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 1mm8_1_A DATA FIRST_RESID 5 DATA SEQUENCE ALHRAADWAK SVFSSAALGD PRRTARLVNV AAQLAKYSGK SITISSEGSK DATA SEQUENCE AAQEGAYRFI RNPNVSAEAI RKAGAMQTVK LAQEFPELLA IEDTTSLSYR DATA SEQUENCE HQVAEELGKL GSIQDKSRGW WVHSVLLLEA TTFRTVGLLH QEWWMRPDDP DATA SEQUENCE ADADEKESGK WLAAAATSRL RMGSMMSNVI AVCDREADIH AYLQDKLAHN DATA SEQUENCE ERFVVRSKHP RKDVESGLYL YDHLKNQPEL GGYQISIPQK GVVDKRGKRK DATA SEQUENCE NRPARKASLS LRSGRITLKQ GNITLNAVLA EEINPPKGET PLKWLLLTSE DATA SEQUENCE PVESLAQALR VIDIYTHRWR IEEFHKAWKT GAGAERQRME KPDNLERMVS DATA SEQUENCE ILSFVAVRLL QLRESFTPXX XXXXXXXXXX XXXXXXQSAE TVLTPDECQL DATA SEQUENCE LGYLDKGKRK RKEKAGSLQW AYMAIARLGG FMDSKRTGIA SWGALWEGWE DATA SEQUENCE ALQSKLDGFL AAKDLMAQGI KIG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.650 177.584 0.111 0.000 1.274 5 A CA 0.000 52.089 52.037 0.087 0.000 0.836 5 A CB 0.000 19.049 19.000 0.082 0.000 0.831 6 L N -0.203 121.037 121.223 0.028 0.000 2.035 6 L HA 0.139 4.479 4.340 -0.000 0.000 0.207 6 L C 1.136 177.993 176.870 -0.022 0.000 1.173 6 L CA 0.221 55.008 54.840 -0.089 0.000 0.852 6 L CB -0.399 41.465 42.059 -0.324 0.000 0.946 6 L HN 0.492 nan 8.230 nan 0.000 0.483 7 H N 1.337 120.467 119.070 0.099 0.000 4.313 7 H HA -0.007 4.549 4.556 -0.000 0.000 0.194 7 H C 1.321 176.744 175.328 0.159 0.000 1.339 7 H CA 0.164 56.277 56.048 0.109 0.000 1.317 7 H CB -0.576 29.235 29.762 0.081 0.000 1.521 7 H HN 0.277 nan 8.280 nan 0.000 0.809 8 R N 1.248 121.918 120.500 0.283 0.000 2.133 8 R HA -0.279 4.061 4.340 -0.000 0.000 0.245 8 R C 2.189 178.681 176.300 0.319 0.000 1.137 8 R CA 1.677 57.941 56.100 0.273 0.000 0.947 8 R CB -0.126 30.332 30.300 0.263 0.000 0.865 8 R HN 0.479 nan 8.270 nan 0.000 0.437 9 A N 0.441 123.448 122.820 0.312 0.000 1.916 9 A HA -0.357 3.963 4.320 -0.000 0.000 0.224 9 A C 2.368 180.194 177.584 0.403 0.000 1.366 9 A CA 2.848 55.088 52.037 0.338 0.000 0.692 9 A CB -1.336 17.817 19.000 0.255 0.000 0.841 9 A HN 0.652 nan 8.150 nan 0.000 0.480 10 A N -0.872 122.117 122.820 0.282 0.000 1.883 10 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 10 A C 1.824 179.523 177.584 0.192 0.000 1.186 10 A CA 1.968 54.128 52.037 0.206 0.000 0.624 10 A CB -0.678 18.412 19.000 0.150 0.000 0.822 10 A HN 0.578 nan 8.150 nan 0.000 0.444 11 D N -1.686 118.837 120.400 0.206 0.000 2.144 11 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 11 D C 1.594 177.992 176.300 0.163 0.000 0.978 11 D CA 1.251 55.343 54.000 0.153 0.000 0.833 11 D CB -0.426 40.462 40.800 0.145 0.000 0.961 11 D HN 0.742 nan 8.370 nan 0.000 0.470 12 W N 2.420 123.762 121.300 0.069 0.000 2.329 12 W HA -0.241 4.419 4.660 0.000 0.000 0.324 12 W C 2.538 179.097 176.519 0.066 0.000 1.222 12 W CA 2.700 60.080 57.345 0.059 0.000 1.270 12 W CB -0.679 28.833 29.460 0.086 0.000 1.167 12 W HN -0.031 nan 8.180 nan 0.000 0.467 13 A N 0.654 123.505 122.820 0.052 0.000 1.927 13 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 13 A C 2.150 179.644 177.584 -0.149 0.000 1.185 13 A CA 2.426 54.359 52.037 -0.173 0.000 0.639 13 A CB -1.149 17.921 19.000 0.116 0.000 0.820 13 A HN 0.458 nan 8.150 nan 0.000 0.451 14 K N -0.039 120.317 120.400 -0.073 0.000 2.026 14 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 14 K C 2.397 178.910 176.600 -0.145 0.000 1.048 14 K CA 1.822 58.064 56.287 -0.074 0.000 0.929 14 K CB -0.247 32.237 32.500 -0.027 0.000 0.713 14 K HN 0.656 nan 8.250 nan 0.000 0.439 15 S N -0.137 115.453 115.700 -0.183 0.000 2.419 15 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 15 S C 1.938 176.329 174.600 -0.348 0.000 1.016 15 S CA 1.258 59.331 58.200 -0.211 0.000 0.974 15 S CB -0.263 62.843 63.200 -0.157 0.000 0.786 15 S HN 0.114 nan 8.310 nan 0.000 0.492 16 V N -0.289 119.281 119.914 -0.572 0.000 2.426 16 V HA 0.194 4.314 4.120 -0.000 0.000 0.242 16 V C 1.634 177.156 176.094 -0.952 0.000 1.036 16 V CA 1.186 62.942 62.300 -0.907 0.000 1.044 16 V CB -0.804 30.112 31.823 -1.511 0.000 0.688 16 V HN 0.547 nan 8.190 nan 0.000 0.462 17 F N -0.679 118.996 119.950 -0.458 0.000 2.682 17 F HA 0.263 4.790 4.527 -0.000 0.000 0.308 17 F C 2.191 177.851 175.800 -0.233 0.000 1.093 17 F CA 0.090 57.878 58.000 -0.353 0.000 1.244 17 F CB -0.226 38.559 39.000 -0.357 0.000 1.052 17 F HN -0.112 nan 8.300 nan 0.000 0.573 18 S N -0.133 115.528 115.700 -0.065 0.000 2.465 18 S HA -0.182 4.288 4.470 -0.000 0.000 0.241 18 S C 2.181 176.749 174.600 -0.052 0.000 1.000 18 S CA 1.557 59.723 58.200 -0.055 0.000 0.964 18 S CB -0.345 62.813 63.200 -0.070 0.000 0.763 18 S HN 0.472 nan 8.310 nan 0.000 0.512 19 S N 0.909 116.566 115.700 -0.072 0.000 2.535 19 S HA 0.430 4.900 4.470 -0.000 0.000 0.214 19 S C 0.723 175.300 174.600 -0.038 0.000 0.980 19 S CA 0.094 58.258 58.200 -0.060 0.000 0.907 19 S CB -0.129 63.022 63.200 -0.081 0.000 0.790 19 S HN 0.391 nan 8.310 nan 0.000 0.510 20 A N 1.575 124.382 122.820 -0.021 0.000 2.563 20 A HA 0.487 4.807 4.320 -0.000 0.000 0.256 20 A C 0.734 178.326 177.584 0.014 0.000 1.056 20 A CA 0.502 52.547 52.037 0.014 0.000 0.775 20 A CB -0.598 18.441 19.000 0.066 0.000 0.973 20 A HN 1.049 nan 8.150 nan 0.000 0.516 21 A N 3.965 126.791 122.820 0.011 0.000 3.094 21 A HA 0.487 4.807 4.320 -0.000 0.000 0.288 21 A C 0.739 178.334 177.584 0.018 0.000 1.519 21 A CA -0.468 51.575 52.037 0.010 0.000 1.227 21 A CB -0.543 18.458 19.000 0.003 0.000 1.175 21 A HN 0.862 nan 8.150 nan 0.000 0.568 22 L N 0.669 121.911 121.223 0.031 0.000 2.675 22 L HA 0.136 4.476 4.340 -0.000 0.000 0.239 22 L C 1.808 178.689 176.870 0.019 0.000 1.151 22 L CA 0.719 55.580 54.840 0.035 0.000 0.905 22 L CB -0.580 41.527 42.059 0.081 0.000 1.057 22 L HN 0.820 nan 8.230 nan 0.000 0.435 23 G N 0.096 108.905 108.800 0.014 0.000 2.267 23 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 23 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 23 G C 0.052 174.958 174.900 0.010 0.000 0.998 23 G CA 0.374 45.479 45.100 0.008 0.000 0.620 23 G HN 0.476 nan 8.290 nan 0.000 0.529 24 D N -0.599 119.812 120.400 0.018 0.000 2.966 24 D HA 0.346 4.986 4.640 -0.000 0.000 0.222 24 D C -1.399 174.914 176.300 0.023 0.000 1.292 24 D CA -0.860 53.151 54.000 0.018 0.000 0.907 24 D CB 2.071 42.883 40.800 0.020 0.000 1.621 24 D HN -0.006 nan 8.370 nan 0.000 0.557 25 P HA -0.166 nan 4.420 nan 0.000 0.216 25 P C 1.231 178.536 177.300 0.008 0.000 1.150 25 P CA 0.900 64.004 63.100 0.007 0.000 0.843 25 P CB 0.581 32.282 31.700 0.001 0.000 0.787 26 R N -0.144 120.365 120.500 0.014 0.000 2.091 26 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 26 R C 2.824 179.143 176.300 0.032 0.000 1.136 26 R CA 1.392 57.501 56.100 0.015 0.000 0.959 26 R CB -0.417 29.895 30.300 0.021 0.000 0.856 26 R HN 0.255 nan 8.270 nan 0.000 0.437 27 R N -0.246 120.296 120.500 0.069 0.000 2.073 27 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 27 R C 2.259 178.630 176.300 0.119 0.000 1.134 27 R CA 1.863 58.059 56.100 0.160 0.000 0.952 27 R CB -0.703 29.693 30.300 0.159 0.000 0.850 27 R HN 0.225 nan 8.270 nan 0.000 0.433 28 T N 1.276 115.863 114.554 0.055 0.000 2.759 28 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 28 T C 2.023 176.678 174.700 -0.075 0.000 1.042 28 T CA 1.447 63.548 62.100 0.002 0.000 1.140 28 T CB -0.235 68.634 68.868 0.002 0.000 0.864 28 T HN 0.400 nan 8.240 nan 0.000 0.455 29 A N 1.990 124.772 122.820 -0.063 0.000 1.841 29 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 29 A C 2.288 179.774 177.584 -0.163 0.000 1.195 29 A CA 1.833 53.817 52.037 -0.088 0.000 0.611 29 A CB -0.608 18.361 19.000 -0.052 0.000 0.835 29 A HN 0.308 nan 8.150 nan 0.000 0.443 30 R N -0.225 120.170 120.500 -0.176 0.000 2.103 30 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 30 R C 1.876 177.813 176.300 -0.604 0.000 1.142 30 R CA 1.865 57.791 56.100 -0.291 0.000 0.960 30 R CB -1.138 29.053 30.300 -0.182 0.000 0.858 30 R HN 0.456 nan 8.270 nan 0.000 0.439 31 L N -0.092 120.655 121.223 -0.794 0.000 2.013 31 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 31 L C 2.044 178.519 176.870 -0.658 0.000 1.073 31 L CA 1.882 56.117 54.840 -1.008 0.000 0.753 31 L CB -0.807 40.909 42.059 -0.570 0.000 0.890 31 L HN 0.107 nan 8.230 nan 0.000 0.432 32 V N 0.443 120.120 119.914 -0.394 0.000 2.407 32 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 32 V C 2.409 178.383 176.094 -0.199 0.000 1.055 32 V CA 1.925 64.073 62.300 -0.252 0.000 1.049 32 V CB -1.045 30.704 31.823 -0.123 0.000 0.662 32 V HN 0.541 nan 8.190 nan 0.000 0.455 33 N N 0.306 118.881 118.700 -0.207 0.000 2.171 33 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 33 N C 1.892 177.315 175.510 -0.145 0.000 1.021 33 N CA 1.349 54.319 53.050 -0.133 0.000 0.854 33 N CB -0.287 38.131 38.487 -0.116 0.000 0.994 33 N HN 0.383 nan 8.380 nan 0.000 0.426 34 V N 2.181 121.938 119.914 -0.263 0.000 2.282 34 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 34 V C 2.588 178.595 176.094 -0.144 0.000 1.057 34 V CA 1.974 64.133 62.300 -0.235 0.000 1.032 34 V CB -1.082 30.517 31.823 -0.374 0.000 0.645 34 V HN 0.276 nan 8.190 nan 0.000 0.447 35 A N 0.151 122.840 122.820 -0.218 0.000 1.865 35 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 35 A C 2.479 180.181 177.584 0.196 0.000 1.191 35 A CA 2.506 54.512 52.037 -0.052 0.000 0.623 35 A CB -1.048 17.781 19.000 -0.285 0.000 0.826 35 A HN 0.623 nan 8.150 nan 0.000 0.444 36 A N 0.291 123.201 122.820 0.149 0.000 1.917 36 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 36 A C 2.197 179.900 177.584 0.199 0.000 1.182 36 A CA 2.054 54.227 52.037 0.226 0.000 0.633 36 A CB -0.820 18.265 19.000 0.142 0.000 0.819 36 A HN 0.806 nan 8.150 nan 0.000 0.448 37 Q N -0.446 119.440 119.800 0.143 0.000 2.123 37 Q HA -0.016 4.324 4.340 -0.000 0.000 0.199 37 Q C 2.020 178.183 176.000 0.272 0.000 0.966 37 Q CA 1.327 57.256 55.803 0.211 0.000 0.845 37 Q CB -0.515 28.297 28.738 0.125 0.000 0.907 37 Q HN 0.609 nan 8.270 nan 0.000 0.439 38 L N 1.099 122.429 121.223 0.179 0.000 2.017 38 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 38 L C 2.760 179.730 176.870 0.168 0.000 1.073 38 L CA 1.112 56.054 54.840 0.170 0.000 0.745 38 L CB -0.743 41.392 42.059 0.127 0.000 0.894 38 L HN 0.314 nan 8.230 nan 0.000 0.432 39 A N -0.038 122.882 122.820 0.166 0.000 1.978 39 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 39 A C 2.399 180.044 177.584 0.103 0.000 1.170 39 A CA 2.054 54.103 52.037 0.021 0.000 0.636 39 A CB -0.457 18.518 19.000 -0.042 0.000 0.810 39 A HN 0.361 nan 8.150 nan 0.000 0.448 40 K N -1.928 118.571 120.400 0.164 0.000 2.103 40 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 40 K C -0.180 176.386 176.600 -0.057 0.000 1.052 40 K CA 0.938 57.267 56.287 0.069 0.000 0.945 40 K CB -0.100 32.383 32.500 -0.028 0.000 0.722 40 K HN 0.525 nan 8.250 nan 0.000 0.443 41 Y N 1.278 121.707 120.300 0.215 0.000 2.724 41 Y HA 0.277 4.827 4.550 -0.000 0.000 0.370 41 Y C -0.354 175.646 175.900 0.166 0.000 0.978 41 Y CA -0.701 57.532 58.100 0.221 0.000 1.443 41 Y CB 0.698 39.238 38.460 0.134 0.000 1.386 41 Y HN -0.132 nan 8.280 nan 0.000 0.557 42 S N 0.945 116.753 115.700 0.180 0.000 2.642 42 S HA 0.151 4.621 4.470 -0.000 0.000 0.308 42 S C 1.324 175.908 174.600 -0.026 0.000 1.255 42 S CA 1.174 59.288 58.200 -0.143 0.000 1.057 42 S CB 0.076 62.730 63.200 -0.911 0.000 0.785 42 S HN 1.029 nan 8.310 nan 0.000 0.500 43 G N 1.859 110.650 108.800 -0.014 0.000 2.203 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 43 G C -0.166 174.796 174.900 0.103 0.000 1.012 43 G CA 0.665 45.793 45.100 0.047 0.000 0.749 43 G HN 0.560 nan 8.290 nan 0.000 0.512 44 K N 0.209 120.688 120.400 0.131 0.000 2.340 44 K HA 0.704 5.024 4.320 -0.000 0.000 0.244 44 K C 0.707 177.362 176.600 0.091 0.000 0.973 44 K CA 0.068 56.434 56.287 0.132 0.000 0.828 44 K CB 1.381 34.000 32.500 0.197 0.000 1.226 44 K HN 0.406 nan 8.250 nan 0.000 0.437 45 S N 1.380 117.118 115.700 0.064 0.000 2.573 45 S HA 0.089 4.559 4.470 -0.000 0.000 0.277 45 S C 1.539 176.147 174.600 0.013 0.000 1.346 45 S CA -0.338 57.892 58.200 0.051 0.000 1.034 45 S CB 0.109 63.342 63.200 0.056 0.000 0.879 45 S HN 0.553 nan 8.310 nan 0.000 0.528 46 I N 1.617 122.185 120.570 -0.004 0.000 2.145 46 I HA -0.254 3.916 4.170 -0.000 0.000 0.244 46 I C 2.738 178.803 176.117 -0.087 0.000 1.075 46 I CA 1.834 63.070 61.300 -0.108 0.000 1.332 46 I CB -1.279 36.514 38.000 -0.344 0.000 1.033 46 I HN 0.768 nan 8.210 nan 0.000 0.410 47 T N 1.635 116.195 114.554 0.011 0.000 2.570 47 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 47 T C 1.935 176.582 174.700 -0.088 0.000 1.071 47 T CA 1.800 63.908 62.100 0.013 0.000 1.172 47 T CB -0.273 68.630 68.868 0.057 0.000 0.864 47 T HN 0.148 nan 8.240 nan 0.000 0.421 48 I N 2.012 122.514 120.570 -0.112 0.000 2.194 48 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 48 I C 2.780 178.567 176.117 -0.551 0.000 1.093 48 I CA 1.889 63.046 61.300 -0.238 0.000 1.355 48 I CB -1.730 36.175 38.000 -0.158 0.000 1.046 48 I HN 0.388 nan 8.210 nan 0.000 0.413 49 S N -0.294 115.137 115.700 -0.448 0.000 2.507 49 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 49 S C 1.901 176.306 174.600 -0.325 0.000 0.988 49 S CA 1.164 59.046 58.200 -0.530 0.000 0.944 49 S CB -0.326 62.838 63.200 -0.061 0.000 0.762 49 S HN 0.352 nan 8.310 nan 0.000 0.526 50 S N 1.140 116.697 115.700 -0.238 0.000 2.527 50 S HA 0.124 4.594 4.470 -0.000 0.000 0.222 50 S C 0.109 174.643 174.600 -0.111 0.000 0.985 50 S CA 0.228 58.352 58.200 -0.127 0.000 0.921 50 S CB -0.408 62.745 63.200 -0.079 0.000 0.772 50 S HN 0.743 nan 8.310 nan 0.000 0.529 51 E N -0.063 120.028 120.200 -0.182 0.000 2.230 51 E HA -0.208 4.142 4.350 -0.000 0.000 0.206 51 E C 0.721 177.293 176.600 -0.047 0.000 1.309 51 E CA 0.072 56.413 56.400 -0.099 0.000 0.697 51 E CB -2.096 27.594 29.700 -0.017 0.000 1.146 51 E HN 0.608 nan 8.360 nan 0.000 0.363 52 G N 0.289 109.059 108.800 -0.050 0.000 2.186 52 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.266 52 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.266 52 G C 0.332 175.224 174.900 -0.014 0.000 0.982 52 G CA 0.690 45.776 45.100 -0.024 0.000 0.670 52 G HN 0.540 nan 8.290 nan 0.000 0.533 53 S N 0.616 116.304 115.700 -0.020 0.000 2.681 53 S HA 0.391 4.861 4.470 -0.000 0.000 0.313 53 S C 1.960 176.559 174.600 -0.002 0.000 1.137 53 S CA -0.082 58.112 58.200 -0.011 0.000 1.045 53 S CB 0.205 63.396 63.200 -0.015 0.000 1.208 53 S HN 0.329 nan 8.310 nan 0.000 0.523 54 K N 2.984 123.387 120.400 0.006 0.000 2.034 54 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 54 K C 2.180 178.793 176.600 0.022 0.000 1.051 54 K CA 1.608 57.906 56.287 0.018 0.000 0.931 54 K CB -0.769 31.741 32.500 0.016 0.000 0.715 54 K HN 0.689 nan 8.250 nan 0.000 0.446 55 A N 1.129 123.956 122.820 0.013 0.000 2.076 55 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 55 A C 2.313 179.902 177.584 0.008 0.000 1.160 55 A CA 1.965 54.010 52.037 0.012 0.000 0.653 55 A CB -0.394 18.609 19.000 0.006 0.000 0.801 55 A HN 0.369 nan 8.150 nan 0.000 0.455 56 A N -0.999 121.820 122.820 -0.002 0.000 1.850 56 A HA -0.090 4.230 4.320 -0.000 0.000 0.212 56 A C 2.151 179.722 177.584 -0.021 0.000 1.208 56 A CA 1.433 53.459 52.037 -0.019 0.000 0.609 56 A CB -0.714 18.269 19.000 -0.029 0.000 0.860 56 A HN 0.561 nan 8.150 nan 0.000 0.448 57 Q N -0.644 119.154 119.800 -0.003 0.000 2.062 57 Q HA -0.274 4.066 4.340 -0.000 0.000 0.209 57 Q C 1.928 177.989 176.000 0.103 0.000 0.996 57 Q CA 2.067 57.887 55.803 0.028 0.000 0.859 57 Q CB -0.202 28.599 28.738 0.104 0.000 0.920 57 Q HN 0.588 nan 8.270 nan 0.000 0.415 58 E N -0.796 119.473 120.200 0.115 0.000 2.204 58 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 58 E C 1.783 178.444 176.600 0.102 0.000 0.990 58 E CA 1.113 57.593 56.400 0.133 0.000 0.821 58 E CB -0.248 29.501 29.700 0.081 0.000 0.750 58 E HN 0.584 nan 8.360 nan 0.000 0.477 59 G N 0.714 109.543 108.800 0.049 0.000 2.403 59 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 59 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 59 G C 1.692 176.615 174.900 0.039 0.000 1.154 59 G CA 0.904 46.026 45.100 0.036 0.000 0.784 59 G HN 0.368 nan 8.290 nan 0.000 0.538 60 A N 0.495 123.294 122.820 -0.036 0.000 1.832 60 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 60 A C 2.178 179.739 177.584 -0.038 0.000 1.200 60 A CA 1.428 53.401 52.037 -0.106 0.000 0.610 60 A CB -0.867 17.952 19.000 -0.303 0.000 0.842 60 A HN 0.399 nan 8.150 nan 0.000 0.444 61 Y N -0.279 120.062 120.300 0.068 0.000 2.256 61 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 61 Y C 2.753 178.687 175.900 0.055 0.000 1.155 61 Y CA 1.645 59.778 58.100 0.054 0.000 1.203 61 Y CB -0.154 38.322 38.460 0.028 0.000 0.980 61 Y HN 0.225 nan 8.280 nan 0.000 0.530 62 R N -1.102 119.517 120.500 0.199 0.000 2.115 62 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 62 R C 2.036 178.405 176.300 0.116 0.000 1.111 62 R CA 1.481 57.661 56.100 0.133 0.000 0.976 62 R CB -0.455 29.910 30.300 0.108 0.000 0.870 62 R HN 0.329 nan 8.270 nan 0.000 0.445 63 F N 1.949 121.898 119.950 -0.001 0.000 2.098 63 F HA -0.090 4.437 4.527 -0.000 0.000 0.294 63 F C 1.999 177.787 175.800 -0.021 0.000 1.107 63 F CA 1.323 59.307 58.000 -0.027 0.000 1.234 63 F CB -0.201 38.762 39.000 -0.062 0.000 1.002 63 F HN -0.101 nan 8.300 nan 0.000 0.472 64 I N -0.930 119.650 120.570 0.018 0.000 3.083 64 I HA -0.090 4.080 4.170 -0.000 0.000 0.273 64 I C 2.048 178.111 176.117 -0.090 0.000 1.297 64 I CA 1.299 62.554 61.300 -0.075 0.000 1.452 64 I CB -0.633 37.410 38.000 0.073 0.000 1.078 64 I HN 0.256 nan 8.210 nan 0.000 0.484 65 R N 1.952 122.415 120.500 -0.062 0.000 2.404 65 R HA 0.141 4.481 4.340 -0.000 0.000 0.237 65 R C 0.584 176.838 176.300 -0.078 0.000 0.907 65 R CA -0.196 55.883 56.100 -0.036 0.000 1.063 65 R CB 0.083 30.400 30.300 0.028 0.000 1.134 65 R HN 0.451 nan 8.270 nan 0.000 0.529 66 N N 1.923 120.535 118.700 -0.146 0.000 2.406 66 N HA 0.046 4.786 4.740 -0.000 0.000 0.265 66 N C -1.933 173.489 175.510 -0.146 0.000 1.203 66 N CA -1.447 51.521 53.050 -0.136 0.000 0.945 66 N CB 1.253 39.647 38.487 -0.156 0.000 1.165 66 N HN -0.029 nan 8.380 nan 0.000 0.485 67 P HA -0.084 nan 4.420 nan 0.000 0.231 67 P C -0.300 176.958 177.300 -0.070 0.000 1.154 67 P CA 1.187 64.247 63.100 -0.067 0.000 0.762 67 P CB 0.077 31.754 31.700 -0.039 0.000 0.790 68 N N -1.990 116.657 118.700 -0.088 0.000 2.236 68 N HA 0.070 4.810 4.740 -0.000 0.000 0.196 68 N C -0.527 174.924 175.510 -0.097 0.000 1.114 68 N CA -0.162 52.845 53.050 -0.071 0.000 0.859 68 N CB 0.564 39.023 38.487 -0.047 0.000 0.982 68 N HN -0.098 nan 8.380 nan 0.000 0.493 69 V N 1.422 121.233 119.914 -0.171 0.000 2.333 69 V HA 0.148 4.268 4.120 -0.000 0.000 0.274 69 V C 0.182 176.175 176.094 -0.169 0.000 1.028 69 V CA -0.670 61.502 62.300 -0.214 0.000 0.851 69 V CB 1.152 32.674 31.823 -0.502 0.000 1.000 69 V HN 0.069 nan 8.190 nan 0.000 0.456 70 S N 4.808 120.448 115.700 -0.100 0.000 2.430 70 S HA 0.327 4.797 4.470 -0.000 0.000 0.282 70 S C 1.490 176.033 174.600 -0.095 0.000 1.186 70 S CA -0.041 58.110 58.200 -0.082 0.000 1.060 70 S CB 0.957 64.131 63.200 -0.044 0.000 0.966 70 S HN 0.975 nan 8.310 nan 0.000 0.501 71 A N 4.725 127.458 122.820 -0.146 0.000 2.032 71 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 71 A C 2.008 179.490 177.584 -0.169 0.000 1.165 71 A CA 1.834 53.752 52.037 -0.198 0.000 0.645 71 A CB -0.567 18.219 19.000 -0.356 0.000 0.807 71 A HN 0.921 nan 8.150 nan 0.000 0.453 72 E N -0.527 119.596 120.200 -0.129 0.000 2.047 72 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 72 E C 2.409 179.000 176.600 -0.015 0.000 0.987 72 E CA 0.826 57.180 56.400 -0.077 0.000 0.799 72 E CB -0.279 29.399 29.700 -0.037 0.000 0.752 72 E HN 0.607 nan 8.360 nan 0.000 0.449 73 A N 1.266 124.081 122.820 -0.009 0.000 1.917 73 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 73 A C 2.141 179.751 177.584 0.042 0.000 1.182 73 A CA 1.385 53.431 52.037 0.014 0.000 0.633 73 A CB -0.774 18.232 19.000 0.010 0.000 0.819 73 A HN 0.193 nan 8.150 nan 0.000 0.448 74 I N -1.256 119.351 120.570 0.062 0.000 2.076 74 I HA -0.311 3.859 4.170 -0.000 0.000 0.237 74 I C 2.812 179.031 176.117 0.169 0.000 1.059 74 I CA 1.832 63.221 61.300 0.148 0.000 1.317 74 I CB -0.465 37.638 38.000 0.171 0.000 1.037 74 I HN 0.309 nan 8.210 nan 0.000 0.398 75 R N 0.556 121.174 120.500 0.198 0.000 2.103 75 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 75 R C 2.430 178.857 176.300 0.211 0.000 1.142 75 R CA 1.368 57.662 56.100 0.325 0.000 0.960 75 R CB -0.316 30.062 30.300 0.131 0.000 0.858 75 R HN 0.227 nan 8.270 nan 0.000 0.439 76 K N 0.784 121.236 120.400 0.086 0.000 2.032 76 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 76 K C 1.906 178.494 176.600 -0.020 0.000 1.048 76 K CA 1.830 58.143 56.287 0.043 0.000 0.927 76 K CB -0.344 32.172 32.500 0.028 0.000 0.712 76 K HN 0.177 nan 8.250 nan 0.000 0.441 77 A N 0.484 123.264 122.820 -0.067 0.000 1.859 77 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 77 A C 2.487 179.847 177.584 -0.374 0.000 1.198 77 A CA 2.475 54.404 52.037 -0.180 0.000 0.629 77 A CB -1.424 17.492 19.000 -0.140 0.000 0.830 77 A HN 0.495 nan 8.150 nan 0.000 0.446 78 G N -0.837 107.568 108.800 -0.658 0.000 2.450 78 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.220 78 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.220 78 G C 1.662 176.433 174.900 -0.216 0.000 1.130 78 G CA 1.591 46.100 45.100 -0.984 0.000 0.760 78 G HN 0.873 nan 8.290 nan 0.000 0.557 79 A N 0.540 123.354 122.820 -0.011 0.000 1.898 79 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 79 A C 2.417 179.978 177.584 -0.038 0.000 1.181 79 A CA 1.762 53.816 52.037 0.030 0.000 0.620 79 A CB -0.299 18.740 19.000 0.064 0.000 0.819 79 A HN 0.275 nan 8.150 nan 0.000 0.442 80 M N -0.686 118.870 119.600 -0.074 0.000 2.149 80 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 80 M C 2.199 178.441 176.300 -0.097 0.000 1.064 80 M CA 1.880 57.136 55.300 -0.075 0.000 1.102 80 M CB -1.276 31.274 32.600 -0.083 0.000 1.369 80 M HN 0.601 nan 8.290 nan 0.000 0.408 81 Q N 0.293 119.998 119.800 -0.158 0.000 2.124 81 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 81 Q C 1.757 177.698 176.000 -0.098 0.000 0.977 81 Q CA 2.222 57.925 55.803 -0.166 0.000 0.850 81 Q CB -0.447 28.120 28.738 -0.286 0.000 0.901 81 Q HN 0.485 nan 8.270 nan 0.000 0.429 82 T N -0.253 114.255 114.554 -0.076 0.000 2.674 82 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 82 T C 1.797 176.490 174.700 -0.011 0.000 1.039 82 T CA 1.512 63.592 62.100 -0.034 0.000 1.150 82 T CB -0.465 68.385 68.868 -0.029 0.000 0.864 82 T HN 0.126 nan 8.240 nan 0.000 0.427 83 V N 1.854 121.758 119.914 -0.016 0.000 2.324 83 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 83 V C 2.523 178.616 176.094 -0.002 0.000 1.060 83 V CA 1.827 64.125 62.300 -0.004 0.000 1.042 83 V CB -0.612 31.204 31.823 -0.012 0.000 0.650 83 V HN 0.458 nan 8.190 nan 0.000 0.450 84 K N -0.070 120.317 120.400 -0.022 0.000 2.009 84 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 84 K C 2.162 178.757 176.600 -0.009 0.000 1.049 84 K CA 1.769 58.040 56.287 -0.027 0.000 0.929 84 K CB -0.281 32.190 32.500 -0.049 0.000 0.714 84 K HN 0.410 nan 8.250 nan 0.000 0.440 85 L N 0.539 121.770 121.223 0.012 0.000 2.127 85 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 85 L C 2.595 179.564 176.870 0.165 0.000 1.089 85 L CA 1.078 55.959 54.840 0.067 0.000 0.757 85 L CB -0.576 41.542 42.059 0.098 0.000 0.899 85 L HN 0.306 nan 8.230 nan 0.000 0.434 86 A N -0.399 122.515 122.820 0.157 0.000 1.972 86 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 86 A C 2.118 179.804 177.584 0.169 0.000 1.169 86 A CA 1.255 53.438 52.037 0.243 0.000 0.635 86 A CB -0.462 18.608 19.000 0.116 0.000 0.810 86 A HN 0.478 nan 8.150 nan 0.000 0.446 87 Q N -0.432 119.389 119.800 0.035 0.000 2.585 87 Q HA -0.189 4.151 4.340 -0.000 0.000 0.219 87 Q C 0.953 176.880 176.000 -0.123 0.000 0.984 87 Q CA 1.356 57.140 55.803 -0.031 0.000 0.915 87 Q CB -0.155 28.556 28.738 -0.045 0.000 0.967 87 Q HN 0.996 nan 8.270 nan 0.000 0.530 88 E N -1.079 118.948 120.200 -0.288 0.000 2.624 88 E HA 0.150 4.500 4.350 -0.000 0.000 0.210 88 E C -0.658 175.469 176.600 -0.788 0.000 0.997 88 E CA -0.307 55.764 56.400 -0.548 0.000 0.999 88 E CB 0.406 29.690 29.700 -0.694 0.000 1.040 88 E HN 0.027 nan 8.360 nan 0.000 0.469 89 F N 0.933 120.858 119.950 -0.041 0.000 2.551 89 F HA 0.383 4.910 4.527 -0.000 0.000 0.316 89 F C -1.464 174.311 175.800 -0.041 0.000 1.089 89 F CA -2.424 55.547 58.000 -0.048 0.000 0.915 89 F CB 1.793 40.760 39.000 -0.056 0.000 1.186 89 F HN -0.208 nan 8.300 nan 0.000 0.456 90 P HA -0.087 nan 4.420 nan 0.000 0.217 90 P C -0.294 177.042 177.300 0.059 0.000 1.154 90 P CA 1.175 64.311 63.100 0.061 0.000 0.841 90 P CB 0.798 32.518 31.700 0.033 0.000 0.788 91 E N -0.202 120.033 120.200 0.059 0.000 2.246 91 E HA 0.506 4.856 4.350 -0.000 0.000 0.266 91 E C -1.194 175.407 176.600 0.002 0.000 0.880 91 E CA -0.597 55.819 56.400 0.027 0.000 0.762 91 E CB 1.295 30.998 29.700 0.006 0.000 1.180 91 E HN -0.002 nan 8.360 nan 0.000 0.416 92 L N 4.657 125.886 121.223 0.011 0.000 2.346 92 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 92 L C -0.586 176.291 176.870 0.011 0.000 1.007 92 L CA -0.894 53.934 54.840 -0.020 0.000 0.818 92 L CB 1.461 43.518 42.059 -0.004 0.000 1.284 92 L HN 0.423 nan 8.230 nan 0.000 0.424 93 L N 2.782 124.008 121.223 0.006 0.000 2.295 93 L HA 0.608 4.948 4.340 -0.000 0.000 0.285 93 L C 0.082 176.965 176.870 0.022 0.000 1.035 93 L CA -0.516 54.353 54.840 0.049 0.000 0.806 93 L CB 1.735 43.850 42.059 0.093 0.000 1.214 93 L HN 0.687 nan 8.230 nan 0.000 0.426 94 A N 5.573 128.423 122.820 0.051 0.000 2.654 94 A HA 0.482 4.802 4.320 -0.000 0.000 0.345 94 A C -0.099 177.521 177.584 0.060 0.000 1.368 94 A CA -0.590 51.471 52.037 0.040 0.000 0.895 94 A CB -0.061 18.977 19.000 0.064 0.000 1.143 94 A HN 0.487 nan 8.150 nan 0.000 0.490 95 I N 1.153 121.731 120.570 0.014 0.000 2.648 95 I HA 0.180 4.349 4.170 -0.000 0.000 0.284 95 I C 0.648 176.780 176.117 0.026 0.000 1.153 95 I CA 0.584 61.897 61.300 0.021 0.000 1.426 95 I CB 0.248 38.225 38.000 -0.038 0.000 1.381 95 I HN 0.703 nan 8.210 nan 0.000 0.571 96 E N 4.161 124.428 120.200 0.112 0.000 2.246 96 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 96 E C -1.627 175.074 176.600 0.169 0.000 0.880 96 E CA -0.411 56.044 56.400 0.093 0.000 0.762 96 E CB 1.943 31.805 29.700 0.269 0.000 1.180 96 E HN 0.676 nan 8.360 nan 0.000 0.416 97 D N 1.261 121.638 120.400 -0.039 0.000 2.725 97 D HA 0.359 4.999 4.640 -0.000 0.000 0.292 97 D C -1.557 174.818 176.300 0.126 0.000 1.288 97 D CA -0.186 53.903 54.000 0.148 0.000 0.784 97 D CB 2.158 43.092 40.800 0.224 0.000 1.308 97 D HN 0.277 nan 8.370 nan 0.000 0.429 98 T N 0.437 115.145 114.554 0.256 0.000 2.912 98 T HA 0.749 5.099 4.350 -0.000 0.000 0.288 98 T C -0.798 173.931 174.700 0.050 0.000 1.030 98 T CA -0.392 61.852 62.100 0.239 0.000 1.020 98 T CB 1.751 70.786 68.868 0.278 0.000 1.056 98 T HN 0.336 nan 8.240 nan 0.000 0.480 99 T N 0.500 114.986 114.554 -0.114 0.000 2.787 99 T HA 0.699 5.049 4.350 -0.000 0.000 0.297 99 T C -1.381 173.085 174.700 -0.391 0.000 1.221 99 T CA -0.585 61.279 62.100 -0.392 0.000 1.006 99 T CB 1.370 69.580 68.868 -1.097 0.000 1.328 99 T HN 0.737 nan 8.240 nan 0.000 0.509 100 S N 1.276 116.607 115.700 -0.616 0.000 2.566 100 S HA 0.800 5.270 4.470 -0.000 0.000 0.298 100 S C -1.234 172.876 174.600 -0.817 0.000 1.083 100 S CA -0.854 56.768 58.200 -0.962 0.000 0.978 100 S CB 1.069 63.366 63.200 -1.504 0.000 1.073 100 S HN 0.645 nan 8.310 nan 0.000 0.491 101 L N 2.787 123.526 121.223 -0.806 0.000 2.298 101 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 101 L C 0.073 176.503 176.870 -0.733 0.000 1.013 101 L CA -0.507 53.884 54.840 -0.747 0.000 0.824 101 L CB 1.771 43.474 42.059 -0.594 0.000 1.221 101 L HN 0.882 nan 8.230 nan 0.000 0.418 102 S N 3.293 118.479 115.700 -0.856 0.000 2.454 102 S HA 0.719 5.189 4.470 -0.000 0.000 0.306 102 S C -1.079 172.963 174.600 -0.931 0.000 1.100 102 S CA -0.367 57.397 58.200 -0.727 0.000 1.087 102 S CB 0.839 63.751 63.200 -0.480 0.000 1.019 102 S HN 0.374 nan 8.310 nan 0.000 0.480 103 Y N 1.832 122.032 120.300 -0.166 0.000 2.512 103 Y HA 0.575 5.125 4.550 -0.000 0.000 0.348 103 Y C 0.931 176.752 175.900 -0.132 0.000 0.990 103 Y CA -1.041 56.995 58.100 -0.106 0.000 1.033 103 Y CB 2.159 40.537 38.460 -0.136 0.000 1.259 103 Y HN 0.648 nan 8.280 nan 0.000 0.461 104 R N 0.587 121.148 120.500 0.100 0.000 2.596 104 R HA 0.128 4.468 4.340 -0.000 0.000 0.369 104 R C -0.490 175.847 176.300 0.062 0.000 1.042 104 R CA -0.279 55.840 56.100 0.031 0.000 1.120 104 R CB 0.243 30.558 30.300 0.025 0.000 1.353 104 R HN 0.644 nan 8.270 nan 0.000 0.564 105 H N -1.100 117.990 119.070 0.034 0.000 2.544 105 H HA 0.245 4.801 4.556 -0.000 0.000 0.342 105 H C 0.334 175.654 175.328 -0.013 0.000 1.185 105 H CA -0.684 55.369 56.048 0.008 0.000 1.264 105 H CB 0.945 30.714 29.762 0.011 0.000 1.607 105 H HN -0.159 nan 8.280 nan 0.000 0.550 106 Q N 0.041 119.850 119.800 0.014 0.000 2.208 106 Q HA -0.227 4.113 4.340 -0.000 0.000 0.219 106 Q C 2.007 177.922 176.000 -0.142 0.000 1.027 106 Q CA 2.589 58.363 55.803 -0.048 0.000 0.925 106 Q CB -0.224 28.517 28.738 0.006 0.000 1.006 106 Q HN 0.541 nan 8.270 nan 0.000 0.415 107 V N 0.304 120.075 119.914 -0.238 0.000 2.828 107 V HA -0.268 3.852 4.120 -0.000 0.000 0.260 107 V C 1.974 177.887 176.094 -0.302 0.000 1.101 107 V CA 1.643 63.785 62.300 -0.264 0.000 1.123 107 V CB -0.649 31.000 31.823 -0.289 0.000 0.704 107 V HN 0.482 nan 8.190 nan 0.000 0.493 108 A N -0.094 122.532 122.820 -0.323 0.000 1.917 108 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 108 A C 1.972 179.438 177.584 -0.196 0.000 1.182 108 A CA 2.095 53.987 52.037 -0.242 0.000 0.633 108 A CB -0.606 18.287 19.000 -0.178 0.000 0.819 108 A HN 0.699 nan 8.150 nan 0.000 0.448 109 E N -0.170 119.939 120.200 -0.152 0.000 2.219 109 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 109 E C 1.470 177.995 176.600 -0.125 0.000 0.998 109 E CA 1.401 57.731 56.400 -0.116 0.000 0.818 109 E CB -0.178 29.471 29.700 -0.085 0.000 0.741 109 E HN 0.759 nan 8.360 nan 0.000 0.477 110 E N 0.076 120.183 120.200 -0.155 0.000 2.479 110 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 110 E C 0.197 176.662 176.600 -0.226 0.000 1.049 110 E CA -0.116 56.194 56.400 -0.152 0.000 0.870 110 E CB 0.356 29.979 29.700 -0.129 0.000 0.944 110 E HN 0.189 nan 8.360 nan 0.000 0.492 111 L N 0.039 121.085 121.223 -0.295 0.000 2.365 111 L HA 0.401 4.741 4.340 -0.000 0.000 0.267 111 L C 1.027 177.710 176.870 -0.310 0.000 1.033 111 L CA -0.963 53.609 54.840 -0.446 0.000 0.802 111 L CB 0.858 42.574 42.059 -0.571 0.000 1.267 111 L HN -0.024 nan 8.230 nan 0.000 0.457 112 G N 0.112 108.704 108.800 -0.348 0.000 2.684 112 G HA2 0.127 4.087 3.960 -0.000 0.000 0.255 112 G HA3 0.127 4.087 3.960 -0.000 0.000 0.255 112 G C -0.618 174.210 174.900 -0.119 0.000 1.219 112 G CA -0.411 44.592 45.100 -0.163 0.000 0.901 112 G HN 0.586 nan 8.290 nan 0.000 0.548 113 K N -0.001 120.404 120.400 0.008 0.000 2.205 113 K HA 0.347 4.667 4.320 -0.000 0.000 0.279 113 K C 0.703 177.393 176.600 0.149 0.000 1.027 113 K CA -0.485 55.829 56.287 0.045 0.000 0.932 113 K CB 0.617 33.163 32.500 0.078 0.000 1.032 113 K HN 0.373 nan 8.250 nan 0.000 0.466 114 L N 2.337 123.596 121.223 0.060 0.000 2.500 114 L HA 0.268 4.608 4.340 -0.000 0.000 0.219 114 L C 1.215 178.221 176.870 0.226 0.000 1.057 114 L CA 0.236 55.142 54.840 0.111 0.000 0.854 114 L CB 0.559 42.492 42.059 -0.211 0.000 1.078 114 L HN 0.892 nan 8.230 nan 0.000 0.480 115 G N -1.049 107.814 108.800 0.105 0.000 3.382 115 G HA2 0.152 4.112 3.960 -0.000 0.000 0.183 115 G HA3 0.152 4.112 3.960 -0.000 0.000 0.183 115 G C -0.694 174.241 174.900 0.059 0.000 1.246 115 G CA -0.017 45.135 45.100 0.087 0.000 0.828 115 G HN -0.090 nan 8.290 nan 0.000 0.728 116 S N -0.115 115.604 115.700 0.032 0.000 2.565 116 S HA 0.218 4.688 4.470 -0.000 0.000 0.276 116 S C 1.841 176.450 174.600 0.014 0.000 1.326 116 S CA -0.583 57.630 58.200 0.021 0.000 1.045 116 S CB 0.242 63.450 63.200 0.013 0.000 0.918 116 S HN 0.307 nan 8.310 nan 0.000 0.505 117 I N 3.555 124.133 120.570 0.014 0.000 2.502 117 I HA -0.226 3.944 4.170 -0.000 0.000 0.258 117 I C 1.890 178.005 176.117 -0.003 0.000 1.172 117 I CA 1.184 62.488 61.300 0.007 0.000 1.430 117 I CB -0.272 37.733 38.000 0.007 0.000 1.086 117 I HN 0.623 nan 8.210 nan 0.000 0.440 118 Q N -0.001 119.797 119.800 -0.003 0.000 2.408 118 Q HA 0.058 4.398 4.340 -0.000 0.000 0.205 118 Q C 0.078 176.070 176.000 -0.014 0.000 0.919 118 Q CA 0.296 56.094 55.803 -0.008 0.000 0.932 118 Q CB -0.054 28.680 28.738 -0.005 0.000 1.058 118 Q HN 0.328 nan 8.270 nan 0.000 0.517 119 D N 0.872 121.264 120.400 -0.013 0.000 2.493 119 D HA 0.000 4.640 4.640 -0.000 0.000 0.240 119 D C 1.140 177.419 176.300 -0.034 0.000 1.142 119 D CA 0.601 54.588 54.000 -0.022 0.000 0.872 119 D CB 1.009 41.797 40.800 -0.020 0.000 1.173 119 D HN 0.233 nan 8.370 nan 0.000 0.467 120 K N 1.553 121.932 120.400 -0.036 0.000 2.057 120 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 120 K C 1.180 177.743 176.600 -0.061 0.000 1.050 120 K CA 0.694 56.956 56.287 -0.042 0.000 0.935 120 K CB -0.488 31.993 32.500 -0.032 0.000 0.715 120 K HN 0.411 nan 8.250 nan 0.000 0.439 121 S N 1.507 117.166 115.700 -0.068 0.000 2.466 121 S HA 0.326 4.796 4.470 -0.000 0.000 0.286 121 S C -0.053 174.470 174.600 -0.128 0.000 1.221 121 S CA -0.221 57.919 58.200 -0.100 0.000 1.091 121 S CB 0.052 63.185 63.200 -0.111 0.000 0.956 121 S HN 0.523 nan 8.310 nan 0.000 0.501 122 R N 1.112 121.524 120.500 -0.148 0.000 2.905 122 R HA 0.868 5.208 4.340 -0.000 0.000 0.260 122 R C 0.516 176.679 176.300 -0.228 0.000 1.086 122 R CA -0.915 55.073 56.100 -0.186 0.000 0.978 122 R CB 1.868 32.068 30.300 -0.166 0.000 1.215 122 R HN 0.690 nan 8.270 nan 0.000 0.480 123 G N -0.358 108.255 108.800 -0.311 0.000 2.593 123 G HA2 0.166 4.126 3.960 -0.000 0.000 0.103 123 G HA3 0.166 4.126 3.960 -0.000 0.000 0.103 123 G C -1.808 172.810 174.900 -0.470 0.000 1.103 123 G CA -0.627 44.284 45.100 -0.314 0.000 1.109 123 G HN 0.318 nan 8.290 nan 0.000 0.516 124 W N -0.603 120.404 121.300 -0.488 0.000 2.902 124 W HA 0.652 5.312 4.660 -0.000 0.000 0.346 124 W C -1.473 174.427 176.519 -1.031 0.000 1.139 124 W CA -0.945 56.038 57.345 -0.603 0.000 1.139 124 W CB 2.120 31.281 29.460 -0.499 0.000 1.439 124 W HN 0.445 nan 8.180 nan 0.000 0.558 125 W N 1.636 122.555 121.300 -0.634 0.000 2.417 125 W HA 0.497 5.157 4.660 -0.000 0.000 0.315 125 W C -0.681 175.210 176.519 -1.046 0.000 1.045 125 W CA -0.502 56.243 57.345 -1.000 0.000 1.221 125 W CB 1.493 29.995 29.460 -1.597 0.000 1.309 125 W HN -0.273 nan 8.180 nan 0.000 0.453 126 V N 3.390 122.997 119.914 -0.511 0.000 2.487 126 V HA 0.202 4.322 4.120 -0.000 0.000 0.298 126 V C -0.925 175.191 176.094 0.037 0.000 1.028 126 V CA -0.989 61.108 62.300 -0.339 0.000 0.860 126 V CB 1.436 32.951 31.823 -0.515 0.000 0.991 126 V HN 0.375 nan 8.190 nan 0.000 0.427 127 H N 2.718 121.849 119.070 0.102 0.000 2.623 127 H HA 0.639 5.195 4.556 -0.000 0.000 0.299 127 H C -0.156 175.229 175.328 0.096 0.000 1.052 127 H CA -0.071 56.047 56.048 0.117 0.000 1.231 127 H CB 0.996 30.854 29.762 0.160 0.000 1.389 127 H HN 0.707 nan 8.280 nan 0.000 0.469 128 S N 3.175 118.758 115.700 -0.195 0.000 2.638 128 S HA 0.596 5.066 4.470 -0.000 0.000 0.298 128 S C -0.764 173.697 174.600 -0.231 0.000 1.111 128 S CA -0.904 57.211 58.200 -0.142 0.000 1.027 128 S CB 1.991 65.224 63.200 0.055 0.000 1.064 128 S HN 0.378 nan 8.310 nan 0.000 0.525 129 V N 2.528 122.356 119.914 -0.144 0.000 2.419 129 V HA 0.362 4.482 4.120 -0.000 0.000 0.287 129 V C -0.995 174.997 176.094 -0.170 0.000 1.017 129 V CA -0.553 61.686 62.300 -0.103 0.000 0.844 129 V CB 1.070 32.904 31.823 0.018 0.000 1.011 129 V HN 0.701 nan 8.190 nan 0.000 0.429 130 L N 5.584 126.671 121.223 -0.227 0.000 2.275 130 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 130 L C -0.426 176.332 176.870 -0.187 0.000 1.046 130 L CA 0.146 54.799 54.840 -0.310 0.000 0.805 130 L CB 1.164 42.970 42.059 -0.421 0.000 1.193 130 L HN 0.544 nan 8.230 nan 0.000 0.426 131 L N 5.881 127.001 121.223 -0.171 0.000 2.334 131 L HA 0.536 4.876 4.340 -0.000 0.000 0.277 131 L C -0.672 176.108 176.870 -0.149 0.000 1.075 131 L CA -0.444 54.323 54.840 -0.122 0.000 0.804 131 L CB 1.195 43.199 42.059 -0.091 0.000 1.174 131 L HN 0.605 nan 8.230 nan 0.000 0.438 132 L N 2.022 123.163 121.223 -0.138 0.000 2.341 132 L HA 0.461 4.801 4.340 -0.000 0.000 0.254 132 L C -1.045 175.677 176.870 -0.248 0.000 1.040 132 L CA -1.033 53.700 54.840 -0.179 0.000 0.837 132 L CB 2.317 44.319 42.059 -0.095 0.000 1.425 132 L HN 0.501 nan 8.230 nan 0.000 0.414 133 E N 0.055 120.020 120.200 -0.392 0.000 2.156 133 E HA 0.481 4.831 4.350 -0.000 0.000 0.279 133 E C 0.216 176.608 176.600 -0.347 0.000 0.965 133 E CA -0.573 55.524 56.400 -0.505 0.000 0.789 133 E CB 1.779 30.863 29.700 -1.026 0.000 1.098 133 E HN 0.600 nan 8.360 nan 0.000 0.397 134 A N 3.168 125.849 122.820 -0.232 0.000 2.259 134 A HA -0.110 4.210 4.320 -0.000 0.000 0.212 134 A C 1.431 178.598 177.584 -0.695 0.000 1.178 134 A CA 1.527 53.419 52.037 -0.242 0.000 0.734 134 A CB -0.884 18.102 19.000 -0.024 0.000 0.774 134 A HN 0.740 nan 8.150 nan 0.000 0.481 135 T N -1.943 112.245 114.554 -0.610 0.000 2.896 135 T HA -0.035 4.315 4.350 -0.000 0.000 0.238 135 T C 1.712 175.952 174.700 -0.768 0.000 1.045 135 T CA 1.541 63.315 62.100 -0.544 0.000 1.248 135 T CB -0.797 67.933 68.868 -0.230 0.000 0.955 135 T HN 0.302 nan 8.240 nan 0.000 0.416 136 T N 0.751 114.998 114.554 -0.512 0.000 3.065 136 T HA 0.299 4.649 4.350 -0.000 0.000 0.252 136 T C 0.007 174.550 174.700 -0.261 0.000 1.099 136 T CA -0.257 61.652 62.100 -0.319 0.000 1.063 136 T CB -0.658 68.133 68.868 -0.129 0.000 0.948 136 T HN 0.440 nan 8.240 nan 0.000 0.506 137 F N 1.484 121.315 119.950 -0.198 0.000 2.975 137 F HA -0.187 4.340 4.527 -0.000 0.000 0.319 137 F C 0.430 176.072 175.800 -0.263 0.000 0.976 137 F CA -0.391 57.424 58.000 -0.309 0.000 1.072 137 F CB -1.467 37.207 39.000 -0.544 0.000 1.165 137 F HN 0.039 nan 8.300 nan 0.000 0.758 138 R N 0.035 120.448 120.500 -0.145 0.000 2.536 138 R HA 0.491 4.831 4.340 -0.000 0.000 0.279 138 R C 0.236 176.433 176.300 -0.173 0.000 1.001 138 R CA -0.604 55.416 56.100 -0.133 0.000 1.027 138 R CB 0.978 31.197 30.300 -0.135 0.000 1.096 138 R HN 0.009 nan 8.270 nan 0.000 0.502 139 T N 1.867 116.341 114.554 -0.133 0.000 2.743 139 T HA 0.079 4.429 4.350 -0.000 0.000 0.290 139 T C 1.761 176.375 174.700 -0.144 0.000 0.908 139 T CA -0.302 61.708 62.100 -0.150 0.000 1.092 139 T CB 0.471 69.253 68.868 -0.144 0.000 0.882 139 T HN 0.216 nan 8.240 nan 0.000 0.531 140 V N 2.637 122.447 119.914 -0.172 0.000 2.307 140 V HA 0.256 4.376 4.120 -0.000 0.000 0.245 140 V C 1.552 177.599 176.094 -0.078 0.000 1.045 140 V CA 1.710 63.939 62.300 -0.118 0.000 1.024 140 V CB -1.103 30.640 31.823 -0.133 0.000 0.651 140 V HN 1.153 nan 8.190 nan 0.000 0.449 141 G N -1.542 107.185 108.800 -0.123 0.000 2.356 141 G HA2 0.199 4.159 3.960 -0.000 0.000 0.300 141 G HA3 0.199 4.159 3.960 -0.000 0.000 0.300 141 G C -1.425 173.360 174.900 -0.192 0.000 1.331 141 G CA -0.981 44.042 45.100 -0.128 0.000 0.905 141 G HN 0.106 nan 8.290 nan 0.000 0.587 142 L N 0.960 122.045 121.223 -0.229 0.000 2.418 142 L HA 0.242 4.582 4.340 -0.000 0.000 0.274 142 L C 1.591 178.392 176.870 -0.116 0.000 1.135 142 L CA -0.520 54.140 54.840 -0.300 0.000 0.870 142 L CB 1.083 42.842 42.059 -0.500 0.000 1.154 142 L HN 0.560 nan 8.230 nan 0.000 0.462 143 L N 3.936 125.104 121.223 -0.093 0.000 2.298 143 L HA 0.209 4.549 4.340 -0.000 0.000 0.209 143 L C 0.180 177.105 176.870 0.090 0.000 1.084 143 L CA 0.986 55.826 54.840 0.000 0.000 0.816 143 L CB -0.139 41.921 42.059 0.001 0.000 0.967 143 L HN 0.741 nan 8.230 nan 0.000 0.460 144 H N -0.915 118.121 119.070 -0.056 0.000 3.037 144 H HA 0.609 5.165 4.556 0.000 0.000 0.336 144 H C -1.555 173.769 175.328 -0.006 0.000 1.323 144 H CA -0.659 55.386 56.048 -0.006 0.000 1.159 144 H CB 0.913 30.685 29.762 0.016 0.000 1.882 144 H HN 0.129 nan 8.280 nan 0.000 0.535 145 Q N 1.875 121.200 119.800 -0.790 0.000 2.352 145 Q HA 0.203 4.543 4.340 -0.000 0.000 0.270 145 Q C -1.697 174.049 176.000 -0.424 0.000 1.006 145 Q CA -0.742 54.791 55.803 -0.451 0.000 0.880 145 Q CB 2.744 31.471 28.738 -0.019 0.000 1.392 145 Q HN 0.723 nan 8.270 nan 0.000 0.401 146 E N 2.434 122.615 120.200 -0.031 0.000 2.191 146 E HA 0.387 4.737 4.350 -0.000 0.000 0.263 146 E C -1.598 175.309 176.600 0.511 0.000 0.881 146 E CA -0.484 56.094 56.400 0.298 0.000 0.757 146 E CB 1.017 30.979 29.700 0.437 0.000 1.147 146 E HN 0.333 nan 8.360 nan 0.000 0.414 147 W N 5.267 126.689 121.300 0.205 0.000 2.520 147 W HA 0.546 5.206 4.660 -0.000 0.000 0.323 147 W C -0.942 175.820 176.519 0.406 0.000 1.062 147 W CA -0.278 57.160 57.345 0.156 0.000 1.215 147 W CB 1.004 30.421 29.460 -0.072 0.000 1.340 147 W HN 0.491 nan 8.180 nan 0.000 0.516 148 W N 3.542 125.128 121.300 0.478 0.000 3.464 148 W HA 0.665 5.325 4.660 0.000 0.000 0.292 148 W C -2.179 174.598 176.519 0.429 0.000 1.262 148 W CA -1.623 55.975 57.345 0.422 0.000 1.202 148 W CB 0.523 30.143 29.460 0.267 0.000 1.334 148 W HN 0.170 nan 8.180 nan 0.000 0.561 149 M N 4.237 124.076 119.600 0.398 0.000 2.300 149 M HA 0.410 4.890 4.480 -0.000 0.000 0.348 149 M C 0.192 176.712 176.300 0.367 0.000 1.151 149 M CA -0.932 54.462 55.300 0.156 0.000 1.046 149 M CB 1.869 34.472 32.600 0.005 0.000 1.647 149 M HN 0.575 nan 8.290 nan 0.000 0.451 150 R N 5.087 125.779 120.500 0.320 0.000 2.221 150 R HA 0.432 4.772 4.340 -0.000 0.000 0.327 150 R C -2.501 173.913 176.300 0.190 0.000 1.033 150 R CA -1.433 54.889 56.100 0.369 0.000 0.887 150 R CB 0.781 31.343 30.300 0.436 0.000 1.057 150 R HN 0.299 nan 8.270 nan 0.000 0.455 151 P HA 0.035 nan 4.420 nan 0.000 0.272 151 P C -0.579 176.762 177.300 0.068 0.000 1.230 151 P CA -0.199 62.953 63.100 0.086 0.000 0.788 151 P CB 0.831 32.575 31.700 0.074 0.000 0.949 152 D N -0.528 119.897 120.400 0.040 0.000 2.117 152 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 152 D C 0.346 176.664 176.300 0.031 0.000 0.982 152 D CA 1.710 55.729 54.000 0.031 0.000 0.828 152 D CB -0.383 40.426 40.800 0.015 0.000 0.967 152 D HN 0.460 nan 8.370 nan 0.000 0.464 153 D N -0.448 119.969 120.400 0.028 0.000 2.349 153 D HA 0.130 4.770 4.640 -0.000 0.000 0.232 153 D C -1.722 174.593 176.300 0.025 0.000 1.071 153 D CA -2.211 51.802 54.000 0.022 0.000 0.832 153 D CB 1.791 42.600 40.800 0.016 0.000 1.086 153 D HN -0.141 nan 8.370 nan 0.000 0.504 154 P HA -0.173 nan 4.420 nan 0.000 0.222 154 P C 0.801 178.108 177.300 0.010 0.000 1.142 154 P CA 0.602 63.712 63.100 0.017 0.000 0.788 154 P CB 0.167 31.872 31.700 0.007 0.000 0.767 155 A N -0.220 122.606 122.820 0.010 0.000 2.239 155 A HA -0.080 4.240 4.320 -0.000 0.000 0.209 155 A C 1.638 179.228 177.584 0.010 0.000 1.171 155 A CA 1.039 53.080 52.037 0.006 0.000 0.768 155 A CB -0.635 18.368 19.000 0.006 0.000 0.790 155 A HN 0.096 nan 8.150 nan 0.000 0.478 156 D N -0.307 120.103 120.400 0.017 0.000 2.407 156 D HA 0.239 4.879 4.640 -0.000 0.000 0.208 156 D C 0.752 177.068 176.300 0.026 0.000 1.083 156 D CA 0.492 54.505 54.000 0.021 0.000 0.844 156 D CB 0.147 40.963 40.800 0.026 0.000 0.967 156 D HN 0.367 nan 8.370 nan 0.000 0.506 157 A N 1.130 123.963 122.820 0.023 0.000 2.524 157 A HA 0.318 4.638 4.320 -0.000 0.000 0.250 157 A C 1.336 178.919 177.584 -0.002 0.000 1.078 157 A CA 0.724 52.772 52.037 0.017 0.000 0.761 157 A CB -0.070 18.930 19.000 0.000 0.000 1.012 157 A HN 0.274 nan 8.150 nan 0.000 0.500 158 D N 1.746 122.147 120.400 0.002 0.000 2.264 158 D HA 0.140 4.780 4.640 -0.000 0.000 0.208 158 D C 0.605 176.886 176.300 -0.031 0.000 0.966 158 D CA 1.623 55.620 54.000 -0.005 0.000 0.864 158 D CB 0.031 40.838 40.800 0.011 0.000 0.933 158 D HN 0.653 nan 8.370 nan 0.000 0.499 159 E N -1.232 118.929 120.200 -0.065 0.000 2.423 159 E HA 0.289 4.639 4.350 -0.000 0.000 0.280 159 E C -1.086 175.431 176.600 -0.137 0.000 1.030 159 E CA -0.682 55.661 56.400 -0.094 0.000 0.812 159 E CB 1.593 31.226 29.700 -0.112 0.000 1.313 159 E HN 0.070 nan 8.360 nan 0.000 0.456 160 K N 1.776 122.098 120.400 -0.131 0.000 2.322 160 K HA 0.163 4.483 4.320 -0.000 0.000 0.283 160 K C 0.948 177.405 176.600 -0.237 0.000 1.042 160 K CA 0.008 56.208 56.287 -0.145 0.000 0.958 160 K CB 0.784 33.225 32.500 -0.098 0.000 0.984 160 K HN 0.502 nan 8.250 nan 0.000 0.473 161 E N 1.058 121.085 120.200 -0.289 0.000 2.118 161 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 161 E C 1.683 178.077 176.600 -0.343 0.000 0.992 161 E CA 1.752 57.876 56.400 -0.460 0.000 0.804 161 E CB 0.003 29.499 29.700 -0.340 0.000 0.741 161 E HN 0.694 nan 8.360 nan 0.000 0.458 162 S N 0.590 116.190 115.700 -0.167 0.000 2.423 162 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 162 S C 2.065 176.660 174.600 -0.009 0.000 1.028 162 S CA 1.180 59.361 58.200 -0.033 0.000 1.000 162 S CB -0.752 62.440 63.200 -0.014 0.000 0.797 162 S HN 0.342 nan 8.310 nan 0.000 0.487 163 G N 2.402 111.136 108.800 -0.110 0.000 2.776 163 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.209 163 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.209 163 G C 1.340 176.160 174.900 -0.132 0.000 1.145 163 G CA 0.494 45.546 45.100 -0.079 0.000 0.791 163 G HN 0.817 nan 8.290 nan 0.000 0.530 164 K N -0.275 119.936 120.400 -0.314 0.000 2.044 164 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 164 K C 1.980 178.369 176.600 -0.352 0.000 1.049 164 K CA 1.346 57.367 56.287 -0.444 0.000 0.927 164 K CB -0.587 31.419 32.500 -0.823 0.000 0.713 164 K HN 0.417 nan 8.250 nan 0.000 0.443 165 W N 1.823 122.925 121.300 -0.330 0.000 2.318 165 W HA -0.096 4.564 4.660 -0.000 0.000 0.313 165 W C 2.204 178.662 176.519 -0.101 0.000 1.221 165 W CA 0.717 57.873 57.345 -0.315 0.000 1.266 165 W CB -0.565 28.451 29.460 -0.740 0.000 1.150 165 W HN -0.031 nan 8.180 nan 0.000 0.496 166 L N -0.201 121.139 121.223 0.195 0.000 2.201 166 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 166 L C 2.615 179.555 176.870 0.117 0.000 1.105 166 L CA 0.957 55.932 54.840 0.224 0.000 0.775 166 L CB -1.093 41.061 42.059 0.158 0.000 0.913 166 L HN 0.041 nan 8.230 nan 0.000 0.440 167 A N 0.280 123.129 122.820 0.049 0.000 1.855 167 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 167 A C 2.579 180.128 177.584 -0.058 0.000 1.191 167 A CA 1.637 53.685 52.037 0.017 0.000 0.613 167 A CB -0.779 18.239 19.000 0.031 0.000 0.829 167 A HN 0.357 nan 8.150 nan 0.000 0.442 168 A N -0.025 122.775 122.820 -0.033 0.000 1.892 168 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 168 A C 2.534 180.033 177.584 -0.142 0.000 1.188 168 A CA 2.573 54.477 52.037 -0.221 0.000 0.631 168 A CB -1.176 17.900 19.000 0.126 0.000 0.822 168 A HN 1.168 nan 8.150 nan 0.000 0.447 169 A N -0.279 122.583 122.820 0.070 0.000 1.908 169 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 169 A C 2.537 180.108 177.584 -0.021 0.000 1.181 169 A CA 2.358 54.451 52.037 0.093 0.000 0.627 169 A CB -1.114 18.022 19.000 0.226 0.000 0.818 169 A HN 1.150 nan 8.150 nan 0.000 0.445 170 A N -1.008 121.795 122.820 -0.029 0.000 1.865 170 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 170 A C 2.344 179.880 177.584 -0.081 0.000 1.191 170 A CA 2.469 54.474 52.037 -0.053 0.000 0.623 170 A CB -1.395 17.595 19.000 -0.016 0.000 0.826 170 A HN 0.438 nan 8.150 nan 0.000 0.444 171 T N -0.028 114.446 114.554 -0.132 0.000 2.777 171 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 171 T C 2.261 176.911 174.700 -0.083 0.000 1.040 171 T CA 1.609 63.644 62.100 -0.108 0.000 1.141 171 T CB -0.352 68.422 68.868 -0.157 0.000 0.868 171 T HN 0.469 nan 8.240 nan 0.000 0.444 172 S N 0.800 116.430 115.700 -0.117 0.000 2.370 172 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 172 S C 2.069 176.647 174.600 -0.037 0.000 1.033 172 S CA 1.120 59.291 58.200 -0.048 0.000 1.011 172 S CB -0.257 62.927 63.200 -0.026 0.000 0.852 172 S HN 0.419 nan 8.310 nan 0.000 0.457 173 R N 0.308 120.771 120.500 -0.062 0.000 2.115 173 R HA -0.020 4.320 4.340 -0.000 0.000 0.230 173 R C 2.184 178.447 176.300 -0.061 0.000 1.111 173 R CA 0.914 56.964 56.100 -0.084 0.000 0.976 173 R CB -0.248 29.949 30.300 -0.172 0.000 0.870 173 R HN 0.308 nan 8.270 nan 0.000 0.445 174 L N 0.786 121.980 121.223 -0.048 0.000 2.095 174 L HA 0.004 4.344 4.340 -0.000 0.000 0.204 174 L C 1.970 178.832 176.870 -0.013 0.000 1.080 174 L CA 1.635 56.459 54.840 -0.027 0.000 0.759 174 L CB -0.249 41.801 42.059 -0.016 0.000 0.914 174 L HN 0.047 nan 8.230 nan 0.000 0.439 175 R N -1.706 118.789 120.500 -0.007 0.000 2.093 175 R HA 0.029 4.369 4.340 -0.000 0.000 0.224 175 R C 1.955 178.254 176.300 -0.002 0.000 1.101 175 R CA 1.085 57.185 56.100 0.001 0.000 0.979 175 R CB -0.231 30.077 30.300 0.014 0.000 0.877 175 R HN 0.263 nan 8.270 nan 0.000 0.441 176 M N 0.281 119.879 119.600 -0.003 0.000 2.492 176 M HA 0.097 4.577 4.480 -0.000 0.000 0.262 176 M C 1.430 177.729 176.300 -0.002 0.000 1.090 176 M CA 0.901 56.201 55.300 0.001 0.000 1.110 176 M CB -0.940 31.663 32.600 0.005 0.000 1.407 176 M HN 0.338 nan 8.290 nan 0.000 0.470 177 G N 1.713 110.508 108.800 -0.008 0.000 2.661 177 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.327 177 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.327 177 G C 0.911 175.809 174.900 -0.003 0.000 1.320 177 G CA 1.803 46.899 45.100 -0.008 0.000 0.997 177 G HN 0.556 nan 8.290 nan 0.000 0.543 178 S N -0.219 115.482 115.700 0.001 0.000 2.571 178 S HA 0.077 4.547 4.470 -0.000 0.000 0.245 178 S C 2.052 176.657 174.600 0.008 0.000 0.976 178 S CA 2.020 60.223 58.200 0.005 0.000 0.954 178 S CB -0.127 63.075 63.200 0.003 0.000 0.756 178 S HN 0.514 nan 8.310 nan 0.000 0.535 179 M N -0.099 119.506 119.600 0.009 0.000 2.428 179 M HA 0.294 4.774 4.480 -0.000 0.000 0.239 179 M C 1.477 177.789 176.300 0.021 0.000 1.121 179 M CA -0.005 55.305 55.300 0.017 0.000 1.019 179 M CB -0.057 32.556 32.600 0.021 0.000 1.485 179 M HN 0.261 nan 8.290 nan 0.000 0.484 180 M N 0.351 119.960 119.600 0.015 0.000 2.213 180 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 180 M C 2.397 178.714 176.300 0.029 0.000 1.062 180 M CA 1.815 57.126 55.300 0.019 0.000 1.105 180 M CB -0.969 31.634 32.600 0.005 0.000 1.385 180 M HN 0.350 nan 8.290 nan 0.000 0.417 181 S N 0.260 115.975 115.700 0.026 0.000 2.419 181 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 181 S C 1.317 175.933 174.600 0.027 0.000 1.019 181 S CA 1.169 59.386 58.200 0.027 0.000 0.982 181 S CB -0.588 62.626 63.200 0.022 0.000 0.789 181 S HN 0.495 nan 8.310 nan 0.000 0.490 182 N N 1.140 119.858 118.700 0.029 0.000 2.336 182 N HA 0.197 4.937 4.740 -0.000 0.000 0.189 182 N C -0.320 175.212 175.510 0.037 0.000 1.113 182 N CA 0.137 53.207 53.050 0.033 0.000 0.858 182 N CB 0.478 38.989 38.487 0.040 0.000 0.970 182 N HN 0.314 nan 8.380 nan 0.000 0.471 183 V N 1.704 121.642 119.914 0.040 0.000 2.539 183 V HA 0.422 4.542 4.120 -0.000 0.000 0.292 183 V C 0.291 176.423 176.094 0.063 0.000 1.045 183 V CA -0.583 61.747 62.300 0.049 0.000 0.945 183 V CB 2.119 33.972 31.823 0.050 0.000 0.993 183 V HN -0.025 nan 8.190 nan 0.000 0.464 184 I N 3.446 124.062 120.570 0.076 0.000 2.448 184 I HA 0.539 4.709 4.170 -0.000 0.000 0.281 184 I C 0.400 176.601 176.117 0.140 0.000 1.027 184 I CA -0.519 60.839 61.300 0.097 0.000 1.111 184 I CB 1.642 39.689 38.000 0.078 0.000 1.236 184 I HN 0.704 nan 8.210 nan 0.000 0.452 185 A N 6.286 129.227 122.820 0.203 0.000 2.407 185 A HA 0.627 4.947 4.320 -0.000 0.000 0.248 185 A C -0.259 177.483 177.584 0.264 0.000 1.082 185 A CA -0.085 52.102 52.037 0.249 0.000 0.785 185 A CB 0.552 19.754 19.000 0.338 0.000 1.020 185 A HN 0.484 nan 8.150 nan 0.000 0.489 186 V N 1.822 121.878 119.914 0.238 0.000 2.488 186 V HA 0.411 4.531 4.120 -0.000 0.000 0.293 186 V C -0.587 175.654 176.094 0.245 0.000 1.027 186 V CA -0.519 61.917 62.300 0.228 0.000 0.862 186 V CB 0.849 32.751 31.823 0.131 0.000 1.008 186 V HN 1.106 nan 8.190 nan 0.000 0.428 187 C N 2.522 121.994 119.300 0.287 0.000 2.712 187 C HA 0.748 5.208 4.460 -0.000 0.000 0.308 187 C C -0.005 175.131 174.990 0.243 0.000 1.201 187 C CA -1.080 58.097 59.018 0.266 0.000 1.554 187 C CB 1.505 29.327 27.740 0.137 0.000 2.117 187 C HN 0.944 nan 8.230 nan 0.000 0.480 188 D N 0.962 121.505 120.400 0.240 0.000 2.380 188 D HA 0.166 4.806 4.640 -0.000 0.000 0.254 188 D C 1.129 177.436 176.300 0.012 0.000 1.288 188 D CA -0.520 53.614 54.000 0.223 0.000 1.008 188 D CB 0.479 41.428 40.800 0.247 0.000 1.099 188 D HN 0.542 nan 8.370 nan 0.000 0.537 189 R N -0.595 119.902 120.500 -0.005 0.000 2.134 189 R HA -0.173 4.167 4.340 -0.000 0.000 0.248 189 R C 1.705 177.897 176.300 -0.180 0.000 1.143 189 R CA 1.621 57.654 56.100 -0.112 0.000 0.957 189 R CB -0.426 29.824 30.300 -0.083 0.000 0.867 189 R HN 0.527 nan 8.270 nan 0.000 0.441 190 E N 0.217 120.362 120.200 -0.091 0.000 2.448 190 E HA -0.165 4.185 4.350 -0.000 0.000 0.203 190 E C 1.428 177.807 176.600 -0.369 0.000 1.046 190 E CA 1.103 57.455 56.400 -0.079 0.000 0.871 190 E CB -0.116 29.681 29.700 0.163 0.000 0.790 190 E HN 0.427 nan 8.360 nan 0.000 0.545 191 A N 0.881 123.288 122.820 -0.689 0.000 2.275 191 A HA -0.050 4.270 4.320 -0.000 0.000 0.212 191 A C 1.024 178.247 177.584 -0.602 0.000 1.201 191 A CA -0.170 51.108 52.037 -1.266 0.000 0.843 191 A CB 0.081 18.191 19.000 -1.485 0.000 0.873 191 A HN -0.076 nan 8.150 nan 0.000 0.492 192 D N 1.354 121.544 120.400 -0.350 0.000 2.542 192 D HA 0.117 4.757 4.640 -0.000 0.000 0.242 192 D C -0.668 175.581 176.300 -0.085 0.000 1.207 192 D CA 0.611 54.504 54.000 -0.178 0.000 1.172 192 D CB -0.640 40.039 40.800 -0.202 0.000 1.126 192 D HN 0.410 nan 8.370 nan 0.000 0.500 193 I N 4.029 124.532 120.570 -0.112 0.000 2.493 193 I HA 0.038 4.208 4.170 -0.000 0.000 0.279 193 I C 1.678 177.732 176.117 -0.105 0.000 1.045 193 I CA -0.848 60.386 61.300 -0.111 0.000 1.106 193 I CB 1.477 39.371 38.000 -0.177 0.000 1.216 193 I HN 0.256 nan 8.210 nan 0.000 0.459 194 H N 4.520 123.590 119.070 -0.001 0.000 2.496 194 H HA -0.191 4.365 4.556 -0.000 0.000 0.296 194 H C 1.619 176.939 175.328 -0.012 0.000 1.107 194 H CA 1.628 57.669 56.048 -0.013 0.000 1.263 194 H CB -0.058 29.702 29.762 -0.004 0.000 1.369 194 H HN 0.668 nan 8.280 nan 0.000 0.541 195 A N 0.795 123.387 122.820 -0.380 0.000 2.066 195 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 195 A C 2.202 179.774 177.584 -0.021 0.000 1.157 195 A CA 0.930 52.870 52.037 -0.161 0.000 0.670 195 A CB -0.786 18.095 19.000 -0.199 0.000 0.804 195 A HN 0.519 nan 8.150 nan 0.000 0.453 196 Y N 0.448 120.647 120.300 -0.168 0.000 2.177 196 Y HA 0.008 4.558 4.550 0.000 0.000 0.291 196 Y C 1.846 177.623 175.900 -0.205 0.000 1.117 196 Y CA 1.442 59.453 58.100 -0.149 0.000 1.114 196 Y CB -0.640 37.701 38.460 -0.198 0.000 1.017 196 Y HN 0.164 nan 8.280 nan 0.000 0.505 197 L N 0.541 121.540 121.223 -0.373 0.000 2.089 197 L HA -0.324 4.016 4.340 -0.000 0.000 0.213 197 L C 2.664 179.334 176.870 -0.334 0.000 1.079 197 L CA 2.133 56.632 54.840 -0.568 0.000 0.758 197 L CB -0.791 41.093 42.059 -0.291 0.000 0.891 197 L HN 0.336 nan 8.230 nan 0.000 0.433 198 Q N -0.229 119.481 119.800 -0.150 0.000 2.079 198 Q HA -0.251 4.089 4.340 -0.000 0.000 0.200 198 Q C 1.854 177.801 176.000 -0.089 0.000 0.974 198 Q CA 1.958 57.721 55.803 -0.067 0.000 0.840 198 Q CB 0.025 28.763 28.738 -0.000 0.000 0.898 198 Q HN 0.481 nan 8.270 nan 0.000 0.430 199 D N -0.081 120.256 120.400 -0.105 0.000 2.088 199 D HA -0.204 4.436 4.640 -0.000 0.000 0.191 199 D C 1.712 177.990 176.300 -0.037 0.000 0.992 199 D CA 1.482 55.452 54.000 -0.049 0.000 0.831 199 D CB 0.134 40.943 40.800 0.015 0.000 0.973 199 D HN -0.000 nan 8.370 nan 0.000 0.447 200 K N 0.142 120.433 120.400 -0.183 0.000 2.034 200 K HA -0.180 4.140 4.320 -0.000 0.000 0.214 200 K C 2.429 179.061 176.600 0.054 0.000 1.051 200 K CA 0.935 57.161 56.287 -0.102 0.000 0.931 200 K CB -0.928 31.341 32.500 -0.385 0.000 0.715 200 K HN 0.361 nan 8.250 nan 0.000 0.446 201 L N 0.451 121.690 121.223 0.027 0.000 2.079 201 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 201 L C 2.537 179.426 176.870 0.032 0.000 1.081 201 L CA 1.242 56.138 54.840 0.094 0.000 0.752 201 L CB -0.659 41.449 42.059 0.082 0.000 0.896 201 L HN 0.155 nan 8.230 nan 0.000 0.433 202 A N -1.110 121.687 122.820 -0.037 0.000 2.125 202 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 202 A C 1.560 179.039 177.584 -0.175 0.000 1.156 202 A CA 1.303 53.264 52.037 -0.128 0.000 0.671 202 A CB -0.721 18.150 19.000 -0.216 0.000 0.794 202 A HN 0.539 nan 8.150 nan 0.000 0.459 203 H N -0.981 118.097 119.070 0.013 0.000 2.542 203 H HA 0.158 4.714 4.556 -0.000 0.000 0.283 203 H C 0.077 175.422 175.328 0.029 0.000 1.059 203 H CA -0.188 55.871 56.048 0.018 0.000 1.162 203 H CB 0.286 30.057 29.762 0.015 0.000 1.539 203 H HN 0.411 nan 8.280 nan 0.000 0.543 204 N N 1.544 120.321 118.700 0.128 0.000 2.714 204 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 204 N C -0.903 174.671 175.510 0.106 0.000 1.117 204 N CA 0.881 53.989 53.050 0.096 0.000 0.719 204 N CB -1.023 37.506 38.487 0.070 0.000 1.081 204 N HN 0.660 nan 8.380 nan 0.000 0.557 205 E N 0.673 120.961 120.200 0.147 0.000 2.283 205 E HA 0.249 4.599 4.350 -0.000 0.000 0.278 205 E C 0.418 177.133 176.600 0.192 0.000 1.027 205 E CA -0.425 56.061 56.400 0.143 0.000 0.843 205 E CB 1.205 30.985 29.700 0.135 0.000 1.062 205 E HN 0.140 nan 8.360 nan 0.000 0.401 206 R N 1.763 122.336 120.500 0.121 0.000 2.577 206 R HA 0.526 4.866 4.340 -0.000 0.000 0.269 206 R C -0.290 176.115 176.300 0.176 0.000 1.084 206 R CA -0.205 55.913 56.100 0.031 0.000 1.163 206 R CB 0.420 30.713 30.300 -0.010 0.000 1.100 206 R HN 0.470 nan 8.270 nan 0.000 0.547 207 F N -3.332 116.632 119.950 0.023 0.000 2.799 207 F HA 0.498 5.025 4.527 -0.000 0.000 0.316 207 F C -1.856 173.974 175.800 0.050 0.000 1.155 207 F CA -1.270 56.757 58.000 0.044 0.000 0.916 207 F CB 0.993 39.996 39.000 0.005 0.000 1.294 207 F HN 0.130 nan 8.300 nan 0.000 0.447 208 V N 2.490 122.628 119.914 0.373 0.000 2.555 208 V HA 0.578 4.698 4.120 -0.000 0.000 0.283 208 V C -1.157 175.116 176.094 0.298 0.000 1.020 208 V CA -0.553 61.901 62.300 0.255 0.000 0.883 208 V CB 1.398 33.316 31.823 0.159 0.000 1.030 208 V HN 0.841 nan 8.190 nan 0.000 0.448 209 V N 4.401 124.466 119.914 0.250 0.000 2.715 209 V HA 0.583 4.703 4.120 -0.000 0.000 0.310 209 V C 0.198 176.224 176.094 -0.113 0.000 1.054 209 V CA -0.903 61.454 62.300 0.095 0.000 0.928 209 V CB 2.260 34.124 31.823 0.067 0.000 1.007 209 V HN 0.849 nan 8.190 nan 0.000 0.437 210 R N 1.724 122.077 120.500 -0.246 0.000 2.459 210 R HA 0.475 4.815 4.340 -0.000 0.000 0.281 210 R C 0.163 176.333 176.300 -0.217 0.000 1.050 210 R CA -0.101 55.753 56.100 -0.410 0.000 1.055 210 R CB 1.192 31.151 30.300 -0.568 0.000 1.045 210 R HN 0.783 nan 8.270 nan 0.000 0.495 211 S N 1.675 117.270 115.700 -0.174 0.000 2.565 211 S HA 0.136 4.606 4.470 -0.000 0.000 0.274 211 S C 0.375 174.889 174.600 -0.143 0.000 1.309 211 S CA -0.370 57.760 58.200 -0.117 0.000 1.043 211 S CB 1.217 64.388 63.200 -0.049 0.000 0.939 211 S HN 0.786 nan 8.310 nan 0.000 0.504 212 K N 2.216 122.489 120.400 -0.211 0.000 2.431 212 K HA 0.175 4.495 4.320 -0.000 0.000 0.213 212 K C -0.203 176.227 176.600 -0.284 0.000 1.258 212 K CA -0.209 55.891 56.287 -0.311 0.000 0.845 212 K CB -0.074 32.096 32.500 -0.550 0.000 1.498 212 K HN 0.723 nan 8.250 nan 0.000 0.451 213 H N 1.879 120.917 119.070 -0.053 0.000 2.582 213 H HA 0.248 4.804 4.556 -0.000 0.000 0.345 213 H C -2.352 172.912 175.328 -0.107 0.000 1.104 213 H CA -2.351 53.653 56.048 -0.072 0.000 1.390 213 H CB 0.696 30.427 29.762 -0.052 0.000 1.461 213 H HN 0.124 nan 8.280 nan 0.000 0.551 214 P HA 0.192 nan 4.420 nan 0.000 0.276 214 P C -0.001 177.157 177.300 -0.237 0.000 1.253 214 P CA 0.098 63.027 63.100 -0.285 0.000 0.766 214 P CB 0.771 32.107 31.700 -0.607 0.000 0.845 215 R N 2.313 122.760 120.500 -0.089 0.000 2.892 215 R HA 0.563 4.904 4.340 -0.000 0.000 0.265 215 R C -0.076 176.341 176.300 0.195 0.000 1.025 215 R CA -1.045 55.081 56.100 0.043 0.000 0.982 215 R CB 2.233 32.574 30.300 0.067 0.000 1.185 215 R HN 0.337 nan 8.270 nan 0.000 0.484 216 K N 0.506 121.035 120.400 0.216 0.000 2.185 216 K HA 0.205 4.525 4.320 -0.000 0.000 0.240 216 K C -1.151 175.529 176.600 0.132 0.000 0.983 216 K CA -0.721 55.709 56.287 0.238 0.000 0.873 216 K CB 1.396 34.008 32.500 0.188 0.000 1.118 216 K HN 0.429 nan 8.250 nan 0.000 0.441 217 D N 0.671 121.127 120.400 0.092 0.000 2.308 217 D HA 0.137 4.777 4.640 -0.000 0.000 0.242 217 D C 0.961 177.257 176.300 -0.006 0.000 1.059 217 D CA -0.478 53.553 54.000 0.052 0.000 0.830 217 D CB 1.683 42.513 40.800 0.049 0.000 1.161 217 D HN 0.179 nan 8.370 nan 0.000 0.494 218 V N 3.833 123.748 119.914 0.002 0.000 2.231 218 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 218 V C 2.039 178.109 176.094 -0.040 0.000 1.058 218 V CA 1.767 64.059 62.300 -0.014 0.000 1.022 218 V CB -0.566 31.255 31.823 -0.004 0.000 0.640 218 V HN 0.636 nan 8.190 nan 0.000 0.445 219 E N 0.221 120.388 120.200 -0.055 0.000 2.004 219 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 219 E C 2.453 178.967 176.600 -0.144 0.000 0.987 219 E CA 1.477 57.828 56.400 -0.082 0.000 0.822 219 E CB -1.131 28.526 29.700 -0.070 0.000 0.779 219 E HN 0.493 nan 8.360 nan 0.000 0.458 220 S N -0.038 115.496 115.700 -0.278 0.000 2.428 220 S HA -0.205 4.265 4.470 -0.000 0.000 0.240 220 S C 1.610 176.087 174.600 -0.205 0.000 1.036 220 S CA 2.100 60.068 58.200 -0.388 0.000 1.009 220 S CB -0.753 61.914 63.200 -0.887 0.000 0.803 220 S HN 0.577 nan 8.310 nan 0.000 0.486 221 G N -0.142 108.575 108.800 -0.137 0.000 2.180 221 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 221 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 221 G C 0.084 174.919 174.900 -0.109 0.000 0.989 221 G CA 1.072 46.114 45.100 -0.097 0.000 0.692 221 G HN 0.591 nan 8.290 nan 0.000 0.526 222 L N -1.917 119.248 121.223 -0.098 0.000 2.341 222 L HA 0.612 4.952 4.340 -0.000 0.000 0.267 222 L C 0.627 177.539 176.870 0.070 0.000 1.022 222 L CA -1.666 53.129 54.840 -0.077 0.000 0.844 222 L CB 0.943 42.986 42.059 -0.027 0.000 1.436 222 L HN 0.074 nan 8.230 nan 0.000 0.483 223 Y N 0.412 120.759 120.300 0.079 0.000 2.299 223 Y HA 0.121 4.671 4.550 -0.000 0.000 0.326 223 Y C 1.375 177.364 175.900 0.148 0.000 1.164 223 Y CA -0.978 57.187 58.100 0.108 0.000 1.234 223 Y CB 1.201 39.735 38.460 0.123 0.000 1.219 223 Y HN 0.460 nan 8.280 nan 0.000 0.497 224 L N 2.242 123.654 121.223 0.315 0.000 2.034 224 L HA -0.377 3.963 4.340 -0.000 0.000 0.217 224 L C 2.121 179.118 176.870 0.212 0.000 1.077 224 L CA 1.879 56.858 54.840 0.232 0.000 0.769 224 L CB -0.703 41.454 42.059 0.162 0.000 0.890 224 L HN 0.758 nan 8.230 nan 0.000 0.435 225 Y N 1.192 121.572 120.300 0.133 0.000 2.128 225 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 225 Y C 2.416 178.386 175.900 0.116 0.000 1.154 225 Y CA 1.940 60.102 58.100 0.102 0.000 1.149 225 Y CB -0.289 38.225 38.460 0.090 0.000 0.976 225 Y HN 0.237 nan 8.280 nan 0.000 0.505 226 D N -1.489 119.017 120.400 0.177 0.000 2.219 226 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 226 D C 1.822 178.156 176.300 0.056 0.000 0.970 226 D CA 1.567 55.612 54.000 0.075 0.000 0.851 226 D CB -0.415 40.487 40.800 0.171 0.000 0.943 226 D HN 0.508 nan 8.370 nan 0.000 0.488 227 H N 0.734 119.798 119.070 -0.010 0.000 2.436 227 H HA 0.098 4.654 4.556 -0.000 0.000 0.294 227 H C 2.002 177.299 175.328 -0.052 0.000 1.048 227 H CA 0.779 56.816 56.048 -0.018 0.000 1.353 227 H CB -0.297 29.476 29.762 0.017 0.000 1.414 227 H HN 0.066 nan 8.280 nan 0.000 0.536 228 L N -0.185 120.942 121.223 -0.159 0.000 2.270 228 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 228 L C 2.238 178.982 176.870 -0.210 0.000 1.104 228 L CA 0.502 55.193 54.840 -0.249 0.000 0.804 228 L CB -0.138 41.806 42.059 -0.191 0.000 0.937 228 L HN 0.103 nan 8.230 nan 0.000 0.450 229 K N 0.325 120.568 120.400 -0.262 0.000 2.362 229 K HA -0.068 4.252 4.320 -0.000 0.000 0.200 229 K C 1.321 177.853 176.600 -0.113 0.000 1.046 229 K CA 0.670 56.813 56.287 -0.240 0.000 0.952 229 K CB -0.062 32.242 32.500 -0.328 0.000 0.753 229 K HN 0.390 nan 8.250 nan 0.000 0.466 230 N N 0.633 119.293 118.700 -0.067 0.000 2.368 230 N HA -0.060 4.680 4.740 -0.000 0.000 0.176 230 N C 0.515 176.011 175.510 -0.023 0.000 1.021 230 N CA 0.503 53.543 53.050 -0.017 0.000 0.888 230 N CB 0.045 38.558 38.487 0.044 0.000 0.995 230 N HN 0.130 nan 8.380 nan 0.000 0.437 231 Q N 1.965 121.733 119.800 -0.053 0.000 2.428 231 Q HA 0.094 4.434 4.340 -0.000 0.000 0.276 231 Q C -2.051 173.926 176.000 -0.038 0.000 1.059 231 Q CA -0.908 54.864 55.803 -0.051 0.000 0.923 231 Q CB -0.475 28.207 28.738 -0.094 0.000 1.283 231 Q HN 0.263 nan 8.270 nan 0.000 0.447 232 P HA -0.052 nan 4.420 nan 0.000 0.268 232 P C -0.398 176.893 177.300 -0.016 0.000 1.205 232 P CA 0.081 63.172 63.100 -0.015 0.000 0.771 232 P CB 0.466 32.161 31.700 -0.008 0.000 0.858 233 E N 2.831 123.023 120.200 -0.013 0.000 2.161 233 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 233 E C 0.893 177.495 176.600 0.003 0.000 1.185 233 E CA -0.183 56.212 56.400 -0.008 0.000 0.938 233 E CB -0.366 29.328 29.700 -0.010 0.000 1.023 233 E HN 0.402 nan 8.360 nan 0.000 0.433 234 L N 4.004 125.233 121.223 0.010 0.000 2.349 234 L HA -0.059 4.281 4.340 -0.000 0.000 0.220 234 L C 1.346 178.234 176.870 0.030 0.000 1.130 234 L CA 1.145 55.997 54.840 0.020 0.000 0.791 234 L CB -0.383 41.692 42.059 0.027 0.000 0.918 234 L HN 0.893 nan 8.230 nan 0.000 0.444 235 G N -1.885 106.934 108.800 0.032 0.000 2.174 235 G HA2 0.324 4.284 3.960 -0.000 0.000 0.070 235 G HA3 0.324 4.284 3.960 -0.000 0.000 0.070 235 G C -0.263 174.662 174.900 0.042 0.000 1.120 235 G CA -0.268 44.854 45.100 0.036 0.000 1.194 235 G HN 0.462 nan 8.290 nan 0.000 0.435 236 G N -1.854 106.999 108.800 0.088 0.000 2.360 236 G HA2 0.796 4.756 3.960 -0.000 0.000 0.276 236 G HA3 0.796 4.756 3.960 -0.000 0.000 0.276 236 G C -1.083 173.953 174.900 0.226 0.000 1.256 236 G CA 0.620 45.770 45.100 0.083 0.000 0.890 236 G HN 2.433 nan 8.290 nan 0.000 0.486 237 Y N -2.817 117.475 120.300 -0.014 0.000 2.851 237 Y HA 0.772 5.322 4.550 -0.000 0.000 0.359 237 Y C -1.259 174.621 175.900 -0.032 0.000 1.231 237 Y CA -1.273 56.817 58.100 -0.017 0.000 1.106 237 Y CB 0.641 39.094 38.460 -0.011 0.000 1.409 237 Y HN 0.696 nan 8.280 nan 0.000 0.454 238 Q N 1.732 121.618 119.800 0.144 0.000 2.451 238 Q HA 0.825 5.165 4.340 -0.000 0.000 0.281 238 Q C -1.305 174.758 176.000 0.106 0.000 1.099 238 Q CA -1.241 54.576 55.803 0.023 0.000 0.806 238 Q CB 3.623 32.359 28.738 -0.003 0.000 1.419 238 Q HN 0.728 nan 8.270 nan 0.000 0.427 239 I N -2.699 117.885 120.570 0.023 0.000 2.802 239 I HA 0.595 4.765 4.170 -0.000 0.000 0.298 239 I C -0.891 175.213 176.117 -0.022 0.000 1.176 239 I CA -0.807 60.503 61.300 0.017 0.000 1.025 239 I CB 2.491 40.495 38.000 0.007 0.000 1.243 239 I HN 0.301 nan 8.210 nan 0.000 0.424 240 S N 5.266 120.955 115.700 -0.018 0.000 2.422 240 S HA 0.579 5.049 4.470 -0.000 0.000 0.308 240 S C -0.259 174.319 174.600 -0.036 0.000 1.097 240 S CA -0.492 57.694 58.200 -0.024 0.000 1.099 240 S CB 0.371 63.565 63.200 -0.010 0.000 0.976 240 S HN 0.437 nan 8.310 nan 0.000 0.471 241 I N 7.574 128.117 120.570 -0.045 0.000 2.337 241 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 241 I C -1.826 174.269 176.117 -0.037 0.000 1.046 241 I CA -2.073 59.195 61.300 -0.053 0.000 1.324 241 I CB 1.173 39.136 38.000 -0.062 0.000 1.409 241 I HN 0.367 nan 8.210 nan 0.000 0.494 242 P HA 0.013 nan 4.420 nan 0.000 0.278 242 P C -0.866 176.423 177.300 -0.018 0.000 1.238 242 P CA -0.476 62.612 63.100 -0.019 0.000 0.794 242 P CB 0.894 32.586 31.700 -0.013 0.000 0.955 243 Q N 3.299 123.093 119.800 -0.010 0.000 2.364 243 Q HA 0.094 4.434 4.340 -0.000 0.000 0.267 243 Q C -0.335 175.662 176.000 -0.003 0.000 0.999 243 Q CA 0.730 56.528 55.803 -0.008 0.000 0.886 243 Q CB 0.483 29.218 28.738 -0.005 0.000 1.243 243 Q HN 0.668 nan 8.270 nan 0.000 0.415 244 K N 0.710 121.108 120.400 -0.002 0.000 2.578 244 K HA 0.690 5.010 4.320 -0.000 0.000 0.287 244 K C -0.802 175.802 176.600 0.007 0.000 1.010 244 K CA -0.818 55.471 56.287 0.005 0.000 0.889 244 K CB 0.572 33.075 32.500 0.006 0.000 1.514 244 K HN 0.547 nan 8.250 nan 0.000 0.424 245 G N 0.717 109.524 108.800 0.012 0.000 2.400 245 G HA2 0.561 4.521 3.960 -0.000 0.000 0.301 245 G HA3 0.561 4.521 3.960 -0.000 0.000 0.301 245 G C -0.814 174.097 174.900 0.018 0.000 1.154 245 G CA -0.664 44.443 45.100 0.013 0.000 0.852 245 G HN 0.358 nan 8.290 nan 0.000 0.511 246 V N 0.544 120.468 119.914 0.016 0.000 3.102 246 V HA 0.656 4.776 4.120 -0.000 0.000 0.312 246 V C -0.565 175.541 176.094 0.020 0.000 1.135 246 V CA -0.849 61.464 62.300 0.021 0.000 1.022 246 V CB 2.144 33.978 31.823 0.018 0.000 1.056 246 V HN 0.548 nan 8.190 nan 0.000 0.436 247 V N 2.220 122.148 119.914 0.024 0.000 2.482 247 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 247 V C -0.733 175.375 176.094 0.022 0.000 1.026 247 V CA -0.692 61.621 62.300 0.021 0.000 0.856 247 V CB 1.595 33.431 31.823 0.023 0.000 1.001 247 V HN 1.103 nan 8.190 nan 0.000 0.424 248 D N 4.412 124.823 120.400 0.018 0.000 2.371 248 D HA 0.259 4.899 4.640 -0.000 0.000 0.242 248 D C 1.296 177.607 176.300 0.018 0.000 1.218 248 D CA 0.157 54.168 54.000 0.018 0.000 0.945 248 D CB 1.005 41.813 40.800 0.014 0.000 1.137 248 D HN 0.420 nan 8.370 nan 0.000 0.464 249 K N 0.886 121.297 120.400 0.019 0.000 2.113 249 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 249 K C 2.038 178.647 176.600 0.015 0.000 1.047 249 K CA 1.515 57.814 56.287 0.019 0.000 0.928 249 K CB -0.835 31.676 32.500 0.018 0.000 0.716 249 K HN 0.463 nan 8.250 nan 0.000 0.446 250 R N -1.474 119.034 120.500 0.013 0.000 2.152 250 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 250 R C 1.882 178.188 176.300 0.010 0.000 1.117 250 R CA 1.127 57.233 56.100 0.010 0.000 0.981 250 R CB -0.364 29.942 30.300 0.009 0.000 0.870 250 R HN 0.835 nan 8.270 nan 0.000 0.451 251 G N 0.484 109.291 108.800 0.011 0.000 2.179 251 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 251 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 251 G C 0.430 175.336 174.900 0.010 0.000 0.990 251 G CA 0.379 45.485 45.100 0.011 0.000 0.646 251 G HN 0.293 nan 8.290 nan 0.000 0.517 252 K N -0.509 119.897 120.400 0.009 0.000 3.044 252 K HA 0.591 4.911 4.320 -0.000 0.000 0.336 252 K C 0.597 177.202 176.600 0.009 0.000 1.014 252 K CA -0.021 56.271 56.287 0.008 0.000 1.380 252 K CB 0.139 32.643 32.500 0.007 0.000 1.480 252 K HN 0.090 nan 8.250 nan 0.000 0.595 253 R N 1.271 121.776 120.500 0.008 0.000 2.512 253 R HA 0.178 4.518 4.340 -0.000 0.000 0.291 253 R C -1.301 175.003 176.300 0.007 0.000 1.097 253 R CA -0.622 55.482 56.100 0.008 0.000 0.940 253 R CB 1.617 31.921 30.300 0.007 0.000 1.198 253 R HN 0.593 nan 8.270 nan 0.000 0.429 254 K N 0.865 121.270 120.400 0.008 0.000 2.318 254 K HA 0.463 4.783 4.320 -0.000 0.000 0.249 254 K C -0.730 175.873 176.600 0.006 0.000 0.942 254 K CA -0.864 55.426 56.287 0.006 0.000 0.808 254 K CB 2.026 34.530 32.500 0.007 0.000 1.189 254 K HN 0.241 nan 8.250 nan 0.000 0.428 255 N N 1.271 119.973 118.700 0.003 0.000 2.473 255 N HA 0.162 4.902 4.740 -0.000 0.000 0.291 255 N C -1.283 174.227 175.510 -0.001 0.000 1.083 255 N CA -0.782 52.269 53.050 0.001 0.000 0.951 255 N CB 1.354 39.840 38.487 -0.001 0.000 1.164 255 N HN 0.643 nan 8.380 nan 0.000 0.480 256 R N 4.589 125.087 120.500 -0.002 0.000 2.335 256 R HA 0.382 4.722 4.340 -0.000 0.000 0.302 256 R C -2.433 173.861 176.300 -0.010 0.000 1.147 256 R CA -1.772 54.323 56.100 -0.007 0.000 1.111 256 R CB 0.589 30.884 30.300 -0.008 0.000 1.122 256 R HN 0.513 nan 8.270 nan 0.000 0.557 257 P HA 0.004 nan 4.420 nan 0.000 0.269 257 P C -0.549 176.741 177.300 -0.016 0.000 1.217 257 P CA -0.054 63.039 63.100 -0.012 0.000 0.783 257 P CB 0.847 32.540 31.700 -0.011 0.000 0.898 258 A N 2.653 125.464 122.820 -0.015 0.000 2.351 258 A HA 0.573 4.893 4.320 -0.000 0.000 0.257 258 A C 0.527 178.098 177.584 -0.021 0.000 1.087 258 A CA -0.211 51.815 52.037 -0.018 0.000 0.798 258 A CB 0.060 19.052 19.000 -0.013 0.000 1.033 258 A HN 0.782 nan 8.150 nan 0.000 0.488 259 R N 0.352 120.836 120.500 -0.026 0.000 2.725 259 R HA 0.339 4.679 4.340 -0.000 0.000 0.254 259 R C -1.744 174.535 176.300 -0.036 0.000 1.076 259 R CA -0.775 55.307 56.100 -0.029 0.000 0.940 259 R CB 0.784 31.065 30.300 -0.031 0.000 1.260 259 R HN 0.519 nan 8.270 nan 0.000 0.466 260 K N 1.879 122.259 120.400 -0.034 0.000 2.297 260 K HA 0.493 4.813 4.320 -0.000 0.000 0.286 260 K C -0.496 176.070 176.600 -0.055 0.000 1.053 260 K CA -0.292 55.972 56.287 -0.038 0.000 0.940 260 K CB 1.767 34.250 32.500 -0.028 0.000 1.019 260 K HN 0.640 nan 8.250 nan 0.000 0.475 261 A N 2.414 125.190 122.820 -0.073 0.000 2.288 261 A HA 0.360 4.680 4.320 -0.000 0.000 0.320 261 A C -0.440 177.061 177.584 -0.138 0.000 1.217 261 A CA -0.694 51.281 52.037 -0.104 0.000 0.840 261 A CB 0.722 19.649 19.000 -0.123 0.000 1.179 261 A HN 0.613 nan 8.150 nan 0.000 0.504 262 S N 2.078 117.691 115.700 -0.144 0.000 2.475 262 S HA 0.612 5.082 4.470 -0.000 0.000 0.281 262 S C -0.491 173.951 174.600 -0.262 0.000 1.198 262 S CA -0.333 57.760 58.200 -0.179 0.000 1.063 262 S CB 0.556 63.685 63.200 -0.117 0.000 0.972 262 S HN 0.511 nan 8.310 nan 0.000 0.486 263 L N 2.136 123.093 121.223 -0.442 0.000 2.342 263 L HA 0.624 4.964 4.340 -0.000 0.000 0.271 263 L C 0.301 176.937 176.870 -0.390 0.000 1.008 263 L CA -0.342 54.192 54.840 -0.509 0.000 0.818 263 L CB 2.033 43.553 42.059 -0.898 0.000 1.296 263 L HN 0.666 nan 8.230 nan 0.000 0.427 264 S N 2.335 117.905 115.700 -0.216 0.000 2.508 264 S HA 0.771 5.241 4.470 -0.000 0.000 0.284 264 S C -0.976 173.596 174.600 -0.046 0.000 1.192 264 S CA -0.450 57.686 58.200 -0.107 0.000 1.070 264 S CB 0.889 64.052 63.200 -0.063 0.000 1.004 264 S HN 0.470 nan 8.310 nan 0.000 0.493 265 L N 4.686 125.920 121.223 0.018 0.000 2.386 265 L HA 0.706 5.046 4.340 -0.000 0.000 0.271 265 L C -0.422 176.476 176.870 0.047 0.000 0.993 265 L CA -0.229 54.662 54.840 0.085 0.000 0.819 265 L CB 1.814 43.994 42.059 0.203 0.000 1.294 265 L HN 0.912 nan 8.230 nan 0.000 0.414 266 R N 1.933 122.453 120.500 0.033 0.000 2.922 266 R HA 0.902 5.242 4.340 -0.000 0.000 0.256 266 R C -1.301 174.995 176.300 -0.007 0.000 1.138 266 R CA -0.982 55.116 56.100 -0.004 0.000 0.995 266 R CB 2.021 32.296 30.300 -0.042 0.000 1.226 266 R HN 0.655 nan 8.270 nan 0.000 0.481 267 S N -0.998 114.681 115.700 -0.036 0.000 2.578 267 S HA 0.779 5.249 4.470 -0.000 0.000 0.272 267 S C -1.371 173.181 174.600 -0.079 0.000 1.145 267 S CA 0.010 58.184 58.200 -0.043 0.000 0.835 267 S CB 2.023 65.213 63.200 -0.017 0.000 1.104 267 S HN 0.941 nan 8.310 nan 0.000 0.458 268 G N 1.462 110.210 108.800 -0.086 0.000 2.342 268 G HA2 0.523 4.483 3.960 -0.000 0.000 0.297 268 G HA3 0.523 4.483 3.960 -0.000 0.000 0.297 268 G C -1.938 172.923 174.900 -0.064 0.000 1.313 268 G CA -0.838 44.201 45.100 -0.102 0.000 0.830 268 G HN 0.802 nan 8.290 nan 0.000 0.506 269 R N -0.232 120.255 120.500 -0.022 0.000 2.460 269 R HA 0.763 5.103 4.340 -0.000 0.000 0.303 269 R C 0.062 176.417 176.300 0.092 0.000 0.968 269 R CA -0.712 55.405 56.100 0.029 0.000 0.889 269 R CB 0.953 31.277 30.300 0.040 0.000 1.123 269 R HN 0.743 nan 8.270 nan 0.000 0.455 270 I N -0.743 119.882 120.570 0.091 0.000 3.170 270 I HA 0.674 4.844 4.170 -0.000 0.000 0.312 270 I C -1.143 175.033 176.117 0.099 0.000 1.085 270 I CA -0.963 60.422 61.300 0.141 0.000 0.999 270 I CB 2.782 40.864 38.000 0.136 0.000 1.233 270 I HN 0.490 nan 8.210 nan 0.000 0.467 271 T N 3.503 118.112 114.554 0.091 0.000 3.237 271 T HA 0.507 4.857 4.350 -0.000 0.000 0.319 271 T C -0.524 174.208 174.700 0.053 0.000 1.037 271 T CA -0.505 61.632 62.100 0.061 0.000 1.048 271 T CB 1.511 70.405 68.868 0.043 0.000 1.081 271 T HN 0.454 nan 8.240 nan 0.000 0.455 272 L N 2.038 123.287 121.223 0.044 0.000 2.399 272 L HA 0.607 4.947 4.340 -0.000 0.000 0.265 272 L C 1.995 178.865 176.870 -0.001 0.000 1.089 272 L CA -0.952 53.904 54.840 0.027 0.000 0.802 272 L CB 0.266 42.342 42.059 0.028 0.000 1.180 272 L HN 0.823 nan 8.230 nan 0.000 0.454 273 K N 1.811 122.197 120.400 -0.023 0.000 1.969 273 K HA -0.104 4.216 4.320 -0.000 0.000 0.216 273 K C 0.885 177.452 176.600 -0.054 0.000 1.048 273 K CA 1.222 57.486 56.287 -0.038 0.000 0.948 273 K CB -1.082 31.388 32.500 -0.051 0.000 0.726 273 K HN 0.754 nan 8.250 nan 0.000 0.442 274 Q N -0.123 119.611 119.800 -0.109 0.000 2.283 274 Q HA 0.230 4.570 4.340 -0.000 0.000 0.301 274 Q C 1.125 177.108 176.000 -0.028 0.000 1.063 274 Q CA 0.670 56.411 55.803 -0.103 0.000 0.952 274 Q CB -0.265 28.323 28.738 -0.250 0.000 1.166 274 Q HN 1.200 nan 8.270 nan 0.000 0.381 275 G N 3.378 112.173 108.800 -0.008 0.000 2.205 275 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.269 275 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.269 275 G C 0.496 175.398 174.900 0.004 0.000 0.977 275 G CA 0.637 45.740 45.100 0.006 0.000 0.652 275 G HN 0.915 nan 8.290 nan 0.000 0.539 276 N N -0.668 118.030 118.700 -0.002 0.000 2.716 276 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 276 N C 0.641 176.160 175.510 0.014 0.000 1.033 276 N CA 1.282 54.334 53.050 0.003 0.000 0.727 276 N CB -1.202 37.285 38.487 0.001 0.000 0.950 276 N HN 1.339 nan 8.380 nan 0.000 0.541 277 I N -3.224 117.358 120.570 0.021 0.000 2.696 277 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 277 I C 0.374 176.519 176.117 0.046 0.000 1.129 277 I CA -0.180 61.141 61.300 0.035 0.000 1.410 277 I CB 1.171 39.197 38.000 0.043 0.000 1.399 277 I HN -0.058 nan 8.210 nan 0.000 0.579 278 T N 6.859 121.444 114.554 0.052 0.000 2.887 278 T HA 0.806 5.156 4.350 -0.000 0.000 0.288 278 T C -0.312 174.429 174.700 0.069 0.000 1.021 278 T CA -0.660 61.473 62.100 0.056 0.000 1.000 278 T CB 1.911 70.803 68.868 0.040 0.000 1.034 278 T HN 0.742 nan 8.240 nan 0.000 0.467 279 L N -0.271 120.992 121.223 0.066 0.000 3.041 279 L HA 0.710 5.050 4.340 -0.000 0.000 0.278 279 L C -1.520 175.368 176.870 0.029 0.000 1.051 279 L CA -1.458 53.415 54.840 0.054 0.000 0.957 279 L CB 1.440 43.572 42.059 0.121 0.000 1.538 279 L HN 0.308 nan 8.230 nan 0.000 0.393 280 N N 0.150 118.844 118.700 -0.009 0.000 2.482 280 N HA 0.859 5.599 4.740 -0.000 0.000 0.279 280 N C -0.813 174.691 175.510 -0.011 0.000 1.182 280 N CA -0.075 52.964 53.050 -0.017 0.000 0.969 280 N CB 1.950 40.413 38.487 -0.040 0.000 1.201 280 N HN 0.935 nan 8.380 nan 0.000 0.523 281 A N -0.075 122.735 122.820 -0.017 0.000 2.556 281 A HA 0.730 5.050 4.320 -0.000 0.000 0.294 281 A C -1.308 176.265 177.584 -0.019 0.000 1.091 281 A CA -0.543 51.487 52.037 -0.010 0.000 0.704 281 A CB 1.311 20.311 19.000 -0.001 0.000 1.300 281 A HN 0.316 nan 8.150 nan 0.000 0.406 282 V N 0.723 120.636 119.914 -0.001 0.000 2.760 282 V HA 0.626 4.746 4.120 -0.000 0.000 0.309 282 V C -1.346 174.779 176.094 0.053 0.000 1.077 282 V CA -0.406 61.907 62.300 0.021 0.000 0.910 282 V CB 1.713 33.558 31.823 0.038 0.000 1.008 282 V HN 0.958 nan 8.190 nan 0.000 0.424 283 L N 4.187 125.445 121.223 0.060 0.000 2.372 283 L HA 0.925 5.265 4.340 -0.000 0.000 0.273 283 L C -0.082 176.860 176.870 0.120 0.000 0.989 283 L CA -0.190 54.706 54.840 0.093 0.000 0.841 283 L CB 1.286 43.360 42.059 0.026 0.000 1.225 283 L HN 0.791 nan 8.230 nan 0.000 0.414 284 A N 4.337 127.268 122.820 0.186 0.000 2.273 284 A HA 0.704 5.024 4.320 -0.000 0.000 0.315 284 A C -0.578 177.059 177.584 0.088 0.000 1.256 284 A CA -0.449 51.687 52.037 0.165 0.000 0.851 284 A CB 0.605 19.786 19.000 0.301 0.000 1.172 284 A HN 0.737 nan 8.150 nan 0.000 0.508 285 E N 2.285 122.498 120.200 0.022 0.000 2.210 285 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 285 E C -0.034 176.520 176.600 -0.077 0.000 0.883 285 E CA -0.538 55.866 56.400 0.007 0.000 0.761 285 E CB 1.187 30.936 29.700 0.082 0.000 1.156 285 E HN 0.780 nan 8.360 nan 0.000 0.412 286 E N 2.969 123.111 120.200 -0.097 0.000 2.504 286 E HA -0.001 4.349 4.350 -0.000 0.000 0.266 286 E C -0.633 175.908 176.600 -0.097 0.000 1.239 286 E CA 0.493 56.816 56.400 -0.128 0.000 1.064 286 E CB 0.541 30.177 29.700 -0.107 0.000 0.996 286 E HN 0.447 nan 8.360 nan 0.000 0.479 287 I N 2.840 123.349 120.570 -0.102 0.000 2.468 287 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 287 I C -0.897 175.185 176.117 -0.059 0.000 1.039 287 I CA -0.629 60.626 61.300 -0.076 0.000 1.074 287 I CB 1.464 39.410 38.000 -0.089 0.000 1.228 287 I HN 0.592 nan 8.210 nan 0.000 0.436 288 N N 4.816 123.492 118.700 -0.041 0.000 2.671 288 N HA -0.103 4.637 4.740 -0.000 0.000 0.261 288 N C -2.327 173.161 175.510 -0.036 0.000 1.053 288 N CA 0.193 53.223 53.050 -0.033 0.000 0.732 288 N CB -0.900 37.569 38.487 -0.031 0.000 0.887 288 N HN 0.439 nan 8.380 nan 0.000 0.546 289 P HA 0.294 nan 4.420 nan 0.000 0.275 289 P C -2.265 175.018 177.300 -0.028 0.000 1.228 289 P CA -0.797 62.281 63.100 -0.037 0.000 0.786 289 P CB 0.224 31.902 31.700 -0.037 0.000 0.927 290 P HA 0.034 nan 4.420 nan 0.000 0.268 290 P C 1.277 178.567 177.300 -0.017 0.000 1.208 290 P CA -0.014 63.073 63.100 -0.021 0.000 0.777 290 P CB 0.435 32.122 31.700 -0.022 0.000 0.875 291 K N 1.516 121.908 120.400 -0.013 0.000 2.015 291 K HA -0.122 4.198 4.320 -0.000 0.000 0.216 291 K C 1.550 178.145 176.600 -0.010 0.000 1.052 291 K CA 2.023 58.304 56.287 -0.010 0.000 0.937 291 K CB -0.984 31.511 32.500 -0.008 0.000 0.719 291 K HN 0.657 nan 8.250 nan 0.000 0.446 292 G N 2.234 111.028 108.800 -0.010 0.000 3.709 292 G HA2 0.052 4.012 3.960 -0.000 0.000 0.272 292 G HA3 0.052 4.012 3.960 -0.000 0.000 0.272 292 G C -0.413 174.481 174.900 -0.010 0.000 1.259 292 G CA -0.106 44.989 45.100 -0.008 0.000 1.512 292 G HN 0.078 nan 8.290 nan 0.000 0.625 293 E N 0.337 120.529 120.200 -0.013 0.000 2.352 293 E HA 0.201 4.551 4.350 -0.000 0.000 0.280 293 E C -0.492 176.098 176.600 -0.018 0.000 0.930 293 E CA -0.515 55.875 56.400 -0.016 0.000 0.765 293 E CB 1.509 31.196 29.700 -0.023 0.000 1.219 293 E HN 0.215 nan 8.360 nan 0.000 0.434 294 T N -0.246 114.298 114.554 -0.017 0.000 2.851 294 T HA 0.324 4.674 4.350 -0.000 0.000 0.298 294 T C -2.011 172.673 174.700 -0.027 0.000 0.977 294 T CA -1.439 60.651 62.100 -0.017 0.000 1.126 294 T CB 0.450 69.312 68.868 -0.010 0.000 0.916 294 T HN 0.105 nan 8.240 nan 0.000 0.529 295 P HA 0.087 nan 4.420 nan 0.000 0.264 295 P C -0.064 177.211 177.300 -0.042 0.000 1.236 295 P CA -0.657 62.423 63.100 -0.034 0.000 0.811 295 P CB 0.257 31.945 31.700 -0.021 0.000 0.840 296 L N 4.204 125.385 121.223 -0.071 0.000 2.559 296 L HA 0.113 4.453 4.340 -0.000 0.000 0.282 296 L C 0.650 177.461 176.870 -0.098 0.000 1.232 296 L CA 0.995 55.771 54.840 -0.107 0.000 0.885 296 L CB -0.573 41.384 42.059 -0.170 0.000 1.131 296 L HN 0.550 nan 8.230 nan 0.000 0.498 297 K N 3.242 123.593 120.400 -0.082 0.000 2.587 297 K HA 0.456 4.776 4.320 -0.000 0.000 0.276 297 K C -2.309 174.394 176.600 0.171 0.000 0.956 297 K CA -0.786 55.511 56.287 0.017 0.000 0.857 297 K CB 0.996 33.538 32.500 0.071 0.000 1.431 297 K HN 0.410 nan 8.250 nan 0.000 0.420 298 W N 3.429 124.758 121.300 0.048 0.000 3.274 298 W HA 0.536 5.196 4.660 -0.000 0.000 0.327 298 W C -1.676 174.848 176.519 0.009 0.000 1.172 298 W CA -0.848 56.502 57.345 0.008 0.000 1.217 298 W CB 1.805 31.271 29.460 0.009 0.000 1.376 298 W HN 0.491 nan 8.180 nan 0.000 0.507 299 L N 5.452 126.774 121.223 0.164 0.000 2.457 299 L HA 0.565 4.905 4.340 -0.000 0.000 0.266 299 L C -1.457 175.381 176.870 -0.054 0.000 0.979 299 L CA -0.490 54.401 54.840 0.086 0.000 0.857 299 L CB 0.747 42.877 42.059 0.119 0.000 1.213 299 L HN 0.294 nan 8.230 nan 0.000 0.418 300 L N 5.299 126.475 121.223 -0.079 0.000 2.329 300 L HA 0.586 4.926 4.340 -0.000 0.000 0.279 300 L C -0.628 176.213 176.870 -0.049 0.000 1.014 300 L CA -0.709 54.035 54.840 -0.160 0.000 0.814 300 L CB 1.733 43.645 42.059 -0.244 0.000 1.257 300 L HN 0.471 nan 8.230 nan 0.000 0.424 301 L N 2.045 123.266 121.223 -0.002 0.000 2.322 301 L HA 0.857 5.197 4.340 -0.000 0.000 0.279 301 L C -0.131 176.825 176.870 0.144 0.000 1.036 301 L CA -0.279 54.614 54.840 0.088 0.000 0.807 301 L CB 1.766 43.911 42.059 0.144 0.000 1.226 301 L HN 0.625 nan 8.230 nan 0.000 0.433 302 T N -1.256 113.310 114.554 0.019 0.000 2.775 302 T HA 0.106 4.456 4.350 -0.000 0.000 0.320 302 T C 0.450 174.818 174.700 -0.554 0.000 1.597 302 T CA -0.209 61.659 62.100 -0.387 0.000 1.022 302 T CB 1.752 70.469 68.868 -0.252 0.000 1.485 302 T HN 0.718 nan 8.240 nan 0.000 0.494 303 S N -0.250 114.861 115.700 -0.981 0.000 2.458 303 S HA 0.101 4.571 4.470 -0.000 0.000 0.223 303 S C 0.572 175.000 174.600 -0.287 0.000 1.019 303 S CA 0.014 57.886 58.200 -0.547 0.000 0.937 303 S CB -0.103 62.750 63.200 -0.578 0.000 0.788 303 S HN 0.604 nan 8.310 nan 0.000 0.511 304 E N 3.791 123.828 120.200 -0.272 0.000 2.442 304 E HA 0.185 4.535 4.350 -0.000 0.000 0.262 304 E C -2.327 174.216 176.600 -0.095 0.000 1.004 304 E CA -1.950 54.366 56.400 -0.139 0.000 0.928 304 E CB -0.213 29.427 29.700 -0.100 0.000 0.937 304 E HN 0.324 nan 8.360 nan 0.000 0.446 305 P HA 0.002 nan 4.420 nan 0.000 0.271 305 P C 0.330 177.613 177.300 -0.028 0.000 1.218 305 P CA 0.057 63.134 63.100 -0.038 0.000 0.780 305 P CB 0.711 32.396 31.700 -0.025 0.000 0.901 306 V N -1.797 118.104 119.914 -0.022 0.000 3.355 306 V HA 0.217 4.337 4.120 -0.000 0.000 0.330 306 V C 1.445 177.535 176.094 -0.006 0.000 1.479 306 V CA 0.005 62.298 62.300 -0.012 0.000 1.150 306 V CB -0.540 31.275 31.823 -0.014 0.000 1.044 306 V HN 0.314 nan 8.190 nan 0.000 0.501 307 E N 2.370 122.566 120.200 -0.007 0.000 2.267 307 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 307 E C 1.066 177.667 176.600 0.001 0.000 0.998 307 E CA 1.467 57.865 56.400 -0.004 0.000 0.830 307 E CB 0.159 29.857 29.700 -0.003 0.000 0.751 307 E HN 0.910 nan 8.360 nan 0.000 0.491 308 S N -0.627 115.076 115.700 0.005 0.000 2.568 308 S HA 0.208 4.678 4.470 -0.000 0.000 0.302 308 S C 0.575 175.185 174.600 0.017 0.000 1.082 308 S CA -0.880 57.326 58.200 0.010 0.000 1.009 308 S CB 2.007 65.213 63.200 0.010 0.000 1.069 308 S HN 0.079 nan 8.310 nan 0.000 0.500 309 L N 1.492 122.728 121.223 0.022 0.000 2.263 309 L HA 0.010 4.350 4.340 -0.000 0.000 0.216 309 L C 2.133 179.022 176.870 0.031 0.000 1.111 309 L CA 2.374 57.234 54.840 0.034 0.000 0.773 309 L CB -1.157 40.925 42.059 0.038 0.000 0.906 309 L HN 0.941 nan 8.230 nan 0.000 0.439 310 A N -1.375 121.459 122.820 0.024 0.000 1.871 310 A HA -0.102 4.218 4.320 -0.000 0.000 0.211 310 A C 2.132 179.727 177.584 0.019 0.000 1.207 310 A CA 0.948 52.998 52.037 0.022 0.000 0.620 310 A CB -0.433 18.579 19.000 0.020 0.000 0.860 310 A HN 0.552 nan 8.150 nan 0.000 0.450 311 Q N -0.354 119.455 119.800 0.015 0.000 2.234 311 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 311 Q C 2.191 178.198 176.000 0.012 0.000 0.980 311 Q CA 1.307 57.117 55.803 0.012 0.000 0.869 311 Q CB -0.314 28.427 28.738 0.005 0.000 0.912 311 Q HN 0.685 nan 8.270 nan 0.000 0.436 312 A N 0.350 123.179 122.820 0.015 0.000 1.935 312 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 312 A C 1.922 179.515 177.584 0.014 0.000 1.178 312 A CA 0.418 52.467 52.037 0.020 0.000 0.640 312 A CB -0.301 18.718 19.000 0.033 0.000 0.825 312 A HN 0.276 nan 8.150 nan 0.000 0.447 313 L N -0.770 120.454 121.223 0.001 0.000 2.362 313 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 313 L C 2.608 179.463 176.870 -0.025 0.000 1.134 313 L CA 0.948 55.760 54.840 -0.047 0.000 0.807 313 L CB -0.147 41.889 42.059 -0.037 0.000 0.927 313 L HN 0.341 nan 8.230 nan 0.000 0.447 314 R N -0.462 120.047 120.500 0.015 0.000 2.073 314 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 314 R C 1.976 178.308 176.300 0.054 0.000 1.120 314 R CA 1.540 57.668 56.100 0.047 0.000 0.967 314 R CB -0.775 29.554 30.300 0.048 0.000 0.862 314 R HN 0.097 nan 8.270 nan 0.000 0.436 315 V N 1.001 120.938 119.914 0.038 0.000 2.295 315 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 315 V C 2.272 178.412 176.094 0.075 0.000 1.049 315 V CA 1.592 63.919 62.300 0.046 0.000 1.024 315 V CB -0.439 31.397 31.823 0.022 0.000 0.648 315 V HN 0.250 nan 8.190 nan 0.000 0.447 316 I N 0.380 120.989 120.570 0.065 0.000 2.286 316 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 316 I C 2.313 178.486 176.117 0.095 0.000 1.115 316 I CA 2.092 63.471 61.300 0.131 0.000 1.392 316 I CB -1.151 36.836 38.000 -0.021 0.000 1.065 316 I HN 0.434 nan 8.210 nan 0.000 0.418 317 D N 0.984 121.378 120.400 -0.009 0.000 2.097 317 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 317 D C 2.330 178.554 176.300 -0.126 0.000 0.984 317 D CA 1.011 54.959 54.000 -0.086 0.000 0.826 317 D CB 0.110 40.899 40.800 -0.020 0.000 0.973 317 D HN 0.239 nan 8.370 nan 0.000 0.460 318 I N -0.283 120.308 120.570 0.035 0.000 2.127 318 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 318 I C 2.045 178.181 176.117 0.033 0.000 1.075 318 I CA 1.125 62.483 61.300 0.097 0.000 1.334 318 I CB -0.494 37.593 38.000 0.146 0.000 1.040 318 I HN 0.168 nan 8.210 nan 0.000 0.405 319 Y N 1.835 122.099 120.300 -0.059 0.000 2.315 319 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 319 Y C 2.629 178.454 175.900 -0.125 0.000 1.154 319 Y CA 1.860 59.882 58.100 -0.131 0.000 1.229 319 Y CB -0.570 37.711 38.460 -0.298 0.000 0.980 319 Y HN 0.096 nan 8.280 nan 0.000 0.540 320 T N -1.055 113.435 114.554 -0.106 0.000 2.929 320 T HA -0.207 4.143 4.350 -0.000 0.000 0.271 320 T C 1.068 175.621 174.700 -0.246 0.000 1.085 320 T CA 1.944 63.985 62.100 -0.098 0.000 1.125 320 T CB -0.425 68.360 68.868 -0.138 0.000 0.874 320 T HN 0.585 nan 8.240 nan 0.000 0.494 321 H N -0.143 118.824 119.070 -0.171 0.000 2.548 321 H HA 0.253 4.809 4.556 -0.000 0.000 0.265 321 H C 2.352 177.617 175.328 -0.104 0.000 0.969 321 H CA 0.001 55.954 56.048 -0.158 0.000 1.155 321 H CB 0.176 29.764 29.762 -0.290 0.000 1.394 321 H HN 0.074 nan 8.280 nan 0.000 0.570 322 R N 0.624 121.052 120.500 -0.119 0.000 2.200 322 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 322 R C 1.488 177.779 176.300 -0.015 0.000 1.127 322 R CA 0.960 56.973 56.100 -0.145 0.000 0.989 322 R CB -0.311 29.728 30.300 -0.435 0.000 0.869 322 R HN 0.594 nan 8.270 nan 0.000 0.459 323 W N 1.687 122.917 121.300 -0.117 0.000 2.848 323 W HA -0.145 4.515 4.660 -0.000 0.000 0.241 323 W C 1.374 177.894 176.519 0.001 0.000 1.289 323 W CA 0.689 58.017 57.345 -0.028 0.000 1.396 323 W CB -0.020 29.445 29.460 0.009 0.000 1.138 323 W HN 0.080 nan 8.180 nan 0.000 0.677 324 R N 1.143 121.671 120.500 0.048 0.000 2.075 324 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 324 R C 2.107 178.320 176.300 -0.146 0.000 1.126 324 R CA 1.632 57.724 56.100 -0.013 0.000 0.963 324 R CB -1.362 28.928 30.300 -0.016 0.000 0.858 324 R HN 0.310 nan 8.270 nan 0.000 0.435 325 I N 0.708 121.159 120.570 -0.199 0.000 2.700 325 I HA -0.200 3.970 4.170 -0.000 0.000 0.261 325 I C 1.048 176.854 176.117 -0.519 0.000 1.219 325 I CA 1.197 62.327 61.300 -0.284 0.000 1.463 325 I CB 0.038 37.898 38.000 -0.233 0.000 1.092 325 I HN 0.196 nan 8.210 nan 0.000 0.452 326 E N 0.551 120.423 120.200 -0.547 0.000 2.112 326 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 326 E C 1.943 178.337 176.600 -0.342 0.000 0.979 326 E CA 0.995 57.022 56.400 -0.622 0.000 0.814 326 E CB -0.178 28.613 29.700 -1.515 0.000 0.762 326 E HN 0.610 nan 8.360 nan 0.000 0.460 327 E N 0.101 120.161 120.200 -0.233 0.000 2.152 327 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 327 E C 1.857 178.390 176.600 -0.113 0.000 0.983 327 E CA 0.381 56.770 56.400 -0.018 0.000 0.818 327 E CB -0.213 29.535 29.700 0.081 0.000 0.758 327 E HN 0.145 nan 8.360 nan 0.000 0.467 328 F N 1.811 121.558 119.950 -0.337 0.000 2.095 328 F HA -0.226 4.301 4.527 0.000 0.000 0.298 328 F C 1.851 177.533 175.800 -0.195 0.000 1.104 328 F CA 1.977 59.758 58.000 -0.365 0.000 1.232 328 F CB -0.765 37.972 39.000 -0.438 0.000 0.987 328 F HN 0.046 nan 8.300 nan 0.000 0.475 329 H N -0.161 118.649 119.070 -0.433 0.000 2.319 329 H HA -0.198 4.358 4.556 -0.000 0.000 0.297 329 H C 2.341 177.539 175.328 -0.217 0.000 1.097 329 H CA 1.762 57.557 56.048 -0.422 0.000 1.285 329 H CB -0.269 29.344 29.762 -0.248 0.000 1.368 329 H HN 0.268 nan 8.280 nan 0.000 0.495 330 K N 0.863 121.282 120.400 0.031 0.000 2.097 330 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 330 K C 2.344 179.041 176.600 0.162 0.000 1.049 330 K CA 0.966 57.337 56.287 0.141 0.000 0.933 330 K CB -0.075 32.600 32.500 0.291 0.000 0.717 330 K HN 0.267 nan 8.250 nan 0.000 0.442 331 A N 0.517 123.288 122.820 -0.080 0.000 1.930 331 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 331 A C 1.820 179.361 177.584 -0.072 0.000 1.175 331 A CA 1.076 52.907 52.037 -0.344 0.000 0.627 331 A CB -0.885 17.650 19.000 -0.775 0.000 0.815 331 A HN 0.673 nan 8.150 nan 0.000 0.443 332 W N 0.914 122.013 121.300 -0.336 0.000 2.402 332 W HA -0.020 4.640 4.660 0.000 0.000 0.286 332 W C 1.764 178.185 176.519 -0.164 0.000 1.221 332 W CA 1.448 58.618 57.345 -0.291 0.000 1.257 332 W CB -0.180 28.959 29.460 -0.535 0.000 1.120 332 W HN 0.284 nan 8.180 nan 0.000 0.551 333 K N -1.255 119.163 120.400 0.029 0.000 2.315 333 K HA 0.008 4.328 4.320 -0.000 0.000 0.215 333 K C 1.962 178.581 176.600 0.031 0.000 1.047 333 K CA 1.452 57.699 56.287 -0.066 0.000 1.020 333 K CB -0.790 31.626 32.500 -0.140 0.000 1.211 333 K HN -0.344 nan 8.250 nan 0.000 0.462 334 T N 0.961 115.556 114.554 0.069 0.000 2.751 334 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 334 T C 1.565 176.368 174.700 0.173 0.000 1.045 334 T CA 1.594 63.760 62.100 0.111 0.000 1.142 334 T CB -0.696 68.253 68.868 0.135 0.000 0.851 334 T HN 0.531 nan 8.240 nan 0.000 0.474 335 G N 0.988 109.939 108.800 0.252 0.000 2.688 335 G HA2 0.157 4.117 3.960 -0.000 0.000 0.211 335 G HA3 0.157 4.117 3.960 -0.000 0.000 0.211 335 G C 1.761 176.703 174.900 0.071 0.000 1.399 335 G CA 0.546 45.784 45.100 0.229 0.000 0.901 335 G HN 0.513 nan 8.290 nan 0.000 0.555 336 A N -0.484 122.365 122.820 0.047 0.000 2.125 336 A HA 0.361 4.681 4.320 -0.000 0.000 0.219 336 A C 1.964 179.607 177.584 0.099 0.000 1.156 336 A CA 1.756 53.830 52.037 0.062 0.000 0.671 336 A CB -0.844 18.242 19.000 0.144 0.000 0.794 336 A HN 2.105 nan 8.150 nan 0.000 0.459 337 G N -2.048 106.806 108.800 0.090 0.000 2.248 337 G HA2 0.048 4.008 3.960 -0.000 0.000 0.263 337 G HA3 0.048 4.008 3.960 -0.000 0.000 0.263 337 G C 0.915 175.852 174.900 0.063 0.000 1.082 337 G CA 0.876 46.017 45.100 0.068 0.000 0.863 337 G HN 1.346 nan 8.290 nan 0.000 0.495 338 A N -0.035 122.789 122.820 0.006 0.000 1.865 338 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 338 A C 1.873 179.474 177.584 0.028 0.000 1.191 338 A CA 2.053 54.047 52.037 -0.073 0.000 0.623 338 A CB -0.263 18.375 19.000 -0.603 0.000 0.826 338 A HN 0.638 nan 8.150 nan 0.000 0.444 339 E N -0.973 119.171 120.200 -0.094 0.000 2.512 339 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 339 E C 1.669 178.325 176.600 0.093 0.000 1.083 339 E CA -0.041 56.313 56.400 -0.077 0.000 0.873 339 E CB 0.022 29.538 29.700 -0.306 0.000 0.897 339 E HN 0.478 nan 8.360 nan 0.000 0.514 340 R N 0.140 120.703 120.500 0.105 0.000 2.282 340 R HA 0.063 4.403 4.340 -0.000 0.000 0.195 340 R C 0.352 176.710 176.300 0.097 0.000 0.909 340 R CA 0.002 56.154 56.100 0.087 0.000 1.039 340 R CB 0.472 30.806 30.300 0.058 0.000 1.015 340 R HN 0.089 nan 8.270 nan 0.000 0.513 341 Q N 0.821 120.705 119.800 0.140 0.000 2.432 341 Q HA 0.035 4.375 4.340 -0.000 0.000 0.264 341 Q C 0.403 176.417 176.000 0.022 0.000 1.035 341 Q CA 0.661 56.521 55.803 0.095 0.000 0.908 341 Q CB 0.624 29.430 28.738 0.113 0.000 1.280 341 Q HN -0.068 nan 8.270 nan 0.000 0.455 342 R N 1.268 121.730 120.500 -0.065 0.000 2.698 342 R HA 0.248 4.588 4.340 -0.000 0.000 0.422 342 R C -0.389 175.847 176.300 -0.108 0.000 1.073 342 R CA -0.524 55.391 56.100 -0.308 0.000 1.054 342 R CB -0.034 30.043 30.300 -0.371 0.000 1.373 342 R HN 0.544 nan 8.270 nan 0.000 0.593 343 M N 0.757 120.380 119.600 0.038 0.000 2.252 343 M HA -0.030 4.450 4.480 -0.000 0.000 0.321 343 M C 1.206 177.589 176.300 0.138 0.000 1.070 343 M CA 1.140 56.487 55.300 0.078 0.000 1.143 343 M CB 0.421 33.068 32.600 0.079 0.000 1.498 343 M HN 0.087 nan 8.290 nan 0.000 0.445 344 E N 1.197 121.447 120.200 0.084 0.000 2.501 344 E HA 0.164 4.514 4.350 -0.000 0.000 0.200 344 E C -0.579 176.038 176.600 0.028 0.000 1.016 344 E CA 0.057 56.504 56.400 0.077 0.000 0.921 344 E CB 0.429 30.156 29.700 0.045 0.000 1.034 344 E HN 0.347 nan 8.360 nan 0.000 0.468 345 K N 0.461 120.879 120.400 0.030 0.000 2.525 345 K HA 0.233 4.553 4.320 -0.000 0.000 0.254 345 K C -2.420 174.212 176.600 0.053 0.000 0.934 345 K CA -2.042 54.256 56.287 0.018 0.000 0.802 345 K CB 2.311 34.822 32.500 0.020 0.000 1.295 345 K HN -0.295 nan 8.250 nan 0.000 0.433 346 P HA -0.232 nan 4.420 nan 0.000 0.214 346 P C 0.430 177.916 177.300 0.310 0.000 1.172 346 P CA 1.620 64.830 63.100 0.183 0.000 0.925 346 P CB 0.300 32.051 31.700 0.085 0.000 0.793 347 D N -1.500 119.001 120.400 0.168 0.000 2.133 347 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 347 D C 1.711 178.032 176.300 0.036 0.000 0.997 347 D CA 1.153 55.206 54.000 0.088 0.000 0.840 347 D CB -0.966 39.851 40.800 0.029 0.000 0.947 347 D HN 0.155 nan 8.370 nan 0.000 0.452 348 N N 0.140 118.868 118.700 0.046 0.000 2.043 348 N HA -0.127 4.613 4.740 -0.000 0.000 0.193 348 N C 1.762 177.300 175.510 0.048 0.000 1.037 348 N CA 0.425 53.493 53.050 0.030 0.000 0.851 348 N CB -0.674 37.841 38.487 0.047 0.000 1.027 348 N HN 0.139 nan 8.380 nan 0.000 0.422 349 L N 1.871 123.153 121.223 0.098 0.000 2.042 349 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 349 L C 2.159 179.056 176.870 0.044 0.000 1.076 349 L CA 1.702 56.599 54.840 0.095 0.000 0.749 349 L CB -0.762 41.372 42.059 0.126 0.000 0.893 349 L HN 0.266 nan 8.230 nan 0.000 0.432 350 E N -0.762 119.421 120.200 -0.028 0.000 2.051 350 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 350 E C 2.361 178.778 176.600 -0.304 0.000 0.991 350 E CA 1.232 57.400 56.400 -0.388 0.000 0.799 350 E CB -0.065 29.353 29.700 -0.470 0.000 0.748 350 E HN 0.455 nan 8.360 nan 0.000 0.449 351 R N -0.386 120.013 120.500 -0.169 0.000 2.096 351 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 351 R C 2.505 178.812 176.300 0.012 0.000 1.139 351 R CA 1.623 57.657 56.100 -0.112 0.000 0.952 351 R CB -0.231 29.984 30.300 -0.142 0.000 0.854 351 R HN 0.290 nan 8.270 nan 0.000 0.436 352 M N 0.226 119.857 119.600 0.051 0.000 2.059 352 M HA -0.132 4.348 4.480 -0.000 0.000 0.259 352 M C 2.315 178.726 176.300 0.185 0.000 1.072 352 M CA 1.575 56.944 55.300 0.114 0.000 1.117 352 M CB -0.562 32.103 32.600 0.108 0.000 1.320 352 M HN -0.018 nan 8.290 nan 0.000 0.408 353 V N -0.417 119.628 119.914 0.218 0.000 2.568 353 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 353 V C 2.434 178.885 176.094 0.595 0.000 1.072 353 V CA 1.717 64.262 62.300 0.409 0.000 1.084 353 V CB -0.965 31.088 31.823 0.383 0.000 0.676 353 V HN 0.442 nan 8.190 nan 0.000 0.469 354 S N -0.222 115.661 115.700 0.305 0.000 2.368 354 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 354 S C 1.867 176.698 174.600 0.385 0.000 1.029 354 S CA 1.463 59.806 58.200 0.238 0.000 0.988 354 S CB -0.245 62.906 63.200 -0.082 0.000 0.838 354 S HN 0.530 nan 8.310 nan 0.000 0.462 355 I N 1.522 122.298 120.570 0.345 0.000 2.202 355 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 355 I C 1.885 178.287 176.117 0.475 0.000 1.091 355 I CA 1.031 62.569 61.300 0.396 0.000 1.368 355 I CB -0.374 37.706 38.000 0.134 0.000 1.058 355 I HN 0.233 nan 8.210 nan 0.000 0.410 356 L N 0.720 122.176 121.223 0.388 0.000 2.261 356 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 356 L C 2.755 179.764 176.870 0.230 0.000 1.114 356 L CA 1.476 56.540 54.840 0.373 0.000 0.777 356 L CB -0.852 41.474 42.059 0.444 0.000 0.910 356 L HN 0.436 nan 8.230 nan 0.000 0.440 357 S N 0.027 115.740 115.700 0.021 0.000 2.368 357 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 357 S C 1.772 176.135 174.600 -0.394 0.000 1.030 357 S CA 0.987 58.738 58.200 -0.748 0.000 0.999 357 S CB -0.736 61.851 63.200 -1.021 0.000 0.844 357 S HN 0.359 nan 8.310 nan 0.000 0.459 358 F N 1.728 121.725 119.950 0.078 0.000 2.206 358 F HA 0.147 4.674 4.527 -0.000 0.000 0.298 358 F C 2.361 178.362 175.800 0.334 0.000 1.090 358 F CA 0.398 58.520 58.000 0.203 0.000 1.323 358 F CB -0.566 38.603 39.000 0.282 0.000 1.028 358 F HN 0.059 nan 8.300 nan 0.000 0.492 359 V N -0.121 120.092 119.914 0.498 0.000 3.241 359 V HA -0.139 3.981 4.120 -0.000 0.000 0.269 359 V C 2.106 178.185 176.094 -0.025 0.000 1.151 359 V CA 1.352 63.768 62.300 0.193 0.000 1.158 359 V CB -1.251 30.685 31.823 0.187 0.000 0.764 359 V HN 0.364 nan 8.190 nan 0.000 0.508 360 A N -0.419 122.404 122.820 0.004 0.000 1.997 360 A HA 0.052 4.372 4.320 -0.000 0.000 0.212 360 A C 2.225 179.730 177.584 -0.131 0.000 1.178 360 A CA 0.948 52.933 52.037 -0.086 0.000 0.698 360 A CB -0.138 18.828 19.000 -0.057 0.000 0.842 360 A HN 0.293 nan 8.150 nan 0.000 0.458 361 V N 0.463 120.331 119.914 -0.076 0.000 2.307 361 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 361 V C 2.577 178.585 176.094 -0.144 0.000 1.045 361 V CA 2.215 64.433 62.300 -0.136 0.000 1.024 361 V CB -0.840 30.909 31.823 -0.124 0.000 0.651 361 V HN 0.682 nan 8.190 nan 0.000 0.449 362 R N -0.090 120.332 120.500 -0.129 0.000 2.133 362 R HA -0.202 4.138 4.340 -0.000 0.000 0.247 362 R C 2.208 178.362 176.300 -0.242 0.000 1.151 362 R CA 1.751 57.698 56.100 -0.256 0.000 0.971 362 R CB -0.379 29.538 30.300 -0.639 0.000 0.866 362 R HN 0.468 nan 8.270 nan 0.000 0.447 363 L N 0.276 121.335 121.223 -0.272 0.000 2.093 363 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 363 L C 2.315 179.095 176.870 -0.151 0.000 1.085 363 L CA 1.050 55.764 54.840 -0.210 0.000 0.755 363 L CB -0.280 41.574 42.059 -0.341 0.000 0.904 363 L HN 0.277 nan 8.230 nan 0.000 0.435 364 L N -1.034 120.028 121.223 -0.268 0.000 1.988 364 L HA -0.229 4.111 4.340 -0.000 0.000 0.207 364 L C 2.657 179.477 176.870 -0.082 0.000 1.071 364 L CA 1.362 56.072 54.840 -0.217 0.000 0.744 364 L CB -0.705 41.200 42.059 -0.257 0.000 0.893 364 L HN 0.281 nan 8.230 nan 0.000 0.433 365 Q N -0.282 119.458 119.800 -0.099 0.000 2.173 365 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 365 Q C 2.293 178.262 176.000 -0.053 0.000 0.989 365 Q CA 1.244 57.006 55.803 -0.069 0.000 0.872 365 Q CB -0.161 28.536 28.738 -0.068 0.000 0.909 365 Q HN 0.410 nan 8.270 nan 0.000 0.420 366 L N 0.638 121.828 121.223 -0.055 0.000 1.994 366 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 366 L C 2.482 179.432 176.870 0.134 0.000 1.071 366 L CA 1.808 56.630 54.840 -0.031 0.000 0.745 366 L CB -0.835 41.201 42.059 -0.039 0.000 0.892 366 L HN 0.271 nan 8.230 nan 0.000 0.431 367 R N 0.025 120.608 120.500 0.138 0.000 2.096 367 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 367 R C 2.014 178.452 176.300 0.229 0.000 1.127 367 R CA 1.527 57.744 56.100 0.195 0.000 0.968 367 R CB 0.013 30.433 30.300 0.201 0.000 0.861 367 R HN 0.435 nan 8.270 nan 0.000 0.440 368 E N -0.001 120.275 120.200 0.127 0.000 2.106 368 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 368 E C 1.939 178.568 176.600 0.048 0.000 0.984 368 E CA 1.533 57.985 56.400 0.086 0.000 0.806 368 E CB 0.037 29.751 29.700 0.024 0.000 0.750 368 E HN 0.458 nan 8.360 nan 0.000 0.458 369 S N 0.301 115.985 115.700 -0.027 0.000 2.419 369 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 369 S C 1.356 175.774 174.600 -0.304 0.000 1.016 369 S CA 0.833 58.904 58.200 -0.215 0.000 0.974 369 S CB -0.330 62.629 63.200 -0.403 0.000 0.786 369 S HN 0.172 nan 8.310 nan 0.000 0.492 370 F N 2.058 122.019 119.950 0.018 0.000 2.660 370 F HA 0.372 4.899 4.527 0.000 0.000 0.302 370 F C 0.555 176.467 175.800 0.187 0.000 1.103 370 F CA -0.247 57.812 58.000 0.098 0.000 1.340 370 F CB 0.159 39.214 39.000 0.092 0.000 1.048 370 F HN 0.054 nan 8.300 nan 0.000 0.551 371 T N 2.677 117.356 114.554 0.208 0.000 2.824 371 T HA 0.331 4.681 4.350 -0.000 0.000 0.282 371 T C -2.095 172.617 174.700 0.020 0.000 0.993 371 T CA -1.364 60.784 62.100 0.080 0.000 0.967 371 T CB 2.020 70.945 68.868 0.096 0.000 0.960 371 T HN -0.178 nan 8.240 nan 0.000 0.441 392 S N -0.755 114.984 115.700 0.066 0.000 2.704 392 S HA 0.775 5.245 4.470 -0.000 0.000 0.305 392 S C 0.433 175.105 174.600 0.120 0.000 1.107 392 S CA -0.074 58.181 58.200 0.091 0.000 0.993 392 S CB 1.651 64.890 63.200 0.065 0.000 1.110 392 S HN 0.724 nan 8.310 nan 0.000 0.534 393 A N 0.627 123.554 122.820 0.178 0.000 1.929 393 A HA 0.215 4.535 4.320 -0.000 0.000 0.216 393 A C 2.219 179.891 177.584 0.148 0.000 1.176 393 A CA 1.490 53.660 52.037 0.220 0.000 0.628 393 A CB -1.874 17.349 19.000 0.372 0.000 0.816 393 A HN 1.250 nan 8.150 nan 0.000 0.444 394 E N 0.068 120.337 120.200 0.116 0.000 2.333 394 E HA -0.190 4.160 4.350 -0.000 0.000 0.200 394 E C 1.867 178.501 176.600 0.056 0.000 1.010 394 E CA 2.124 58.573 56.400 0.082 0.000 0.841 394 E CB -1.677 28.059 29.700 0.061 0.000 0.757 394 E HN 0.917 nan 8.360 nan 0.000 0.508 395 T N -2.799 111.782 114.554 0.045 0.000 2.777 395 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 395 T C 2.088 176.781 174.700 -0.012 0.000 1.040 395 T CA 1.528 63.636 62.100 0.013 0.000 1.141 395 T CB -0.028 68.841 68.868 0.003 0.000 0.868 395 T HN 0.434 nan 8.240 nan 0.000 0.444 396 V N -0.225 119.673 119.914 -0.027 0.000 3.048 396 V HA 0.465 4.585 4.120 -0.000 0.000 0.241 396 V C 0.666 176.770 176.094 0.017 0.000 1.129 396 V CA -0.157 62.091 62.300 -0.086 0.000 1.128 396 V CB -0.018 31.621 31.823 -0.307 0.000 0.849 396 V HN 0.419 nan 8.190 nan 0.000 0.475 397 L N 1.951 123.232 121.223 0.098 0.000 2.395 397 L HA 0.381 4.721 4.340 -0.000 0.000 0.269 397 L C 0.699 177.639 176.870 0.117 0.000 1.133 397 L CA 0.222 55.167 54.840 0.175 0.000 0.812 397 L CB 1.336 43.532 42.059 0.229 0.000 1.125 397 L HN 0.373 nan 8.230 nan 0.000 0.452 398 T N -1.659 112.956 114.554 0.102 0.000 2.899 398 T HA 0.262 4.612 4.350 -0.000 0.000 0.284 398 T C -1.516 173.220 174.700 0.061 0.000 1.004 398 T CA -1.711 60.428 62.100 0.065 0.000 1.043 398 T CB 1.412 70.304 68.868 0.040 0.000 1.013 398 T HN 0.459 nan 8.240 nan 0.000 0.518 399 P HA -0.124 nan 4.420 nan 0.000 0.216 399 P C 1.026 178.359 177.300 0.054 0.000 1.150 399 P CA 1.131 64.267 63.100 0.059 0.000 0.837 399 P CB 0.128 31.861 31.700 0.056 0.000 0.786 400 D N 0.402 120.832 120.400 0.050 0.000 2.078 400 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 400 D C 2.130 178.358 176.300 -0.119 0.000 0.990 400 D CA 1.409 55.441 54.000 0.053 0.000 0.827 400 D CB -0.175 40.683 40.800 0.097 0.000 0.975 400 D HN 0.422 nan 8.370 nan 0.000 0.451 401 E N 0.384 120.518 120.200 -0.110 0.000 2.110 401 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 401 E C 2.488 179.034 176.600 -0.090 0.000 0.988 401 E CA 0.809 57.104 56.400 -0.176 0.000 0.804 401 E CB -0.742 28.877 29.700 -0.135 0.000 0.745 401 E HN 0.230 nan 8.360 nan 0.000 0.458 402 C N 1.256 120.571 119.300 0.025 0.000 2.413 402 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 402 C C 2.925 177.994 174.990 0.132 0.000 1.265 402 C CA 1.592 60.694 59.018 0.139 0.000 1.752 402 C CB -0.869 26.966 27.740 0.159 0.000 1.998 402 C HN 0.592 nan 8.230 nan 0.000 0.489 403 Q N -0.502 119.311 119.800 0.022 0.000 2.049 403 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 403 Q C 2.219 178.187 176.000 -0.053 0.000 0.971 403 Q CA 1.611 57.425 55.803 0.019 0.000 0.833 403 Q CB -0.324 28.440 28.738 0.042 0.000 0.896 403 Q HN 0.630 nan 8.270 nan 0.000 0.434 404 L N 1.038 122.047 121.223 -0.357 0.000 2.012 404 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 404 L C 2.218 179.033 176.870 -0.092 0.000 1.073 404 L CA 1.562 56.117 54.840 -0.474 0.000 0.748 404 L CB -1.060 40.470 42.059 -0.882 0.000 0.891 404 L HN 0.426 nan 8.230 nan 0.000 0.431 405 L N 0.042 121.245 121.223 -0.032 0.000 2.042 405 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 405 L C 2.340 179.391 176.870 0.301 0.000 1.076 405 L CA 2.222 57.101 54.840 0.065 0.000 0.749 405 L CB -1.562 40.505 42.059 0.014 0.000 0.893 405 L HN 0.327 nan 8.230 nan 0.000 0.432 406 G N -1.875 107.193 108.800 0.447 0.000 2.418 406 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.217 406 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.217 406 G C 1.600 176.655 174.900 0.259 0.000 1.158 406 G CA 1.000 46.347 45.100 0.412 0.000 0.771 406 G HN 0.574 nan 8.290 nan 0.000 0.545 407 Y N 0.911 121.262 120.300 0.086 0.000 2.114 407 Y HA -0.059 4.491 4.550 -0.000 0.000 0.284 407 Y C 2.661 178.601 175.900 0.066 0.000 1.143 407 Y CA 1.498 59.637 58.100 0.065 0.000 1.135 407 Y CB -0.222 38.272 38.460 0.056 0.000 0.980 407 Y HN 0.099 nan 8.280 nan 0.000 0.499 408 L N 0.021 121.469 121.223 0.376 0.000 2.042 408 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 408 L C 1.647 178.595 176.870 0.130 0.000 1.076 408 L CA 1.843 56.824 54.840 0.235 0.000 0.749 408 L CB -0.466 41.666 42.059 0.121 0.000 0.893 408 L HN 0.224 nan 8.230 nan 0.000 0.432 409 D N 0.033 120.533 120.400 0.166 0.000 2.336 409 D HA -0.059 4.581 4.640 -0.000 0.000 0.229 409 D C 0.842 177.245 176.300 0.171 0.000 1.061 409 D CA 0.025 54.135 54.000 0.182 0.000 0.875 409 D CB 0.052 41.036 40.800 0.306 0.000 0.904 409 D HN -0.010 nan 8.370 nan 0.000 0.525 410 K N -0.010 120.438 120.400 0.080 0.000 2.453 410 K HA 0.168 4.488 4.320 -0.000 0.000 0.280 410 K C 0.639 177.245 176.600 0.010 0.000 1.045 410 K CA 0.803 57.094 56.287 0.006 0.000 1.059 410 K CB 0.037 32.462 32.500 -0.125 0.000 0.901 410 K HN 0.153 nan 8.250 nan 0.000 0.475 411 G N 3.855 112.668 108.800 0.023 0.000 2.298 411 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.287 411 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.287 411 G C 0.129 175.054 174.900 0.043 0.000 1.075 411 G CA 0.583 45.696 45.100 0.021 0.000 0.960 411 G HN 0.795 nan 8.290 nan 0.000 0.502 412 K N -1.377 119.071 120.400 0.080 0.000 2.608 412 K HA 0.059 4.379 4.320 -0.000 0.000 0.214 412 K C 1.202 177.875 176.600 0.122 0.000 1.469 412 K CA -0.104 56.234 56.287 0.086 0.000 1.012 412 K CB 0.823 33.371 32.500 0.080 0.000 1.211 412 K HN 0.645 nan 8.250 nan 0.000 0.627 413 R N 2.054 122.655 120.500 0.168 0.000 2.459 413 R HA 0.240 4.580 4.340 -0.000 0.000 0.281 413 R C -0.505 175.878 176.300 0.139 0.000 1.050 413 R CA -0.616 55.612 56.100 0.214 0.000 1.055 413 R CB 0.568 31.073 30.300 0.342 0.000 1.045 413 R HN -0.326 nan 8.270 nan 0.000 0.495 414 K N 2.840 123.323 120.400 0.139 0.000 2.144 414 K HA 0.110 4.430 4.320 -0.000 0.000 0.270 414 K C 0.473 177.127 176.600 0.089 0.000 1.005 414 K CA -0.652 55.693 56.287 0.097 0.000 0.932 414 K CB 1.066 33.620 32.500 0.091 0.000 1.021 414 K HN 0.732 nan 8.250 nan 0.000 0.462 415 R N 1.421 121.957 120.500 0.060 0.000 2.303 415 R HA -0.156 4.184 4.340 -0.000 0.000 0.225 415 R C 1.727 178.059 176.300 0.053 0.000 1.114 415 R CA 1.470 57.598 56.100 0.046 0.000 1.007 415 R CB 0.068 30.387 30.300 0.031 0.000 0.861 415 R HN 0.630 nan 8.270 nan 0.000 0.471 416 K N 1.004 121.443 120.400 0.066 0.000 2.211 416 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 416 K C -0.338 176.310 176.600 0.080 0.000 1.050 416 K CA 1.170 57.496 56.287 0.066 0.000 0.945 416 K CB 0.145 32.687 32.500 0.069 0.000 0.732 416 K HN 0.355 nan 8.250 nan 0.000 0.451 417 E N 0.005 120.271 120.200 0.110 0.000 2.191 417 E HA 0.322 4.672 4.350 -0.000 0.000 0.274 417 E C -0.398 176.270 176.600 0.115 0.000 0.948 417 E CA -0.827 55.660 56.400 0.144 0.000 0.802 417 E CB 1.266 31.108 29.700 0.237 0.000 1.137 417 E HN 0.070 nan 8.360 nan 0.000 0.397 418 K N 1.191 121.652 120.400 0.102 0.000 2.213 418 K HA 0.211 4.531 4.320 -0.000 0.000 0.243 418 K C 1.153 177.734 176.600 -0.032 0.000 1.085 418 K CA 0.764 57.076 56.287 0.041 0.000 0.818 418 K CB -0.572 31.956 32.500 0.046 0.000 1.106 418 K HN 0.687 nan 8.250 nan 0.000 0.520 419 A N -0.808 121.948 122.820 -0.106 0.000 1.854 419 A HA 0.310 4.630 4.320 -0.000 0.000 0.214 419 A C 1.776 179.071 177.584 -0.482 0.000 1.192 419 A CA 2.097 53.981 52.037 -0.255 0.000 0.611 419 A CB -0.269 18.623 19.000 -0.181 0.000 0.832 419 A HN 1.549 nan 8.150 nan 0.000 0.442 420 G N 0.100 108.742 108.800 -0.264 0.000 4.885 420 G HA2 0.442 4.402 3.960 -0.000 0.000 0.263 420 G HA3 0.442 4.402 3.960 -0.000 0.000 0.263 420 G C 0.018 174.990 174.900 0.120 0.000 1.168 420 G CA 0.575 45.538 45.100 -0.227 0.000 0.906 420 G HN 0.607 nan 8.290 nan 0.000 0.575 421 S N -0.337 115.492 115.700 0.215 0.000 2.652 421 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 421 S C 1.127 175.920 174.600 0.323 0.000 1.243 421 S CA -0.691 57.646 58.200 0.229 0.000 0.999 421 S CB 1.794 65.097 63.200 0.171 0.000 0.973 421 S HN 0.185 nan 8.310 nan 0.000 0.544 422 L N 0.330 121.683 121.223 0.216 0.000 2.549 422 L HA 0.044 4.384 4.340 -0.000 0.000 0.229 422 L C 2.209 179.208 176.870 0.216 0.000 1.158 422 L CA 1.458 56.421 54.840 0.205 0.000 0.842 422 L CB -0.729 41.398 42.059 0.115 0.000 0.952 422 L HN 0.755 nan 8.230 nan 0.000 0.452 423 Q N -2.040 117.883 119.800 0.205 0.000 2.339 423 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 423 Q C 1.740 177.880 176.000 0.232 0.000 0.925 423 Q CA 0.891 56.789 55.803 0.159 0.000 0.898 423 Q CB -0.190 28.612 28.738 0.108 0.000 1.013 423 Q HN 0.713 nan 8.270 nan 0.000 0.504 424 W N 1.125 122.499 121.300 0.124 0.000 2.441 424 W HA 0.002 4.662 4.660 -0.000 0.000 0.302 424 W C 2.000 178.606 176.519 0.145 0.000 1.191 424 W CA 2.095 59.512 57.345 0.120 0.000 1.327 424 W CB -0.562 28.949 29.460 0.085 0.000 1.128 424 W HN 0.057 nan 8.180 nan 0.000 0.522 425 A N 0.000 122.661 122.820 -0.266 0.000 1.948 425 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 425 A C 1.963 179.360 177.584 -0.312 0.000 1.177 425 A CA 1.916 53.638 52.037 -0.525 0.000 0.636 425 A CB -1.727 17.301 19.000 0.046 0.000 0.815 425 A HN 0.651 nan 8.150 nan 0.000 0.449 426 Y N 0.104 120.310 120.300 -0.157 0.000 2.030 426 Y HA -0.282 4.268 4.550 -0.000 0.000 0.274 426 Y C 2.394 178.142 175.900 -0.253 0.000 1.153 426 Y CA 2.492 60.498 58.100 -0.158 0.000 1.115 426 Y CB -0.213 38.231 38.460 -0.027 0.000 0.969 426 Y HN 0.248 nan 8.280 nan 0.000 0.488 427 M N -0.074 119.582 119.600 0.092 0.000 2.374 427 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 427 M C 2.306 178.504 176.300 -0.170 0.000 1.067 427 M CA 1.377 56.690 55.300 0.022 0.000 1.103 427 M CB -1.696 30.994 32.600 0.150 0.000 1.402 427 M HN 0.532 nan 8.290 nan 0.000 0.444 428 A N 0.650 123.220 122.820 -0.416 0.000 1.874 428 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 428 A C 2.238 179.610 177.584 -0.354 0.000 1.189 428 A CA 0.938 52.702 52.037 -0.454 0.000 0.615 428 A CB -0.634 17.801 19.000 -0.942 0.000 0.830 428 A HN 0.391 nan 8.150 nan 0.000 0.443 429 I N 0.049 120.356 120.570 -0.438 0.000 2.179 429 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 429 I C 2.974 178.881 176.117 -0.350 0.000 1.088 429 I CA 1.102 62.163 61.300 -0.399 0.000 1.357 429 I CB -0.321 37.349 38.000 -0.549 0.000 1.051 429 I HN 0.345 nan 8.210 nan 0.000 0.409 430 A N 0.656 123.223 122.820 -0.421 0.000 1.908 430 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 430 A C 2.404 179.919 177.584 -0.116 0.000 1.181 430 A CA 1.581 53.401 52.037 -0.363 0.000 0.627 430 A CB -0.630 18.022 19.000 -0.581 0.000 0.818 430 A HN 0.311 nan 8.150 nan 0.000 0.445 431 R N -0.793 119.667 120.500 -0.068 0.000 2.152 431 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 431 R C 1.958 178.239 176.300 -0.032 0.000 1.117 431 R CA 1.104 57.211 56.100 0.010 0.000 0.981 431 R CB -0.405 29.899 30.300 0.006 0.000 0.870 431 R HN 0.543 nan 8.270 nan 0.000 0.451 432 L N -0.925 120.243 121.223 -0.092 0.000 2.056 432 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 432 L C 2.362 179.184 176.870 -0.080 0.000 1.078 432 L CA 1.262 56.047 54.840 -0.093 0.000 0.749 432 L CB -0.585 41.389 42.059 -0.142 0.000 0.901 432 L HN 0.333 nan 8.230 nan 0.000 0.433 433 G N -1.258 107.486 108.800 -0.093 0.000 2.559 433 G HA2 0.068 4.028 3.960 -0.000 0.000 0.216 433 G HA3 0.068 4.028 3.960 -0.000 0.000 0.216 433 G C 1.250 176.143 174.900 -0.011 0.000 1.126 433 G CA 0.726 45.787 45.100 -0.066 0.000 0.778 433 G HN 0.581 nan 8.290 nan 0.000 0.543 434 G N -1.172 107.636 108.800 0.013 0.000 2.218 434 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 434 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 434 G C 0.336 175.281 174.900 0.074 0.000 0.994 434 G CA -0.018 45.099 45.100 0.029 0.000 0.637 434 G HN 0.614 nan 8.290 nan 0.000 0.505 435 F N 2.430 122.340 119.950 -0.067 0.000 2.548 435 F HA 0.347 4.874 4.527 0.000 0.000 0.403 435 F C 1.342 177.124 175.800 -0.030 0.000 1.004 435 F CA 0.684 58.653 58.000 -0.052 0.000 1.177 435 F CB 0.372 39.332 39.000 -0.066 0.000 0.974 435 F HN 0.097 nan 8.300 nan 0.000 0.541 436 M N 3.875 123.170 119.600 -0.509 0.000 2.416 436 M HA 0.069 4.549 4.480 -0.000 0.000 0.337 436 M C 0.247 176.137 176.300 -0.683 0.000 1.074 436 M CA 0.065 55.096 55.300 -0.448 0.000 0.968 436 M CB -0.750 31.719 32.600 -0.217 0.000 1.472 436 M HN 0.662 nan 8.290 nan 0.000 0.539 437 D N 1.907 121.438 120.400 -1.449 0.000 2.704 437 D HA -0.167 4.473 4.640 -0.000 0.000 0.232 437 D C 1.127 177.206 176.300 -0.368 0.000 1.183 437 D CA 0.789 54.197 54.000 -0.986 0.000 0.647 437 D CB -0.110 40.322 40.800 -0.614 0.000 1.013 437 D HN 0.532 nan 8.370 nan 0.000 0.415 438 S N -0.163 115.372 115.700 -0.276 0.000 2.387 438 S HA -0.239 4.231 4.470 -0.000 0.000 0.230 438 S C 1.619 176.173 174.600 -0.076 0.000 1.035 438 S CA 0.827 58.945 58.200 -0.136 0.000 1.014 438 S CB 0.078 63.223 63.200 -0.091 0.000 0.836 438 S HN 0.283 nan 8.310 nan 0.000 0.466 439 K N 0.900 121.271 120.400 -0.047 0.000 2.410 439 K HA 0.271 4.591 4.320 -0.000 0.000 0.200 439 K C -0.025 176.576 176.600 0.002 0.000 1.023 439 K CA -0.164 56.118 56.287 -0.009 0.000 1.149 439 K CB -0.170 32.342 32.500 0.019 0.000 0.859 439 K HN 0.454 nan 8.250 nan 0.000 0.514 440 R N 0.600 121.088 120.500 -0.020 0.000 3.158 440 R HA -0.175 4.165 4.340 -0.000 0.000 0.244 440 R C 0.725 177.057 176.300 0.054 0.000 0.900 440 R CA 0.987 57.091 56.100 0.006 0.000 0.618 440 R CB -2.334 27.964 30.300 -0.002 0.000 1.061 440 R HN 0.401 nan 8.270 nan 0.000 0.471 441 T N -5.007 109.609 114.554 0.104 0.000 2.971 441 T HA 0.316 4.666 4.350 -0.000 0.000 0.252 441 T C 1.509 176.302 174.700 0.156 0.000 1.022 441 T CA 0.759 62.928 62.100 0.115 0.000 0.980 441 T CB 1.116 70.053 68.868 0.115 0.000 1.044 441 T HN 0.683 nan 8.240 nan 0.000 0.501 442 G N 1.737 110.691 108.800 0.258 0.000 2.417 442 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.233 442 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.233 442 G C -0.089 174.985 174.900 0.289 0.000 1.103 442 G CA 0.002 45.274 45.100 0.287 0.000 0.647 442 G HN 0.622 nan 8.290 nan 0.000 0.512 443 I N 2.562 123.262 120.570 0.217 0.000 2.588 443 I HA 0.570 4.740 4.170 -0.000 0.000 0.283 443 I C 0.844 176.998 176.117 0.061 0.000 1.119 443 I CA 0.373 61.761 61.300 0.147 0.000 1.419 443 I CB 1.377 39.456 38.000 0.132 0.000 1.394 443 I HN 0.573 nan 8.210 nan 0.000 0.562 444 A N 4.544 127.255 122.820 -0.182 0.000 2.337 444 A HA 0.697 5.017 4.320 -0.000 0.000 0.329 444 A C 0.160 177.652 177.584 -0.152 0.000 1.146 444 A CA -0.611 51.117 52.037 -0.513 0.000 0.800 444 A CB 0.733 19.038 19.000 -1.158 0.000 1.220 444 A HN 0.781 nan 8.150 nan 0.000 0.472 445 S N 2.561 118.201 115.700 -0.100 0.000 2.568 445 S HA 0.033 4.503 4.470 -0.000 0.000 0.282 445 S C 1.114 175.634 174.600 -0.134 0.000 1.338 445 S CA 0.110 58.224 58.200 -0.142 0.000 1.045 445 S CB 0.104 63.144 63.200 -0.267 0.000 0.873 445 S HN 1.096 nan 8.310 nan 0.000 0.516 446 W N 1.757 123.074 121.300 0.027 0.000 2.364 446 W HA 0.017 4.677 4.660 0.000 0.000 0.281 446 W C 1.483 178.042 176.519 0.067 0.000 1.219 446 W CA 0.630 57.992 57.345 0.029 0.000 1.220 446 W CB -1.680 27.804 29.460 0.041 0.000 1.127 446 W HN 0.800 nan 8.180 nan 0.000 0.556 447 G N 1.260 109.764 108.800 -0.494 0.000 2.408 447 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 447 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 447 G C 1.837 176.709 174.900 -0.046 0.000 1.150 447 G CA 1.760 46.652 45.100 -0.346 0.000 0.776 447 G HN 0.366 nan 8.290 nan 0.000 0.542 448 A N 0.229 122.979 122.820 -0.116 0.000 1.930 448 A HA 0.275 4.595 4.320 -0.000 0.000 0.215 448 A C 2.314 179.844 177.584 -0.090 0.000 1.176 448 A CA 0.696 52.693 52.037 -0.066 0.000 0.632 448 A CB -0.304 18.666 19.000 -0.051 0.000 0.819 448 A HN 0.327 nan 8.150 nan 0.000 0.445 449 L N -1.063 120.089 121.223 -0.118 0.000 2.275 449 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 449 L C 2.463 179.306 176.870 -0.046 0.000 1.119 449 L CA 0.875 55.596 54.840 -0.197 0.000 0.790 449 L CB -0.215 41.691 42.059 -0.255 0.000 0.919 449 L HN 0.841 nan 8.230 nan 0.000 0.443 450 W N 0.879 122.168 121.300 -0.020 0.000 2.443 450 W HA -0.136 4.524 4.660 -0.000 0.000 0.296 450 W C 2.000 178.559 176.519 0.066 0.000 1.202 450 W CA 0.814 58.202 57.345 0.072 0.000 1.312 450 W CB 0.016 29.565 29.460 0.148 0.000 1.120 450 W HN 0.114 nan 8.180 nan 0.000 0.536 451 E N 0.512 120.661 120.200 -0.084 0.000 2.070 451 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 451 E C 2.319 178.743 176.600 -0.293 0.000 1.004 451 E CA 1.853 58.140 56.400 -0.188 0.000 0.805 451 E CB -1.119 28.562 29.700 -0.032 0.000 0.744 451 E HN 0.424 nan 8.360 nan 0.000 0.451 452 G N 1.052 109.714 108.800 -0.230 0.000 2.459 452 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 452 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 452 G C 1.398 176.130 174.900 -0.280 0.000 1.183 452 G CA 0.780 45.736 45.100 -0.241 0.000 0.776 452 G HN 0.392 nan 8.290 nan 0.000 0.552 453 W N 1.464 122.447 121.300 -0.528 0.000 2.338 453 W HA -0.127 4.533 4.660 0.000 0.000 0.304 453 W C 2.261 178.414 176.519 -0.610 0.000 1.212 453 W CA 1.711 58.733 57.345 -0.538 0.000 1.264 453 W CB -0.067 29.085 29.460 -0.514 0.000 1.142 453 W HN 0.415 nan 8.180 nan 0.000 0.512 454 E N 0.445 120.156 120.200 -0.814 0.000 2.077 454 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 454 E C 2.284 178.585 176.600 -0.498 0.000 0.989 454 E CA 1.582 57.504 56.400 -0.797 0.000 0.800 454 E CB -0.352 28.863 29.700 -0.809 0.000 0.746 454 E HN 0.200 nan 8.360 nan 0.000 0.452 455 A N 1.366 123.954 122.820 -0.386 0.000 1.858 455 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 455 A C 2.175 179.584 177.584 -0.292 0.000 1.190 455 A CA 1.402 53.280 52.037 -0.265 0.000 0.617 455 A CB -0.864 18.018 19.000 -0.196 0.000 0.827 455 A HN 0.380 nan 8.150 nan 0.000 0.443 456 L N -0.314 120.700 121.223 -0.349 0.000 1.990 456 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 456 L C 2.463 179.079 176.870 -0.424 0.000 1.072 456 L CA 2.476 57.099 54.840 -0.362 0.000 0.755 456 L CB -0.801 41.020 42.059 -0.397 0.000 0.889 456 L HN 0.409 nan 8.230 nan 0.000 0.432 457 Q N -0.871 118.565 119.800 -0.607 0.000 2.084 457 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 457 Q C 2.502 178.311 176.000 -0.318 0.000 0.978 457 Q CA 1.732 57.205 55.803 -0.550 0.000 0.844 457 Q CB -0.770 27.534 28.738 -0.724 0.000 0.898 457 Q HN 0.671 nan 8.270 nan 0.000 0.426 458 S N 0.543 116.075 115.700 -0.281 0.000 2.359 458 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 458 S C 1.797 176.327 174.600 -0.117 0.000 1.035 458 S CA 1.530 59.633 58.200 -0.162 0.000 1.018 458 S CB 0.094 63.214 63.200 -0.134 0.000 0.876 458 S HN 0.169 nan 8.310 nan 0.000 0.448 459 K N 0.774 121.092 120.400 -0.136 0.000 2.147 459 K HA 0.067 4.387 4.320 -0.000 0.000 0.205 459 K C 1.829 178.393 176.600 -0.061 0.000 1.049 459 K CA 0.783 57.015 56.287 -0.091 0.000 0.936 459 K CB -0.539 31.895 32.500 -0.111 0.000 0.722 459 K HN 0.273 nan 8.250 nan 0.000 0.446 460 L N 1.110 122.261 121.223 -0.120 0.000 2.265 460 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 460 L C 0.923 177.806 176.870 0.021 0.000 1.117 460 L CA 1.785 56.581 54.840 -0.073 0.000 0.782 460 L CB -0.416 41.538 42.059 -0.175 0.000 0.914 460 L HN 0.149 nan 8.230 nan 0.000 0.441 461 D N -1.027 119.369 120.400 -0.007 0.000 2.117 461 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 461 D C 2.136 178.456 176.300 0.034 0.000 0.982 461 D CA 1.390 55.402 54.000 0.021 0.000 0.828 461 D CB -0.375 40.432 40.800 0.010 0.000 0.967 461 D HN 0.409 nan 8.370 nan 0.000 0.464 462 G N -0.572 108.246 108.800 0.030 0.000 2.403 462 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 462 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 462 G C 1.459 176.380 174.900 0.035 0.000 1.154 462 G CA 0.025 45.138 45.100 0.021 0.000 0.784 462 G HN 0.232 nan 8.290 nan 0.000 0.538 463 F N 1.088 120.986 119.950 -0.087 0.000 2.134 463 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 463 F C 2.314 178.073 175.800 -0.070 0.000 1.097 463 F CA 1.209 59.151 58.000 -0.098 0.000 1.264 463 F CB 0.008 38.941 39.000 -0.112 0.000 1.001 463 F HN 0.017 nan 8.300 nan 0.000 0.479 464 L N -0.737 120.558 121.223 0.121 0.000 2.313 464 L HA -0.026 4.314 4.340 -0.000 0.000 0.214 464 L C 2.578 179.429 176.870 -0.032 0.000 1.119 464 L CA 0.664 55.525 54.840 0.034 0.000 0.809 464 L CB -0.893 41.213 42.059 0.079 0.000 0.933 464 L HN 0.220 nan 8.230 nan 0.000 0.449 465 A N 0.358 123.162 122.820 -0.028 0.000 1.854 465 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 465 A C 2.565 180.107 177.584 -0.070 0.000 1.192 465 A CA 1.431 53.448 52.037 -0.033 0.000 0.611 465 A CB -0.669 18.320 19.000 -0.018 0.000 0.832 465 A HN 0.328 nan 8.150 nan 0.000 0.442 466 A N 0.195 122.951 122.820 -0.108 0.000 1.917 466 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 466 A C 2.141 179.633 177.584 -0.153 0.000 1.182 466 A CA 2.305 54.262 52.037 -0.134 0.000 0.633 466 A CB -0.544 18.348 19.000 -0.180 0.000 0.819 466 A HN 0.624 nan 8.150 nan 0.000 0.448 467 K N -0.485 119.791 120.400 -0.207 0.000 2.002 467 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 467 K C 1.895 178.435 176.600 -0.099 0.000 1.048 467 K CA 1.818 57.995 56.287 -0.184 0.000 0.930 467 K CB -0.360 32.009 32.500 -0.219 0.000 0.714 467 K HN 0.430 nan 8.250 nan 0.000 0.438 468 D N 0.777 121.135 120.400 -0.071 0.000 2.149 468 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 468 D C 2.016 178.293 176.300 -0.037 0.000 0.990 468 D CA 1.160 55.137 54.000 -0.039 0.000 0.839 468 D CB 0.038 40.826 40.800 -0.021 0.000 0.948 468 D HN 0.335 nan 8.370 nan 0.000 0.460 469 L N 0.365 121.561 121.223 -0.045 0.000 2.109 469 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 469 L C 2.830 179.676 176.870 -0.040 0.000 1.086 469 L CA 1.006 55.823 54.840 -0.037 0.000 0.760 469 L CB -0.464 41.572 42.059 -0.038 0.000 0.910 469 L HN 0.158 nan 8.230 nan 0.000 0.437 470 M N -1.113 118.455 119.600 -0.054 0.000 2.319 470 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 470 M C 2.040 178.315 176.300 -0.041 0.000 1.068 470 M CA 1.698 56.967 55.300 -0.051 0.000 1.118 470 M CB -0.510 32.049 32.600 -0.068 0.000 1.395 470 M HN 0.046 nan 8.290 nan 0.000 0.435 471 A N 1.315 124.110 122.820 -0.042 0.000 2.209 471 A HA -0.085 4.235 4.320 -0.000 0.000 0.212 471 A C 1.857 179.428 177.584 -0.021 0.000 1.158 471 A CA 1.130 53.148 52.037 -0.030 0.000 0.742 471 A CB -0.600 18.383 19.000 -0.029 0.000 0.790 471 A HN 0.859 nan 8.150 nan 0.000 0.472 472 Q N -1.942 117.846 119.800 -0.021 0.000 2.118 472 Q HA 0.425 4.765 4.340 -0.000 0.000 0.219 472 Q C 0.486 176.477 176.000 -0.015 0.000 0.794 472 Q CA 0.052 55.846 55.803 -0.015 0.000 1.035 472 Q CB -0.078 28.652 28.738 -0.013 0.000 1.177 472 Q HN 0.866 nan 8.270 nan 0.000 0.478 473 G N 1.853 110.642 108.800 -0.019 0.000 2.815 473 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.234 473 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.234 473 G C -0.658 174.232 174.900 -0.017 0.000 0.971 473 G CA -0.078 45.012 45.100 -0.017 0.000 1.124 473 G HN 0.383 nan 8.290 nan 0.000 0.435 474 I N 0.789 121.347 120.570 -0.021 0.000 2.710 474 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 474 I C 0.277 176.381 176.117 -0.022 0.000 1.318 474 I CA -1.076 60.212 61.300 -0.019 0.000 1.045 474 I CB 2.186 40.174 38.000 -0.020 0.000 1.307 474 I HN 0.411 nan 8.210 nan 0.000 0.424 475 K N 5.462 125.851 120.400 -0.018 0.000 2.419 475 K HA 0.100 4.420 4.320 -0.000 0.000 0.282 475 K C 0.487 177.074 176.600 -0.021 0.000 1.056 475 K CA 0.108 56.384 56.287 -0.018 0.000 1.035 475 K CB 0.428 32.920 32.500 -0.013 0.000 0.921 475 K HN 0.580 nan 8.250 nan 0.000 0.472 476 I N 1.178 121.732 120.570 -0.026 0.000 3.941 476 I HA 0.405 4.575 4.170 -0.000 0.000 0.335 476 I C 0.395 176.497 176.117 -0.025 0.000 1.402 476 I CA -0.402 60.880 61.300 -0.031 0.000 1.112 476 I CB 0.766 38.738 38.000 -0.048 0.000 1.043 476 I HN 0.592 nan 8.210 nan 0.000 0.395 477 G N 0.000 108.790 108.800 -0.017 0.000 5.446 477 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 477 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 477 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 477 G HN 0.000 nan 8.290 nan 0.000 0.925