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 2cab_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYDDKNGPE QWSKLYPIAN GNNQSPVDIK TSETKHDTSL KPISVSYNPA DATA SEQUENCE TAKEIINVGH SFHVNFEDNQ DRSVLKGGPF SDSYRLFQFH FHWGSTNEHG DATA SEQUENCE SEHTVDGVKY SAELHVAHWN SAKYSSLAEA ASKADGLAVI GVLMKVGEAN DATA SEQUENCE PKLQKVLDAL QAIKTKGKRA PFTNFDPSTL LPSSLDFWTY PGSLTHPPLY DATA SEQUENCE ESVTWIICKE SISVSSEQLA QFRSLLSNVE GDNAVPMQHN NRPTQPLKGR DATA SEQUENCE TVRASF 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 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.508 176.519 -0.018 0.000 1.175 5 W CA 0.000 57.356 57.345 0.018 0.000 1.226 5 W CB 0.000 29.373 29.460 -0.144 0.000 1.126 6 G N -0.078 108.908 108.800 0.310 0.000 2.694 6 G HA2 0.508 4.467 3.960 -0.001 0.000 0.246 6 G HA3 0.508 4.467 3.960 -0.001 0.000 0.246 6 G C -1.805 173.139 174.900 0.073 0.000 1.205 6 G CA -0.287 44.828 45.100 0.026 0.000 0.891 6 G HN 0.498 nan 8.290 nan 0.000 0.515 7 Y N 0.239 120.624 120.300 0.141 0.000 2.471 7 Y HA 0.321 4.870 4.550 -0.002 0.000 0.249 7 Y C 0.860 176.799 175.900 0.065 0.000 1.116 7 Y CA -0.456 57.684 58.100 0.067 0.000 1.240 7 Y CB 0.720 39.097 38.460 -0.139 0.000 1.251 7 Y HN 0.247 nan 8.280 nan 0.000 0.527 8 D N 0.533 121.036 120.400 0.171 0.000 2.312 8 D HA -0.054 4.586 4.640 -0.001 0.000 0.244 8 D C 0.775 177.148 176.300 0.123 0.000 1.328 8 D CA 0.567 54.665 54.000 0.164 0.000 0.965 8 D CB 0.551 41.421 40.800 0.117 0.000 1.140 8 D HN 0.092 nan 8.370 nan 0.000 0.523 9 D N -0.462 119.996 120.400 0.096 0.000 2.348 9 D HA -0.066 4.573 4.640 -0.001 0.000 0.211 9 D C 1.459 177.786 176.300 0.044 0.000 0.998 9 D CA 0.407 54.440 54.000 0.055 0.000 0.873 9 D CB 0.243 41.070 40.800 0.044 0.000 0.925 9 D HN 0.310 nan 8.370 nan 0.000 0.524 10 K N 1.037 121.472 120.400 0.058 0.000 2.262 10 K HA -0.054 4.265 4.320 -0.001 0.000 0.200 10 K C 0.670 177.319 176.600 0.081 0.000 1.049 10 K CA 0.775 57.097 56.287 0.058 0.000 0.979 10 K CB 0.344 32.876 32.500 0.053 0.000 0.773 10 K HN 0.031 nan 8.250 nan 0.000 0.474 11 N N -0.950 117.813 118.700 0.104 0.000 2.232 11 N HA 0.089 4.828 4.740 -0.001 0.000 0.240 11 N C 0.176 175.841 175.510 0.258 0.000 1.307 11 N CA -0.272 52.890 53.050 0.186 0.000 0.859 11 N CB 0.255 38.844 38.487 0.169 0.000 1.260 11 N HN 0.076 nan 8.380 nan 0.000 0.501 12 G N 1.238 110.074 108.800 0.061 0.000 2.611 12 G HA2 0.271 4.230 3.960 -0.001 0.000 0.273 12 G HA3 0.271 4.230 3.960 -0.001 0.000 0.273 12 G C -1.430 172.962 174.900 -0.848 0.000 1.305 12 G CA -0.989 43.997 45.100 -0.189 0.000 1.010 12 G HN -0.042 nan 8.290 nan 0.000 0.509 13 P HA -0.111 nan 4.420 nan 0.000 0.216 13 P C 1.505 178.362 177.300 -0.739 0.000 1.153 13 P CA 1.129 63.245 63.100 -1.640 0.000 0.858 13 P CB 0.206 31.336 31.700 -0.950 0.000 0.789 14 E N -0.714 119.248 120.200 -0.397 0.000 2.478 14 E HA -0.113 4.236 4.350 -0.001 0.000 0.198 14 E C 1.447 177.991 176.600 -0.093 0.000 1.046 14 E CA 0.828 57.120 56.400 -0.180 0.000 0.870 14 E CB -0.289 29.342 29.700 -0.115 0.000 0.818 14 E HN 0.545 nan 8.360 nan 0.000 0.527 15 Q N -1.569 118.183 119.800 -0.080 0.000 2.214 15 Q HA 0.042 4.381 4.340 -0.001 0.000 0.229 15 Q C 1.260 177.386 176.000 0.210 0.000 0.835 15 Q CA -0.351 55.486 55.803 0.056 0.000 0.953 15 Q CB 0.275 29.060 28.738 0.078 0.000 1.131 15 Q HN 0.233 nan 8.270 nan 0.000 0.501 16 W N 1.573 122.898 121.300 0.041 0.000 2.374 16 W HA -0.111 4.548 4.660 -0.002 0.000 0.288 16 W C 2.375 178.960 176.519 0.110 0.000 1.218 16 W CA 1.480 58.877 57.345 0.085 0.000 1.245 16 W CB -0.922 28.531 29.460 -0.012 0.000 1.126 16 W HN 0.200 nan 8.180 nan 0.000 0.545 17 S N 0.108 115.968 115.700 0.267 0.000 2.419 17 S HA -0.175 4.294 4.470 -0.001 0.000 0.233 17 S C 1.641 176.295 174.600 0.089 0.000 1.016 17 S CA 1.137 59.433 58.200 0.160 0.000 0.974 17 S CB -0.538 62.722 63.200 0.101 0.000 0.786 17 S HN 0.287 nan 8.310 nan 0.000 0.492 18 K N 0.092 120.545 120.400 0.087 0.000 2.211 18 K HA 0.052 4.371 4.320 -0.001 0.000 0.204 18 K C 1.678 178.255 176.600 -0.039 0.000 1.047 18 K CA 1.182 57.486 56.287 0.029 0.000 0.935 18 K CB -0.173 32.351 32.500 0.040 0.000 0.728 18 K HN 0.337 nan 8.250 nan 0.000 0.452 19 L N -1.231 119.937 121.223 -0.092 0.000 2.717 19 L HA 0.153 4.492 4.340 -0.001 0.000 0.239 19 L C -0.610 175.860 176.870 -0.667 0.000 1.086 19 L CA 0.423 55.023 54.840 -0.400 0.000 0.897 19 L CB 0.799 42.575 42.059 -0.471 0.000 1.214 19 L HN -0.046 nan 8.230 nan 0.000 0.508 20 Y N -0.341 119.937 120.300 -0.037 0.000 2.594 20 Y HA 0.428 4.977 4.550 -0.001 0.000 0.338 20 Y C -1.904 173.982 175.900 -0.023 0.000 1.019 20 Y CA -2.283 55.772 58.100 -0.075 0.000 1.306 20 Y CB 0.564 38.911 38.460 -0.189 0.000 1.094 20 Y HN -0.064 nan 8.280 nan 0.000 0.534 21 P HA -0.166 nan 4.420 nan 0.000 0.222 21 P C 1.668 179.015 177.300 0.077 0.000 1.147 21 P CA 0.971 64.109 63.100 0.064 0.000 0.790 21 P CB 0.479 32.200 31.700 0.034 0.000 0.780 22 I N 0.064 120.687 120.570 0.088 0.000 2.850 22 I HA -0.148 4.021 4.170 -0.001 0.000 0.266 22 I C 1.947 178.109 176.117 0.074 0.000 1.257 22 I CA 0.290 61.636 61.300 0.076 0.000 1.465 22 I CB -1.171 36.877 38.000 0.080 0.000 1.091 22 I HN -0.148 nan 8.210 nan 0.000 0.467 23 A N 0.167 123.043 122.820 0.095 0.000 1.986 23 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 23 A C 1.920 179.557 177.584 0.088 0.000 1.171 23 A CA 2.198 54.304 52.037 0.116 0.000 0.640 23 A CB -1.035 18.079 19.000 0.190 0.000 0.811 23 A HN 0.656 nan 8.150 nan 0.000 0.451 24 N N -0.475 118.268 118.700 0.072 0.000 2.268 24 N HA 0.282 5.022 4.740 -0.001 0.000 0.204 24 N C 0.862 176.401 175.510 0.048 0.000 1.124 24 N CA 0.064 53.145 53.050 0.051 0.000 0.838 24 N CB 0.357 38.870 38.487 0.044 0.000 0.994 24 N HN 0.462 nan 8.380 nan 0.000 0.489 25 G N 0.354 109.188 108.800 0.057 0.000 2.712 25 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.258 25 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.258 25 G C 0.702 175.636 174.900 0.056 0.000 1.241 25 G CA -0.310 44.825 45.100 0.059 0.000 0.923 25 G HN 0.210 nan 8.290 nan 0.000 0.548 26 N N -0.546 118.190 118.700 0.060 0.000 2.336 26 N HA -0.007 4.732 4.740 -0.001 0.000 0.189 26 N C 0.211 175.769 175.510 0.080 0.000 1.113 26 N CA 0.265 53.350 53.050 0.059 0.000 0.858 26 N CB 0.281 38.800 38.487 0.053 0.000 0.970 26 N HN 0.530 nan 8.380 nan 0.000 0.471 27 N N 0.116 118.875 118.700 0.100 0.000 2.622 27 N HA 0.115 4.854 4.740 -0.001 0.000 0.304 27 N C -0.856 174.755 175.510 0.168 0.000 1.844 27 N CA -0.293 52.846 53.050 0.148 0.000 0.886 27 N CB 0.825 39.404 38.487 0.152 0.000 1.366 27 N HN -0.132 nan 8.380 nan 0.000 0.491 28 Q N 0.467 120.342 119.800 0.126 0.000 2.306 28 Q HA 0.424 4.763 4.340 -0.001 0.000 0.241 28 Q C -0.234 175.839 176.000 0.120 0.000 0.948 28 Q CA 0.222 56.094 55.803 0.115 0.000 0.886 28 Q CB 1.668 30.450 28.738 0.073 0.000 1.227 28 Q HN 0.194 nan 8.270 nan 0.000 0.457 29 S N 2.164 117.929 115.700 0.109 0.000 2.600 29 S HA 0.642 5.111 4.470 -0.001 0.000 0.300 29 S C -2.310 172.234 174.600 -0.093 0.000 1.087 29 S CA -1.141 57.058 58.200 -0.002 0.000 0.965 29 S CB 2.006 65.234 63.200 0.047 0.000 1.089 29 S HN 0.446 nan 8.310 nan 0.000 0.496 30 P HA 0.459 nan 4.420 nan 0.000 0.289 30 P C -0.952 176.080 177.300 -0.446 0.000 1.299 30 P CA -0.381 62.297 63.100 -0.703 0.000 0.766 30 P CB 0.535 31.645 31.700 -0.985 0.000 1.226 31 V N -4.303 115.308 119.914 -0.506 0.000 3.159 31 V HA 0.554 4.673 4.120 -0.001 0.000 0.308 31 V C -1.061 174.884 176.094 -0.250 0.000 1.190 31 V CA -1.079 61.016 62.300 -0.342 0.000 1.037 31 V CB 1.597 33.127 31.823 -0.488 0.000 1.060 31 V HN 0.423 nan 8.190 nan 0.000 0.437 32 D N 1.550 121.826 120.400 -0.207 0.000 2.277 32 D HA 0.437 5.076 4.640 -0.001 0.000 0.249 32 D C -0.264 175.903 176.300 -0.221 0.000 1.134 32 D CA -0.175 53.730 54.000 -0.158 0.000 0.863 32 D CB 0.867 41.598 40.800 -0.116 0.000 1.143 32 D HN 0.659 nan 8.370 nan 0.000 0.458 33 I N 4.285 124.705 120.570 -0.251 0.000 2.291 33 I HA 0.140 4.309 4.170 -0.001 0.000 0.292 33 I C 0.532 176.437 176.117 -0.353 0.000 1.064 33 I CA -0.503 60.556 61.300 -0.401 0.000 1.269 33 I CB 0.622 38.225 38.000 -0.662 0.000 1.418 33 I HN 0.162 nan 8.210 nan 0.000 0.485 34 K N 4.942 125.179 120.400 -0.271 0.000 2.250 34 K HA 0.107 4.426 4.320 -0.001 0.000 0.285 34 K C 1.427 177.909 176.600 -0.196 0.000 1.097 34 K CA -0.119 56.058 56.287 -0.184 0.000 0.913 34 K CB 0.760 33.185 32.500 -0.125 0.000 1.179 34 K HN 0.694 nan 8.250 nan 0.000 0.462 35 T N -1.745 112.700 114.554 -0.182 0.000 2.869 35 T HA -0.215 4.134 4.350 -0.001 0.000 0.270 35 T C 1.854 176.539 174.700 -0.026 0.000 1.082 35 T CA 1.819 63.861 62.100 -0.095 0.000 1.123 35 T CB -0.133 68.766 68.868 0.053 0.000 0.856 35 T HN 0.448 nan 8.240 nan 0.000 0.499 36 S N 0.987 116.667 115.700 -0.035 0.000 2.470 36 S HA 0.047 4.516 4.470 -0.001 0.000 0.225 36 S C 1.648 176.231 174.600 -0.028 0.000 1.006 36 S CA 0.105 58.295 58.200 -0.017 0.000 0.934 36 S CB -0.080 63.112 63.200 -0.013 0.000 0.778 36 S HN 0.531 nan 8.310 nan 0.000 0.517 37 E N 2.260 122.429 120.200 -0.053 0.000 2.498 37 E HA 0.114 4.463 4.350 -0.001 0.000 0.203 37 E C 0.382 176.951 176.600 -0.052 0.000 1.013 37 E CA 0.280 56.650 56.400 -0.050 0.000 0.927 37 E CB 0.313 29.977 29.700 -0.061 0.000 1.012 37 E HN 0.763 nan 8.360 nan 0.000 0.482 38 T N 0.150 114.668 114.554 -0.060 0.000 2.930 38 T HA 0.170 4.519 4.350 -0.001 0.000 0.306 38 T C 0.242 174.933 174.700 -0.014 0.000 1.045 38 T CA -0.467 61.609 62.100 -0.040 0.000 1.134 38 T CB 1.583 70.439 68.868 -0.020 0.000 0.961 38 T HN -0.083 nan 8.240 nan 0.000 0.545 39 K N 2.003 122.402 120.400 -0.000 0.000 2.240 39 K HA 0.197 4.517 4.320 -0.001 0.000 0.271 39 K C -0.657 175.948 176.600 0.007 0.000 1.018 39 K CA -0.792 55.496 56.287 0.001 0.000 0.874 39 K CB 0.539 33.036 32.500 -0.004 0.000 1.098 39 K HN 0.858 nan 8.250 nan 0.000 0.458 40 H N 3.049 122.057 119.070 -0.105 0.000 2.800 40 H HA 0.121 4.676 4.556 -0.001 0.000 0.291 40 H C -1.158 174.112 175.328 -0.098 0.000 1.076 40 H CA -0.144 55.817 56.048 -0.145 0.000 1.452 40 H CB 0.559 30.229 29.762 -0.154 0.000 1.461 40 H HN 0.561 nan 8.280 nan 0.000 0.488 41 D N 3.494 123.703 120.400 -0.320 0.000 2.317 41 D HA 0.020 4.659 4.640 -0.001 0.000 0.234 41 D C 0.870 176.895 176.300 -0.458 0.000 1.112 41 D CA -0.145 53.669 54.000 -0.310 0.000 0.840 41 D CB 1.085 41.808 40.800 -0.128 0.000 1.078 41 D HN 0.776 nan 8.370 nan 0.000 0.486 42 T N -0.308 113.969 114.554 -0.462 0.000 3.113 42 T HA -0.090 4.259 4.350 -0.001 0.000 0.256 42 T C 1.578 176.203 174.700 -0.126 0.000 1.131 42 T CA 0.817 62.732 62.100 -0.308 0.000 1.074 42 T CB -0.056 68.675 68.868 -0.228 0.000 0.944 42 T HN 0.240 nan 8.240 nan 0.000 0.516 43 S N 0.650 116.287 115.700 -0.105 0.000 2.501 43 S HA 0.276 4.745 4.470 -0.001 0.000 0.220 43 S C 0.767 175.356 174.600 -0.020 0.000 0.997 43 S CA -0.571 57.599 58.200 -0.049 0.000 0.919 43 S CB -0.690 62.486 63.200 -0.040 0.000 0.778 43 S HN 0.522 nan 8.310 nan 0.000 0.523 44 L N 2.037 123.247 121.223 -0.022 0.000 2.485 44 L HA 0.248 4.587 4.340 -0.001 0.000 0.275 44 L C 0.253 177.171 176.870 0.080 0.000 1.207 44 L CA 0.143 55.012 54.840 0.047 0.000 0.855 44 L CB 0.423 42.495 42.059 0.021 0.000 1.114 44 L HN 0.224 nan 8.230 nan 0.000 0.485 45 K N 3.297 123.774 120.400 0.128 0.000 2.238 45 K HA 0.490 4.810 4.320 -0.001 0.000 0.239 45 K C -2.436 174.284 176.600 0.200 0.000 0.987 45 K CA -1.833 54.520 56.287 0.110 0.000 0.857 45 K CB 1.076 33.613 32.500 0.062 0.000 1.154 45 K HN 0.276 nan 8.250 nan 0.000 0.439 46 P HA 0.007 nan 4.420 nan 0.000 0.268 46 P C -0.558 176.797 177.300 0.091 0.000 1.205 46 P CA -0.325 62.885 63.100 0.183 0.000 0.771 46 P CB 0.070 31.821 31.700 0.086 0.000 0.858 47 I N -0.889 119.696 120.570 0.025 0.000 2.529 47 I HA 0.426 4.595 4.170 -0.001 0.000 0.284 47 I C 0.160 176.215 176.117 -0.104 0.000 1.082 47 I CA -0.085 61.125 61.300 -0.150 0.000 1.406 47 I CB 0.740 38.523 38.000 -0.361 0.000 1.405 47 I HN 0.133 nan 8.210 nan 0.000 0.548 48 S N 6.168 121.798 115.700 -0.117 0.000 2.566 48 S HA 0.712 5.181 4.470 -0.001 0.000 0.324 48 S C -0.537 173.939 174.600 -0.207 0.000 1.081 48 S CA -0.595 57.527 58.200 -0.130 0.000 1.105 48 S CB 0.532 63.681 63.200 -0.086 0.000 0.981 48 S HN 1.009 nan 8.310 nan 0.000 0.464 49 V N 2.868 122.604 119.914 -0.295 0.000 2.483 49 V HA 0.901 5.020 4.120 -0.001 0.000 0.295 49 V C -0.108 175.657 176.094 -0.548 0.000 1.035 49 V CA -0.514 61.454 62.300 -0.552 0.000 0.896 49 V CB 1.448 32.782 31.823 -0.815 0.000 0.986 49 V HN 0.748 nan 8.190 nan 0.000 0.447 50 S N 4.323 119.680 115.700 -0.571 0.000 2.620 50 S HA 0.625 5.094 4.470 -0.001 0.000 0.244 50 S C -1.249 173.247 174.600 -0.173 0.000 1.192 50 S CA -0.452 57.563 58.200 -0.309 0.000 1.148 50 S CB 0.211 63.327 63.200 -0.140 0.000 1.106 50 S HN 0.772 nan 8.310 nan 0.000 0.474 51 Y N 2.556 122.834 120.300 -0.035 0.000 2.446 51 Y HA 0.521 5.070 4.550 -0.000 0.000 0.338 51 Y C 0.538 176.441 175.900 0.005 0.000 1.055 51 Y CA -1.325 56.759 58.100 -0.028 0.000 1.101 51 Y CB 1.205 39.624 38.460 -0.068 0.000 1.221 51 Y HN 0.488 nan 8.280 nan 0.000 0.460 52 N N 3.581 122.411 118.700 0.217 0.000 2.437 52 N HA 0.244 4.983 4.740 -0.001 0.000 0.259 52 N C -2.230 173.397 175.510 0.196 0.000 0.983 52 N CA -2.510 50.635 53.050 0.157 0.000 0.937 52 N CB 1.730 40.297 38.487 0.133 0.000 1.122 52 N HN 0.276 nan 8.380 nan 0.000 0.499 53 P HA -0.078 nan 4.420 nan 0.000 0.219 53 P C 0.685 178.095 177.300 0.183 0.000 1.146 53 P CA 0.962 64.170 63.100 0.181 0.000 0.808 53 P CB 0.163 31.925 31.700 0.103 0.000 0.779 54 A N -0.450 122.454 122.820 0.142 0.000 2.216 54 A HA -0.079 4.240 4.320 -0.001 0.000 0.214 54 A C 1.875 179.549 177.584 0.150 0.000 1.160 54 A CA 1.727 53.834 52.037 0.117 0.000 0.725 54 A CB -1.532 17.520 19.000 0.088 0.000 0.784 54 A HN 0.358 nan 8.150 nan 0.000 0.472 55 T N -2.862 111.832 114.554 0.232 0.000 3.107 55 T HA 0.496 4.845 4.350 -0.001 0.000 0.249 55 T C 0.788 175.662 174.700 0.290 0.000 1.096 55 T CA 0.352 62.623 62.100 0.285 0.000 1.012 55 T CB -0.344 68.731 68.868 0.346 0.000 0.977 55 T HN 0.563 nan 8.240 nan 0.000 0.527 56 A N 1.914 124.847 122.820 0.189 0.000 2.488 56 A HA 0.493 4.812 4.320 -0.001 0.000 0.249 56 A C 1.250 178.767 177.584 -0.112 0.000 1.083 56 A CA -0.132 51.770 52.037 -0.224 0.000 0.768 56 A CB 0.317 19.326 19.000 0.014 0.000 1.017 56 A HN 0.664 nan 8.150 nan 0.000 0.496 57 K N 1.817 122.117 120.400 -0.166 0.000 2.418 57 K HA 0.213 4.532 4.320 -0.001 0.000 0.208 57 K C 0.198 176.803 176.600 0.008 0.000 1.261 57 K CA 0.708 56.976 56.287 -0.031 0.000 0.874 57 K CB 0.251 32.757 32.500 0.010 0.000 1.451 57 K HN 0.778 nan 8.250 nan 0.000 0.466 58 E N 0.413 120.604 120.200 -0.015 0.000 2.429 58 E HA 0.428 4.777 4.350 -0.001 0.000 0.276 58 E C -1.472 175.100 176.600 -0.047 0.000 0.953 58 E CA -1.060 55.352 56.400 0.020 0.000 0.787 58 E CB 2.104 31.810 29.700 0.009 0.000 1.307 58 E HN 0.231 nan 8.360 nan 0.000 0.458 59 I N 1.884 122.420 120.570 -0.057 0.000 2.433 59 I HA 0.600 4.769 4.170 -0.001 0.000 0.292 59 I C -1.333 174.736 176.117 -0.080 0.000 1.001 59 I CA -1.084 60.118 61.300 -0.164 0.000 1.119 59 I CB 1.251 39.056 38.000 -0.324 0.000 1.289 59 I HN 0.705 nan 8.210 nan 0.000 0.438 60 I N 7.164 127.701 120.570 -0.055 0.000 2.722 60 I HA 0.383 4.552 4.170 -0.001 0.000 0.295 60 I C -1.391 174.677 176.117 -0.081 0.000 1.161 60 I CA -0.669 60.594 61.300 -0.061 0.000 1.032 60 I CB 1.885 39.853 38.000 -0.052 0.000 1.244 60 I HN 0.544 nan 8.210 nan 0.000 0.421 61 N N 6.232 124.878 118.700 -0.090 0.000 2.406 61 N HA 0.158 4.897 4.740 -0.001 0.000 0.251 61 N C 0.314 175.712 175.510 -0.186 0.000 1.069 61 N CA -0.198 52.789 53.050 -0.105 0.000 0.947 61 N CB 1.530 39.974 38.487 -0.071 0.000 1.111 61 N HN 0.547 nan 8.380 nan 0.000 0.497 62 V N 1.731 121.445 119.914 -0.335 0.000 3.514 62 V HA 0.431 4.550 4.120 -0.001 0.000 0.301 62 V C 1.335 177.197 176.094 -0.387 0.000 1.346 62 V CA 0.550 62.607 62.300 -0.405 0.000 1.156 62 V CB -0.439 30.991 31.823 -0.655 0.000 1.029 62 V HN 0.738 nan 8.190 nan 0.000 0.428 63 G N 2.335 110.965 108.800 -0.282 0.000 3.757 63 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.215 63 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.215 63 G C 0.797 175.590 174.900 -0.179 0.000 1.411 63 G CA 1.216 46.199 45.100 -0.194 0.000 0.896 63 G HN 1.045 nan 8.290 nan 0.000 0.581 64 H N 0.155 119.099 119.070 -0.210 0.000 2.551 64 H HA 0.702 5.257 4.556 -0.002 0.000 0.266 64 H C 1.175 176.387 175.328 -0.193 0.000 0.964 64 H CA 1.483 57.434 56.048 -0.162 0.000 1.180 64 H CB 0.239 29.920 29.762 -0.134 0.000 1.408 64 H HN 0.894 nan 8.280 nan 0.000 0.563 65 S N -0.656 114.680 115.700 -0.607 0.000 2.694 65 S HA 0.471 4.940 4.470 -0.001 0.000 0.273 65 S C -1.978 172.441 174.600 -0.302 0.000 1.180 65 S CA -0.650 57.308 58.200 -0.404 0.000 0.864 65 S CB 0.193 63.087 63.200 -0.509 0.000 1.198 65 S HN 0.374 nan 8.310 nan 0.000 0.499 66 F N 0.423 120.256 119.950 -0.195 0.000 2.565 66 F HA 0.809 5.335 4.527 -0.001 0.000 0.313 66 F C -0.726 175.029 175.800 -0.075 0.000 1.091 66 F CA -0.702 57.168 58.000 -0.216 0.000 0.915 66 F CB 0.942 39.866 39.000 -0.127 0.000 1.208 66 F HN 0.642 nan 8.300 nan 0.000 0.453 67 H N 1.237 120.274 119.070 -0.055 0.000 2.622 67 H HA 0.718 5.273 4.556 -0.001 0.000 0.363 67 H C -1.250 173.955 175.328 -0.205 0.000 1.151 67 H CA -1.517 54.433 56.048 -0.164 0.000 1.184 67 H CB 2.614 32.317 29.762 -0.098 0.000 1.643 67 H HN 0.584 nan 8.280 nan 0.000 0.531 68 V N 3.735 123.460 119.914 -0.316 0.000 2.313 68 V HA 0.149 4.268 4.120 -0.001 0.000 0.278 68 V C -0.252 175.659 176.094 -0.304 0.000 1.017 68 V CA -0.821 61.129 62.300 -0.583 0.000 0.823 68 V CB 0.656 31.691 31.823 -1.313 0.000 1.010 68 V HN 0.732 nan 8.190 nan 0.000 0.443 69 N N 3.652 122.239 118.700 -0.187 0.000 2.466 69 N HA 0.675 5.414 4.740 -0.001 0.000 0.294 69 N C -0.938 174.468 175.510 -0.173 0.000 1.129 69 N CA -0.248 52.809 53.050 0.011 0.000 0.931 69 N CB 2.165 40.709 38.487 0.096 0.000 1.193 69 N HN 0.412 nan 8.380 nan 0.000 0.500 70 F N -0.139 119.889 119.950 0.131 0.000 2.579 70 F HA 0.311 4.838 4.527 -0.000 0.000 0.324 70 F C 0.865 176.765 175.800 0.167 0.000 1.058 70 F CA -0.953 57.136 58.000 0.148 0.000 0.944 70 F CB 1.482 40.552 39.000 0.116 0.000 1.245 70 F HN 0.156 nan 8.300 nan 0.000 0.477 71 E N 1.647 122.041 120.200 0.324 0.000 2.366 71 E HA 0.032 4.381 4.350 -0.001 0.000 0.266 71 E C -0.713 176.053 176.600 0.277 0.000 1.015 71 E CA 0.217 56.763 56.400 0.243 0.000 0.906 71 E CB 0.446 30.257 29.700 0.185 0.000 0.979 71 E HN 0.495 nan 8.360 nan 0.000 0.443 72 D N 2.427 122.993 120.400 0.277 0.000 2.945 72 D HA -0.003 4.636 4.640 -0.001 0.000 0.366 72 D C -0.057 176.429 176.300 0.310 0.000 1.352 72 D CA -0.379 53.819 54.000 0.330 0.000 0.810 72 D CB -0.484 40.648 40.800 0.553 0.000 1.170 72 D HN 0.409 nan 8.370 nan 0.000 0.461 73 N N -0.853 117.969 118.700 0.204 0.000 2.205 73 N HA 0.049 4.788 4.740 -0.001 0.000 0.201 73 N C 0.446 176.025 175.510 0.115 0.000 1.128 73 N CA -0.054 53.093 53.050 0.161 0.000 0.867 73 N CB 0.726 39.286 38.487 0.122 0.000 0.996 73 N HN 0.215 nan 8.380 nan 0.000 0.503 74 Q N -0.700 119.156 119.800 0.092 0.000 2.693 74 Q HA 0.229 4.568 4.340 -0.001 0.000 0.306 74 Q C -1.338 174.668 176.000 0.009 0.000 0.969 74 Q CA -0.464 55.367 55.803 0.046 0.000 0.757 74 Q CB 1.409 30.176 28.738 0.048 0.000 1.494 74 Q HN 0.019 nan 8.270 nan 0.000 0.459 75 D N 0.832 121.225 120.400 -0.012 0.000 2.561 75 D HA 0.203 4.842 4.640 -0.001 0.000 0.232 75 D C 0.934 177.237 176.300 0.005 0.000 1.198 75 D CA 0.112 54.091 54.000 -0.035 0.000 0.826 75 D CB 0.287 41.048 40.800 -0.065 0.000 0.992 75 D HN 0.269 nan 8.370 nan 0.000 0.490 76 R N -0.123 120.400 120.500 0.038 0.000 2.081 76 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 76 R C 0.279 176.629 176.300 0.084 0.000 1.131 76 R CA 0.816 56.953 56.100 0.060 0.000 0.960 76 R CB 0.138 30.488 30.300 0.082 0.000 0.856 76 R HN 0.026 nan 8.270 nan 0.000 0.436 77 S N 0.750 116.517 115.700 0.111 0.000 2.530 77 S HA 0.487 4.957 4.470 -0.001 0.000 0.322 77 S C -0.357 174.367 174.600 0.207 0.000 1.085 77 S CA -0.941 57.385 58.200 0.210 0.000 1.096 77 S CB 1.764 65.100 63.200 0.227 0.000 0.988 77 S HN 0.125 nan 8.310 nan 0.000 0.466 78 V N 0.577 120.598 119.914 0.180 0.000 3.159 78 V HA 0.844 4.963 4.120 -0.001 0.000 0.308 78 V C -1.214 174.878 176.094 -0.002 0.000 1.190 78 V CA -1.215 61.142 62.300 0.096 0.000 1.037 78 V CB 1.791 33.602 31.823 -0.021 0.000 1.060 78 V HN 0.700 nan 8.190 nan 0.000 0.437 79 L N 1.951 123.130 121.223 -0.074 0.000 2.341 79 L HA 0.847 5.186 4.340 -0.001 0.000 0.278 79 L C -0.354 176.431 176.870 -0.142 0.000 1.005 79 L CA 0.101 54.797 54.840 -0.239 0.000 0.818 79 L CB 1.347 43.026 42.059 -0.632 0.000 1.259 79 L HN 0.949 nan 8.230 nan 0.000 0.418 80 K N 2.991 123.333 120.400 -0.097 0.000 2.469 80 K HA 0.881 5.201 4.320 -0.001 0.000 0.268 80 K C -0.367 176.247 176.600 0.024 0.000 1.027 80 K CA -0.665 55.625 56.287 0.006 0.000 0.893 80 K CB 1.806 34.298 32.500 -0.013 0.000 1.460 80 K HN 0.939 nan 8.250 nan 0.000 0.449 81 G N -0.142 108.700 108.800 0.070 0.000 2.584 81 G HA2 0.135 4.094 3.960 -0.001 0.000 0.229 81 G HA3 0.135 4.094 3.960 -0.001 0.000 0.229 81 G C 0.401 175.286 174.900 -0.026 0.000 1.320 81 G CA -0.045 45.068 45.100 0.023 0.000 0.891 81 G HN 1.345 nan 8.290 nan 0.000 0.573 82 G N -1.033 107.715 108.800 -0.086 0.000 2.550 82 G HA2 0.021 3.980 3.960 -0.001 0.000 0.277 82 G HA3 0.021 3.980 3.960 -0.001 0.000 0.277 82 G C -0.540 174.256 174.900 -0.174 0.000 1.190 82 G CA 1.442 46.395 45.100 -0.245 0.000 0.971 82 G HN 1.569 nan 8.290 nan 0.000 0.559 83 P HA 0.240 nan 4.420 nan 0.000 0.255 83 P C 0.383 177.475 177.300 -0.347 0.000 1.248 83 P CA 0.213 63.076 63.100 -0.395 0.000 0.807 83 P CB -0.006 31.395 31.700 -0.499 0.000 1.150 84 F N 0.447 120.387 119.950 -0.018 0.000 2.389 84 F HA 0.243 4.768 4.527 -0.003 0.000 0.337 84 F C 2.011 177.834 175.800 0.038 0.000 1.112 84 F CA -0.481 57.533 58.000 0.024 0.000 1.192 84 F CB 0.910 39.921 39.000 0.019 0.000 1.185 84 F HN -0.191 nan 8.300 nan 0.000 0.552 85 S N -0.289 115.576 115.700 0.276 0.000 2.540 85 S HA 0.107 4.576 4.470 -0.001 0.000 0.222 85 S C -0.499 174.168 174.600 0.112 0.000 1.008 85 S CA -0.103 58.184 58.200 0.144 0.000 0.939 85 S CB -0.488 62.776 63.200 0.107 0.000 0.865 85 S HN 0.765 nan 8.310 nan 0.000 0.499 86 D N -0.367 120.122 120.400 0.148 0.000 2.559 86 D HA 0.535 5.174 4.640 -0.001 0.000 0.250 86 D C -1.002 175.312 176.300 0.024 0.000 1.135 86 D CA -0.616 53.401 54.000 0.028 0.000 0.955 86 D CB 1.056 41.817 40.800 -0.064 0.000 1.442 86 D HN -0.086 nan 8.370 nan 0.000 0.471 87 S N -0.411 115.238 115.700 -0.086 0.000 2.565 87 S HA 0.357 4.826 4.470 -0.001 0.000 0.274 87 S C -1.102 173.346 174.600 -0.252 0.000 1.309 87 S CA -0.418 57.721 58.200 -0.102 0.000 1.043 87 S CB 0.052 63.182 63.200 -0.115 0.000 0.939 87 S HN 0.330 nan 8.310 nan 0.000 0.504 88 Y N 1.309 121.409 120.300 -0.333 0.000 2.364 88 Y HA 0.411 4.959 4.550 -0.003 0.000 0.340 88 Y C 0.492 176.248 175.900 -0.241 0.000 0.975 88 Y CA -0.812 57.073 58.100 -0.358 0.000 1.089 88 Y CB 1.184 39.357 38.460 -0.478 0.000 1.192 88 Y HN 0.483 nan 8.280 nan 0.000 0.454 89 R N 3.698 124.028 120.500 -0.282 0.000 2.265 89 R HA 0.323 4.662 4.340 -0.001 0.000 0.314 89 R C -0.939 175.338 176.300 -0.038 0.000 1.053 89 R CA -0.857 55.074 56.100 -0.282 0.000 0.931 89 R CB 0.552 30.416 30.300 -0.725 0.000 1.024 89 R HN 0.726 nan 8.270 nan 0.000 0.457 90 L N 6.342 127.597 121.223 0.054 0.000 2.499 90 L HA 0.080 4.419 4.340 -0.001 0.000 0.273 90 L C -0.086 176.794 176.870 0.017 0.000 1.195 90 L CA 0.777 55.498 54.840 -0.198 0.000 0.882 90 L CB 0.390 42.151 42.059 -0.497 0.000 1.133 90 L HN 0.819 nan 8.230 nan 0.000 0.483 91 F N 1.715 121.612 119.950 -0.089 0.000 2.819 91 F HA 0.447 4.973 4.527 -0.002 0.000 0.325 91 F C 0.173 176.111 175.800 0.230 0.000 1.041 91 F CA -0.115 57.992 58.000 0.178 0.000 1.184 91 F CB -0.160 39.039 39.000 0.332 0.000 1.019 91 F HN 0.550 nan 8.300 nan 0.000 0.590 92 Q N 0.744 120.320 119.800 -0.374 0.000 2.721 92 Q HA 0.386 4.725 4.340 -0.001 0.000 0.282 92 Q C -2.157 173.712 176.000 -0.220 0.000 0.932 92 Q CA -0.824 54.889 55.803 -0.149 0.000 0.816 92 Q CB 2.452 31.003 28.738 -0.312 0.000 1.506 92 Q HN 0.290 nan 8.270 nan 0.000 0.399 93 F N 1.077 120.958 119.950 -0.115 0.000 2.588 93 F HA 0.825 5.351 4.527 -0.001 0.000 0.310 93 F C -1.036 174.592 175.800 -0.286 0.000 1.082 93 F CA -0.534 57.292 58.000 -0.291 0.000 0.929 93 F CB 1.655 40.521 39.000 -0.224 0.000 1.254 93 F HN 0.692 nan 8.300 nan 0.000 0.455 94 H N 0.148 119.054 119.070 -0.274 0.000 2.933 94 H HA 0.616 5.171 4.556 -0.001 0.000 0.310 94 H C -2.241 172.739 175.328 -0.580 0.000 1.351 94 H CA -1.086 54.672 56.048 -0.483 0.000 1.137 94 H CB 1.855 31.416 29.762 -0.334 0.000 1.853 94 H HN 0.692 nan 8.280 nan 0.000 0.539 95 F N -0.313 119.494 119.950 -0.238 0.000 2.631 95 F HA 0.505 5.032 4.527 -0.001 0.000 0.328 95 F C 0.131 175.759 175.800 -0.288 0.000 1.067 95 F CA -0.670 57.259 58.000 -0.118 0.000 0.969 95 F CB 2.046 40.984 39.000 -0.104 0.000 1.332 95 F HN 0.413 nan 8.300 nan 0.000 0.490 96 H N -0.298 118.911 119.070 0.231 0.000 2.717 96 H HA 0.368 4.923 4.556 -0.002 0.000 0.366 96 H C -1.573 173.932 175.328 0.294 0.000 1.132 96 H CA -0.934 55.115 56.048 0.001 0.000 1.180 96 H CB 2.357 32.108 29.762 -0.019 0.000 1.678 96 H HN 0.787 nan 8.280 nan 0.000 0.537 97 W N 1.206 122.649 121.300 0.237 0.000 3.018 97 W HA 0.691 5.350 4.660 -0.002 0.000 0.352 97 W C -0.927 175.719 176.519 0.211 0.000 1.230 97 W CA -1.272 56.223 57.345 0.251 0.000 1.162 97 W CB 0.545 30.199 29.460 0.323 0.000 1.483 97 W HN 0.725 nan 8.180 nan 0.000 0.584 98 G N -0.325 108.745 108.800 0.450 0.000 2.932 98 G HA2 0.420 4.379 3.960 -0.001 0.000 0.283 98 G HA3 0.420 4.379 3.960 -0.001 0.000 0.283 98 G C 0.358 175.491 174.900 0.389 0.000 1.336 98 G CA -0.364 44.931 45.100 0.325 0.000 1.056 98 G HN 1.020 nan 8.290 nan 0.000 0.522 99 S N -1.524 114.315 115.700 0.231 0.000 2.428 99 S HA 0.009 4.479 4.470 -0.001 0.000 0.230 99 S C 1.287 175.981 174.600 0.157 0.000 1.014 99 S CA 1.424 59.737 58.200 0.189 0.000 0.957 99 S CB -0.548 62.677 63.200 0.041 0.000 0.784 99 S HN 1.107 nan 8.310 nan 0.000 0.499 100 T N -0.630 114.015 114.554 0.150 0.000 2.925 100 T HA 0.479 4.828 4.350 -0.001 0.000 0.285 100 T C 0.367 175.155 174.700 0.148 0.000 1.021 100 T CA -0.936 61.244 62.100 0.133 0.000 1.042 100 T CB 1.197 70.146 68.868 0.134 0.000 1.037 100 T HN -0.006 nan 8.240 nan 0.000 0.481 101 N N 0.960 119.717 118.700 0.094 0.000 2.515 101 N HA -0.027 4.712 4.740 -0.001 0.000 0.185 101 N C 1.096 176.629 175.510 0.039 0.000 1.109 101 N CA 0.445 53.535 53.050 0.067 0.000 0.903 101 N CB 0.113 38.612 38.487 0.020 0.000 0.969 101 N HN 0.748 nan 8.380 nan 0.000 0.450 102 E N -0.778 119.426 120.200 0.006 0.000 2.490 102 E HA 0.078 4.427 4.350 -0.001 0.000 0.209 102 E C -0.285 176.089 176.600 -0.378 0.000 0.971 102 E CA 0.145 56.435 56.400 -0.183 0.000 0.988 102 E CB -0.190 29.346 29.700 -0.273 0.000 1.029 102 E HN 0.361 nan 8.360 nan 0.000 0.496 103 H N -0.477 118.651 119.070 0.096 0.000 2.854 103 H HA 0.581 5.136 4.556 -0.001 0.000 0.275 103 H C 0.348 175.759 175.328 0.138 0.000 1.198 103 H CA -0.145 55.965 56.048 0.103 0.000 1.489 103 H CB 1.579 31.379 29.762 0.062 0.000 1.519 103 H HN 0.169 nan 8.280 nan 0.000 0.503 104 G N 1.257 110.212 108.800 0.258 0.000 4.250 104 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.242 104 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.242 104 G C 0.175 175.231 174.900 0.261 0.000 1.075 104 G CA 0.020 45.280 45.100 0.268 0.000 0.846 104 G HN 0.546 nan 8.290 nan 0.000 0.445 105 S N -0.461 115.393 115.700 0.257 0.000 2.624 105 S HA 0.426 4.895 4.470 -0.001 0.000 0.263 105 S C 0.742 175.435 174.600 0.153 0.000 1.287 105 S CA -0.084 58.258 58.200 0.236 0.000 0.990 105 S CB 2.014 65.373 63.200 0.266 0.000 0.950 105 S HN 0.171 nan 8.310 nan 0.000 0.561 106 E N 0.227 120.488 120.200 0.102 0.000 2.065 106 E HA 0.056 4.405 4.350 -0.001 0.000 0.191 106 E C -0.082 176.453 176.600 -0.108 0.000 0.960 106 E CA 0.439 56.823 56.400 -0.027 0.000 0.824 106 E CB -0.202 29.434 29.700 -0.107 0.000 0.793 106 E HN 0.745 nan 8.360 nan 0.000 0.459 107 H N 0.580 119.638 119.070 -0.020 0.000 2.615 107 H HA 0.152 4.708 4.556 -0.001 0.000 0.363 107 H C 0.123 175.451 175.328 -0.001 0.000 1.148 107 H CA 0.417 56.426 56.048 -0.065 0.000 1.401 107 H CB 1.022 30.734 29.762 -0.084 0.000 1.461 107 H HN 0.034 nan 8.280 nan 0.000 0.588 108 T N -0.978 113.630 114.554 0.090 0.000 2.916 108 T HA 0.662 5.011 4.350 -0.001 0.000 0.292 108 T C -0.973 173.755 174.700 0.046 0.000 1.055 108 T CA -0.966 61.202 62.100 0.113 0.000 1.009 108 T CB 1.189 70.104 68.868 0.079 0.000 1.118 108 T HN 0.283 nan 8.240 nan 0.000 0.497 109 V N 2.220 122.201 119.914 0.111 0.000 2.483 109 V HA 0.394 4.513 4.120 -0.001 0.000 0.297 109 V C -0.504 175.611 176.094 0.035 0.000 1.027 109 V CA -0.724 61.580 62.300 0.006 0.000 0.855 109 V CB 1.122 33.000 31.823 0.091 0.000 0.995 109 V HN 1.125 nan 8.190 nan 0.000 0.424 110 D N 4.130 124.501 120.400 -0.049 0.000 2.708 110 D HA -0.202 4.438 4.640 -0.001 0.000 0.236 110 D C 1.401 177.704 176.300 0.006 0.000 1.146 110 D CA 1.754 55.742 54.000 -0.021 0.000 0.662 110 D CB -0.990 39.816 40.800 0.009 0.000 1.059 110 D HN 1.476 nan 8.370 nan 0.000 0.428 111 G N -1.914 106.887 108.800 0.002 0.000 2.189 111 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.267 111 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.267 111 G C 0.453 175.386 174.900 0.054 0.000 0.975 111 G CA 0.373 45.482 45.100 0.014 0.000 0.644 111 G HN 0.614 nan 8.290 nan 0.000 0.537 112 V N 0.957 120.925 119.914 0.090 0.000 2.408 112 V HA 0.435 4.555 4.120 -0.001 0.000 0.267 112 V C 0.662 176.886 176.094 0.218 0.000 1.047 112 V CA -0.175 62.191 62.300 0.110 0.000 0.937 112 V CB 1.424 33.287 31.823 0.066 0.000 0.999 112 V HN 0.379 nan 8.190 nan 0.000 0.472 113 K N 4.671 125.198 120.400 0.212 0.000 2.201 113 K HA 0.446 4.765 4.320 -0.001 0.000 0.278 113 K C -0.863 175.869 176.600 0.220 0.000 1.027 113 K CA -0.333 56.129 56.287 0.293 0.000 0.909 113 K CB 0.677 33.370 32.500 0.322 0.000 1.062 113 K HN 0.563 nan 8.250 nan 0.000 0.465 114 Y N 0.897 121.252 120.300 0.092 0.000 2.408 114 Y HA 0.077 4.626 4.550 -0.001 0.000 0.324 114 Y C 1.696 177.637 175.900 0.069 0.000 1.302 114 Y CA -0.414 57.727 58.100 0.068 0.000 1.384 114 Y CB 1.520 40.050 38.460 0.116 0.000 1.367 114 Y HN 0.683 nan 8.280 nan 0.000 0.525 115 S N 0.165 116.001 115.700 0.226 0.000 2.387 115 S HA 0.150 4.619 4.470 -0.001 0.000 0.226 115 S C 0.291 175.061 174.600 0.282 0.000 1.026 115 S CA 0.925 59.234 58.200 0.181 0.000 0.972 115 S CB -0.089 63.190 63.200 0.131 0.000 0.814 115 S HN 0.658 nan 8.310 nan 0.000 0.477 116 A N 0.277 123.299 122.820 0.337 0.000 2.564 116 A HA 0.746 5.066 4.320 -0.001 0.000 0.291 116 A C -1.555 176.255 177.584 0.377 0.000 1.102 116 A CA -0.693 51.593 52.037 0.416 0.000 0.660 116 A CB 1.202 20.505 19.000 0.503 0.000 1.283 116 A HN 0.129 nan 8.150 nan 0.000 0.430 117 E N -0.202 120.238 120.200 0.400 0.000 2.290 117 E HA 0.522 4.871 4.350 -0.001 0.000 0.274 117 E C -1.954 174.784 176.600 0.230 0.000 0.889 117 E CA -0.638 55.927 56.400 0.275 0.000 0.760 117 E CB 1.825 31.625 29.700 0.167 0.000 1.206 117 E HN 0.765 nan 8.360 nan 0.000 0.419 118 L N 4.620 125.944 121.223 0.169 0.000 2.275 118 L HA 0.431 4.770 4.340 -0.001 0.000 0.288 118 L C -1.480 175.372 176.870 -0.029 0.000 1.046 118 L CA 0.002 54.803 54.840 -0.066 0.000 0.805 118 L CB 0.847 42.904 42.059 -0.002 0.000 1.193 118 L HN 0.627 nan 8.230 nan 0.000 0.426 119 H N 3.937 122.885 119.070 -0.202 0.000 2.539 119 H HA 0.578 5.134 4.556 -0.001 0.000 0.332 119 H C -1.073 174.041 175.328 -0.356 0.000 1.031 119 H CA -1.175 54.746 56.048 -0.212 0.000 1.206 119 H CB 1.812 31.405 29.762 -0.281 0.000 1.446 119 H HN 0.438 nan 8.280 nan 0.000 0.496 120 V N 2.977 122.828 119.914 -0.105 0.000 2.334 120 V HA 0.541 4.660 4.120 -0.001 0.000 0.281 120 V C -0.019 175.863 176.094 -0.353 0.000 1.016 120 V CA -0.633 61.531 62.300 -0.226 0.000 0.832 120 V CB 0.926 32.671 31.823 -0.130 0.000 0.999 120 V HN 0.855 nan 8.190 nan 0.000 0.439 121 A N 4.263 126.702 122.820 -0.636 0.000 2.337 121 A HA 0.944 5.263 4.320 -0.001 0.000 0.329 121 A C -0.894 176.186 177.584 -0.840 0.000 1.146 121 A CA -0.469 51.193 52.037 -0.625 0.000 0.800 121 A CB 0.917 19.470 19.000 -0.745 0.000 1.220 121 A HN 0.964 nan 8.150 nan 0.000 0.472 122 H N 0.409 119.473 119.070 -0.010 0.000 2.895 122 H HA 0.690 5.246 4.556 -0.000 0.000 0.373 122 H C -0.862 174.792 175.328 0.544 0.000 1.174 122 H CA -0.660 55.546 56.048 0.264 0.000 1.144 122 H CB 1.166 30.962 29.762 0.057 0.000 1.793 122 H HN 0.888 nan 8.280 nan 0.000 0.551 123 W N 0.516 122.085 121.300 0.449 0.000 2.799 123 W HA 0.439 5.099 4.660 0.000 0.000 0.349 123 W C -0.786 175.702 176.519 -0.052 0.000 1.100 123 W CA -0.884 56.572 57.345 0.185 0.000 1.174 123 W CB 1.152 30.561 29.460 -0.084 0.000 1.427 123 W HN 0.462 nan 8.180 nan 0.000 0.547 124 N N 2.077 120.733 118.700 -0.074 0.000 2.549 124 N HA -0.043 4.697 4.740 -0.001 0.000 0.267 124 N C 1.114 176.533 175.510 -0.153 0.000 1.182 124 N CA 0.448 53.139 53.050 -0.597 0.000 1.019 124 N CB 0.792 39.070 38.487 -0.349 0.000 1.380 124 N HN 0.529 nan 8.380 nan 0.000 0.505 125 S N 2.544 117.922 115.700 -0.536 0.000 2.402 125 S HA -0.090 4.379 4.470 -0.001 0.000 0.229 125 S C 1.757 176.242 174.600 -0.191 0.000 1.021 125 S CA 1.258 59.156 58.200 -0.503 0.000 0.974 125 S CB 0.052 62.797 63.200 -0.757 0.000 0.800 125 S HN 0.591 nan 8.310 nan 0.000 0.484 126 A N 1.508 124.178 122.820 -0.250 0.000 1.854 126 A HA 0.049 4.369 4.320 -0.001 0.000 0.214 126 A C 2.251 179.738 177.584 -0.161 0.000 1.192 126 A CA 1.174 53.104 52.037 -0.179 0.000 0.611 126 A CB -0.439 18.448 19.000 -0.189 0.000 0.832 126 A HN 0.496 nan 8.150 nan 0.000 0.442 127 K N -1.896 118.380 120.400 -0.205 0.000 2.305 127 K HA 0.093 4.412 4.320 -0.001 0.000 0.199 127 K C -0.538 175.692 176.600 -0.617 0.000 1.047 127 K CA 0.516 56.554 56.287 -0.416 0.000 0.976 127 K CB 0.028 32.235 32.500 -0.489 0.000 0.765 127 K HN 0.604 nan 8.250 nan 0.000 0.474 128 Y N -1.218 119.095 120.300 0.021 0.000 2.605 128 Y HA 0.035 4.584 4.550 -0.001 0.000 0.343 128 Y C 1.420 177.419 175.900 0.165 0.000 1.036 128 Y CA -0.814 57.327 58.100 0.069 0.000 1.065 128 Y CB 1.612 40.109 38.460 0.062 0.000 1.288 128 Y HN -0.147 nan 8.280 nan 0.000 0.481 129 S N -0.628 115.225 115.700 0.254 0.000 2.439 129 S HA 0.103 4.572 4.470 -0.001 0.000 0.224 129 S C 0.464 175.119 174.600 0.092 0.000 1.029 129 S CA 0.643 58.953 58.200 0.183 0.000 0.946 129 S CB -0.192 63.051 63.200 0.072 0.000 0.797 129 S HN 0.615 nan 8.310 nan 0.000 0.504 130 S N 0.020 115.603 115.700 -0.195 0.000 2.595 130 S HA 0.605 5.074 4.470 -0.001 0.000 0.281 130 S C 0.313 174.217 174.600 -1.160 0.000 1.117 130 S CA -0.612 57.188 58.200 -0.666 0.000 0.873 130 S CB 1.396 64.382 63.200 -0.355 0.000 1.108 130 S HN 0.240 nan 8.310 nan 0.000 0.477 131 L N 2.235 122.464 121.223 -1.657 0.000 2.079 131 L HA 0.113 4.452 4.340 -0.001 0.000 0.210 131 L C 2.559 178.969 176.870 -0.766 0.000 1.081 131 L CA 2.691 56.613 54.840 -1.531 0.000 0.752 131 L CB -1.364 39.785 42.059 -1.518 0.000 0.896 131 L HN 0.969 nan 8.230 nan 0.000 0.433 132 A N -0.508 121.976 122.820 -0.560 0.000 1.873 132 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 132 A C 2.202 179.599 177.584 -0.312 0.000 1.193 132 A CA 2.179 54.014 52.037 -0.336 0.000 0.629 132 A CB -0.830 18.025 19.000 -0.241 0.000 0.826 132 A HN 0.577 nan 8.150 nan 0.000 0.447 133 E N -0.567 119.442 120.200 -0.318 0.000 2.072 133 E HA 0.031 4.381 4.350 -0.001 0.000 0.191 133 E C 2.223 178.572 176.600 -0.418 0.000 0.985 133 E CA 1.241 57.486 56.400 -0.259 0.000 0.801 133 E CB -0.330 29.297 29.700 -0.122 0.000 0.750 133 E HN 0.582 nan 8.360 nan 0.000 0.452 134 A N 0.668 123.167 122.820 -0.534 0.000 2.014 134 A HA 0.020 4.339 4.320 -0.001 0.000 0.218 134 A C 2.274 179.540 177.584 -0.530 0.000 1.163 134 A CA 1.307 52.874 52.037 -0.783 0.000 0.652 134 A CB -0.562 18.216 19.000 -0.369 0.000 0.808 134 A HN 0.278 nan 8.150 nan 0.000 0.449 135 A N 0.399 122.979 122.820 -0.401 0.000 2.024 135 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 135 A C 2.283 179.656 177.584 -0.352 0.000 1.164 135 A CA 2.136 54.021 52.037 -0.254 0.000 0.643 135 A CB -0.629 18.280 19.000 -0.153 0.000 0.806 135 A HN 0.999 nan 8.150 nan 0.000 0.451 136 S N -1.520 113.830 115.700 -0.584 0.000 2.540 136 S HA 0.202 4.671 4.470 -0.001 0.000 0.218 136 S C 0.495 174.856 174.600 -0.398 0.000 0.977 136 S CA -0.465 57.276 58.200 -0.766 0.000 0.918 136 S CB 0.202 62.853 63.200 -0.915 0.000 0.806 136 S HN 0.299 nan 8.310 nan 0.000 0.496 137 K N 1.393 121.580 120.400 -0.355 0.000 2.098 137 K HA 0.610 4.929 4.320 -0.001 0.000 0.261 137 K C 1.251 177.803 176.600 -0.079 0.000 0.987 137 K CA 0.136 56.304 56.287 -0.198 0.000 0.916 137 K CB 0.977 33.290 32.500 -0.313 0.000 1.039 137 K HN 0.115 nan 8.250 nan 0.000 0.455 138 A N 1.761 124.591 122.820 0.017 0.000 1.940 138 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 138 A C 1.134 178.780 177.584 0.103 0.000 1.176 138 A CA 2.136 54.209 52.037 0.061 0.000 0.631 138 A CB -0.379 18.668 19.000 0.078 0.000 0.814 138 A HN 0.801 nan 8.150 nan 0.000 0.446 139 D N -1.182 119.313 120.400 0.159 0.000 2.342 139 D HA 0.175 4.814 4.640 -0.001 0.000 0.221 139 D C 1.416 177.883 176.300 0.277 0.000 1.101 139 D CA 0.658 54.809 54.000 0.251 0.000 0.837 139 D CB -0.816 40.156 40.800 0.287 0.000 0.938 139 D HN 0.243 nan 8.370 nan 0.000 0.508 140 G N 0.831 109.689 108.800 0.095 0.000 2.480 140 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.216 140 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.216 140 G C 0.762 175.780 174.900 0.196 0.000 1.200 140 G CA 0.488 45.569 45.100 -0.032 0.000 0.782 140 G HN 0.314 nan 8.290 nan 0.000 0.554 141 L N -0.063 121.270 121.223 0.184 0.000 2.334 141 L HA 0.726 5.065 4.340 -0.001 0.000 0.273 141 L C -0.357 176.495 176.870 -0.029 0.000 1.013 141 L CA -1.024 53.933 54.840 0.195 0.000 0.816 141 L CB 2.351 44.473 42.059 0.106 0.000 1.278 141 L HN 0.155 nan 8.230 nan 0.000 0.431 142 A N 2.415 125.152 122.820 -0.137 0.000 2.335 142 A HA 0.778 5.097 4.320 -0.001 0.000 0.304 142 A C -1.034 176.422 177.584 -0.212 0.000 1.118 142 A CA -0.461 51.313 52.037 -0.437 0.000 0.757 142 A CB 1.536 19.851 19.000 -1.141 0.000 1.188 142 A HN 0.372 nan 8.150 nan 0.000 0.460 143 V N 3.855 123.516 119.914 -0.422 0.000 2.531 143 V HA 0.404 4.524 4.120 -0.001 0.000 0.301 143 V C -0.322 175.625 176.094 -0.245 0.000 1.034 143 V CA -0.302 61.731 62.300 -0.446 0.000 0.865 143 V CB 1.636 32.871 31.823 -0.979 0.000 0.995 143 V HN 0.787 nan 8.190 nan 0.000 0.424 144 I N 3.802 124.361 120.570 -0.019 0.000 2.325 144 I HA 0.544 4.714 4.170 -0.001 0.000 0.291 144 I C 0.916 177.161 176.117 0.214 0.000 1.019 144 I CA 0.121 61.474 61.300 0.089 0.000 1.302 144 I CB 1.340 39.395 38.000 0.092 0.000 1.401 144 I HN 0.748 nan 8.210 nan 0.000 0.485 145 G N 5.888 114.889 108.800 0.335 0.000 2.368 145 G HA2 0.580 4.539 3.960 -0.001 0.000 0.320 145 G HA3 0.580 4.539 3.960 -0.001 0.000 0.320 145 G C -0.909 174.138 174.900 0.246 0.000 1.158 145 G CA -0.293 45.074 45.100 0.446 0.000 0.912 145 G HN 0.354 nan 8.290 nan 0.000 0.456 146 V N 3.974 124.018 119.914 0.216 0.000 2.444 146 V HA 0.344 4.463 4.120 -0.001 0.000 0.294 146 V C 0.205 176.384 176.094 0.141 0.000 1.022 146 V CA -0.667 61.720 62.300 0.145 0.000 0.850 146 V CB 1.478 33.376 31.823 0.125 0.000 0.992 146 V HN 0.628 nan 8.190 nan 0.000 0.426 147 L N 5.604 126.862 121.223 0.058 0.000 2.380 147 L HA 0.480 4.819 4.340 -0.001 0.000 0.273 147 L C -0.027 176.914 176.870 0.117 0.000 1.138 147 L CA 0.178 55.002 54.840 -0.027 0.000 0.832 147 L CB 0.741 42.509 42.059 -0.486 0.000 1.124 147 L HN 0.510 nan 8.230 nan 0.000 0.454 148 M N 4.003 123.745 119.600 0.237 0.000 2.227 148 M HA 0.403 4.882 4.480 -0.001 0.000 0.335 148 M C -0.757 175.745 176.300 0.338 0.000 1.053 148 M CA -0.479 54.992 55.300 0.285 0.000 0.973 148 M CB 1.861 34.650 32.600 0.315 0.000 1.623 148 M HN 0.404 nan 8.290 nan 0.000 0.434 149 K N 2.424 122.992 120.400 0.280 0.000 2.307 149 K HA 0.433 4.752 4.320 -0.001 0.000 0.263 149 K C -0.869 175.795 176.600 0.106 0.000 0.973 149 K CA -0.694 55.716 56.287 0.206 0.000 0.846 149 K CB 2.738 35.352 32.500 0.190 0.000 1.100 149 K HN 0.507 nan 8.250 nan 0.000 0.438 150 V N 2.950 122.899 119.914 0.058 0.000 2.655 150 V HA 0.364 4.483 4.120 -0.001 0.000 0.300 150 V C 0.526 176.627 176.094 0.012 0.000 1.044 150 V CA 1.448 63.762 62.300 0.024 0.000 1.095 150 V CB 0.430 32.255 31.823 0.003 0.000 0.952 150 V HN 1.067 nan 8.190 nan 0.000 0.485 151 G N 5.487 114.292 108.800 0.008 0.000 2.623 151 G HA2 0.162 4.121 3.960 -0.001 0.000 0.085 151 G HA3 0.162 4.121 3.960 -0.001 0.000 0.085 151 G C -0.624 174.276 174.900 0.001 0.000 1.116 151 G CA -0.578 44.526 45.100 0.006 0.000 1.200 151 G HN 0.573 nan 8.290 nan 0.000 0.556 152 E N 1.142 121.347 120.200 0.009 0.000 2.413 152 E HA 0.460 4.809 4.350 -0.001 0.000 0.263 152 E C 0.803 177.405 176.600 0.004 0.000 1.015 152 E CA 0.368 56.772 56.400 0.006 0.000 0.916 152 E CB 1.174 30.882 29.700 0.013 0.000 0.947 152 E HN 0.780 nan 8.360 nan 0.000 0.440 153 A N 3.574 126.390 122.820 -0.007 0.000 2.483 153 A HA -0.022 4.297 4.320 -0.001 0.000 0.238 153 A C 0.516 178.105 177.584 0.008 0.000 1.070 153 A CA -0.164 51.864 52.037 -0.015 0.000 0.770 153 A CB 0.064 19.049 19.000 -0.025 0.000 1.008 153 A HN 0.482 nan 8.150 nan 0.000 0.497 154 N N 2.456 121.165 118.700 0.015 0.000 2.485 154 N HA 0.291 5.030 4.740 -0.001 0.000 0.243 154 N C -1.795 173.747 175.510 0.053 0.000 0.987 154 N CA -2.251 50.828 53.050 0.048 0.000 0.940 154 N CB 1.432 39.966 38.487 0.078 0.000 1.122 154 N HN 0.306 nan 8.380 nan 0.000 0.509 155 P HA -0.054 nan 4.420 nan 0.000 0.229 155 P C 0.355 177.717 177.300 0.103 0.000 1.160 155 P CA 0.876 64.013 63.100 0.062 0.000 0.777 155 P CB 0.491 32.221 31.700 0.049 0.000 0.814 156 K N -0.209 120.266 120.400 0.126 0.000 2.442 156 K HA 0.043 4.362 4.320 -0.001 0.000 0.198 156 K C 1.834 178.596 176.600 0.271 0.000 1.042 156 K CA 0.613 57.013 56.287 0.188 0.000 0.958 156 K CB -0.339 32.261 32.500 0.167 0.000 0.766 156 K HN 0.244 nan 8.250 nan 0.000 0.474 157 L N 0.220 121.571 121.223 0.213 0.000 2.509 157 L HA -0.013 4.326 4.340 -0.001 0.000 0.222 157 L C 2.255 179.228 176.870 0.172 0.000 1.123 157 L CA 0.056 55.034 54.840 0.230 0.000 0.856 157 L CB -0.070 42.071 42.059 0.137 0.000 0.985 157 L HN 0.070 nan 8.230 nan 0.000 0.456 158 Q N 1.361 121.244 119.800 0.137 0.000 2.077 158 Q HA -0.246 4.093 4.340 -0.001 0.000 0.206 158 Q C 2.049 178.114 176.000 0.109 0.000 0.989 158 Q CA 1.907 57.765 55.803 0.091 0.000 0.853 158 Q CB -0.031 28.753 28.738 0.077 0.000 0.907 158 Q HN 0.317 nan 8.270 nan 0.000 0.418 159 K N -1.062 119.439 120.400 0.168 0.000 2.097 159 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 159 K C 1.991 178.717 176.600 0.209 0.000 1.049 159 K CA 1.387 57.770 56.287 0.159 0.000 0.933 159 K CB -0.106 32.481 32.500 0.145 0.000 0.717 159 K HN 0.080 nan 8.250 nan 0.000 0.442 160 V N 1.830 121.853 119.914 0.182 0.000 2.358 160 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 160 V C 2.176 178.258 176.094 -0.020 0.000 1.047 160 V CA 1.547 63.900 62.300 0.090 0.000 1.035 160 V CB -0.430 31.538 31.823 0.242 0.000 0.658 160 V HN 0.266 nan 8.190 nan 0.000 0.452 161 L N -0.216 121.017 121.223 0.017 0.000 2.083 161 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 161 L C 2.334 179.161 176.870 -0.071 0.000 1.083 161 L CA 1.460 56.262 54.840 -0.062 0.000 0.752 161 L CB -0.813 41.199 42.059 -0.078 0.000 0.899 161 L HN 0.319 nan 8.230 nan 0.000 0.433 162 D N 0.487 120.875 120.400 -0.019 0.000 2.144 162 D HA -0.129 4.510 4.640 -0.001 0.000 0.200 162 D C 2.237 178.523 176.300 -0.024 0.000 0.978 162 D CA 1.433 55.424 54.000 -0.016 0.000 0.833 162 D CB 0.001 40.810 40.800 0.014 0.000 0.961 162 D HN 0.299 nan 8.370 nan 0.000 0.470 163 A N 0.606 123.423 122.820 -0.006 0.000 2.015 163 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 163 A C 2.265 179.778 177.584 -0.119 0.000 1.163 163 A CA 0.525 52.555 52.037 -0.011 0.000 0.646 163 A CB -0.618 18.448 19.000 0.110 0.000 0.806 163 A HN 0.216 nan 8.150 nan 0.000 0.448 164 L N -0.655 120.447 121.223 -0.201 0.000 2.265 164 L HA -0.206 4.133 4.340 -0.001 0.000 0.215 164 L C 2.546 179.325 176.870 -0.152 0.000 1.117 164 L CA 0.837 55.523 54.840 -0.257 0.000 0.782 164 L CB -0.582 41.291 42.059 -0.310 0.000 0.914 164 L HN 0.419 nan 8.230 nan 0.000 0.441 165 Q N 0.009 119.747 119.800 -0.104 0.000 2.224 165 Q HA -0.100 4.239 4.340 -0.001 0.000 0.203 165 Q C 2.193 178.156 176.000 -0.061 0.000 0.970 165 Q CA 1.500 57.260 55.803 -0.072 0.000 0.865 165 Q CB -0.033 28.673 28.738 -0.053 0.000 0.922 165 Q HN 0.547 nan 8.270 nan 0.000 0.445 166 A N 0.552 123.334 122.820 -0.062 0.000 2.238 166 A HA 0.115 4.435 4.320 -0.001 0.000 0.210 166 A C 1.372 178.922 177.584 -0.056 0.000 1.179 166 A CA 0.013 52.021 52.037 -0.048 0.000 0.827 166 A CB 0.005 18.986 19.000 -0.031 0.000 0.856 166 A HN 0.356 nan 8.150 nan 0.000 0.488 167 I N -4.221 116.301 120.570 -0.081 0.000 2.979 167 I HA 0.460 4.629 4.170 -0.001 0.000 0.337 167 I C 0.831 176.902 176.117 -0.078 0.000 1.453 167 I CA -0.458 60.794 61.300 -0.080 0.000 0.891 167 I CB 0.637 38.576 38.000 -0.102 0.000 1.887 167 I HN -0.080 nan 8.210 nan 0.000 0.546 168 K N 1.860 122.222 120.400 -0.062 0.000 2.097 168 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 168 K C 0.877 177.457 176.600 -0.035 0.000 1.049 168 K CA 2.056 58.314 56.287 -0.049 0.000 0.933 168 K CB -0.103 32.373 32.500 -0.040 0.000 0.717 168 K HN 0.729 nan 8.250 nan 0.000 0.442 169 T N -2.148 112.384 114.554 -0.036 0.000 2.950 169 T HA 0.317 4.666 4.350 -0.001 0.000 0.288 169 T C -0.593 174.081 174.700 -0.044 0.000 1.035 169 T CA -1.123 60.957 62.100 -0.032 0.000 1.028 169 T CB 1.457 70.309 68.868 -0.027 0.000 1.109 169 T HN 0.111 nan 8.240 nan 0.000 0.514 170 K N 0.184 120.555 120.400 -0.048 0.000 2.484 170 K HA 0.335 4.654 4.320 -0.001 0.000 0.280 170 K C 1.446 178.009 176.600 -0.062 0.000 1.013 170 K CA 1.365 57.611 56.287 -0.067 0.000 1.029 170 K CB -0.627 31.830 32.500 -0.071 0.000 0.902 170 K HN 1.132 nan 8.250 nan 0.000 0.481 171 G N 2.884 111.640 108.800 -0.073 0.000 2.199 171 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.254 171 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.254 171 G C -0.313 174.558 174.900 -0.048 0.000 0.982 171 G CA 0.014 45.079 45.100 -0.058 0.000 0.632 171 G HN 0.542 nan 8.290 nan 0.000 0.529 172 K N 0.901 121.271 120.400 -0.050 0.000 2.270 172 K HA 0.560 4.879 4.320 -0.001 0.000 0.276 172 K C 0.704 177.277 176.600 -0.045 0.000 1.023 172 K CA -0.032 56.229 56.287 -0.043 0.000 0.955 172 K CB 1.031 33.505 32.500 -0.043 0.000 0.975 172 K HN 0.527 nan 8.250 nan 0.000 0.471 173 R N 0.287 120.767 120.500 -0.033 0.000 2.837 173 R HA 0.753 5.093 4.340 -0.001 0.000 0.271 173 R C -1.051 175.239 176.300 -0.018 0.000 0.993 173 R CA -1.032 55.051 56.100 -0.027 0.000 0.931 173 R CB 2.138 32.428 30.300 -0.016 0.000 1.206 173 R HN 0.654 nan 8.270 nan 0.000 0.474 174 A N 2.106 124.921 122.820 -0.008 0.000 2.517 174 A HA 0.589 4.909 4.320 -0.001 0.000 0.297 174 A C -2.792 174.817 177.584 0.041 0.000 1.050 174 A CA -1.785 50.259 52.037 0.011 0.000 0.694 174 A CB 1.579 20.585 19.000 0.011 0.000 1.277 174 A HN 0.375 nan 8.150 nan 0.000 0.400 175 P HA 0.301 nan 4.420 nan 0.000 0.266 175 P C -0.984 176.385 177.300 0.116 0.000 1.195 175 P CA 0.616 63.748 63.100 0.053 0.000 0.768 175 P CB 0.092 31.805 31.700 0.023 0.000 0.838 176 F N 2.830 122.739 119.950 -0.069 0.000 3.034 176 F HA 0.354 4.880 4.527 -0.002 0.000 0.371 176 F C -0.349 175.409 175.800 -0.069 0.000 1.233 176 F CA -0.084 57.866 58.000 -0.084 0.000 1.134 176 F CB 0.777 39.696 39.000 -0.134 0.000 1.495 176 F HN 0.277 nan 8.300 nan 0.000 0.563 177 T N 0.531 114.911 114.554 -0.290 0.000 2.905 177 T HA 0.400 4.749 4.350 -0.001 0.000 0.283 177 T C -0.105 174.498 174.700 -0.162 0.000 1.031 177 T CA -0.783 61.223 62.100 -0.157 0.000 1.002 177 T CB 1.427 70.256 68.868 -0.065 0.000 1.200 177 T HN 0.437 nan 8.240 nan 0.000 0.560 178 N N -0.175 118.516 118.700 -0.014 0.000 2.705 178 N HA -0.162 4.577 4.740 -0.001 0.000 0.255 178 N C -1.196 174.391 175.510 0.128 0.000 1.008 178 N CA 0.706 53.785 53.050 0.049 0.000 0.742 178 N CB -1.539 36.952 38.487 0.008 0.000 0.906 178 N HN 0.698 nan 8.380 nan 0.000 0.541 179 F N 0.459 120.429 119.950 0.033 0.000 2.547 179 F HA 0.368 4.895 4.527 -0.001 0.000 0.316 179 F C -0.559 175.418 175.800 0.295 0.000 1.121 179 F CA -1.151 56.929 58.000 0.134 0.000 0.911 179 F CB 1.461 40.541 39.000 0.133 0.000 1.179 179 F HN -0.095 nan 8.300 nan 0.000 0.443 180 D N 7.794 127.990 120.400 -0.341 0.000 2.392 180 D HA 0.395 5.034 4.640 -0.001 0.000 0.228 180 D C -2.087 173.929 176.300 -0.473 0.000 1.074 180 D CA -2.709 51.192 54.000 -0.166 0.000 0.838 180 D CB 2.119 42.877 40.800 -0.070 0.000 1.067 180 D HN 0.191 nan 8.370 nan 0.000 0.511 181 P HA -0.092 nan 4.420 nan 0.000 0.226 181 P C 1.166 178.400 177.300 -0.109 0.000 1.153 181 P CA 0.617 63.580 63.100 -0.229 0.000 0.777 181 P CB 0.005 31.528 31.700 -0.296 0.000 0.794 182 S N -0.520 115.238 115.700 0.097 0.000 2.469 182 S HA -0.142 4.327 4.470 -0.001 0.000 0.238 182 S C 1.800 176.389 174.600 -0.018 0.000 0.998 182 S CA 1.696 59.958 58.200 0.103 0.000 0.957 182 S CB -2.004 61.232 63.200 0.060 0.000 0.764 182 S HN 0.348 nan 8.310 nan 0.000 0.514 183 T N 0.150 114.647 114.554 -0.095 0.000 3.035 183 T HA 0.176 4.526 4.350 -0.001 0.000 0.268 183 T C 1.542 176.236 174.700 -0.011 0.000 1.109 183 T CA 0.666 62.717 62.100 -0.082 0.000 1.119 183 T CB -0.621 68.152 68.868 -0.159 0.000 0.900 183 T HN 0.466 nan 8.240 nan 0.000 0.503 184 L N -0.002 121.217 121.223 -0.007 0.000 2.446 184 L HA 0.377 4.716 4.340 -0.001 0.000 0.219 184 L C 0.881 177.785 176.870 0.057 0.000 1.116 184 L CA -0.064 54.813 54.840 0.062 0.000 0.844 184 L CB -0.365 41.720 42.059 0.043 0.000 0.970 184 L HN 0.223 nan 8.230 nan 0.000 0.457 185 L N 0.578 121.818 121.223 0.029 0.000 2.452 185 L HA 0.213 4.552 4.340 -0.001 0.000 0.267 185 L C -1.848 175.040 176.870 0.030 0.000 1.188 185 L CA -1.940 52.919 54.840 0.032 0.000 0.821 185 L CB -0.418 41.654 42.059 0.021 0.000 1.102 185 L HN -0.152 nan 8.230 nan 0.000 0.470 186 P HA 0.060 nan 4.420 nan 0.000 0.274 186 P C 0.448 177.747 177.300 -0.002 0.000 1.260 186 P CA -0.389 62.723 63.100 0.019 0.000 0.793 186 P CB 0.670 32.378 31.700 0.013 0.000 1.048 187 S N -0.518 115.177 115.700 -0.009 0.000 2.356 187 S HA -0.055 4.414 4.470 -0.001 0.000 0.223 187 S C 0.864 175.443 174.600 -0.036 0.000 1.032 187 S CA 1.464 59.652 58.200 -0.020 0.000 1.005 187 S CB -0.561 62.627 63.200 -0.020 0.000 0.867 187 S HN 0.722 nan 8.310 nan 0.000 0.449 188 S N 0.400 116.069 115.700 -0.051 0.000 2.549 188 S HA 0.650 5.119 4.470 -0.001 0.000 0.297 188 S C -0.558 174.002 174.600 -0.066 0.000 1.115 188 S CA -0.769 57.386 58.200 -0.074 0.000 1.059 188 S CB 1.659 64.789 63.200 -0.116 0.000 1.046 188 S HN 0.112 nan 8.310 nan 0.000 0.506 189 L N 2.034 123.232 121.223 -0.042 0.000 3.154 189 L HA 0.428 4.767 4.340 -0.001 0.000 0.266 189 L C -0.019 176.915 176.870 0.107 0.000 1.300 189 L CA -0.050 54.800 54.840 0.017 0.000 1.028 189 L CB -0.427 41.639 42.059 0.012 0.000 1.412 189 L HN 0.736 nan 8.230 nan 0.000 0.564 190 D N 0.670 121.028 120.400 -0.070 0.000 2.399 190 D HA 0.320 4.960 4.640 -0.001 0.000 0.241 190 D C -0.228 176.029 176.300 -0.072 0.000 1.133 190 D CA 0.574 54.472 54.000 -0.169 0.000 0.890 190 D CB 1.098 41.538 40.800 -0.600 0.000 1.201 190 D HN 0.083 nan 8.370 nan 0.000 0.432 191 F N -1.067 118.838 119.950 -0.075 0.000 2.685 191 F HA 0.617 5.142 4.527 -0.003 0.000 0.315 191 F C -1.450 174.306 175.800 -0.073 0.000 1.126 191 F CA -1.340 56.598 58.000 -0.103 0.000 0.950 191 F CB 1.058 40.050 39.000 -0.013 0.000 1.360 191 F HN 0.160 nan 8.300 nan 0.000 0.469 192 W N 0.610 122.123 121.300 0.354 0.000 2.627 192 W HA 0.632 5.291 4.660 -0.001 0.000 0.339 192 W C -0.695 176.049 176.519 0.375 0.000 1.058 192 W CA -0.804 56.673 57.345 0.221 0.000 1.223 192 W CB 2.066 31.621 29.460 0.159 0.000 1.389 192 W HN 0.733 nan 8.180 nan 0.000 0.541 193 T N 2.368 117.247 114.554 0.542 0.000 2.916 193 T HA 0.676 5.025 4.350 -0.001 0.000 0.305 193 T C -1.729 173.219 174.700 0.414 0.000 1.119 193 T CA -0.229 62.127 62.100 0.427 0.000 1.008 193 T CB 1.444 70.503 68.868 0.318 0.000 1.129 193 T HN 0.329 nan 8.240 nan 0.000 0.480 194 Y N 1.781 122.223 120.300 0.237 0.000 2.624 194 Y HA 0.759 5.308 4.550 -0.001 0.000 0.334 194 Y C -3.281 172.768 175.900 0.249 0.000 1.155 194 Y CA -2.567 55.649 58.100 0.193 0.000 1.046 194 Y CB 0.712 39.261 38.460 0.148 0.000 1.316 194 Y HN 0.402 nan 8.280 nan 0.000 0.457 195 P HA 0.507 nan 4.420 nan 0.000 0.287 195 P C -0.440 176.976 177.300 0.192 0.000 1.281 195 P CA 0.456 63.615 63.100 0.099 0.000 0.781 195 P CB 1.873 33.657 31.700 0.139 0.000 0.903 196 G N 1.777 110.692 108.800 0.192 0.000 2.896 196 G HA2 0.644 4.603 3.960 -0.001 0.000 0.247 196 G HA3 0.644 4.603 3.960 -0.001 0.000 0.247 196 G C -0.904 174.196 174.900 0.332 0.000 1.187 196 G CA -0.307 45.020 45.100 0.378 0.000 0.837 196 G HN 0.653 nan 8.290 nan 0.000 0.559 197 S N -1.593 114.368 115.700 0.434 0.000 2.806 197 S HA 0.734 5.203 4.470 -0.001 0.000 0.306 197 S C -0.518 174.282 174.600 0.334 0.000 1.167 197 S CA -0.781 57.587 58.200 0.279 0.000 0.847 197 S CB 0.850 64.151 63.200 0.168 0.000 1.216 197 S HN 0.611 nan 8.310 nan 0.000 0.532 198 L N 1.403 122.696 121.223 0.116 0.000 2.452 198 L HA 0.302 4.641 4.340 -0.001 0.000 0.267 198 L C 1.609 178.478 176.870 -0.001 0.000 1.188 198 L CA -0.006 54.830 54.840 -0.007 0.000 0.821 198 L CB 0.821 42.746 42.059 -0.223 0.000 1.102 198 L HN 1.089 nan 8.230 nan 0.000 0.470 199 T N -2.813 111.756 114.554 0.026 0.000 3.122 199 T HA 0.152 4.501 4.350 -0.001 0.000 0.250 199 T C -0.002 174.782 174.700 0.139 0.000 1.067 199 T CA -0.115 62.066 62.100 0.135 0.000 0.966 199 T CB -0.453 68.545 68.868 0.217 0.000 1.002 199 T HN 0.808 nan 8.240 nan 0.000 0.542 200 H N -2.818 116.119 119.070 -0.222 0.000 3.017 200 H HA 0.657 5.213 4.556 -0.001 0.000 0.346 200 H C -3.501 171.069 175.328 -1.263 0.000 1.286 200 H CA -2.592 52.866 56.048 -0.984 0.000 1.120 200 H CB -0.147 29.129 29.762 -0.809 0.000 1.860 200 H HN -0.248 nan 8.280 nan 0.000 0.542 201 P HA -0.069 nan 4.420 nan 0.000 0.263 201 P C -1.733 174.885 177.300 -1.137 0.000 1.168 201 P CA -0.638 61.322 63.100 -1.898 0.000 0.759 201 P CB 0.304 30.272 31.700 -2.886 0.000 0.782 202 P HA -0.024 nan 4.420 nan 0.000 0.234 202 P C 0.506 177.227 177.300 -0.965 0.000 1.167 202 P CA 0.537 62.970 63.100 -1.112 0.000 0.763 202 P CB 0.019 30.950 31.700 -1.281 0.000 0.835 203 L N -4.177 116.579 121.223 -0.778 0.000 4.291 203 L HA -0.227 4.113 4.340 -0.001 0.000 0.413 203 L C -0.264 176.502 176.870 -0.173 0.000 1.162 203 L CA -0.117 54.470 54.840 -0.422 0.000 0.961 203 L CB -2.650 39.194 42.059 -0.358 0.000 2.095 203 L HN 0.015 nan 8.230 nan 0.000 0.838 204 Y N 1.072 121.286 120.300 -0.144 0.000 2.811 204 Y HA 0.021 4.571 4.550 -0.001 0.000 0.334 204 Y C 1.516 177.398 175.900 -0.031 0.000 1.247 204 Y CA -0.039 58.014 58.100 -0.078 0.000 1.526 204 Y CB 0.103 38.508 38.460 -0.092 0.000 1.284 204 Y HN 0.151 nan 8.280 nan 0.000 0.586 205 E N 1.109 121.412 120.200 0.173 0.000 2.201 205 E HA 0.146 4.495 4.350 -0.001 0.000 0.272 205 E C 0.143 176.797 176.600 0.089 0.000 1.228 205 E CA -0.006 56.469 56.400 0.126 0.000 1.305 205 E CB -0.044 29.727 29.700 0.117 0.000 1.381 205 E HN 0.591 nan 8.360 nan 0.000 0.475 206 S N -0.822 114.923 115.700 0.076 0.000 2.650 206 S HA 0.187 4.657 4.470 -0.001 0.000 0.240 206 S C 0.314 174.919 174.600 0.007 0.000 1.007 206 S CA -0.462 57.753 58.200 0.024 0.000 0.984 206 S CB 0.438 63.626 63.200 -0.020 0.000 0.910 206 S HN 0.055 nan 8.310 nan 0.000 0.509 207 V N 2.025 121.930 119.914 -0.016 0.000 2.513 207 V HA 0.514 4.634 4.120 -0.001 0.000 0.299 207 V C -0.221 175.752 176.094 -0.202 0.000 1.035 207 V CA -0.477 61.709 62.300 -0.190 0.000 0.889 207 V CB 1.715 33.288 31.823 -0.416 0.000 0.988 207 V HN 0.360 nan 8.190 nan 0.000 0.440 208 T N 3.921 118.333 114.554 -0.237 0.000 2.801 208 T HA 0.335 4.684 4.350 -0.001 0.000 0.306 208 T C -0.603 173.916 174.700 -0.302 0.000 1.020 208 T CA -0.121 61.899 62.100 -0.134 0.000 0.948 208 T CB 0.099 69.042 68.868 0.124 0.000 0.962 208 T HN 0.552 nan 8.240 nan 0.000 0.465 209 W N 3.547 124.674 121.300 -0.289 0.000 2.272 209 W HA 0.511 5.170 4.660 -0.001 0.000 0.318 209 W C -0.065 176.374 176.519 -0.133 0.000 1.255 209 W CA -0.962 56.214 57.345 -0.281 0.000 1.200 209 W CB 0.653 29.749 29.460 -0.607 0.000 1.170 209 W HN 0.323 nan 8.180 nan 0.000 0.549 210 I N 5.553 126.234 120.570 0.185 0.000 2.448 210 I HA 0.249 4.418 4.170 -0.001 0.000 0.281 210 I C -0.776 175.495 176.117 0.257 0.000 1.027 210 I CA -1.220 60.164 61.300 0.140 0.000 1.111 210 I CB 0.491 38.414 38.000 -0.130 0.000 1.236 210 I HN 0.196 nan 8.210 nan 0.000 0.452 211 I N 5.359 126.145 120.570 0.360 0.000 2.339 211 I HA 0.314 4.484 4.170 -0.001 0.000 0.290 211 I C 0.308 176.620 176.117 0.324 0.000 0.994 211 I CA -0.058 61.432 61.300 0.318 0.000 1.191 211 I CB 1.357 39.523 38.000 0.276 0.000 1.343 211 I HN 0.476 nan 8.210 nan 0.000 0.458 212 C N 5.761 125.178 119.300 0.195 0.000 2.637 212 C HA 0.068 4.527 4.460 -0.001 0.000 0.418 212 C C 2.176 177.157 174.990 -0.015 0.000 1.319 212 C CA -0.427 58.636 59.018 0.075 0.000 1.949 212 C CB 0.146 27.921 27.740 0.058 0.000 2.639 212 C HN 0.904 nan 8.230 nan 0.000 0.594 213 K N 1.771 121.989 120.400 -0.304 0.000 2.057 213 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 213 K C 0.774 177.297 176.600 -0.129 0.000 1.050 213 K CA 1.273 57.251 56.287 -0.516 0.000 0.935 213 K CB 0.077 32.083 32.500 -0.824 0.000 0.715 213 K HN 0.763 nan 8.250 nan 0.000 0.439 214 E N 1.485 121.620 120.200 -0.110 0.000 2.259 214 E HA 0.032 4.381 4.350 -0.001 0.000 0.281 214 E C -0.734 175.885 176.600 0.031 0.000 1.027 214 E CA -0.409 55.974 56.400 -0.028 0.000 0.838 214 E CB 1.179 30.851 29.700 -0.047 0.000 1.066 214 E HN 0.329 nan 8.360 nan 0.000 0.401 215 S N 3.792 119.541 115.700 0.081 0.000 2.730 215 S HA 0.624 5.093 4.470 -0.001 0.000 0.284 215 S C 0.107 174.775 174.600 0.114 0.000 1.153 215 S CA -0.867 57.399 58.200 0.109 0.000 0.995 215 S CB 0.825 64.143 63.200 0.196 0.000 1.058 215 S HN 0.518 nan 8.310 nan 0.000 0.552 216 I N -0.948 119.704 120.570 0.135 0.000 2.957 216 I HA 0.766 4.935 4.170 -0.001 0.000 0.310 216 I C -0.123 176.082 176.117 0.146 0.000 1.063 216 I CA -1.001 60.377 61.300 0.130 0.000 1.033 216 I CB 2.210 40.292 38.000 0.137 0.000 1.230 216 I HN 0.796 nan 8.210 nan 0.000 0.447 217 S N 2.960 118.731 115.700 0.118 0.000 2.713 217 S HA 0.840 5.310 4.470 -0.001 0.000 0.283 217 S C -0.534 174.124 174.600 0.097 0.000 1.161 217 S CA -0.586 57.675 58.200 0.103 0.000 0.999 217 S CB 1.953 65.194 63.200 0.069 0.000 1.039 217 S HN 0.983 nan 8.310 nan 0.000 0.548 218 V N 0.767 120.720 119.914 0.064 0.000 3.077 218 V HA 0.678 4.797 4.120 -0.001 0.000 0.299 218 V C -0.455 175.624 176.094 -0.024 0.000 1.276 218 V CA -0.063 62.245 62.300 0.012 0.000 0.993 218 V CB 2.110 33.940 31.823 0.011 0.000 1.076 218 V HN 1.453 nan 8.190 nan 0.000 0.434 219 S N 3.467 119.125 115.700 -0.070 0.000 2.722 219 S HA 0.486 4.956 4.470 -0.001 0.000 0.292 219 S C 1.090 175.630 174.600 -0.100 0.000 1.135 219 S CA 0.216 58.376 58.200 -0.068 0.000 1.003 219 S CB 1.604 64.766 63.200 -0.064 0.000 1.067 219 S HN 0.907 nan 8.310 nan 0.000 0.546 220 S N 0.878 116.532 115.700 -0.077 0.000 2.359 220 S HA -0.102 4.367 4.470 -0.001 0.000 0.224 220 S C 1.719 176.245 174.600 -0.124 0.000 1.035 220 S CA 1.336 59.486 58.200 -0.083 0.000 1.018 220 S CB -0.544 62.624 63.200 -0.053 0.000 0.876 220 S HN 0.750 nan 8.310 nan 0.000 0.448 221 E N 1.178 121.306 120.200 -0.120 0.000 2.274 221 E HA -0.047 4.303 4.350 -0.001 0.000 0.194 221 E C 2.129 178.598 176.600 -0.218 0.000 0.996 221 E CA 0.544 56.861 56.400 -0.139 0.000 0.840 221 E CB -0.218 29.421 29.700 -0.102 0.000 0.772 221 E HN 0.626 nan 8.360 nan 0.000 0.491 222 Q N 0.021 119.667 119.800 -0.256 0.000 2.083 222 Q HA -0.010 4.329 4.340 -0.001 0.000 0.198 222 Q C 2.363 177.949 176.000 -0.691 0.000 0.969 222 Q CA 0.778 56.336 55.803 -0.408 0.000 0.838 222 Q CB -0.002 28.532 28.738 -0.341 0.000 0.900 222 Q HN 0.263 nan 8.270 nan 0.000 0.436 223 L N 0.151 121.027 121.223 -0.578 0.000 2.156 223 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 223 L C 2.435 179.017 176.870 -0.481 0.000 1.095 223 L CA 0.646 55.101 54.840 -0.642 0.000 0.770 223 L CB -0.498 41.396 42.059 -0.275 0.000 0.914 223 L HN 0.186 nan 8.230 nan 0.000 0.439 224 A N -0.471 122.163 122.820 -0.311 0.000 2.019 224 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 224 A C 2.217 179.667 177.584 -0.224 0.000 1.164 224 A CA 1.329 53.247 52.037 -0.199 0.000 0.644 224 A CB -0.342 18.582 19.000 -0.127 0.000 0.805 224 A HN 0.459 nan 8.150 nan 0.000 0.449 225 Q N -1.461 118.153 119.800 -0.310 0.000 2.119 225 Q HA -0.132 4.207 4.340 -0.001 0.000 0.201 225 Q C 1.674 177.555 176.000 -0.199 0.000 0.972 225 Q CA 1.371 57.020 55.803 -0.256 0.000 0.847 225 Q CB -0.234 28.327 28.738 -0.294 0.000 0.903 225 Q HN 0.714 nan 8.270 nan 0.000 0.433 226 F N 0.451 120.109 119.950 -0.486 0.000 2.146 226 F HA -0.079 4.447 4.527 -0.002 0.000 0.298 226 F C 2.114 177.596 175.800 -0.531 0.000 1.096 226 F CA 1.009 58.565 58.000 -0.740 0.000 1.275 226 F CB -0.472 37.568 39.000 -1.600 0.000 1.008 226 F HN -0.026 nan 8.300 nan 0.000 0.480 227 R N -0.377 119.967 120.500 -0.260 0.000 2.280 227 R HA -0.014 4.325 4.340 -0.001 0.000 0.207 227 R C 1.895 178.231 176.300 0.060 0.000 1.043 227 R CA 0.788 56.907 56.100 0.031 0.000 1.006 227 R CB -0.403 29.925 30.300 0.047 0.000 0.885 227 R HN 0.157 nan 8.270 nan 0.000 0.467 228 S N 0.635 116.329 115.700 -0.011 0.000 2.496 228 S HA 0.102 4.571 4.470 -0.001 0.000 0.224 228 S C 0.794 175.401 174.600 0.011 0.000 0.996 228 S CA 0.092 58.289 58.200 -0.006 0.000 0.927 228 S CB 0.116 63.289 63.200 -0.045 0.000 0.774 228 S HN 0.150 nan 8.310 nan 0.000 0.524 229 L N 1.944 123.186 121.223 0.032 0.000 2.467 229 L HA 0.199 4.538 4.340 -0.001 0.000 0.270 229 L C -0.079 176.831 176.870 0.065 0.000 1.205 229 L CA 0.068 54.933 54.840 0.041 0.000 0.828 229 L CB 0.251 42.362 42.059 0.087 0.000 1.101 229 L HN 0.130 nan 8.230 nan 0.000 0.479 230 L N 1.466 122.708 121.223 0.033 0.000 2.317 230 L HA 0.236 4.575 4.340 -0.001 0.000 0.281 230 L C 0.988 177.867 176.870 0.015 0.000 1.024 230 L CA -0.120 54.736 54.840 0.027 0.000 0.810 230 L CB 1.836 43.899 42.059 0.007 0.000 1.240 230 L HN 0.715 nan 8.230 nan 0.000 0.427 231 S N 1.894 117.603 115.700 0.016 0.000 2.501 231 S HA 0.014 4.483 4.470 -0.001 0.000 0.220 231 S C 0.709 175.294 174.600 -0.026 0.000 0.997 231 S CA -0.319 57.875 58.200 -0.010 0.000 0.919 231 S CB -0.092 63.111 63.200 0.004 0.000 0.778 231 S HN 0.803 nan 8.310 nan 0.000 0.523 232 N N 1.547 120.238 118.700 -0.015 0.000 2.434 232 N HA 0.275 5.014 4.740 -0.001 0.000 0.266 232 N C 0.160 175.655 175.510 -0.025 0.000 1.223 232 N CA -0.244 52.794 53.050 -0.019 0.000 0.972 232 N CB 1.149 39.631 38.487 -0.009 0.000 1.207 232 N HN 0.141 nan 8.380 nan 0.000 0.525 233 V N -2.382 117.517 119.914 -0.026 0.000 2.904 233 V HA 0.269 4.388 4.120 -0.001 0.000 0.305 233 V C 0.581 176.663 176.094 -0.020 0.000 1.067 233 V CA -0.955 61.329 62.300 -0.026 0.000 1.044 233 V CB 0.412 32.219 31.823 -0.027 0.000 1.050 233 V HN 0.881 nan 8.190 nan 0.000 0.475 234 E N 2.021 122.209 120.200 -0.020 0.000 2.708 234 E HA 0.261 4.610 4.350 -0.001 0.000 0.260 234 E C 1.292 177.884 176.600 -0.013 0.000 0.937 234 E CA 1.350 57.740 56.400 -0.017 0.000 0.953 234 E CB -0.168 29.521 29.700 -0.017 0.000 0.915 234 E HN 1.606 nan 8.360 nan 0.000 0.487 235 G N 3.841 112.635 108.800 -0.011 0.000 2.317 235 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.227 235 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.227 235 G C 0.023 174.918 174.900 -0.007 0.000 1.042 235 G CA 0.195 45.290 45.100 -0.009 0.000 0.623 235 G HN 0.641 nan 8.290 nan 0.000 0.509 236 D N 1.646 122.041 120.400 -0.008 0.000 2.411 236 D HA 0.405 5.044 4.640 -0.001 0.000 0.251 236 D C 0.957 177.256 176.300 -0.003 0.000 1.201 236 D CA -0.121 53.876 54.000 -0.005 0.000 0.996 236 D CB 0.248 41.043 40.800 -0.007 0.000 1.101 236 D HN 0.567 nan 8.370 nan 0.000 0.504 237 N N -0.456 118.244 118.700 0.000 0.000 2.441 237 N HA 0.118 4.857 4.740 -0.001 0.000 0.251 237 N C -0.624 174.890 175.510 0.005 0.000 1.242 237 N CA -0.413 52.639 53.050 0.004 0.000 0.898 237 N CB 0.521 39.011 38.487 0.006 0.000 1.100 237 N HN 0.290 nan 8.380 nan 0.000 0.443 238 A N 1.324 124.149 122.820 0.008 0.000 2.454 238 A HA 0.386 4.705 4.320 -0.001 0.000 0.260 238 A C -0.208 177.388 177.584 0.020 0.000 1.106 238 A CA -0.498 51.546 52.037 0.012 0.000 0.780 238 A CB 0.076 19.083 19.000 0.012 0.000 1.044 238 A HN 0.530 nan 8.150 nan 0.000 0.498 239 V N 6.373 126.302 119.914 0.024 0.000 2.445 239 V HA 0.274 4.393 4.120 -0.001 0.000 0.283 239 V C -2.523 173.601 176.094 0.049 0.000 1.014 239 V CA -1.323 60.999 62.300 0.035 0.000 0.852 239 V CB 1.587 33.427 31.823 0.027 0.000 1.021 239 V HN 0.791 nan 8.190 nan 0.000 0.435 240 P HA 0.230 nan 4.420 nan 0.000 0.271 240 P C -0.004 177.375 177.300 0.131 0.000 1.218 240 P CA -0.276 62.881 63.100 0.094 0.000 0.780 240 P CB 0.601 32.358 31.700 0.096 0.000 0.901 241 M N 2.977 122.686 119.600 0.181 0.000 3.436 241 M HA 0.006 4.486 4.480 -0.001 0.000 0.240 241 M C 1.441 177.986 176.300 0.409 0.000 1.469 241 M CA 0.218 55.672 55.300 0.256 0.000 1.622 241 M CB -0.477 32.332 32.600 0.348 0.000 1.098 241 M HN 0.445 nan 8.290 nan 0.000 0.568 242 Q N 2.105 122.081 119.800 0.294 0.000 2.119 242 Q HA -0.123 4.217 4.340 -0.001 0.000 0.201 242 Q C -0.476 175.841 176.000 0.528 0.000 0.972 242 Q CA 1.600 57.646 55.803 0.405 0.000 0.847 242 Q CB 0.275 29.235 28.738 0.370 0.000 0.903 242 Q HN 0.817 nan 8.270 nan 0.000 0.433 243 H N -3.240 115.884 119.070 0.091 0.000 3.003 243 H HA 0.397 4.953 4.556 -0.002 0.000 0.327 243 H C -1.397 173.574 175.328 -0.594 0.000 1.353 243 H CA -0.674 55.245 56.048 -0.214 0.000 1.142 243 H CB 0.388 30.123 29.762 -0.043 0.000 1.864 243 H HN 0.138 nan 8.280 nan 0.000 0.529 244 N N 0.125 118.277 118.700 -0.914 0.000 2.498 244 N HA 0.081 4.820 4.740 -0.001 0.000 0.272 244 N C -1.642 173.381 175.510 -0.811 0.000 1.534 244 N CA -0.618 51.425 53.050 -1.679 0.000 0.873 244 N CB -0.832 36.857 38.487 -1.330 0.000 1.415 244 N HN 0.803 nan 8.380 nan 0.000 0.496 245 N N -0.333 118.192 118.700 -0.292 0.000 2.399 245 N HA 0.324 5.063 4.740 -0.001 0.000 0.295 245 N C -0.591 175.044 175.510 0.207 0.000 1.048 245 N CA -0.805 52.291 53.050 0.076 0.000 0.886 245 N CB 1.894 40.433 38.487 0.086 0.000 1.185 245 N HN 0.207 nan 8.380 nan 0.000 0.487 246 R N 1.889 122.526 120.500 0.228 0.000 2.404 246 R HA 0.441 4.781 4.340 -0.001 0.000 0.291 246 R C -2.464 173.849 176.300 0.021 0.000 1.025 246 R CA -1.852 54.335 56.100 0.145 0.000 0.991 246 R CB 0.660 31.082 30.300 0.205 0.000 1.053 246 R HN 0.487 nan 8.270 nan 0.000 0.479 247 P HA -0.013 nan 4.420 nan 0.000 0.268 247 P C -0.621 176.635 177.300 -0.073 0.000 1.208 247 P CA -0.022 63.048 63.100 -0.049 0.000 0.777 247 P CB 0.417 32.076 31.700 -0.068 0.000 0.875 248 T N 0.201 114.703 114.554 -0.086 0.000 2.926 248 T HA 0.184 4.533 4.350 -0.001 0.000 0.307 248 T C 0.039 174.682 174.700 -0.096 0.000 1.059 248 T CA -0.589 61.438 62.100 -0.121 0.000 1.122 248 T CB 0.118 68.911 68.868 -0.125 0.000 0.972 248 T HN 0.254 nan 8.240 nan 0.000 0.545 249 Q N 1.548 121.285 119.800 -0.105 0.000 2.301 249 Q HA 0.444 4.783 4.340 -0.001 0.000 0.267 249 Q C -2.597 173.360 176.000 -0.072 0.000 1.035 249 Q CA -2.638 53.126 55.803 -0.066 0.000 0.856 249 Q CB 1.112 29.830 28.738 -0.034 0.000 1.337 249 Q HN 0.531 nan 8.270 nan 0.000 0.450 250 P HA -0.056 nan 4.420 nan 0.000 0.262 250 P C 0.709 177.981 177.300 -0.047 0.000 1.182 250 P CA -0.090 62.982 63.100 -0.047 0.000 0.761 250 P CB 0.572 32.256 31.700 -0.026 0.000 0.795 251 L N 3.836 125.020 121.223 -0.066 0.000 2.083 251 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 251 L C 0.946 177.805 176.870 -0.018 0.000 1.083 251 L CA 1.469 56.269 54.840 -0.067 0.000 0.752 251 L CB -1.035 40.966 42.059 -0.098 0.000 0.899 251 L HN 0.451 nan 8.230 nan 0.000 0.433 252 K N 0.015 120.408 120.400 -0.012 0.000 3.278 252 K HA -0.220 4.100 4.320 -0.001 0.000 0.270 252 K C 0.881 177.490 176.600 0.015 0.000 0.955 252 K CA 0.333 56.623 56.287 0.006 0.000 0.723 252 K CB -2.419 30.091 32.500 0.018 0.000 1.382 252 K HN 0.690 nan 8.250 nan 0.000 0.461 253 G N 0.067 108.870 108.800 0.006 0.000 2.160 253 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.251 253 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.251 253 G C 0.086 174.999 174.900 0.022 0.000 1.008 253 G CA 0.671 45.776 45.100 0.010 0.000 0.724 253 G HN 0.463 nan 8.290 nan 0.000 0.514 254 R N -0.282 120.235 120.500 0.027 0.000 2.560 254 R HA 0.574 4.913 4.340 -0.001 0.000 0.270 254 R C 0.007 176.329 176.300 0.037 0.000 1.074 254 R CA 0.144 56.279 56.100 0.059 0.000 1.140 254 R CB 0.645 31.012 30.300 0.112 0.000 1.073 254 R HN 0.146 nan 8.270 nan 0.000 0.527 255 T N 1.251 115.844 114.554 0.065 0.000 2.797 255 T HA 0.274 4.623 4.350 -0.001 0.000 0.279 255 T C -0.552 174.200 174.700 0.087 0.000 0.991 255 T CA -0.645 61.483 62.100 0.047 0.000 0.979 255 T CB 1.534 70.427 68.868 0.041 0.000 0.943 255 T HN 0.138 nan 8.240 nan 0.000 0.444 256 V N 5.112 125.055 119.914 0.049 0.000 2.385 256 V HA 0.373 4.492 4.120 -0.001 0.000 0.269 256 V C 0.553 176.709 176.094 0.104 0.000 1.043 256 V CA -0.661 61.699 62.300 0.099 0.000 0.906 256 V CB 0.473 32.276 31.823 -0.033 0.000 0.995 256 V HN 0.695 nan 8.190 nan 0.000 0.467 257 R N 2.982 123.574 120.500 0.153 0.000 2.486 257 R HA 0.799 5.138 4.340 -0.001 0.000 0.286 257 R C -0.176 176.185 176.300 0.103 0.000 0.999 257 R CA -0.364 55.791 56.100 0.092 0.000 0.993 257 R CB 1.656 31.990 30.300 0.056 0.000 1.084 257 R HN 0.786 nan 8.270 nan 0.000 0.487 258 A N 0.541 123.338 122.820 -0.039 0.000 2.337 258 A HA 0.275 4.595 4.320 -0.001 0.000 0.329 258 A C 0.811 178.173 177.584 -0.370 0.000 1.146 258 A CA -0.657 51.189 52.037 -0.319 0.000 0.800 258 A CB 1.474 20.046 19.000 -0.713 0.000 1.220 258 A HN 0.835 nan 8.150 nan 0.000 0.472 259 S N 0.854 116.203 115.700 -0.586 0.000 2.515 259 S HA 0.195 4.664 4.470 -0.001 0.000 0.231 259 S C 0.335 174.891 174.600 -0.074 0.000 0.987 259 S CA 1.089 58.971 58.200 -0.530 0.000 0.936 259 S CB -0.770 61.723 63.200 -1.179 0.000 0.766 259 S HN 1.368 nan 8.310 nan 0.000 0.528 260 F N 0.000 119.755 119.950 -0.325 0.000 2.286 260 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 260 F CA 0.000 57.722 58.000 -0.463 0.000 1.383 260 F CB 0.000 38.800 39.000 -0.334 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574