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 1hxd_1_B DATA FIRST_RESID 4 DATA SEQUENCE NTVPLKLIAL LANGEFHSGE QLGETLGMSR AAINKHIQTL RDWGVDVFTV DATA SEQUENCE PGKGYSLPEP IQLLNAKQIL GQLDGGSVAV LPVIDSTNQY LLDRIGELKS DATA SEQUENCE GDACIAEYQQ AGRGRRGRKW FSPFGANLYL SMFWRLEQGP AAAIGLSLVI DATA SEQUENCE GIVMAEVLRK LGADKVRVKW PNDLYLQDRK LAGILVELTG KTGDAAQIVI DATA SEQUENCE GAGINMAMXX XXXXXXXQGW ITLQEAGINL DRNTLAAMLI RELRAALELF DATA SEQUENCE EQEGLAPYLS RWEKLDNFIN RPVKLIIGDK EIFGISRGID KQGALLLEQD DATA SEQUENCE GIIKPWMGGE ISLR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.496 175.510 -0.024 0.000 1.280 4 N CA 0.000 53.051 53.050 0.003 0.000 0.885 4 N CB 0.000 38.548 38.487 0.102 0.000 1.341 5 T N -0.725 113.809 114.554 -0.033 0.000 2.869 5 T HA -0.182 4.169 4.350 0.000 0.000 0.270 5 T C 1.903 176.545 174.700 -0.096 0.000 1.082 5 T CA 1.735 63.814 62.100 -0.035 0.000 1.123 5 T CB -0.888 67.963 68.868 -0.028 0.000 0.856 5 T HN 0.237 nan 8.240 nan 0.000 0.499 6 V N 1.334 121.124 119.914 -0.206 0.000 2.215 6 V HA -0.146 3.974 4.120 0.000 0.000 0.246 6 V C -0.082 175.818 176.094 -0.323 0.000 1.047 6 V CA 1.462 63.533 62.300 -0.382 0.000 0.999 6 V CB -2.417 28.914 31.823 -0.820 0.000 0.635 6 V HN 0.302 nan 8.190 nan 0.000 0.450 7 P HA -0.121 nan 4.420 nan 0.000 0.215 7 P C 1.620 178.857 177.300 -0.105 0.000 1.157 7 P CA 1.644 64.598 63.100 -0.243 0.000 0.874 7 P CB -0.394 31.094 31.700 -0.353 0.000 0.790 8 L N -3.409 117.828 121.223 0.024 0.000 2.599 8 L HA 0.159 4.499 4.340 0.000 0.000 0.230 8 L C 1.808 178.672 176.870 -0.010 0.000 1.141 8 L CA 1.293 56.163 54.840 0.048 0.000 0.877 8 L CB -1.294 40.852 42.059 0.146 0.000 1.009 8 L HN -0.216 nan 8.230 nan 0.000 0.447 9 K N 0.870 121.231 120.400 -0.066 0.000 2.099 9 K HA 0.162 4.482 4.320 0.000 0.000 0.203 9 K C 1.795 178.334 176.600 -0.100 0.000 1.047 9 K CA 1.069 57.312 56.287 -0.072 0.000 0.963 9 K CB -0.041 32.406 32.500 -0.087 0.000 0.759 9 K HN 0.401 nan 8.250 nan 0.000 0.451 10 L N -0.430 120.708 121.223 -0.142 0.000 2.446 10 L HA 0.115 4.456 4.340 0.000 0.000 0.219 10 L C 1.854 178.612 176.870 -0.186 0.000 1.116 10 L CA 0.793 55.527 54.840 -0.177 0.000 0.844 10 L CB -1.190 40.748 42.059 -0.201 0.000 0.970 10 L HN -0.085 nan 8.230 nan 0.000 0.457 11 I N 1.250 121.723 120.570 -0.161 0.000 2.493 11 I HA -0.058 4.112 4.170 0.000 0.000 0.254 11 I C 2.317 178.391 176.117 -0.072 0.000 1.160 11 I CA 1.111 62.319 61.300 -0.153 0.000 1.445 11 I CB -0.631 37.222 38.000 -0.245 0.000 1.086 11 I HN 0.220 nan 8.210 nan 0.000 0.433 12 A N 0.001 122.790 122.820 -0.052 0.000 1.970 12 A HA -0.003 4.318 4.320 0.000 0.000 0.216 12 A C 2.208 179.758 177.584 -0.056 0.000 1.170 12 A CA 1.187 53.215 52.037 -0.016 0.000 0.645 12 A CB -0.706 18.293 19.000 -0.001 0.000 0.816 12 A HN 0.480 nan 8.150 nan 0.000 0.447 13 L N -0.815 120.327 121.223 -0.136 0.000 2.109 13 L HA -0.099 4.241 4.340 0.000 0.000 0.207 13 L C 2.247 178.882 176.870 -0.392 0.000 1.086 13 L CA 0.882 55.581 54.840 -0.235 0.000 0.760 13 L CB -0.460 41.412 42.059 -0.311 0.000 0.910 13 L HN 0.325 nan 8.230 nan 0.000 0.437 14 L N -0.533 120.482 121.223 -0.346 0.000 2.270 14 L HA 0.048 4.388 4.340 0.000 0.000 0.210 14 L C 2.747 179.647 176.870 0.050 0.000 1.104 14 L CA 0.609 55.326 54.840 -0.205 0.000 0.804 14 L CB -0.750 41.229 42.059 -0.133 0.000 0.937 14 L HN 0.136 nan 8.230 nan 0.000 0.450 15 A N 1.679 124.514 122.820 0.025 0.000 2.148 15 A HA -0.231 4.089 4.320 0.000 0.000 0.222 15 A C 1.922 179.566 177.584 0.099 0.000 1.161 15 A CA 1.867 53.950 52.037 0.076 0.000 0.662 15 A CB -0.909 18.139 19.000 0.079 0.000 0.799 15 A HN 0.700 nan 8.150 nan 0.000 0.466 16 N N -0.587 118.187 118.700 0.124 0.000 2.515 16 N HA 0.106 4.846 4.740 0.000 0.000 0.191 16 N C 1.112 176.697 175.510 0.125 0.000 1.182 16 N CA 1.223 54.345 53.050 0.120 0.000 0.879 16 N CB -0.601 37.960 38.487 0.123 0.000 0.984 16 N HN 0.780 nan 8.380 nan 0.000 0.453 17 G N -0.180 108.707 108.800 0.145 0.000 2.189 17 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 17 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 17 G C -0.010 174.976 174.900 0.143 0.000 0.975 17 G CA 0.617 45.802 45.100 0.141 0.000 0.644 17 G HN 0.497 nan 8.290 nan 0.000 0.537 18 E N -0.799 119.474 120.200 0.122 0.000 2.371 18 E HA 0.613 4.963 4.350 0.000 0.000 0.257 18 E C 0.125 176.604 176.600 -0.201 0.000 1.134 18 E CA -0.981 55.403 56.400 -0.026 0.000 0.919 18 E CB 0.224 29.838 29.700 -0.143 0.000 1.025 18 E HN 0.171 nan 8.360 nan 0.000 0.438 19 F N 1.869 121.643 119.950 -0.293 0.000 2.467 19 F HA 0.180 4.707 4.527 0.000 0.000 0.362 19 F C -0.203 175.326 175.800 -0.451 0.000 1.090 19 F CA 0.120 57.966 58.000 -0.256 0.000 1.202 19 F CB 0.292 39.202 39.000 -0.151 0.000 1.113 19 F HN 0.391 nan 8.300 nan 0.000 0.541 20 H N 2.395 121.027 119.070 -0.730 0.000 2.823 20 H HA 0.261 4.817 4.556 0.000 0.000 0.332 20 H C -0.372 174.711 175.328 -0.408 0.000 0.980 20 H CA -0.894 54.936 56.048 -0.363 0.000 1.286 20 H CB 1.290 30.947 29.762 -0.175 0.000 1.541 20 H HN 0.507 nan 8.280 nan 0.000 0.521 21 S N 1.838 117.506 115.700 -0.053 0.000 2.562 21 S HA 0.095 4.565 4.470 0.000 0.000 0.281 21 S C 1.653 176.274 174.600 0.035 0.000 1.333 21 S CA -0.125 58.075 58.200 0.001 0.000 1.052 21 S CB 1.173 64.409 63.200 0.060 0.000 0.884 21 S HN 0.856 nan 8.310 nan 0.000 0.506 22 G N 2.372 111.184 108.800 0.020 0.000 2.432 22 G HA2 -0.122 3.838 3.960 0.000 0.000 0.219 22 G HA3 -0.122 3.838 3.960 0.000 0.000 0.219 22 G C 1.088 176.021 174.900 0.055 0.000 1.135 22 G CA 0.797 45.949 45.100 0.087 0.000 0.767 22 G HN 0.840 nan 8.290 nan 0.000 0.550 23 E N 0.541 120.762 120.200 0.035 0.000 2.007 23 E HA -0.237 4.113 4.350 0.000 0.000 0.203 23 E C 2.663 179.283 176.600 0.033 0.000 1.020 23 E CA 1.912 58.329 56.400 0.029 0.000 0.845 23 E CB -0.264 29.452 29.700 0.025 0.000 0.779 23 E HN 0.703 nan 8.360 nan 0.000 0.466 24 Q N 1.003 120.828 119.800 0.042 0.000 2.061 24 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 24 Q C 2.183 178.206 176.000 0.038 0.000 0.984 24 Q CA 1.889 57.719 55.803 0.045 0.000 0.846 24 Q CB -0.738 28.035 28.738 0.059 0.000 0.902 24 Q HN 0.283 nan 8.270 nan 0.000 0.421 25 L N 0.500 121.749 121.223 0.044 0.000 2.042 25 L HA -0.067 4.273 4.340 0.000 0.000 0.210 25 L C 2.620 179.494 176.870 0.007 0.000 1.076 25 L CA 1.234 56.081 54.840 0.012 0.000 0.749 25 L CB -1.248 40.810 42.059 -0.001 0.000 0.893 25 L HN 0.494 nan 8.230 nan 0.000 0.432 26 G N 0.113 108.926 108.800 0.022 0.000 2.402 26 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 26 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 26 G C 1.485 176.391 174.900 0.010 0.000 1.162 26 G CA 0.779 45.888 45.100 0.016 0.000 0.777 26 G HN 0.529 nan 8.290 nan 0.000 0.539 27 E N 0.919 121.127 120.200 0.014 0.000 2.012 27 E HA -0.256 4.094 4.350 0.000 0.000 0.197 27 E C 2.447 179.052 176.600 0.007 0.000 1.007 27 E CA 2.305 58.712 56.400 0.012 0.000 0.816 27 E CB -1.046 28.663 29.700 0.016 0.000 0.762 27 E HN 0.350 nan 8.360 nan 0.000 0.451 28 T N -0.598 113.960 114.554 0.007 0.000 2.996 28 T HA -0.082 4.268 4.350 0.000 0.000 0.271 28 T C 1.920 176.615 174.700 -0.008 0.000 1.126 28 T CA 1.379 63.480 62.100 0.001 0.000 1.103 28 T CB -0.245 68.624 68.868 0.000 0.000 0.870 28 T HN 0.268 nan 8.240 nan 0.000 0.528 29 L N -0.516 120.701 121.223 -0.010 0.000 2.470 29 L HA 0.483 4.824 4.340 0.000 0.000 0.219 29 L C 2.094 178.959 176.870 -0.008 0.000 1.071 29 L CA 0.343 55.174 54.840 -0.016 0.000 0.850 29 L CB -0.164 41.880 42.059 -0.024 0.000 1.040 29 L HN 0.435 nan 8.230 nan 0.000 0.475 30 G N -0.035 108.764 108.800 -0.001 0.000 2.135 30 G HA2 -0.174 3.786 3.960 0.000 0.000 0.183 30 G HA3 -0.174 3.786 3.960 0.000 0.000 0.183 30 G C 0.054 174.958 174.900 0.007 0.000 1.004 30 G CA -0.268 44.833 45.100 0.002 0.000 0.677 30 G HN 0.067 nan 8.290 nan 0.000 0.512 31 M N 0.695 120.300 119.600 0.009 0.000 2.762 31 M HA 0.569 5.049 4.480 0.000 0.000 0.306 31 M C 0.653 176.960 176.300 0.012 0.000 1.223 31 M CA -0.617 54.693 55.300 0.017 0.000 0.896 31 M CB 1.838 34.456 32.600 0.030 0.000 1.684 31 M HN 0.310 nan 8.290 nan 0.000 0.491 32 S N 0.360 116.066 115.700 0.010 0.000 2.585 32 S HA 0.387 4.858 4.470 0.000 0.000 0.277 32 S C 0.950 175.555 174.600 0.008 0.000 1.241 32 S CA -0.979 57.224 58.200 0.005 0.000 1.041 32 S CB 1.196 64.394 63.200 -0.004 0.000 0.987 32 S HN 0.705 nan 8.310 nan 0.000 0.512 33 R N 1.684 122.193 120.500 0.014 0.000 2.105 33 R HA -0.144 4.196 4.340 0.000 0.000 0.239 33 R C 2.108 178.420 176.300 0.020 0.000 1.135 33 R CA 1.428 57.545 56.100 0.029 0.000 0.967 33 R CB -1.151 29.164 30.300 0.025 0.000 0.861 33 R HN 0.705 nan 8.270 nan 0.000 0.442 34 A N 1.997 124.817 122.820 -0.001 0.000 1.898 34 A HA 0.007 4.327 4.320 0.000 0.000 0.216 34 A C 2.579 180.134 177.584 -0.049 0.000 1.181 34 A CA 1.486 53.512 52.037 -0.018 0.000 0.620 34 A CB -0.655 18.331 19.000 -0.025 0.000 0.819 34 A HN 0.437 nan 8.150 nan 0.000 0.442 35 A N -0.130 122.661 122.820 -0.048 0.000 1.865 35 A HA -0.137 4.183 4.320 0.000 0.000 0.217 35 A C 2.020 179.538 177.584 -0.110 0.000 1.191 35 A CA 1.845 53.832 52.037 -0.082 0.000 0.623 35 A CB -0.675 18.311 19.000 -0.024 0.000 0.826 35 A HN 0.411 nan 8.150 nan 0.000 0.444 36 I N 0.867 121.417 120.570 -0.035 0.000 2.118 36 I HA -0.315 3.855 4.170 0.000 0.000 0.241 36 I C 2.308 178.346 176.117 -0.131 0.000 1.070 36 I CA 1.797 63.073 61.300 -0.040 0.000 1.327 36 I CB -0.642 37.355 38.000 -0.004 0.000 1.034 36 I HN 0.526 nan 8.210 nan 0.000 0.405 37 N N 0.595 119.255 118.700 -0.066 0.000 2.247 37 N HA -0.245 4.495 4.740 0.000 0.000 0.189 37 N C 1.504 176.911 175.510 -0.172 0.000 1.009 37 N CA 1.165 54.178 53.050 -0.062 0.000 0.872 37 N CB 0.112 38.617 38.487 0.031 0.000 0.980 37 N HN 0.364 nan 8.380 nan 0.000 0.436 38 K N -0.449 119.807 120.400 -0.241 0.000 2.305 38 K HA -0.030 4.290 4.320 0.000 0.000 0.199 38 K C 1.265 177.626 176.600 -0.397 0.000 1.047 38 K CA 0.594 56.684 56.287 -0.327 0.000 0.976 38 K CB -0.270 31.987 32.500 -0.405 0.000 0.765 38 K HN 0.399 nan 8.250 nan 0.000 0.474 39 H N 0.662 119.590 119.070 -0.236 0.000 2.544 39 H HA 0.196 4.752 4.556 0.000 0.000 0.269 39 H C 2.035 177.130 175.328 -0.390 0.000 0.970 39 H CA 0.230 56.100 56.048 -0.296 0.000 1.219 39 H CB 0.316 29.929 29.762 -0.248 0.000 1.421 39 H HN 0.041 nan 8.280 nan 0.000 0.555 40 I N 0.561 120.962 120.570 -0.281 0.000 2.286 40 I HA -0.219 3.951 4.170 0.000 0.000 0.245 40 I C 2.013 177.935 176.117 -0.325 0.000 1.104 40 I CA 1.050 62.119 61.300 -0.385 0.000 1.397 40 I CB -0.021 37.621 38.000 -0.597 0.000 1.072 40 I HN 0.159 nan 8.210 nan 0.000 0.417 41 Q N 0.280 119.918 119.800 -0.270 0.000 2.119 41 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 41 Q C 2.152 177.968 176.000 -0.306 0.000 0.972 41 Q CA 1.774 57.441 55.803 -0.225 0.000 0.847 41 Q CB -0.646 27.994 28.738 -0.163 0.000 0.903 41 Q HN 0.354 nan 8.270 nan 0.000 0.433 42 T N 0.769 115.092 114.554 -0.385 0.000 2.607 42 T HA -0.181 4.169 4.350 0.000 0.000 0.267 42 T C 1.701 175.798 174.700 -1.005 0.000 1.049 42 T CA 1.462 63.194 62.100 -0.612 0.000 1.162 42 T CB -0.427 68.138 68.868 -0.504 0.000 0.863 42 T HN 0.200 nan 8.240 nan 0.000 0.424 43 L N 0.268 120.971 121.223 -0.867 0.000 2.042 43 L HA -0.122 4.218 4.340 0.000 0.000 0.210 43 L C 2.864 179.502 176.870 -0.388 0.000 1.076 43 L CA 1.429 55.845 54.840 -0.706 0.000 0.749 43 L CB -0.518 41.259 42.059 -0.471 0.000 0.893 43 L HN 0.154 nan 8.230 nan 0.000 0.432 44 R N 0.259 120.585 120.500 -0.291 0.000 2.152 44 R HA -0.188 4.152 4.340 0.000 0.000 0.232 44 R C 1.947 178.188 176.300 -0.097 0.000 1.117 44 R CA 1.700 57.714 56.100 -0.142 0.000 0.981 44 R CB -0.228 30.012 30.300 -0.100 0.000 0.870 44 R HN 0.590 nan 8.270 nan 0.000 0.451 45 D N -1.108 119.189 120.400 -0.171 0.000 2.289 45 D HA -0.159 4.481 4.640 0.000 0.000 0.207 45 D C 0.948 177.299 176.300 0.086 0.000 0.966 45 D CA 0.353 54.327 54.000 -0.043 0.000 0.868 45 D CB -0.217 40.554 40.800 -0.049 0.000 0.943 45 D HN 0.200 nan 8.370 nan 0.000 0.514 46 W N 1.248 122.422 121.300 -0.211 0.000 2.961 46 W HA 0.259 4.919 4.660 0.000 0.000 0.240 46 W C 1.719 178.087 176.519 -0.251 0.000 1.305 46 W CA 1.178 58.238 57.345 -0.474 0.000 1.465 46 W CB -0.385 28.642 29.460 -0.722 0.000 1.135 46 W HN 0.361 nan 8.180 nan 0.000 0.688 47 G N -1.244 107.657 108.800 0.168 0.000 2.211 47 G HA2 -0.234 3.727 3.960 0.000 0.000 0.201 47 G HA3 -0.234 3.727 3.960 0.000 0.000 0.201 47 G C -0.107 174.883 174.900 0.150 0.000 0.997 47 G CA -0.184 45.023 45.100 0.179 0.000 0.652 47 G HN -0.031 nan 8.290 nan 0.000 0.500 48 V N 1.641 121.617 119.914 0.103 0.000 2.530 48 V HA 0.475 4.595 4.120 0.000 0.000 0.282 48 V C 0.088 176.216 176.094 0.057 0.000 1.048 48 V CA -0.262 62.080 62.300 0.070 0.000 0.997 48 V CB 1.744 33.562 31.823 -0.008 0.000 0.987 48 V HN 0.278 nan 8.190 nan 0.000 0.477 49 D N 4.123 124.570 120.400 0.079 0.000 2.456 49 D HA 0.297 4.937 4.640 0.000 0.000 0.219 49 D C -0.507 175.854 176.300 0.101 0.000 1.126 49 D CA -0.006 54.044 54.000 0.084 0.000 0.890 49 D CB 1.126 41.978 40.800 0.085 0.000 1.025 49 D HN 0.250 nan 8.370 nan 0.000 0.511 50 V N 4.849 124.819 119.914 0.093 0.000 2.439 50 V HA 0.275 4.396 4.120 0.000 0.000 0.282 50 V C -0.012 176.233 176.094 0.252 0.000 1.039 50 V CA -0.874 61.502 62.300 0.127 0.000 0.913 50 V CB 1.186 33.014 31.823 0.009 0.000 0.983 50 V HN 0.344 nan 8.190 nan 0.000 0.460 51 F N 4.343 124.363 119.950 0.117 0.000 2.385 51 F HA 0.635 5.163 4.527 0.001 0.000 0.360 51 F C 0.160 176.069 175.800 0.181 0.000 1.122 51 F CA -0.627 57.455 58.000 0.136 0.000 1.090 51 F CB 1.061 40.144 39.000 0.138 0.000 1.150 51 F HN 0.444 nan 8.300 nan 0.000 0.472 52 T N 6.336 121.029 114.554 0.232 0.000 2.812 52 T HA 0.385 4.735 4.350 0.000 0.000 0.282 52 T C -0.833 173.802 174.700 -0.107 0.000 0.990 52 T CA -0.493 61.584 62.100 -0.039 0.000 0.960 52 T CB 1.490 70.431 68.868 0.122 0.000 0.948 52 T HN 0.299 nan 8.240 nan 0.000 0.438 53 V N 7.520 127.285 119.914 -0.248 0.000 2.258 53 V HA 0.176 4.296 4.120 0.000 0.000 0.258 53 V C -1.371 174.640 176.094 -0.139 0.000 1.121 53 V CA -1.658 60.558 62.300 -0.140 0.000 0.942 53 V CB 0.479 32.220 31.823 -0.136 0.000 1.170 53 V HN 0.688 nan 8.190 nan 0.000 0.487 54 P HA -0.293 nan 4.420 nan 0.000 0.227 54 P C 1.556 178.797 177.300 -0.099 0.000 1.106 54 P CA 2.302 65.361 63.100 -0.069 0.000 0.998 54 P CB 0.074 31.760 31.700 -0.024 0.000 0.769 55 G N -1.852 106.900 108.800 -0.080 0.000 2.985 55 G HA2 -0.077 3.884 3.960 0.000 0.000 0.209 55 G HA3 -0.077 3.884 3.960 0.000 0.000 0.209 55 G C 1.015 175.860 174.900 -0.092 0.000 1.165 55 G CA 0.292 45.348 45.100 -0.074 0.000 0.776 55 G HN 0.391 nan 8.290 nan 0.000 0.541 56 K N -0.914 119.412 120.400 -0.124 0.000 2.511 56 K HA 0.443 4.763 4.320 0.000 0.000 0.209 56 K C 0.908 177.399 176.600 -0.181 0.000 1.301 56 K CA 0.422 56.657 56.287 -0.087 0.000 0.967 56 K CB 1.761 34.264 32.500 0.004 0.000 1.109 56 K HN 0.249 nan 8.250 nan 0.000 0.561 57 G N 0.449 108.972 108.800 -0.462 0.000 2.344 57 G HA2 0.307 4.268 3.960 0.000 0.000 0.282 57 G HA3 0.307 4.268 3.960 0.000 0.000 0.282 57 G C -2.028 172.070 174.900 -1.337 0.000 1.281 57 G CA -0.954 43.600 45.100 -0.909 0.000 0.877 57 G HN 0.033 nan 8.290 nan 0.000 0.494 58 Y N -0.526 119.402 120.300 -0.620 0.000 2.669 58 Y HA 0.870 5.420 4.550 0.000 0.000 0.335 58 Y C 0.492 175.961 175.900 -0.719 0.000 1.116 58 Y CA -0.465 57.309 58.100 -0.544 0.000 1.081 58 Y CB 2.154 40.459 38.460 -0.258 0.000 1.297 58 Y HN 1.372 nan 8.280 nan 0.000 0.484 59 S N -0.100 115.545 115.700 -0.092 0.000 2.611 59 S HA 0.691 5.161 4.470 0.000 0.000 0.270 59 S C -2.244 172.500 174.600 0.240 0.000 1.131 59 S CA -1.067 57.181 58.200 0.081 0.000 0.826 59 S CB 0.789 64.086 63.200 0.162 0.000 1.095 59 S HN 0.654 nan 8.310 nan 0.000 0.461 60 L N 2.095 123.451 121.223 0.223 0.000 2.307 60 L HA 0.491 4.831 4.340 0.000 0.000 0.284 60 L C -1.338 175.654 176.870 0.204 0.000 1.023 60 L CA -2.431 52.529 54.840 0.201 0.000 0.810 60 L CB 1.645 43.787 42.059 0.138 0.000 1.231 60 L HN 0.574 nan 8.230 nan 0.000 0.423 61 P HA -0.216 nan 4.420 nan 0.000 0.217 61 P C 0.076 177.433 177.300 0.095 0.000 1.158 61 P CA 1.389 64.552 63.100 0.105 0.000 0.887 61 P CB 0.317 32.046 31.700 0.047 0.000 0.792 62 E N -0.381 119.874 120.200 0.092 0.000 2.248 62 E HA 0.326 4.677 4.350 0.000 0.000 0.267 62 E C -2.639 174.016 176.600 0.093 0.000 0.877 62 E CA -2.925 53.524 56.400 0.082 0.000 0.759 62 E CB 2.242 31.981 29.700 0.066 0.000 1.182 62 E HN -0.076 nan 8.360 nan 0.000 0.418 63 P HA 0.203 nan 4.420 nan 0.000 0.274 63 P C -0.544 176.807 177.300 0.085 0.000 1.237 63 P CA -0.465 62.690 63.100 0.092 0.000 0.793 63 P CB 0.855 32.606 31.700 0.086 0.000 0.977 64 I N 1.064 121.690 120.570 0.093 0.000 2.693 64 I HA 0.271 4.442 4.170 0.000 0.000 0.303 64 I C 0.052 176.215 176.117 0.076 0.000 1.025 64 I CA -0.921 60.435 61.300 0.094 0.000 1.086 64 I CB 1.680 39.763 38.000 0.138 0.000 1.268 64 I HN 0.396 nan 8.210 nan 0.000 0.440 65 Q N 6.096 125.929 119.800 0.055 0.000 2.400 65 Q HA 0.454 4.794 4.340 0.000 0.000 0.255 65 Q C -1.551 174.462 176.000 0.021 0.000 1.008 65 Q CA -0.612 55.211 55.803 0.034 0.000 0.841 65 Q CB 1.032 29.780 28.738 0.016 0.000 1.220 65 Q HN 0.508 nan 8.270 nan 0.000 0.474 66 L N 3.459 124.703 121.223 0.036 0.000 2.375 66 L HA 0.359 4.699 4.340 0.000 0.000 0.271 66 L C 0.182 177.045 176.870 -0.012 0.000 1.107 66 L CA -0.643 54.210 54.840 0.021 0.000 0.806 66 L CB 0.860 42.965 42.059 0.076 0.000 1.146 66 L HN 0.489 nan 8.230 nan 0.000 0.447 67 L N 2.616 123.809 121.223 -0.051 0.000 2.540 67 L HA -0.008 4.332 4.340 0.000 0.000 0.276 67 L C 0.112 176.967 176.870 -0.026 0.000 1.212 67 L CA 0.325 55.133 54.840 -0.052 0.000 0.893 67 L CB -0.096 41.913 42.059 -0.083 0.000 1.138 67 L HN 0.595 nan 8.230 nan 0.000 0.491 68 N N 2.018 120.705 118.700 -0.021 0.000 2.573 68 N HA 0.358 5.099 4.740 0.000 0.000 0.262 68 N C 0.357 175.860 175.510 -0.013 0.000 1.029 68 N CA 0.094 53.137 53.050 -0.011 0.000 0.882 68 N CB 1.693 40.179 38.487 -0.002 0.000 1.204 68 N HN 0.631 nan 8.380 nan 0.000 0.519 69 A N 4.253 127.065 122.820 -0.014 0.000 1.863 69 A HA -0.274 4.046 4.320 0.000 0.000 0.218 69 A C 1.974 179.554 177.584 -0.007 0.000 1.233 69 A CA 2.188 54.217 52.037 -0.014 0.000 0.655 69 A CB -0.751 18.241 19.000 -0.014 0.000 0.839 69 A HN 0.750 nan 8.150 nan 0.000 0.454 70 K N -0.681 119.717 120.400 -0.004 0.000 2.089 70 K HA -0.300 4.020 4.320 0.000 0.000 0.210 70 K C 2.329 178.929 176.600 -0.000 0.000 1.048 70 K CA 2.223 58.510 56.287 -0.001 0.000 0.926 70 K CB -0.217 32.284 32.500 0.001 0.000 0.714 70 K HN 0.694 nan 8.250 nan 0.000 0.448 71 Q N 0.103 119.902 119.800 -0.001 0.000 2.049 71 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 71 Q C 2.005 178.004 176.000 -0.002 0.000 0.971 71 Q CA 1.718 57.520 55.803 -0.001 0.000 0.833 71 Q CB -0.065 28.672 28.738 -0.002 0.000 0.896 71 Q HN 0.377 nan 8.270 nan 0.000 0.434 72 I N 0.547 121.114 120.570 -0.005 0.000 2.286 72 I HA -0.285 3.885 4.170 0.000 0.000 0.248 72 I C 2.033 178.150 176.117 -0.000 0.000 1.115 72 I CA 0.967 62.264 61.300 -0.006 0.000 1.392 72 I CB -0.091 37.901 38.000 -0.012 0.000 1.065 72 I HN 0.282 nan 8.210 nan 0.000 0.418 73 L N -0.328 120.895 121.223 0.000 0.000 2.109 73 L HA -0.074 4.266 4.340 0.000 0.000 0.207 73 L C 2.610 179.483 176.870 0.006 0.000 1.086 73 L CA 1.303 56.145 54.840 0.004 0.000 0.760 73 L CB -1.188 40.873 42.059 0.003 0.000 0.910 73 L HN 0.344 nan 8.230 nan 0.000 0.437 74 G N -0.234 108.569 108.800 0.005 0.000 2.422 74 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 74 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 74 G C 1.397 176.301 174.900 0.007 0.000 1.146 74 G CA 0.290 45.394 45.100 0.006 0.000 0.769 74 G HN 0.477 nan 8.290 nan 0.000 0.547 75 Q N -0.649 119.155 119.800 0.007 0.000 2.451 75 Q HA 0.210 4.550 4.340 0.000 0.000 0.206 75 Q C 1.999 178.006 176.000 0.012 0.000 0.947 75 Q CA -0.049 55.758 55.803 0.008 0.000 0.937 75 Q CB 0.089 28.831 28.738 0.006 0.000 1.025 75 Q HN 0.345 nan 8.270 nan 0.000 0.511 76 L N 1.511 122.742 121.223 0.013 0.000 2.056 76 L HA 0.014 4.354 4.340 0.000 0.000 0.202 76 L C 0.174 177.058 176.870 0.022 0.000 1.086 76 L CA 2.068 56.919 54.840 0.019 0.000 0.758 76 L CB -0.338 41.733 42.059 0.021 0.000 0.912 76 L HN 0.430 nan 8.230 nan 0.000 0.446 77 D N -1.507 118.904 120.400 0.019 0.000 9.781 77 D HA -0.105 4.535 4.640 0.000 0.000 0.283 77 D C 0.425 176.739 176.300 0.022 0.000 2.757 77 D CA 0.745 54.757 54.000 0.020 0.000 2.589 77 D CB -1.107 39.706 40.800 0.022 0.000 1.049 77 D HN 0.693 nan 8.370 nan 0.000 0.767 78 G N 2.187 110.998 108.800 0.018 0.000 2.412 78 G HA2 0.188 4.148 3.960 0.000 0.000 0.297 78 G HA3 0.188 4.148 3.960 0.000 0.000 0.297 78 G C 0.805 175.717 174.900 0.020 0.000 0.965 78 G CA 1.023 46.133 45.100 0.017 0.000 1.134 78 G HN 1.440 nan 8.290 nan 0.000 0.511 79 G N -0.417 108.394 108.800 0.018 0.000 2.351 79 G HA2 0.473 4.433 3.960 0.000 0.000 0.287 79 G HA3 0.473 4.433 3.960 0.000 0.000 0.287 79 G C 0.154 175.064 174.900 0.016 0.000 1.159 79 G CA 0.292 45.404 45.100 0.020 0.000 0.929 79 G HN 0.571 nan 8.290 nan 0.000 0.435 80 S N 1.441 117.154 115.700 0.021 0.000 2.512 80 S HA 0.488 4.958 4.470 0.000 0.000 0.291 80 S C -0.283 174.333 174.600 0.026 0.000 1.151 80 S CA -0.429 57.782 58.200 0.018 0.000 1.120 80 S CB 0.471 63.679 63.200 0.013 0.000 1.029 80 S HN 0.450 nan 8.310 nan 0.000 0.485 81 V N 2.725 122.649 119.914 0.018 0.000 2.668 81 V HA 0.712 4.832 4.120 0.000 0.000 0.304 81 V C -0.228 175.864 176.094 -0.003 0.000 1.071 81 V CA -1.018 61.290 62.300 0.012 0.000 0.894 81 V CB 1.765 33.590 31.823 0.005 0.000 1.008 81 V HN 0.729 nan 8.190 nan 0.000 0.425 82 A N 4.201 127.012 122.820 -0.016 0.000 2.249 82 A HA 0.778 5.098 4.320 0.000 0.000 0.314 82 A C -0.540 176.979 177.584 -0.108 0.000 1.290 82 A CA -0.466 51.532 52.037 -0.064 0.000 0.893 82 A CB 1.016 19.965 19.000 -0.085 0.000 1.165 82 A HN 0.760 nan 8.150 nan 0.000 0.530 83 V N 5.072 124.928 119.914 -0.096 0.000 2.318 83 V HA 0.278 4.399 4.120 0.000 0.000 0.271 83 V C -0.606 175.414 176.094 -0.124 0.000 1.030 83 V CA -0.414 61.827 62.300 -0.099 0.000 0.844 83 V CB 0.468 32.252 31.823 -0.065 0.000 1.015 83 V HN 0.686 nan 8.190 nan 0.000 0.460 84 L N 8.209 129.331 121.223 -0.167 0.000 2.334 84 L HA 0.614 4.954 4.340 0.000 0.000 0.272 84 L C -1.834 174.957 176.870 -0.132 0.000 1.020 84 L CA -2.264 52.473 54.840 -0.171 0.000 0.812 84 L CB 1.484 43.386 42.059 -0.262 0.000 1.264 84 L HN 0.254 nan 8.230 nan 0.000 0.439 85 P HA 0.150 nan 4.420 nan 0.000 0.219 85 P C -0.283 176.971 177.300 -0.078 0.000 1.129 85 P CA 0.381 63.434 63.100 -0.077 0.000 0.910 85 P CB 1.117 32.836 31.700 0.030 0.000 0.853 86 V N 1.641 121.506 119.914 -0.081 0.000 2.588 86 V HA 0.468 4.588 4.120 0.000 0.000 0.304 86 V C -0.441 175.595 176.094 -0.097 0.000 1.042 86 V CA -0.436 61.814 62.300 -0.083 0.000 0.877 86 V CB 2.428 34.152 31.823 -0.165 0.000 0.996 86 V HN -0.052 nan 8.190 nan 0.000 0.425 87 I N 2.952 123.432 120.570 -0.151 0.000 2.842 87 I HA 0.237 4.408 4.170 0.000 0.000 0.296 87 I C 0.546 176.538 176.117 -0.208 0.000 1.538 87 I CA -0.398 60.815 61.300 -0.145 0.000 0.994 87 I CB 2.709 40.611 38.000 -0.164 0.000 1.372 87 I HN 0.808 nan 8.210 nan 0.000 0.478 88 D N 2.211 122.538 120.400 -0.122 0.000 2.103 88 D HA -0.066 4.574 4.640 0.000 0.000 0.199 88 D C 0.601 176.815 176.300 -0.143 0.000 0.978 88 D CA 0.969 54.896 54.000 -0.123 0.000 0.829 88 D CB 0.587 41.362 40.800 -0.042 0.000 0.981 88 D HN 0.271 nan 8.370 nan 0.000 0.464 89 S N -1.232 114.415 115.700 -0.088 0.000 2.584 89 S HA 0.272 4.742 4.470 0.000 0.000 0.280 89 S C 0.705 175.301 174.600 -0.006 0.000 1.162 89 S CA 0.041 58.199 58.200 -0.071 0.000 0.951 89 S CB 1.350 64.525 63.200 -0.042 0.000 1.108 89 S HN 0.250 nan 8.310 nan 0.000 0.464 90 T N 3.385 117.920 114.554 -0.032 0.000 2.699 90 T HA -0.153 4.197 4.350 0.000 0.000 0.268 90 T C 1.446 176.208 174.700 0.104 0.000 1.036 90 T CA 1.928 64.035 62.100 0.012 0.000 1.147 90 T CB -0.687 68.179 68.868 -0.004 0.000 0.862 90 T HN 0.545 nan 8.240 nan 0.000 0.446 91 N N 1.153 119.886 118.700 0.056 0.000 2.106 91 N HA -0.022 4.719 4.740 0.000 0.000 0.188 91 N C 2.018 177.572 175.510 0.073 0.000 1.029 91 N CA 1.240 54.328 53.050 0.063 0.000 0.848 91 N CB -0.582 37.913 38.487 0.014 0.000 1.007 91 N HN 0.473 nan 8.380 nan 0.000 0.423 92 Q N -0.365 119.468 119.800 0.055 0.000 2.124 92 Q HA -0.129 4.212 4.340 0.000 0.000 0.202 92 Q C 1.816 177.852 176.000 0.059 0.000 0.977 92 Q CA 1.205 57.033 55.803 0.042 0.000 0.850 92 Q CB -0.517 28.237 28.738 0.026 0.000 0.901 92 Q HN 0.522 nan 8.270 nan 0.000 0.429 93 Y N 0.352 120.635 120.300 -0.028 0.000 2.069 93 Y HA -0.289 4.261 4.550 0.000 0.000 0.278 93 Y C 1.463 177.347 175.900 -0.027 0.000 1.175 93 Y CA 2.344 60.427 58.100 -0.030 0.000 1.134 93 Y CB -0.232 38.208 38.460 -0.034 0.000 0.965 93 Y HN 0.198 nan 8.280 nan 0.000 0.498 94 L N -1.138 120.098 121.223 0.023 0.000 2.270 94 L HA -0.105 4.235 4.340 0.000 0.000 0.210 94 L C 2.195 179.015 176.870 -0.084 0.000 1.104 94 L CA 0.053 54.828 54.840 -0.108 0.000 0.804 94 L CB -0.673 41.428 42.059 0.070 0.000 0.937 94 L HN 0.217 nan 8.230 nan 0.000 0.450 95 L N 0.514 121.731 121.223 -0.009 0.000 2.187 95 L HA -0.209 4.131 4.340 0.000 0.000 0.213 95 L C 1.824 178.668 176.870 -0.044 0.000 1.100 95 L CA 1.693 56.538 54.840 0.009 0.000 0.765 95 L CB -1.031 41.038 42.059 0.017 0.000 0.904 95 L HN 0.288 nan 8.230 nan 0.000 0.437 96 D N -0.490 119.851 120.400 -0.099 0.000 2.347 96 D HA -0.026 4.614 4.640 0.000 0.000 0.215 96 D C 1.134 177.328 176.300 -0.177 0.000 0.976 96 D CA 0.524 54.448 54.000 -0.127 0.000 0.884 96 D CB 0.204 40.915 40.800 -0.149 0.000 0.915 96 D HN 0.365 nan 8.370 nan 0.000 0.526 97 R N -0.064 120.298 120.500 -0.230 0.000 2.582 97 R HA 0.150 4.490 4.340 0.000 0.000 0.453 97 R C 1.022 177.147 176.300 -0.291 0.000 0.969 97 R CA -0.038 55.904 56.100 -0.263 0.000 1.113 97 R CB 0.019 30.101 30.300 -0.363 0.000 1.507 97 R HN 0.006 nan 8.270 nan 0.000 0.587 98 I N -1.430 118.993 120.570 -0.246 0.000 2.657 98 I HA -0.028 4.142 4.170 0.000 0.000 0.261 98 I C 1.844 177.788 176.117 -0.289 0.000 1.212 98 I CA 1.405 62.501 61.300 -0.340 0.000 1.453 98 I CB -0.864 37.126 38.000 -0.017 0.000 1.092 98 I HN 0.162 nan 8.210 nan 0.000 0.452 99 G N 1.467 110.157 108.800 -0.184 0.000 2.394 99 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 99 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 99 G C 1.321 176.123 174.900 -0.163 0.000 1.165 99 G CA 0.673 45.693 45.100 -0.134 0.000 0.784 99 G HN 0.687 nan 8.290 nan 0.000 0.535 100 E N 0.354 120.439 120.200 -0.192 0.000 2.368 100 E HA 0.206 4.557 4.350 0.000 0.000 0.188 100 E C -0.208 176.262 176.600 -0.218 0.000 1.061 100 E CA -0.298 56.001 56.400 -0.168 0.000 0.933 100 E CB -0.295 29.326 29.700 -0.132 0.000 1.091 100 E HN 0.295 nan 8.360 nan 0.000 0.458 101 L N 0.934 121.955 121.223 -0.336 0.000 2.334 101 L HA 0.514 4.854 4.340 0.000 0.000 0.276 101 L C -0.090 176.547 176.870 -0.389 0.000 1.014 101 L CA -1.107 53.439 54.840 -0.491 0.000 0.815 101 L CB 1.679 43.084 42.059 -1.089 0.000 1.268 101 L HN -0.164 nan 8.230 nan 0.000 0.428 102 K N 0.992 121.260 120.400 -0.219 0.000 2.259 102 K HA 0.436 4.756 4.320 0.000 0.000 0.249 102 K C -0.694 175.947 176.600 0.067 0.000 0.942 102 K CA -0.662 55.594 56.287 -0.051 0.000 0.816 102 K CB 2.095 34.553 32.500 -0.070 0.000 1.155 102 K HN 0.482 nan 8.250 nan 0.000 0.428 103 S N 0.664 116.338 115.700 -0.043 0.000 2.626 103 S HA 0.261 4.731 4.470 0.000 0.000 0.303 103 S C 1.142 175.473 174.600 -0.448 0.000 1.256 103 S CA 1.211 59.121 58.200 -0.484 0.000 1.069 103 S CB -0.096 62.394 63.200 -1.183 0.000 0.807 103 S HN 0.797 nan 8.310 nan 0.000 0.500 104 G N 2.962 111.633 108.800 -0.216 0.000 2.195 104 G HA2 -0.190 3.770 3.960 0.000 0.000 0.224 104 G HA3 -0.190 3.770 3.960 0.000 0.000 0.224 104 G C -0.426 174.544 174.900 0.116 0.000 0.990 104 G CA -0.292 44.837 45.100 0.049 0.000 0.639 104 G HN 0.639 nan 8.290 nan 0.000 0.514 105 D N 1.624 122.098 120.400 0.124 0.000 2.383 105 D HA 0.628 5.269 4.640 0.000 0.000 0.252 105 D C 0.646 177.036 176.300 0.150 0.000 1.166 105 D CA 1.201 55.262 54.000 0.102 0.000 0.879 105 D CB 1.339 42.157 40.800 0.030 0.000 1.164 105 D HN 0.748 nan 8.370 nan 0.000 0.462 106 A N 1.773 124.659 122.820 0.111 0.000 2.346 106 A HA 0.749 5.069 4.320 0.000 0.000 0.313 106 A C -0.927 176.702 177.584 0.075 0.000 1.140 106 A CA -0.634 51.464 52.037 0.102 0.000 0.826 106 A CB 1.770 20.815 19.000 0.075 0.000 1.332 106 A HN 0.639 nan 8.150 nan 0.000 0.457 107 C N 0.665 119.993 119.300 0.047 0.000 2.811 107 C HA 0.774 5.234 4.460 0.000 0.000 0.352 107 C C -1.481 173.485 174.990 -0.041 0.000 1.098 107 C CA -0.370 58.633 59.018 -0.025 0.000 1.295 107 C CB 0.040 27.782 27.740 0.003 0.000 1.758 107 C HN 1.146 nan 8.230 nan 0.000 0.488 108 I N 4.893 125.415 120.570 -0.080 0.000 2.656 108 I HA 0.837 5.008 4.170 0.000 0.000 0.292 108 I C -0.428 175.638 176.117 -0.085 0.000 1.144 108 I CA 0.061 61.325 61.300 -0.059 0.000 1.038 108 I CB 1.988 39.958 38.000 -0.050 0.000 1.244 108 I HN 1.031 nan 8.210 nan 0.000 0.420 109 A N 5.580 128.379 122.820 -0.035 0.000 2.384 109 A HA 0.655 4.975 4.320 0.000 0.000 0.312 109 A C 0.230 177.793 177.584 -0.034 0.000 1.113 109 A CA -0.498 51.510 52.037 -0.047 0.000 0.779 109 A CB 1.345 20.316 19.000 -0.048 0.000 1.307 109 A HN 0.776 nan 8.150 nan 0.000 0.436 110 E N -0.619 119.458 120.200 -0.205 0.000 2.276 110 E HA 0.050 4.400 4.350 0.000 0.000 0.193 110 E C -0.973 175.449 176.600 -0.296 0.000 0.983 110 E CA 1.009 57.087 56.400 -0.537 0.000 0.861 110 E CB 0.381 29.239 29.700 -1.404 0.000 0.817 110 E HN 0.580 nan 8.360 nan 0.000 0.485 111 Y N 0.654 120.769 120.300 -0.309 0.000 2.482 111 Y HA 0.228 4.778 4.550 0.000 0.000 0.334 111 Y C -1.617 174.091 175.900 -0.319 0.000 1.091 111 Y CA -0.847 57.104 58.100 -0.248 0.000 1.027 111 Y CB 1.166 39.518 38.460 -0.181 0.000 1.306 111 Y HN -0.277 nan 8.280 nan 0.000 0.446 112 Q N 5.603 124.740 119.800 -1.104 0.000 2.333 112 Q HA 0.311 4.651 4.340 0.000 0.000 0.268 112 Q C 0.080 175.438 176.000 -1.070 0.000 1.007 112 Q CA -0.904 54.353 55.803 -0.910 0.000 0.810 112 Q CB 2.389 30.753 28.738 -0.624 0.000 1.264 112 Q HN 0.788 nan 8.270 nan 0.000 0.452 113 Q N 0.718 120.024 119.800 -0.823 0.000 2.230 113 Q HA -0.001 4.340 4.340 0.000 0.000 0.202 113 Q C 0.252 176.125 176.000 -0.211 0.000 0.963 113 Q CA 0.948 56.465 55.803 -0.477 0.000 0.866 113 Q CB 0.433 29.086 28.738 -0.142 0.000 0.931 113 Q HN 0.647 nan 8.270 nan 0.000 0.452 114 A N 0.787 123.495 122.820 -0.187 0.000 3.410 114 A HA 0.512 4.832 4.320 0.000 0.000 0.276 114 A C 0.103 177.650 177.584 -0.061 0.000 0.995 114 A CA -0.284 51.706 52.037 -0.077 0.000 0.934 114 A CB 0.309 19.288 19.000 -0.035 0.000 1.191 114 A HN 0.139 nan 8.150 nan 0.000 0.511 115 G N 0.741 109.505 108.800 -0.060 0.000 2.476 115 G HA2 0.587 4.548 3.960 0.000 0.000 0.269 115 G HA3 0.587 4.548 3.960 0.000 0.000 0.269 115 G C -0.105 174.872 174.900 0.129 0.000 1.195 115 G CA -0.554 44.553 45.100 0.012 0.000 0.843 115 G HN 0.838 nan 8.290 nan 0.000 0.545 116 R N 0.068 120.632 120.500 0.106 0.000 2.774 116 R HA 0.788 5.128 4.340 0.000 0.000 0.272 116 R C 0.085 176.438 176.300 0.089 0.000 1.000 116 R CA -0.634 55.542 56.100 0.126 0.000 0.906 116 R CB 1.140 31.479 30.300 0.064 0.000 1.227 116 R HN 0.757 nan 8.270 nan 0.000 0.468 117 G N 0.334 109.225 108.800 0.152 0.000 2.887 117 G HA2 0.536 4.496 3.960 0.000 0.000 0.277 117 G HA3 0.536 4.496 3.960 0.000 0.000 0.277 117 G C -0.918 174.025 174.900 0.071 0.000 1.346 117 G CA -1.318 43.852 45.100 0.116 0.000 1.058 117 G HN 0.403 nan 8.290 nan 0.000 0.535 118 R N 0.100 120.638 120.500 0.063 0.000 2.679 118 R HA 0.221 4.561 4.340 0.000 0.000 0.268 118 R C 0.562 176.900 176.300 0.063 0.000 1.044 118 R CA 0.209 56.335 56.100 0.043 0.000 1.105 118 R CB 0.172 30.493 30.300 0.034 0.000 0.989 118 R HN 0.617 nan 8.270 nan 0.000 0.447 119 R N 2.053 122.578 120.500 0.043 0.000 3.264 119 R HA -0.257 4.084 4.340 0.000 0.000 0.251 119 R C 0.824 177.155 176.300 0.052 0.000 0.971 119 R CA 0.479 56.606 56.100 0.044 0.000 0.658 119 R CB -2.534 27.793 30.300 0.046 0.000 1.095 119 R HN 1.185 nan 8.270 nan 0.000 0.443 120 G N 0.487 109.316 108.800 0.048 0.000 2.562 120 G HA2 -0.508 3.452 3.960 0.000 0.000 0.241 120 G HA3 -0.508 3.452 3.960 0.000 0.000 0.241 120 G C 0.376 175.318 174.900 0.070 0.000 1.120 120 G CA 0.895 46.025 45.100 0.050 0.000 0.673 120 G HN 0.782 nan 8.290 nan 0.000 0.519 121 R N 1.762 122.314 120.500 0.087 0.000 2.466 121 R HA 0.019 4.359 4.340 0.000 0.000 0.280 121 R C 0.737 177.127 176.300 0.150 0.000 0.926 121 R CA 1.088 57.255 56.100 0.112 0.000 1.127 121 R CB 0.265 30.648 30.300 0.138 0.000 0.871 121 R HN 0.545 nan 8.270 nan 0.000 0.421 122 K N 4.526 125.003 120.400 0.129 0.000 2.258 122 K HA -0.089 4.231 4.320 0.000 0.000 0.264 122 K C 0.198 176.957 176.600 0.265 0.000 1.007 122 K CA -0.430 55.947 56.287 0.150 0.000 0.941 122 K CB 0.481 33.032 32.500 0.085 0.000 0.966 122 K HN 0.804 nan 8.250 nan 0.000 0.480 123 W N 4.101 125.432 121.300 0.052 0.000 2.681 123 W HA 0.004 4.665 4.660 0.001 0.000 0.311 123 W C -0.450 176.176 176.519 0.177 0.000 1.100 123 W CA 0.444 57.845 57.345 0.093 0.000 1.504 123 W CB 0.201 29.692 29.460 0.051 0.000 1.201 123 W HN 0.642 nan 8.180 nan 0.000 0.488 124 F N 1.522 121.392 119.950 -0.133 0.000 2.171 124 F HA -0.153 4.375 4.527 0.000 0.000 0.529 124 F C -1.496 174.184 175.800 -0.200 0.000 1.298 124 F CA -0.181 57.679 58.000 -0.233 0.000 1.696 124 F CB -1.111 37.696 39.000 -0.322 0.000 2.714 124 F HN -0.196 nan 8.300 nan 0.000 0.722 125 S N 5.872 121.233 115.700 -0.566 0.000 2.328 125 S HA 0.385 4.855 4.470 0.000 0.000 0.204 125 S C -2.590 171.840 174.600 -0.284 0.000 1.475 125 S CA -1.265 56.610 58.200 -0.541 0.000 1.148 125 S CB 0.890 63.526 63.200 -0.940 0.000 1.077 125 S HN 0.266 nan 8.310 nan 0.000 0.479 126 P HA 0.083 nan 4.420 nan 0.000 0.267 126 P C -0.174 177.300 177.300 0.290 0.000 1.205 126 P CA -0.378 62.712 63.100 -0.017 0.000 0.765 126 P CB 0.170 31.790 31.700 -0.134 0.000 0.828 127 F N 3.300 123.358 119.950 0.181 0.000 2.578 127 F HA 0.318 4.845 4.527 0.000 0.000 0.381 127 F C 1.562 177.433 175.800 0.118 0.000 1.069 127 F CA 1.567 59.663 58.000 0.160 0.000 1.231 127 F CB -0.333 38.675 39.000 0.015 0.000 1.086 127 F HN 0.714 nan 8.300 nan 0.000 0.564 128 G N 3.616 112.297 108.800 -0.198 0.000 2.168 128 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 128 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 128 G C 0.840 175.725 174.900 -0.024 0.000 0.977 128 G CA 0.540 45.542 45.100 -0.162 0.000 0.659 128 G HN 1.325 nan 8.290 nan 0.000 0.533 129 A N -0.693 122.135 122.820 0.014 0.000 1.924 129 A HA 0.424 4.744 4.320 0.000 0.000 0.211 129 A C 1.449 178.984 177.584 -0.082 0.000 1.198 129 A CA 1.694 53.734 52.037 0.004 0.000 0.657 129 A CB 0.035 19.069 19.000 0.056 0.000 0.852 129 A HN 0.468 nan 8.150 nan 0.000 0.454 130 N N -1.860 116.708 118.700 -0.221 0.000 3.184 130 N HA 0.521 5.261 4.740 0.000 0.000 0.353 130 N C -1.471 173.645 175.510 -0.658 0.000 1.441 130 N CA -0.475 52.381 53.050 -0.324 0.000 0.723 130 N CB 0.584 38.986 38.487 -0.141 0.000 1.547 130 N HN 0.172 nan 8.380 nan 0.000 0.624 131 L N 1.161 122.050 121.223 -0.557 0.000 2.343 131 L HA 0.420 4.760 4.340 0.000 0.000 0.278 131 L C -1.676 174.946 176.870 -0.413 0.000 0.996 131 L CA -0.540 54.008 54.840 -0.487 0.000 0.831 131 L CB 0.348 42.284 42.059 -0.205 0.000 1.232 131 L HN 0.364 nan 8.230 nan 0.000 0.413 132 Y N 6.111 126.402 120.300 -0.015 0.000 2.356 132 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 132 Y C -0.349 175.512 175.900 -0.065 0.000 0.958 132 Y CA -0.980 57.098 58.100 -0.036 0.000 1.196 132 Y CB 1.124 39.560 38.460 -0.041 0.000 1.137 132 Y HN 0.484 nan 8.280 nan 0.000 0.485 133 L N 1.857 123.113 121.223 0.055 0.000 2.424 133 L HA 0.931 5.271 4.340 0.000 0.000 0.258 133 L C -1.232 175.643 176.870 0.009 0.000 0.995 133 L CA -0.352 54.497 54.840 0.014 0.000 0.821 133 L CB 2.502 44.552 42.059 -0.015 0.000 1.383 133 L HN 0.564 nan 8.230 nan 0.000 0.410 134 S N 3.825 119.541 115.700 0.027 0.000 2.546 134 S HA 0.697 5.167 4.470 0.000 0.000 0.274 134 S C -1.031 173.621 174.600 0.086 0.000 1.121 134 S CA -0.655 57.572 58.200 0.044 0.000 0.887 134 S CB 2.061 65.298 63.200 0.061 0.000 1.094 134 S HN 0.740 nan 8.310 nan 0.000 0.474 135 M N 2.512 122.176 119.600 0.107 0.000 2.591 135 M HA 0.679 5.159 4.480 0.000 0.000 0.306 135 M C -2.011 174.437 176.300 0.247 0.000 1.190 135 M CA -0.857 54.549 55.300 0.177 0.000 0.889 135 M CB 1.901 34.608 32.600 0.177 0.000 1.728 135 M HN 0.761 nan 8.290 nan 0.000 0.458 136 F N 3.867 123.892 119.950 0.125 0.000 2.482 136 F HA 0.634 5.161 4.527 0.000 0.000 0.331 136 F C -2.029 173.870 175.800 0.165 0.000 1.115 136 F CA -0.320 57.743 58.000 0.105 0.000 0.955 136 F CB 1.181 40.201 39.000 0.032 0.000 1.136 136 F HN 0.572 nan 8.300 nan 0.000 0.452 137 W N 7.785 128.536 121.300 -0.914 0.000 2.915 137 W HA 0.477 5.138 4.660 0.000 0.000 0.337 137 W C -1.396 174.613 176.519 -0.851 0.000 1.102 137 W CA -1.023 55.928 57.345 -0.656 0.000 1.224 137 W CB 2.196 31.484 29.460 -0.286 0.000 1.416 137 W HN 0.601 nan 8.180 nan 0.000 0.503 138 R N 5.029 125.182 120.500 -0.578 0.000 2.288 138 R HA 0.440 4.780 4.340 0.000 0.000 0.326 138 R C -1.164 175.151 176.300 0.025 0.000 0.959 138 R CA -0.321 55.625 56.100 -0.257 0.000 0.834 138 R CB 0.542 30.757 30.300 -0.142 0.000 1.157 138 R HN 0.449 nan 8.270 nan 0.000 0.470 139 L N 4.463 125.735 121.223 0.081 0.000 2.257 139 L HA 0.234 4.574 4.340 0.000 0.000 0.290 139 L C 0.771 177.689 176.870 0.079 0.000 1.044 139 L CA -0.429 54.493 54.840 0.137 0.000 0.810 139 L CB 1.730 43.878 42.059 0.149 0.000 1.193 139 L HN 0.744 nan 8.230 nan 0.000 0.425 140 E N 1.715 121.961 120.200 0.077 0.000 2.152 140 E HA -0.201 4.149 4.350 0.000 0.000 0.192 140 E C 1.678 178.300 176.600 0.038 0.000 0.983 140 E CA 1.034 57.463 56.400 0.049 0.000 0.818 140 E CB 0.233 29.959 29.700 0.044 0.000 0.758 140 E HN 0.594 nan 8.360 nan 0.000 0.467 141 Q N -0.447 119.377 119.800 0.040 0.000 2.077 141 Q HA -0.048 4.292 4.340 0.000 0.000 0.206 141 Q C 0.709 176.723 176.000 0.024 0.000 0.989 141 Q CA 1.702 57.519 55.803 0.024 0.000 0.853 141 Q CB -0.220 28.527 28.738 0.014 0.000 0.907 141 Q HN 0.262 nan 8.270 nan 0.000 0.418 142 G N -1.856 106.965 108.800 0.034 0.000 2.373 142 G HA2 -0.103 3.857 3.960 0.000 0.000 0.634 142 G HA3 -0.103 3.857 3.960 0.000 0.000 0.634 142 G C -2.542 172.379 174.900 0.035 0.000 1.267 142 G CA -0.600 44.519 45.100 0.031 0.000 1.008 142 G HN 0.131 nan 8.290 nan 0.000 0.497 143 P HA 0.331 nan 4.420 nan 0.000 0.165 143 P C -0.070 177.248 177.300 0.030 0.000 1.190 143 P CA 1.770 64.886 63.100 0.027 0.000 1.111 143 P CB -0.654 31.058 31.700 0.021 0.000 1.648 144 A N 0.667 123.511 122.820 0.041 0.000 2.508 144 A HA 0.648 4.968 4.320 0.000 0.000 0.297 144 A C 0.031 177.659 177.584 0.072 0.000 1.036 144 A CA 0.299 52.362 52.037 0.043 0.000 0.957 144 A CB 0.678 19.690 19.000 0.021 0.000 1.428 144 A HN 0.367 nan 8.150 nan 0.000 0.393 145 A N 1.467 124.359 122.820 0.120 0.000 3.522 145 A HA 0.677 4.997 4.320 0.000 0.000 0.113 145 A C 1.574 179.297 177.584 0.233 0.000 1.309 145 A CA 2.074 54.283 52.037 0.286 0.000 1.277 145 A CB -1.611 17.654 19.000 0.443 0.000 0.984 145 A HN 2.701 nan 8.150 nan 0.000 0.456 146 A N -0.034 122.854 122.820 0.112 0.000 5.138 146 A HA -0.368 3.952 4.320 0.000 0.000 0.356 146 A C 1.450 178.990 177.584 -0.074 0.000 1.635 146 A CA 3.221 55.253 52.037 -0.009 0.000 0.691 146 A CB -2.131 16.868 19.000 -0.001 0.000 1.508 146 A HN 1.625 nan 8.150 nan 0.000 0.410 147 I N 1.065 121.603 120.570 -0.054 0.000 2.290 147 I HA -0.242 3.929 4.170 0.000 0.000 0.253 147 I C 2.653 178.706 176.117 -0.107 0.000 1.112 147 I CA 2.022 63.259 61.300 -0.105 0.000 1.377 147 I CB -2.374 35.594 38.000 -0.053 0.000 1.060 147 I HN 0.748 nan 8.210 nan 0.000 0.428 148 G N 1.004 109.813 108.800 0.015 0.000 2.552 148 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 148 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 148 G C 1.615 176.294 174.900 -0.368 0.000 1.240 148 G CA 0.581 45.723 45.100 0.070 0.000 0.796 148 G HN 0.232 nan 8.290 nan 0.000 0.568 149 L N 1.555 122.318 121.223 -0.767 0.000 2.056 149 L HA -0.303 4.037 4.340 0.000 0.000 0.237 149 L C 3.283 179.823 176.870 -0.550 0.000 1.106 149 L CA 2.909 57.204 54.840 -0.907 0.000 0.829 149 L CB -1.491 40.225 42.059 -0.570 0.000 0.924 149 L HN 0.504 nan 8.230 nan 0.000 0.447 150 S N -0.508 114.974 115.700 -0.364 0.000 2.399 150 S HA -0.258 4.212 4.470 0.000 0.000 0.235 150 S C 2.079 176.553 174.600 -0.210 0.000 1.063 150 S CA 2.097 60.138 58.200 -0.265 0.000 1.070 150 S CB -0.605 62.447 63.200 -0.245 0.000 0.904 150 S HN 0.440 nan 8.310 nan 0.000 0.456 151 L N 0.692 121.788 121.223 -0.212 0.000 1.976 151 L HA -0.076 4.264 4.340 0.000 0.000 0.209 151 L C 2.793 179.606 176.870 -0.095 0.000 1.071 151 L CA 1.609 56.420 54.840 -0.049 0.000 0.746 151 L CB -1.230 40.785 42.059 -0.072 0.000 0.890 151 L HN 0.254 nan 8.230 nan 0.000 0.432 152 V N 0.585 120.286 119.914 -0.355 0.000 2.277 152 V HA -0.356 3.764 4.120 0.000 0.000 0.253 152 V C 2.516 178.376 176.094 -0.390 0.000 1.067 152 V CA 1.878 63.820 62.300 -0.598 0.000 1.047 152 V CB -0.438 30.860 31.823 -0.875 0.000 0.649 152 V HN 0.265 nan 8.190 nan 0.000 0.447 153 I N 0.690 121.070 120.570 -0.317 0.000 2.032 153 I HA -0.210 3.961 4.170 0.000 0.000 0.231 153 I C 2.780 178.817 176.117 -0.134 0.000 1.035 153 I CA 2.302 63.471 61.300 -0.219 0.000 1.312 153 I CB -2.180 35.698 38.000 -0.204 0.000 1.041 153 I HN 0.393 nan 8.210 nan 0.000 0.390 154 G N 1.019 109.771 108.800 -0.080 0.000 2.503 154 G HA2 -0.261 3.699 3.960 0.000 0.000 0.221 154 G HA3 -0.261 3.699 3.960 0.000 0.000 0.221 154 G C 1.876 176.737 174.900 -0.065 0.000 1.131 154 G CA 0.972 46.043 45.100 -0.047 0.000 0.756 154 G HN 0.392 nan 8.290 nan 0.000 0.572 155 I N 0.162 120.703 120.570 -0.049 0.000 2.163 155 I HA -0.208 3.963 4.170 0.000 0.000 0.243 155 I C 2.775 178.864 176.117 -0.045 0.000 1.085 155 I CA 0.904 62.176 61.300 -0.047 0.000 1.347 155 I CB -0.129 37.875 38.000 0.006 0.000 1.044 155 I HN 0.094 nan 8.210 nan 0.000 0.408 156 V N 0.588 120.463 119.914 -0.064 0.000 2.323 156 V HA -0.262 3.858 4.120 0.000 0.000 0.244 156 V C 2.406 178.473 176.094 -0.046 0.000 1.041 156 V CA 1.653 63.927 62.300 -0.043 0.000 1.025 156 V CB -0.570 31.215 31.823 -0.062 0.000 0.656 156 V HN 0.365 nan 8.190 nan 0.000 0.451 157 M N 0.618 120.181 119.600 -0.061 0.000 2.149 157 M HA -0.141 4.340 4.480 0.000 0.000 0.261 157 M C 2.450 178.719 176.300 -0.052 0.000 1.064 157 M CA 2.239 57.506 55.300 -0.054 0.000 1.102 157 M CB -1.006 31.558 32.600 -0.060 0.000 1.369 157 M HN 0.376 nan 8.290 nan 0.000 0.408 158 A N 1.052 123.835 122.820 -0.062 0.000 1.883 158 A HA -0.186 4.134 4.320 0.000 0.000 0.217 158 A C 2.009 179.560 177.584 -0.055 0.000 1.186 158 A CA 1.969 53.965 52.037 -0.069 0.000 0.624 158 A CB -0.811 18.130 19.000 -0.099 0.000 0.822 158 A HN 0.584 nan 8.150 nan 0.000 0.444 159 E N -0.491 119.682 120.200 -0.046 0.000 2.085 159 E HA -0.142 4.208 4.350 0.000 0.000 0.194 159 E C 1.941 178.527 176.600 -0.024 0.000 0.994 159 E CA 1.406 57.788 56.400 -0.029 0.000 0.801 159 E CB -0.274 29.421 29.700 -0.009 0.000 0.743 159 E HN 0.421 nan 8.360 nan 0.000 0.453 160 V N 1.191 121.090 119.914 -0.025 0.000 2.453 160 V HA -0.215 3.906 4.120 0.000 0.000 0.247 160 V C 2.222 178.301 176.094 -0.025 0.000 1.048 160 V CA 1.255 63.542 62.300 -0.021 0.000 1.049 160 V CB -0.385 31.425 31.823 -0.021 0.000 0.672 160 V HN 0.243 nan 8.190 nan 0.000 0.457 161 L N -0.441 120.763 121.223 -0.032 0.000 2.017 161 L HA -0.179 4.161 4.340 0.000 0.000 0.208 161 L C 2.796 179.648 176.870 -0.030 0.000 1.073 161 L CA 1.748 56.569 54.840 -0.033 0.000 0.745 161 L CB -0.627 41.409 42.059 -0.039 0.000 0.894 161 L HN 0.220 nan 8.230 nan 0.000 0.432 162 R N 0.136 120.616 120.500 -0.033 0.000 2.083 162 R HA -0.169 4.171 4.340 0.000 0.000 0.237 162 R C 2.355 178.641 176.300 -0.023 0.000 1.137 162 R CA 1.361 57.442 56.100 -0.031 0.000 0.951 162 R CB -0.294 29.984 30.300 -0.036 0.000 0.851 162 R HN 0.313 nan 8.270 nan 0.000 0.434 163 K N 0.713 121.101 120.400 -0.020 0.000 2.032 163 K HA -0.111 4.209 4.320 0.000 0.000 0.209 163 K C 1.843 178.435 176.600 -0.014 0.000 1.048 163 K CA 1.130 57.408 56.287 -0.014 0.000 0.927 163 K CB -0.174 32.320 32.500 -0.011 0.000 0.712 163 K HN 0.184 nan 8.250 nan 0.000 0.441 164 L N 0.045 121.259 121.223 -0.016 0.000 2.675 164 L HA -0.047 4.293 4.340 0.000 0.000 0.238 164 L C 1.040 177.901 176.870 -0.015 0.000 1.155 164 L CA 0.626 55.457 54.840 -0.015 0.000 0.881 164 L CB -0.269 41.780 42.059 -0.017 0.000 1.008 164 L HN 0.581 nan 8.230 nan 0.000 0.443 165 G N -0.546 108.244 108.800 -0.016 0.000 2.184 165 G HA2 -0.215 3.745 3.960 0.000 0.000 0.206 165 G HA3 -0.215 3.745 3.960 0.000 0.000 0.206 165 G C 0.364 175.253 174.900 -0.018 0.000 0.995 165 G CA -0.095 44.996 45.100 -0.015 0.000 0.651 165 G HN 0.408 nan 8.290 nan 0.000 0.511 166 A N 1.135 123.941 122.820 -0.023 0.000 3.175 166 A HA 0.588 4.909 4.320 0.000 0.000 0.289 166 A C 1.198 178.763 177.584 -0.032 0.000 1.429 166 A CA 0.766 52.786 52.037 -0.027 0.000 1.155 166 A CB -0.242 18.740 19.000 -0.030 0.000 1.169 166 A HN 0.372 nan 8.150 nan 0.000 0.574 167 D N 0.758 121.141 120.400 -0.030 0.000 2.228 167 D HA -0.181 4.460 4.640 0.000 0.000 0.203 167 D C 0.873 177.148 176.300 -0.042 0.000 0.988 167 D CA 1.291 55.271 54.000 -0.033 0.000 0.864 167 D CB 0.137 40.921 40.800 -0.028 0.000 0.928 167 D HN 0.410 nan 8.370 nan 0.000 0.469 168 K N 0.722 121.096 120.400 -0.043 0.000 2.570 168 K HA 0.203 4.524 4.320 0.000 0.000 0.210 168 K C -0.355 176.208 176.600 -0.062 0.000 1.048 168 K CA -0.275 55.981 56.287 -0.051 0.000 1.167 168 K CB 1.151 33.625 32.500 -0.043 0.000 0.892 168 K HN 0.112 nan 8.250 nan 0.000 0.480 169 V N 1.850 121.726 119.914 -0.064 0.000 2.572 169 V HA 0.119 4.239 4.120 0.000 0.000 0.291 169 V C 0.842 176.879 176.094 -0.095 0.000 1.039 169 V CA 0.163 62.421 62.300 -0.070 0.000 1.055 169 V CB 0.687 32.471 31.823 -0.064 0.000 0.969 169 V HN 0.273 nan 8.190 nan 0.000 0.482 170 R N 2.212 122.654 120.500 -0.096 0.000 3.018 170 R HA 0.842 5.182 4.340 0.000 0.000 0.243 170 R C -1.193 175.008 176.300 -0.165 0.000 1.315 170 R CA -0.719 55.284 56.100 -0.162 0.000 1.039 170 R CB 2.276 32.454 30.300 -0.203 0.000 1.315 170 R HN 0.614 nan 8.270 nan 0.000 0.492 171 V N -1.261 118.477 119.914 -0.293 0.000 2.769 171 V HA 0.613 4.733 4.120 0.000 0.000 0.312 171 V C -0.667 175.291 176.094 -0.227 0.000 1.061 171 V CA -0.865 61.254 62.300 -0.301 0.000 0.931 171 V CB 1.803 33.234 31.823 -0.654 0.000 1.010 171 V HN 0.518 nan 8.190 nan 0.000 0.433 172 K N 2.961 123.373 120.400 0.020 0.000 2.270 172 K HA 0.328 4.649 4.320 0.000 0.000 0.255 172 K C -1.488 175.407 176.600 0.492 0.000 0.936 172 K CA -0.533 55.879 56.287 0.208 0.000 0.809 172 K CB 2.046 34.589 32.500 0.072 0.000 1.131 172 K HN 0.979 nan 8.250 nan 0.000 0.427 173 W N 7.778 129.328 121.300 0.417 0.000 2.356 173 W HA 0.217 4.877 4.660 0.000 0.000 0.311 173 W C -2.014 174.569 176.519 0.106 0.000 1.328 173 W CA -1.387 56.108 57.345 0.251 0.000 1.251 173 W CB 1.020 30.541 29.460 0.102 0.000 1.280 173 W HN 0.443 nan 8.180 nan 0.000 0.524 174 P HA 0.166 nan 4.420 nan 0.000 0.300 174 P C -0.136 177.067 177.300 -0.162 0.000 1.397 174 P CA 0.280 63.079 63.100 -0.501 0.000 1.127 174 P CB 0.961 32.066 31.700 -0.993 0.000 1.572 175 N N -0.128 118.533 118.700 -0.064 0.000 2.160 175 N HA 0.120 4.860 4.740 0.000 0.000 0.226 175 N C -0.321 175.204 175.510 0.025 0.000 1.256 175 N CA 0.170 53.196 53.050 -0.040 0.000 0.890 175 N CB 1.299 39.739 38.487 -0.077 0.000 1.116 175 N HN 0.098 nan 8.380 nan 0.000 0.517 176 D N -0.173 120.289 120.400 0.103 0.000 2.714 176 D HA 0.469 5.109 4.640 0.000 0.000 0.278 176 D C -0.231 176.149 176.300 0.133 0.000 1.102 176 D CA -0.346 53.726 54.000 0.119 0.000 1.108 176 D CB 1.755 42.701 40.800 0.244 0.000 1.444 176 D HN -0.179 nan 8.370 nan 0.000 0.568 177 L N 0.627 121.909 121.223 0.099 0.000 2.346 177 L HA 0.446 4.787 4.340 0.000 0.000 0.276 177 L C -1.180 175.744 176.870 0.089 0.000 1.006 177 L CA -0.815 54.069 54.840 0.073 0.000 0.817 177 L CB 1.166 43.209 42.059 -0.028 0.000 1.272 177 L HN 0.231 nan 8.230 nan 0.000 0.421 178 Y N 3.076 123.292 120.300 -0.139 0.000 2.429 178 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 178 Y C -0.442 175.377 175.900 -0.136 0.000 1.004 178 Y CA -0.733 57.279 58.100 -0.145 0.000 1.075 178 Y CB 2.219 40.565 38.460 -0.190 0.000 1.214 178 Y HN 0.363 nan 8.280 nan 0.000 0.455 179 L N 2.958 124.121 121.223 -0.100 0.000 2.493 179 L HA 0.411 4.751 4.340 0.000 0.000 0.265 179 L C -0.452 176.384 176.870 -0.057 0.000 0.954 179 L CA -0.495 54.304 54.840 -0.068 0.000 0.844 179 L CB 2.038 44.050 42.059 -0.078 0.000 1.302 179 L HN 0.799 nan 8.230 nan 0.000 0.405 180 Q N 2.610 122.394 119.800 -0.027 0.000 2.461 180 Q HA -0.253 4.088 4.340 0.000 0.000 0.273 180 Q C -0.186 175.824 176.000 0.016 0.000 1.163 180 Q CA 1.051 56.848 55.803 -0.010 0.000 0.929 180 Q CB -1.040 27.691 28.738 -0.013 0.000 1.334 180 Q HN 0.879 nan 8.270 nan 0.000 0.499 181 D N -1.693 118.737 120.400 0.050 0.000 3.041 181 D HA -0.175 4.465 4.640 0.000 0.000 0.220 181 D C -0.402 175.996 176.300 0.163 0.000 1.157 181 D CA 1.300 55.404 54.000 0.173 0.000 0.876 181 D CB -0.193 40.700 40.800 0.155 0.000 1.107 181 D HN 0.433 nan 8.370 nan 0.000 0.422 182 R N 0.412 120.862 120.500 -0.084 0.000 2.732 182 R HA 0.380 4.720 4.340 0.000 0.000 0.278 182 R C 0.494 176.272 176.300 -0.871 0.000 0.976 182 R CA -0.809 55.110 56.100 -0.301 0.000 0.963 182 R CB 1.791 32.007 30.300 -0.139 0.000 1.150 182 R HN -0.095 nan 8.270 nan 0.000 0.478 183 K N 2.516 122.252 120.400 -1.107 0.000 2.383 183 K HA 0.011 4.331 4.320 0.000 0.000 0.286 183 K C 0.539 176.629 176.600 -0.850 0.000 1.051 183 K CA 0.036 55.542 56.287 -1.303 0.000 0.974 183 K CB 0.699 32.473 32.500 -1.210 0.000 0.968 183 K HN 0.358 nan 8.250 nan 0.000 0.475 184 L N 4.277 125.165 121.223 -0.559 0.000 2.388 184 L HA 0.349 4.689 4.340 0.000 0.000 0.209 184 L C -0.184 176.582 176.870 -0.173 0.000 1.061 184 L CA 0.802 55.468 54.840 -0.289 0.000 0.834 184 L CB 0.495 42.445 42.059 -0.182 0.000 1.029 184 L HN 0.628 nan 8.230 nan 0.000 0.473 185 A N -1.136 121.589 122.820 -0.159 0.000 2.475 185 A HA 0.760 5.080 4.320 0.000 0.000 0.301 185 A C -0.483 177.068 177.584 -0.055 0.000 1.059 185 A CA -0.040 51.977 52.037 -0.034 0.000 0.710 185 A CB 1.065 20.050 19.000 -0.026 0.000 1.288 185 A HN 0.218 nan 8.150 nan 0.000 0.408 186 G N 0.571 109.331 108.800 -0.068 0.000 2.470 186 G HA2 0.592 4.553 3.960 0.000 0.000 0.320 186 G HA3 0.592 4.553 3.960 0.000 0.000 0.320 186 G C -0.822 173.903 174.900 -0.291 0.000 1.245 186 G CA -0.459 44.526 45.100 -0.191 0.000 0.935 186 G HN 0.652 nan 8.290 nan 0.000 0.476 187 I N 2.045 122.504 120.570 -0.186 0.000 2.362 187 I HA 0.310 4.480 4.170 0.000 0.000 0.289 187 I C -0.799 175.219 176.117 -0.165 0.000 0.994 187 I CA -0.729 60.469 61.300 -0.171 0.000 1.158 187 I CB 1.986 39.912 38.000 -0.123 0.000 1.315 187 I HN 0.239 nan 8.210 nan 0.000 0.451 188 L N 8.578 129.697 121.223 -0.174 0.000 2.353 188 L HA 0.505 4.845 4.340 0.000 0.000 0.270 188 L C -0.905 175.899 176.870 -0.110 0.000 1.003 188 L CA -0.322 54.437 54.840 -0.136 0.000 0.862 188 L CB 1.269 43.242 42.059 -0.143 0.000 1.221 188 L HN 0.302 nan 8.230 nan 0.000 0.430 189 V N 4.534 124.385 119.914 -0.106 0.000 2.407 189 V HA 0.447 4.567 4.120 0.000 0.000 0.278 189 V C -0.152 175.900 176.094 -0.069 0.000 1.037 189 V CA -0.423 61.820 62.300 -0.095 0.000 0.900 189 V CB 1.439 33.188 31.823 -0.123 0.000 0.983 189 V HN 0.731 nan 8.190 nan 0.000 0.459 190 E N 4.920 125.092 120.200 -0.046 0.000 2.210 190 E HA 0.702 5.052 4.350 0.000 0.000 0.266 190 E C -1.291 175.301 176.600 -0.014 0.000 0.883 190 E CA -0.689 55.697 56.400 -0.024 0.000 0.761 190 E CB 2.154 31.850 29.700 -0.006 0.000 1.156 190 E HN 0.574 nan 8.360 nan 0.000 0.412 191 L N -0.347 120.870 121.223 -0.011 0.000 2.370 191 L HA 0.852 5.193 4.340 0.000 0.000 0.266 191 L C -0.401 176.475 176.870 0.010 0.000 1.002 191 L CA -0.575 54.263 54.840 -0.004 0.000 0.818 191 L CB 2.123 44.174 42.059 -0.014 0.000 1.325 191 L HN 0.353 nan 8.230 nan 0.000 0.418 192 T N 0.556 115.122 114.554 0.020 0.000 2.916 192 T HA 0.889 5.240 4.350 0.000 0.000 0.298 192 T C -0.500 174.217 174.700 0.028 0.000 1.031 192 T CA 0.029 62.144 62.100 0.026 0.000 0.993 192 T CB 1.372 70.261 68.868 0.036 0.000 1.045 192 T HN 1.247 nan 8.240 nan 0.000 0.454 193 G N 2.928 111.743 108.800 0.024 0.000 2.660 193 G HA2 0.667 4.627 3.960 0.000 0.000 0.290 193 G HA3 0.667 4.627 3.960 0.000 0.000 0.290 193 G C -1.430 173.482 174.900 0.020 0.000 1.432 193 G CA -0.701 44.413 45.100 0.024 0.000 0.807 193 G HN 0.704 nan 8.290 nan 0.000 0.485 194 K N -1.196 119.216 120.400 0.020 0.000 1.841 194 K HA 0.709 5.029 4.320 0.000 0.000 0.259 194 K C -0.334 176.275 176.600 0.015 0.000 0.999 194 K CA -0.614 55.682 56.287 0.016 0.000 1.053 194 K CB 1.065 33.574 32.500 0.016 0.000 2.249 194 K HN 0.562 nan 8.250 nan 0.000 0.894 195 T N -0.757 113.804 114.554 0.013 0.000 2.824 195 T HA 0.390 4.741 4.350 0.000 0.000 0.280 195 T C 0.833 175.539 174.700 0.011 0.000 0.995 195 T CA -0.285 61.822 62.100 0.011 0.000 1.009 195 T CB 1.283 70.156 68.868 0.009 0.000 0.955 195 T HN 0.795 nan 8.240 nan 0.000 0.452 196 G N 1.863 110.670 108.800 0.011 0.000 2.256 196 G HA2 -0.240 3.720 3.960 0.000 0.000 0.279 196 G HA3 -0.240 3.720 3.960 0.000 0.000 0.279 196 G C -0.046 174.862 174.900 0.013 0.000 0.998 196 G CA 0.646 45.752 45.100 0.011 0.000 0.720 196 G HN 0.889 nan 8.290 nan 0.000 0.521 197 D N -0.413 119.996 120.400 0.015 0.000 2.350 197 D HA 0.716 5.356 4.640 0.000 0.000 0.238 197 D C 0.719 177.033 176.300 0.024 0.000 0.989 197 D CA 0.295 54.306 54.000 0.018 0.000 0.921 197 D CB 1.307 42.117 40.800 0.017 0.000 1.297 197 D HN 0.493 nan 8.370 nan 0.000 0.490 198 A N 0.622 123.459 122.820 0.028 0.000 2.448 198 A HA 0.509 4.830 4.320 0.000 0.000 0.239 198 A C -0.146 177.459 177.584 0.035 0.000 1.080 198 A CA 0.229 52.286 52.037 0.034 0.000 0.779 198 A CB 0.033 19.055 19.000 0.037 0.000 1.026 198 A HN 0.520 nan 8.150 nan 0.000 0.499 199 A N 1.187 124.028 122.820 0.035 0.000 2.330 199 A HA 0.611 4.931 4.320 0.000 0.000 0.327 199 A C -0.326 177.259 177.584 0.001 0.000 1.155 199 A CA -0.658 51.395 52.037 0.026 0.000 0.803 199 A CB 0.731 19.748 19.000 0.028 0.000 1.208 199 A HN 0.781 nan 8.150 nan 0.000 0.477 200 Q N 2.338 122.138 119.800 -0.001 0.000 2.400 200 Q HA 0.477 4.817 4.340 0.000 0.000 0.255 200 Q C -1.301 174.642 176.000 -0.095 0.000 1.008 200 Q CA -0.103 55.666 55.803 -0.055 0.000 0.841 200 Q CB 1.379 30.218 28.738 0.167 0.000 1.220 200 Q HN 0.623 nan 8.270 nan 0.000 0.474 201 I N 1.453 121.871 120.570 -0.253 0.000 2.377 201 I HA 0.350 4.520 4.170 0.000 0.000 0.293 201 I C -0.241 175.776 176.117 -0.167 0.000 0.987 201 I CA -0.992 60.216 61.300 -0.153 0.000 1.185 201 I CB 1.834 39.774 38.000 -0.100 0.000 1.341 201 I HN 0.188 nan 8.210 nan 0.000 0.455 202 V N 7.348 127.254 119.914 -0.013 0.000 2.384 202 V HA 0.471 4.592 4.120 0.000 0.000 0.287 202 V C -0.256 175.845 176.094 0.012 0.000 1.020 202 V CA -0.395 61.946 62.300 0.069 0.000 0.850 202 V CB 1.589 33.483 31.823 0.118 0.000 0.987 202 V HN 0.470 nan 8.190 nan 0.000 0.436 203 I N 4.428 125.010 120.570 0.019 0.000 2.411 203 I HA 0.609 4.779 4.170 0.000 0.000 0.284 203 I C 0.619 176.721 176.117 -0.024 0.000 1.012 203 I CA 0.053 61.336 61.300 -0.029 0.000 1.119 203 I CB 1.824 39.797 38.000 -0.045 0.000 1.261 203 I HN 0.679 nan 8.210 nan 0.000 0.448 204 G N 4.609 113.374 108.800 -0.059 0.000 2.379 204 G HA2 0.802 4.763 3.960 0.000 0.000 0.327 204 G HA3 0.802 4.763 3.960 0.000 0.000 0.327 204 G C -1.139 173.678 174.900 -0.137 0.000 1.145 204 G CA -0.548 44.504 45.100 -0.081 0.000 0.905 204 G HN 0.701 nan 8.290 nan 0.000 0.466 205 A N 1.178 123.923 122.820 -0.125 0.000 2.374 205 A HA 0.868 5.188 4.320 0.000 0.000 0.305 205 A C 0.012 177.518 177.584 -0.131 0.000 1.053 205 A CA -0.255 51.692 52.037 -0.150 0.000 0.726 205 A CB 1.836 20.777 19.000 -0.098 0.000 1.229 205 A HN 1.452 nan 8.150 nan 0.000 0.431 206 G N 1.224 109.899 108.800 -0.209 0.000 2.487 206 G HA2 0.570 4.531 3.960 0.000 0.000 0.314 206 G HA3 0.570 4.531 3.960 0.000 0.000 0.314 206 G C -0.998 174.020 174.900 0.198 0.000 1.267 206 G CA -0.290 44.824 45.100 0.024 0.000 0.937 206 G HN 0.600 nan 8.290 nan 0.000 0.481 207 I N 2.450 123.115 120.570 0.158 0.000 2.354 207 I HA 0.167 4.337 4.170 0.000 0.000 0.286 207 I C -0.519 175.664 176.117 0.110 0.000 1.007 207 I CA -0.941 60.419 61.300 0.100 0.000 1.167 207 I CB 1.517 39.516 38.000 -0.002 0.000 1.320 207 I HN 0.276 nan 8.210 nan 0.000 0.458 208 N N 7.995 126.792 118.700 0.161 0.000 2.400 208 N HA 0.183 4.923 4.740 0.000 0.000 0.267 208 N C 0.477 176.022 175.510 0.058 0.000 1.208 208 N CA 0.330 53.463 53.050 0.138 0.000 0.951 208 N CB 1.045 39.638 38.487 0.178 0.000 1.227 208 N HN 0.647 nan 8.380 nan 0.000 0.488 209 M N 0.360 119.979 119.600 0.031 0.000 2.738 209 M HA 0.185 4.666 4.480 0.000 0.000 0.256 209 M C 1.007 177.319 176.300 0.020 0.000 1.253 209 M CA 0.410 55.713 55.300 0.006 0.000 1.223 209 M CB 0.067 32.648 32.600 -0.031 0.000 1.263 209 M HN 0.394 nan 8.290 nan 0.000 0.521 210 A N 0.761 123.599 122.820 0.030 0.000 2.246 210 A HA 0.574 4.895 4.320 0.000 0.000 0.291 210 A C 0.323 177.941 177.584 0.057 0.000 1.103 210 A CA -0.584 51.478 52.037 0.041 0.000 0.844 210 A CB 0.456 19.483 19.000 0.044 0.000 1.136 210 A HN 0.245 nan 8.150 nan 0.000 0.500 222 G N -0.024 108.875 108.800 0.165 0.000 2.232 222 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 222 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 222 G C -0.624 174.401 174.900 0.209 0.000 0.996 222 G CA 0.242 45.465 45.100 0.205 0.000 0.626 222 G HN 0.145 nan 8.290 nan 0.000 0.509 223 W N 0.120 121.390 121.300 -0.050 0.000 2.647 223 W HA 0.879 5.539 4.660 -0.000 0.000 0.353 223 W C 0.191 176.671 176.519 -0.066 0.000 1.080 223 W CA -0.906 56.396 57.345 -0.072 0.000 1.208 223 W CB 1.241 30.668 29.460 -0.056 0.000 1.396 223 W HN 0.272 nan 8.180 nan 0.000 0.573 224 I N 0.906 121.511 120.570 0.057 0.000 3.093 224 I HA 0.626 4.796 4.170 0.000 0.000 0.308 224 I C -0.782 175.353 176.117 0.030 0.000 1.303 224 I CA -0.536 60.778 61.300 0.022 0.000 0.975 224 I CB 2.171 40.145 38.000 -0.044 0.000 1.286 224 I HN 0.409 nan 8.210 nan 0.000 0.459 225 T N 3.089 117.663 114.554 0.033 0.000 2.906 225 T HA 0.445 4.795 4.350 0.000 0.000 0.295 225 T C 1.027 175.733 174.700 0.009 0.000 1.061 225 T CA -0.793 61.328 62.100 0.034 0.000 1.000 225 T CB 1.500 70.404 68.868 0.061 0.000 1.103 225 T HN 0.589 nan 8.240 nan 0.000 0.486 226 L N 0.937 122.162 121.223 0.003 0.000 2.043 226 L HA -0.199 4.141 4.340 0.000 0.000 0.212 226 L C 3.113 179.983 176.870 -0.001 0.000 1.075 226 L CA 1.670 56.507 54.840 -0.006 0.000 0.752 226 L CB -0.633 41.420 42.059 -0.009 0.000 0.891 226 L HN 0.819 nan 8.230 nan 0.000 0.432 227 Q N 0.053 119.858 119.800 0.008 0.000 1.985 227 Q HA -0.272 4.068 4.340 0.000 0.000 0.207 227 Q C 2.111 178.118 176.000 0.012 0.000 0.996 227 Q CA 2.095 57.905 55.803 0.012 0.000 0.851 227 Q CB -0.198 28.553 28.738 0.020 0.000 0.921 227 Q HN 0.548 nan 8.270 nan 0.000 0.418 228 E N 0.163 120.373 120.200 0.017 0.000 2.187 228 E HA -0.210 4.140 4.350 0.000 0.000 0.199 228 E C 1.525 178.129 176.600 0.007 0.000 1.004 228 E CA 1.091 57.500 56.400 0.015 0.000 0.813 228 E CB -0.138 29.576 29.700 0.022 0.000 0.736 228 E HN 0.343 nan 8.360 nan 0.000 0.468 229 A N 0.053 122.873 122.820 0.000 0.000 2.238 229 A HA 0.291 4.611 4.320 0.000 0.000 0.208 229 A C 1.627 179.208 177.584 -0.004 0.000 1.177 229 A CA 0.683 52.717 52.037 -0.005 0.000 0.804 229 A CB -0.264 18.727 19.000 -0.014 0.000 0.823 229 A HN 0.324 nan 8.150 nan 0.000 0.482 230 G N -1.210 107.590 108.800 -0.000 0.000 2.137 230 G HA2 -0.209 3.752 3.960 0.000 0.000 0.237 230 G HA3 -0.209 3.752 3.960 0.000 0.000 0.237 230 G C -0.094 174.805 174.900 -0.001 0.000 1.002 230 G CA 0.331 45.432 45.100 0.001 0.000 0.702 230 G HN 0.390 nan 8.290 nan 0.000 0.515 231 I N 1.051 121.619 120.570 -0.003 0.000 2.392 231 I HA 0.432 4.602 4.170 0.000 0.000 0.295 231 I C -0.308 175.807 176.117 -0.004 0.000 0.985 231 I CA -0.857 60.439 61.300 -0.006 0.000 1.221 231 I CB 1.507 39.501 38.000 -0.011 0.000 1.366 231 I HN 0.061 nan 8.210 nan 0.000 0.467 232 N N 7.843 126.541 118.700 -0.004 0.000 2.576 232 N HA 0.426 5.166 4.740 0.000 0.000 0.269 232 N C -1.232 174.274 175.510 -0.006 0.000 1.058 232 N CA -0.420 52.629 53.050 -0.002 0.000 0.860 232 N CB 1.773 40.261 38.487 0.003 0.000 1.249 232 N HN 0.352 nan 8.380 nan 0.000 0.525 233 L N 0.339 121.556 121.223 -0.011 0.000 2.334 233 L HA 0.359 4.699 4.340 0.000 0.000 0.275 233 L C 0.652 177.513 176.870 -0.016 0.000 1.036 233 L CA -0.852 53.980 54.840 -0.014 0.000 0.807 233 L CB 1.470 43.516 42.059 -0.020 0.000 1.231 233 L HN 0.287 nan 8.230 nan 0.000 0.438 234 D N 1.799 122.190 120.400 -0.015 0.000 2.346 234 D HA 0.040 4.680 4.640 0.000 0.000 0.260 234 D C 1.052 177.336 176.300 -0.026 0.000 1.252 234 D CA -0.030 53.961 54.000 -0.015 0.000 0.895 234 D CB 0.912 41.706 40.800 -0.010 0.000 1.097 234 D HN 0.438 nan 8.370 nan 0.000 0.489 235 R N 3.029 123.509 120.500 -0.034 0.000 2.127 235 R HA -0.109 4.231 4.340 0.000 0.000 0.238 235 R C 1.672 177.944 176.300 -0.047 0.000 1.134 235 R CA 0.957 57.026 56.100 -0.052 0.000 0.975 235 R CB -0.068 30.187 30.300 -0.075 0.000 0.865 235 R HN 0.477 nan 8.270 nan 0.000 0.447 236 N N -0.045 118.634 118.700 -0.034 0.000 2.270 236 N HA -0.071 4.670 4.740 0.000 0.000 0.181 236 N C 1.186 176.683 175.510 -0.022 0.000 1.016 236 N CA 1.589 54.622 53.050 -0.029 0.000 0.870 236 N CB 0.023 38.499 38.487 -0.020 0.000 0.979 236 N HN 0.261 nan 8.380 nan 0.000 0.431 237 T N 1.736 116.279 114.554 -0.019 0.000 2.896 237 T HA -0.046 4.304 4.350 0.000 0.000 0.263 237 T C 2.031 176.721 174.700 -0.017 0.000 1.050 237 T CA 0.323 62.414 62.100 -0.014 0.000 1.140 237 T CB -0.148 68.714 68.868 -0.011 0.000 0.877 237 T HN 0.095 nan 8.240 nan 0.000 0.457 238 L N 1.721 122.929 121.223 -0.025 0.000 2.056 238 L HA 0.164 4.505 4.340 0.000 0.000 0.207 238 L C 2.590 179.443 176.870 -0.029 0.000 1.078 238 L CA 1.798 56.621 54.840 -0.028 0.000 0.749 238 L CB -1.070 40.967 42.059 -0.037 0.000 0.901 238 L HN 0.193 nan 8.230 nan 0.000 0.433 239 A N 0.175 122.975 122.820 -0.034 0.000 1.841 239 A HA -0.192 4.128 4.320 0.000 0.000 0.216 239 A C 2.532 180.107 177.584 -0.016 0.000 1.199 239 A CA 2.553 54.571 52.037 -0.031 0.000 0.621 239 A CB -1.578 17.399 19.000 -0.038 0.000 0.835 239 A HN 0.652 nan 8.150 nan 0.000 0.445 240 A N -0.874 121.939 122.820 -0.012 0.000 1.909 240 A HA -0.314 4.006 4.320 0.000 0.000 0.221 240 A C 2.280 179.866 177.584 0.004 0.000 1.223 240 A CA 2.543 54.580 52.037 -0.001 0.000 0.658 240 A CB -0.727 18.271 19.000 -0.002 0.000 0.831 240 A HN 0.531 nan 8.150 nan 0.000 0.462 241 M N -1.191 118.408 119.600 -0.002 0.000 2.088 241 M HA -0.211 4.270 4.480 0.000 0.000 0.256 241 M C 2.338 178.639 176.300 0.001 0.000 1.071 241 M CA 1.894 57.194 55.300 -0.001 0.000 1.097 241 M CB -0.918 31.678 32.600 -0.008 0.000 1.315 241 M HN 0.488 nan 8.290 nan 0.000 0.406 242 L N -0.660 120.560 121.223 -0.006 0.000 2.027 242 L HA -0.221 4.119 4.340 0.000 0.000 0.206 242 L C 2.353 179.227 176.870 0.006 0.000 1.074 242 L CA 0.982 55.818 54.840 -0.008 0.000 0.745 242 L CB -0.431 41.617 42.059 -0.019 0.000 0.898 242 L HN 0.205 nan 8.230 nan 0.000 0.433 243 I N -0.420 120.160 120.570 0.015 0.000 2.142 243 I HA -0.311 3.859 4.170 0.000 0.000 0.240 243 I C 2.751 178.901 176.117 0.055 0.000 1.078 243 I CA 1.334 62.657 61.300 0.039 0.000 1.343 243 I CB -0.371 37.652 38.000 0.038 0.000 1.046 243 I HN 0.167 nan 8.210 nan 0.000 0.405 244 R N 0.753 121.278 120.500 0.043 0.000 2.119 244 R HA -0.231 4.110 4.340 0.000 0.000 0.246 244 R C 1.955 178.286 176.300 0.051 0.000 1.146 244 R CA 1.845 57.973 56.100 0.048 0.000 0.962 244 R CB -0.184 30.136 30.300 0.032 0.000 0.863 244 R HN 0.338 nan 8.270 nan 0.000 0.442 245 E N 0.160 120.381 120.200 0.034 0.000 2.299 245 E HA -0.062 4.288 4.350 0.000 0.000 0.193 245 E C 2.010 178.620 176.600 0.016 0.000 0.998 245 E CA 0.508 56.925 56.400 0.028 0.000 0.851 245 E CB 0.154 29.863 29.700 0.015 0.000 0.795 245 E HN 0.453 nan 8.360 nan 0.000 0.492 246 L N 0.224 121.452 121.223 0.009 0.000 2.179 246 L HA -0.032 4.308 4.340 0.000 0.000 0.208 246 L C 2.504 179.353 176.870 -0.035 0.000 1.096 246 L CA 0.564 55.380 54.840 -0.040 0.000 0.779 246 L CB -0.139 41.896 42.059 -0.040 0.000 0.922 246 L HN -0.002 nan 8.230 nan 0.000 0.443 247 R N 0.223 120.778 120.500 0.092 0.000 2.082 247 R HA -0.197 4.143 4.340 0.000 0.000 0.234 247 R C 2.447 178.847 176.300 0.167 0.000 1.136 247 R CA 1.580 57.826 56.100 0.243 0.000 0.935 247 R CB -0.728 29.724 30.300 0.254 0.000 0.842 247 R HN 0.338 nan 8.270 nan 0.000 0.430 248 A N 1.523 124.411 122.820 0.113 0.000 1.859 248 A HA -0.253 4.067 4.320 0.000 0.000 0.218 248 A C 2.464 180.088 177.584 0.066 0.000 1.209 248 A CA 2.211 54.306 52.037 0.096 0.000 0.639 248 A CB -1.176 17.869 19.000 0.075 0.000 0.835 248 A HN 0.463 nan 8.150 nan 0.000 0.450 249 A N -0.633 122.208 122.820 0.035 0.000 1.927 249 A HA -0.167 4.153 4.320 0.000 0.000 0.220 249 A C 2.209 179.767 177.584 -0.044 0.000 1.185 249 A CA 1.898 53.971 52.037 0.059 0.000 0.639 249 A CB -0.687 18.279 19.000 -0.058 0.000 0.820 249 A HN 0.534 nan 8.150 nan 0.000 0.451 250 L N -1.382 119.634 121.223 -0.345 0.000 2.131 250 L HA -0.102 4.238 4.340 0.000 0.000 0.206 250 L C 2.667 179.323 176.870 -0.357 0.000 1.087 250 L CA 1.369 55.752 54.840 -0.761 0.000 0.767 250 L CB -0.544 40.288 42.059 -2.045 0.000 0.917 250 L HN 0.534 nan 8.230 nan 0.000 0.441 251 E N 0.878 121.066 120.200 -0.020 0.000 2.153 251 E HA -0.251 4.099 4.350 0.000 0.000 0.194 251 E C 2.232 178.932 176.600 0.166 0.000 0.988 251 E CA 1.198 57.765 56.400 0.278 0.000 0.811 251 E CB 0.086 29.995 29.700 0.349 0.000 0.746 251 E HN 0.401 nan 8.360 nan 0.000 0.466 252 L N -0.003 121.298 121.223 0.129 0.000 2.044 252 L HA -0.079 4.261 4.340 0.000 0.000 0.205 252 L C 2.322 179.307 176.870 0.192 0.000 1.075 252 L CA 1.520 56.440 54.840 0.134 0.000 0.747 252 L CB -0.641 41.482 42.059 0.108 0.000 0.903 252 L HN 0.138 nan 8.230 nan 0.000 0.435 253 F N 0.701 120.698 119.950 0.078 0.000 2.250 253 F HA -0.227 4.301 4.527 0.000 0.000 0.301 253 F C 2.253 178.063 175.800 0.017 0.000 1.077 253 F CA 1.824 59.870 58.000 0.077 0.000 1.348 253 F CB -0.169 38.808 39.000 -0.038 0.000 1.040 253 F HN 0.301 nan 8.300 nan 0.000 0.509 254 E N -0.024 120.266 120.200 0.151 0.000 2.049 254 E HA -0.277 4.073 4.350 0.000 0.000 0.198 254 E C 1.784 178.378 176.600 -0.011 0.000 1.007 254 E CA 1.832 58.296 56.400 0.107 0.000 0.809 254 E CB -0.020 29.826 29.700 0.243 0.000 0.749 254 E HN 0.592 nan 8.360 nan 0.000 0.450 255 Q N 0.142 119.950 119.800 0.013 0.000 1.982 255 Q HA -0.041 4.299 4.340 0.000 0.000 0.705 255 Q C 1.674 177.630 176.000 -0.073 0.000 0.979 255 Q CA 0.433 56.227 55.803 -0.016 0.000 0.728 255 Q CB -0.184 28.564 28.738 0.017 0.000 3.346 255 Q HN 0.081 nan 8.270 nan 0.000 0.253 256 E N 0.280 120.450 120.200 -0.049 0.000 2.449 256 E HA -0.225 4.125 4.350 0.000 0.000 0.206 256 E C 0.610 177.149 176.600 -0.101 0.000 1.064 256 E CA 0.342 56.703 56.400 -0.064 0.000 0.875 256 E CB -0.599 29.068 29.700 -0.055 0.000 0.796 256 E HN 0.504 nan 8.360 nan 0.000 0.550 257 G N 0.391 109.065 108.800 -0.210 0.000 2.591 257 G HA2 -0.387 3.573 3.960 0.000 0.000 0.278 257 G HA3 -0.387 3.573 3.960 0.000 0.000 0.278 257 G C 0.623 175.509 174.900 -0.024 0.000 1.293 257 G CA 0.061 44.880 45.100 -0.470 0.000 0.930 257 G HN 0.330 nan 8.290 nan 0.000 0.562 258 L N 0.522 121.758 121.223 0.020 0.000 2.197 258 L HA -0.078 4.262 4.340 0.000 0.000 0.215 258 L C 3.281 180.301 176.870 0.250 0.000 1.095 258 L CA 2.334 57.356 54.840 0.302 0.000 0.764 258 L CB -0.936 41.241 42.059 0.198 0.000 0.897 258 L HN 1.012 nan 8.230 nan 0.000 0.436 259 A N 1.400 124.278 122.820 0.096 0.000 2.200 259 A HA -0.262 4.059 4.320 0.000 0.000 0.210 259 A C -0.325 177.267 177.584 0.014 0.000 1.266 259 A CA 2.399 54.459 52.037 0.039 0.000 0.839 259 A CB -2.394 16.596 19.000 -0.016 0.000 0.813 259 A HN 0.410 nan 8.150 nan 0.000 0.520 260 P HA -0.165 nan 4.420 nan 0.000 0.225 260 P C 0.317 177.453 177.300 -0.274 0.000 1.141 260 P CA 1.567 64.527 63.100 -0.232 0.000 0.774 260 P CB -0.329 31.164 31.700 -0.346 0.000 0.760 261 Y N -1.998 118.355 120.300 0.089 0.000 2.458 261 Y HA 0.219 4.769 4.550 0.000 0.000 0.256 261 Y C 2.125 178.116 175.900 0.152 0.000 1.159 261 Y CA -0.223 57.946 58.100 0.115 0.000 1.261 261 Y CB -0.697 37.846 38.460 0.139 0.000 1.119 261 Y HN -0.208 nan 8.280 nan 0.000 0.524 262 L N -0.962 120.415 121.223 0.257 0.000 2.275 262 L HA -0.162 4.178 4.340 0.000 0.000 0.215 262 L C 2.446 179.457 176.870 0.236 0.000 1.119 262 L CA 1.510 56.496 54.840 0.244 0.000 0.790 262 L CB -0.467 41.685 42.059 0.156 0.000 0.919 262 L HN 0.131 nan 8.230 nan 0.000 0.443 263 S N -0.592 115.206 115.700 0.164 0.000 2.489 263 S HA -0.036 4.434 4.470 0.000 0.000 0.228 263 S C 2.038 176.707 174.600 0.114 0.000 0.995 263 S CA 0.687 58.959 58.200 0.121 0.000 0.934 263 S CB -0.031 63.208 63.200 0.065 0.000 0.771 263 S HN 0.339 nan 8.310 nan 0.000 0.522 264 R N -0.362 120.229 120.500 0.152 0.000 2.237 264 R HA 0.215 4.556 4.340 0.000 0.000 0.195 264 R C 1.866 178.188 176.300 0.036 0.000 0.956 264 R CA 0.531 56.684 56.100 0.089 0.000 1.029 264 R CB -0.500 29.863 30.300 0.105 0.000 0.972 264 R HN 0.524 nan 8.270 nan 0.000 0.493 265 W N 2.803 124.150 121.300 0.079 0.000 2.315 265 W HA -0.240 4.420 4.660 0.000 0.000 0.323 265 W C 0.854 177.400 176.519 0.045 0.000 1.233 265 W CA 1.832 59.217 57.345 0.065 0.000 1.267 265 W CB -0.171 29.343 29.460 0.090 0.000 1.160 265 W HN 0.128 nan 8.180 nan 0.000 0.474 266 E N 0.273 120.553 120.200 0.133 0.000 2.114 266 E HA -0.320 4.030 4.350 0.000 0.000 0.199 266 E C 2.023 178.578 176.600 -0.076 0.000 1.008 266 E CA 2.116 58.576 56.400 0.100 0.000 0.810 266 E CB -0.653 29.130 29.700 0.138 0.000 0.739 266 E HN 0.386 nan 8.360 nan 0.000 0.456 267 K N 0.663 121.006 120.400 -0.094 0.000 2.459 267 K HA -0.036 4.285 4.320 0.000 0.000 0.193 267 K C 1.670 178.158 176.600 -0.187 0.000 1.030 267 K CA 0.421 56.645 56.287 -0.106 0.000 1.026 267 K CB 0.265 32.730 32.500 -0.058 0.000 0.809 267 K HN 0.078 nan 8.250 nan 0.000 0.504 268 L N -0.024 120.999 121.223 -0.333 0.000 2.653 268 L HA 0.132 4.473 4.340 0.000 0.000 0.230 268 L C 0.316 176.883 176.870 -0.505 0.000 1.055 268 L CA -0.447 54.159 54.840 -0.389 0.000 0.880 268 L CB 0.075 41.894 42.059 -0.401 0.000 1.195 268 L HN 0.116 nan 8.230 nan 0.000 0.492 269 D N 1.493 121.455 120.400 -0.729 0.000 2.982 269 D HA -0.220 4.420 4.640 0.000 0.000 0.222 269 D C 0.716 176.814 176.300 -0.337 0.000 1.124 269 D CA 0.655 54.308 54.000 -0.579 0.000 0.810 269 D CB 0.490 41.144 40.800 -0.243 0.000 1.152 269 D HN 0.172 nan 8.370 nan 0.000 0.538 270 N N 2.515 120.959 118.700 -0.427 0.000 2.422 270 N HA -0.024 4.716 4.740 0.000 0.000 0.181 270 N C 0.432 175.564 175.510 -0.630 0.000 1.080 270 N CA 0.347 53.049 53.050 -0.580 0.000 0.893 270 N CB 0.099 38.090 38.487 -0.827 0.000 0.973 270 N HN 0.251 nan 8.380 nan 0.000 0.456 271 F N -0.235 119.684 119.950 -0.051 0.000 2.683 271 F HA 0.384 4.911 4.527 -0.000 0.000 0.306 271 F C 0.174 175.974 175.800 -0.001 0.000 1.102 271 F CA -0.927 57.050 58.000 -0.037 0.000 1.244 271 F CB -0.015 38.953 39.000 -0.054 0.000 1.029 271 F HN -0.013 nan 8.300 nan 0.000 0.545 272 I N 2.228 122.865 120.570 0.112 0.000 2.683 272 I HA 0.017 4.187 4.170 0.000 0.000 0.286 272 I C 0.701 176.860 176.117 0.070 0.000 1.175 272 I CA -0.099 61.263 61.300 0.103 0.000 1.429 272 I CB -0.434 37.624 38.000 0.097 0.000 1.371 272 I HN 0.353 nan 8.210 nan 0.000 0.569 273 N N 3.894 122.633 118.700 0.066 0.000 2.753 273 N HA -0.232 4.509 4.740 0.000 0.000 0.251 273 N C -0.421 175.117 175.510 0.046 0.000 1.097 273 N CA 0.937 54.015 53.050 0.046 0.000 0.786 273 N CB -1.075 37.432 38.487 0.033 0.000 1.137 273 N HN 0.672 nan 8.380 nan 0.000 0.566 274 R N -0.052 120.488 120.500 0.067 0.000 2.832 274 R HA 0.575 4.915 4.340 0.000 0.000 0.271 274 R C -2.439 173.873 176.300 0.019 0.000 0.996 274 R CA -1.736 54.402 56.100 0.063 0.000 0.977 274 R CB 1.228 31.604 30.300 0.128 0.000 1.168 274 R HN -0.097 nan 8.270 nan 0.000 0.482 275 P HA 0.115 nan 4.420 nan 0.000 0.275 275 P C -1.037 176.151 177.300 -0.187 0.000 1.228 275 P CA -0.309 62.735 63.100 -0.093 0.000 0.786 275 P CB 0.986 32.635 31.700 -0.085 0.000 0.927 276 V N -0.820 118.928 119.914 -0.278 0.000 3.023 276 V HA 0.507 4.627 4.120 0.000 0.000 0.294 276 V C -0.986 174.795 176.094 -0.523 0.000 1.324 276 V CA -1.184 60.883 62.300 -0.388 0.000 0.979 276 V CB 1.797 33.410 31.823 -0.349 0.000 1.093 276 V HN 0.302 nan 8.190 nan 0.000 0.434 277 K N 3.536 123.574 120.400 -0.603 0.000 2.098 277 K HA 0.876 5.197 4.320 0.000 0.000 0.257 277 K C -0.538 175.939 176.600 -0.204 0.000 0.999 277 K CA -0.377 55.550 56.287 -0.601 0.000 0.924 277 K CB 1.668 33.895 32.500 -0.455 0.000 1.028 277 K HN 0.923 nan 8.250 nan 0.000 0.466 278 L N 0.329 121.543 121.223 -0.015 0.000 2.415 278 L HA 0.658 4.998 4.340 0.000 0.000 0.256 278 L C -1.728 175.103 176.870 -0.065 0.000 1.010 278 L CA -0.685 54.090 54.840 -0.109 0.000 0.826 278 L CB 1.761 43.659 42.059 -0.269 0.000 1.405 278 L HN 0.533 nan 8.230 nan 0.000 0.410 279 I N 3.457 124.001 120.570 -0.043 0.000 2.534 279 I HA 0.318 4.488 4.170 0.000 0.000 0.286 279 I C -0.579 175.547 176.117 0.015 0.000 1.094 279 I CA -0.433 60.858 61.300 -0.015 0.000 1.055 279 I CB 1.424 39.434 38.000 0.017 0.000 1.225 279 I HN 0.525 nan 8.210 nan 0.000 0.435 280 I N 3.951 124.522 120.570 0.003 0.000 3.004 280 I HA 0.258 4.428 4.170 0.000 0.000 0.287 280 I C 1.956 178.099 176.117 0.043 0.000 1.144 280 I CA 0.345 61.677 61.300 0.054 0.000 1.353 280 I CB 1.301 39.350 38.000 0.081 0.000 1.417 280 I HN 0.851 nan 8.210 nan 0.000 0.602 281 G N 2.996 111.825 108.800 0.048 0.000 2.950 281 G HA2 -0.267 3.694 3.960 0.000 0.000 0.225 281 G HA3 -0.267 3.694 3.960 0.000 0.000 0.225 281 G C 0.737 175.656 174.900 0.032 0.000 1.069 281 G CA 1.453 46.575 45.100 0.037 0.000 0.716 281 G HN 0.776 nan 8.290 nan 0.000 0.644 282 D N -1.447 118.972 120.400 0.031 0.000 3.671 282 D HA 0.151 4.791 4.640 0.000 0.000 0.291 282 D C -0.756 175.555 176.300 0.018 0.000 1.373 282 D CA -0.248 53.766 54.000 0.024 0.000 0.753 282 D CB -0.234 40.580 40.800 0.023 0.000 1.338 282 D HN 0.102 nan 8.370 nan 0.000 0.690 283 K N 0.970 121.376 120.400 0.011 0.000 2.571 283 K HA 0.136 4.456 4.320 0.000 0.000 0.252 283 K C -0.720 175.862 176.600 -0.030 0.000 0.956 283 K CA -0.518 55.765 56.287 -0.007 0.000 0.822 283 K CB 1.965 34.470 32.500 0.008 0.000 1.286 283 K HN -0.005 nan 8.250 nan 0.000 0.439 284 E N 3.970 124.147 120.200 -0.038 0.000 2.261 284 E HA 0.133 4.483 4.350 0.000 0.000 0.308 284 E C 0.073 176.588 176.600 -0.141 0.000 1.400 284 E CA -0.069 56.312 56.400 -0.033 0.000 1.542 284 E CB -0.351 29.314 29.700 -0.059 0.000 1.369 284 E HN 0.380 nan 8.360 nan 0.000 0.493 285 I N 0.005 120.509 120.570 -0.110 0.000 2.612 285 I HA 0.271 4.441 4.170 0.000 0.000 0.295 285 I C 0.307 176.548 176.117 0.207 0.000 1.011 285 I CA -0.312 60.895 61.300 -0.155 0.000 1.326 285 I CB 0.389 38.105 38.000 -0.474 0.000 1.427 285 I HN -0.060 nan 8.210 nan 0.000 0.537 286 F N 1.312 121.168 119.950 -0.155 0.000 2.764 286 F HA 0.918 5.445 4.527 0.000 0.000 0.347 286 F C 0.710 176.467 175.800 -0.072 0.000 1.151 286 F CA -1.233 56.696 58.000 -0.118 0.000 1.021 286 F CB 1.119 40.079 39.000 -0.068 0.000 1.438 286 F HN 0.721 nan 8.300 nan 0.000 0.516 287 G N -0.016 108.885 108.800 0.168 0.000 2.278 287 G HA2 0.174 4.134 3.960 0.000 0.000 0.265 287 G HA3 0.174 4.134 3.960 0.000 0.000 0.265 287 G C -2.050 172.856 174.900 0.010 0.000 1.329 287 G CA -1.016 44.136 45.100 0.087 0.000 1.017 287 G HN 0.501 nan 8.290 nan 0.000 0.472 288 I N 1.105 121.686 120.570 0.018 0.000 2.441 288 I HA 0.516 4.686 4.170 0.000 0.000 0.295 288 I C 0.695 176.815 176.117 0.005 0.000 0.994 288 I CA -0.711 60.591 61.300 0.003 0.000 1.144 288 I CB 1.878 39.887 38.000 0.016 0.000 1.314 288 I HN 0.583 nan 8.210 nan 0.000 0.445 289 S N 5.342 121.044 115.700 0.003 0.000 2.565 289 S HA 0.335 4.805 4.470 0.000 0.000 0.274 289 S C 0.590 175.212 174.600 0.036 0.000 1.309 289 S CA -0.350 57.857 58.200 0.012 0.000 1.043 289 S CB 0.664 63.887 63.200 0.040 0.000 0.939 289 S HN 0.582 nan 8.310 nan 0.000 0.504 290 R N 2.424 122.941 120.500 0.029 0.000 2.549 290 R HA 0.291 4.631 4.340 0.000 0.000 0.344 290 R C 1.155 177.490 176.300 0.058 0.000 0.979 290 R CA 0.527 56.650 56.100 0.039 0.000 1.140 290 R CB 0.024 30.338 30.300 0.024 0.000 1.377 290 R HN 1.010 nan 8.270 nan 0.000 0.541 291 G N 1.772 110.619 108.800 0.078 0.000 2.475 291 G HA2 -0.251 3.710 3.960 0.000 0.000 0.223 291 G HA3 -0.251 3.710 3.960 0.000 0.000 0.223 291 G C -0.546 174.344 174.900 -0.017 0.000 1.201 291 G CA -0.211 44.977 45.100 0.146 0.000 0.962 291 G HN 0.199 nan 8.290 nan 0.000 0.586 292 I N -1.957 118.590 120.570 -0.038 0.000 3.042 292 I HA 0.803 4.973 4.170 0.000 0.000 0.310 292 I C -0.153 175.924 176.117 -0.066 0.000 1.117 292 I CA -1.074 60.135 61.300 -0.152 0.000 1.003 292 I CB 1.943 39.734 38.000 -0.348 0.000 1.228 292 I HN 0.660 nan 8.210 nan 0.000 0.443 293 D N 1.463 121.821 120.400 -0.070 0.000 2.414 293 D HA 0.194 4.834 4.640 0.000 0.000 0.259 293 D C 0.424 176.718 176.300 -0.010 0.000 1.269 293 D CA -0.011 53.970 54.000 -0.031 0.000 1.028 293 D CB 1.077 41.859 40.800 -0.029 0.000 1.093 293 D HN 0.558 nan 8.370 nan 0.000 0.545 294 K N -0.516 119.888 120.400 0.006 0.000 2.404 294 K HA 0.159 4.479 4.320 0.000 0.000 0.194 294 K C 0.794 177.413 176.600 0.031 0.000 1.023 294 K CA 0.493 56.795 56.287 0.026 0.000 1.094 294 K CB 0.223 32.737 32.500 0.023 0.000 0.841 294 K HN 0.314 nan 8.250 nan 0.000 0.523 295 Q N -0.772 119.042 119.800 0.023 0.000 2.219 295 Q HA 0.201 4.541 4.340 0.000 0.000 0.209 295 Q C -0.072 175.957 176.000 0.049 0.000 0.854 295 Q CA 0.180 56.005 55.803 0.036 0.000 0.960 295 Q CB 1.047 29.799 28.738 0.023 0.000 1.116 295 Q HN 0.296 nan 8.270 nan 0.000 0.500 296 G N 1.868 110.681 108.800 0.022 0.000 2.354 296 G HA2 -0.157 3.803 3.960 0.000 0.000 0.278 296 G HA3 -0.157 3.803 3.960 0.000 0.000 0.278 296 G C -0.220 174.731 174.900 0.085 0.000 0.953 296 G CA 0.370 45.459 45.100 -0.019 0.000 1.346 296 G HN 0.422 nan 8.290 nan 0.000 0.467 297 A N 1.274 124.117 122.820 0.038 0.000 2.356 297 A HA 0.871 5.191 4.320 0.000 0.000 0.323 297 A C 0.149 177.602 177.584 -0.218 0.000 1.119 297 A CA -0.728 51.369 52.037 0.100 0.000 0.790 297 A CB 1.530 20.580 19.000 0.083 0.000 1.273 297 A HN 1.734 nan 8.150 nan 0.000 0.452 298 L N 1.666 122.497 121.223 -0.653 0.000 2.462 298 L HA 0.302 4.642 4.340 0.000 0.000 0.272 298 L C -0.621 176.085 176.870 -0.273 0.000 1.166 298 L CA 0.434 54.701 54.840 -0.955 0.000 0.880 298 L CB -0.043 41.123 42.059 -1.489 0.000 1.142 298 L HN 0.509 nan 8.230 nan 0.000 0.473 299 L N 6.961 128.070 121.223 -0.189 0.000 2.272 299 L HA 0.303 4.643 4.340 0.000 0.000 0.284 299 L C -0.627 176.260 176.870 0.029 0.000 1.045 299 L CA -0.658 54.164 54.840 -0.031 0.000 0.842 299 L CB 0.944 42.981 42.059 -0.037 0.000 1.224 299 L HN 0.496 nan 8.230 nan 0.000 0.430 300 L N 3.371 124.707 121.223 0.188 0.000 2.289 300 L HA 0.249 4.589 4.340 0.000 0.000 0.285 300 L C 0.405 177.368 176.870 0.155 0.000 1.049 300 L CA -0.046 54.893 54.840 0.164 0.000 0.804 300 L CB 1.620 43.782 42.059 0.172 0.000 1.195 300 L HN 0.490 nan 8.230 nan 0.000 0.428 301 E N 4.671 124.922 120.200 0.085 0.000 1.996 301 E HA 0.219 4.570 4.350 0.000 0.000 0.280 301 E C -1.157 175.491 176.600 0.080 0.000 1.092 301 E CA -0.461 55.978 56.400 0.064 0.000 0.862 301 E CB 0.424 30.148 29.700 0.040 0.000 1.066 301 E HN 0.524 nan 8.360 nan 0.000 0.396 302 Q N 3.637 123.491 119.800 0.091 0.000 2.333 302 Q HA 0.268 4.608 4.340 0.000 0.000 0.268 302 Q C -0.838 175.201 176.000 0.066 0.000 1.007 302 Q CA -0.970 54.892 55.803 0.098 0.000 0.810 302 Q CB 1.113 29.941 28.738 0.151 0.000 1.264 302 Q HN 0.478 nan 8.270 nan 0.000 0.452 303 D N 2.349 122.783 120.400 0.058 0.000 2.916 303 D HA -0.203 4.438 4.640 0.000 0.000 0.211 303 D C 1.136 177.454 176.300 0.030 0.000 1.260 303 D CA 2.280 56.304 54.000 0.041 0.000 0.711 303 D CB -0.915 39.908 40.800 0.037 0.000 0.915 303 D HN 1.099 nan 8.370 nan 0.000 0.391 304 G N -0.217 108.599 108.800 0.026 0.000 2.328 304 G HA2 -0.349 3.611 3.960 0.000 0.000 0.256 304 G HA3 -0.349 3.611 3.960 0.000 0.000 0.256 304 G C 0.457 175.366 174.900 0.014 0.000 1.014 304 G CA 0.470 45.580 45.100 0.018 0.000 0.620 304 G HN 0.616 nan 8.290 nan 0.000 0.530 305 I N 0.161 120.742 120.570 0.018 0.000 2.498 305 I HA 0.750 4.921 4.170 0.000 0.000 0.301 305 I C -0.127 176.000 176.117 0.017 0.000 0.984 305 I CA -1.384 59.921 61.300 0.008 0.000 1.204 305 I CB 1.664 39.664 38.000 0.000 0.000 1.362 305 I HN -0.064 nan 8.210 nan 0.000 0.471 306 I N 5.096 125.663 120.570 -0.004 0.000 2.410 306 I HA 0.428 4.599 4.170 0.000 0.000 0.286 306 I C -0.181 175.905 176.117 -0.052 0.000 1.009 306 I CA -0.258 61.040 61.300 -0.003 0.000 1.111 306 I CB 1.234 39.233 38.000 -0.001 0.000 1.262 306 I HN 0.526 nan 8.210 nan 0.000 0.443 307 K N 7.316 127.671 120.400 -0.076 0.000 2.295 307 K HA 0.732 5.052 4.320 0.000 0.000 0.239 307 K C -2.949 173.444 176.600 -0.345 0.000 0.991 307 K CA -1.909 54.223 56.287 -0.258 0.000 0.845 307 K CB 2.659 34.892 32.500 -0.443 0.000 1.197 307 K HN 0.086 nan 8.250 nan 0.000 0.441 308 P HA 0.375 nan 4.420 nan 0.000 0.304 308 P C -1.644 175.315 177.300 -0.568 0.000 1.365 308 P CA -0.475 62.392 63.100 -0.389 0.000 0.935 308 P CB 0.633 32.209 31.700 -0.207 0.000 1.091 309 W N 2.893 124.124 121.300 -0.114 0.000 2.739 309 W HA 0.530 5.190 4.660 0.001 0.000 0.331 309 W C -0.365 176.202 176.519 0.080 0.000 1.049 309 W CA -0.568 56.745 57.345 -0.052 0.000 1.234 309 W CB 1.423 30.808 29.460 -0.125 0.000 1.404 309 W HN 0.008 nan 8.180 nan 0.000 0.477 310 M N 3.420 123.254 119.600 0.390 0.000 2.061 310 M HA 0.414 4.895 4.480 0.000 0.000 0.346 310 M C 0.542 177.068 176.300 0.376 0.000 1.112 310 M CA -0.253 55.259 55.300 0.354 0.000 1.021 310 M CB 0.404 33.113 32.600 0.183 0.000 1.530 310 M HN 0.717 nan 8.290 nan 0.000 0.437 311 G N 2.809 111.829 108.800 0.367 0.000 2.967 311 G HA2 0.163 4.123 3.960 0.000 0.000 0.684 311 G HA3 0.163 4.123 3.960 0.000 0.000 0.684 311 G C -0.067 175.007 174.900 0.290 0.000 1.596 311 G CA -0.094 45.057 45.100 0.086 0.000 1.102 311 G HN 1.373 nan 8.290 nan 0.000 0.596 312 G N -0.081 108.786 108.800 0.111 0.000 2.361 312 G HA2 0.560 4.521 3.960 0.000 0.000 0.331 312 G HA3 0.560 4.521 3.960 0.000 0.000 0.331 312 G C -1.077 173.919 174.900 0.160 0.000 1.324 312 G CA 0.277 45.482 45.100 0.175 0.000 0.984 312 G HN 1.256 nan 8.290 nan 0.000 0.586 313 E N -0.179 120.097 120.200 0.127 0.000 2.343 313 E HA 0.496 4.846 4.350 0.000 0.000 0.260 313 E C 0.853 177.493 176.600 0.066 0.000 0.908 313 E CA -0.614 55.852 56.400 0.111 0.000 0.814 313 E CB 1.127 30.856 29.700 0.048 0.000 1.302 313 E HN 0.766 nan 8.360 nan 0.000 0.408 314 I N 0.631 121.252 120.570 0.085 0.000 2.926 314 I HA 0.608 4.778 4.170 0.000 0.000 0.198 314 I C 0.018 176.032 176.117 -0.171 0.000 1.339 314 I CA -0.343 60.912 61.300 -0.075 0.000 0.659 314 I CB 0.403 38.333 38.000 -0.117 0.000 1.805 314 I HN 0.462 nan 8.210 nan 0.000 0.995 315 S N -0.636 114.829 115.700 -0.392 0.000 2.866 315 S HA 0.166 4.636 4.470 0.000 0.000 0.267 315 S C -0.825 173.379 174.600 -0.661 0.000 0.760 315 S CA -0.968 56.870 58.200 -0.603 0.000 0.946 315 S CB -0.566 62.469 63.200 -0.276 0.000 1.191 315 S HN 1.227 nan 8.310 nan 0.000 0.521 316 L N 1.791 122.498 121.223 -0.860 0.000 2.715 316 L HA 0.248 4.588 4.340 0.000 0.000 0.317 316 L C 0.858 177.552 176.870 -0.292 0.000 1.263 316 L CA 1.689 56.259 54.840 -0.450 0.000 0.860 316 L CB -0.170 41.837 42.059 -0.087 0.000 1.103 316 L HN 0.966 nan 8.230 nan 0.000 0.522 317 R N 0.000 120.364 120.500 -0.226 0.000 2.786 317 R HA 0.000 4.340 4.340 0.000 0.000 0.208 317 R CA 0.000 55.957 56.100 -0.238 0.000 0.921 317 R CB 0.000 30.088 30.300 -0.354 0.000 0.687 317 R HN 0.000 nan 8.270 nan 0.000 0.535