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_A 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 0.000 175.535 175.510 0.042 0.000 1.280 4 N CA 0.000 53.105 53.050 0.091 0.000 0.885 4 N CB 0.000 38.596 38.487 0.181 0.000 1.341 5 T N -0.403 114.134 114.554 -0.028 0.000 2.443 5 T HA -0.164 4.186 4.350 0.000 0.000 0.248 5 T C 1.974 176.602 174.700 -0.121 0.000 1.247 5 T CA 1.829 63.895 62.100 -0.056 0.000 1.261 5 T CB -0.949 67.876 68.868 -0.072 0.000 0.867 5 T HN -0.077 nan 8.240 nan 0.000 0.394 6 V N 3.399 123.163 119.914 -0.249 0.000 2.285 6 V HA -0.252 3.868 4.120 0.000 0.000 0.260 6 V C -0.106 175.799 176.094 -0.315 0.000 1.089 6 V CA 2.580 64.666 62.300 -0.355 0.000 1.082 6 V CB -2.389 28.969 31.823 -0.775 0.000 0.681 6 V HN 0.435 nan 8.190 nan 0.000 0.452 7 P HA -0.171 nan 4.420 nan 0.000 0.213 7 P C 1.982 179.192 177.300 -0.149 0.000 1.170 7 P CA 1.566 64.500 63.100 -0.278 0.000 0.902 7 P CB -0.202 31.307 31.700 -0.317 0.000 0.789 8 L N -1.104 120.101 121.223 -0.030 0.000 2.189 8 L HA -0.208 4.133 4.340 0.000 0.000 0.214 8 L C 2.467 179.331 176.870 -0.010 0.000 1.097 8 L CA 1.611 56.472 54.840 0.035 0.000 0.764 8 L CB -0.738 41.378 42.059 0.096 0.000 0.900 8 L HN -0.010 nan 8.230 nan 0.000 0.436 9 K N -0.225 120.139 120.400 -0.060 0.000 2.076 9 K HA -0.052 4.268 4.320 0.000 0.000 0.204 9 K C 2.101 178.652 176.600 -0.082 0.000 1.051 9 K CA 0.884 57.136 56.287 -0.058 0.000 0.949 9 K CB -0.162 32.299 32.500 -0.066 0.000 0.726 9 K HN 0.238 nan 8.250 nan 0.000 0.443 10 L N 1.030 122.177 121.223 -0.125 0.000 1.933 10 L HA -0.259 4.081 4.340 0.000 0.000 0.220 10 L C 2.475 179.248 176.870 -0.162 0.000 1.078 10 L CA 0.861 55.605 54.840 -0.161 0.000 0.773 10 L CB -0.604 41.330 42.059 -0.209 0.000 0.890 10 L HN 0.145 nan 8.230 nan 0.000 0.434 11 I N 0.518 120.990 120.570 -0.163 0.000 2.227 11 I HA -0.363 3.807 4.170 0.000 0.000 0.250 11 I C 2.491 178.575 176.117 -0.056 0.000 1.087 11 I CA 1.807 63.030 61.300 -0.128 0.000 1.352 11 I CB -0.943 36.960 38.000 -0.162 0.000 1.043 11 I HN 0.289 nan 8.210 nan 0.000 0.425 12 A N -0.280 122.517 122.820 -0.037 0.000 2.019 12 A HA -0.121 4.199 4.320 0.000 0.000 0.219 12 A C 2.072 179.635 177.584 -0.035 0.000 1.164 12 A CA 1.942 53.976 52.037 -0.004 0.000 0.644 12 A CB -0.720 18.284 19.000 0.007 0.000 0.805 12 A HN 0.580 nan 8.150 nan 0.000 0.449 13 L N -2.310 118.854 121.223 -0.098 0.000 2.515 13 L HA 0.276 4.617 4.340 0.000 0.000 0.223 13 L C 1.803 178.477 176.870 -0.327 0.000 1.079 13 L CA 0.300 55.051 54.840 -0.149 0.000 0.857 13 L CB -0.442 41.519 42.059 -0.164 0.000 1.050 13 L HN 0.137 nan 8.230 nan 0.000 0.476 14 L N 0.718 121.747 121.223 -0.323 0.000 2.395 14 L HA 0.068 4.408 4.340 0.000 0.000 0.218 14 L C 2.841 179.640 176.870 -0.118 0.000 1.130 14 L CA 0.609 55.233 54.840 -0.360 0.000 0.826 14 L CB -0.745 41.169 42.059 -0.242 0.000 0.941 14 L HN 0.339 nan 8.230 nan 0.000 0.451 15 A N 1.898 124.683 122.820 -0.058 0.000 2.054 15 A HA -0.280 4.040 4.320 0.000 0.000 0.223 15 A C 2.047 179.660 177.584 0.048 0.000 1.169 15 A CA 2.243 54.291 52.037 0.018 0.000 0.655 15 A CB -0.890 18.130 19.000 0.033 0.000 0.812 15 A HN 0.752 nan 8.150 nan 0.000 0.462 16 N N -1.276 117.467 118.700 0.070 0.000 2.381 16 N HA 0.045 4.785 4.740 0.000 0.000 0.182 16 N C 1.296 176.874 175.510 0.113 0.000 1.025 16 N CA 1.395 54.510 53.050 0.107 0.000 0.888 16 N CB -0.378 38.204 38.487 0.158 0.000 0.965 16 N HN 0.961 nan 8.380 nan 0.000 0.438 17 G N 0.581 109.454 108.800 0.122 0.000 2.175 17 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 17 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 17 G C -0.187 174.806 174.900 0.154 0.000 0.982 17 G CA 0.350 45.517 45.100 0.112 0.000 0.641 17 G HN 0.551 nan 8.290 nan 0.000 0.527 18 E N -0.795 119.547 120.200 0.237 0.000 2.322 18 E HA 0.669 5.020 4.350 0.000 0.000 0.257 18 E C -0.246 176.569 176.600 0.358 0.000 1.155 18 E CA -1.001 55.544 56.400 0.241 0.000 0.936 18 E CB 0.924 30.692 29.700 0.113 0.000 1.130 18 E HN 0.135 nan 8.360 nan 0.000 0.465 19 F N 0.894 120.895 119.950 0.085 0.000 2.399 19 F HA 0.203 4.731 4.527 0.000 0.000 0.342 19 F C -0.226 175.511 175.800 -0.106 0.000 1.106 19 F CA 0.194 58.267 58.000 0.122 0.000 1.196 19 F CB 0.525 39.551 39.000 0.045 0.000 1.163 19 F HN 0.373 nan 8.300 nan 0.000 0.547 20 H N 1.094 120.081 119.070 -0.139 0.000 2.877 20 H HA 0.301 4.857 4.556 0.000 0.000 0.347 20 H C -0.642 174.655 175.328 -0.052 0.000 1.042 20 H CA -1.119 54.933 56.048 0.006 0.000 1.276 20 H CB 1.384 31.152 29.762 0.009 0.000 1.681 20 H HN 0.455 nan 8.280 nan 0.000 0.521 21 S N 0.801 116.627 115.700 0.210 0.000 2.601 21 S HA 0.284 4.754 4.470 0.000 0.000 0.271 21 S C 1.599 176.300 174.600 0.168 0.000 1.305 21 S CA -0.248 58.065 58.200 0.187 0.000 1.022 21 S CB 1.467 64.788 63.200 0.201 0.000 0.940 21 S HN 0.865 nan 8.310 nan 0.000 0.525 22 G N 0.908 109.803 108.800 0.159 0.000 2.535 22 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 22 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 22 G C 1.171 176.151 174.900 0.133 0.000 1.122 22 G CA 0.390 45.631 45.100 0.236 0.000 0.769 22 G HN 0.839 nan 8.290 nan 0.000 0.549 23 E N 0.905 121.170 120.200 0.109 0.000 2.008 23 E HA -0.197 4.153 4.350 0.000 0.000 0.191 23 E C 2.403 179.051 176.600 0.080 0.000 0.986 23 E CA 1.203 57.651 56.400 0.081 0.000 0.807 23 E CB -0.807 28.937 29.700 0.073 0.000 0.766 23 E HN 0.662 nan 8.360 nan 0.000 0.450 24 Q N 1.800 121.658 119.800 0.096 0.000 2.030 24 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 24 Q C 2.521 178.575 176.000 0.091 0.000 0.986 24 Q CA 1.510 57.367 55.803 0.090 0.000 0.843 24 Q CB -0.525 28.272 28.738 0.098 0.000 0.904 24 Q HN 0.268 nan 8.270 nan 0.000 0.420 25 L N 0.755 122.045 121.223 0.111 0.000 2.021 25 L HA -0.183 4.157 4.340 0.000 0.000 0.215 25 L C 2.652 179.551 176.870 0.048 0.000 1.074 25 L CA 1.487 56.373 54.840 0.077 0.000 0.760 25 L CB -1.039 41.059 42.059 0.065 0.000 0.889 25 L HN 0.499 nan 8.230 nan 0.000 0.433 26 G N -0.062 108.770 108.800 0.054 0.000 2.448 26 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 26 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 26 G C 1.463 176.383 174.900 0.033 0.000 1.135 26 G CA 0.751 45.874 45.100 0.038 0.000 0.784 26 G HN 0.644 nan 8.290 nan 0.000 0.543 27 E N 0.197 120.420 120.200 0.038 0.000 2.046 27 E HA -0.095 4.255 4.350 0.000 0.000 0.190 27 E C 2.228 178.846 176.600 0.029 0.000 0.982 27 E CA 1.541 57.960 56.400 0.032 0.000 0.800 27 E CB -0.893 28.827 29.700 0.033 0.000 0.756 27 E HN 0.201 nan 8.360 nan 0.000 0.449 28 T N 1.602 116.176 114.554 0.034 0.000 2.665 28 T HA -0.126 4.224 4.350 0.000 0.000 0.268 28 T C 1.636 176.349 174.700 0.021 0.000 1.035 28 T CA 1.143 63.261 62.100 0.031 0.000 1.151 28 T CB -0.135 68.756 68.868 0.040 0.000 0.862 28 T HN 0.075 nan 8.240 nan 0.000 0.438 29 L N 0.611 121.846 121.223 0.019 0.000 2.478 29 L HA 0.244 4.584 4.340 0.000 0.000 0.223 29 L C 1.859 178.738 176.870 0.013 0.000 1.140 29 L CA 1.020 55.866 54.840 0.010 0.000 0.842 29 L CB -1.610 40.453 42.059 0.006 0.000 0.953 29 L HN 0.597 nan 8.230 nan 0.000 0.452 30 G N 1.168 109.978 108.800 0.018 0.000 2.295 30 G HA2 -0.303 3.658 3.960 0.000 0.000 0.287 30 G HA3 -0.303 3.658 3.960 0.000 0.000 0.287 30 G C 0.142 175.053 174.900 0.018 0.000 1.055 30 G CA 0.922 46.032 45.100 0.017 0.000 0.922 30 G HN 0.456 nan 8.290 nan 0.000 0.503 31 M N -1.306 118.307 119.600 0.021 0.000 2.622 31 M HA 0.706 5.186 4.480 0.000 0.000 0.276 31 M C 0.387 176.698 176.300 0.018 0.000 1.265 31 M CA -0.563 54.750 55.300 0.021 0.000 0.850 31 M CB 1.407 34.026 32.600 0.031 0.000 1.720 31 M HN 0.678 nan 8.290 nan 0.000 0.465 32 S N 0.220 115.926 115.700 0.010 0.000 2.584 32 S HA 0.304 4.774 4.470 0.000 0.000 0.270 32 S C 0.679 175.284 174.600 0.008 0.000 1.346 32 S CA -0.515 57.689 58.200 0.007 0.000 1.018 32 S CB 0.781 63.978 63.200 -0.003 0.000 0.899 32 S HN 0.867 nan 8.310 nan 0.000 0.542 33 R N 1.454 121.966 120.500 0.020 0.000 2.152 33 R HA -0.064 4.276 4.340 0.000 0.000 0.232 33 R C 2.464 178.775 176.300 0.018 0.000 1.117 33 R CA 1.195 57.320 56.100 0.042 0.000 0.981 33 R CB -1.072 29.259 30.300 0.053 0.000 0.870 33 R HN 0.789 nan 8.270 nan 0.000 0.451 34 A N 1.992 124.809 122.820 -0.006 0.000 1.858 34 A HA -0.099 4.221 4.320 0.000 0.000 0.216 34 A C 2.497 180.035 177.584 -0.077 0.000 1.190 34 A CA 1.687 53.705 52.037 -0.032 0.000 0.617 34 A CB -0.712 18.271 19.000 -0.028 0.000 0.827 34 A HN 0.371 nan 8.150 nan 0.000 0.443 35 A N -0.201 122.572 122.820 -0.078 0.000 1.877 35 A HA -0.109 4.211 4.320 0.000 0.000 0.216 35 A C 2.067 179.517 177.584 -0.224 0.000 1.186 35 A CA 1.627 53.578 52.037 -0.145 0.000 0.620 35 A CB -0.737 18.224 19.000 -0.065 0.000 0.822 35 A HN 0.464 nan 8.150 nan 0.000 0.443 36 I N 0.268 120.772 120.570 -0.110 0.000 2.300 36 I HA -0.308 3.862 4.170 0.000 0.000 0.252 36 I C 2.249 178.222 176.117 -0.240 0.000 1.119 36 I CA 1.611 62.832 61.300 -0.132 0.000 1.384 36 I CB -0.345 37.609 38.000 -0.077 0.000 1.062 36 I HN 0.360 nan 8.210 nan 0.000 0.426 37 N N 0.510 119.107 118.700 -0.171 0.000 2.270 37 N HA -0.165 4.575 4.740 0.000 0.000 0.181 37 N C 1.744 177.114 175.510 -0.233 0.000 1.016 37 N CA 1.116 54.067 53.050 -0.165 0.000 0.870 37 N CB 0.012 38.479 38.487 -0.034 0.000 0.979 37 N HN 0.119 nan 8.380 nan 0.000 0.431 38 K N -0.321 119.897 120.400 -0.303 0.000 2.057 38 K HA -0.082 4.238 4.320 0.000 0.000 0.207 38 K C 1.791 178.171 176.600 -0.366 0.000 1.049 38 K CA 1.198 57.275 56.287 -0.351 0.000 0.931 38 K CB -0.170 32.077 32.500 -0.422 0.000 0.714 38 K HN 0.319 nan 8.250 nan 0.000 0.440 39 H N 0.263 119.198 119.070 -0.224 0.000 2.353 39 H HA -0.103 4.453 4.556 0.000 0.000 0.300 39 H C 1.984 177.090 175.328 -0.369 0.000 1.090 39 H CA 1.361 57.239 56.048 -0.283 0.000 1.327 39 H CB -0.280 29.334 29.762 -0.247 0.000 1.383 39 H HN 0.125 nan 8.280 nan 0.000 0.508 40 I N 1.614 122.015 120.570 -0.283 0.000 2.185 40 I HA -0.342 3.828 4.170 0.000 0.000 0.246 40 I C 2.321 178.255 176.117 -0.305 0.000 1.088 40 I CA 1.533 62.617 61.300 -0.359 0.000 1.347 40 I CB -0.976 36.749 38.000 -0.458 0.000 1.041 40 I HN 0.387 nan 8.210 nan 0.000 0.415 41 Q N 0.246 119.889 119.800 -0.262 0.000 2.020 41 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 41 Q C 2.016 177.816 176.000 -0.333 0.000 0.982 41 Q CA 2.191 57.852 55.803 -0.237 0.000 0.838 41 Q CB -1.212 27.421 28.738 -0.176 0.000 0.899 41 Q HN 0.362 nan 8.270 nan 0.000 0.423 42 T N 1.794 116.115 114.554 -0.390 0.000 2.714 42 T HA -0.199 4.151 4.350 0.000 0.000 0.268 42 T C 1.736 175.776 174.700 -1.100 0.000 1.036 42 T CA 1.424 63.143 62.100 -0.635 0.000 1.148 42 T CB -0.305 68.233 68.868 -0.549 0.000 0.856 42 T HN 0.175 nan 8.240 nan 0.000 0.462 43 L N 0.111 120.830 121.223 -0.840 0.000 2.005 43 L HA -0.048 4.292 4.340 0.000 0.000 0.207 43 L C 2.930 179.502 176.870 -0.496 0.000 1.072 43 L CA 1.458 55.840 54.840 -0.764 0.000 0.744 43 L CB -0.454 41.305 42.059 -0.500 0.000 0.895 43 L HN 0.174 nan 8.230 nan 0.000 0.433 44 R N 0.103 120.399 120.500 -0.339 0.000 2.170 44 R HA -0.190 4.150 4.340 0.000 0.000 0.242 44 R C 1.641 177.845 176.300 -0.160 0.000 1.145 44 R CA 1.571 57.560 56.100 -0.186 0.000 0.984 44 R CB -0.337 29.883 30.300 -0.132 0.000 0.869 44 R HN 0.439 nan 8.270 nan 0.000 0.455 45 D N -0.952 119.283 120.400 -0.275 0.000 2.269 45 D HA -0.135 4.505 4.640 0.000 0.000 0.208 45 D C 0.689 176.978 176.300 -0.017 0.000 0.963 45 D CA 0.756 54.659 54.000 -0.162 0.000 0.864 45 D CB -0.059 40.624 40.800 -0.194 0.000 0.936 45 D HN 0.295 nan 8.370 nan 0.000 0.505 46 W N 0.756 121.873 121.300 -0.305 0.000 3.364 46 W HA 0.455 5.115 4.660 0.000 0.000 0.397 46 W C 1.328 177.686 176.519 -0.269 0.000 1.107 46 W CA -0.166 56.819 57.345 -0.600 0.000 1.892 46 W CB -0.652 28.164 29.460 -1.074 0.000 1.027 46 W HN 0.085 nan 8.180 nan 0.000 0.761 47 G N -0.202 108.668 108.800 0.117 0.000 2.179 47 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 47 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 47 G C 0.088 175.056 174.900 0.113 0.000 0.977 47 G CA 0.154 45.342 45.100 0.146 0.000 0.641 47 G HN 0.034 nan 8.290 nan 0.000 0.533 48 V N 0.767 120.710 119.914 0.049 0.000 2.479 48 V HA 0.376 4.496 4.120 0.000 0.000 0.281 48 V C 0.474 176.574 176.094 0.010 0.000 1.031 48 V CA 0.223 62.535 62.300 0.019 0.000 1.038 48 V CB 1.397 33.167 31.823 -0.088 0.000 0.981 48 V HN 0.363 nan 8.190 nan 0.000 0.478 49 D N 4.403 124.834 120.400 0.052 0.000 2.411 49 D HA 0.392 5.032 4.640 0.000 0.000 0.225 49 D C -0.419 175.926 176.300 0.075 0.000 1.156 49 D CA -0.152 53.886 54.000 0.063 0.000 0.874 49 D CB 1.029 41.882 40.800 0.089 0.000 1.034 49 D HN 0.371 nan 8.370 nan 0.000 0.502 50 V N 4.808 124.752 119.914 0.050 0.000 2.465 50 V HA 0.274 4.394 4.120 0.000 0.000 0.279 50 V C -0.189 175.988 176.094 0.139 0.000 1.045 50 V CA -0.749 61.594 62.300 0.070 0.000 0.938 50 V CB 0.973 32.784 31.823 -0.021 0.000 0.986 50 V HN 0.435 nan 8.190 nan 0.000 0.467 51 F N 4.436 124.415 119.950 0.047 0.000 2.388 51 F HA 0.614 5.141 4.527 0.000 0.000 0.358 51 F C 0.231 176.066 175.800 0.057 0.000 1.122 51 F CA 0.006 58.038 58.000 0.054 0.000 1.056 51 F CB 1.121 40.158 39.000 0.061 0.000 1.155 51 F HN 0.471 nan 8.300 nan 0.000 0.461 52 T N 5.191 119.299 114.554 -0.743 0.000 2.929 52 T HA 0.526 4.876 4.350 0.000 0.000 0.284 52 T C -0.524 173.707 174.700 -0.782 0.000 1.014 52 T CA -0.522 61.216 62.100 -0.603 0.000 1.051 52 T CB 1.793 70.534 68.868 -0.212 0.000 1.028 52 T HN 0.421 nan 8.240 nan 0.000 0.485 53 V N 4.945 124.540 119.914 -0.531 0.000 2.502 53 V HA 0.223 4.343 4.120 0.000 0.000 0.261 53 V C -1.820 174.154 176.094 -0.201 0.000 0.996 53 V CA -1.334 60.803 62.300 -0.273 0.000 1.095 53 V CB 0.224 32.048 31.823 0.001 0.000 1.325 53 V HN 0.730 nan 8.190 nan 0.000 0.574 54 P HA -0.312 nan 4.420 nan 0.000 0.279 54 P C 1.335 178.556 177.300 -0.131 0.000 0.821 54 P CA 2.473 65.490 63.100 -0.139 0.000 0.980 54 P CB -0.609 31.037 31.700 -0.091 0.000 0.914 55 G N -2.152 106.598 108.800 -0.083 0.000 3.189 55 G HA2 -0.006 3.954 3.960 0.000 0.000 0.225 55 G HA3 -0.006 3.954 3.960 0.000 0.000 0.225 55 G C 1.099 175.969 174.900 -0.050 0.000 1.159 55 G CA 0.186 45.251 45.100 -0.059 0.000 0.763 55 G HN 0.256 nan 8.290 nan 0.000 0.549 56 K N 0.096 120.458 120.400 -0.064 0.000 2.118 56 K HA 0.379 4.699 4.320 0.000 0.000 0.214 56 K C 1.139 177.733 176.600 -0.010 0.000 1.023 56 K CA 1.050 57.347 56.287 0.017 0.000 0.948 56 K CB 0.044 32.612 32.500 0.113 0.000 0.851 56 K HN 0.260 nan 8.250 nan 0.000 0.455 57 G N -0.854 107.839 108.800 -0.178 0.000 2.490 57 G HA2 0.461 4.421 3.960 0.000 0.000 0.308 57 G HA3 0.461 4.421 3.960 0.000 0.000 0.308 57 G C -1.756 172.382 174.900 -1.270 0.000 1.286 57 G CA -0.716 44.025 45.100 -0.599 0.000 0.825 57 G HN 0.075 nan 8.290 nan 0.000 0.479 58 Y N -0.594 119.300 120.300 -0.677 0.000 2.630 58 Y HA 0.847 5.397 4.550 0.000 0.000 0.337 58 Y C 0.581 176.189 175.900 -0.487 0.000 1.051 58 Y CA -0.561 57.245 58.100 -0.490 0.000 1.121 58 Y CB 2.456 40.760 38.460 -0.261 0.000 1.299 58 Y HN 0.770 nan 8.280 nan 0.000 0.498 59 S N 0.551 116.316 115.700 0.107 0.000 2.570 59 S HA 0.738 5.208 4.470 0.000 0.000 0.270 59 S C -2.193 172.541 174.600 0.223 0.000 1.149 59 S CA -0.761 57.565 58.200 0.209 0.000 0.837 59 S CB 0.704 64.132 63.200 0.380 0.000 1.124 59 S HN 0.593 nan 8.310 nan 0.000 0.465 60 L N 3.691 124.998 121.223 0.141 0.000 2.313 60 L HA 0.499 4.839 4.340 0.000 0.000 0.283 60 L C -1.471 175.446 176.870 0.077 0.000 1.013 60 L CA -2.200 52.704 54.840 0.106 0.000 0.816 60 L CB 1.571 43.671 42.059 0.069 0.000 1.236 60 L HN 0.522 nan 8.230 nan 0.000 0.419 61 P HA -0.171 nan 4.420 nan 0.000 0.216 61 P C 0.157 177.471 177.300 0.023 0.000 1.157 61 P CA 1.444 64.555 63.100 0.019 0.000 0.880 61 P CB 0.349 32.077 31.700 0.047 0.000 0.791 62 E N -1.164 119.063 120.200 0.047 0.000 2.238 62 E HA 0.447 4.797 4.350 0.000 0.000 0.267 62 E C -2.664 173.971 176.600 0.058 0.000 0.887 62 E CA -2.970 53.459 56.400 0.048 0.000 0.769 62 E CB 1.125 30.856 29.700 0.052 0.000 1.187 62 E HN -0.018 nan 8.360 nan 0.000 0.416 63 P HA 0.244 nan 4.420 nan 0.000 0.287 63 P C -0.504 176.830 177.300 0.057 0.000 1.281 63 P CA -0.511 62.623 63.100 0.057 0.000 0.781 63 P CB 0.335 32.067 31.700 0.052 0.000 0.903 64 I N 0.863 121.472 120.570 0.066 0.000 2.707 64 I HA 0.517 4.687 4.170 0.000 0.000 0.309 64 I C -0.770 175.380 176.117 0.055 0.000 1.001 64 I CA -1.067 60.274 61.300 0.068 0.000 1.129 64 I CB 1.705 39.767 38.000 0.103 0.000 1.308 64 I HN 0.187 nan 8.210 nan 0.000 0.466 65 Q N 4.149 123.970 119.800 0.035 0.000 2.348 65 Q HA 0.506 4.846 4.340 0.000 0.000 0.265 65 Q C -1.199 174.806 176.000 0.009 0.000 0.998 65 Q CA -0.747 55.070 55.803 0.022 0.000 0.831 65 Q CB 1.465 30.209 28.738 0.010 0.000 1.251 65 Q HN 0.671 nan 8.270 nan 0.000 0.456 66 L N 2.410 123.646 121.223 0.022 0.000 2.439 66 L HA 0.402 4.742 4.340 0.000 0.000 0.261 66 L C 0.561 177.421 176.870 -0.017 0.000 1.153 66 L CA -0.451 54.393 54.840 0.008 0.000 0.808 66 L CB 0.040 42.128 42.059 0.048 0.000 1.126 66 L HN 0.396 nan 8.230 nan 0.000 0.460 67 L N 1.778 122.974 121.223 -0.045 0.000 2.483 67 L HA 0.113 4.453 4.340 0.000 0.000 0.276 67 L C 0.491 177.348 176.870 -0.022 0.000 1.213 67 L CA 0.322 55.134 54.840 -0.047 0.000 0.843 67 L CB -0.029 41.985 42.059 -0.076 0.000 1.107 67 L HN 0.645 nan 8.230 nan 0.000 0.487 68 N N 1.143 119.831 118.700 -0.019 0.000 2.648 68 N HA 0.246 4.986 4.740 0.000 0.000 0.261 68 N C 0.486 175.991 175.510 -0.009 0.000 1.138 68 N CA 0.237 53.282 53.050 -0.009 0.000 0.804 68 N CB 1.645 40.131 38.487 -0.002 0.000 1.237 68 N HN 0.751 nan 8.380 nan 0.000 0.532 69 A N 3.899 126.713 122.820 -0.010 0.000 1.900 69 A HA -0.334 3.986 4.320 0.000 0.000 0.225 69 A C 1.868 179.450 177.584 -0.003 0.000 1.414 69 A CA 2.153 54.185 52.037 -0.009 0.000 0.702 69 A CB -0.354 18.642 19.000 -0.006 0.000 0.845 69 A HN 0.656 nan 8.150 nan 0.000 0.478 70 K N -0.158 120.242 120.400 0.000 0.000 2.063 70 K HA -0.138 4.182 4.320 0.000 0.000 0.208 70 K C 2.204 178.806 176.600 0.003 0.000 1.048 70 K CA 1.648 57.937 56.287 0.003 0.000 0.928 70 K CB -0.517 31.986 32.500 0.005 0.000 0.713 70 K HN 0.669 nan 8.250 nan 0.000 0.442 71 Q N 0.210 120.011 119.800 0.001 0.000 2.020 71 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 71 Q C 2.176 178.176 176.000 -0.001 0.000 0.982 71 Q CA 1.482 57.285 55.803 0.000 0.000 0.838 71 Q CB -0.107 28.630 28.738 -0.002 0.000 0.899 71 Q HN 0.351 nan 8.270 nan 0.000 0.423 72 I N 0.618 121.186 120.570 -0.004 0.000 2.133 72 I HA -0.303 3.867 4.170 0.000 0.000 0.238 72 I C 2.490 178.609 176.117 0.002 0.000 1.074 72 I CA 0.852 62.150 61.300 -0.004 0.000 1.342 72 I CB -0.575 37.418 38.000 -0.010 0.000 1.053 72 I HN 0.239 nan 8.210 nan 0.000 0.404 73 L N 0.828 122.053 121.223 0.003 0.000 2.010 73 L HA -0.264 4.076 4.340 0.000 0.000 0.219 73 L C 2.598 179.474 176.870 0.009 0.000 1.077 73 L CA 1.893 56.737 54.840 0.008 0.000 0.773 73 L CB -1.647 40.416 42.059 0.007 0.000 0.892 73 L HN 0.416 nan 8.230 nan 0.000 0.436 74 G N -0.536 108.269 108.800 0.007 0.000 3.017 74 G HA2 -0.374 3.586 3.960 0.000 0.000 0.232 74 G HA3 -0.374 3.586 3.960 0.000 0.000 0.232 74 G C 0.803 175.708 174.900 0.010 0.000 1.165 74 G CA 1.405 46.510 45.100 0.008 0.000 0.761 74 G HN 0.465 nan 8.290 nan 0.000 0.876 75 Q N -1.192 118.614 119.800 0.009 0.000 1.446 75 Q HA 0.315 4.655 4.340 0.000 0.000 0.844 75 Q C 1.788 177.796 176.000 0.015 0.000 0.926 75 Q CA 0.755 56.564 55.803 0.011 0.000 0.904 75 Q CB -0.330 28.414 28.738 0.009 0.000 2.058 75 Q HN 0.294 nan 8.270 nan 0.000 0.257 76 L N -1.349 119.884 121.223 0.017 0.000 3.271 76 L HA -0.362 3.978 4.340 0.000 0.000 0.385 76 L C 0.531 177.418 176.870 0.028 0.000 0.696 76 L CA 1.931 56.785 54.840 0.023 0.000 3.118 76 L CB -2.329 39.745 42.059 0.024 0.000 0.639 76 L HN 1.052 nan 8.230 nan 0.000 0.752 77 D N -1.760 118.655 120.400 0.024 0.000 3.817 77 D HA -0.100 4.540 4.640 0.000 0.000 0.229 77 D C 0.503 176.819 176.300 0.028 0.000 1.564 77 D CA 1.568 55.583 54.000 0.026 0.000 1.134 77 D CB -1.394 39.423 40.800 0.029 0.000 0.722 77 D HN 0.678 nan 8.370 nan 0.000 0.891 78 G N 0.454 109.273 108.800 0.030 0.000 2.327 78 G HA2 0.540 4.500 3.960 0.000 0.000 0.278 78 G HA3 0.540 4.500 3.960 0.000 0.000 0.278 78 G C 0.447 175.370 174.900 0.037 0.000 1.145 78 G CA 0.572 45.691 45.100 0.030 0.000 1.097 78 G HN 0.873 nan 8.290 nan 0.000 0.430 79 G N 0.643 109.463 108.800 0.033 0.000 2.617 79 G HA2 0.537 4.498 3.960 0.000 0.000 0.306 79 G HA3 0.537 4.498 3.960 0.000 0.000 0.306 79 G C -0.589 174.332 174.900 0.035 0.000 1.360 79 G CA -0.470 44.653 45.100 0.039 0.000 0.983 79 G HN 0.577 nan 8.290 nan 0.000 0.496 80 S N 0.536 116.262 115.700 0.043 0.000 2.667 80 S HA 0.603 5.073 4.470 0.000 0.000 0.304 80 S C -0.386 174.243 174.600 0.048 0.000 1.135 80 S CA -0.540 57.683 58.200 0.040 0.000 1.125 80 S CB 1.490 64.713 63.200 0.038 0.000 0.996 80 S HN 0.563 nan 8.310 nan 0.000 0.474 81 V N 1.981 121.916 119.914 0.035 0.000 2.735 81 V HA 0.860 4.980 4.120 0.000 0.000 0.310 81 V C -0.189 175.914 176.094 0.014 0.000 1.061 81 V CA -0.865 61.452 62.300 0.028 0.000 0.913 81 V CB 1.947 33.780 31.823 0.016 0.000 1.005 81 V HN 0.889 nan 8.190 nan 0.000 0.428 82 A N 3.697 126.518 122.820 0.002 0.000 2.303 82 A HA 0.813 5.133 4.320 0.000 0.000 0.320 82 A C -0.791 176.740 177.584 -0.089 0.000 1.192 82 A CA -0.508 51.505 52.037 -0.039 0.000 0.821 82 A CB 1.345 20.317 19.000 -0.048 0.000 1.188 82 A HN 0.728 nan 8.150 nan 0.000 0.492 83 V N 4.810 124.674 119.914 -0.084 0.000 2.293 83 V HA 0.313 4.433 4.120 0.000 0.000 0.275 83 V C -0.212 175.813 176.094 -0.114 0.000 1.021 83 V CA -0.066 62.179 62.300 -0.091 0.000 0.815 83 V CB 0.242 32.031 31.823 -0.057 0.000 1.025 83 V HN 0.758 nan 8.190 nan 0.000 0.448 84 L N 6.596 127.720 121.223 -0.164 0.000 2.375 84 L HA 0.559 4.899 4.340 0.000 0.000 0.268 84 L C -1.847 174.948 176.870 -0.125 0.000 1.058 84 L CA -1.435 53.301 54.840 -0.173 0.000 0.803 84 L CB 1.771 43.649 42.059 -0.301 0.000 1.212 84 L HN 0.290 nan 8.230 nan 0.000 0.451 85 P HA 0.161 nan 4.420 nan 0.000 0.238 85 P C -0.574 176.714 177.300 -0.019 0.000 1.153 85 P CA 0.257 63.335 63.100 -0.037 0.000 0.900 85 P CB 1.247 32.997 31.700 0.083 0.000 1.009 86 V N 1.122 121.000 119.914 -0.061 0.000 2.777 86 V HA 0.507 4.627 4.120 0.000 0.000 0.306 86 V C -0.649 175.365 176.094 -0.132 0.000 1.112 86 V CA -0.511 61.728 62.300 -0.102 0.000 0.917 86 V CB 2.913 34.580 31.823 -0.260 0.000 1.018 86 V HN -0.060 nan 8.190 nan 0.000 0.426 87 I N 1.850 122.309 120.570 -0.185 0.000 2.809 87 I HA 0.179 4.349 4.170 0.000 0.000 0.301 87 I C 0.310 176.310 176.117 -0.196 0.000 1.660 87 I CA -0.401 60.812 61.300 -0.146 0.000 0.950 87 I CB 2.745 40.657 38.000 -0.147 0.000 1.388 87 I HN 0.827 nan 8.210 nan 0.000 0.569 88 D N 2.459 122.797 120.400 -0.104 0.000 2.092 88 D HA -0.111 4.530 4.640 0.000 0.000 0.193 88 D C 0.651 176.885 176.300 -0.111 0.000 0.994 88 D CA 1.459 55.406 54.000 -0.088 0.000 0.828 88 D CB 0.192 40.981 40.800 -0.019 0.000 0.963 88 D HN 0.363 nan 8.370 nan 0.000 0.450 89 S N -1.128 114.529 115.700 -0.072 0.000 2.602 89 S HA 0.130 4.600 4.470 0.000 0.000 0.301 89 S C 0.626 175.222 174.600 -0.006 0.000 1.091 89 S CA 0.117 58.278 58.200 -0.064 0.000 0.895 89 S CB 1.072 64.248 63.200 -0.040 0.000 1.090 89 S HN 0.194 nan 8.310 nan 0.000 0.449 90 T N 2.481 117.019 114.554 -0.028 0.000 2.849 90 T HA -0.113 4.237 4.350 0.000 0.000 0.270 90 T C 1.313 176.058 174.700 0.075 0.000 1.066 90 T CA 1.927 64.034 62.100 0.012 0.000 1.130 90 T CB -0.614 68.247 68.868 -0.012 0.000 0.864 90 T HN 0.528 nan 8.240 nan 0.000 0.481 91 N N 0.712 119.437 118.700 0.042 0.000 2.220 91 N HA 0.055 4.795 4.740 0.000 0.000 0.182 91 N C 1.981 177.534 175.510 0.072 0.000 1.023 91 N CA 0.803 53.882 53.050 0.050 0.000 0.856 91 N CB -0.520 37.968 38.487 0.002 0.000 0.997 91 N HN 0.270 nan 8.380 nan 0.000 0.429 92 Q N 0.100 119.936 119.800 0.060 0.000 2.030 92 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 92 Q C 1.758 177.794 176.000 0.060 0.000 0.986 92 Q CA 1.448 57.281 55.803 0.051 0.000 0.843 92 Q CB -0.889 27.873 28.738 0.040 0.000 0.904 92 Q HN 0.498 nan 8.270 nan 0.000 0.420 93 Y N 0.109 120.397 120.300 -0.020 0.000 2.096 93 Y HA -0.297 4.253 4.550 0.000 0.000 0.278 93 Y C 1.734 177.623 175.900 -0.017 0.000 1.192 93 Y CA 2.189 60.276 58.100 -0.021 0.000 1.143 93 Y CB -0.225 38.220 38.460 -0.024 0.000 0.963 93 Y HN 0.171 nan 8.280 nan 0.000 0.505 94 L N -1.237 120.038 121.223 0.086 0.000 2.162 94 L HA -0.138 4.202 4.340 0.000 0.000 0.205 94 L C 2.420 179.264 176.870 -0.043 0.000 1.086 94 L CA 0.600 55.443 54.840 0.004 0.000 0.778 94 L CB -0.552 41.606 42.059 0.165 0.000 0.928 94 L HN 0.230 nan 8.230 nan 0.000 0.446 95 L N -0.027 121.203 121.223 0.013 0.000 2.013 95 L HA -0.266 4.074 4.340 0.000 0.000 0.212 95 L C 1.933 178.770 176.870 -0.055 0.000 1.073 95 L CA 1.213 56.058 54.840 0.008 0.000 0.753 95 L CB -0.654 41.417 42.059 0.020 0.000 0.890 95 L HN 0.280 nan 8.230 nan 0.000 0.432 96 D N 0.118 120.463 120.400 -0.091 0.000 2.389 96 D HA -0.129 4.511 4.640 0.000 0.000 0.221 96 D C 1.168 177.360 176.300 -0.180 0.000 0.974 96 D CA 1.026 54.950 54.000 -0.126 0.000 0.923 96 D CB -0.012 40.698 40.800 -0.151 0.000 0.892 96 D HN 0.326 nan 8.370 nan 0.000 0.518 97 R N -0.496 119.875 120.500 -0.213 0.000 2.548 97 R HA 0.223 4.563 4.340 0.000 0.000 0.449 97 R C 1.364 177.500 176.300 -0.274 0.000 0.928 97 R CA -0.224 55.727 56.100 -0.249 0.000 1.107 97 R CB 0.626 30.719 30.300 -0.346 0.000 1.557 97 R HN -0.013 nan 8.270 nan 0.000 0.584 98 I N 0.329 120.756 120.570 -0.238 0.000 2.290 98 I HA -0.256 3.914 4.170 0.000 0.000 0.253 98 I C 1.755 177.612 176.117 -0.433 0.000 1.112 98 I CA 2.140 63.236 61.300 -0.341 0.000 1.377 98 I CB -0.415 37.531 38.000 -0.091 0.000 1.060 98 I HN 0.396 nan 8.210 nan 0.000 0.428 99 G N 0.007 108.653 108.800 -0.256 0.000 3.141 99 G HA2 0.030 3.990 3.960 0.000 0.000 0.218 99 G HA3 0.030 3.990 3.960 0.000 0.000 0.218 99 G C 0.976 175.762 174.900 -0.189 0.000 1.170 99 G CA -0.142 44.840 45.100 -0.196 0.000 0.769 99 G HN 0.495 nan 8.290 nan 0.000 0.546 100 E N -0.258 119.805 120.200 -0.228 0.000 2.583 100 E HA 0.280 4.630 4.350 0.000 0.000 0.213 100 E C 0.273 176.749 176.600 -0.206 0.000 0.989 100 E CA -0.258 56.038 56.400 -0.174 0.000 0.991 100 E CB 0.827 30.440 29.700 -0.144 0.000 1.040 100 E HN 0.274 nan 8.360 nan 0.000 0.481 101 L N 1.166 122.187 121.223 -0.338 0.000 2.352 101 L HA 0.535 4.875 4.340 0.000 0.000 0.269 101 L C 0.121 176.785 176.870 -0.344 0.000 1.034 101 L CA -0.926 53.644 54.840 -0.451 0.000 0.806 101 L CB 0.909 42.365 42.059 -1.004 0.000 1.244 101 L HN -0.125 nan 8.230 nan 0.000 0.447 102 K N 0.388 120.694 120.400 -0.157 0.000 2.532 102 K HA 0.296 4.616 4.320 0.000 0.000 0.265 102 K C -0.997 175.716 176.600 0.189 0.000 0.948 102 K CA -0.801 55.504 56.287 0.029 0.000 0.842 102 K CB 1.994 34.474 32.500 -0.033 0.000 1.392 102 K HN 0.405 nan 8.250 nan 0.000 0.436 103 S N 0.523 116.222 115.700 -0.002 0.000 2.998 103 S HA 0.176 4.646 4.470 0.000 0.000 0.348 103 S C 1.210 175.690 174.600 -0.200 0.000 1.210 103 S CA 1.816 59.755 58.200 -0.435 0.000 1.118 103 S CB -0.590 61.897 63.200 -1.188 0.000 0.832 103 S HN 0.840 nan 8.310 nan 0.000 0.516 104 G N 3.831 112.754 108.800 0.205 0.000 2.213 104 G HA2 -0.195 3.765 3.960 0.000 0.000 0.236 104 G HA3 -0.195 3.765 3.960 0.000 0.000 0.236 104 G C -0.243 174.802 174.900 0.241 0.000 0.991 104 G CA -0.189 45.132 45.100 0.369 0.000 0.629 104 G HN 0.643 nan 8.290 nan 0.000 0.517 105 D N 1.554 122.088 120.400 0.224 0.000 2.525 105 D HA 0.538 5.178 4.640 0.000 0.000 0.235 105 D C 0.703 177.111 176.300 0.181 0.000 1.137 105 D CA 1.552 55.655 54.000 0.172 0.000 0.868 105 D CB 1.206 42.090 40.800 0.139 0.000 1.180 105 D HN 0.938 nan 8.370 nan 0.000 0.465 106 A N 1.238 124.134 122.820 0.127 0.000 2.524 106 A HA 0.825 5.146 4.320 0.000 0.000 0.286 106 A C -0.893 176.736 177.584 0.074 0.000 1.203 106 A CA -0.474 51.628 52.037 0.109 0.000 0.736 106 A CB 1.485 20.535 19.000 0.083 0.000 1.322 106 A HN 0.868 nan 8.150 nan 0.000 0.424 107 C N -0.429 118.896 119.300 0.041 0.000 3.283 107 C HA 0.757 5.217 4.460 0.000 0.000 0.359 107 C C -1.459 173.504 174.990 -0.045 0.000 1.160 107 C CA -0.792 58.211 59.018 -0.025 0.000 1.232 107 C CB 0.062 27.749 27.740 -0.088 0.000 1.571 107 C HN 1.047 nan 8.230 nan 0.000 0.522 108 I N 1.128 121.653 120.570 -0.075 0.000 2.730 108 I HA 0.887 5.057 4.170 0.000 0.000 0.298 108 I C 0.080 176.139 176.117 -0.098 0.000 1.089 108 I CA -0.610 60.649 61.300 -0.069 0.000 1.041 108 I CB 1.539 39.496 38.000 -0.071 0.000 1.235 108 I HN 1.209 nan 8.210 nan 0.000 0.423 109 A N 3.068 125.851 122.820 -0.062 0.000 2.479 109 A HA 0.633 4.953 4.320 0.000 0.000 0.296 109 A C 0.259 177.803 177.584 -0.068 0.000 1.121 109 A CA -0.400 51.585 52.037 -0.087 0.000 0.743 109 A CB 2.058 20.994 19.000 -0.107 0.000 1.323 109 A HN 0.743 nan 8.150 nan 0.000 0.415 110 E N -0.900 119.173 120.200 -0.211 0.000 2.318 110 E HA 0.095 4.445 4.350 0.000 0.000 0.193 110 E C -1.007 175.452 176.600 -0.236 0.000 0.998 110 E CA 1.102 57.215 56.400 -0.477 0.000 0.859 110 E CB 0.362 29.342 29.700 -1.200 0.000 0.812 110 E HN 0.549 nan 8.360 nan 0.000 0.492 111 Y N -0.412 119.719 120.300 -0.282 0.000 2.465 111 Y HA 0.275 4.825 4.550 0.000 0.000 0.323 111 Y C -1.776 173.956 175.900 -0.279 0.000 1.191 111 Y CA -0.729 57.235 58.100 -0.225 0.000 1.082 111 Y CB 0.730 39.145 38.460 -0.076 0.000 1.334 111 Y HN -0.311 nan 8.280 nan 0.000 0.449 112 Q N 4.905 123.978 119.800 -1.211 0.000 2.331 112 Q HA 0.318 4.658 4.340 0.000 0.000 0.267 112 Q C 0.080 175.513 176.000 -0.944 0.000 1.006 112 Q CA -0.744 54.527 55.803 -0.887 0.000 0.818 112 Q CB 2.255 30.658 28.738 -0.558 0.000 1.276 112 Q HN 0.886 nan 8.270 nan 0.000 0.450 113 Q N 0.851 120.258 119.800 -0.654 0.000 2.172 113 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 113 Q C 0.441 176.349 176.000 -0.153 0.000 0.964 113 Q CA 1.049 56.656 55.803 -0.326 0.000 0.855 113 Q CB 0.309 28.982 28.738 -0.108 0.000 0.918 113 Q HN 0.534 nan 8.270 nan 0.000 0.444 114 A N 1.151 123.888 122.820 -0.138 0.000 2.956 114 A HA 0.464 4.784 4.320 0.000 0.000 0.294 114 A C 0.314 177.878 177.584 -0.032 0.000 0.993 114 A CA -0.361 51.645 52.037 -0.052 0.000 1.032 114 A CB 0.068 19.056 19.000 -0.021 0.000 1.129 114 A HN 0.192 nan 8.150 nan 0.000 0.505 115 G N 0.931 109.704 108.800 -0.045 0.000 2.353 115 G HA2 0.415 4.375 3.960 0.000 0.000 0.239 115 G HA3 0.415 4.375 3.960 0.000 0.000 0.239 115 G C 0.155 175.152 174.900 0.161 0.000 1.295 115 G CA -0.146 44.983 45.100 0.049 0.000 0.884 115 G HN 0.941 nan 8.290 nan 0.000 0.537 116 R N 1.322 121.904 120.500 0.137 0.000 2.725 116 R HA 0.773 5.113 4.340 0.000 0.000 0.277 116 R C 0.156 176.515 176.300 0.099 0.000 0.987 116 R CA -0.637 55.544 56.100 0.136 0.000 0.901 116 R CB 1.582 31.917 30.300 0.059 0.000 1.207 116 R HN 0.613 nan 8.270 nan 0.000 0.463 117 G N 1.392 110.289 108.800 0.160 0.000 2.938 117 G HA2 0.443 4.403 3.960 0.000 0.000 0.258 117 G HA3 0.443 4.403 3.960 0.000 0.000 0.258 117 G C -0.911 174.021 174.900 0.052 0.000 1.356 117 G CA -1.248 43.912 45.100 0.100 0.000 1.052 117 G HN 0.501 nan 8.290 nan 0.000 0.550 118 R N -0.248 120.273 120.500 0.035 0.000 2.738 118 R HA 0.257 4.597 4.340 0.000 0.000 0.268 118 R C 0.456 176.786 176.300 0.051 0.000 1.062 118 R CA -0.183 55.927 56.100 0.017 0.000 1.158 118 R CB 0.253 30.548 30.300 -0.008 0.000 1.046 118 R HN 0.583 nan 8.270 nan 0.000 0.493 119 R N 1.132 121.651 120.500 0.032 0.000 3.109 119 R HA -0.206 4.134 4.340 0.000 0.000 0.241 119 R C 0.283 176.616 176.300 0.055 0.000 0.882 119 R CA 0.677 56.801 56.100 0.039 0.000 0.604 119 R CB -2.472 27.853 30.300 0.041 0.000 1.040 119 R HN 1.104 nan 8.270 nan 0.000 0.480 120 G N 0.859 109.689 108.800 0.051 0.000 2.421 120 G HA2 -0.372 3.588 3.960 0.000 0.000 0.300 120 G HA3 -0.372 3.588 3.960 0.000 0.000 0.300 120 G C 0.111 175.058 174.900 0.079 0.000 0.974 120 G CA 0.910 46.044 45.100 0.056 0.000 1.062 120 G HN 0.556 nan 8.290 nan 0.000 0.514 121 R N -0.367 120.202 120.500 0.115 0.000 2.532 121 R HA 0.499 4.839 4.340 0.000 0.000 0.295 121 R C 0.411 176.828 176.300 0.194 0.000 0.968 121 R CA -0.902 55.292 56.100 0.156 0.000 0.916 121 R CB 1.152 31.584 30.300 0.221 0.000 1.124 121 R HN 0.043 nan 8.270 nan 0.000 0.463 122 K N 2.097 122.599 120.400 0.169 0.000 2.322 122 K HA -0.039 4.281 4.320 0.000 0.000 0.283 122 K C 0.186 176.962 176.600 0.294 0.000 1.042 122 K CA 0.108 56.506 56.287 0.184 0.000 0.958 122 K CB 0.735 33.301 32.500 0.110 0.000 0.984 122 K HN 0.712 nan 8.250 nan 0.000 0.473 123 W N 4.439 125.796 121.300 0.096 0.000 2.481 123 W HA -0.119 4.541 4.660 0.000 0.000 0.293 123 W C -0.349 176.308 176.519 0.230 0.000 1.201 123 W CA 0.358 57.786 57.345 0.139 0.000 1.328 123 W CB 0.195 29.688 29.460 0.056 0.000 1.112 123 W HN 0.599 nan 8.180 nan 0.000 0.546 124 F N 1.429 121.284 119.950 -0.159 0.000 2.174 124 F HA -0.214 4.313 4.527 0.000 0.000 0.496 124 F C -1.084 174.560 175.800 -0.260 0.000 1.258 124 F CA 0.563 58.412 58.000 -0.251 0.000 1.597 124 F CB -1.100 37.710 39.000 -0.318 0.000 2.532 124 F HN -0.158 nan 8.300 nan 0.000 0.732 125 S N 6.278 121.547 115.700 -0.718 0.000 2.300 125 S HA 0.370 4.840 4.470 0.000 0.000 0.172 125 S C -2.716 171.587 174.600 -0.495 0.000 1.484 125 S CA -0.952 56.695 58.200 -0.922 0.000 1.265 125 S CB 1.140 63.651 63.200 -1.149 0.000 1.313 125 S HN 0.392 nan 8.310 nan 0.000 0.387 126 P HA 0.087 nan 4.420 nan 0.000 0.268 126 P C -0.051 177.467 177.300 0.365 0.000 1.205 126 P CA -0.304 62.855 63.100 0.099 0.000 0.771 126 P CB 0.205 31.865 31.700 -0.067 0.000 0.858 127 F N 2.638 122.736 119.950 0.247 0.000 2.473 127 F HA 0.035 4.562 4.527 0.000 0.000 0.405 127 F C 1.822 177.720 175.800 0.164 0.000 0.988 127 F CA 1.883 60.003 58.000 0.200 0.000 1.096 127 F CB -0.630 38.418 39.000 0.080 0.000 0.944 127 F HN 0.727 nan 8.300 nan 0.000 0.530 128 G N 3.630 112.342 108.800 -0.148 0.000 2.233 128 G HA2 -0.322 3.638 3.960 0.000 0.000 0.270 128 G HA3 -0.322 3.638 3.960 0.000 0.000 0.270 128 G C 0.850 175.739 174.900 -0.019 0.000 1.011 128 G CA 0.498 45.533 45.100 -0.108 0.000 0.762 128 G HN 1.164 nan 8.290 nan 0.000 0.511 129 A N -1.180 121.657 122.820 0.028 0.000 2.044 129 A HA 0.427 4.747 4.320 0.000 0.000 0.213 129 A C 1.345 178.892 177.584 -0.060 0.000 1.169 129 A CA 1.493 53.549 52.037 0.031 0.000 0.724 129 A CB 0.154 19.217 19.000 0.106 0.000 0.840 129 A HN 0.506 nan 8.150 nan 0.000 0.463 130 N N -2.086 116.465 118.700 -0.249 0.000 3.479 130 N HA 0.405 5.145 4.740 0.000 0.000 0.336 130 N C -1.840 173.253 175.510 -0.695 0.000 1.623 130 N CA -0.547 52.288 53.050 -0.358 0.000 0.759 130 N CB 0.551 38.944 38.487 -0.157 0.000 2.016 130 N HN 0.108 nan 8.380 nan 0.000 0.637 131 L N 1.511 122.409 121.223 -0.541 0.000 2.298 131 L HA 0.449 4.789 4.340 0.000 0.000 0.284 131 L C -1.724 174.936 176.870 -0.349 0.000 1.013 131 L CA -0.424 54.154 54.840 -0.437 0.000 0.824 131 L CB 0.049 41.997 42.059 -0.185 0.000 1.221 131 L HN 0.360 nan 8.230 nan 0.000 0.418 132 Y N 6.363 126.649 120.300 -0.024 0.000 2.388 132 Y HA 0.666 5.216 4.550 0.000 0.000 0.328 132 Y C -0.465 175.388 175.900 -0.077 0.000 0.963 132 Y CA -1.317 56.755 58.100 -0.047 0.000 1.240 132 Y CB 1.106 39.538 38.460 -0.048 0.000 1.118 132 Y HN 0.545 nan 8.280 nan 0.000 0.484 133 L N 1.376 122.616 121.223 0.029 0.000 2.424 133 L HA 0.992 5.332 4.340 0.000 0.000 0.258 133 L C -1.006 175.854 176.870 -0.017 0.000 0.995 133 L CA -0.293 54.542 54.840 -0.008 0.000 0.821 133 L CB 2.605 44.648 42.059 -0.028 0.000 1.383 133 L HN 0.376 nan 8.230 nan 0.000 0.410 134 S N 4.144 119.848 115.700 0.006 0.000 2.546 134 S HA 0.789 5.260 4.470 0.000 0.000 0.274 134 S C -1.092 173.550 174.600 0.069 0.000 1.121 134 S CA -0.627 57.590 58.200 0.028 0.000 0.887 134 S CB 1.751 64.980 63.200 0.048 0.000 1.094 134 S HN 0.824 nan 8.310 nan 0.000 0.474 135 M N 2.839 122.490 119.600 0.085 0.000 2.271 135 M HA 0.511 4.991 4.480 0.000 0.000 0.285 135 M C -1.967 174.442 176.300 0.182 0.000 1.059 135 M CA -0.665 54.721 55.300 0.142 0.000 0.940 135 M CB 1.482 34.150 32.600 0.114 0.000 1.636 135 M HN 0.748 nan 8.290 nan 0.000 0.460 136 F N 5.488 125.518 119.950 0.133 0.000 2.396 136 F HA 0.555 5.082 4.527 0.000 0.000 0.343 136 F C -1.462 174.486 175.800 0.248 0.000 1.104 136 F CA 0.298 58.379 58.000 0.135 0.000 1.161 136 F CB 0.670 39.709 39.000 0.065 0.000 1.146 136 F HN 0.608 nan 8.300 nan 0.000 0.522 137 W N 8.323 128.897 121.300 -1.210 0.000 3.372 137 W HA 0.415 5.075 4.660 0.000 0.000 0.315 137 W C -1.700 174.291 176.519 -0.880 0.000 1.223 137 W CA -0.962 55.949 57.345 -0.723 0.000 1.202 137 W CB 2.019 31.293 29.460 -0.309 0.000 1.367 137 W HN 0.504 nan 8.180 nan 0.000 0.531 138 R N 4.389 124.444 120.500 -0.741 0.000 2.494 138 R HA 0.636 4.976 4.340 0.000 0.000 0.305 138 R C -1.153 175.079 176.300 -0.114 0.000 0.959 138 R CA -0.484 55.431 56.100 -0.309 0.000 0.864 138 R CB 1.464 31.690 30.300 -0.124 0.000 1.159 138 R HN 0.489 nan 8.270 nan 0.000 0.446 139 L N 3.440 124.678 121.223 0.025 0.000 2.322 139 L HA 0.303 4.643 4.340 0.000 0.000 0.281 139 L C 0.846 177.730 176.870 0.023 0.000 1.014 139 L CA -0.695 54.189 54.840 0.074 0.000 0.815 139 L CB 1.906 44.019 42.059 0.089 0.000 1.247 139 L HN 0.680 nan 8.230 nan 0.000 0.421 140 E N 1.741 121.949 120.200 0.013 0.000 2.015 140 E HA -0.193 4.157 4.350 0.000 0.000 0.191 140 E C 1.740 178.338 176.600 -0.003 0.000 0.991 140 E CA 1.671 58.070 56.400 -0.001 0.000 0.802 140 E CB 0.103 29.799 29.700 -0.006 0.000 0.759 140 E HN 0.649 nan 8.360 nan 0.000 0.447 141 Q N -0.429 119.365 119.800 -0.010 0.000 2.268 141 Q HA 0.050 4.390 4.340 0.000 0.000 0.210 141 Q C 1.195 177.193 176.000 -0.003 0.000 0.988 141 Q CA 1.211 57.007 55.803 -0.012 0.000 0.883 141 Q CB -0.456 28.268 28.738 -0.022 0.000 0.911 141 Q HN 0.331 nan 8.270 nan 0.000 0.430 142 G N -1.097 107.705 108.800 0.003 0.000 2.378 142 G HA2 -0.172 3.788 3.960 0.000 0.000 0.198 142 G HA3 -0.172 3.788 3.960 0.000 0.000 0.198 142 G C -2.149 172.760 174.900 0.014 0.000 1.223 142 G CA -0.460 44.646 45.100 0.010 0.000 1.088 142 G HN 0.011 nan 8.290 nan 0.000 0.530 143 P HA -0.000 nan 4.420 nan 0.000 0.218 143 P C 1.060 178.371 177.300 0.018 0.000 1.147 143 P CA 2.202 65.311 63.100 0.015 0.000 0.827 143 P CB -0.296 31.411 31.700 0.012 0.000 0.778 144 A N -0.773 122.055 122.820 0.014 0.000 2.457 144 A HA 0.515 4.835 4.320 0.000 0.000 0.298 144 A C 0.836 178.431 177.584 0.019 0.000 1.288 144 A CA 0.681 52.727 52.037 0.014 0.000 0.956 144 A CB -0.814 18.189 19.000 0.004 0.000 1.135 144 A HN 0.377 nan 8.150 nan 0.000 0.535 145 A N 1.921 124.767 122.820 0.044 0.000 3.610 145 A HA 0.581 4.901 4.320 0.000 0.000 0.085 145 A C 1.179 178.832 177.584 0.115 0.000 1.299 145 A CA 1.202 53.298 52.037 0.098 0.000 1.234 145 A CB -1.482 17.569 19.000 0.085 0.000 0.959 145 A HN 2.497 nan 8.150 nan 0.000 0.451 146 A N -1.424 121.489 122.820 0.156 0.000 1.344 146 A HA -0.335 3.985 4.320 0.000 0.000 0.222 146 A C 2.043 179.601 177.584 -0.042 0.000 0.364 146 A CA 3.179 55.244 52.037 0.046 0.000 1.096 146 A CB -2.414 16.588 19.000 0.004 0.000 1.468 146 A HN 2.542 nan 8.150 nan 0.000 0.722 147 I N -0.182 120.374 120.570 -0.023 0.000 2.148 147 I HA -0.180 3.990 4.170 0.000 0.000 0.229 147 I C 2.433 178.456 176.117 -0.156 0.000 0.993 147 I CA 3.371 64.626 61.300 -0.075 0.000 1.295 147 I CB -0.767 37.233 38.000 0.000 0.000 1.004 147 I HN 0.820 nan 8.210 nan 0.000 0.386 148 G N -0.078 108.665 108.800 -0.094 0.000 2.527 148 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 148 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 148 G C 1.651 176.076 174.900 -0.792 0.000 1.117 148 G CA 0.935 45.853 45.100 -0.303 0.000 0.759 148 G HN 0.610 nan 8.290 nan 0.000 0.556 149 L N 0.738 121.556 121.223 -0.675 0.000 1.989 149 L HA -0.132 4.208 4.340 0.000 0.000 0.211 149 L C 2.880 179.390 176.870 -0.601 0.000 1.071 149 L CA 2.428 56.776 54.840 -0.820 0.000 0.749 149 L CB -0.424 41.482 42.059 -0.255 0.000 0.890 149 L HN 0.204 nan 8.230 nan 0.000 0.431 150 S N 0.721 116.185 115.700 -0.392 0.000 2.368 150 S HA -0.172 4.299 4.470 0.000 0.000 0.225 150 S C 1.950 176.373 174.600 -0.296 0.000 1.030 150 S CA 1.766 59.777 58.200 -0.315 0.000 0.999 150 S CB -0.792 62.244 63.200 -0.273 0.000 0.844 150 S HN 0.482 nan 8.310 nan 0.000 0.459 151 L N 1.243 122.262 121.223 -0.341 0.000 2.042 151 L HA -0.120 4.220 4.340 0.000 0.000 0.210 151 L C 2.484 179.239 176.870 -0.192 0.000 1.076 151 L CA 0.996 55.702 54.840 -0.223 0.000 0.749 151 L CB -1.131 40.691 42.059 -0.396 0.000 0.893 151 L HN 0.197 nan 8.230 nan 0.000 0.432 152 V N 0.407 120.012 119.914 -0.515 0.000 2.252 152 V HA -0.323 3.797 4.120 0.000 0.000 0.249 152 V C 2.421 178.269 176.094 -0.411 0.000 1.056 152 V CA 2.200 64.070 62.300 -0.715 0.000 1.022 152 V CB -0.365 30.804 31.823 -1.090 0.000 0.641 152 V HN 0.242 nan 8.190 nan 0.000 0.445 153 I N 0.734 121.094 120.570 -0.350 0.000 2.127 153 I HA -0.211 3.959 4.170 0.000 0.000 0.241 153 I C 2.601 178.641 176.117 -0.128 0.000 1.075 153 I CA 2.137 63.302 61.300 -0.224 0.000 1.334 153 I CB -1.116 36.758 38.000 -0.211 0.000 1.040 153 I HN 0.345 nan 8.210 nan 0.000 0.405 154 G N 0.473 109.225 108.800 -0.080 0.000 2.446 154 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 154 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 154 G C 1.758 176.659 174.900 0.002 0.000 1.168 154 G CA 0.986 46.080 45.100 -0.011 0.000 0.771 154 G HN 0.346 nan 8.290 nan 0.000 0.551 155 I N 0.296 120.892 120.570 0.044 0.000 2.087 155 I HA -0.264 3.906 4.170 0.000 0.000 0.240 155 I C 2.861 178.991 176.117 0.023 0.000 1.054 155 I CA 1.176 62.511 61.300 0.059 0.000 1.311 155 I CB -0.472 37.607 38.000 0.132 0.000 1.024 155 I HN 0.065 nan 8.210 nan 0.000 0.402 156 V N 0.767 120.678 119.914 -0.005 0.000 2.231 156 V HA -0.378 3.743 4.120 0.000 0.000 0.248 156 V C 2.468 178.553 176.094 -0.015 0.000 1.054 156 V CA 2.424 64.722 62.300 -0.004 0.000 1.015 156 V CB -0.647 31.150 31.823 -0.043 0.000 0.638 156 V HN 0.410 nan 8.190 nan 0.000 0.444 157 M N -0.114 119.466 119.600 -0.033 0.000 2.149 157 M HA -0.203 4.277 4.480 0.000 0.000 0.261 157 M C 2.406 178.692 176.300 -0.024 0.000 1.064 157 M CA 2.249 57.530 55.300 -0.032 0.000 1.102 157 M CB -0.842 31.733 32.600 -0.040 0.000 1.369 157 M HN 0.437 nan 8.290 nan 0.000 0.408 158 A N 0.750 123.556 122.820 -0.023 0.000 1.902 158 A HA -0.179 4.141 4.320 0.000 0.000 0.217 158 A C 1.953 179.525 177.584 -0.020 0.000 1.181 158 A CA 1.827 53.848 52.037 -0.028 0.000 0.623 158 A CB -0.690 18.281 19.000 -0.047 0.000 0.818 158 A HN 0.589 nan 8.150 nan 0.000 0.443 159 E N -0.384 119.811 120.200 -0.008 0.000 2.077 159 E HA -0.126 4.224 4.350 0.000 0.000 0.193 159 E C 1.950 178.547 176.600 -0.004 0.000 0.989 159 E CA 1.290 57.690 56.400 -0.001 0.000 0.800 159 E CB -0.333 29.376 29.700 0.016 0.000 0.746 159 E HN 0.387 nan 8.360 nan 0.000 0.452 160 V N 1.553 121.463 119.914 -0.006 0.000 2.343 160 V HA -0.249 3.871 4.120 0.000 0.000 0.247 160 V C 2.275 178.362 176.094 -0.011 0.000 1.051 160 V CA 1.446 63.741 62.300 -0.008 0.000 1.036 160 V CB -0.431 31.385 31.823 -0.011 0.000 0.654 160 V HN 0.227 nan 8.190 nan 0.000 0.451 161 L N -0.675 120.539 121.223 -0.014 0.000 1.976 161 L HA -0.168 4.172 4.340 0.000 0.000 0.209 161 L C 2.776 179.638 176.870 -0.013 0.000 1.071 161 L CA 1.744 56.575 54.840 -0.015 0.000 0.746 161 L CB -0.739 41.309 42.059 -0.017 0.000 0.890 161 L HN 0.172 nan 8.230 nan 0.000 0.432 162 R N 0.777 121.268 120.500 -0.015 0.000 2.153 162 R HA -0.245 4.095 4.340 0.000 0.000 0.252 162 R C 2.193 178.487 176.300 -0.011 0.000 1.158 162 R CA 2.082 58.173 56.100 -0.015 0.000 0.975 162 R CB -0.486 29.803 30.300 -0.017 0.000 0.871 162 R HN 0.515 nan 8.270 nan 0.000 0.450 163 K N 0.298 120.694 120.400 -0.008 0.000 2.418 163 K HA -0.022 4.298 4.320 0.000 0.000 0.195 163 K C 1.616 178.212 176.600 -0.005 0.000 1.035 163 K CA 0.815 57.099 56.287 -0.005 0.000 1.003 163 K CB 0.158 32.657 32.500 -0.003 0.000 0.793 163 K HN 0.129 nan 8.250 nan 0.000 0.494 164 L N -0.115 121.104 121.223 -0.007 0.000 2.513 164 L HA 0.265 4.605 4.340 0.000 0.000 0.222 164 L C 1.284 178.150 176.870 -0.006 0.000 1.096 164 L CA 0.591 55.427 54.840 -0.007 0.000 0.857 164 L CB 0.879 42.933 42.059 -0.008 0.000 1.026 164 L HN 0.593 nan 8.230 nan 0.000 0.469 165 G N -1.515 107.281 108.800 -0.007 0.000 2.302 165 G HA2 0.009 3.969 3.960 0.000 0.000 0.108 165 G HA3 0.009 3.969 3.960 0.000 0.000 0.108 165 G C -0.174 174.721 174.900 -0.008 0.000 0.930 165 G CA -0.224 44.872 45.100 -0.007 0.000 1.168 165 G HN 0.055 nan 8.290 nan 0.000 0.398 166 A N 2.197 125.012 122.820 -0.009 0.000 2.554 166 A HA 0.198 4.518 4.320 0.000 0.000 0.303 166 A C 1.373 178.948 177.584 -0.014 0.000 1.416 166 A CA 1.618 53.648 52.037 -0.011 0.000 1.186 166 A CB -0.771 18.223 19.000 -0.012 0.000 0.839 166 A HN 0.724 nan 8.150 nan 0.000 0.506 167 D N 0.847 121.239 120.400 -0.014 0.000 2.363 167 D HA -0.054 4.586 4.640 0.000 0.000 0.220 167 D C 0.947 177.234 176.300 -0.022 0.000 0.994 167 D CA 0.966 54.956 54.000 -0.016 0.000 0.890 167 D CB 0.082 40.873 40.800 -0.014 0.000 0.906 167 D HN 0.635 nan 8.370 nan 0.000 0.530 168 K N 0.113 120.500 120.400 -0.022 0.000 2.438 168 K HA 0.205 4.525 4.320 0.000 0.000 0.205 168 K C -0.328 176.252 176.600 -0.033 0.000 1.033 168 K CA -0.218 56.052 56.287 -0.029 0.000 1.089 168 K CB 1.436 33.921 32.500 -0.025 0.000 0.857 168 K HN -0.108 nan 8.250 nan 0.000 0.522 169 V N 2.355 122.251 119.914 -0.030 0.000 2.655 169 V HA 0.087 4.207 4.120 0.000 0.000 0.300 169 V C 0.480 176.546 176.094 -0.046 0.000 1.044 169 V CA 0.419 62.702 62.300 -0.028 0.000 1.095 169 V CB 0.696 32.505 31.823 -0.023 0.000 0.952 169 V HN 0.270 nan 8.190 nan 0.000 0.485 170 R N 2.741 123.218 120.500 -0.038 0.000 2.930 170 R HA 0.776 5.116 4.340 0.000 0.000 0.257 170 R C -1.159 175.101 176.300 -0.066 0.000 1.107 170 R CA -0.812 55.232 56.100 -0.093 0.000 0.999 170 R CB 2.196 32.411 30.300 -0.141 0.000 1.209 170 R HN 0.571 nan 8.270 nan 0.000 0.486 171 V N -1.402 118.397 119.914 -0.190 0.000 2.581 171 V HA 0.553 4.673 4.120 0.000 0.000 0.303 171 V C -0.386 175.607 176.094 -0.168 0.000 1.041 171 V CA -0.816 61.366 62.300 -0.197 0.000 0.907 171 V CB 1.661 33.232 31.823 -0.420 0.000 0.994 171 V HN 0.610 nan 8.190 nan 0.000 0.442 172 K N 3.793 124.216 120.400 0.039 0.000 2.265 172 K HA 0.308 4.628 4.320 0.000 0.000 0.267 172 K C -1.226 175.587 176.600 0.355 0.000 0.994 172 K CA -0.624 55.765 56.287 0.171 0.000 0.860 172 K CB 1.249 33.755 32.500 0.010 0.000 1.099 172 K HN 0.922 nan 8.250 nan 0.000 0.448 173 W N 8.290 129.832 121.300 0.404 0.000 2.419 173 W HA 0.168 4.828 4.660 -0.000 0.000 0.312 173 W C -1.971 174.597 176.519 0.081 0.000 1.323 173 W CA -1.459 56.122 57.345 0.393 0.000 1.293 173 W CB 1.060 30.776 29.460 0.427 0.000 1.324 173 W HN 0.517 nan 8.180 nan 0.000 0.512 174 P HA 0.198 nan 4.420 nan 0.000 0.291 174 P C -0.687 176.388 177.300 -0.375 0.000 1.341 174 P CA 0.396 62.949 63.100 -0.912 0.000 0.999 174 P CB 0.846 31.840 31.700 -1.178 0.000 1.501 175 N N 0.268 118.853 118.700 -0.193 0.000 2.598 175 N HA 0.177 4.917 4.740 0.000 0.000 0.295 175 N C -1.170 174.311 175.510 -0.048 0.000 1.729 175 N CA -0.232 52.741 53.050 -0.127 0.000 0.877 175 N CB 0.796 39.189 38.487 -0.157 0.000 1.405 175 N HN -0.135 nan 8.380 nan 0.000 0.491 176 D N 0.014 120.438 120.400 0.040 0.000 2.622 176 D HA 0.346 4.986 4.640 0.000 0.000 0.255 176 D C -0.851 175.556 176.300 0.178 0.000 1.246 176 D CA -0.404 53.651 54.000 0.091 0.000 0.795 176 D CB 1.775 42.688 40.800 0.187 0.000 1.369 176 D HN -0.099 nan 8.370 nan 0.000 0.425 177 L N 0.880 122.172 121.223 0.116 0.000 2.334 177 L HA 0.500 4.840 4.340 0.000 0.000 0.275 177 L C -0.897 176.065 176.870 0.152 0.000 1.036 177 L CA -0.708 54.210 54.840 0.130 0.000 0.807 177 L CB 0.734 42.803 42.059 0.016 0.000 1.231 177 L HN 0.254 nan 8.230 nan 0.000 0.438 178 Y N 2.378 122.641 120.300 -0.062 0.000 2.524 178 Y HA 0.725 5.275 4.550 0.000 0.000 0.344 178 Y C -0.566 175.290 175.900 -0.073 0.000 1.012 178 Y CA -0.979 57.081 58.100 -0.067 0.000 1.068 178 Y CB 2.217 40.623 38.460 -0.090 0.000 1.249 178 Y HN 0.306 nan 8.280 nan 0.000 0.468 179 L N 2.210 123.436 121.223 0.006 0.000 2.588 179 L HA 0.342 4.682 4.340 0.000 0.000 0.263 179 L C -0.625 176.243 176.870 -0.003 0.000 0.935 179 L CA -0.480 54.355 54.840 -0.008 0.000 0.891 179 L CB 1.871 43.913 42.059 -0.027 0.000 1.318 179 L HN 0.811 nan 8.230 nan 0.000 0.409 180 Q N 2.558 122.361 119.800 0.004 0.000 2.437 180 Q HA -0.262 4.078 4.340 0.000 0.000 0.274 180 Q C -0.172 175.849 176.000 0.036 0.000 1.165 180 Q CA 1.018 56.827 55.803 0.010 0.000 0.925 180 Q CB -1.070 27.673 28.738 0.008 0.000 1.327 180 Q HN 0.840 nan 8.270 nan 0.000 0.505 181 D N -1.362 119.079 120.400 0.069 0.000 2.945 181 D HA -0.175 4.465 4.640 0.000 0.000 0.225 181 D C -0.439 176.000 176.300 0.230 0.000 1.158 181 D CA 1.684 55.788 54.000 0.173 0.000 0.805 181 D CB -0.301 40.543 40.800 0.074 0.000 1.098 181 D HN 0.555 nan 8.370 nan 0.000 0.426 182 R N 0.186 120.704 120.500 0.030 0.000 2.832 182 R HA 0.473 4.813 4.340 0.000 0.000 0.271 182 R C 0.437 176.343 176.300 -0.656 0.000 0.996 182 R CA -1.031 54.998 56.100 -0.117 0.000 0.977 182 R CB 1.631 31.934 30.300 0.006 0.000 1.168 182 R HN -0.048 nan 8.270 nan 0.000 0.482 183 K N 1.835 121.724 120.400 -0.851 0.000 2.349 183 K HA 0.034 4.354 4.320 0.000 0.000 0.288 183 K C 0.158 176.411 176.600 -0.579 0.000 1.058 183 K CA -0.135 55.429 56.287 -1.205 0.000 0.953 183 K CB 0.722 32.541 32.500 -1.135 0.000 0.997 183 K HN 0.531 nan 8.250 nan 0.000 0.477 184 L N 4.165 125.136 121.223 -0.420 0.000 2.388 184 L HA 0.393 4.733 4.340 0.000 0.000 0.209 184 L C -0.125 176.721 176.870 -0.040 0.000 1.061 184 L CA 0.932 55.680 54.840 -0.153 0.000 0.834 184 L CB 0.429 42.424 42.059 -0.105 0.000 1.029 184 L HN 0.739 nan 8.230 nan 0.000 0.473 185 A N -1.311 121.472 122.820 -0.062 0.000 2.498 185 A HA 0.797 5.117 4.320 0.000 0.000 0.298 185 A C -0.500 177.059 177.584 -0.041 0.000 1.075 185 A CA -0.065 51.980 52.037 0.013 0.000 0.714 185 A CB 1.141 20.132 19.000 -0.014 0.000 1.299 185 A HN 0.230 nan 8.150 nan 0.000 0.407 186 G N 0.027 108.765 108.800 -0.103 0.000 2.542 186 G HA2 0.618 4.578 3.960 0.000 0.000 0.311 186 G HA3 0.618 4.578 3.960 0.000 0.000 0.311 186 G C -1.191 173.501 174.900 -0.347 0.000 1.298 186 G CA -0.442 44.489 45.100 -0.281 0.000 0.973 186 G HN 0.645 nan 8.290 nan 0.000 0.487 187 I N 1.409 121.825 120.570 -0.257 0.000 2.466 187 I HA 0.381 4.551 4.170 0.000 0.000 0.289 187 I C -1.073 174.915 176.117 -0.215 0.000 1.026 187 I CA -0.868 60.295 61.300 -0.228 0.000 1.078 187 I CB 2.337 40.239 38.000 -0.163 0.000 1.249 187 I HN 0.302 nan 8.210 nan 0.000 0.429 188 L N 8.389 129.484 121.223 -0.213 0.000 2.372 188 L HA 0.586 4.926 4.340 0.000 0.000 0.273 188 L C -1.085 175.709 176.870 -0.127 0.000 0.989 188 L CA -0.374 54.367 54.840 -0.166 0.000 0.841 188 L CB 1.508 43.460 42.059 -0.179 0.000 1.225 188 L HN 0.304 nan 8.230 nan 0.000 0.414 189 V N 4.491 124.336 119.914 -0.115 0.000 2.427 189 V HA 0.535 4.655 4.120 0.000 0.000 0.286 189 V C -0.177 175.877 176.094 -0.067 0.000 1.034 189 V CA -0.527 61.716 62.300 -0.095 0.000 0.893 189 V CB 1.480 33.234 31.823 -0.115 0.000 0.982 189 V HN 0.752 nan 8.190 nan 0.000 0.452 190 E N 4.316 124.491 120.200 -0.042 0.000 2.234 190 E HA 0.657 5.007 4.350 0.000 0.000 0.266 190 E C -1.098 175.498 176.600 -0.006 0.000 0.877 190 E CA -0.668 55.720 56.400 -0.021 0.000 0.758 190 E CB 2.563 32.259 29.700 -0.007 0.000 1.170 190 E HN 0.673 nan 8.360 nan 0.000 0.415 191 L N -0.334 120.887 121.223 -0.004 0.000 2.341 191 L HA 0.791 5.131 4.340 0.000 0.000 0.267 191 L C -0.785 176.096 176.870 0.018 0.000 1.009 191 L CA -0.372 54.473 54.840 0.007 0.000 0.819 191 L CB 2.241 44.300 42.059 -0.000 0.000 1.323 191 L HN 0.305 nan 8.230 nan 0.000 0.425 192 T N 1.305 115.878 114.554 0.032 0.000 2.863 192 T HA 0.887 5.237 4.350 0.000 0.000 0.285 192 T C -0.085 174.634 174.700 0.032 0.000 1.009 192 T CA -0.337 61.783 62.100 0.034 0.000 0.989 192 T CB 1.639 70.534 68.868 0.045 0.000 1.004 192 T HN 1.112 nan 8.240 nan 0.000 0.455 193 G N 1.257 110.071 108.800 0.024 0.000 2.687 193 G HA2 0.741 4.701 3.960 0.000 0.000 0.291 193 G HA3 0.741 4.701 3.960 0.000 0.000 0.291 193 G C -1.879 173.030 174.900 0.016 0.000 1.420 193 G CA -0.812 44.300 45.100 0.021 0.000 0.796 193 G HN 0.616 nan 8.290 nan 0.000 0.485 194 K N -0.888 119.521 120.400 0.014 0.000 2.509 194 K HA 0.607 4.928 4.320 0.000 0.000 0.266 194 K C -0.985 175.619 176.600 0.008 0.000 0.987 194 K CA -0.684 55.609 56.287 0.010 0.000 0.868 194 K CB 2.438 34.943 32.500 0.009 0.000 1.421 194 K HN 0.409 nan 8.250 nan 0.000 0.444 195 T N 0.772 115.329 114.554 0.005 0.000 2.749 195 T HA 0.334 4.685 4.350 0.000 0.000 0.295 195 T C 0.128 174.829 174.700 0.003 0.000 0.936 195 T CA 0.639 62.742 62.100 0.004 0.000 1.060 195 T CB 0.659 69.528 68.868 0.003 0.000 0.904 195 T HN 0.800 nan 8.240 nan 0.000 0.500 196 G N 3.949 112.751 108.800 0.002 0.000 2.473 196 G HA2 -0.101 3.859 3.960 0.000 0.000 0.289 196 G HA3 -0.101 3.859 3.960 0.000 0.000 0.289 196 G C -0.571 174.330 174.900 0.002 0.000 1.084 196 G CA -0.330 44.770 45.100 0.001 0.000 1.215 196 G HN 0.781 nan 8.290 nan 0.000 0.527 197 D N -1.206 119.196 120.400 0.003 0.000 2.855 197 D HA 0.438 5.078 4.640 0.000 0.000 0.247 197 D C 0.490 176.796 176.300 0.010 0.000 1.066 197 D CA 0.260 54.264 54.000 0.006 0.000 0.758 197 D CB 0.437 41.242 40.800 0.008 0.000 2.338 197 D HN 1.182 nan 8.370 nan 0.000 0.460 198 A N 0.983 123.810 122.820 0.011 0.000 2.586 198 A HA 0.445 4.765 4.320 0.000 0.000 0.231 198 A C 0.406 178.004 177.584 0.024 0.000 1.055 198 A CA 0.804 52.850 52.037 0.016 0.000 0.756 198 A CB 0.223 19.232 19.000 0.015 0.000 0.988 198 A HN 0.557 nan 8.150 nan 0.000 0.509 199 A N 2.478 125.312 122.820 0.023 0.000 2.301 199 A HA 0.546 4.866 4.320 0.000 0.000 0.298 199 A C 0.155 177.750 177.584 0.018 0.000 1.185 199 A CA -0.552 51.499 52.037 0.025 0.000 0.830 199 A CB 0.227 19.242 19.000 0.025 0.000 1.112 199 A HN 0.807 nan 8.150 nan 0.000 0.508 200 Q N 2.253 122.075 119.800 0.037 0.000 2.347 200 Q HA 0.522 4.862 4.340 0.000 0.000 0.262 200 Q C -1.431 174.552 176.000 -0.029 0.000 0.980 200 Q CA -0.498 55.329 55.803 0.040 0.000 0.867 200 Q CB 1.499 30.391 28.738 0.255 0.000 1.242 200 Q HN 0.546 nan 8.270 nan 0.000 0.453 201 I N 2.149 122.573 120.570 -0.243 0.000 2.377 201 I HA 0.273 4.443 4.170 0.000 0.000 0.293 201 I C -0.380 175.652 176.117 -0.141 0.000 0.987 201 I CA -0.813 60.400 61.300 -0.144 0.000 1.185 201 I CB 1.864 39.818 38.000 -0.077 0.000 1.341 201 I HN 0.324 nan 8.210 nan 0.000 0.455 202 V N 7.375 127.292 119.914 0.006 0.000 2.409 202 V HA 0.507 4.627 4.120 0.000 0.000 0.291 202 V C -0.192 175.907 176.094 0.008 0.000 1.020 202 V CA -0.490 61.850 62.300 0.068 0.000 0.848 202 V CB 1.470 33.384 31.823 0.151 0.000 0.990 202 V HN 0.454 nan 8.190 nan 0.000 0.430 203 I N 4.085 124.656 120.570 0.002 0.000 2.389 203 I HA 0.701 4.871 4.170 0.000 0.000 0.288 203 I C 0.654 176.743 176.117 -0.047 0.000 0.999 203 I CA -0.178 61.095 61.300 -0.045 0.000 1.129 203 I CB 1.889 39.846 38.000 -0.072 0.000 1.288 203 I HN 0.674 nan 8.210 nan 0.000 0.444 204 G N 4.396 113.144 108.800 -0.086 0.000 2.470 204 G HA2 0.791 4.751 3.960 0.000 0.000 0.320 204 G HA3 0.791 4.751 3.960 0.000 0.000 0.320 204 G C -1.214 173.584 174.900 -0.170 0.000 1.245 204 G CA -0.616 44.414 45.100 -0.115 0.000 0.935 204 G HN 0.760 nan 8.290 nan 0.000 0.476 205 A N 1.214 123.940 122.820 -0.156 0.000 2.356 205 A HA 0.897 5.217 4.320 0.000 0.000 0.310 205 A C 0.062 177.546 177.584 -0.167 0.000 1.075 205 A CA -0.270 51.664 52.037 -0.171 0.000 0.746 205 A CB 1.838 20.772 19.000 -0.110 0.000 1.221 205 A HN 1.447 nan 8.150 nan 0.000 0.443 206 G N 1.228 109.884 108.800 -0.241 0.000 2.478 206 G HA2 0.601 4.561 3.960 0.000 0.000 0.317 206 G HA3 0.601 4.561 3.960 0.000 0.000 0.317 206 G C -0.905 174.083 174.900 0.146 0.000 1.259 206 G CA -0.384 44.673 45.100 -0.072 0.000 0.933 206 G HN 0.651 nan 8.290 nan 0.000 0.478 207 I N 2.030 122.718 120.570 0.196 0.000 2.447 207 I HA 0.194 4.364 4.170 0.000 0.000 0.287 207 I C -0.757 175.458 176.117 0.163 0.000 1.023 207 I CA -1.150 60.233 61.300 0.137 0.000 1.083 207 I CB 2.132 40.149 38.000 0.028 0.000 1.245 207 I HN 0.265 nan 8.210 nan 0.000 0.434 208 N N 7.891 126.700 118.700 0.182 0.000 2.406 208 N HA 0.204 4.944 4.740 0.000 0.000 0.269 208 N C 0.447 176.006 175.510 0.082 0.000 1.210 208 N CA 0.235 53.378 53.050 0.155 0.000 0.966 208 N CB 0.952 39.534 38.487 0.158 0.000 1.293 208 N HN 0.648 nan 8.380 nan 0.000 0.491 209 M N 0.360 119.995 119.600 0.058 0.000 2.329 209 M HA 0.150 4.630 4.480 0.000 0.000 0.244 209 M C 1.099 177.421 176.300 0.036 0.000 1.156 209 M CA 0.463 55.778 55.300 0.024 0.000 1.192 209 M CB -0.409 32.181 32.600 -0.017 0.000 1.241 209 M HN 0.357 nan 8.290 nan 0.000 0.465 210 A N 0.935 123.782 122.820 0.045 0.000 2.346 210 A HA 0.345 4.665 4.320 0.000 0.000 0.252 210 A C 0.221 177.847 177.584 0.069 0.000 1.089 210 A CA -0.276 51.793 52.037 0.054 0.000 0.797 210 A CB 0.172 19.209 19.000 0.061 0.000 1.047 210 A HN 0.428 nan 8.150 nan 0.000 0.494 222 G N -0.379 108.517 108.800 0.160 0.000 2.238 222 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 222 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 222 G C -0.788 174.375 174.900 0.439 0.000 0.996 222 G CA 0.203 45.476 45.100 0.290 0.000 0.632 222 G HN 0.119 nan 8.290 nan 0.000 0.503 223 W N 0.460 121.732 121.300 -0.047 0.000 2.509 223 W HA 0.883 5.543 4.660 0.000 0.000 0.351 223 W C 0.353 176.832 176.519 -0.067 0.000 1.107 223 W CA -1.523 55.776 57.345 -0.077 0.000 1.264 223 W CB 0.752 30.168 29.460 -0.074 0.000 1.312 223 W HN 0.255 nan 8.180 nan 0.000 0.608 224 I N 0.934 121.589 120.570 0.141 0.000 2.994 224 I HA 0.683 4.853 4.170 0.000 0.000 0.306 224 I C -0.527 175.629 176.117 0.065 0.000 1.195 224 I CA -0.597 60.743 61.300 0.067 0.000 1.001 224 I CB 2.280 40.287 38.000 0.011 0.000 1.244 224 I HN 0.463 nan 8.210 nan 0.000 0.437 225 T N 2.797 117.384 114.554 0.054 0.000 2.916 225 T HA 0.447 4.797 4.350 0.000 0.000 0.292 225 T C 0.911 175.629 174.700 0.031 0.000 1.055 225 T CA -0.807 61.325 62.100 0.055 0.000 1.009 225 T CB 1.589 70.499 68.868 0.070 0.000 1.118 225 T HN 0.599 nan 8.240 nan 0.000 0.497 226 L N 0.499 121.737 121.223 0.025 0.000 2.046 226 L HA -0.105 4.236 4.340 0.000 0.000 0.208 226 L C 3.132 180.011 176.870 0.014 0.000 1.077 226 L CA 1.467 56.315 54.840 0.013 0.000 0.747 226 L CB -0.508 41.555 42.059 0.007 0.000 0.896 226 L HN 0.831 nan 8.230 nan 0.000 0.432 227 Q N 0.141 119.953 119.800 0.020 0.000 2.135 227 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 227 Q C 2.003 178.015 176.000 0.019 0.000 0.981 227 Q CA 1.735 57.550 55.803 0.020 0.000 0.856 227 Q CB 0.112 28.866 28.738 0.026 0.000 0.902 227 Q HN 0.514 nan 8.270 nan 0.000 0.425 228 E N -0.538 119.675 120.200 0.023 0.000 2.204 228 E HA -0.116 4.235 4.350 0.000 0.000 0.194 228 E C 1.288 177.897 176.600 0.014 0.000 0.989 228 E CA 0.934 57.346 56.400 0.020 0.000 0.824 228 E CB 0.036 29.750 29.700 0.024 0.000 0.756 228 E HN 0.338 nan 8.360 nan 0.000 0.477 229 A N 0.438 123.265 122.820 0.012 0.000 2.307 229 A HA 0.366 4.686 4.320 0.000 0.000 0.218 229 A C 1.505 179.092 177.584 0.005 0.000 1.228 229 A CA 0.445 52.486 52.037 0.007 0.000 0.857 229 A CB -0.357 18.645 19.000 0.003 0.000 0.897 229 A HN 0.256 nan 8.150 nan 0.000 0.495 230 G N -0.167 108.637 108.800 0.008 0.000 2.246 230 G HA2 -0.233 3.727 3.960 0.000 0.000 0.273 230 G HA3 -0.233 3.727 3.960 0.000 0.000 0.273 230 G C -0.065 174.838 174.900 0.005 0.000 1.055 230 G CA 0.501 45.605 45.100 0.007 0.000 0.851 230 G HN 0.521 nan 8.290 nan 0.000 0.500 231 I N 0.497 121.070 120.570 0.005 0.000 2.336 231 I HA 0.302 4.472 4.170 0.000 0.000 0.292 231 I C -0.231 175.888 176.117 0.003 0.000 0.991 231 I CA -0.772 60.529 61.300 0.002 0.000 1.227 231 I CB 1.321 39.321 38.000 -0.001 0.000 1.366 231 I HN 0.027 nan 8.210 nan 0.000 0.466 232 N N 8.445 127.146 118.700 0.002 0.000 2.776 232 N HA 0.378 5.118 4.740 0.000 0.000 0.245 232 N C -0.824 174.685 175.510 -0.001 0.000 1.121 232 N CA -0.367 52.684 53.050 0.002 0.000 0.852 232 N CB 1.547 40.037 38.487 0.005 0.000 1.142 232 N HN 0.397 nan 8.380 nan 0.000 0.514 233 L N 0.096 121.316 121.223 -0.006 0.000 2.399 233 L HA 0.304 4.644 4.340 0.000 0.000 0.266 233 L C 0.906 177.768 176.870 -0.014 0.000 1.114 233 L CA -0.608 54.226 54.840 -0.010 0.000 0.804 233 L CB 1.005 43.056 42.059 -0.014 0.000 1.146 233 L HN 0.260 nan 8.230 nan 0.000 0.451 234 D N 1.504 121.896 120.400 -0.014 0.000 2.390 234 D HA 0.032 4.672 4.640 0.000 0.000 0.249 234 D C 0.964 177.247 176.300 -0.027 0.000 1.144 234 D CA 0.077 54.067 54.000 -0.017 0.000 0.880 234 D CB 1.211 42.004 40.800 -0.012 0.000 1.182 234 D HN 0.443 nan 8.370 nan 0.000 0.451 235 R N 2.844 123.323 120.500 -0.035 0.000 2.070 235 R HA -0.114 4.226 4.340 0.000 0.000 0.232 235 R C 1.876 178.145 176.300 -0.052 0.000 1.138 235 R CA 1.087 57.153 56.100 -0.055 0.000 0.936 235 R CB -0.001 30.257 30.300 -0.070 0.000 0.839 235 R HN 0.556 nan 8.270 nan 0.000 0.429 236 N N -0.335 118.341 118.700 -0.040 0.000 2.104 236 N HA -0.135 4.605 4.740 0.000 0.000 0.190 236 N C 1.678 177.175 175.510 -0.023 0.000 1.024 236 N CA 1.852 54.884 53.050 -0.031 0.000 0.853 236 N CB -0.320 38.154 38.487 -0.021 0.000 1.008 236 N HN 0.247 nan 8.380 nan 0.000 0.424 237 T N 2.301 116.843 114.554 -0.019 0.000 2.737 237 T HA -0.088 4.262 4.350 0.000 0.000 0.265 237 T C 1.998 176.688 174.700 -0.017 0.000 1.038 237 T CA 0.448 62.539 62.100 -0.014 0.000 1.144 237 T CB -0.409 68.453 68.868 -0.011 0.000 0.866 237 T HN 0.061 nan 8.240 nan 0.000 0.434 238 L N 2.026 123.235 121.223 -0.024 0.000 1.978 238 L HA -0.121 4.219 4.340 0.000 0.000 0.218 238 L C 2.608 179.461 176.870 -0.029 0.000 1.075 238 L CA 2.291 57.114 54.840 -0.028 0.000 0.767 238 L CB -1.523 40.513 42.059 -0.038 0.000 0.890 238 L HN 0.256 nan 8.230 nan 0.000 0.434 239 A N -0.306 122.492 122.820 -0.037 0.000 1.852 239 A HA -0.278 4.042 4.320 0.000 0.000 0.217 239 A C 2.474 180.046 177.584 -0.021 0.000 1.215 239 A CA 3.202 55.217 52.037 -0.036 0.000 0.641 239 A CB -1.615 17.360 19.000 -0.042 0.000 0.838 239 A HN 0.717 nan 8.150 nan 0.000 0.450 240 A N -1.440 121.371 122.820 -0.015 0.000 1.908 240 A HA -0.184 4.136 4.320 0.000 0.000 0.218 240 A C 2.325 179.909 177.584 0.000 0.000 1.181 240 A CA 2.096 54.130 52.037 -0.004 0.000 0.627 240 A CB -0.549 18.448 19.000 -0.003 0.000 0.818 240 A HN 0.597 nan 8.150 nan 0.000 0.445 241 M N -0.710 118.887 119.600 -0.004 0.000 2.086 241 M HA -0.144 4.336 4.480 0.000 0.000 0.261 241 M C 2.119 178.418 176.300 -0.002 0.000 1.067 241 M CA 1.585 56.884 55.300 -0.001 0.000 1.116 241 M CB -0.451 32.146 32.600 -0.004 0.000 1.348 241 M HN 0.479 nan 8.290 nan 0.000 0.407 242 L N -0.006 121.211 121.223 -0.010 0.000 1.956 242 L HA -0.294 4.046 4.340 0.000 0.000 0.216 242 L C 2.277 179.144 176.870 -0.005 0.000 1.073 242 L CA 1.586 56.417 54.840 -0.014 0.000 0.762 242 L CB -0.957 41.088 42.059 -0.023 0.000 0.889 242 L HN 0.273 nan 8.230 nan 0.000 0.433 243 I N -0.444 120.128 120.570 0.004 0.000 2.264 243 I HA -0.300 3.870 4.170 0.000 0.000 0.248 243 I C 2.758 178.896 176.117 0.035 0.000 1.111 243 I CA 1.499 62.813 61.300 0.023 0.000 1.382 243 I CB -0.558 37.463 38.000 0.034 0.000 1.060 243 I HN 0.218 nan 8.210 nan 0.000 0.418 244 R N 1.347 121.865 120.500 0.029 0.000 2.070 244 R HA -0.178 4.162 4.340 0.000 0.000 0.232 244 R C 2.068 178.388 176.300 0.033 0.000 1.138 244 R CA 1.834 57.956 56.100 0.037 0.000 0.936 244 R CB -0.318 30.000 30.300 0.029 0.000 0.839 244 R HN 0.400 nan 8.270 nan 0.000 0.429 245 E N 0.495 120.707 120.200 0.019 0.000 2.338 245 E HA -0.162 4.188 4.350 0.000 0.000 0.197 245 E C 2.096 178.695 176.600 -0.002 0.000 1.007 245 E CA 0.842 57.251 56.400 0.016 0.000 0.849 245 E CB 0.003 29.711 29.700 0.013 0.000 0.774 245 E HN 0.459 nan 8.360 nan 0.000 0.506 246 L N 0.430 121.642 121.223 -0.019 0.000 2.131 246 L HA -0.063 4.277 4.340 0.000 0.000 0.206 246 L C 2.597 179.413 176.870 -0.091 0.000 1.087 246 L CA 0.707 55.503 54.840 -0.074 0.000 0.767 246 L CB -0.200 41.813 42.059 -0.075 0.000 0.917 246 L HN -0.001 nan 8.230 nan 0.000 0.441 247 R N 0.199 120.712 120.500 0.021 0.000 2.096 247 R HA -0.198 4.142 4.340 0.000 0.000 0.240 247 R C 2.402 178.750 176.300 0.080 0.000 1.139 247 R CA 1.549 57.727 56.100 0.131 0.000 0.952 247 R CB -0.709 29.706 30.300 0.192 0.000 0.854 247 R HN 0.348 nan 8.270 nan 0.000 0.436 248 A N 1.173 124.029 122.820 0.060 0.000 1.940 248 A HA -0.151 4.169 4.320 0.000 0.000 0.219 248 A C 2.312 179.926 177.584 0.050 0.000 1.176 248 A CA 1.931 54.007 52.037 0.065 0.000 0.631 248 A CB -0.525 18.509 19.000 0.056 0.000 0.814 248 A HN 0.446 nan 8.150 nan 0.000 0.446 249 A N -1.093 121.729 122.820 0.002 0.000 2.030 249 A HA 0.306 4.626 4.320 0.000 0.000 0.215 249 A C 1.960 179.500 177.584 -0.074 0.000 1.164 249 A CA 0.752 52.811 52.037 0.037 0.000 0.697 249 A CB -0.332 18.687 19.000 0.033 0.000 0.827 249 A HN 0.420 nan 8.150 nan 0.000 0.457 250 L N -0.301 120.715 121.223 -0.344 0.000 2.376 250 L HA -0.111 4.229 4.340 0.000 0.000 0.219 250 L C 2.270 178.893 176.870 -0.413 0.000 1.133 250 L CA 0.796 55.175 54.840 -0.768 0.000 0.816 250 L CB -0.293 40.676 42.059 -1.815 0.000 0.933 250 L HN 0.492 nan 8.230 nan 0.000 0.449 251 E N -0.079 120.099 120.200 -0.037 0.000 2.008 251 E HA -0.224 4.126 4.350 0.000 0.000 0.191 251 E C 2.006 178.710 176.600 0.173 0.000 0.986 251 E CA 0.701 57.254 56.400 0.254 0.000 0.807 251 E CB -0.309 29.538 29.700 0.245 0.000 0.766 251 E HN 0.122 nan 8.360 nan 0.000 0.450 252 L N 1.124 122.437 121.223 0.150 0.000 2.103 252 L HA -0.218 4.122 4.340 0.000 0.000 0.215 252 L C 2.094 179.101 176.870 0.228 0.000 1.080 252 L CA 1.665 56.604 54.840 0.165 0.000 0.764 252 L CB -0.856 41.304 42.059 0.168 0.000 0.890 252 L HN 0.113 nan 8.230 nan 0.000 0.435 253 F N 0.810 120.797 119.950 0.063 0.000 2.060 253 F HA -0.196 4.331 4.527 0.000 0.000 0.295 253 F C 2.602 178.425 175.800 0.038 0.000 1.120 253 F CA 2.015 60.038 58.000 0.038 0.000 1.205 253 F CB -0.727 38.193 39.000 -0.135 0.000 0.986 253 F HN 0.282 nan 8.300 nan 0.000 0.470 254 E N -0.273 119.926 120.200 -0.001 0.000 2.136 254 E HA -0.351 3.999 4.350 0.000 0.000 0.202 254 E C 2.105 178.667 176.600 -0.064 0.000 1.019 254 E CA 2.247 58.640 56.400 -0.010 0.000 0.819 254 E CB -0.169 29.683 29.700 0.254 0.000 0.739 254 E HN 0.719 nan 8.360 nan 0.000 0.458 255 Q N -0.864 118.937 119.800 0.002 0.000 2.187 255 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 255 Q C 1.169 177.147 176.000 -0.036 0.000 0.957 255 Q CA 1.230 57.031 55.803 -0.003 0.000 0.857 255 Q CB 0.171 28.929 28.738 0.033 0.000 0.929 255 Q HN 0.305 nan 8.270 nan 0.000 0.453 256 E N -0.081 120.098 120.200 -0.036 0.000 2.603 256 E HA 0.282 4.632 4.350 0.000 0.000 0.224 256 E C 0.475 177.068 176.600 -0.012 0.000 0.896 256 E CA 0.069 56.462 56.400 -0.012 0.000 1.224 256 E CB 1.457 31.189 29.700 0.053 0.000 1.206 256 E HN 0.336 nan 8.360 nan 0.000 0.576 257 G N 1.787 110.504 108.800 -0.139 0.000 2.632 257 G HA2 -0.309 3.651 3.960 0.000 0.000 0.224 257 G HA3 -0.309 3.651 3.960 0.000 0.000 0.224 257 G C 0.498 175.747 174.900 0.582 0.000 1.341 257 G CA -0.203 44.929 45.100 0.053 0.000 0.880 257 G HN 0.088 nan 8.290 nan 0.000 0.566 258 L N 0.857 122.377 121.223 0.495 0.000 2.275 258 L HA 0.049 4.389 4.340 0.000 0.000 0.215 258 L C 3.450 180.523 176.870 0.338 0.000 1.119 258 L CA 1.754 56.851 54.840 0.429 0.000 0.790 258 L CB -1.151 41.044 42.059 0.226 0.000 0.919 258 L HN 1.014 nan 8.230 nan 0.000 0.443 259 A N 1.338 124.281 122.820 0.205 0.000 1.984 259 A HA -0.230 4.090 4.320 0.000 0.000 0.224 259 A C -0.091 177.513 177.584 0.033 0.000 1.256 259 A CA 2.554 54.650 52.037 0.099 0.000 0.679 259 A CB -1.934 17.106 19.000 0.068 0.000 0.829 259 A HN 0.377 nan 8.150 nan 0.000 0.483 260 P HA 0.077 nan 4.420 nan 0.000 0.235 260 P C 0.517 177.522 177.300 -0.490 0.000 1.177 260 P CA 0.752 63.674 63.100 -0.297 0.000 0.785 260 P CB -0.038 31.408 31.700 -0.424 0.000 0.885 261 Y N -0.401 119.945 120.300 0.076 0.000 2.788 261 Y HA 0.125 4.675 4.550 0.000 0.000 0.224 261 Y C 2.358 178.323 175.900 0.108 0.000 0.961 261 Y CA -0.047 58.106 58.100 0.088 0.000 1.023 261 Y CB -1.327 37.177 38.460 0.074 0.000 1.053 261 Y HN -0.387 nan 8.280 nan 0.000 0.465 262 L N -1.054 120.346 121.223 0.294 0.000 3.445 262 L HA -0.535 3.805 4.340 0.000 0.000 0.054 262 L C 1.911 178.908 176.870 0.212 0.000 4.411 262 L CA 1.899 56.864 54.840 0.209 0.000 0.544 262 L CB -1.781 40.351 42.059 0.122 0.000 3.531 262 L HN 0.338 nan 8.230 nan 0.000 0.693 263 S N -1.345 114.436 115.700 0.134 0.000 2.383 263 S HA -0.099 4.371 4.470 0.000 0.000 0.227 263 S C 1.752 176.426 174.600 0.123 0.000 1.026 263 S CA 1.622 59.885 58.200 0.106 0.000 0.981 263 S CB -0.167 63.066 63.200 0.054 0.000 0.818 263 S HN 0.295 nan 8.310 nan 0.000 0.472 264 R N 0.356 120.940 120.500 0.141 0.000 2.103 264 R HA -0.151 4.189 4.340 0.000 0.000 0.234 264 R C 2.197 178.605 176.300 0.179 0.000 1.132 264 R CA 1.872 58.061 56.100 0.149 0.000 0.925 264 R CB -0.512 29.904 30.300 0.193 0.000 0.842 264 R HN 0.538 nan 8.270 nan 0.000 0.430 265 W N 2.632 123.992 121.300 0.101 0.000 2.304 265 W HA -0.326 4.334 4.660 0.000 0.000 0.315 265 W C 1.567 178.126 176.519 0.067 0.000 1.233 265 W CA 2.449 59.847 57.345 0.089 0.000 1.261 265 W CB -0.189 29.336 29.460 0.109 0.000 1.150 265 W HN 0.273 nan 8.180 nan 0.000 0.494 266 E N 0.507 120.862 120.200 0.259 0.000 2.085 266 E HA -0.292 4.058 4.350 0.000 0.000 0.194 266 E C 2.048 178.632 176.600 -0.027 0.000 0.994 266 E CA 1.744 58.224 56.400 0.133 0.000 0.801 266 E CB -0.935 28.851 29.700 0.144 0.000 0.743 266 E HN 0.194 nan 8.360 nan 0.000 0.453 267 K N 0.479 120.864 120.400 -0.024 0.000 2.504 267 K HA 0.014 4.334 4.320 0.000 0.000 0.195 267 K C 1.316 177.845 176.600 -0.118 0.000 1.036 267 K CA 0.518 56.773 56.287 -0.054 0.000 0.984 267 K CB 0.211 32.698 32.500 -0.022 0.000 0.788 267 K HN 0.217 nan 8.250 nan 0.000 0.488 268 L N -0.135 120.960 121.223 -0.214 0.000 2.781 268 L HA 0.138 4.478 4.340 0.000 0.000 0.245 268 L C 0.231 176.834 176.870 -0.446 0.000 1.118 268 L CA -0.415 54.258 54.840 -0.279 0.000 0.918 268 L CB 0.449 42.354 42.059 -0.256 0.000 1.246 268 L HN 0.091 nan 8.230 nan 0.000 0.526 269 D N 1.040 121.077 120.400 -0.606 0.000 2.434 269 D HA -0.115 4.525 4.640 0.000 0.000 0.252 269 D C 0.794 176.910 176.300 -0.305 0.000 1.185 269 D CA 0.467 54.087 54.000 -0.633 0.000 0.886 269 D CB 1.103 41.589 40.800 -0.523 0.000 1.148 269 D HN 0.035 nan 8.370 nan 0.000 0.483 270 N N 2.769 121.291 118.700 -0.296 0.000 2.331 270 N HA -0.109 4.631 4.740 0.000 0.000 0.180 270 N C 0.742 175.954 175.510 -0.497 0.000 1.019 270 N CA 1.015 53.812 53.050 -0.421 0.000 0.881 270 N CB 0.017 38.135 38.487 -0.614 0.000 0.972 270 N HN 0.342 nan 8.380 nan 0.000 0.435 271 F N -0.330 119.556 119.950 -0.107 0.000 2.661 271 F HA 0.377 4.904 4.527 0.000 0.000 0.306 271 F C 0.472 176.261 175.800 -0.019 0.000 1.094 271 F CA -0.695 57.270 58.000 -0.058 0.000 1.254 271 F CB 0.113 39.083 39.000 -0.052 0.000 1.040 271 F HN -0.054 nan 8.300 nan 0.000 0.562 272 I N 1.538 122.178 120.570 0.116 0.000 2.752 272 I HA -0.062 4.108 4.170 0.000 0.000 0.287 272 I C 0.437 176.593 176.117 0.064 0.000 1.188 272 I CA 0.503 61.862 61.300 0.098 0.000 1.427 272 I CB 0.244 38.288 38.000 0.073 0.000 1.365 272 I HN 0.300 nan 8.210 nan 0.000 0.585 273 N N 4.572 123.309 118.700 0.063 0.000 2.747 273 N HA -0.191 4.549 4.740 0.000 0.000 0.249 273 N C -1.048 174.491 175.510 0.049 0.000 1.107 273 N CA 0.810 53.887 53.050 0.046 0.000 0.707 273 N CB -0.858 37.647 38.487 0.029 0.000 1.054 273 N HN 0.605 nan 8.380 nan 0.000 0.555 274 R N -0.767 119.779 120.500 0.076 0.000 2.836 274 R HA 0.561 4.901 4.340 0.000 0.000 0.269 274 R C -2.926 173.435 176.300 0.102 0.000 1.010 274 R CA -1.657 54.497 56.100 0.090 0.000 0.930 274 R CB 1.500 31.873 30.300 0.121 0.000 1.218 274 R HN -0.149 nan 8.270 nan 0.000 0.473 275 P HA 0.130 nan 4.420 nan 0.000 0.281 275 P C -0.359 177.021 177.300 0.133 0.000 1.252 275 P CA -0.281 62.883 63.100 0.107 0.000 0.778 275 P CB 1.175 32.929 31.700 0.089 0.000 0.895 276 V N 0.570 120.554 119.914 0.118 0.000 3.065 276 V HA 0.713 4.833 4.120 0.000 0.000 0.312 276 V C -1.444 174.620 176.094 -0.049 0.000 1.412 276 V CA -1.015 61.295 62.300 0.017 0.000 1.039 276 V CB 2.032 33.783 31.823 -0.120 0.000 1.077 276 V HN 0.341 nan 8.190 nan 0.000 0.473 277 K N 0.773 121.024 120.400 -0.248 0.000 2.615 277 K HA 0.672 4.992 4.320 0.000 0.000 0.249 277 K C -1.872 174.509 176.600 -0.365 0.000 0.977 277 K CA -0.533 55.493 56.287 -0.435 0.000 0.833 277 K CB 1.886 34.009 32.500 -0.627 0.000 1.208 277 K HN 0.936 nan 8.250 nan 0.000 0.443 278 L N 4.504 125.492 121.223 -0.392 0.000 2.317 278 L HA 0.720 5.060 4.340 0.000 0.000 0.281 278 L C -1.585 175.122 176.870 -0.271 0.000 1.024 278 L CA -0.212 54.421 54.840 -0.346 0.000 0.810 278 L CB 1.206 42.950 42.059 -0.524 0.000 1.240 278 L HN 0.553 nan 8.230 nan 0.000 0.427 279 I N 5.914 126.385 120.570 -0.164 0.000 2.571 279 I HA 0.346 4.516 4.170 0.000 0.000 0.286 279 I C -1.109 174.987 176.117 -0.036 0.000 1.134 279 I CA -0.201 61.038 61.300 -0.101 0.000 1.052 279 I CB 1.821 39.763 38.000 -0.098 0.000 1.237 279 I HN 0.489 nan 8.210 nan 0.000 0.435 280 I N 6.667 127.239 120.570 0.003 0.000 2.306 280 I HA 0.688 4.858 4.170 0.000 0.000 0.288 280 I C 0.954 177.080 176.117 0.016 0.000 1.036 280 I CA 0.518 61.834 61.300 0.026 0.000 1.221 280 I CB -0.305 37.731 38.000 0.060 0.000 1.385 280 I HN 0.851 nan 8.210 nan 0.000 0.472 281 G N 6.510 115.314 108.800 0.006 0.000 4.951 281 G HA2 -0.309 3.651 3.960 0.000 0.000 0.295 281 G HA3 -0.309 3.651 3.960 0.000 0.000 0.295 281 G C 0.551 175.449 174.900 -0.002 0.000 1.540 281 G CA 0.505 45.608 45.100 0.005 0.000 1.044 281 G HN 0.702 nan 8.290 nan 0.000 0.731 282 D N 0.321 120.720 120.400 -0.002 0.000 2.525 282 D HA 0.130 4.770 4.640 0.000 0.000 0.231 282 D C 0.392 176.684 176.300 -0.013 0.000 1.216 282 D CA 0.126 54.121 54.000 -0.008 0.000 0.813 282 D CB 0.098 40.898 40.800 -0.001 0.000 1.108 282 D HN 0.368 nan 8.370 nan 0.000 0.524 283 K N 1.530 121.926 120.400 -0.006 0.000 2.284 283 K HA 0.206 4.526 4.320 0.000 0.000 0.287 283 K C -0.677 175.903 176.600 -0.033 0.000 1.081 283 K CA -0.183 56.103 56.287 -0.001 0.000 0.910 283 K CB 1.122 33.639 32.500 0.029 0.000 1.088 283 K HN 0.097 nan 8.250 nan 0.000 0.478 284 E N 3.714 123.883 120.200 -0.052 0.000 2.052 284 E HA 0.156 4.506 4.350 0.000 0.000 0.283 284 E C -0.720 175.818 176.600 -0.102 0.000 1.071 284 E CA -0.279 56.046 56.400 -0.125 0.000 0.851 284 E CB 0.387 30.003 29.700 -0.139 0.000 1.066 284 E HN 0.345 nan 8.360 nan 0.000 0.396 285 I N 3.732 124.187 120.570 -0.192 0.000 2.354 285 I HA 0.322 4.492 4.170 0.000 0.000 0.292 285 I C -0.493 175.513 176.117 -0.185 0.000 0.989 285 I CA -0.274 60.920 61.300 -0.176 0.000 1.188 285 I CB 0.837 38.606 38.000 -0.385 0.000 1.342 285 I HN 0.383 nan 8.210 nan 0.000 0.457 286 F N 4.053 123.930 119.950 -0.121 0.000 2.495 286 F HA 0.816 5.343 4.527 0.000 0.000 0.327 286 F C 0.691 176.450 175.800 -0.068 0.000 1.103 286 F CA -0.139 57.806 58.000 -0.093 0.000 0.949 286 F CB 2.005 40.978 39.000 -0.045 0.000 1.142 286 F HN 0.658 nan 8.300 nan 0.000 0.457 287 G N 3.926 112.876 108.800 0.251 0.000 2.513 287 G HA2 0.226 4.186 3.960 0.000 0.000 0.182 287 G HA3 0.226 4.186 3.960 0.000 0.000 0.182 287 G C -1.822 173.123 174.900 0.076 0.000 1.190 287 G CA -0.826 44.340 45.100 0.110 0.000 0.987 287 G HN 0.511 nan 8.290 nan 0.000 0.479 288 I N 0.817 121.418 120.570 0.051 0.000 2.545 288 I HA 0.544 4.715 4.170 0.000 0.000 0.292 288 I C 0.063 176.201 176.117 0.035 0.000 1.040 288 I CA -0.805 60.522 61.300 0.045 0.000 1.068 288 I CB 2.191 40.218 38.000 0.045 0.000 1.251 288 I HN 0.375 nan 8.210 nan 0.000 0.424 289 S N 4.056 119.778 115.700 0.037 0.000 2.523 289 S HA 0.349 4.819 4.470 0.000 0.000 0.275 289 S C 0.569 175.198 174.600 0.048 0.000 1.281 289 S CA -0.492 57.727 58.200 0.032 0.000 1.050 289 S CB 0.290 63.529 63.200 0.064 0.000 0.937 289 S HN 0.468 nan 8.310 nan 0.000 0.492 290 R N 2.882 123.405 120.500 0.037 0.000 2.596 290 R HA 0.304 4.645 4.340 0.000 0.000 0.369 290 R C 1.095 177.422 176.300 0.045 0.000 1.042 290 R CA 0.433 56.558 56.100 0.042 0.000 1.120 290 R CB -0.071 30.252 30.300 0.037 0.000 1.353 290 R HN 0.940 nan 8.270 nan 0.000 0.564 291 G N 1.666 110.500 108.800 0.057 0.000 2.513 291 G HA2 -0.268 3.692 3.960 0.000 0.000 0.227 291 G HA3 -0.268 3.692 3.960 0.000 0.000 0.227 291 G C -0.426 174.418 174.900 -0.093 0.000 1.176 291 G CA -0.196 44.968 45.100 0.106 0.000 0.967 291 G HN 0.263 nan 8.290 nan 0.000 0.587 292 I N -0.855 119.635 120.570 -0.133 0.000 2.892 292 I HA 0.790 4.960 4.170 0.000 0.000 0.306 292 I C -0.344 175.675 176.117 -0.163 0.000 1.078 292 I CA -0.763 60.340 61.300 -0.329 0.000 1.032 292 I CB 2.239 39.895 38.000 -0.573 0.000 1.229 292 I HN 0.840 nan 8.210 nan 0.000 0.435 293 D N 2.954 123.263 120.400 -0.153 0.000 2.385 293 D HA 0.188 4.828 4.640 0.000 0.000 0.254 293 D C 0.531 176.803 176.300 -0.046 0.000 1.053 293 D CA -0.710 53.244 54.000 -0.077 0.000 0.992 293 D CB 1.586 42.343 40.800 -0.072 0.000 1.145 293 D HN 0.833 nan 8.370 nan 0.000 0.523 294 K N -0.490 119.900 120.400 -0.017 0.000 2.520 294 K HA -0.206 4.114 4.320 0.000 0.000 0.197 294 K C 0.614 177.227 176.600 0.022 0.000 1.044 294 K CA 1.302 57.596 56.287 0.010 0.000 0.938 294 K CB -0.190 32.318 32.500 0.014 0.000 0.767 294 K HN 0.135 nan 8.250 nan 0.000 0.481 295 Q N 0.039 119.844 119.800 0.009 0.000 2.206 295 Q HA 0.243 4.583 4.340 0.000 0.000 0.265 295 Q C 0.270 176.296 176.000 0.043 0.000 0.866 295 Q CA 0.414 56.235 55.803 0.030 0.000 1.073 295 Q CB 0.950 29.701 28.738 0.021 0.000 1.165 295 Q HN 0.507 nan 8.270 nan 0.000 0.465 296 G N -0.122 108.688 108.800 0.017 0.000 2.244 296 G HA2 -0.318 3.642 3.960 0.000 0.000 0.274 296 G HA3 -0.318 3.642 3.960 0.000 0.000 0.274 296 G C 0.321 175.330 174.900 0.182 0.000 1.002 296 G CA 0.382 45.511 45.100 0.049 0.000 0.740 296 G HN 0.615 nan 8.290 nan 0.000 0.516 297 A N -0.712 122.118 122.820 0.017 0.000 2.340 297 A HA 0.728 5.048 4.320 0.000 0.000 0.268 297 A C 0.446 177.779 177.584 -0.419 0.000 1.100 297 A CA -0.119 51.889 52.037 -0.049 0.000 0.803 297 A CB 0.854 19.827 19.000 -0.045 0.000 1.043 297 A HN 1.536 nan 8.150 nan 0.000 0.488 298 L N 2.549 123.309 121.223 -0.771 0.000 2.397 298 L HA 0.396 4.736 4.340 0.000 0.000 0.271 298 L C -0.502 176.247 176.870 -0.202 0.000 1.148 298 L CA 0.213 54.471 54.840 -0.970 0.000 0.825 298 L CB 0.256 41.602 42.059 -1.188 0.000 1.117 298 L HN 0.553 nan 8.230 nan 0.000 0.456 299 L N 6.459 127.579 121.223 -0.171 0.000 2.272 299 L HA 0.451 4.791 4.340 0.000 0.000 0.289 299 L C -0.730 176.224 176.870 0.140 0.000 1.032 299 L CA -0.563 54.300 54.840 0.039 0.000 0.810 299 L CB 1.470 43.522 42.059 -0.012 0.000 1.205 299 L HN 0.614 nan 8.230 nan 0.000 0.422 300 L N 4.004 125.483 121.223 0.427 0.000 2.385 300 L HA 0.400 4.740 4.340 0.000 0.000 0.273 300 L C -0.314 176.730 176.870 0.290 0.000 0.990 300 L CA -0.221 54.809 54.840 0.316 0.000 0.821 300 L CB 2.262 44.410 42.059 0.148 0.000 1.279 300 L HN 0.642 nan 8.230 nan 0.000 0.412 301 E N 3.406 123.698 120.200 0.154 0.000 2.166 301 E HA 0.583 4.933 4.350 0.000 0.000 0.275 301 E C -1.650 175.022 176.600 0.120 0.000 0.941 301 E CA -0.679 55.795 56.400 0.123 0.000 0.784 301 E CB 1.438 31.182 29.700 0.073 0.000 1.115 301 E HN 0.547 nan 8.360 nan 0.000 0.399 302 Q N 3.511 123.384 119.800 0.122 0.000 2.337 302 Q HA 0.215 4.555 4.340 0.000 0.000 0.260 302 Q C -1.503 174.538 176.000 0.067 0.000 0.982 302 Q CA -0.620 55.245 55.803 0.103 0.000 0.734 302 Q CB 1.450 30.279 28.738 0.151 0.000 1.272 302 Q HN 0.732 nan 8.270 nan 0.000 0.461 303 D N 2.202 122.628 120.400 0.044 0.000 3.908 303 D HA -0.180 4.460 4.640 0.000 0.000 0.237 303 D C 0.497 176.813 176.300 0.027 0.000 1.091 303 D CA 1.202 55.219 54.000 0.028 0.000 1.147 303 D CB -0.806 40.008 40.800 0.024 0.000 0.857 303 D HN 1.180 nan 8.370 nan 0.000 0.410 304 G N 2.688 111.502 108.800 0.024 0.000 2.429 304 G HA2 -0.273 3.687 3.960 0.000 0.000 0.314 304 G HA3 -0.273 3.687 3.960 0.000 0.000 0.314 304 G C 0.643 175.557 174.900 0.022 0.000 0.957 304 G CA 0.919 46.031 45.100 0.020 0.000 0.806 304 G HN 0.778 nan 8.290 nan 0.000 0.511 305 I N 0.038 120.629 120.570 0.034 0.000 2.448 305 I HA 0.364 4.534 4.170 0.000 0.000 0.281 305 I C -0.193 175.956 176.117 0.053 0.000 1.027 305 I CA -1.071 60.249 61.300 0.032 0.000 1.111 305 I CB 1.393 39.408 38.000 0.026 0.000 1.236 305 I HN -0.134 nan 8.210 nan 0.000 0.452 306 I N 6.816 127.407 120.570 0.034 0.000 2.428 306 I HA 0.375 4.545 4.170 0.000 0.000 0.289 306 I C 0.079 176.190 176.117 -0.011 0.000 1.019 306 I CA 0.085 61.409 61.300 0.041 0.000 1.351 306 I CB 0.683 38.696 38.000 0.022 0.000 1.412 306 I HN 0.364 nan 8.210 nan 0.000 0.513 307 K N 6.829 127.218 120.400 -0.018 0.000 2.551 307 K HA 0.616 4.937 4.320 0.000 0.000 0.269 307 K C -2.928 173.435 176.600 -0.395 0.000 0.949 307 K CA -1.867 54.268 56.287 -0.252 0.000 0.849 307 K CB 2.349 34.577 32.500 -0.455 0.000 1.411 307 K HN 0.060 nan 8.250 nan 0.000 0.432 308 P HA 0.458 nan 4.420 nan 0.000 0.286 308 P C -1.393 175.460 177.300 -0.745 0.000 1.261 308 P CA -0.400 62.438 63.100 -0.437 0.000 0.821 308 P CB 0.462 32.027 31.700 -0.224 0.000 1.013 309 W N 2.068 123.307 121.300 -0.100 0.000 3.326 309 W HA 0.418 5.078 4.660 0.000 0.000 0.333 309 W C -0.284 176.262 176.519 0.047 0.000 1.108 309 W CA -0.406 56.917 57.345 -0.036 0.000 1.245 309 W CB 0.434 29.870 29.460 -0.039 0.000 1.331 309 W HN 0.055 nan 8.180 nan 0.000 0.464 310 M N 3.777 123.550 119.600 0.288 0.000 3.179 310 M HA 0.525 5.005 4.480 0.000 0.000 0.267 310 M C 0.436 176.892 176.300 0.260 0.000 1.212 310 M CA 0.235 55.718 55.300 0.304 0.000 1.105 310 M CB 0.036 32.743 32.600 0.178 0.000 1.211 310 M HN 0.672 nan 8.290 nan 0.000 0.541 311 G N -1.012 107.974 108.800 0.309 0.000 2.489 311 G HA2 0.597 4.557 3.960 0.000 0.000 0.291 311 G HA3 0.597 4.557 3.960 0.000 0.000 0.291 311 G C -0.629 174.363 174.900 0.152 0.000 1.487 311 G CA 0.068 45.273 45.100 0.175 0.000 0.795 311 G HN 0.557 nan 8.290 nan 0.000 0.513 312 G N -0.609 108.229 108.800 0.064 0.000 2.526 312 G HA2 0.351 4.311 3.960 0.000 0.000 0.250 312 G HA3 0.351 4.311 3.960 0.000 0.000 0.250 312 G C -0.669 174.226 174.900 -0.007 0.000 1.289 312 G CA 0.279 45.392 45.100 0.021 0.000 0.947 312 G HN 1.033 nan 8.290 nan 0.000 0.517 313 E N -1.304 118.873 120.200 -0.038 0.000 2.256 313 E HA 0.653 5.003 4.350 0.000 0.000 0.267 313 E C -0.990 175.551 176.600 -0.099 0.000 0.892 313 E CA -0.882 55.482 56.400 -0.060 0.000 0.775 313 E CB 1.886 31.555 29.700 -0.053 0.000 1.207 313 E HN 0.606 nan 8.360 nan 0.000 0.420 314 I N 2.703 123.200 120.570 -0.121 0.000 2.330 314 I HA 0.388 4.558 4.170 0.000 0.000 0.289 314 I C -0.969 174.956 176.117 -0.319 0.000 1.001 314 I CA -0.159 61.006 61.300 -0.226 0.000 1.193 314 I CB 0.597 38.486 38.000 -0.186 0.000 1.345 314 I HN 0.452 nan 8.210 nan 0.000 0.461 315 S N 6.773 122.291 115.700 -0.303 0.000 2.759 315 S HA 0.722 5.192 4.470 0.000 0.000 0.310 315 S C -0.463 173.967 174.600 -0.283 0.000 1.123 315 S CA -0.722 57.334 58.200 -0.239 0.000 0.959 315 S CB 1.932 65.061 63.200 -0.117 0.000 1.172 315 S HN 0.636 nan 8.310 nan 0.000 0.539 316 L N 0.760 121.931 121.223 -0.088 0.000 2.365 316 L HA 0.801 5.141 4.340 0.000 0.000 0.267 316 L C -0.190 176.728 176.870 0.080 0.000 1.033 316 L CA -0.662 54.198 54.840 0.034 0.000 0.802 316 L CB 1.249 43.503 42.059 0.324 0.000 1.267 316 L HN 0.789 nan 8.230 nan 0.000 0.457 317 R N 0.000 120.591 120.500 0.151 0.000 2.786 317 R HA 0.000 4.340 4.340 0.000 0.000 0.208 317 R CA 0.000 56.242 56.100 0.237 0.000 0.921 317 R CB 0.000 30.575 30.300 0.458 0.000 0.687 317 R HN 0.000 nan 8.270 nan 0.000 0.535