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 1ynu_1_A DATA FIRST_RESID 4 DATA SEQUENCE LSRNATXXXX XXXSSYFLGW QEYEKNPYHE VHNTNGIIQM GLAENQLCFD DATA SEQUENCE LLESWLAKNP EAAAFKKNGE SIFAELALFQ DYHGLPAFKK AMVDFMAEIR DATA SEQUENCE GNKVTFDPNH LVLTAGATSA NETFIFCLAD PGEAVLIPTP YYPGFDRDLK DATA SEQUENCE WRTGVEIVPI HCTSSNGFQI TETALEEAYQ EAEKRNLRVK GVLVTNPSNP DATA SEQUENCE LGTTMTRNEL YLLLSFVEDK GIHLISDEIY SGTAFSSPSF ISVMEVLKDX DATA SEQUENCE XXXXXSEVWQ RVHVVYSLSK DLGLPGFRVG AIYSNDDMVV AAATKMSSFG DATA SEQUENCE LVSSQTQHLL SAMLSDKKLT KNYIAENHKR LKQRQKKLVS GLQKSGISCL DATA SEQUENCE NGNAGLFCWV DMRHLLRSNT FEAEMELWKK IVYEVHLNIS PGSSCHCTEP DATA SEQUENCE GWFRVCFANL PERTLDLAMQ RLKAFVGEYY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.880 176.870 0.017 0.000 1.165 4 L CA 0.000 54.851 54.840 0.018 0.000 0.813 4 L CB 0.000 42.076 42.059 0.029 0.000 0.961 5 S N -1.080 114.634 115.700 0.023 0.000 2.704 5 S HA 0.590 4.973 4.470 -0.145 0.000 0.296 5 S C 0.621 175.245 174.600 0.040 0.000 1.138 5 S CA -0.230 57.982 58.200 0.021 0.000 0.875 5 S CB 2.204 65.407 63.200 0.005 0.000 1.151 5 S HN 0.653 nan 8.310 nan 0.000 0.500 6 R N 1.147 121.669 120.500 0.037 0.000 2.115 6 R HA -0.220 4.033 4.340 -0.145 0.000 0.239 6 R C 1.564 177.924 176.300 0.100 0.000 1.133 6 R CA 2.591 58.724 56.100 0.055 0.000 0.935 6 R CB -1.162 29.163 30.300 0.042 0.000 0.853 6 R HN 0.855 nan 8.270 nan 0.000 0.433 7 N N -0.087 118.669 118.700 0.093 0.000 2.149 7 N HA -0.159 4.495 4.740 -0.145 0.000 0.188 7 N C 1.644 177.342 175.510 0.312 0.000 1.019 7 N CA 1.446 54.593 53.050 0.163 0.000 0.857 7 N CB -0.186 38.268 38.487 -0.054 0.000 0.997 7 N HN 0.366 nan 8.380 nan 0.000 0.426 8 A N 0.141 123.061 122.820 0.167 0.000 2.172 8 A HA -0.003 4.230 4.320 -0.145 0.000 0.216 8 A C 1.180 178.867 177.584 0.172 0.000 1.154 8 A CA 1.111 53.260 52.037 0.186 0.000 0.701 8 A CB -0.507 18.546 19.000 0.089 0.000 0.789 8 A HN 0.439 nan 8.150 nan 0.000 0.465 18 S N 0.822 116.436 115.700 -0.142 0.000 2.402 18 S HA -0.095 4.288 4.470 -0.145 0.000 0.233 18 S C 1.388 175.934 174.600 -0.091 0.000 1.030 18 S CA 1.839 59.816 58.200 -0.372 0.000 1.003 18 S CB -0.627 61.905 63.200 -1.114 0.000 0.813 18 S HN 0.635 nan 8.310 nan 0.000 0.477 19 Y N 1.047 121.229 120.300 -0.198 0.000 2.224 19 Y HA -0.144 4.318 4.550 -0.147 0.000 0.289 19 Y C 1.550 177.388 175.900 -0.102 0.000 1.146 19 Y CA 1.369 59.350 58.100 -0.197 0.000 1.182 19 Y CB -0.321 37.907 38.460 -0.388 0.000 0.983 19 Y HN 0.216 nan 8.280 nan 0.000 0.524 20 F N -0.749 119.375 119.950 0.288 0.000 2.473 20 F HA -0.002 4.439 4.527 -0.142 0.000 0.294 20 F C 1.910 177.823 175.800 0.188 0.000 1.103 20 F CA 0.677 58.823 58.000 0.244 0.000 1.442 20 F CB -0.375 38.727 39.000 0.170 0.000 1.097 20 F HN -0.005 nan 8.300 nan 0.000 0.547 21 L N -0.721 120.711 121.223 0.348 0.000 2.007 21 L HA -0.025 4.228 4.340 -0.145 0.000 0.205 21 L C 2.808 179.892 176.870 0.357 0.000 1.073 21 L CA 1.417 56.454 54.840 0.328 0.000 0.744 21 L CB -1.570 40.704 42.059 0.359 0.000 0.898 21 L HN 0.195 nan 8.230 nan 0.000 0.435 22 G N -0.501 108.569 108.800 0.450 0.000 2.475 22 G HA2 -0.312 3.561 3.960 -0.145 0.000 0.220 22 G HA3 -0.312 3.561 3.960 -0.145 0.000 0.220 22 G C 1.322 176.400 174.900 0.296 0.000 1.125 22 G CA 0.482 45.793 45.100 0.352 0.000 0.755 22 G HN 0.433 nan 8.290 nan 0.000 0.565 23 W N 1.373 122.705 121.300 0.054 0.000 2.381 23 W HA -0.004 4.571 4.660 -0.142 0.000 0.301 23 W C 2.460 179.074 176.519 0.157 0.000 1.205 23 W CA 1.336 58.711 57.345 0.050 0.000 1.285 23 W CB -0.483 28.926 29.460 -0.084 0.000 1.133 23 W HN 0.400 nan 8.180 nan 0.000 0.521 24 Q N -0.405 119.594 119.800 0.331 0.000 2.230 24 Q HA -0.142 4.111 4.340 -0.145 0.000 0.202 24 Q C 1.880 177.988 176.000 0.179 0.000 0.963 24 Q CA 1.179 57.084 55.803 0.171 0.000 0.866 24 Q CB -0.193 28.610 28.738 0.109 0.000 0.931 24 Q HN 0.142 nan 8.270 nan 0.000 0.452 25 E N 0.231 120.558 120.200 0.211 0.000 2.107 25 E HA -0.165 4.098 4.350 -0.145 0.000 0.191 25 E C 1.697 178.397 176.600 0.167 0.000 0.982 25 E CA 0.773 57.270 56.400 0.162 0.000 0.809 25 E CB -0.248 29.515 29.700 0.105 0.000 0.756 25 E HN 0.412 nan 8.360 nan 0.000 0.459 26 Y N 2.333 122.704 120.300 0.119 0.000 2.165 26 Y HA -0.178 4.286 4.550 -0.143 0.000 0.286 26 Y C 1.723 177.705 175.900 0.137 0.000 1.155 26 Y CA 1.790 59.960 58.100 0.117 0.000 1.164 26 Y CB -0.094 38.447 38.460 0.134 0.000 0.978 26 Y HN 0.027 nan 8.280 nan 0.000 0.513 27 E N -0.174 119.956 120.200 -0.117 0.000 2.285 27 E HA -0.115 4.148 4.350 -0.145 0.000 0.194 27 E C 1.876 178.410 176.600 -0.110 0.000 0.997 27 E CA 0.720 56.994 56.400 -0.210 0.000 0.845 27 E CB -0.028 29.655 29.700 -0.028 0.000 0.782 27 E HN 0.506 nan 8.360 nan 0.000 0.491 28 K N 0.489 120.873 120.400 -0.026 0.000 2.366 28 K HA -0.034 4.199 4.320 -0.145 0.000 0.198 28 K C 0.669 177.265 176.600 -0.007 0.000 1.044 28 K CA 0.586 56.875 56.287 0.003 0.000 0.973 28 K CB 0.133 32.663 32.500 0.050 0.000 0.767 28 K HN -0.076 nan 8.250 nan 0.000 0.475 29 N N -0.049 118.636 118.700 -0.026 0.000 2.725 29 N HA 0.083 4.736 4.740 -0.145 0.000 0.225 29 N C -3.056 172.449 175.510 -0.009 0.000 1.465 29 N CA -1.396 51.650 53.050 -0.008 0.000 0.830 29 N CB 0.809 39.316 38.487 0.034 0.000 1.460 29 N HN -0.186 nan 8.380 nan 0.000 0.538 30 P HA 0.079 nan 4.420 nan 0.000 0.275 30 P C -0.591 176.801 177.300 0.153 0.000 1.228 30 P CA -0.142 62.886 63.100 -0.120 0.000 0.786 30 P CB 0.702 32.115 31.700 -0.480 0.000 0.927 31 Y N 3.014 123.442 120.300 0.213 0.000 2.397 31 Y HA 0.278 4.743 4.550 -0.141 0.000 0.335 31 Y C -0.150 175.849 175.900 0.166 0.000 1.213 31 Y CA 0.379 58.572 58.100 0.155 0.000 1.391 31 Y CB 0.400 38.938 38.460 0.131 0.000 1.293 31 Y HN 0.457 nan 8.280 nan 0.000 0.557 32 H N 5.774 124.283 119.070 -0.936 0.000 2.966 32 H HA 0.141 4.611 4.556 -0.144 0.000 0.347 32 H C -0.072 174.698 175.328 -0.930 0.000 1.048 32 H CA -0.249 55.351 56.048 -0.746 0.000 1.295 32 H CB 1.566 31.137 29.762 -0.318 0.000 1.744 32 H HN 0.962 nan 8.280 nan 0.000 0.513 33 E N 2.728 122.430 120.200 -0.829 0.000 2.533 33 E HA -0.004 4.260 4.350 -0.145 0.000 0.203 33 E C -0.088 176.463 176.600 -0.081 0.000 1.101 33 E CA 0.742 56.937 56.400 -0.342 0.000 0.894 33 E CB 0.367 29.965 29.700 -0.171 0.000 0.843 33 E HN 0.250 nan 8.360 nan 0.000 0.552 34 V N -0.893 119.101 119.914 0.135 0.000 3.273 34 V HA -0.025 4.008 4.120 -0.145 0.000 0.208 34 V C 1.392 177.549 176.094 0.105 0.000 1.464 34 V CA 0.441 62.798 62.300 0.096 0.000 1.270 34 V CB -0.008 31.826 31.823 0.018 0.000 1.161 34 V HN 0.300 nan 8.190 nan 0.000 0.512 35 H N 0.121 119.130 119.070 -0.102 0.000 2.525 35 H HA 0.202 4.672 4.556 -0.144 0.000 0.275 35 H C 0.672 175.915 175.328 -0.141 0.000 0.984 35 H CA 0.948 56.839 56.048 -0.261 0.000 1.264 35 H CB 0.537 29.958 29.762 -0.569 0.000 1.432 35 H HN 0.349 nan 8.280 nan 0.000 0.549 36 N N 0.018 118.728 118.700 0.017 0.000 2.824 36 N HA -0.037 4.616 4.740 -0.145 0.000 0.224 36 N C 0.539 176.016 175.510 -0.055 0.000 1.418 36 N CA 0.008 53.053 53.050 -0.008 0.000 0.743 36 N CB 0.481 38.971 38.487 0.006 0.000 1.395 36 N HN 0.116 nan 8.380 nan 0.000 0.548 37 T N -1.635 112.916 114.554 -0.004 0.000 2.962 37 T HA -0.085 4.178 4.350 -0.145 0.000 0.270 37 T C 1.212 176.071 174.700 0.266 0.000 1.088 37 T CA 1.112 63.286 62.100 0.123 0.000 1.127 37 T CB -0.149 68.798 68.868 0.133 0.000 0.883 37 T HN 0.314 nan 8.240 nan 0.000 0.493 38 N N 1.490 120.256 118.700 0.110 0.000 2.276 38 N HA 0.267 4.920 4.740 -0.145 0.000 0.212 38 N C 0.767 176.236 175.510 -0.068 0.000 1.127 38 N CA -0.079 52.968 53.050 -0.006 0.000 0.834 38 N CB -0.153 38.282 38.487 -0.086 0.000 1.014 38 N HN 0.543 nan 8.380 nan 0.000 0.491 39 G N -0.119 108.771 108.800 0.150 0.000 2.653 39 G HA2 0.324 4.197 3.960 -0.145 0.000 0.265 39 G HA3 0.324 4.197 3.960 -0.145 0.000 0.265 39 G C -0.138 174.890 174.900 0.213 0.000 1.237 39 G CA -0.580 44.619 45.100 0.164 0.000 0.946 39 G HN 0.274 nan 8.290 nan 0.000 0.522 40 I N 0.245 120.957 120.570 0.237 0.000 2.441 40 I HA 0.172 4.255 4.170 -0.145 0.000 0.287 40 I C 0.160 176.445 176.117 0.279 0.000 1.049 40 I CA -0.057 61.385 61.300 0.238 0.000 1.381 40 I CB 1.144 39.295 38.000 0.251 0.000 1.409 40 I HN 0.146 nan 8.210 nan 0.000 0.523 41 I N 5.732 126.338 120.570 0.058 0.000 2.371 41 I HA 0.084 4.168 4.170 -0.145 0.000 0.290 41 I C 0.198 176.203 176.117 -0.188 0.000 1.028 41 I CA -0.419 60.836 61.300 -0.074 0.000 1.345 41 I CB 1.121 38.990 38.000 -0.219 0.000 1.407 41 I HN 0.541 nan 8.210 nan 0.000 0.501 42 Q N 7.556 127.133 119.800 -0.371 0.000 2.361 42 Q HA 0.321 4.574 4.340 -0.145 0.000 0.250 42 Q C -0.441 175.353 176.000 -0.344 0.000 1.023 42 Q CA 0.488 55.934 55.803 -0.594 0.000 0.915 42 Q CB 0.866 28.909 28.738 -1.158 0.000 1.238 42 Q HN 0.643 nan 8.270 nan 0.000 0.451 43 M N 2.699 122.147 119.600 -0.253 0.000 2.603 43 M HA 0.336 4.729 4.480 -0.145 0.000 0.380 43 M C 0.743 176.963 176.300 -0.132 0.000 1.158 43 M CA -0.022 55.188 55.300 -0.150 0.000 0.921 43 M CB 1.283 33.835 32.600 -0.081 0.000 1.417 43 M HN 0.727 nan 8.290 nan 0.000 0.523 44 G N 0.302 108.959 108.800 -0.238 0.000 3.159 44 G HA2 0.258 4.131 3.960 -0.145 0.000 0.232 44 G HA3 0.258 4.131 3.960 -0.145 0.000 0.232 44 G C 0.192 174.880 174.900 -0.353 0.000 1.116 44 G CA 0.068 45.020 45.100 -0.247 0.000 0.767 44 G HN 0.172 nan 8.290 nan 0.000 0.547 45 L N 1.853 122.850 121.223 -0.377 0.000 2.319 45 L HA 0.570 4.823 4.340 -0.145 0.000 0.281 45 L C 0.276 177.054 176.870 -0.154 0.000 1.005 45 L CA -0.781 53.838 54.840 -0.368 0.000 0.828 45 L CB 1.178 42.912 42.059 -0.541 0.000 1.227 45 L HN 0.059 nan 8.230 nan 0.000 0.415 46 A N 4.598 127.404 122.820 -0.024 0.000 3.030 46 A HA 0.263 4.496 4.320 -0.145 0.000 0.273 46 A C 0.342 177.950 177.584 0.040 0.000 1.841 46 A CA -0.151 51.952 52.037 0.108 0.000 1.479 46 A CB -0.585 18.640 19.000 0.375 0.000 1.048 46 A HN 0.624 nan 8.150 nan 0.000 0.612 47 E N 0.703 120.875 120.200 -0.046 0.000 2.221 47 E HA 0.262 4.525 4.350 -0.145 0.000 0.268 47 E C -0.964 175.578 176.600 -0.096 0.000 0.933 47 E CA -0.832 55.539 56.400 -0.047 0.000 0.809 47 E CB 1.475 31.155 29.700 -0.032 0.000 1.190 47 E HN 0.429 nan 8.360 nan 0.000 0.406 48 N N 1.635 120.270 118.700 -0.108 0.000 2.626 48 N HA 0.078 4.731 4.740 -0.145 0.000 0.242 48 N C -0.439 174.840 175.510 -0.385 0.000 1.005 48 N CA -0.015 52.928 53.050 -0.179 0.000 0.905 48 N CB 0.633 39.054 38.487 -0.109 0.000 1.128 48 N HN 0.303 nan 8.380 nan 0.000 0.512 49 Q N 2.901 122.453 119.800 -0.413 0.000 2.220 49 Q HA 0.236 4.489 4.340 -0.145 0.000 0.205 49 Q C 1.189 176.842 176.000 -0.577 0.000 0.865 49 Q CA -0.017 55.337 55.803 -0.748 0.000 0.960 49 Q CB 0.762 29.368 28.738 -0.220 0.000 1.097 49 Q HN 0.609 nan 8.270 nan 0.000 0.493 50 L N -0.749 120.246 121.223 -0.380 0.000 2.109 50 L HA -0.098 4.155 4.340 -0.145 0.000 0.207 50 L C 1.378 178.122 176.870 -0.209 0.000 1.086 50 L CA 0.700 55.404 54.840 -0.227 0.000 0.760 50 L CB 0.006 41.973 42.059 -0.153 0.000 0.910 50 L HN 0.274 nan 8.230 nan 0.000 0.437 51 C N -0.465 118.681 119.300 -0.256 0.000 2.470 51 C HA 0.191 4.564 4.460 -0.145 0.000 0.311 51 C C 1.951 177.007 174.990 0.110 0.000 1.387 51 C CA -0.881 58.063 59.018 -0.124 0.000 1.783 51 C CB -1.366 26.184 27.740 -0.318 0.000 2.416 51 C HN 0.317 nan 8.230 nan 0.000 0.558 52 F N 2.737 122.735 119.950 0.081 0.000 2.146 52 F HA -0.103 4.338 4.527 -0.143 0.000 0.298 52 F C 2.421 178.274 175.800 0.087 0.000 1.096 52 F CA 1.647 59.696 58.000 0.083 0.000 1.275 52 F CB -0.731 38.297 39.000 0.046 0.000 1.008 52 F HN 0.420 nan 8.300 nan 0.000 0.480 53 D N 0.537 121.094 120.400 0.260 0.000 2.158 53 D HA -0.246 4.307 4.640 -0.145 0.000 0.197 53 D C 2.120 178.522 176.300 0.170 0.000 0.995 53 D CA 1.417 55.520 54.000 0.172 0.000 0.846 53 D CB -1.028 39.838 40.800 0.110 0.000 0.941 53 D HN 0.305 nan 8.370 nan 0.000 0.456 54 L N -0.204 121.126 121.223 0.179 0.000 2.141 54 L HA -0.082 4.172 4.340 -0.145 0.000 0.209 54 L C 2.807 179.827 176.870 0.250 0.000 1.094 54 L CA 0.626 55.583 54.840 0.195 0.000 0.763 54 L CB -0.330 41.840 42.059 0.185 0.000 0.908 54 L HN 0.029 nan 8.230 nan 0.000 0.437 55 L N -0.734 120.648 121.223 0.266 0.000 2.084 55 L HA -0.123 4.131 4.340 -0.145 0.000 0.202 55 L C 2.503 179.520 176.870 0.244 0.000 1.074 55 L CA 0.939 55.919 54.840 0.234 0.000 0.757 55 L CB -0.488 41.689 42.059 0.198 0.000 0.918 55 L HN 0.205 nan 8.230 nan 0.000 0.444 56 E N -0.084 120.231 120.200 0.192 0.000 2.097 56 E HA -0.281 3.982 4.350 -0.145 0.000 0.196 56 E C 2.338 179.023 176.600 0.142 0.000 1.000 56 E CA 1.699 58.182 56.400 0.138 0.000 0.804 56 E CB 0.034 29.797 29.700 0.105 0.000 0.740 56 E HN 0.305 nan 8.360 nan 0.000 0.454 57 S N -0.574 115.223 115.700 0.162 0.000 2.345 57 S HA -0.187 4.196 4.470 -0.145 0.000 0.220 57 S C 1.596 176.291 174.600 0.159 0.000 1.031 57 S CA 1.310 59.592 58.200 0.136 0.000 0.996 57 S CB -0.494 62.788 63.200 0.137 0.000 0.882 57 S HN 0.574 nan 8.310 nan 0.000 0.445 58 W N 1.979 123.304 121.300 0.041 0.000 2.335 58 W HA -0.089 4.485 4.660 -0.144 0.000 0.311 58 W C 1.883 178.408 176.519 0.011 0.000 1.213 58 W CA 1.696 59.058 57.345 0.027 0.000 1.274 58 W CB -0.455 29.024 29.460 0.031 0.000 1.148 58 W HN 0.307 nan 8.180 nan 0.000 0.498 59 L N 0.324 121.725 121.223 0.296 0.000 1.989 59 L HA -0.230 4.023 4.340 -0.145 0.000 0.211 59 L C 2.694 179.531 176.870 -0.055 0.000 1.071 59 L CA 1.548 56.465 54.840 0.127 0.000 0.749 59 L CB -1.643 40.522 42.059 0.177 0.000 0.890 59 L HN 0.070 nan 8.230 nan 0.000 0.431 60 A N -0.690 122.120 122.820 -0.016 0.000 2.076 60 A HA -0.168 4.065 4.320 -0.145 0.000 0.220 60 A C 2.105 179.628 177.584 -0.102 0.000 1.160 60 A CA 1.528 53.539 52.037 -0.043 0.000 0.653 60 A CB -0.212 18.782 19.000 -0.010 0.000 0.801 60 A HN 0.244 nan 8.150 nan 0.000 0.455 61 K N -0.385 119.908 120.400 -0.180 0.000 2.355 61 K HA 0.149 4.383 4.320 -0.145 0.000 0.198 61 K C -0.346 176.035 176.600 -0.365 0.000 1.039 61 K CA 0.098 56.246 56.287 -0.231 0.000 1.075 61 K CB 0.324 32.700 32.500 -0.207 0.000 0.870 61 K HN 0.430 nan 8.250 nan 0.000 0.540 62 N N 1.832 120.227 118.700 -0.509 0.000 2.765 62 N HA 0.117 4.770 4.740 -0.145 0.000 0.277 62 N C -2.194 173.099 175.510 -0.362 0.000 1.750 62 N CA -0.788 51.897 53.050 -0.607 0.000 0.827 62 N CB 1.635 39.295 38.487 -1.378 0.000 1.200 62 N HN -0.041 nan 8.380 nan 0.000 0.494 63 P HA -0.026 nan 4.420 nan 0.000 0.233 63 P C 0.846 178.097 177.300 -0.082 0.000 1.167 63 P CA 0.755 63.785 63.100 -0.117 0.000 0.770 63 P CB 0.724 32.373 31.700 -0.086 0.000 0.837 64 E N 0.414 120.564 120.200 -0.082 0.000 2.110 64 E HA -0.123 4.140 4.350 -0.145 0.000 0.193 64 E C 2.205 178.806 176.600 0.001 0.000 0.988 64 E CA 1.139 57.523 56.400 -0.026 0.000 0.804 64 E CB -0.372 29.321 29.700 -0.012 0.000 0.745 64 E HN 0.212 nan 8.360 nan 0.000 0.458 65 A N 1.568 124.373 122.820 -0.024 0.000 1.865 65 A HA -0.161 4.072 4.320 -0.145 0.000 0.217 65 A C 2.345 179.866 177.584 -0.106 0.000 1.191 65 A CA 1.876 53.890 52.037 -0.039 0.000 0.623 65 A CB -0.657 18.315 19.000 -0.047 0.000 0.826 65 A HN 0.296 nan 8.150 nan 0.000 0.444 66 A N -1.059 121.674 122.820 -0.144 0.000 2.239 66 A HA 0.423 4.657 4.320 -0.145 0.000 0.209 66 A C 1.826 179.234 177.584 -0.294 0.000 1.171 66 A CA 1.274 53.159 52.037 -0.254 0.000 0.768 66 A CB -0.567 18.353 19.000 -0.133 0.000 0.790 66 A HN 1.078 nan 8.150 nan 0.000 0.478 67 A N -1.935 120.797 122.820 -0.145 0.000 2.423 67 A HA 0.522 4.755 4.320 -0.145 0.000 0.246 67 A C 0.446 178.138 177.584 0.179 0.000 1.278 67 A CA -0.412 51.638 52.037 0.022 0.000 0.903 67 A CB -0.754 18.268 19.000 0.037 0.000 0.997 67 A HN 0.640 nan 8.150 nan 0.000 0.510 68 F N -0.922 119.087 119.950 0.098 0.000 3.090 68 F HA -0.231 4.210 4.527 -0.144 0.000 0.282 68 F C 0.383 176.200 175.800 0.028 0.000 0.923 68 F CA 1.268 59.310 58.000 0.069 0.000 0.977 68 F CB -1.859 37.256 39.000 0.193 0.000 0.954 68 F HN 0.267 nan 8.300 nan 0.000 0.695 69 K N 0.400 120.893 120.400 0.155 0.000 2.324 69 K HA 0.673 4.906 4.320 -0.145 0.000 0.253 69 K C -0.334 176.351 176.600 0.142 0.000 0.932 69 K CA -1.087 55.273 56.287 0.121 0.000 0.799 69 K CB 2.999 35.555 32.500 0.093 0.000 1.154 69 K HN 0.078 nan 8.250 nan 0.000 0.425 70 K N 1.717 122.179 120.400 0.104 0.000 2.378 70 K HA 0.220 4.453 4.320 -0.145 0.000 0.252 70 K C -0.662 175.984 176.600 0.076 0.000 0.931 70 K CA -0.376 55.985 56.287 0.124 0.000 0.794 70 K CB 0.906 33.485 32.500 0.131 0.000 1.181 70 K HN 0.726 nan 8.250 nan 0.000 0.425 71 N N 2.576 121.317 118.700 0.068 0.000 2.708 71 N HA -0.299 4.354 4.740 -0.145 0.000 0.249 71 N C 0.526 176.059 175.510 0.038 0.000 1.097 71 N CA 0.533 53.611 53.050 0.047 0.000 0.710 71 N CB -0.741 37.772 38.487 0.044 0.000 1.032 71 N HN 1.059 nan 8.380 nan 0.000 0.551 72 G N -0.333 108.491 108.800 0.040 0.000 2.417 72 G HA2 -0.367 3.506 3.960 -0.145 0.000 0.233 72 G HA3 -0.367 3.506 3.960 -0.145 0.000 0.233 72 G C -0.112 174.810 174.900 0.037 0.000 1.103 72 G CA 0.538 45.657 45.100 0.032 0.000 0.647 72 G HN 0.594 nan 8.290 nan 0.000 0.512 73 E N 1.692 121.916 120.200 0.040 0.000 2.331 73 E HA 0.502 4.765 4.350 -0.145 0.000 0.272 73 E C 0.097 176.729 176.600 0.053 0.000 1.036 73 E CA 0.073 56.497 56.400 0.040 0.000 0.864 73 E CB 1.468 31.188 29.700 0.034 0.000 1.035 73 E HN 0.371 nan 8.360 nan 0.000 0.408 74 S N 2.244 117.980 115.700 0.060 0.000 2.537 74 S HA 0.143 4.526 4.470 -0.145 0.000 0.286 74 S C 0.820 175.469 174.600 0.082 0.000 1.299 74 S CA -0.543 57.711 58.200 0.089 0.000 1.067 74 S CB -0.323 62.931 63.200 0.090 0.000 0.864 74 S HN 0.560 nan 8.310 nan 0.000 0.494 75 I N 2.668 123.294 120.570 0.094 0.000 3.658 75 I HA 0.371 4.454 4.170 -0.145 0.000 0.328 75 I C 0.723 176.873 176.117 0.056 0.000 1.567 75 I CA -0.443 60.876 61.300 0.031 0.000 1.078 75 I CB -0.084 37.881 38.000 -0.060 0.000 1.267 75 I HN 0.588 nan 8.210 nan 0.000 0.495 76 F N 2.880 122.824 119.950 -0.010 0.000 2.134 76 F HA -0.039 4.401 4.527 -0.145 0.000 0.299 76 F C 2.349 178.076 175.800 -0.122 0.000 1.097 76 F CA 1.941 59.878 58.000 -0.105 0.000 1.264 76 F CB 0.052 38.905 39.000 -0.246 0.000 1.001 76 F HN 0.234 nan 8.300 nan 0.000 0.479 77 A N 0.064 122.764 122.820 -0.200 0.000 1.898 77 A HA -0.154 4.079 4.320 -0.145 0.000 0.216 77 A C 1.968 179.420 177.584 -0.220 0.000 1.181 77 A CA 1.768 53.653 52.037 -0.254 0.000 0.620 77 A CB -0.762 18.201 19.000 -0.061 0.000 0.819 77 A HN 0.452 nan 8.150 nan 0.000 0.442 78 E N 0.236 120.362 120.200 -0.123 0.000 2.077 78 E HA -0.099 4.164 4.350 -0.145 0.000 0.193 78 E C 1.891 178.467 176.600 -0.040 0.000 0.989 78 E CA 1.056 57.423 56.400 -0.054 0.000 0.800 78 E CB -0.345 29.341 29.700 -0.024 0.000 0.746 78 E HN 0.634 nan 8.360 nan 0.000 0.452 79 L N 0.057 121.208 121.223 -0.120 0.000 2.072 79 L HA -0.059 4.194 4.340 -0.145 0.000 0.205 79 L C 2.397 179.197 176.870 -0.117 0.000 1.079 79 L CA 0.958 55.752 54.840 -0.078 0.000 0.752 79 L CB -0.522 41.513 42.059 -0.040 0.000 0.906 79 L HN 0.151 nan 8.230 nan 0.000 0.436 80 A N 0.009 122.604 122.820 -0.375 0.000 1.978 80 A HA -0.168 4.065 4.320 -0.145 0.000 0.220 80 A C 2.182 179.654 177.584 -0.188 0.000 1.170 80 A CA 1.554 53.350 52.037 -0.401 0.000 0.636 80 A CB -0.568 17.985 19.000 -0.744 0.000 0.810 80 A HN 0.416 nan 8.150 nan 0.000 0.448 81 L N -2.573 118.570 121.223 -0.133 0.000 2.477 81 L HA 0.194 4.447 4.340 -0.145 0.000 0.220 81 L C 0.541 177.393 176.870 -0.031 0.000 1.106 81 L CA -0.367 54.426 54.840 -0.078 0.000 0.851 81 L CB -0.039 41.975 42.059 -0.075 0.000 0.994 81 L HN 0.377 nan 8.230 nan 0.000 0.462 82 F N 2.490 122.383 119.950 -0.096 0.000 2.506 82 F HA -0.017 4.423 4.527 -0.145 0.000 0.369 82 F C 1.237 177.010 175.800 -0.045 0.000 1.114 82 F CA 0.165 58.130 58.000 -0.059 0.000 1.121 82 F CB 0.202 39.178 39.000 -0.039 0.000 1.104 82 F HN 0.130 nan 8.300 nan 0.000 0.564 83 Q N 2.727 122.304 119.800 -0.373 0.000 2.055 83 Q HA 0.157 4.410 4.340 -0.145 0.000 0.226 83 Q C -0.598 175.192 176.000 -0.350 0.000 0.805 83 Q CA -0.633 55.038 55.803 -0.219 0.000 1.072 83 Q CB 0.118 28.771 28.738 -0.142 0.000 1.219 83 Q HN 0.412 nan 8.270 nan 0.000 0.451 84 D N 1.616 121.576 120.400 -0.734 0.000 2.434 84 D HA -0.104 4.449 4.640 -0.145 0.000 0.252 84 D C 0.363 176.536 176.300 -0.212 0.000 1.185 84 D CA -0.097 53.547 54.000 -0.594 0.000 0.886 84 D CB 0.641 40.934 40.800 -0.846 0.000 1.148 84 D HN 0.425 nan 8.370 nan 0.000 0.483 85 Y N 2.321 122.521 120.300 -0.166 0.000 2.619 85 Y HA 0.075 4.538 4.550 -0.145 0.000 0.308 85 Y C 1.019 176.801 175.900 -0.196 0.000 1.192 85 Y CA 0.426 58.425 58.100 -0.168 0.000 1.319 85 Y CB -1.056 37.265 38.460 -0.232 0.000 1.030 85 Y HN 0.487 nan 8.280 nan 0.000 0.517 86 H N 0.455 119.651 119.070 0.210 0.000 2.563 86 H HA 0.403 4.872 4.556 -0.145 0.000 0.264 86 H C 1.310 176.779 175.328 0.235 0.000 0.957 86 H CA 0.323 56.501 56.048 0.216 0.000 1.173 86 H CB 0.296 30.131 29.762 0.122 0.000 1.420 86 H HN 0.548 nan 8.280 nan 0.000 0.551 87 G N 0.751 109.787 108.800 0.394 0.000 2.716 87 G HA2 -0.247 3.627 3.960 -0.145 0.000 0.686 87 G HA3 -0.247 3.627 3.960 -0.145 0.000 0.686 87 G C -0.782 174.424 174.900 0.510 0.000 1.337 87 G CA -0.579 44.797 45.100 0.460 0.000 0.829 87 G HN 0.278 nan 8.290 nan 0.000 0.599 88 L N 4.303 125.708 121.223 0.303 0.000 2.562 88 L HA 0.334 4.588 4.340 -0.145 0.000 0.271 88 L C 0.179 177.107 176.870 0.097 0.000 1.167 88 L CA -0.476 54.277 54.840 -0.145 0.000 0.917 88 L CB 0.588 42.452 42.059 -0.326 0.000 1.187 88 L HN 0.453 nan 8.230 nan 0.000 0.482 89 P HA -0.222 nan 4.420 nan 0.000 0.216 89 P C 1.101 178.455 177.300 0.091 0.000 1.150 89 P CA 1.878 65.043 63.100 0.108 0.000 0.837 89 P CB 0.102 31.862 31.700 0.100 0.000 0.786 90 A N -0.711 122.156 122.820 0.079 0.000 1.969 90 A HA -0.171 4.062 4.320 -0.145 0.000 0.218 90 A C 2.089 179.757 177.584 0.141 0.000 1.169 90 A CA 1.164 53.256 52.037 0.091 0.000 0.635 90 A CB -1.687 17.361 19.000 0.080 0.000 0.810 90 A HN 0.128 nan 8.150 nan 0.000 0.445 91 F N 0.728 120.673 119.950 -0.009 0.000 2.206 91 F HA -0.003 4.437 4.527 -0.145 0.000 0.298 91 F C 2.026 177.850 175.800 0.040 0.000 1.090 91 F CA 1.503 59.501 58.000 -0.004 0.000 1.323 91 F CB -0.205 38.787 39.000 -0.014 0.000 1.028 91 F HN 0.100 nan 8.300 nan 0.000 0.492 92 K N 0.009 120.356 120.400 -0.088 0.000 2.097 92 K HA -0.198 4.036 4.320 -0.145 0.000 0.205 92 K C 2.086 178.643 176.600 -0.072 0.000 1.050 92 K CA 1.336 57.539 56.287 -0.140 0.000 0.938 92 K CB -0.192 32.327 32.500 0.031 0.000 0.718 92 K HN 0.083 nan 8.250 nan 0.000 0.442 93 K N 1.513 121.913 120.400 0.000 0.000 2.057 93 K HA -0.042 4.191 4.320 -0.145 0.000 0.206 93 K C 1.856 178.464 176.600 0.013 0.000 1.050 93 K CA 1.469 57.776 56.287 0.034 0.000 0.935 93 K CB -0.386 32.148 32.500 0.056 0.000 0.715 93 K HN 0.071 nan 8.250 nan 0.000 0.439 94 A N 0.548 123.365 122.820 -0.007 0.000 1.972 94 A HA -0.135 4.098 4.320 -0.145 0.000 0.219 94 A C 2.151 179.719 177.584 -0.027 0.000 1.169 94 A CA 1.657 53.694 52.037 0.001 0.000 0.635 94 A CB -0.461 18.562 19.000 0.037 0.000 0.810 94 A HN 0.314 nan 8.150 nan 0.000 0.446 95 M N -0.102 119.401 119.600 -0.161 0.000 2.123 95 M HA -0.105 4.289 4.480 -0.145 0.000 0.263 95 M C 2.340 178.621 176.300 -0.031 0.000 1.069 95 M CA 1.918 57.134 55.300 -0.139 0.000 1.133 95 M CB -1.084 31.292 32.600 -0.373 0.000 1.356 95 M HN 0.489 nan 8.290 nan 0.000 0.415 96 V N -2.119 117.776 119.914 -0.032 0.000 2.759 96 V HA -0.165 3.869 4.120 -0.145 0.000 0.256 96 V C 1.522 177.668 176.094 0.085 0.000 1.080 96 V CA 1.746 64.053 62.300 0.012 0.000 1.101 96 V CB -0.911 30.989 31.823 0.128 0.000 0.698 96 V HN 0.234 nan 8.190 nan 0.000 0.477 97 D N -0.222 120.231 120.400 0.088 0.000 2.183 97 D HA -0.012 4.541 4.640 -0.145 0.000 0.205 97 D C 1.768 178.144 176.300 0.127 0.000 0.962 97 D CA 1.095 55.157 54.000 0.103 0.000 0.849 97 D CB -0.178 40.677 40.800 0.092 0.000 0.978 97 D HN 0.533 nan 8.370 nan 0.000 0.488 98 F N 1.402 121.330 119.950 -0.038 0.000 2.146 98 F HA -0.068 4.372 4.527 -0.145 0.000 0.298 98 F C 2.215 177.968 175.800 -0.078 0.000 1.096 98 F CA 1.142 59.115 58.000 -0.044 0.000 1.275 98 F CB -0.271 38.706 39.000 -0.038 0.000 1.008 98 F HN -0.177 nan 8.300 nan 0.000 0.480 99 M N -0.356 119.116 119.600 -0.214 0.000 2.229 99 M HA -0.110 4.283 4.480 -0.145 0.000 0.264 99 M C 2.367 178.586 176.300 -0.134 0.000 1.063 99 M CA 1.482 56.509 55.300 -0.455 0.000 1.114 99 M CB -0.612 31.535 32.600 -0.755 0.000 1.387 99 M HN 0.245 nan 8.290 nan 0.000 0.420 100 A N 0.221 123.067 122.820 0.043 0.000 1.897 100 A HA -0.187 4.046 4.320 -0.145 0.000 0.215 100 A C 1.967 179.553 177.584 0.004 0.000 1.181 100 A CA 1.818 53.914 52.037 0.099 0.000 0.620 100 A CB -0.668 18.390 19.000 0.097 0.000 0.821 100 A HN 0.554 nan 8.150 nan 0.000 0.443 101 E N 0.016 120.193 120.200 -0.037 0.000 2.110 101 E HA -0.153 4.111 4.350 -0.145 0.000 0.193 101 E C 1.719 178.264 176.600 -0.092 0.000 0.988 101 E CA 1.269 57.642 56.400 -0.044 0.000 0.804 101 E CB -0.278 29.419 29.700 -0.005 0.000 0.745 101 E HN 0.633 nan 8.360 nan 0.000 0.458 102 I N 0.481 120.920 120.570 -0.219 0.000 2.493 102 I HA -0.178 3.905 4.170 -0.145 0.000 0.254 102 I C 1.657 177.776 176.117 0.002 0.000 1.160 102 I CA 0.911 62.095 61.300 -0.194 0.000 1.445 102 I CB -0.056 37.711 38.000 -0.387 0.000 1.086 102 I HN 0.016 nan 8.210 nan 0.000 0.433 103 R N 0.829 121.350 120.500 0.035 0.000 2.721 103 R HA 0.218 4.471 4.340 -0.145 0.000 0.296 103 R C 1.031 177.355 176.300 0.041 0.000 1.174 103 R CA 0.353 56.520 56.100 0.112 0.000 1.129 103 R CB 0.164 30.540 30.300 0.126 0.000 1.316 103 R HN 0.343 nan 8.270 nan 0.000 0.571 104 G N 2.063 110.883 108.800 0.033 0.000 2.296 104 G HA2 -0.362 3.512 3.960 -0.145 0.000 0.282 104 G HA3 -0.362 3.512 3.960 -0.145 0.000 0.282 104 G C 0.153 175.052 174.900 -0.002 0.000 1.014 104 G CA 0.510 45.620 45.100 0.017 0.000 0.812 104 G HN 0.608 nan 8.290 nan 0.000 0.508 105 N N -1.765 116.932 118.700 -0.005 0.000 2.693 105 N HA -0.173 4.481 4.740 -0.145 0.000 0.249 105 N C 1.365 176.849 175.510 -0.043 0.000 1.119 105 N CA 1.784 54.824 53.050 -0.018 0.000 0.717 105 N CB -0.682 37.801 38.487 -0.007 0.000 1.071 105 N HN 0.772 nan 8.380 nan 0.000 0.555 106 K N -0.069 120.298 120.400 -0.054 0.000 2.418 106 K HA 0.053 4.286 4.320 -0.145 0.000 0.195 106 K C 0.933 177.457 176.600 -0.125 0.000 1.035 106 K CA 0.802 57.042 56.287 -0.080 0.000 1.003 106 K CB 0.461 32.913 32.500 -0.081 0.000 0.793 106 K HN 0.297 nan 8.250 nan 0.000 0.494 107 V N -3.273 116.545 119.914 -0.159 0.000 3.078 107 V HA 0.529 4.562 4.120 -0.145 0.000 0.311 107 V C -0.723 175.156 176.094 -0.358 0.000 1.138 107 V CA -0.926 61.200 62.300 -0.290 0.000 1.007 107 V CB 1.966 33.548 31.823 -0.401 0.000 1.045 107 V HN -0.107 nan 8.190 nan 0.000 0.432 108 T N 2.168 116.445 114.554 -0.462 0.000 2.876 108 T HA 0.804 5.067 4.350 -0.145 0.000 0.289 108 T C -1.468 172.877 174.700 -0.593 0.000 1.014 108 T CA -0.301 61.579 62.100 -0.366 0.000 0.986 108 T CB 1.094 69.874 68.868 -0.146 0.000 1.021 108 T HN 0.576 nan 8.240 nan 0.000 0.458 109 F N 2.513 122.391 119.950 -0.121 0.000 2.508 109 F HA 0.442 4.882 4.527 -0.145 0.000 0.325 109 F C 0.429 176.303 175.800 0.125 0.000 1.090 109 F CA -1.055 56.844 58.000 -0.168 0.000 0.945 109 F CB 1.557 40.292 39.000 -0.442 0.000 1.156 109 F HN 0.449 nan 8.300 nan 0.000 0.463 110 D N 4.639 125.377 120.400 0.562 0.000 2.280 110 D HA 0.196 4.749 4.640 -0.145 0.000 0.243 110 D C -1.637 174.965 176.300 0.505 0.000 1.129 110 D CA -2.302 51.967 54.000 0.449 0.000 0.848 110 D CB 1.932 42.979 40.800 0.411 0.000 1.107 110 D HN 0.173 nan 8.370 nan 0.000 0.471 111 P HA -0.098 nan 4.420 nan 0.000 0.222 111 P C 0.545 177.972 177.300 0.211 0.000 1.147 111 P CA 0.620 63.868 63.100 0.247 0.000 0.790 111 P CB 0.491 32.289 31.700 0.163 0.000 0.780 112 N N -0.865 117.953 118.700 0.197 0.000 2.521 112 N HA -0.069 4.584 4.740 -0.145 0.000 0.188 112 N C 1.163 176.642 175.510 -0.052 0.000 1.146 112 N CA 0.635 53.736 53.050 0.085 0.000 0.893 112 N CB -0.408 38.109 38.487 0.049 0.000 0.975 112 N HN 0.438 nan 8.380 nan 0.000 0.451 113 H N -0.555 118.545 119.070 0.051 0.000 2.893 113 H HA 0.184 4.653 4.556 -0.145 0.000 0.270 113 H C -0.228 174.986 175.328 -0.190 0.000 1.095 113 H CA -0.368 55.588 56.048 -0.153 0.000 1.186 113 H CB 1.096 30.636 29.762 -0.371 0.000 1.562 113 H HN 0.060 nan 8.280 nan 0.000 0.536 114 L N 1.838 123.163 121.223 0.170 0.000 2.289 114 L HA 0.365 4.618 4.340 -0.145 0.000 0.285 114 L C -0.725 176.234 176.870 0.148 0.000 1.049 114 L CA -0.502 54.483 54.840 0.241 0.000 0.804 114 L CB 1.339 43.570 42.059 0.287 0.000 1.195 114 L HN -0.248 nan 8.230 nan 0.000 0.428 115 V N 6.317 126.316 119.914 0.142 0.000 2.444 115 V HA 0.396 4.429 4.120 -0.145 0.000 0.294 115 V C 0.043 176.217 176.094 0.133 0.000 1.022 115 V CA -0.669 61.698 62.300 0.111 0.000 0.850 115 V CB 1.494 33.352 31.823 0.058 0.000 0.992 115 V HN 0.632 nan 8.190 nan 0.000 0.426 116 L N 4.839 126.148 121.223 0.144 0.000 2.395 116 L HA 0.722 4.976 4.340 -0.145 0.000 0.269 116 L C 0.586 177.546 176.870 0.150 0.000 1.133 116 L CA 0.112 55.053 54.840 0.168 0.000 0.812 116 L CB 1.461 43.657 42.059 0.228 0.000 1.125 116 L HN 0.864 nan 8.230 nan 0.000 0.452 117 T N -1.315 113.331 114.554 0.153 0.000 2.843 117 T HA 0.604 4.867 4.350 -0.145 0.000 0.302 117 T C -0.446 174.339 174.700 0.141 0.000 1.232 117 T CA -0.817 61.366 62.100 0.138 0.000 1.009 117 T CB 1.742 70.692 68.868 0.137 0.000 1.254 117 T HN 0.594 nan 8.240 nan 0.000 0.504 118 A N 1.218 124.118 122.820 0.134 0.000 2.981 118 A HA 0.675 4.908 4.320 -0.145 0.000 0.280 118 A C 1.277 178.938 177.584 0.128 0.000 1.743 118 A CA 0.358 52.473 52.037 0.131 0.000 1.430 118 A CB -1.714 17.361 19.000 0.125 0.000 1.085 118 A HN 2.282 nan 8.150 nan 0.000 0.597 119 G N -0.147 108.723 108.800 0.116 0.000 2.746 119 G HA2 0.245 4.118 3.960 -0.145 0.000 0.685 119 G HA3 0.245 4.118 3.960 -0.145 0.000 0.685 119 G C 0.745 175.701 174.900 0.093 0.000 1.350 119 G CA -0.347 44.809 45.100 0.093 0.000 0.837 119 G HN 1.711 nan 8.290 nan 0.000 0.564 120 A N -0.665 122.192 122.820 0.063 0.000 2.119 120 A HA 0.286 4.519 4.320 -0.145 0.000 0.216 120 A C 2.502 180.174 177.584 0.147 0.000 1.152 120 A CA 2.530 54.616 52.037 0.082 0.000 0.708 120 A CB -0.537 18.471 19.000 0.014 0.000 0.805 120 A HN 1.423 nan 8.150 nan 0.000 0.460 121 T N -0.437 114.215 114.554 0.163 0.000 2.708 121 T HA -0.147 4.116 4.350 -0.145 0.000 0.266 121 T C 2.248 177.069 174.700 0.202 0.000 1.037 121 T CA 1.860 64.092 62.100 0.220 0.000 1.146 121 T CB -0.274 68.732 68.868 0.231 0.000 0.865 121 T HN 0.525 nan 8.240 nan 0.000 0.435 122 S N 0.622 116.427 115.700 0.175 0.000 2.406 122 S HA 0.064 4.447 4.470 -0.145 0.000 0.228 122 S C 2.286 176.989 174.600 0.171 0.000 1.020 122 S CA 1.050 59.350 58.200 0.167 0.000 0.965 122 S CB -0.385 62.905 63.200 0.151 0.000 0.798 122 S HN 0.499 nan 8.310 nan 0.000 0.488 123 A N 1.662 124.585 122.820 0.172 0.000 1.970 123 A HA 0.039 4.272 4.320 -0.145 0.000 0.216 123 A C 2.051 179.771 177.584 0.228 0.000 1.170 123 A CA 1.102 53.255 52.037 0.193 0.000 0.645 123 A CB -0.538 18.573 19.000 0.185 0.000 0.816 123 A HN 0.573 nan 8.150 nan 0.000 0.447 124 N N -0.232 118.592 118.700 0.206 0.000 2.171 124 N HA -0.135 4.518 4.740 -0.145 0.000 0.184 124 N C 1.771 177.372 175.510 0.150 0.000 1.021 124 N CA 1.401 54.564 53.050 0.188 0.000 0.854 124 N CB -0.278 38.340 38.487 0.218 0.000 0.994 124 N HN 0.760 nan 8.380 nan 0.000 0.426 125 E N 0.514 120.801 120.200 0.145 0.000 2.051 125 E HA -0.125 4.138 4.350 -0.145 0.000 0.192 125 E C 1.306 177.987 176.600 0.136 0.000 0.991 125 E CA 1.270 57.715 56.400 0.076 0.000 0.799 125 E CB 0.072 29.852 29.700 0.133 0.000 0.748 125 E HN 0.160 nan 8.360 nan 0.000 0.449 126 T N 0.377 115.062 114.554 0.219 0.000 2.720 126 T HA -0.167 4.096 4.350 -0.145 0.000 0.268 126 T C 1.349 176.109 174.700 0.100 0.000 1.037 126 T CA 1.279 63.504 62.100 0.209 0.000 1.144 126 T CB -0.401 68.546 68.868 0.130 0.000 0.864 126 T HN 0.193 nan 8.240 nan 0.000 0.444 127 F N 1.152 121.114 119.950 0.019 0.000 2.186 127 F HA -0.018 4.423 4.527 -0.144 0.000 0.299 127 F C 1.989 177.734 175.800 -0.093 0.000 1.090 127 F CA 0.556 58.523 58.000 -0.055 0.000 1.307 127 F CB -0.210 38.754 39.000 -0.060 0.000 1.019 127 F HN 0.074 nan 8.300 nan 0.000 0.489 128 I N -0.994 119.626 120.570 0.082 0.000 2.226 128 I HA -0.297 3.786 4.170 -0.145 0.000 0.245 128 I C 2.307 178.354 176.117 -0.118 0.000 1.100 128 I CA 1.462 62.718 61.300 -0.073 0.000 1.374 128 I CB -1.574 36.296 38.000 -0.217 0.000 1.057 128 I HN 0.045 nan 8.210 nan 0.000 0.413 129 F N 0.773 120.676 119.950 -0.080 0.000 2.269 129 F HA -0.195 4.246 4.527 -0.144 0.000 0.301 129 F C 2.711 178.421 175.800 -0.150 0.000 1.082 129 F CA 1.049 58.982 58.000 -0.112 0.000 1.360 129 F CB -0.874 38.051 39.000 -0.124 0.000 1.041 129 F HN 0.117 nan 8.300 nan 0.000 0.512 130 C N -0.312 118.967 119.300 -0.036 0.000 2.485 130 C HA 0.036 4.409 4.460 -0.145 0.000 0.277 130 C C 2.660 177.529 174.990 -0.202 0.000 1.376 130 C CA 0.642 59.548 59.018 -0.186 0.000 1.759 130 C CB -1.099 26.392 27.740 -0.416 0.000 1.970 130 C HN 0.560 nan 8.230 nan 0.000 0.509 131 L N -1.120 119.994 121.223 -0.181 0.000 2.500 131 L HA 0.519 4.772 4.340 -0.145 0.000 0.219 131 L C 0.741 177.558 176.870 -0.088 0.000 1.057 131 L CA 0.473 55.204 54.840 -0.181 0.000 0.854 131 L CB -0.250 41.667 42.059 -0.236 0.000 1.078 131 L HN 0.071 nan 8.230 nan 0.000 0.480 132 A N 1.112 123.893 122.820 -0.065 0.000 2.318 132 A HA 0.538 4.771 4.320 -0.145 0.000 0.317 132 A C -1.079 176.483 177.584 -0.037 0.000 1.159 132 A CA -0.674 51.335 52.037 -0.047 0.000 0.799 132 A CB 0.623 19.588 19.000 -0.058 0.000 1.194 132 A HN 0.262 nan 8.150 nan 0.000 0.479 133 D N 2.683 123.072 120.400 -0.018 0.000 2.329 133 D HA 0.332 4.886 4.640 -0.145 0.000 0.246 133 D C -2.366 173.925 176.300 -0.016 0.000 1.111 133 D CA -0.884 53.114 54.000 -0.004 0.000 0.941 133 D CB 0.579 41.379 40.800 -0.001 0.000 1.169 133 D HN 0.219 nan 8.370 nan 0.000 0.441 134 P HA 0.018 nan 4.420 nan 0.000 0.267 134 P C 0.912 178.203 177.300 -0.016 0.000 1.195 134 P CA 0.831 63.921 63.100 -0.016 0.000 0.773 134 P CB 0.448 32.149 31.700 0.001 0.000 0.837 135 G N 0.479 109.267 108.800 -0.021 0.000 2.304 135 G HA2 -0.252 3.621 3.960 -0.145 0.000 0.252 135 G HA3 -0.252 3.621 3.960 -0.145 0.000 0.252 135 G C 0.344 175.233 174.900 -0.019 0.000 1.014 135 G CA 0.036 45.126 45.100 -0.017 0.000 0.619 135 G HN 0.574 nan 8.290 nan 0.000 0.525 136 E N 0.359 120.547 120.200 -0.021 0.000 2.620 136 E HA 0.620 4.884 4.350 -0.145 0.000 0.255 136 E C 0.400 176.986 176.600 -0.024 0.000 1.346 136 E CA 0.111 56.502 56.400 -0.016 0.000 1.013 136 E CB 0.912 30.605 29.700 -0.011 0.000 1.131 136 E HN 1.015 nan 8.360 nan 0.000 0.608 137 A N 0.138 122.950 122.820 -0.013 0.000 2.556 137 A HA 0.579 4.812 4.320 -0.145 0.000 0.294 137 A C -1.474 176.104 177.584 -0.010 0.000 1.091 137 A CA -0.614 51.411 52.037 -0.020 0.000 0.704 137 A CB 2.049 21.043 19.000 -0.011 0.000 1.300 137 A HN 0.271 nan 8.150 nan 0.000 0.406 138 V N 1.634 121.525 119.914 -0.039 0.000 2.789 138 V HA 0.654 4.687 4.120 -0.145 0.000 0.311 138 V C -1.250 174.816 176.094 -0.046 0.000 1.073 138 V CA -0.775 61.500 62.300 -0.042 0.000 0.921 138 V CB 1.726 33.487 31.823 -0.103 0.000 1.009 138 V HN 0.805 nan 8.190 nan 0.000 0.426 139 L N 6.870 128.091 121.223 -0.003 0.000 2.289 139 L HA 0.616 4.869 4.340 -0.145 0.000 0.285 139 L C -0.671 176.169 176.870 -0.051 0.000 1.049 139 L CA -0.351 54.493 54.840 0.006 0.000 0.804 139 L CB 1.430 43.551 42.059 0.104 0.000 1.195 139 L HN 0.493 nan 8.230 nan 0.000 0.428 140 I N 4.146 124.671 120.570 -0.074 0.000 2.512 140 I HA 0.332 4.415 4.170 -0.145 0.000 0.287 140 I C -2.446 173.698 176.117 0.045 0.000 1.069 140 I CA -2.073 59.177 61.300 -0.084 0.000 1.056 140 I CB 2.607 40.430 38.000 -0.294 0.000 1.229 140 I HN 0.290 nan 8.210 nan 0.000 0.429 141 P HA 0.083 nan 4.420 nan 0.000 0.268 141 P C -0.433 176.971 177.300 0.174 0.000 1.204 141 P CA -0.023 63.125 63.100 0.081 0.000 0.768 141 P CB 0.541 32.273 31.700 0.052 0.000 0.842 142 T N 1.038 115.658 114.554 0.111 0.000 2.925 142 T HA 0.622 4.885 4.350 -0.145 0.000 0.285 142 T C -2.587 172.089 174.700 -0.040 0.000 1.021 142 T CA -2.708 59.416 62.100 0.040 0.000 1.042 142 T CB 1.258 70.148 68.868 0.036 0.000 1.037 142 T HN 0.128 nan 8.240 nan 0.000 0.481 143 P HA 0.286 nan 4.420 nan 0.000 0.274 143 P C -1.374 175.777 177.300 -0.248 0.000 1.237 143 P CA -0.217 62.672 63.100 -0.351 0.000 0.793 143 P CB 0.279 31.618 31.700 -0.601 0.000 0.977 144 Y N -0.972 119.260 120.300 -0.112 0.000 2.644 144 Y HA 0.474 4.938 4.550 -0.143 0.000 0.338 144 Y C -0.778 175.062 175.900 -0.099 0.000 1.119 144 Y CA -2.402 55.681 58.100 -0.029 0.000 1.060 144 Y CB -0.192 38.396 38.460 0.212 0.000 1.294 144 Y HN 0.289 nan 8.280 nan 0.000 0.472 145 Y N 4.630 124.906 120.300 -0.039 0.000 2.729 145 Y HA 0.263 4.725 4.550 -0.146 0.000 0.331 145 Y C -1.905 173.871 175.900 -0.208 0.000 1.208 145 Y CA -2.508 55.358 58.100 -0.390 0.000 1.521 145 Y CB 0.623 38.613 38.460 -0.784 0.000 1.233 145 Y HN 0.508 nan 8.280 nan 0.000 0.539 146 P HA -0.158 nan 4.420 nan 0.000 0.217 146 P C 1.456 178.357 177.300 -0.665 0.000 1.148 146 P CA 2.459 65.208 63.100 -0.585 0.000 0.828 146 P CB 0.079 31.258 31.700 -0.868 0.000 0.783 147 G N -1.802 106.016 108.800 -1.635 0.000 2.498 147 G HA2 -0.243 3.630 3.960 -0.145 0.000 0.219 147 G HA3 -0.243 3.630 3.960 -0.145 0.000 0.219 147 G C 1.078 175.753 174.900 -0.376 0.000 1.119 147 G CA 0.111 44.616 45.100 -0.990 0.000 0.766 147 G HN 0.127 nan 8.290 nan 0.000 0.552 148 F N 1.828 121.537 119.950 -0.403 0.000 2.171 148 F HA -0.022 4.419 4.527 -0.145 0.000 0.300 148 F C 2.263 177.995 175.800 -0.113 0.000 1.090 148 F CA 0.552 58.449 58.000 -0.172 0.000 1.293 148 F CB -0.368 38.440 39.000 -0.320 0.000 1.013 148 F HN 0.142 nan 8.300 nan 0.000 0.486 149 D N -0.464 120.030 120.400 0.157 0.000 2.149 149 D HA -0.186 4.367 4.640 -0.145 0.000 0.198 149 D C 2.433 178.765 176.300 0.053 0.000 0.990 149 D CA 1.018 55.082 54.000 0.106 0.000 0.839 149 D CB -0.281 40.617 40.800 0.163 0.000 0.948 149 D HN 0.281 nan 8.370 nan 0.000 0.460 150 R N 0.689 121.218 120.500 0.049 0.000 2.052 150 R HA -0.093 4.160 4.340 -0.145 0.000 0.224 150 R C 1.511 177.917 176.300 0.177 0.000 1.149 150 R CA 1.066 57.188 56.100 0.036 0.000 0.962 150 R CB 0.068 30.333 30.300 -0.059 0.000 0.856 150 R HN -0.049 nan 8.270 nan 0.000 0.433 151 D N 1.363 121.880 120.400 0.195 0.000 2.126 151 D HA -0.213 4.340 4.640 -0.145 0.000 0.190 151 D C 1.970 178.346 176.300 0.128 0.000 1.001 151 D CA 1.637 55.770 54.000 0.221 0.000 0.841 151 D CB -0.299 40.681 40.800 0.300 0.000 0.949 151 D HN 0.351 nan 8.370 nan 0.000 0.446 152 L N -0.390 120.875 121.223 0.070 0.000 2.509 152 L HA 0.088 4.341 4.340 -0.145 0.000 0.222 152 L C 2.040 178.851 176.870 -0.099 0.000 1.123 152 L CA 0.561 55.362 54.840 -0.065 0.000 0.856 152 L CB -0.047 41.915 42.059 -0.161 0.000 0.985 152 L HN -0.063 nan 8.230 nan 0.000 0.456 153 K N -1.421 118.970 120.400 -0.014 0.000 2.403 153 K HA -0.019 4.214 4.320 -0.145 0.000 0.199 153 K C 1.699 178.351 176.600 0.087 0.000 1.199 153 K CA -0.027 56.255 56.287 -0.009 0.000 0.924 153 K CB -0.188 32.309 32.500 -0.005 0.000 1.137 153 K HN 0.059 nan 8.250 nan 0.000 0.510 154 W N 3.618 124.876 121.300 -0.070 0.000 2.290 154 W HA -0.227 4.346 4.660 -0.144 0.000 0.323 154 W C 1.443 177.940 176.519 -0.037 0.000 1.260 154 W CA 1.906 59.222 57.345 -0.047 0.000 1.266 154 W CB -0.093 29.348 29.460 -0.033 0.000 1.149 154 W HN -0.054 nan 8.180 nan 0.000 0.482 155 R N -1.612 118.897 120.500 0.016 0.000 2.335 155 R HA 0.094 4.347 4.340 -0.145 0.000 0.210 155 R C 1.973 178.256 176.300 -0.027 0.000 0.892 155 R CA 1.126 57.180 56.100 -0.076 0.000 1.048 155 R CB -0.401 29.850 30.300 -0.081 0.000 1.067 155 R HN 0.257 nan 8.270 nan 0.000 0.524 156 T N -2.726 111.653 114.554 -0.292 0.000 3.051 156 T HA 0.122 4.386 4.350 -0.145 0.000 0.255 156 T C 1.597 176.190 174.700 -0.178 0.000 1.085 156 T CA 0.723 62.520 62.100 -0.506 0.000 1.109 156 T CB 0.431 68.837 68.868 -0.770 0.000 0.921 156 T HN 0.316 nan 8.240 nan 0.000 0.488 157 G N 1.026 109.770 108.800 -0.093 0.000 2.166 157 G HA2 -0.239 3.635 3.960 -0.145 0.000 0.260 157 G HA3 -0.239 3.635 3.960 -0.145 0.000 0.260 157 G C 0.131 174.995 174.900 -0.060 0.000 0.986 157 G CA 0.265 45.340 45.100 -0.042 0.000 0.683 157 G HN 0.735 nan 8.290 nan 0.000 0.527 158 V N 0.531 120.383 119.914 -0.103 0.000 2.785 158 V HA 0.533 4.566 4.120 -0.145 0.000 0.300 158 V C 0.431 176.477 176.094 -0.081 0.000 1.062 158 V CA -0.660 61.582 62.300 -0.096 0.000 1.029 158 V CB 1.741 33.482 31.823 -0.136 0.000 1.024 158 V HN 0.293 nan 8.190 nan 0.000 0.477 159 E N 3.099 123.258 120.200 -0.068 0.000 2.202 159 E HA 0.488 4.751 4.350 -0.145 0.000 0.272 159 E C -0.612 175.937 176.600 -0.084 0.000 0.951 159 E CA -0.524 55.838 56.400 -0.064 0.000 0.813 159 E CB 2.454 32.128 29.700 -0.043 0.000 1.151 159 E HN 0.668 nan 8.360 nan 0.000 0.398 160 I N -1.236 119.275 120.570 -0.098 0.000 2.354 160 I HA 0.438 4.521 4.170 -0.145 0.000 0.292 160 I C -0.504 175.561 176.117 -0.086 0.000 0.989 160 I CA -1.021 60.202 61.300 -0.128 0.000 1.188 160 I CB 1.374 39.251 38.000 -0.205 0.000 1.342 160 I HN -0.052 nan 8.210 nan 0.000 0.457 161 V N 8.076 127.949 119.914 -0.068 0.000 2.347 161 V HA 0.392 4.425 4.120 -0.145 0.000 0.280 161 V C -1.947 174.106 176.094 -0.067 0.000 1.021 161 V CA -1.602 60.669 62.300 -0.048 0.000 0.847 161 V CB 1.409 33.222 31.823 -0.016 0.000 0.990 161 V HN 0.711 nan 8.190 nan 0.000 0.444 162 P HA 0.230 nan 4.420 nan 0.000 0.271 162 P C -0.571 176.521 177.300 -0.347 0.000 1.220 162 P CA 0.064 63.053 63.100 -0.185 0.000 0.768 162 P CB 1.072 32.634 31.700 -0.231 0.000 0.848 163 I N 4.656 125.100 120.570 -0.209 0.000 2.307 163 I HA 0.163 4.247 4.170 -0.145 0.000 0.287 163 I C 1.109 177.147 176.117 -0.131 0.000 1.054 163 I CA -0.767 60.438 61.300 -0.159 0.000 1.218 163 I CB 0.015 37.979 38.000 -0.061 0.000 1.398 163 I HN 0.296 nan 8.210 nan 0.000 0.475 164 H N 4.720 123.822 119.070 0.054 0.000 2.848 164 H HA 0.194 4.663 4.556 -0.145 0.000 0.341 164 H C -0.427 174.941 175.328 0.068 0.000 1.060 164 H CA -0.178 55.911 56.048 0.068 0.000 1.444 164 H CB 1.056 30.860 29.762 0.070 0.000 1.446 164 H HN 0.512 nan 8.280 nan 0.000 0.583 165 C N 2.584 122.030 119.300 0.242 0.000 2.547 165 C HA 0.461 4.835 4.460 -0.145 0.000 0.313 165 C C 0.453 175.593 174.990 0.250 0.000 1.191 165 C CA -0.811 58.329 59.018 0.203 0.000 1.474 165 C CB 1.341 29.210 27.740 0.216 0.000 2.081 165 C HN 0.937 nan 8.230 nan 0.000 0.476 166 T N -1.283 113.283 114.554 0.019 0.000 2.926 166 T HA 0.443 4.706 4.350 -0.145 0.000 0.289 166 T C 0.913 175.099 174.700 -0.858 0.000 1.054 166 T CA -0.098 61.867 62.100 -0.226 0.000 1.015 166 T CB 1.409 70.220 68.868 -0.095 0.000 1.167 166 T HN 0.722 nan 8.240 nan 0.000 0.526 167 S N 0.368 115.404 115.700 -1.106 0.000 2.474 167 S HA -0.097 4.287 4.470 -0.145 0.000 0.235 167 S C 1.946 176.313 174.600 -0.389 0.000 0.997 167 S CA 0.846 58.419 58.200 -1.045 0.000 0.949 167 S CB -1.014 61.988 63.200 -0.330 0.000 0.766 167 S HN 0.625 nan 8.310 nan 0.000 0.517 168 S N 3.863 119.415 115.700 -0.247 0.000 2.369 168 S HA -0.169 4.214 4.470 -0.145 0.000 0.225 168 S C 1.611 176.151 174.600 -0.101 0.000 1.043 168 S CA 1.715 59.846 58.200 -0.115 0.000 1.074 168 S CB -0.615 62.538 63.200 -0.078 0.000 0.962 168 S HN 0.953 nan 8.310 nan 0.000 0.433 169 N N 0.445 119.073 118.700 -0.120 0.000 2.376 169 N HA 0.229 4.882 4.740 -0.145 0.000 0.249 169 N C 0.590 176.059 175.510 -0.069 0.000 1.140 169 N CA 0.619 53.627 53.050 -0.069 0.000 0.870 169 N CB 0.046 38.508 38.487 -0.042 0.000 1.124 169 N HN 0.470 nan 8.380 nan 0.000 0.505 170 G N 0.602 109.325 108.800 -0.127 0.000 2.221 170 G HA2 -0.316 3.558 3.960 -0.145 0.000 0.265 170 G HA3 -0.316 3.558 3.960 -0.145 0.000 0.265 170 G C 0.030 174.958 174.900 0.046 0.000 1.041 170 G CA -0.032 45.040 45.100 -0.047 0.000 0.807 170 G HN 0.322 nan 8.290 nan 0.000 0.502 171 F N -2.077 117.848 119.950 -0.042 0.000 3.084 171 F HA -0.234 4.201 4.527 -0.154 0.000 0.286 171 F C 1.381 177.145 175.800 -0.060 0.000 0.855 171 F CA 1.540 59.494 58.000 -0.076 0.000 1.091 171 F CB -1.879 37.028 39.000 -0.156 0.000 1.177 171 F HN 0.615 nan 8.300 nan 0.000 0.542 172 Q N -0.026 119.820 119.800 0.077 0.000 2.318 172 Q HA 0.560 4.813 4.340 -0.145 0.000 0.222 172 Q C 0.530 176.550 176.000 0.033 0.000 1.003 172 Q CA -0.750 55.082 55.803 0.048 0.000 0.936 172 Q CB 1.291 30.043 28.738 0.024 0.000 1.204 172 Q HN 0.318 nan 8.270 nan 0.000 0.524 173 I N 1.529 122.108 120.570 0.016 0.000 2.371 173 I HA 0.130 4.213 4.170 -0.145 0.000 0.290 173 I C 0.388 176.492 176.117 -0.022 0.000 1.028 173 I CA -0.190 61.107 61.300 -0.005 0.000 1.345 173 I CB 0.993 38.984 38.000 -0.016 0.000 1.407 173 I HN 0.608 nan 8.210 nan 0.000 0.501 174 T N 0.576 115.109 114.554 -0.035 0.000 2.918 174 T HA 0.339 4.602 4.350 -0.145 0.000 0.286 174 T C 0.748 175.397 174.700 -0.085 0.000 1.026 174 T CA -0.815 61.259 62.100 -0.043 0.000 1.031 174 T CB 1.912 70.765 68.868 -0.025 0.000 1.046 174 T HN 0.597 nan 8.240 nan 0.000 0.479 175 E N 0.765 120.919 120.200 -0.077 0.000 2.130 175 E HA -0.153 4.110 4.350 -0.145 0.000 0.196 175 E C 1.896 178.429 176.600 -0.112 0.000 0.998 175 E CA 1.700 58.035 56.400 -0.109 0.000 0.806 175 E CB -0.324 29.345 29.700 -0.051 0.000 0.738 175 E HN 0.736 nan 8.360 nan 0.000 0.459 176 T N 0.798 115.316 114.554 -0.061 0.000 2.674 176 T HA -0.184 4.079 4.350 -0.145 0.000 0.265 176 T C 2.012 176.688 174.700 -0.041 0.000 1.039 176 T CA 1.376 63.456 62.100 -0.034 0.000 1.150 176 T CB -0.264 68.599 68.868 -0.009 0.000 0.864 176 T HN 0.284 nan 8.240 nan 0.000 0.427 177 A N 1.069 123.861 122.820 -0.047 0.000 1.933 177 A HA -0.001 4.232 4.320 -0.145 0.000 0.218 177 A C 2.328 179.851 177.584 -0.101 0.000 1.175 177 A CA 1.206 53.222 52.037 -0.035 0.000 0.628 177 A CB -0.846 18.143 19.000 -0.017 0.000 0.814 177 A HN 0.470 nan 8.150 nan 0.000 0.444 178 L N -1.202 119.879 121.223 -0.237 0.000 1.994 178 L HA -0.193 4.060 4.340 -0.145 0.000 0.208 178 L C 2.728 179.396 176.870 -0.336 0.000 1.071 178 L CA 1.773 56.316 54.840 -0.495 0.000 0.745 178 L CB -0.536 40.889 42.059 -1.057 0.000 0.892 178 L HN 0.324 nan 8.230 nan 0.000 0.431 179 E N 0.211 120.292 120.200 -0.199 0.000 2.077 179 E HA -0.253 4.010 4.350 -0.145 0.000 0.193 179 E C 1.993 178.671 176.600 0.130 0.000 0.989 179 E CA 1.266 57.710 56.400 0.074 0.000 0.800 179 E CB -0.019 29.723 29.700 0.069 0.000 0.746 179 E HN 0.364 nan 8.360 nan 0.000 0.452 180 E N -0.496 119.738 120.200 0.057 0.000 2.058 180 E HA -0.222 4.041 4.350 -0.145 0.000 0.194 180 E C 1.898 178.546 176.600 0.081 0.000 0.997 180 E CA 1.180 57.622 56.400 0.070 0.000 0.801 180 E CB -0.174 29.562 29.700 0.060 0.000 0.746 180 E HN 0.267 nan 8.360 nan 0.000 0.450 181 A N 0.117 122.977 122.820 0.066 0.000 1.930 181 A HA -0.192 4.041 4.320 -0.145 0.000 0.217 181 A C 2.032 179.702 177.584 0.144 0.000 1.175 181 A CA 1.393 53.467 52.037 0.061 0.000 0.627 181 A CB -0.846 18.163 19.000 0.015 0.000 0.815 181 A HN 0.569 nan 8.150 nan 0.000 0.443 182 Y N 0.039 120.398 120.300 0.099 0.000 2.352 182 Y HA -0.119 4.344 4.550 -0.145 0.000 0.292 182 Y C 2.361 178.318 175.900 0.095 0.000 1.136 182 Y CA 1.952 60.143 58.100 0.152 0.000 1.227 182 Y CB -0.244 38.407 38.460 0.319 0.000 0.991 182 Y HN 0.351 nan 8.280 nan 0.000 0.545 183 Q N -0.009 119.826 119.800 0.059 0.000 2.230 183 Q HA -0.127 4.126 4.340 -0.145 0.000 0.202 183 Q C 2.073 178.037 176.000 -0.060 0.000 0.963 183 Q CA 1.406 57.191 55.803 -0.029 0.000 0.866 183 Q CB -0.088 28.677 28.738 0.045 0.000 0.931 183 Q HN 0.394 nan 8.270 nan 0.000 0.452 184 E N -0.324 119.864 120.200 -0.021 0.000 2.152 184 E HA -0.046 4.217 4.350 -0.145 0.000 0.192 184 E C 1.536 178.104 176.600 -0.054 0.000 0.983 184 E CA 1.178 57.568 56.400 -0.016 0.000 0.818 184 E CB -0.271 29.440 29.700 0.018 0.000 0.758 184 E HN 0.315 nan 8.360 nan 0.000 0.467 185 A N 1.177 123.940 122.820 -0.095 0.000 1.841 185 A HA -0.163 4.070 4.320 -0.145 0.000 0.214 185 A C 2.102 179.585 177.584 -0.169 0.000 1.195 185 A CA 1.574 53.538 52.037 -0.121 0.000 0.611 185 A CB -0.679 18.241 19.000 -0.133 0.000 0.835 185 A HN 0.263 nan 8.150 nan 0.000 0.443 186 E N -0.322 119.701 120.200 -0.295 0.000 2.147 186 E HA -0.274 3.989 4.350 -0.145 0.000 0.199 186 E C 2.028 178.554 176.600 -0.123 0.000 1.005 186 E CA 1.754 58.011 56.400 -0.239 0.000 0.810 186 E CB -0.194 29.332 29.700 -0.291 0.000 0.736 186 E HN 0.543 nan 8.360 nan 0.000 0.460 187 K N 0.904 121.246 120.400 -0.097 0.000 2.057 187 K HA -0.100 4.133 4.320 -0.145 0.000 0.207 187 K C 1.743 178.318 176.600 -0.041 0.000 1.049 187 K CA 1.141 57.397 56.287 -0.052 0.000 0.931 187 K CB 0.025 32.505 32.500 -0.032 0.000 0.714 187 K HN -0.104 nan 8.250 nan 0.000 0.440 188 R N 0.632 121.105 120.500 -0.045 0.000 2.363 188 R HA 0.161 4.415 4.340 -0.145 0.000 0.236 188 R C -0.343 175.936 176.300 -0.036 0.000 0.966 188 R CA 0.095 56.176 56.100 -0.032 0.000 1.100 188 R CB -0.145 30.140 30.300 -0.025 0.000 1.125 188 R HN 0.295 nan 8.270 nan 0.000 0.514 189 N N 0.884 119.556 118.700 -0.047 0.000 2.696 189 N HA -0.219 4.434 4.740 -0.145 0.000 0.249 189 N C -0.808 174.679 175.510 -0.038 0.000 1.090 189 N CA 0.939 53.963 53.050 -0.043 0.000 0.716 189 N CB -0.956 37.515 38.487 -0.027 0.000 1.020 189 N HN 0.310 nan 8.380 nan 0.000 0.548 190 L N 0.453 121.647 121.223 -0.047 0.000 2.292 190 L HA 0.307 4.560 4.340 -0.145 0.000 0.284 190 L C 1.060 177.914 176.870 -0.028 0.000 1.065 190 L CA -0.675 54.145 54.840 -0.033 0.000 0.806 190 L CB 1.037 43.078 42.059 -0.031 0.000 1.175 190 L HN -0.037 nan 8.230 nan 0.000 0.431 191 R N 2.704 123.201 120.500 -0.005 0.000 2.210 191 R HA 0.299 4.552 4.340 -0.145 0.000 0.338 191 R C -1.103 175.224 176.300 0.045 0.000 1.062 191 R CA -0.309 55.802 56.100 0.019 0.000 0.902 191 R CB 0.567 30.878 30.300 0.019 0.000 1.050 191 R HN 0.393 nan 8.270 nan 0.000 0.461 192 V N 6.982 126.953 119.914 0.096 0.000 2.470 192 V HA 0.094 4.128 4.120 -0.145 0.000 0.276 192 V C 0.688 176.850 176.094 0.112 0.000 1.040 192 V CA -0.041 62.341 62.300 0.136 0.000 1.008 192 V CB 1.288 33.292 31.823 0.302 0.000 0.990 192 V HN 0.799 nan 8.190 nan 0.000 0.477 193 K N 3.330 123.781 120.400 0.085 0.000 2.334 193 K HA 0.376 4.609 4.320 -0.145 0.000 0.195 193 K C 0.719 177.408 176.600 0.147 0.000 1.045 193 K CA 0.758 57.107 56.287 0.104 0.000 1.004 193 K CB 0.868 33.404 32.500 0.061 0.000 0.837 193 K HN 0.833 nan 8.250 nan 0.000 0.510 194 G N -0.246 108.616 108.800 0.103 0.000 2.342 194 G HA2 0.348 4.222 3.960 -0.145 0.000 0.297 194 G HA3 0.348 4.222 3.960 -0.145 0.000 0.297 194 G C -1.791 173.152 174.900 0.071 0.000 1.313 194 G CA -0.732 44.434 45.100 0.110 0.000 0.830 194 G HN -0.167 nan 8.290 nan 0.000 0.506 195 V N 0.506 120.462 119.914 0.069 0.000 2.555 195 V HA 0.712 4.746 4.120 -0.145 0.000 0.302 195 V C -0.245 175.846 176.094 -0.006 0.000 1.038 195 V CA -0.751 61.577 62.300 0.047 0.000 0.887 195 V CB 1.654 33.539 31.823 0.104 0.000 0.991 195 V HN 0.763 nan 8.190 nan 0.000 0.434 196 L N 6.332 127.512 121.223 -0.071 0.000 2.319 196 L HA 0.806 5.059 4.340 -0.145 0.000 0.281 196 L C -0.711 176.110 176.870 -0.082 0.000 1.005 196 L CA -0.516 54.250 54.840 -0.125 0.000 0.828 196 L CB 1.565 43.461 42.059 -0.273 0.000 1.227 196 L HN 0.654 nan 8.230 nan 0.000 0.415 197 V N 0.679 120.586 119.914 -0.012 0.000 2.960 197 V HA 0.665 4.698 4.120 -0.145 0.000 0.315 197 V C -0.172 175.986 176.094 0.107 0.000 1.087 197 V CA -0.482 61.846 62.300 0.047 0.000 0.982 197 V CB 1.811 33.661 31.823 0.046 0.000 1.039 197 V HN 0.693 nan 8.190 nan 0.000 0.437 198 T N 3.632 118.274 114.554 0.147 0.000 2.772 198 T HA 0.519 4.782 4.350 -0.145 0.000 0.288 198 T C -0.519 174.273 174.700 0.153 0.000 0.994 198 T CA -0.048 62.164 62.100 0.187 0.000 0.951 198 T CB 0.423 69.428 68.868 0.228 0.000 0.933 198 T HN 0.942 nan 8.240 nan 0.000 0.447 199 N N 4.337 123.148 118.700 0.185 0.000 2.549 199 N HA 0.415 5.069 4.740 -0.145 0.000 0.281 199 N C -3.073 172.605 175.510 0.281 0.000 1.084 199 N CA -1.889 51.292 53.050 0.217 0.000 0.862 199 N CB 1.668 40.281 38.487 0.211 0.000 1.333 199 N HN 0.144 nan 8.380 nan 0.000 0.523 200 P HA 0.038 nan 4.420 nan 0.000 0.269 200 P C -0.487 176.876 177.300 0.105 0.000 1.215 200 P CA -0.192 62.985 63.100 0.127 0.000 0.780 200 P CB 0.622 32.342 31.700 0.033 0.000 0.898 201 S N 1.972 117.695 115.700 0.039 0.000 2.548 201 S HA 0.203 4.586 4.470 -0.145 0.000 0.277 201 S C -0.029 174.541 174.600 -0.051 0.000 1.315 201 S CA -0.279 57.919 58.200 -0.003 0.000 1.050 201 S CB -0.573 62.590 63.200 -0.063 0.000 0.918 201 S HN 0.419 nan 8.310 nan 0.000 0.497 202 N N 3.878 122.520 118.700 -0.097 0.000 2.372 202 N HA 0.499 5.152 4.740 -0.145 0.000 0.285 202 N C -2.079 173.208 175.510 -0.371 0.000 1.008 202 N CA -2.268 50.612 53.050 -0.283 0.000 0.880 202 N CB 2.072 40.426 38.487 -0.222 0.000 1.239 202 N HN 0.363 nan 8.380 nan 0.000 0.484 203 P HA 0.109 nan 4.420 nan 0.000 0.261 203 P C 0.937 177.903 177.300 -0.557 0.000 1.268 203 P CA 0.178 62.791 63.100 -0.810 0.000 0.833 203 P CB 0.499 31.733 31.700 -0.776 0.000 1.231 204 L N -0.344 120.538 121.223 -0.569 0.000 2.056 204 L HA 0.034 4.287 4.340 -0.145 0.000 0.207 204 L C 1.695 178.592 176.870 0.046 0.000 1.078 204 L CA 1.493 56.093 54.840 -0.399 0.000 0.749 204 L CB -1.528 40.297 42.059 -0.390 0.000 0.901 204 L HN 0.133 nan 8.230 nan 0.000 0.433 205 G N 1.113 109.989 108.800 0.126 0.000 2.212 205 G HA2 -0.242 3.632 3.960 -0.145 0.000 0.255 205 G HA3 -0.242 3.632 3.960 -0.145 0.000 0.255 205 G C 0.211 175.108 174.900 -0.004 0.000 1.062 205 G CA 0.354 45.506 45.100 0.087 0.000 0.815 205 G HN 0.488 nan 8.290 nan 0.000 0.497 206 T N -2.175 112.367 114.554 -0.019 0.000 2.900 206 T HA 0.770 5.033 4.350 -0.145 0.000 0.295 206 T C 0.181 174.873 174.700 -0.014 0.000 1.044 206 T CA 0.232 62.319 62.100 -0.022 0.000 0.995 206 T CB 2.154 71.029 68.868 0.012 0.000 1.072 206 T HN 1.170 nan 8.240 nan 0.000 0.473 207 T N 1.221 115.768 114.554 -0.012 0.000 2.910 207 T HA 0.527 4.790 4.350 -0.145 0.000 0.293 207 T C 0.493 175.211 174.700 0.030 0.000 1.015 207 T CA -0.956 61.172 62.100 0.046 0.000 1.094 207 T CB 0.365 69.266 68.868 0.055 0.000 0.968 207 T HN 0.707 nan 8.240 nan 0.000 0.521 208 M N 3.194 122.818 119.600 0.040 0.000 2.217 208 M HA 0.213 4.606 4.480 -0.145 0.000 0.354 208 M C 1.026 177.307 176.300 -0.033 0.000 1.225 208 M CA -0.547 54.756 55.300 0.004 0.000 1.137 208 M CB 1.050 33.653 32.600 0.004 0.000 1.576 208 M HN 1.000 nan 8.290 nan 0.000 0.461 209 T N -0.231 114.308 114.554 -0.026 0.000 2.868 209 T HA 0.208 4.471 4.350 -0.145 0.000 0.292 209 T C 1.001 175.667 174.700 -0.058 0.000 1.028 209 T CA -0.603 61.477 62.100 -0.034 0.000 1.059 209 T CB 1.173 70.037 68.868 -0.008 0.000 0.991 209 T HN 0.818 nan 8.240 nan 0.000 0.531 210 R N 1.391 121.852 120.500 -0.064 0.000 2.105 210 R HA -0.144 4.109 4.340 -0.145 0.000 0.239 210 R C 2.152 178.448 176.300 -0.007 0.000 1.135 210 R CA 2.106 58.144 56.100 -0.105 0.000 0.967 210 R CB -0.521 29.751 30.300 -0.046 0.000 0.861 210 R HN 0.849 nan 8.270 nan 0.000 0.442 211 N N -0.161 118.586 118.700 0.078 0.000 2.166 211 N HA -0.163 4.490 4.740 -0.145 0.000 0.186 211 N C 1.451 177.009 175.510 0.081 0.000 1.019 211 N CA 1.323 54.452 53.050 0.132 0.000 0.856 211 N CB 0.018 38.552 38.487 0.077 0.000 0.993 211 N HN 0.367 nan 8.380 nan 0.000 0.426 212 E N 0.774 120.989 120.200 0.024 0.000 2.110 212 E HA -0.133 4.130 4.350 -0.145 0.000 0.193 212 E C 1.977 178.574 176.600 -0.006 0.000 0.988 212 E CA 0.680 57.085 56.400 0.008 0.000 0.804 212 E CB -0.004 29.694 29.700 -0.003 0.000 0.745 212 E HN 0.357 nan 8.360 nan 0.000 0.458 213 L N -0.151 121.035 121.223 -0.061 0.000 2.017 213 L HA -0.205 4.048 4.340 -0.145 0.000 0.208 213 L C 2.364 179.176 176.870 -0.097 0.000 1.073 213 L CA 1.140 55.906 54.840 -0.122 0.000 0.745 213 L CB -0.469 41.440 42.059 -0.250 0.000 0.894 213 L HN 0.161 nan 8.230 nan 0.000 0.432 214 Y N -0.335 119.954 120.300 -0.018 0.000 2.181 214 Y HA -0.269 4.194 4.550 -0.145 0.000 0.288 214 Y C 2.303 178.206 175.900 0.004 0.000 1.146 214 Y CA 1.284 59.377 58.100 -0.013 0.000 1.164 214 Y CB -0.577 37.872 38.460 -0.020 0.000 0.982 214 Y HN 0.095 nan 8.280 nan 0.000 0.515 215 L N -0.217 121.099 121.223 0.156 0.000 2.042 215 L HA -0.192 4.061 4.340 -0.145 0.000 0.210 215 L C 1.882 178.813 176.870 0.102 0.000 1.076 215 L CA 1.723 56.621 54.840 0.097 0.000 0.749 215 L CB -0.951 41.135 42.059 0.045 0.000 0.893 215 L HN 0.223 nan 8.230 nan 0.000 0.432 216 L N -1.360 119.912 121.223 0.082 0.000 2.072 216 L HA -0.168 4.085 4.340 -0.145 0.000 0.205 216 L C 2.533 179.474 176.870 0.120 0.000 1.079 216 L CA 1.012 55.916 54.840 0.107 0.000 0.752 216 L CB -0.458 41.636 42.059 0.058 0.000 0.906 216 L HN 0.283 nan 8.230 nan 0.000 0.436 217 L N -1.011 120.261 121.223 0.081 0.000 2.131 217 L HA -0.210 4.043 4.340 -0.145 0.000 0.210 217 L C 2.822 179.739 176.870 0.078 0.000 1.092 217 L CA 1.313 56.192 54.840 0.066 0.000 0.759 217 L CB -0.423 41.673 42.059 0.062 0.000 0.903 217 L HN 0.286 nan 8.230 nan 0.000 0.435 218 S N -0.261 115.506 115.700 0.112 0.000 2.357 218 S HA -0.193 4.190 4.470 -0.145 0.000 0.221 218 S C 2.009 176.671 174.600 0.103 0.000 1.031 218 S CA 0.790 59.047 58.200 0.095 0.000 0.982 218 S CB -0.335 62.925 63.200 0.100 0.000 0.853 218 S HN 0.380 nan 8.310 nan 0.000 0.458 219 F N 3.190 123.123 119.950 -0.029 0.000 2.126 219 F HA -0.072 4.369 4.527 -0.143 0.000 0.299 219 F C 2.159 177.902 175.800 -0.094 0.000 1.096 219 F CA 1.818 59.779 58.000 -0.065 0.000 1.255 219 F CB -0.718 38.246 39.000 -0.061 0.000 0.997 219 F HN 0.189 nan 8.300 nan 0.000 0.479 220 V N -1.564 118.272 119.914 -0.130 0.000 3.217 220 V HA -0.101 3.933 4.120 -0.145 0.000 0.264 220 V C 1.905 177.878 176.094 -0.203 0.000 1.135 220 V CA 1.783 63.933 62.300 -0.250 0.000 1.142 220 V CB -0.858 30.908 31.823 -0.094 0.000 0.754 220 V HN 0.526 nan 8.190 nan 0.000 0.484 221 E N 0.462 120.587 120.200 -0.124 0.000 2.170 221 E HA -0.151 4.113 4.350 -0.145 0.000 0.191 221 E C 1.563 178.092 176.600 -0.119 0.000 0.981 221 E CA 1.139 57.484 56.400 -0.090 0.000 0.830 221 E CB 0.020 29.702 29.700 -0.030 0.000 0.775 221 E HN 0.640 nan 8.360 nan 0.000 0.470 222 D N 0.093 120.400 120.400 -0.156 0.000 2.323 222 D HA -0.040 4.513 4.640 -0.145 0.000 0.209 222 D C 1.203 177.354 176.300 -0.248 0.000 0.973 222 D CA 0.515 54.422 54.000 -0.156 0.000 0.874 222 D CB 0.277 41.013 40.800 -0.106 0.000 0.930 222 D HN 0.042 nan 8.370 nan 0.000 0.521 223 K N -0.243 119.915 120.400 -0.402 0.000 2.353 223 K HA 0.195 4.428 4.320 -0.145 0.000 0.195 223 K C 1.121 177.559 176.600 -0.271 0.000 1.031 223 K CA 0.266 56.279 56.287 -0.457 0.000 1.079 223 K CB 0.720 32.703 32.500 -0.862 0.000 0.857 223 K HN 0.089 nan 8.250 nan 0.000 0.535 224 G N 2.996 111.666 108.800 -0.216 0.000 2.249 224 G HA2 -0.262 3.611 3.960 -0.145 0.000 0.273 224 G HA3 -0.262 3.611 3.960 -0.145 0.000 0.273 224 G C 0.259 175.065 174.900 -0.155 0.000 1.036 224 G CA 0.893 45.901 45.100 -0.153 0.000 0.824 224 G HN 0.455 nan 8.290 nan 0.000 0.504 225 I N -4.273 116.185 120.570 -0.187 0.000 3.237 225 I HA 0.871 4.954 4.170 -0.145 0.000 0.308 225 I C 0.330 176.366 176.117 -0.135 0.000 1.093 225 I CA -1.810 59.424 61.300 -0.110 0.000 1.001 225 I CB 1.158 39.113 38.000 -0.076 0.000 1.245 225 I HN -0.020 nan 8.210 nan 0.000 0.485 226 H N 1.010 120.099 119.070 0.032 0.000 2.488 226 H HA 0.655 5.124 4.556 -0.145 0.000 0.347 226 H C -0.999 174.365 175.328 0.059 0.000 1.174 226 H CA -0.393 55.712 56.048 0.094 0.000 1.307 226 H CB 1.636 31.541 29.762 0.238 0.000 1.517 226 H HN 0.467 nan 8.280 nan 0.000 0.554 227 L N 2.930 124.251 121.223 0.163 0.000 2.349 227 L HA 0.470 4.723 4.340 -0.145 0.000 0.278 227 L C -1.464 175.441 176.870 0.059 0.000 0.996 227 L CA -0.189 54.697 54.840 0.075 0.000 0.825 227 L CB 0.593 42.664 42.059 0.021 0.000 1.243 227 L HN 0.557 nan 8.230 nan 0.000 0.412 228 I N 3.642 124.214 120.570 0.004 0.000 2.362 228 I HA 0.398 4.481 4.170 -0.145 0.000 0.289 228 I C -0.141 175.945 176.117 -0.052 0.000 0.994 228 I CA -0.397 60.842 61.300 -0.103 0.000 1.158 228 I CB 1.899 39.739 38.000 -0.267 0.000 1.315 228 I HN 0.591 nan 8.210 nan 0.000 0.451 229 S N 4.871 120.562 115.700 -0.014 0.000 2.498 229 S HA 0.183 4.566 4.470 -0.145 0.000 0.324 229 S C -0.545 174.102 174.600 0.079 0.000 1.071 229 S CA -0.662 57.567 58.200 0.049 0.000 1.113 229 S CB 0.527 63.774 63.200 0.078 0.000 0.976 229 S HN 0.571 nan 8.310 nan 0.000 0.462 230 D N 4.086 124.551 120.400 0.107 0.000 2.402 230 D HA 0.105 4.658 4.640 -0.145 0.000 0.235 230 D C 0.153 176.553 176.300 0.166 0.000 1.226 230 D CA 0.005 54.092 54.000 0.145 0.000 0.918 230 D CB 0.576 41.508 40.800 0.220 0.000 1.043 230 D HN 0.649 nan 8.370 nan 0.000 0.506 231 E N 3.606 123.905 120.200 0.164 0.000 2.349 231 E HA 0.066 4.329 4.350 -0.145 0.000 0.201 231 E C 1.581 178.265 176.600 0.139 0.000 1.087 231 E CA -0.301 56.193 56.400 0.157 0.000 1.128 231 E CB 0.606 30.412 29.700 0.177 0.000 1.188 231 E HN 0.589 nan 8.360 nan 0.000 0.445 232 I N 0.096 120.691 120.570 0.042 0.000 2.567 232 I HA -0.277 3.806 4.170 -0.145 0.000 0.257 232 I C 0.703 176.620 176.117 -0.333 0.000 1.184 232 I CA 1.322 62.504 61.300 -0.197 0.000 1.451 232 I CB 0.188 37.938 38.000 -0.416 0.000 1.089 232 I HN 0.212 nan 8.210 nan 0.000 0.441 233 Y N -0.101 120.177 120.300 -0.037 0.000 2.524 233 Y HA 0.075 4.541 4.550 -0.141 0.000 0.266 233 Y C 2.435 178.209 175.900 -0.211 0.000 1.180 233 Y CA 0.371 58.417 58.100 -0.090 0.000 1.244 233 Y CB -0.296 38.119 38.460 -0.076 0.000 1.125 233 Y HN 0.209 nan 8.280 nan 0.000 0.524 234 S N -1.075 114.480 115.700 -0.242 0.000 2.402 234 S HA -0.180 4.203 4.470 -0.145 0.000 0.233 234 S C 2.108 176.419 174.600 -0.483 0.000 1.030 234 S CA 1.428 59.146 58.200 -0.803 0.000 1.003 234 S CB -0.711 61.908 63.200 -0.968 0.000 0.813 234 S HN 0.474 nan 8.310 nan 0.000 0.477 235 G N 0.983 109.695 108.800 -0.147 0.000 2.985 235 G HA2 0.201 4.075 3.960 -0.145 0.000 0.209 235 G HA3 0.201 4.075 3.960 -0.145 0.000 0.209 235 G C 0.991 175.996 174.900 0.174 0.000 1.165 235 G CA 0.568 45.680 45.100 0.020 0.000 0.776 235 G HN 0.705 nan 8.290 nan 0.000 0.541 236 T N -2.473 112.138 114.554 0.095 0.000 3.214 236 T HA 0.559 4.822 4.350 -0.145 0.000 0.264 236 T C 0.910 175.603 174.700 -0.012 0.000 1.012 236 T CA 0.195 62.388 62.100 0.155 0.000 0.901 236 T CB 0.829 69.793 68.868 0.160 0.000 1.070 236 T HN 0.195 nan 8.240 nan 0.000 0.561 237 A N 1.940 124.658 122.820 -0.169 0.000 2.807 237 A HA 0.540 4.773 4.320 -0.145 0.000 0.307 237 A C 0.588 177.790 177.584 -0.637 0.000 1.532 237 A CA -0.880 50.925 52.037 -0.386 0.000 1.215 237 A CB -1.185 17.697 19.000 -0.197 0.000 1.127 237 A HN 0.690 nan 8.150 nan 0.000 0.543 238 F N 0.092 119.833 119.950 -0.348 0.000 2.773 238 F HA 0.469 4.906 4.527 -0.150 0.000 0.304 238 F C 0.266 175.947 175.800 -0.197 0.000 1.129 238 F CA -0.622 57.167 58.000 -0.351 0.000 1.378 238 F CB -0.383 38.545 39.000 -0.121 0.000 1.095 238 F HN 0.196 nan 8.300 nan 0.000 0.565 239 S N -0.948 114.549 115.700 -0.338 0.000 2.565 239 S HA 0.446 4.829 4.470 -0.145 0.000 0.269 239 S C -0.617 173.893 174.600 -0.151 0.000 1.153 239 S CA -0.922 57.202 58.200 -0.127 0.000 0.835 239 S CB 1.527 64.715 63.200 -0.020 0.000 1.122 239 S HN 0.119 nan 8.310 nan 0.000 0.462 240 S N 3.377 119.037 115.700 -0.067 0.000 2.572 240 S HA 0.343 4.727 4.470 -0.145 0.000 0.279 240 S C -1.867 172.700 174.600 -0.055 0.000 1.341 240 S CA -0.647 57.522 58.200 -0.052 0.000 1.043 240 S CB -0.223 62.964 63.200 -0.021 0.000 0.887 240 S HN 0.555 nan 8.310 nan 0.000 0.516 241 P HA 0.167 nan 4.420 nan 0.000 0.277 241 P C -0.155 177.118 177.300 -0.046 0.000 1.276 241 P CA -0.489 62.588 63.100 -0.039 0.000 0.788 241 P CB 0.457 32.138 31.700 -0.031 0.000 1.114 242 S N -0.686 114.994 115.700 -0.033 0.000 2.592 242 S HA 0.243 4.626 4.470 -0.145 0.000 0.271 242 S C -0.334 174.268 174.600 0.004 0.000 1.326 242 S CA -0.700 57.492 58.200 -0.014 0.000 1.024 242 S CB -0.538 62.650 63.200 -0.020 0.000 0.921 242 S HN 0.316 nan 8.310 nan 0.000 0.527 243 F N 4.874 124.777 119.950 -0.078 0.000 2.495 243 F HA 0.508 4.947 4.527 -0.146 0.000 0.365 243 F C -0.533 175.233 175.800 -0.057 0.000 1.090 243 F CA -0.670 57.289 58.000 -0.068 0.000 1.235 243 F CB 0.075 39.040 39.000 -0.057 0.000 1.119 243 F HN 0.414 nan 8.300 nan 0.000 0.562 244 I N 6.029 126.034 120.570 -0.941 0.000 2.411 244 I HA 0.160 4.243 4.170 -0.145 0.000 0.284 244 I C -0.005 175.460 176.117 -1.087 0.000 1.012 244 I CA -0.684 60.109 61.300 -0.845 0.000 1.119 244 I CB 1.382 39.132 38.000 -0.417 0.000 1.261 244 I HN 0.631 nan 8.210 nan 0.000 0.448 245 S N 3.929 118.990 115.700 -1.066 0.000 2.576 245 S HA 0.086 4.469 4.470 -0.145 0.000 0.276 245 S C 1.165 175.606 174.600 -0.266 0.000 1.339 245 S CA -0.343 57.552 58.200 -0.509 0.000 1.039 245 S CB 1.487 64.606 63.200 -0.135 0.000 0.902 245 S HN 0.521 nan 8.310 nan 0.000 0.516 246 V N 6.192 126.038 119.914 -0.115 0.000 2.594 246 V HA -0.115 3.918 4.120 -0.145 0.000 0.253 246 V C 1.900 177.941 176.094 -0.089 0.000 1.069 246 V CA 1.820 64.061 62.300 -0.099 0.000 1.082 246 V CB -0.536 31.272 31.823 -0.025 0.000 0.680 246 V HN 0.913 nan 8.190 nan 0.000 0.469 247 M N -0.399 119.169 119.600 -0.054 0.000 2.374 247 M HA -0.090 4.303 4.480 -0.145 0.000 0.264 247 M C 2.042 178.258 176.300 -0.140 0.000 1.067 247 M CA 1.845 57.104 55.300 -0.069 0.000 1.103 247 M CB -1.105 31.448 32.600 -0.078 0.000 1.402 247 M HN 0.621 nan 8.290 nan 0.000 0.444 248 E N 0.477 120.573 120.200 -0.173 0.000 2.112 248 E HA -0.092 4.171 4.350 -0.145 0.000 0.190 248 E C 1.816 178.308 176.600 -0.180 0.000 0.979 248 E CA 0.785 57.073 56.400 -0.186 0.000 0.814 248 E CB 0.303 29.876 29.700 -0.213 0.000 0.762 248 E HN 0.255 nan 8.360 nan 0.000 0.460 249 V N 1.498 121.280 119.914 -0.219 0.000 2.594 249 V HA -0.214 3.819 4.120 -0.145 0.000 0.253 249 V C 2.272 178.276 176.094 -0.150 0.000 1.069 249 V CA 1.162 63.298 62.300 -0.274 0.000 1.082 249 V CB -0.385 31.186 31.823 -0.420 0.000 0.680 249 V HN 0.368 nan 8.190 nan 0.000 0.469 250 L N -0.648 120.507 121.223 -0.113 0.000 2.478 250 L HA 0.044 4.297 4.340 -0.145 0.000 0.223 250 L C 1.878 178.681 176.870 -0.111 0.000 1.140 250 L CA 0.708 55.502 54.840 -0.076 0.000 0.842 250 L CB -0.250 41.788 42.059 -0.036 0.000 0.953 250 L HN 0.208 nan 8.230 nan 0.000 0.452 251 K N -0.065 120.265 120.400 -0.118 0.000 2.469 251 K HA 0.204 4.437 4.320 -0.145 0.000 0.201 251 K C -0.680 175.866 176.600 -0.090 0.000 1.028 251 K CA 0.199 56.410 56.287 -0.126 0.000 1.170 251 K CB 0.228 32.646 32.500 -0.136 0.000 0.874 251 K HN 0.193 nan 8.250 nan 0.000 0.507 260 E N 0.823 121.178 120.200 0.259 0.000 2.702 260 E HA 0.459 4.722 4.350 -0.145 0.000 0.225 260 E C 0.752 177.442 176.600 0.150 0.000 0.942 260 E CA 0.081 56.615 56.400 0.224 0.000 1.210 260 E CB 0.242 29.993 29.700 0.085 0.000 1.143 260 E HN 0.193 nan 8.360 nan 0.000 0.544 261 V N 1.499 121.535 119.914 0.204 0.000 2.871 261 V HA -0.040 3.993 4.120 -0.145 0.000 0.256 261 V C 1.228 177.404 176.094 0.137 0.000 1.082 261 V CA 1.469 63.827 62.300 0.096 0.000 1.105 261 V CB -0.457 31.404 31.823 0.065 0.000 0.713 261 V HN 0.674 nan 8.190 nan 0.000 0.473 262 W N -0.193 121.071 121.300 -0.060 0.000 2.595 262 W HA -0.058 4.515 4.660 -0.145 0.000 0.257 262 W C 1.520 178.003 176.519 -0.060 0.000 1.267 262 W CA 0.441 57.750 57.345 -0.061 0.000 1.300 262 W CB -1.179 28.256 29.460 -0.041 0.000 1.120 262 W HN 0.329 nan 8.180 nan 0.000 0.618 263 Q N 0.643 120.188 119.800 -0.425 0.000 2.482 263 Q HA 0.039 4.292 4.340 -0.145 0.000 0.209 263 Q C 1.321 177.229 176.000 -0.153 0.000 0.961 263 Q CA 0.660 56.209 55.803 -0.423 0.000 0.945 263 Q CB 0.013 28.493 28.738 -0.429 0.000 1.012 263 Q HN 0.367 nan 8.270 nan 0.000 0.515 264 R N -0.238 120.150 120.500 -0.186 0.000 2.577 264 R HA 0.227 4.481 4.340 -0.145 0.000 0.344 264 R C -0.752 175.328 176.300 -0.367 0.000 1.037 264 R CA -0.098 55.888 56.100 -0.190 0.000 1.102 264 R CB 1.310 31.392 30.300 -0.362 0.000 1.313 264 R HN -0.103 nan 8.270 nan 0.000 0.561 265 V N 2.266 121.884 119.914 -0.493 0.000 2.417 265 V HA 0.344 4.377 4.120 -0.145 0.000 0.291 265 V C -0.201 175.546 176.094 -0.577 0.000 1.024 265 V CA -0.669 61.406 62.300 -0.375 0.000 0.861 265 V CB 1.499 33.272 31.823 -0.083 0.000 0.985 265 V HN 0.263 nan 8.190 nan 0.000 0.436 266 H N 2.717 121.845 119.070 0.096 0.000 2.865 266 H HA 0.732 5.201 4.556 -0.145 0.000 0.372 266 H C -1.188 174.151 175.328 0.019 0.000 1.173 266 H CA -0.652 55.441 56.048 0.074 0.000 1.147 266 H CB 2.496 32.183 29.762 -0.125 0.000 1.805 266 H HN 0.383 nan 8.280 nan 0.000 0.553 267 V N 1.974 122.037 119.914 0.248 0.000 2.656 267 V HA 0.296 4.329 4.120 -0.145 0.000 0.307 267 V C -0.287 175.909 176.094 0.170 0.000 1.051 267 V CA -0.778 61.635 62.300 0.188 0.000 0.893 267 V CB 2.474 34.441 31.823 0.241 0.000 0.999 267 V HN 0.451 nan 8.190 nan 0.000 0.426 268 V N 4.734 124.723 119.914 0.126 0.000 2.448 268 V HA 0.556 4.589 4.120 -0.145 0.000 0.295 268 V C -1.064 175.152 176.094 0.204 0.000 1.025 268 V CA -0.506 61.884 62.300 0.149 0.000 0.859 268 V CB 1.663 33.543 31.823 0.096 0.000 0.988 268 V HN 0.777 nan 8.190 nan 0.000 0.431 269 Y N 3.023 123.338 120.300 0.024 0.000 2.693 269 Y HA 0.850 5.313 4.550 -0.146 0.000 0.331 269 Y C 0.001 175.896 175.900 -0.007 0.000 1.092 269 Y CA -0.782 57.303 58.100 -0.026 0.000 1.131 269 Y CB 2.340 40.755 38.460 -0.076 0.000 1.318 269 Y HN 0.661 nan 8.280 nan 0.000 0.510 270 S N 0.734 115.825 115.700 -1.014 0.000 2.578 270 S HA 0.409 4.792 4.470 -0.145 0.000 0.272 270 S C -1.323 172.769 174.600 -0.846 0.000 1.145 270 S CA -0.671 57.144 58.200 -0.642 0.000 0.835 270 S CB 0.438 63.427 63.200 -0.353 0.000 1.104 270 S HN 0.682 nan 8.310 nan 0.000 0.458 271 L N 2.454 123.457 121.223 -0.367 0.000 2.728 271 L HA 0.279 4.532 4.340 -0.145 0.000 0.238 271 L C 1.795 178.577 176.870 -0.147 0.000 1.143 271 L CA -0.040 54.677 54.840 -0.205 0.000 0.937 271 L CB 0.116 42.150 42.059 -0.041 0.000 1.225 271 L HN 0.600 nan 8.230 nan 0.000 0.507 272 S N 0.180 115.774 115.700 -0.176 0.000 2.382 272 S HA -0.080 4.304 4.470 -0.145 0.000 0.228 272 S C 1.930 176.454 174.600 -0.126 0.000 1.027 272 S CA 1.208 59.333 58.200 -0.125 0.000 0.991 272 S CB 0.102 63.231 63.200 -0.118 0.000 0.823 272 S HN 0.329 nan 8.310 nan 0.000 0.469 273 K N 0.952 121.233 120.400 -0.199 0.000 2.214 273 K HA 0.072 4.306 4.320 -0.145 0.000 0.201 273 K C 1.534 178.112 176.600 -0.037 0.000 1.049 273 K CA 1.216 57.409 56.287 -0.158 0.000 0.978 273 K CB -0.503 31.764 32.500 -0.388 0.000 0.842 273 K HN 0.464 nan 8.250 nan 0.000 0.474 274 D N 0.898 121.296 120.400 -0.004 0.000 2.162 274 D HA -0.088 4.465 4.640 -0.145 0.000 0.203 274 D C 1.882 178.304 176.300 0.203 0.000 0.967 274 D CA 0.721 54.809 54.000 0.147 0.000 0.840 274 D CB -0.442 40.485 40.800 0.211 0.000 0.972 274 D HN 0.037 nan 8.370 nan 0.000 0.482 275 L N -0.528 120.731 121.223 0.061 0.000 2.446 275 L HA 0.268 4.521 4.340 -0.145 0.000 0.219 275 L C 1.400 178.295 176.870 0.041 0.000 1.116 275 L CA 0.485 55.284 54.840 -0.068 0.000 0.844 275 L CB -0.325 41.615 42.059 -0.197 0.000 0.970 275 L HN 0.356 nan 8.230 nan 0.000 0.457 276 G N 1.186 110.006 108.800 0.033 0.000 2.176 276 G HA2 -0.274 3.599 3.960 -0.145 0.000 0.252 276 G HA3 -0.274 3.599 3.960 -0.145 0.000 0.252 276 G C 0.246 175.213 174.900 0.112 0.000 1.024 276 G CA 0.013 45.149 45.100 0.060 0.000 0.755 276 G HN 0.327 nan 8.290 nan 0.000 0.507 277 L N 0.128 121.321 121.223 -0.050 0.000 3.047 277 L HA 0.261 4.514 4.340 -0.145 0.000 0.242 277 L C -0.516 176.250 176.870 -0.172 0.000 1.315 277 L CA -1.434 53.254 54.840 -0.254 0.000 1.042 277 L CB 0.591 42.428 42.059 -0.369 0.000 1.420 277 L HN 0.028 nan 8.230 nan 0.000 0.517 278 P HA -0.159 nan 4.420 nan 0.000 0.219 278 P C 1.567 178.887 177.300 0.034 0.000 1.146 278 P CA 1.389 64.486 63.100 -0.004 0.000 0.808 278 P CB 0.336 32.055 31.700 0.031 0.000 0.779 279 G N -0.700 108.088 108.800 -0.020 0.000 2.443 279 G HA2 -0.209 3.664 3.960 -0.145 0.000 0.219 279 G HA3 -0.209 3.664 3.960 -0.145 0.000 0.219 279 G C 1.112 176.172 174.900 0.268 0.000 1.131 279 G CA 0.155 45.302 45.100 0.079 0.000 0.775 279 G HN 0.125 nan 8.290 nan 0.000 0.547 280 F N 0.719 120.687 119.950 0.030 0.000 2.661 280 F HA 0.214 4.655 4.527 -0.144 0.000 0.298 280 F C 1.016 176.833 175.800 0.028 0.000 1.137 280 F CA -0.286 57.722 58.000 0.014 0.000 1.454 280 F CB -0.167 38.823 39.000 -0.016 0.000 1.103 280 F HN 0.034 nan 8.300 nan 0.000 0.577 281 R N -0.111 120.520 120.500 0.217 0.000 3.205 281 R HA -0.153 4.100 4.340 -0.145 0.000 0.249 281 R C -1.089 175.298 176.300 0.145 0.000 0.937 281 R CA 0.079 56.272 56.100 0.154 0.000 0.641 281 R CB -2.937 27.452 30.300 0.147 0.000 1.114 281 R HN 0.038 nan 8.270 nan 0.000 0.451 282 V N 0.130 120.126 119.914 0.137 0.000 2.328 282 V HA 0.753 4.786 4.120 -0.145 0.000 0.278 282 V C 1.196 177.343 176.094 0.089 0.000 1.021 282 V CA 0.042 62.436 62.300 0.157 0.000 0.838 282 V CB 1.901 33.857 31.823 0.222 0.000 0.999 282 V HN 0.548 nan 8.190 nan 0.000 0.447 283 G N 3.045 111.910 108.800 0.108 0.000 2.714 283 G HA2 0.951 4.824 3.960 -0.145 0.000 0.292 283 G HA3 0.951 4.824 3.960 -0.145 0.000 0.292 283 G C -1.040 173.930 174.900 0.117 0.000 1.308 283 G CA -0.273 44.868 45.100 0.069 0.000 0.964 283 G HN 1.153 nan 8.290 nan 0.000 0.484 284 A N -0.822 122.075 122.820 0.129 0.000 2.608 284 A HA 0.737 4.970 4.320 -0.145 0.000 0.292 284 A C -1.648 176.061 177.584 0.209 0.000 1.066 284 A CA -0.505 51.633 52.037 0.169 0.000 0.676 284 A CB 0.955 20.057 19.000 0.171 0.000 1.277 284 A HN 0.739 nan 8.150 nan 0.000 0.413 285 I N 0.634 121.343 120.570 0.231 0.000 2.545 285 I HA 0.494 4.578 4.170 -0.145 0.000 0.292 285 I C -1.464 174.853 176.117 0.333 0.000 1.040 285 I CA -0.591 60.891 61.300 0.304 0.000 1.068 285 I CB 2.238 40.438 38.000 0.332 0.000 1.251 285 I HN 0.735 nan 8.210 nan 0.000 0.424 286 Y N 5.261 125.716 120.300 0.258 0.000 2.373 286 Y HA 0.622 5.085 4.550 -0.145 0.000 0.336 286 Y C -0.577 175.549 175.900 0.376 0.000 0.979 286 Y CA -0.286 57.978 58.100 0.274 0.000 1.080 286 Y CB 1.883 40.467 38.460 0.207 0.000 1.190 286 Y HN 0.523 nan 8.280 nan 0.000 0.446 287 S N 3.592 119.276 115.700 -0.027 0.000 2.588 287 S HA 0.426 4.809 4.470 -0.145 0.000 0.275 287 S C -0.456 174.142 174.600 -0.003 0.000 1.130 287 S CA -0.770 57.596 58.200 0.277 0.000 0.855 287 S CB 1.235 64.717 63.200 0.471 0.000 1.116 287 S HN 0.830 nan 8.310 nan 0.000 0.472 288 N N 1.320 120.062 118.700 0.071 0.000 2.325 288 N HA 0.083 4.737 4.740 -0.145 0.000 0.182 288 N C -0.660 174.788 175.510 -0.104 0.000 1.088 288 N CA 0.229 53.198 53.050 -0.135 0.000 0.879 288 N CB -0.045 38.330 38.487 -0.187 0.000 0.983 288 N HN 0.671 nan 8.380 nan 0.000 0.471 289 D N 1.506 121.933 120.400 0.045 0.000 2.344 289 D HA 0.040 4.593 4.640 -0.145 0.000 0.253 289 D C 0.770 177.105 176.300 0.059 0.000 1.255 289 D CA -0.087 53.937 54.000 0.040 0.000 0.894 289 D CB 0.564 41.459 40.800 0.158 0.000 1.067 289 D HN -0.061 nan 8.370 nan 0.000 0.492 290 D N 3.446 123.876 120.400 0.050 0.000 2.203 290 D HA -0.212 4.341 4.640 -0.145 0.000 0.199 290 D C 1.734 178.008 176.300 -0.043 0.000 0.997 290 D CA 1.186 55.188 54.000 0.003 0.000 0.863 290 D CB 0.126 40.930 40.800 0.005 0.000 0.928 290 D HN 0.599 nan 8.370 nan 0.000 0.458 291 M N -0.045 119.536 119.600 -0.032 0.000 2.132 291 M HA -0.126 4.267 4.480 -0.145 0.000 0.263 291 M C 2.417 178.662 176.300 -0.091 0.000 1.065 291 M CA 0.751 56.019 55.300 -0.052 0.000 1.122 291 M CB -0.021 32.557 32.600 -0.036 0.000 1.365 291 M HN -0.127 nan 8.290 nan 0.000 0.411 292 V N -0.193 119.664 119.914 -0.096 0.000 2.287 292 V HA -0.235 3.798 4.120 -0.145 0.000 0.248 292 V C 2.330 178.298 176.094 -0.210 0.000 1.053 292 V CA 1.628 63.804 62.300 -0.207 0.000 1.027 292 V CB -0.733 30.944 31.823 -0.244 0.000 0.646 292 V HN 0.275 nan 8.190 nan 0.000 0.447 293 V N 0.449 120.286 119.914 -0.129 0.000 2.233 293 V HA -0.317 3.716 4.120 -0.145 0.000 0.247 293 V C 2.756 178.768 176.094 -0.137 0.000 1.050 293 V CA 2.303 64.529 62.300 -0.124 0.000 1.010 293 V CB -1.328 30.410 31.823 -0.140 0.000 0.637 293 V HN 0.571 nan 8.190 nan 0.000 0.444 294 A N -0.209 122.539 122.820 -0.120 0.000 1.940 294 A HA -0.154 4.079 4.320 -0.145 0.000 0.219 294 A C 2.367 179.851 177.584 -0.168 0.000 1.176 294 A CA 2.396 54.368 52.037 -0.109 0.000 0.631 294 A CB -0.756 18.203 19.000 -0.069 0.000 0.814 294 A HN 0.621 nan 8.150 nan 0.000 0.446 295 A N -0.520 122.197 122.820 -0.172 0.000 1.898 295 A HA 0.309 4.542 4.320 -0.145 0.000 0.214 295 A C 2.470 179.920 177.584 -0.222 0.000 1.183 295 A CA 1.673 53.595 52.037 -0.191 0.000 0.622 295 A CB -0.882 18.011 19.000 -0.179 0.000 0.824 295 A HN 1.000 nan 8.150 nan 0.000 0.444 296 A N -0.917 121.761 122.820 -0.236 0.000 1.930 296 A HA -0.053 4.180 4.320 -0.145 0.000 0.217 296 A C 2.273 179.736 177.584 -0.201 0.000 1.175 296 A CA 2.203 54.111 52.037 -0.215 0.000 0.627 296 A CB -1.206 17.659 19.000 -0.226 0.000 0.815 296 A HN 0.398 nan 8.150 nan 0.000 0.443 297 T N 0.100 114.509 114.554 -0.242 0.000 2.652 297 T HA -0.159 4.104 4.350 -0.145 0.000 0.267 297 T C 1.959 176.264 174.700 -0.658 0.000 1.039 297 T CA 1.777 63.673 62.100 -0.341 0.000 1.153 297 T CB -0.211 68.474 68.868 -0.306 0.000 0.863 297 T HN 0.510 nan 8.240 nan 0.000 0.428 298 K N 0.571 120.560 120.400 -0.686 0.000 2.057 298 K HA 0.047 4.280 4.320 -0.145 0.000 0.207 298 K C 2.338 178.651 176.600 -0.477 0.000 1.049 298 K CA 1.110 56.909 56.287 -0.813 0.000 0.931 298 K CB -0.221 31.996 32.500 -0.471 0.000 0.714 298 K HN 0.371 nan 8.250 nan 0.000 0.440 299 M N 0.896 120.352 119.600 -0.239 0.000 2.460 299 M HA -0.107 4.286 4.480 -0.145 0.000 0.263 299 M C 2.232 178.561 176.300 0.047 0.000 1.071 299 M CA 1.191 56.496 55.300 0.008 0.000 1.096 299 M CB -0.418 32.187 32.600 0.009 0.000 1.408 299 M HN 0.158 nan 8.290 nan 0.000 0.463 300 S N -0.317 115.329 115.700 -0.090 0.000 2.419 300 S HA -0.097 4.286 4.470 -0.145 0.000 0.233 300 S C 1.806 176.392 174.600 -0.024 0.000 1.016 300 S CA 1.427 59.619 58.200 -0.013 0.000 0.974 300 S CB -0.525 62.667 63.200 -0.013 0.000 0.786 300 S HN 0.371 nan 8.310 nan 0.000 0.492 301 S N 1.440 117.042 115.700 -0.164 0.000 2.423 301 S HA -0.055 4.329 4.470 -0.145 0.000 0.238 301 S C 1.018 175.452 174.600 -0.275 0.000 1.028 301 S CA 1.481 59.538 58.200 -0.237 0.000 1.000 301 S CB -0.607 62.339 63.200 -0.423 0.000 0.797 301 S HN 0.680 nan 8.310 nan 0.000 0.487 302 F N 0.676 120.598 119.950 -0.046 0.000 2.780 302 F HA 0.287 4.727 4.527 -0.145 0.000 0.299 302 F C 1.556 177.353 175.800 -0.006 0.000 1.146 302 F CA 0.199 58.174 58.000 -0.041 0.000 1.428 302 F CB 0.166 39.119 39.000 -0.078 0.000 1.115 302 F HN 0.219 nan 8.300 nan 0.000 0.583 303 G N 0.619 109.510 108.800 0.151 0.000 4.485 303 G HA2 0.381 4.254 3.960 -0.145 0.000 0.238 303 G HA3 0.381 4.254 3.960 -0.145 0.000 0.238 303 G C -0.546 174.418 174.900 0.108 0.000 1.216 303 G CA -0.490 44.687 45.100 0.128 0.000 0.611 303 G HN 0.015 nan 8.290 nan 0.000 0.422 304 L N 0.207 121.483 121.223 0.087 0.000 2.466 304 L HA 0.470 4.723 4.340 -0.145 0.000 0.257 304 L C 0.567 177.502 176.870 0.110 0.000 1.189 304 L CA -0.871 54.029 54.840 0.100 0.000 0.813 304 L CB 1.288 43.397 42.059 0.083 0.000 1.118 304 L HN 0.003 nan 8.230 nan 0.000 0.471 305 V N 0.768 120.761 119.914 0.132 0.000 2.465 305 V HA 0.084 4.117 4.120 -0.145 0.000 0.279 305 V C 0.505 176.648 176.094 0.082 0.000 1.045 305 V CA -0.411 61.958 62.300 0.114 0.000 0.938 305 V CB 1.431 33.345 31.823 0.152 0.000 0.986 305 V HN 0.817 nan 8.190 nan 0.000 0.467 306 S N 3.367 119.092 115.700 0.042 0.000 2.575 306 S HA -0.035 4.348 4.470 -0.145 0.000 0.295 306 S C 1.630 176.230 174.600 -0.000 0.000 1.267 306 S CA 0.142 58.356 58.200 0.023 0.000 1.074 306 S CB 0.525 63.719 63.200 -0.009 0.000 0.829 306 S HN 1.143 nan 8.310 nan 0.000 0.497 307 S N 3.929 119.659 115.700 0.051 0.000 2.442 307 S HA -0.190 4.193 4.470 -0.145 0.000 0.236 307 S C 1.711 176.300 174.600 -0.018 0.000 1.007 307 S CA 1.176 59.398 58.200 0.037 0.000 0.965 307 S CB -0.415 62.858 63.200 0.122 0.000 0.773 307 S HN 0.889 nan 8.310 nan 0.000 0.504 308 Q N 1.181 120.987 119.800 0.010 0.000 2.046 308 Q HA -0.113 4.140 4.340 -0.145 0.000 0.200 308 Q C 1.888 177.784 176.000 -0.173 0.000 0.975 308 Q CA 1.861 57.667 55.803 0.004 0.000 0.836 308 Q CB -0.559 28.240 28.738 0.101 0.000 0.896 308 Q HN 0.608 nan 8.270 nan 0.000 0.428 309 T N 1.272 115.681 114.554 -0.242 0.000 2.746 309 T HA -0.162 4.101 4.350 -0.145 0.000 0.267 309 T C 1.764 176.173 174.700 -0.485 0.000 1.039 309 T CA 1.508 63.374 62.100 -0.389 0.000 1.142 309 T CB -0.148 68.509 68.868 -0.351 0.000 0.866 309 T HN 0.394 nan 8.240 nan 0.000 0.444 310 Q N -0.082 119.417 119.800 -0.502 0.000 2.096 310 Q HA -0.173 4.080 4.340 -0.145 0.000 0.204 310 Q C 2.245 177.858 176.000 -0.646 0.000 0.982 310 Q CA 1.368 56.621 55.803 -0.916 0.000 0.850 310 Q CB -0.275 28.198 28.738 -0.442 0.000 0.901 310 Q HN 0.660 nan 8.270 nan 0.000 0.422 311 H N 0.401 119.240 119.070 -0.384 0.000 2.389 311 H HA -0.102 4.368 4.556 -0.145 0.000 0.299 311 H C 2.175 177.371 175.328 -0.220 0.000 1.081 311 H CA 1.099 56.999 56.048 -0.246 0.000 1.345 311 H CB 0.188 29.842 29.762 -0.181 0.000 1.393 311 H HN 0.192 nan 8.280 nan 0.000 0.520 312 L N 1.109 122.131 121.223 -0.334 0.000 1.994 312 L HA -0.159 4.095 4.340 -0.145 0.000 0.208 312 L C 2.379 179.095 176.870 -0.258 0.000 1.071 312 L CA 1.418 56.084 54.840 -0.291 0.000 0.745 312 L CB -0.655 41.250 42.059 -0.256 0.000 0.892 312 L HN 0.245 nan 8.230 nan 0.000 0.431 313 L N -1.163 119.875 121.223 -0.308 0.000 2.362 313 L HA -0.113 4.140 4.340 -0.145 0.000 0.219 313 L C 2.579 179.405 176.870 -0.074 0.000 1.134 313 L CA 1.000 55.720 54.840 -0.200 0.000 0.807 313 L CB -0.629 41.329 42.059 -0.169 0.000 0.927 313 L HN 0.359 nan 8.230 nan 0.000 0.447 314 S N -0.075 115.552 115.700 -0.121 0.000 2.387 314 S HA -0.074 4.309 4.470 -0.145 0.000 0.226 314 S C 2.115 176.678 174.600 -0.062 0.000 1.026 314 S CA 1.111 59.342 58.200 0.051 0.000 0.972 314 S CB 0.123 63.327 63.200 0.007 0.000 0.814 314 S HN 0.451 nan 8.310 nan 0.000 0.477 315 A N 1.591 124.318 122.820 -0.155 0.000 1.872 315 A HA 0.103 4.336 4.320 -0.145 0.000 0.214 315 A C 2.231 179.777 177.584 -0.063 0.000 1.187 315 A CA 1.285 53.294 52.037 -0.048 0.000 0.614 315 A CB -0.617 18.383 19.000 -0.000 0.000 0.826 315 A HN 0.587 nan 8.150 nan 0.000 0.442 316 M N -0.367 119.076 119.600 -0.262 0.000 2.086 316 M HA -0.084 4.310 4.480 -0.145 0.000 0.261 316 M C 1.746 177.735 176.300 -0.519 0.000 1.067 316 M CA 1.373 56.238 55.300 -0.725 0.000 1.116 316 M CB -0.548 31.646 32.600 -0.675 0.000 1.348 316 M HN 0.290 nan 8.290 nan 0.000 0.407 317 L N -0.644 120.380 121.223 -0.332 0.000 2.622 317 L HA -0.050 4.203 4.340 -0.145 0.000 0.233 317 L C 1.900 178.683 176.870 -0.144 0.000 1.156 317 L CA 0.233 54.893 54.840 -0.299 0.000 0.866 317 L CB -0.388 41.519 42.059 -0.254 0.000 0.980 317 L HN 0.238 nan 8.230 nan 0.000 0.448 318 S N -1.681 113.958 115.700 -0.102 0.000 2.492 318 S HA -0.016 4.367 4.470 -0.145 0.000 0.218 318 S C 0.741 175.340 174.600 -0.001 0.000 1.016 318 S CA -0.088 58.100 58.200 -0.020 0.000 0.916 318 S CB 0.052 63.260 63.200 0.014 0.000 0.791 318 S HN 0.297 nan 8.310 nan 0.000 0.513 319 D N 2.397 122.775 120.400 -0.036 0.000 2.416 319 D HA 0.086 4.639 4.640 -0.145 0.000 0.240 319 D C 0.874 177.171 176.300 -0.004 0.000 1.250 319 D CA 0.059 54.075 54.000 0.027 0.000 0.967 319 D CB 0.356 41.198 40.800 0.070 0.000 1.059 319 D HN -0.063 nan 8.370 nan 0.000 0.512 320 K N 2.450 122.870 120.400 0.034 0.000 2.281 320 K HA -0.142 4.091 4.320 -0.145 0.000 0.203 320 K C 1.452 178.082 176.600 0.051 0.000 1.046 320 K CA 0.802 57.116 56.287 0.044 0.000 0.938 320 K CB 0.283 32.815 32.500 0.052 0.000 0.737 320 K HN 0.472 nan 8.250 nan 0.000 0.458 321 K N 0.282 120.719 120.400 0.062 0.000 2.076 321 K HA -0.079 4.154 4.320 -0.145 0.000 0.204 321 K C 2.075 178.715 176.600 0.067 0.000 1.051 321 K CA 0.501 56.832 56.287 0.074 0.000 0.949 321 K CB -0.149 32.411 32.500 0.100 0.000 0.726 321 K HN -0.035 nan 8.250 nan 0.000 0.443 322 L N 1.619 122.861 121.223 0.032 0.000 2.027 322 L HA -0.169 4.085 4.340 -0.145 0.000 0.206 322 L C 2.388 179.252 176.870 -0.009 0.000 1.074 322 L CA 2.226 57.041 54.840 -0.042 0.000 0.745 322 L CB -0.993 40.852 42.059 -0.356 0.000 0.898 322 L HN 0.308 nan 8.230 nan 0.000 0.433 323 T N -2.893 111.645 114.554 -0.026 0.000 2.821 323 T HA -0.240 4.023 4.350 -0.145 0.000 0.267 323 T C 1.999 176.794 174.700 0.158 0.000 1.046 323 T CA 1.515 63.661 62.100 0.076 0.000 1.139 323 T CB -0.518 68.414 68.868 0.107 0.000 0.871 323 T HN 0.413 nan 8.240 nan 0.000 0.454 324 K N 1.399 121.860 120.400 0.102 0.000 2.026 324 K HA -0.147 4.086 4.320 -0.145 0.000 0.208 324 K C 2.527 179.165 176.600 0.064 0.000 1.048 324 K CA 1.539 57.873 56.287 0.078 0.000 0.929 324 K CB -0.372 32.164 32.500 0.059 0.000 0.713 324 K HN 0.526 nan 8.250 nan 0.000 0.439 325 N N -0.540 118.203 118.700 0.071 0.000 2.270 325 N HA -0.194 4.459 4.740 -0.145 0.000 0.181 325 N C 1.911 177.447 175.510 0.043 0.000 1.016 325 N CA 0.772 53.852 53.050 0.051 0.000 0.870 325 N CB -0.050 38.474 38.487 0.063 0.000 0.979 325 N HN 0.255 nan 8.380 nan 0.000 0.431 326 Y N 1.876 122.171 120.300 -0.009 0.000 2.163 326 Y HA -0.058 4.405 4.550 -0.144 0.000 0.288 326 Y C 2.216 178.099 175.900 -0.029 0.000 1.136 326 Y CA 1.388 59.481 58.100 -0.010 0.000 1.147 326 Y CB -0.359 38.093 38.460 -0.013 0.000 0.987 326 Y HN 0.007 nan 8.280 nan 0.000 0.509 327 I N 0.181 120.851 120.570 0.167 0.000 2.163 327 I HA -0.378 3.706 4.170 -0.145 0.000 0.243 327 I C 2.678 178.595 176.117 -0.334 0.000 1.085 327 I CA 1.439 62.705 61.300 -0.057 0.000 1.347 327 I CB -0.880 37.089 38.000 -0.052 0.000 1.044 327 I HN 0.347 nan 8.210 nan 0.000 0.408 328 A N 0.315 123.022 122.820 -0.188 0.000 1.902 328 A HA -0.261 3.972 4.320 -0.145 0.000 0.217 328 A C 2.220 179.738 177.584 -0.110 0.000 1.181 328 A CA 2.063 54.017 52.037 -0.138 0.000 0.623 328 A CB -0.557 18.415 19.000 -0.045 0.000 0.818 328 A HN 0.411 nan 8.150 nan 0.000 0.443 329 E N 0.269 120.384 120.200 -0.141 0.000 2.150 329 E HA -0.165 4.098 4.350 -0.145 0.000 0.193 329 E C 1.824 178.307 176.600 -0.195 0.000 0.985 329 E CA 1.421 57.732 56.400 -0.148 0.000 0.814 329 E CB -0.315 29.287 29.700 -0.163 0.000 0.752 329 E HN 0.599 nan 8.360 nan 0.000 0.466 330 N N -0.559 117.956 118.700 -0.307 0.000 2.106 330 N HA -0.130 4.523 4.740 -0.145 0.000 0.188 330 N C 1.565 177.085 175.510 0.017 0.000 1.029 330 N CA 1.691 54.591 53.050 -0.249 0.000 0.848 330 N CB -0.231 38.053 38.487 -0.339 0.000 1.007 330 N HN 0.400 nan 8.380 nan 0.000 0.423 331 H N -0.204 118.859 119.070 -0.011 0.000 2.319 331 H HA -0.135 4.335 4.556 -0.143 0.000 0.299 331 H C 1.995 177.345 175.328 0.037 0.000 1.092 331 H CA 1.372 57.470 56.048 0.083 0.000 1.302 331 H CB 0.071 29.888 29.762 0.092 0.000 1.373 331 H HN 0.251 nan 8.280 nan 0.000 0.497 332 K N 1.353 121.826 120.400 0.123 0.000 2.009 332 K HA -0.167 4.066 4.320 -0.145 0.000 0.210 332 K C 2.250 178.823 176.600 -0.044 0.000 1.049 332 K CA 1.430 57.734 56.287 0.029 0.000 0.929 332 K CB 0.030 32.532 32.500 0.003 0.000 0.714 332 K HN 0.212 nan 8.250 nan 0.000 0.440 333 R N 0.438 120.899 120.500 -0.065 0.000 2.092 333 R HA -0.055 4.198 4.340 -0.145 0.000 0.231 333 R C 2.493 178.708 176.300 -0.141 0.000 1.119 333 R CA 1.181 57.221 56.100 -0.099 0.000 0.970 333 R CB -0.313 29.926 30.300 -0.102 0.000 0.864 333 R HN 0.248 nan 8.270 nan 0.000 0.440 334 L N 0.905 122.046 121.223 -0.136 0.000 1.994 334 L HA -0.211 4.042 4.340 -0.145 0.000 0.208 334 L C 2.675 179.133 176.870 -0.686 0.000 1.071 334 L CA 1.524 56.210 54.840 -0.255 0.000 0.745 334 L CB -0.443 41.554 42.059 -0.102 0.000 0.892 334 L HN 0.150 nan 8.230 nan 0.000 0.431 335 K N 0.145 120.170 120.400 -0.624 0.000 2.032 335 K HA -0.302 3.931 4.320 -0.145 0.000 0.209 335 K C 2.206 178.559 176.600 -0.412 0.000 1.048 335 K CA 1.996 57.931 56.287 -0.587 0.000 0.927 335 K CB -0.180 32.252 32.500 -0.114 0.000 0.712 335 K HN 0.250 nan 8.250 nan 0.000 0.441 336 Q N 0.151 119.791 119.800 -0.266 0.000 2.096 336 Q HA -0.246 4.007 4.340 -0.145 0.000 0.204 336 Q C 2.155 177.991 176.000 -0.273 0.000 0.982 336 Q CA 1.695 57.372 55.803 -0.210 0.000 0.850 336 Q CB -0.101 28.555 28.738 -0.136 0.000 0.901 336 Q HN 0.150 nan 8.270 nan 0.000 0.422 337 R N 0.558 120.866 120.500 -0.320 0.000 2.092 337 R HA -0.114 4.139 4.340 -0.145 0.000 0.231 337 R C 2.186 178.085 176.300 -0.668 0.000 1.119 337 R CA 1.870 57.766 56.100 -0.341 0.000 0.970 337 R CB -0.474 29.727 30.300 -0.166 0.000 0.864 337 R HN 0.404 nan 8.270 nan 0.000 0.440 338 Q N 0.589 119.782 119.800 -1.013 0.000 2.050 338 Q HA -0.189 4.064 4.340 -0.145 0.000 0.202 338 Q C 1.617 177.271 176.000 -0.577 0.000 0.980 338 Q CA 1.915 56.977 55.803 -1.236 0.000 0.840 338 Q CB -0.010 28.056 28.738 -1.120 0.000 0.898 338 Q HN 0.325 nan 8.270 nan 0.000 0.424 339 K N 0.332 120.504 120.400 -0.380 0.000 2.103 339 K HA -0.187 4.046 4.320 -0.145 0.000 0.207 339 K C 2.088 178.579 176.600 -0.182 0.000 1.048 339 K CA 1.461 57.622 56.287 -0.210 0.000 0.930 339 K CB -0.074 32.336 32.500 -0.150 0.000 0.716 339 K HN -0.064 nan 8.250 nan 0.000 0.444 340 K N 1.083 121.358 120.400 -0.209 0.000 2.211 340 K HA -0.108 4.125 4.320 -0.145 0.000 0.203 340 K C 1.745 178.265 176.600 -0.133 0.000 1.050 340 K CA 0.850 57.048 56.287 -0.148 0.000 0.945 340 K CB -0.141 32.276 32.500 -0.139 0.000 0.732 340 K HN 0.049 nan 8.250 nan 0.000 0.451 341 L N -0.521 120.592 121.223 -0.184 0.000 2.127 341 L HA 0.016 4.269 4.340 -0.145 0.000 0.203 341 L C 1.810 178.636 176.870 -0.072 0.000 1.080 341 L CA 1.177 55.952 54.840 -0.108 0.000 0.768 341 L CB -0.430 41.573 42.059 -0.093 0.000 0.924 341 L HN -0.026 nan 8.230 nan 0.000 0.444 342 V N -0.653 119.206 119.914 -0.093 0.000 2.255 342 V HA -0.313 3.720 4.120 -0.145 0.000 0.247 342 V C 2.794 178.865 176.094 -0.039 0.000 1.051 342 V CA 2.053 64.328 62.300 -0.043 0.000 1.018 342 V CB -1.014 30.785 31.823 -0.040 0.000 0.641 342 V HN 0.663 nan 8.190 nan 0.000 0.445 343 S N 0.289 115.957 115.700 -0.055 0.000 2.368 343 S HA -0.127 4.256 4.470 -0.145 0.000 0.225 343 S C 2.075 176.651 174.600 -0.040 0.000 1.030 343 S CA 1.746 59.919 58.200 -0.045 0.000 0.999 343 S CB -0.641 62.529 63.200 -0.051 0.000 0.844 343 S HN 0.643 nan 8.310 nan 0.000 0.459 344 G N 1.411 110.184 108.800 -0.045 0.000 2.422 344 G HA2 -0.091 3.783 3.960 -0.145 0.000 0.218 344 G HA3 -0.091 3.783 3.960 -0.145 0.000 0.218 344 G C 1.441 176.322 174.900 -0.031 0.000 1.146 344 G CA 0.903 45.981 45.100 -0.038 0.000 0.769 344 G HN 0.523 nan 8.290 nan 0.000 0.547 345 L N -0.261 120.945 121.223 -0.029 0.000 2.044 345 L HA -0.082 4.171 4.340 -0.145 0.000 0.205 345 L C 3.139 179.993 176.870 -0.027 0.000 1.075 345 L CA 1.066 55.891 54.840 -0.025 0.000 0.747 345 L CB -0.544 41.507 42.059 -0.013 0.000 0.903 345 L HN 0.259 nan 8.230 nan 0.000 0.435 346 Q N 0.082 119.866 119.800 -0.027 0.000 2.248 346 Q HA -0.278 3.976 4.340 -0.145 0.000 0.208 346 Q C 2.117 178.098 176.000 -0.033 0.000 0.984 346 Q CA 1.417 57.201 55.803 -0.032 0.000 0.875 346 Q CB -0.203 28.518 28.738 -0.029 0.000 0.910 346 Q HN 0.381 nan 8.270 nan 0.000 0.433 347 K N 0.289 120.671 120.400 -0.029 0.000 2.209 347 K HA -0.074 4.159 4.320 -0.145 0.000 0.204 347 K C 1.141 177.727 176.600 -0.024 0.000 1.048 347 K CA 1.189 57.461 56.287 -0.025 0.000 0.940 347 K CB 0.174 32.660 32.500 -0.023 0.000 0.729 347 K HN 0.004 nan 8.250 nan 0.000 0.451 348 S N -0.628 115.056 115.700 -0.026 0.000 2.557 348 S HA 0.174 4.558 4.470 -0.145 0.000 0.223 348 S C 0.496 175.079 174.600 -0.027 0.000 0.969 348 S CA 0.329 58.514 58.200 -0.025 0.000 0.927 348 S CB 1.110 64.293 63.200 -0.028 0.000 0.806 348 S HN 0.588 nan 8.310 nan 0.000 0.489 349 G N 2.000 110.778 108.800 -0.036 0.000 2.182 349 G HA2 -0.235 3.639 3.960 -0.145 0.000 0.248 349 G HA3 -0.235 3.639 3.960 -0.145 0.000 0.248 349 G C -0.140 174.721 174.900 -0.065 0.000 1.042 349 G CA -0.167 44.896 45.100 -0.062 0.000 0.775 349 G HN 0.516 nan 8.290 nan 0.000 0.501 350 I N 0.972 121.525 120.570 -0.029 0.000 2.404 350 I HA 0.455 4.539 4.170 -0.145 0.000 0.293 350 I C 0.464 176.564 176.117 -0.028 0.000 0.992 350 I CA -0.675 60.627 61.300 0.003 0.000 1.149 350 I CB 1.926 39.921 38.000 -0.009 0.000 1.315 350 I HN 0.098 nan 8.210 nan 0.000 0.446 351 S N 3.810 119.485 115.700 -0.042 0.000 2.690 351 S HA 0.608 4.991 4.470 -0.145 0.000 0.291 351 S C -0.617 174.002 174.600 0.033 0.000 1.138 351 S CA -0.562 57.629 58.200 -0.015 0.000 1.013 351 S CB 1.693 64.873 63.200 -0.033 0.000 1.053 351 S HN 0.609 nan 8.310 nan 0.000 0.539 352 C N 1.428 120.795 119.300 0.112 0.000 2.779 352 C HA 0.599 4.972 4.460 -0.145 0.000 0.314 352 C C -0.105 175.078 174.990 0.321 0.000 1.231 352 C CA -0.878 58.275 59.018 0.225 0.000 1.652 352 C CB 1.055 28.918 27.740 0.205 0.000 2.198 352 C HN 0.856 nan 8.230 nan 0.000 0.483 353 L N 2.821 124.333 121.223 0.482 0.000 2.456 353 L HA 0.194 4.448 4.340 -0.145 0.000 0.272 353 L C 0.804 177.855 176.870 0.302 0.000 1.189 353 L CA 0.618 55.736 54.840 0.463 0.000 0.846 353 L CB 0.164 42.563 42.059 0.567 0.000 1.111 353 L HN 0.754 nan 8.230 nan 0.000 0.475 354 N N 3.511 122.345 118.700 0.224 0.000 2.410 354 N HA 0.074 4.727 4.740 -0.145 0.000 0.281 354 N C -0.258 175.336 175.510 0.140 0.000 1.241 354 N CA 0.176 53.319 53.050 0.156 0.000 0.998 354 N CB 0.086 38.641 38.487 0.112 0.000 1.376 354 N HN 0.849 nan 8.380 nan 0.000 0.490 355 G N 2.035 110.930 108.800 0.159 0.000 2.389 355 G HA2 0.119 3.992 3.960 -0.145 0.000 0.328 355 G HA3 0.119 3.992 3.960 -0.145 0.000 0.328 355 G C 0.502 175.427 174.900 0.041 0.000 1.133 355 G CA -0.629 44.541 45.100 0.117 0.000 0.891 355 G HN 0.783 nan 8.290 nan 0.000 0.485 356 N N -0.394 118.211 118.700 -0.159 0.000 2.194 356 N HA 0.416 5.069 4.740 -0.145 0.000 0.231 356 N C -0.001 174.844 175.510 -1.108 0.000 1.247 356 N CA 0.230 52.988 53.050 -0.487 0.000 0.884 356 N CB 1.138 39.453 38.487 -0.285 0.000 1.146 356 N HN 0.719 nan 8.380 nan 0.000 0.516 357 A N -0.847 121.502 122.820 -0.784 0.000 2.557 357 A HA 0.825 5.058 4.320 -0.145 0.000 0.292 357 A C 0.184 177.613 177.584 -0.259 0.000 1.139 357 A CA -0.153 51.499 52.037 -0.640 0.000 0.665 357 A CB 0.762 19.547 19.000 -0.358 0.000 1.285 357 A HN 0.881 nan 8.150 nan 0.000 0.433 358 G N -1.797 106.836 108.800 -0.278 0.000 2.760 358 G HA2 0.132 4.006 3.960 -0.145 0.000 0.246 358 G HA3 0.132 4.006 3.960 -0.145 0.000 0.246 358 G C -0.179 174.318 174.900 -0.671 0.000 1.359 358 G CA -0.097 44.548 45.100 -0.759 0.000 0.861 358 G HN 1.553 nan 8.290 nan 0.000 0.541 359 L N 0.279 120.644 121.223 -1.430 0.000 3.066 359 L HA 0.537 4.790 4.340 -0.145 0.000 0.265 359 L C 0.045 175.989 176.870 -1.542 0.000 1.232 359 L CA -0.183 53.946 54.840 -1.184 0.000 1.031 359 L CB -0.472 41.251 42.059 -0.559 0.000 1.379 359 L HN 0.565 nan 8.230 nan 0.000 0.563 360 F N -3.204 116.396 119.950 -0.584 0.000 2.741 360 F HA 0.640 5.078 4.527 -0.150 0.000 0.313 360 F C -0.729 175.244 175.800 0.289 0.000 1.153 360 F CA -1.907 55.971 58.000 -0.203 0.000 0.931 360 F CB 0.518 39.438 39.000 -0.133 0.000 1.335 360 F HN -0.371 nan 8.300 nan 0.000 0.460 361 C N 1.185 120.857 119.300 0.621 0.000 2.417 361 C HA 0.395 4.768 4.460 -0.145 0.000 0.324 361 C C -0.835 174.487 174.990 0.554 0.000 1.240 361 C CA -0.533 58.806 59.018 0.535 0.000 1.632 361 C CB 1.469 29.450 27.740 0.402 0.000 2.241 361 C HN 0.919 nan 8.230 nan 0.000 0.499 362 W N 4.472 125.949 121.300 0.295 0.000 2.367 362 W HA 0.559 5.140 4.660 -0.132 0.000 0.329 362 W C -1.231 175.555 176.519 0.446 0.000 1.066 362 W CA -0.367 57.143 57.345 0.275 0.000 1.435 362 W CB 0.877 30.408 29.460 0.117 0.000 1.296 362 W HN 0.465 nan 8.180 nan 0.000 0.401 363 V N 5.801 125.850 119.914 0.226 0.000 2.481 363 V HA 0.020 4.053 4.120 -0.145 0.000 0.286 363 V C 0.190 176.187 176.094 -0.162 0.000 1.042 363 V CA -0.322 62.035 62.300 0.096 0.000 0.928 363 V CB 1.467 33.323 31.823 0.056 0.000 0.986 363 V HN 0.365 nan 8.190 nan 0.000 0.462 364 D N 4.838 125.003 120.400 -0.392 0.000 2.411 364 D HA 0.336 4.889 4.640 -0.145 0.000 0.225 364 D C 0.187 176.204 176.300 -0.471 0.000 1.156 364 D CA -0.086 53.340 54.000 -0.956 0.000 0.874 364 D CB 0.972 41.215 40.800 -0.928 0.000 1.034 364 D HN 0.500 nan 8.370 nan 0.000 0.502 365 M N 3.156 122.485 119.600 -0.451 0.000 2.685 365 M HA 0.204 4.598 4.480 -0.145 0.000 0.355 365 M C 1.550 177.634 176.300 -0.359 0.000 1.197 365 M CA -0.338 54.732 55.300 -0.384 0.000 0.947 365 M CB 0.747 33.101 32.600 -0.410 0.000 1.346 365 M HN 0.149 nan 8.290 nan 0.000 0.516 366 R N 0.452 120.758 120.500 -0.324 0.000 2.105 366 R HA -0.145 4.108 4.340 -0.145 0.000 0.239 366 R C 2.020 178.238 176.300 -0.136 0.000 1.135 366 R CA 1.513 57.487 56.100 -0.211 0.000 0.967 366 R CB -0.496 29.676 30.300 -0.212 0.000 0.861 366 R HN 0.599 nan 8.270 nan 0.000 0.442 367 H N -0.033 118.932 119.070 -0.174 0.000 2.567 367 H HA 0.005 4.532 4.556 -0.049 0.000 0.276 367 H C 1.221 176.481 175.328 -0.114 0.000 1.016 367 H CA 0.689 56.663 56.048 -0.124 0.000 1.186 367 H CB -0.025 29.655 29.762 -0.136 0.000 1.351 367 H HN 0.248 nan 8.280 nan 0.000 0.605 368 L N 0.809 121.725 121.223 -0.512 0.000 2.766 368 L HA 0.275 4.528 4.340 -0.145 0.000 0.242 368 L C 0.321 177.165 176.870 -0.044 0.000 1.136 368 L CA -0.131 54.476 54.840 -0.390 0.000 0.933 368 L CB 0.494 42.160 42.059 -0.656 0.000 1.241 368 L HN 0.073 nan 8.230 nan 0.000 0.522 369 L N 0.475 121.672 121.223 -0.043 0.000 2.367 369 L HA 0.168 4.421 4.340 -0.145 0.000 0.275 369 L C 1.675 178.576 176.870 0.052 0.000 1.129 369 L CA 0.090 54.945 54.840 0.025 0.000 0.839 369 L CB 1.117 43.173 42.059 -0.005 0.000 1.133 369 L HN 0.160 nan 8.230 nan 0.000 0.453 370 R N 1.522 122.063 120.500 0.068 0.000 2.091 370 R HA -0.099 4.154 4.340 -0.145 0.000 0.238 370 R C 0.643 176.964 176.300 0.034 0.000 1.136 370 R CA 1.220 57.353 56.100 0.055 0.000 0.959 370 R CB 0.252 30.584 30.300 0.054 0.000 0.856 370 R HN 0.676 nan 8.270 nan 0.000 0.437 371 S N -1.923 113.792 115.700 0.024 0.000 2.638 371 S HA 0.125 4.508 4.470 -0.145 0.000 0.274 371 S C -1.037 173.553 174.600 -0.018 0.000 1.157 371 S CA -0.820 57.384 58.200 0.007 0.000 0.826 371 S CB 1.542 64.748 63.200 0.011 0.000 1.139 371 S HN 0.413 nan 8.310 nan 0.000 0.474 372 N N 1.735 120.415 118.700 -0.033 0.000 2.906 372 N HA 0.106 4.759 4.740 -0.145 0.000 0.282 372 N C -0.056 175.381 175.510 -0.123 0.000 1.293 372 N CA 0.190 53.196 53.050 -0.073 0.000 1.059 372 N CB -0.235 38.218 38.487 -0.056 0.000 1.388 372 N HN 0.650 nan 8.380 nan 0.000 0.533 373 T N -3.831 110.654 114.554 -0.114 0.000 2.907 373 T HA 0.317 4.580 4.350 -0.145 0.000 0.290 373 T C 0.648 175.254 174.700 -0.157 0.000 1.066 373 T CA -0.707 61.315 62.100 -0.130 0.000 1.012 373 T CB 0.749 69.613 68.868 -0.006 0.000 1.184 373 T HN -0.057 nan 8.240 nan 0.000 0.522 374 F N 0.341 120.306 119.950 0.025 0.000 2.367 374 F HA 0.155 4.597 4.527 -0.143 0.000 0.298 374 F C 2.637 178.451 175.800 0.024 0.000 1.094 374 F CA 0.579 58.585 58.000 0.010 0.000 1.409 374 F CB -0.343 38.650 39.000 -0.012 0.000 1.064 374 F HN 0.617 nan 8.300 nan 0.000 0.528 375 E N 0.272 120.588 120.200 0.194 0.000 2.085 375 E HA -0.222 4.041 4.350 -0.145 0.000 0.194 375 E C 2.436 179.115 176.600 0.130 0.000 0.994 375 E CA 1.282 57.766 56.400 0.140 0.000 0.801 375 E CB -0.425 29.337 29.700 0.104 0.000 0.743 375 E HN 0.344 nan 8.360 nan 0.000 0.453 376 A N 1.083 123.964 122.820 0.102 0.000 1.930 376 A HA -0.203 4.031 4.320 -0.145 0.000 0.217 376 A C 2.087 179.756 177.584 0.142 0.000 1.175 376 A CA 1.631 53.727 52.037 0.098 0.000 0.627 376 A CB -0.416 18.618 19.000 0.056 0.000 0.815 376 A HN 0.299 nan 8.150 nan 0.000 0.443 377 E N -0.746 119.541 120.200 0.145 0.000 2.051 377 E HA -0.205 4.058 4.350 -0.145 0.000 0.192 377 E C 2.037 178.803 176.600 0.277 0.000 0.991 377 E CA 1.367 57.890 56.400 0.204 0.000 0.799 377 E CB -0.197 29.594 29.700 0.152 0.000 0.748 377 E HN 0.455 nan 8.360 nan 0.000 0.449 378 M N 0.783 120.519 119.600 0.227 0.000 2.073 378 M HA -0.228 4.165 4.480 -0.145 0.000 0.258 378 M C 2.364 178.872 176.300 0.347 0.000 1.070 378 M CA 1.887 57.349 55.300 0.270 0.000 1.103 378 M CB -1.094 31.622 32.600 0.194 0.000 1.321 378 M HN 0.262 nan 8.290 nan 0.000 0.405 379 E N 0.280 120.626 120.200 0.244 0.000 2.070 379 E HA -0.254 4.009 4.350 -0.145 0.000 0.197 379 E C 1.996 178.716 176.600 0.199 0.000 1.004 379 E CA 1.400 57.920 56.400 0.200 0.000 0.805 379 E CB -0.179 29.608 29.700 0.144 0.000 0.744 379 E HN 0.294 nan 8.360 nan 0.000 0.451 380 L N 0.139 121.500 121.223 0.231 0.000 2.083 380 L HA -0.092 4.161 4.340 -0.145 0.000 0.209 380 L C 1.987 178.968 176.870 0.185 0.000 1.083 380 L CA 1.957 56.912 54.840 0.193 0.000 0.752 380 L CB -0.880 41.304 42.059 0.209 0.000 0.899 380 L HN 0.421 nan 8.230 nan 0.000 0.433 381 W N 0.951 122.363 121.300 0.187 0.000 2.355 381 W HA -0.200 4.370 4.660 -0.150 0.000 0.309 381 W C 2.403 178.944 176.519 0.038 0.000 1.206 381 W CA 2.238 59.697 57.345 0.189 0.000 1.284 381 W CB -0.141 29.459 29.460 0.233 0.000 1.145 381 W HN 0.058 nan 8.180 nan 0.000 0.502 382 K N 0.251 120.691 120.400 0.067 0.000 2.044 382 K HA -0.226 4.007 4.320 -0.145 0.000 0.210 382 K C 2.036 178.548 176.600 -0.147 0.000 1.049 382 K CA 2.168 58.415 56.287 -0.065 0.000 0.927 382 K CB -0.462 32.178 32.500 0.233 0.000 0.713 382 K HN 0.150 nan 8.250 nan 0.000 0.443 383 K N 0.802 121.127 120.400 -0.124 0.000 2.032 383 K HA -0.127 4.106 4.320 -0.145 0.000 0.209 383 K C 2.209 178.500 176.600 -0.516 0.000 1.048 383 K CA 1.457 57.597 56.287 -0.246 0.000 0.927 383 K CB -0.295 32.079 32.500 -0.209 0.000 0.712 383 K HN 0.137 nan 8.250 nan 0.000 0.441 384 I N 0.850 121.065 120.570 -0.592 0.000 2.163 384 I HA -0.285 3.798 4.170 -0.145 0.000 0.243 384 I C 2.286 178.036 176.117 -0.613 0.000 1.085 384 I CA 1.183 62.074 61.300 -0.681 0.000 1.347 384 I CB -0.328 37.349 38.000 -0.539 0.000 1.044 384 I HN -0.057 nan 8.210 nan 0.000 0.408 385 V N -0.386 119.095 119.914 -0.722 0.000 2.323 385 V HA -0.247 3.786 4.120 -0.145 0.000 0.244 385 V C 2.040 177.742 176.094 -0.653 0.000 1.041 385 V CA 1.733 63.565 62.300 -0.780 0.000 1.025 385 V CB -0.717 30.359 31.823 -1.246 0.000 0.656 385 V HN 0.302 nan 8.190 nan 0.000 0.451 386 Y N 0.159 120.255 120.300 -0.340 0.000 2.517 386 Y HA 0.109 4.572 4.550 -0.144 0.000 0.281 386 Y C 2.328 178.064 175.900 -0.274 0.000 1.125 386 Y CA 0.412 58.391 58.100 -0.201 0.000 1.283 386 Y CB 0.027 38.396 38.460 -0.152 0.000 1.042 386 Y HN 0.355 nan 8.280 nan 0.000 0.547 387 E N -1.072 118.909 120.200 -0.365 0.000 2.279 387 E HA 0.021 4.284 4.350 -0.145 0.000 0.199 387 E C 1.894 177.965 176.600 -0.880 0.000 0.893 387 E CA 0.808 56.917 56.400 -0.485 0.000 0.978 387 E CB -0.072 29.442 29.700 -0.311 0.000 0.964 387 E HN 0.128 nan 8.360 nan 0.000 0.486 388 V N 1.204 120.669 119.914 -0.749 0.000 2.871 388 V HA -0.104 3.929 4.120 -0.145 0.000 0.256 388 V C 0.191 176.007 176.094 -0.463 0.000 1.082 388 V CA 0.929 62.883 62.300 -0.577 0.000 1.105 388 V CB -0.915 30.575 31.823 -0.556 0.000 0.713 388 V HN 0.376 nan 8.190 nan 0.000 0.473 389 H N -1.413 117.534 119.070 -0.205 0.000 2.880 389 H HA -0.118 4.352 4.556 -0.143 0.000 0.304 389 H C -0.221 175.006 175.328 -0.167 0.000 1.259 389 H CA 0.494 56.452 56.048 -0.150 0.000 1.153 389 H CB -1.906 27.821 29.762 -0.057 0.000 1.395 389 H HN 0.374 nan 8.280 nan 0.000 0.420 390 L N 0.981 122.090 121.223 -0.192 0.000 2.362 390 L HA 0.353 4.606 4.340 -0.145 0.000 0.275 390 L C 0.665 177.414 176.870 -0.202 0.000 0.998 390 L CA -0.695 54.037 54.840 -0.180 0.000 0.820 390 L CB 2.047 43.984 42.059 -0.202 0.000 1.270 390 L HN 0.022 nan 8.230 nan 0.000 0.415 391 N N 4.551 123.160 118.700 -0.151 0.000 2.437 391 N HA 0.634 5.288 4.740 -0.145 0.000 0.259 391 N C -1.038 174.444 175.510 -0.047 0.000 0.983 391 N CA -0.392 52.592 53.050 -0.112 0.000 0.937 391 N CB 0.781 39.197 38.487 -0.119 0.000 1.122 391 N HN 0.545 nan 8.380 nan 0.000 0.499 392 I N -0.839 119.791 120.570 0.102 0.000 3.074 392 I HA 0.609 4.692 4.170 -0.145 0.000 0.310 392 I C -0.922 175.405 176.117 0.351 0.000 1.153 392 I CA -1.014 60.398 61.300 0.186 0.000 0.993 392 I CB 2.198 40.322 38.000 0.206 0.000 1.237 392 I HN 0.178 nan 8.210 nan 0.000 0.443 393 S N 4.442 120.293 115.700 0.252 0.000 2.422 393 S HA 0.449 4.832 4.470 -0.145 0.000 0.298 393 S C -2.396 172.217 174.600 0.020 0.000 1.118 393 S CA -1.102 57.193 58.200 0.158 0.000 1.083 393 S CB 0.557 63.855 63.200 0.163 0.000 0.971 393 S HN 0.511 nan 8.310 nan 0.000 0.478 394 P HA 0.160 nan 4.420 nan 0.000 0.274 394 P C 0.915 177.945 177.300 -0.451 0.000 1.231 394 P CA -0.285 62.362 63.100 -0.755 0.000 0.790 394 P CB 0.629 31.844 31.700 -0.808 0.000 0.951 395 G N 1.383 109.921 108.800 -0.437 0.000 2.471 395 G HA2 -0.214 3.659 3.960 -0.145 0.000 0.219 395 G HA3 -0.214 3.659 3.960 -0.145 0.000 0.219 395 G C 1.512 176.380 174.900 -0.053 0.000 1.125 395 G CA 0.849 45.939 45.100 -0.017 0.000 0.775 395 G HN 0.609 nan 8.290 nan 0.000 0.548 396 S N 0.221 115.813 115.700 -0.179 0.000 2.406 396 S HA -0.057 4.326 4.470 -0.145 0.000 0.228 396 S C 2.295 176.584 174.600 -0.518 0.000 1.020 396 S CA 1.384 59.346 58.200 -0.397 0.000 0.965 396 S CB -0.325 62.576 63.200 -0.499 0.000 0.798 396 S HN 0.246 nan 8.310 nan 0.000 0.488 397 S N 0.040 115.477 115.700 -0.438 0.000 2.447 397 S HA -0.038 4.345 4.470 -0.145 0.000 0.233 397 S C 1.390 175.695 174.600 -0.492 0.000 1.006 397 S CA 0.972 58.908 58.200 -0.439 0.000 0.957 397 S CB -0.766 62.241 63.200 -0.322 0.000 0.773 397 S HN 0.742 nan 8.310 nan 0.000 0.507 398 C N 1.195 120.246 119.300 -0.415 0.000 2.906 398 C HA 0.438 4.812 4.460 -0.145 0.000 0.274 398 C C 0.309 174.996 174.990 -0.504 0.000 1.257 398 C CA -0.570 58.202 59.018 -0.411 0.000 1.695 398 C CB -1.416 26.163 27.740 -0.269 0.000 1.958 398 C HN 0.693 nan 8.230 nan 0.000 0.619 399 H N -1.630 117.198 119.070 -0.402 0.000 2.839 399 H HA -0.204 4.265 4.556 -0.144 0.000 0.298 399 H C 0.598 175.820 175.328 -0.176 0.000 1.224 399 H CA 1.012 56.847 56.048 -0.356 0.000 1.144 399 H CB -1.783 27.652 29.762 -0.546 0.000 1.372 399 H HN 0.598 nan 8.280 nan 0.000 0.408 400 C N 2.045 121.345 119.300 -0.000 0.000 2.644 400 C HA 0.169 4.542 4.460 -0.145 0.000 0.417 400 C C 2.487 177.663 174.990 0.310 0.000 1.304 400 C CA 0.653 59.776 59.018 0.174 0.000 2.035 400 C CB 0.227 28.155 27.740 0.314 0.000 2.673 400 C HN 0.740 nan 8.230 nan 0.000 0.602 401 T N 1.091 115.833 114.554 0.312 0.000 2.995 401 T HA -0.005 4.258 4.350 -0.145 0.000 0.269 401 T C 0.323 175.216 174.700 0.322 0.000 1.091 401 T CA 0.945 63.206 62.100 0.269 0.000 1.128 401 T CB -0.193 68.749 68.868 0.123 0.000 0.891 401 T HN 0.908 nan 8.240 nan 0.000 0.492 402 E N 1.708 122.110 120.200 0.336 0.000 2.210 402 E HA 0.543 4.806 4.350 -0.145 0.000 0.266 402 E C -3.242 173.456 176.600 0.163 0.000 0.883 402 E CA -3.103 53.414 56.400 0.195 0.000 0.761 402 E CB 1.720 31.590 29.700 0.284 0.000 1.156 402 E HN 0.084 nan 8.360 nan 0.000 0.412 403 P HA 0.101 nan 4.420 nan 0.000 0.271 403 P C 0.752 178.031 177.300 -0.035 0.000 1.233 403 P CA 0.898 63.792 63.100 -0.343 0.000 0.789 403 P CB 0.590 31.880 31.700 -0.684 0.000 0.951 404 G N -1.659 107.135 108.800 -0.010 0.000 2.234 404 G HA2 -0.187 3.686 3.960 -0.145 0.000 0.235 404 G HA3 -0.187 3.686 3.960 -0.145 0.000 0.235 404 G C -0.574 174.293 174.900 -0.055 0.000 0.997 404 G CA -0.625 44.466 45.100 -0.015 0.000 0.623 404 G HN 0.368 nan 8.290 nan 0.000 0.514 405 W N 0.241 121.440 121.300 -0.170 0.000 2.376 405 W HA 0.770 5.357 4.660 -0.121 0.000 0.322 405 W C -0.139 175.994 176.519 -0.643 0.000 1.160 405 W CA -0.594 56.448 57.345 -0.504 0.000 1.218 405 W CB 0.588 29.446 29.460 -1.004 0.000 1.205 405 W HN 0.004 nan 8.180 nan 0.000 0.559 406 F N 1.496 121.181 119.950 -0.443 0.000 2.588 406 F HA 0.446 4.886 4.527 -0.144 0.000 0.310 406 F C 0.092 175.874 175.800 -0.031 0.000 1.082 406 F CA -1.688 56.206 58.000 -0.176 0.000 0.929 406 F CB 1.769 40.735 39.000 -0.056 0.000 1.254 406 F HN 0.117 nan 8.300 nan 0.000 0.455 407 R N 1.914 122.627 120.500 0.354 0.000 2.265 407 R HA 0.759 5.012 4.340 -0.145 0.000 0.319 407 R C -1.831 174.625 176.300 0.259 0.000 1.006 407 R CA -0.388 55.940 56.100 0.380 0.000 0.880 407 R CB 1.211 31.641 30.300 0.216 0.000 1.077 407 R HN 0.561 nan 8.270 nan 0.000 0.454 408 V N 5.076 125.154 119.914 0.273 0.000 2.407 408 V HA 0.258 4.291 4.120 -0.145 0.000 0.291 408 V C -0.191 176.040 176.094 0.229 0.000 1.018 408 V CA -0.904 61.518 62.300 0.203 0.000 0.842 408 V CB 1.540 33.466 31.823 0.172 0.000 0.996 408 V HN 0.884 nan 8.190 nan 0.000 0.426 409 C N 5.645 125.015 119.300 0.116 0.000 2.514 409 C HA 0.398 4.771 4.460 -0.145 0.000 0.392 409 C C 1.234 176.224 174.990 0.001 0.000 1.294 409 C CA -0.346 58.678 59.018 0.011 0.000 1.957 409 C CB -0.425 27.290 27.740 -0.041 0.000 2.541 409 C HN 0.948 nan 8.230 nan 0.000 0.569 410 F N -0.110 119.847 119.950 0.010 0.000 2.728 410 F HA 0.467 4.908 4.527 -0.144 0.000 0.314 410 F C 1.322 177.077 175.800 -0.076 0.000 1.094 410 F CA 0.180 58.154 58.000 -0.043 0.000 1.217 410 F CB -0.582 38.385 39.000 -0.055 0.000 1.056 410 F HN 0.416 nan 8.300 nan 0.000 0.577 411 A N 0.344 123.057 122.820 -0.180 0.000 2.387 411 A HA 0.230 4.463 4.320 -0.145 0.000 0.234 411 A C 0.992 178.514 177.584 -0.104 0.000 1.253 411 A CA 0.157 52.145 52.037 -0.083 0.000 0.894 411 A CB -0.754 18.132 19.000 -0.191 0.000 0.963 411 A HN 0.301 nan 8.150 nan 0.000 0.508 412 N N 0.429 119.069 118.700 -0.099 0.000 2.376 412 N HA 0.365 5.018 4.740 -0.145 0.000 0.249 412 N C -0.704 174.777 175.510 -0.048 0.000 1.140 412 N CA -0.065 52.936 53.050 -0.082 0.000 0.870 412 N CB -0.251 38.172 38.487 -0.108 0.000 1.124 412 N HN 0.330 nan 8.380 nan 0.000 0.505 413 L N -4.149 117.057 121.223 -0.029 0.000 2.940 413 L HA 0.684 4.937 4.340 -0.145 0.000 0.270 413 L C -2.955 173.915 176.870 0.001 0.000 1.030 413 L CA -2.207 52.630 54.840 -0.006 0.000 0.928 413 L CB -0.351 41.697 42.059 -0.019 0.000 1.506 413 L HN -0.244 nan 8.230 nan 0.000 0.405 414 P HA 0.261 nan 4.420 nan 0.000 0.271 414 P C 0.465 177.765 177.300 0.000 0.000 1.216 414 P CA -0.256 62.850 63.100 0.011 0.000 0.776 414 P CB 0.908 32.622 31.700 0.024 0.000 0.881 415 E N 3.173 123.369 120.200 -0.007 0.000 2.070 415 E HA -0.305 3.958 4.350 -0.145 0.000 0.197 415 E C 1.735 178.326 176.600 -0.015 0.000 1.004 415 E CA 1.505 57.896 56.400 -0.016 0.000 0.805 415 E CB -0.009 29.678 29.700 -0.022 0.000 0.744 415 E HN 0.392 nan 8.360 nan 0.000 0.451 416 R N -0.422 120.075 120.500 -0.005 0.000 2.096 416 R HA -0.084 4.169 4.340 -0.145 0.000 0.235 416 R C 2.154 178.450 176.300 -0.007 0.000 1.127 416 R CA 1.814 57.914 56.100 -0.000 0.000 0.968 416 R CB -0.796 29.513 30.300 0.016 0.000 0.861 416 R HN 0.040 nan 8.270 nan 0.000 0.440 417 T N 1.661 116.212 114.554 -0.004 0.000 2.904 417 T HA -0.042 4.221 4.350 -0.145 0.000 0.267 417 T C 1.674 176.316 174.700 -0.098 0.000 1.059 417 T CA 0.941 63.010 62.100 -0.052 0.000 1.137 417 T CB -0.149 68.714 68.868 -0.008 0.000 0.879 417 T HN 0.100 nan 8.240 nan 0.000 0.467 418 L N 1.842 123.031 121.223 -0.057 0.000 2.083 418 L HA -0.075 4.178 4.340 -0.145 0.000 0.209 418 L C 1.765 178.601 176.870 -0.057 0.000 1.083 418 L CA 1.808 56.616 54.840 -0.052 0.000 0.752 418 L CB -0.702 41.342 42.059 -0.026 0.000 0.899 418 L HN 0.103 nan 8.230 nan 0.000 0.433 419 D N -0.704 119.668 120.400 -0.047 0.000 2.117 419 D HA -0.187 4.366 4.640 -0.145 0.000 0.198 419 D C 2.197 178.468 176.300 -0.048 0.000 0.982 419 D CA 1.352 55.328 54.000 -0.041 0.000 0.828 419 D CB -0.212 40.572 40.800 -0.028 0.000 0.967 419 D HN 0.308 nan 8.370 nan 0.000 0.464 420 L N 1.359 122.543 121.223 -0.065 0.000 2.012 420 L HA -0.148 4.105 4.340 -0.145 0.000 0.210 420 L C 2.238 179.049 176.870 -0.099 0.000 1.073 420 L CA 1.906 56.698 54.840 -0.081 0.000 0.748 420 L CB -0.830 41.150 42.059 -0.131 0.000 0.891 420 L HN -0.023 nan 8.230 nan 0.000 0.431 421 A N -0.877 121.865 122.820 -0.130 0.000 1.908 421 A HA -0.250 3.983 4.320 -0.145 0.000 0.218 421 A C 2.218 179.755 177.584 -0.078 0.000 1.181 421 A CA 2.271 54.235 52.037 -0.122 0.000 0.627 421 A CB -0.571 18.354 19.000 -0.125 0.000 0.818 421 A HN 0.503 nan 8.150 nan 0.000 0.445 422 M N -0.560 119.004 119.600 -0.060 0.000 2.117 422 M HA -0.191 4.202 4.480 -0.145 0.000 0.262 422 M C 2.240 178.524 176.300 -0.025 0.000 1.065 422 M CA 1.590 56.865 55.300 -0.041 0.000 1.114 422 M CB -1.537 31.042 32.600 -0.036 0.000 1.361 422 M HN 0.557 nan 8.290 nan 0.000 0.408 423 Q N -0.320 119.466 119.800 -0.022 0.000 2.046 423 Q HA -0.114 4.139 4.340 -0.145 0.000 0.200 423 Q C 2.176 178.184 176.000 0.012 0.000 0.975 423 Q CA 1.189 56.991 55.803 -0.003 0.000 0.836 423 Q CB -0.176 28.561 28.738 -0.001 0.000 0.896 423 Q HN 0.507 nan 8.270 nan 0.000 0.428 424 R N 0.215 120.715 120.500 -0.000 0.000 2.127 424 R HA -0.146 4.107 4.340 -0.145 0.000 0.238 424 R C 2.218 178.538 176.300 0.033 0.000 1.134 424 R CA 0.896 57.005 56.100 0.015 0.000 0.975 424 R CB -0.371 29.920 30.300 -0.016 0.000 0.865 424 R HN 0.195 nan 8.270 nan 0.000 0.447 425 L N 1.389 122.616 121.223 0.007 0.000 2.095 425 L HA -0.066 4.187 4.340 -0.145 0.000 0.204 425 L C 2.265 179.187 176.870 0.087 0.000 1.080 425 L CA 1.758 56.617 54.840 0.032 0.000 0.759 425 L CB -0.343 41.697 42.059 -0.030 0.000 0.914 425 L HN -0.126 nan 8.230 nan 0.000 0.439 426 K N 0.161 120.588 120.400 0.045 0.000 2.026 426 K HA -0.068 4.165 4.320 -0.145 0.000 0.208 426 K C 2.000 178.639 176.600 0.065 0.000 1.048 426 K CA 1.429 57.738 56.287 0.037 0.000 0.929 426 K CB -0.453 32.057 32.500 0.016 0.000 0.713 426 K HN 0.424 nan 8.250 nan 0.000 0.439 427 A N 0.933 123.804 122.820 0.084 0.000 1.865 427 A HA -0.209 4.024 4.320 -0.145 0.000 0.217 427 A C 2.177 179.858 177.584 0.161 0.000 1.191 427 A CA 1.750 53.849 52.037 0.103 0.000 0.623 427 A CB -1.037 18.025 19.000 0.104 0.000 0.826 427 A HN 0.423 nan 8.150 nan 0.000 0.444 428 F N 1.463 121.447 119.950 0.057 0.000 2.063 428 F HA -0.275 4.162 4.527 -0.150 0.000 0.298 428 F C 2.377 178.299 175.800 0.205 0.000 1.109 428 F CA 2.712 60.772 58.000 0.100 0.000 1.212 428 F CB -0.707 38.273 39.000 -0.034 0.000 0.973 428 F HN 0.154 nan 8.300 nan 0.000 0.480 429 V N -0.724 119.145 119.914 -0.075 0.000 2.295 429 V HA -0.064 3.970 4.120 -0.145 0.000 0.246 429 V C 2.360 178.490 176.094 0.060 0.000 1.049 429 V CA 1.863 64.085 62.300 -0.130 0.000 1.024 429 V CB -2.115 29.619 31.823 -0.148 0.000 0.648 429 V HN 0.422 nan 8.190 nan 0.000 0.447 430 G N -0.049 108.773 108.800 0.037 0.000 3.061 430 G HA2 -0.002 3.871 3.960 -0.145 0.000 0.208 430 G HA3 -0.002 3.871 3.960 -0.145 0.000 0.208 430 G C 1.164 176.077 174.900 0.021 0.000 1.175 430 G CA 0.734 45.856 45.100 0.037 0.000 0.812 430 G HN 0.630 nan 8.290 nan 0.000 0.523 431 E N -0.869 119.351 120.200 0.034 0.000 2.514 431 E HA 0.199 4.462 4.350 -0.145 0.000 0.215 431 E C 0.422 176.903 176.600 -0.198 0.000 0.946 431 E CA -0.037 56.354 56.400 -0.016 0.000 1.038 431 E CB 0.230 30.013 29.700 0.138 0.000 1.069 431 E HN 0.364 nan 8.360 nan 0.000 0.503 432 Y N -1.626 118.500 120.300 -0.290 0.000 2.666 432 Y HA 0.368 4.829 4.550 -0.148 0.000 0.260 432 Y C -0.859 174.548 175.900 -0.823 0.000 1.089 432 Y CA -0.475 57.297 58.100 -0.546 0.000 1.246 432 Y CB 0.628 38.625 38.460 -0.771 0.000 1.353 432 Y HN -0.128 nan 8.280 nan 0.000 0.558 433 Y N 0.000 120.243 120.300 -0.095 0.000 2.660 433 Y HA 0.000 4.476 4.550 -0.124 0.000 0.201 433 Y CA 0.000 58.054 58.100 -0.077 0.000 1.940 433 Y CB 0.000 38.408 38.460 -0.086 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758