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 1vpb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITDENKKLA QWAMDYALKN GCQAAKVLLY SSSNTSFELR DXXMDRLQQA DATA SEQUENCE SEGGLSLSLY VDGRYGSIST NRLNRKELET FIKNGIDSTR YLAKDEARVL DATA SEQUENCE ADPSRYYKGG KPDLKLYDAK FASLNPDDKI EMAKAVAEEA LGKDERIISV DATA SEQUENCE GSSYGDGEDF AYRLISNGFE GETKSTWYSL SADITIRGEG EARPSAYWYE DATA SEQUENCE SSLYMNDLIK KGIGQKALER VLRKLGQKKV QSGKYTMVVD PMNSSRLLSP DATA SEQUENCE MISALNGSAL QQKNSFLLNK LNEKIASDRL TLTDEPHLVK ASGARYFDNE DATA SEQUENCE GIATERRSIF DKGVLNTYFI DTYNAKKMGV DPTISGSSIL VMETGDKNLD DATA SEQUENCE GLIAGVEKGI LVTGFNGGNN NSSTGDFSYG IEGFLIENGK LTQPVSEMNV DATA SEQUENCE TGNLITLWNS LVATGNDPRL NSSWRIPSLV FEGVDFSGL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.913 176.300 -0.645 0.000 1.140 1 M CA 0.000 54.940 55.300 -0.600 0.000 0.988 1 M CB 0.000 32.452 32.600 -0.247 0.000 1.302 2 I N 2.603 122.920 120.570 -0.422 0.000 2.352 2 I HA 0.359 4.531 4.170 0.004 0.000 0.290 2 I C 0.519 176.490 176.117 -0.243 0.000 1.036 2 I CA -0.100 61.027 61.300 -0.289 0.000 1.336 2 I CB 1.717 39.627 38.000 -0.149 0.000 1.407 2 I HN 0.838 nan 8.210 nan 0.000 0.497 3 T N 0.964 115.382 114.554 -0.227 0.000 2.816 3 T HA 0.167 4.519 4.350 0.004 0.000 0.282 3 T C 0.810 175.396 174.700 -0.189 0.000 0.993 3 T CA -0.721 61.270 62.100 -0.182 0.000 0.994 3 T CB 1.175 69.952 68.868 -0.150 0.000 1.025 3 T HN 0.440 nan 8.240 nan 0.000 0.529 4 D N -0.085 120.227 120.400 -0.146 0.000 2.144 4 D HA -0.065 4.577 4.640 0.004 0.000 0.199 4 D C 2.166 178.393 176.300 -0.121 0.000 0.984 4 D CA 1.079 54.999 54.000 -0.133 0.000 0.834 4 D CB -0.410 40.337 40.800 -0.089 0.000 0.955 4 D HN 0.652 nan 8.370 nan 0.000 0.465 5 E N 0.490 120.625 120.200 -0.108 0.000 2.051 5 E HA -0.157 4.196 4.350 0.004 0.000 0.192 5 E C 1.795 178.334 176.600 -0.102 0.000 0.991 5 E CA 1.276 57.620 56.400 -0.094 0.000 0.799 5 E CB -0.512 29.134 29.700 -0.091 0.000 0.748 5 E HN 0.488 nan 8.360 nan 0.000 0.449 6 N N -0.209 118.413 118.700 -0.131 0.000 2.061 6 N HA -0.178 4.564 4.740 0.004 0.000 0.193 6 N C 2.109 177.537 175.510 -0.137 0.000 1.030 6 N CA 1.728 54.699 53.050 -0.131 0.000 0.856 6 N CB -0.212 38.173 38.487 -0.169 0.000 1.023 6 N HN 0.242 nan 8.380 nan 0.000 0.424 7 K N 0.867 121.109 120.400 -0.263 0.000 2.057 7 K HA -0.085 4.237 4.320 0.004 0.000 0.207 7 K C 2.231 178.815 176.600 -0.027 0.000 1.049 7 K CA 0.951 57.028 56.287 -0.350 0.000 0.931 7 K CB 0.011 32.157 32.500 -0.591 0.000 0.714 7 K HN -0.034 nan 8.250 nan 0.000 0.440 8 K N 0.851 121.236 120.400 -0.025 0.000 2.147 8 K HA -0.094 4.229 4.320 0.004 0.000 0.205 8 K C 2.019 178.692 176.600 0.122 0.000 1.049 8 K CA 1.041 57.360 56.287 0.052 0.000 0.936 8 K CB -0.535 31.974 32.500 0.014 0.000 0.722 8 K HN 0.213 nan 8.250 nan 0.000 0.446 9 L N 0.539 121.808 121.223 0.075 0.000 2.056 9 L HA 0.089 4.431 4.340 0.004 0.000 0.207 9 L C 2.290 179.315 176.870 0.258 0.000 1.078 9 L CA 2.162 57.076 54.840 0.123 0.000 0.749 9 L CB -0.878 41.192 42.059 0.018 0.000 0.901 9 L HN 0.206 nan 8.230 nan 0.000 0.433 10 A N -1.015 121.936 122.820 0.219 0.000 1.933 10 A HA -0.236 4.086 4.320 0.004 0.000 0.218 10 A C 2.207 179.942 177.584 0.251 0.000 1.175 10 A CA 1.788 53.986 52.037 0.267 0.000 0.628 10 A CB -0.545 18.678 19.000 0.372 0.000 0.814 10 A HN 0.653 nan 8.150 nan 0.000 0.444 11 Q N -2.116 117.835 119.800 0.252 0.000 2.119 11 Q HA -0.190 4.152 4.340 0.004 0.000 0.201 11 Q C 1.862 177.971 176.000 0.182 0.000 0.972 11 Q CA 1.540 57.457 55.803 0.189 0.000 0.847 11 Q CB -0.261 28.580 28.738 0.171 0.000 0.903 11 Q HN 0.901 nan 8.270 nan 0.000 0.433 12 W N 0.981 122.324 121.300 0.072 0.000 2.358 12 W HA -0.178 4.485 4.660 0.004 0.000 0.303 12 W C 2.132 178.716 176.519 0.108 0.000 1.208 12 W CA 1.785 59.175 57.345 0.074 0.000 1.274 12 W CB -0.270 29.216 29.460 0.043 0.000 1.138 12 W HN 0.077 nan 8.180 nan 0.000 0.515 13 A N 0.374 123.295 122.820 0.169 0.000 1.898 13 A HA -0.200 4.122 4.320 0.004 0.000 0.216 13 A C 1.944 179.465 177.584 -0.105 0.000 1.181 13 A CA 2.091 54.087 52.037 -0.067 0.000 0.620 13 A CB -1.011 18.121 19.000 0.220 0.000 0.819 13 A HN 0.449 nan 8.150 nan 0.000 0.442 14 M N 0.625 120.217 119.600 -0.014 0.000 2.065 14 M HA -0.183 4.299 4.480 0.004 0.000 0.259 14 M C 1.622 177.872 176.300 -0.083 0.000 1.069 14 M CA 2.680 57.968 55.300 -0.021 0.000 1.110 14 M CB -0.735 31.872 32.600 0.012 0.000 1.328 14 M HN 0.467 nan 8.290 nan 0.000 0.405 15 D N -1.552 118.779 120.400 -0.116 0.000 2.123 15 D HA -0.259 4.383 4.640 0.004 0.000 0.196 15 D C 1.986 178.151 176.300 -0.225 0.000 0.992 15 D CA 1.620 55.535 54.000 -0.142 0.000 0.833 15 D CB -0.400 40.334 40.800 -0.111 0.000 0.954 15 D HN 0.571 nan 8.370 nan 0.000 0.455 16 Y N 0.653 120.648 120.300 -0.509 0.000 2.145 16 Y HA -0.130 4.422 4.550 0.004 0.000 0.286 16 Y C 2.219 177.940 175.900 -0.298 0.000 1.145 16 Y CA 1.910 59.692 58.100 -0.530 0.000 1.148 16 Y CB -0.670 37.196 38.460 -0.991 0.000 0.981 16 Y HN 0.064 nan 8.280 nan 0.000 0.507 17 A N 0.218 122.949 122.820 -0.149 0.000 1.908 17 A HA -0.191 4.132 4.320 0.004 0.000 0.218 17 A C 2.267 179.754 177.584 -0.160 0.000 1.181 17 A CA 1.985 53.950 52.037 -0.121 0.000 0.627 17 A CB -1.182 17.798 19.000 -0.033 0.000 0.818 17 A HN 0.559 nan 8.150 nan 0.000 0.445 18 L N -1.172 119.968 121.223 -0.139 0.000 2.141 18 L HA -0.130 4.213 4.340 0.004 0.000 0.209 18 L C 2.345 179.128 176.870 -0.146 0.000 1.094 18 L CA 1.393 56.166 54.840 -0.111 0.000 0.763 18 L CB -0.291 41.720 42.059 -0.080 0.000 0.908 18 L HN 0.336 nan 8.230 nan 0.000 0.437 19 K N -0.403 119.869 120.400 -0.213 0.000 2.418 19 K HA 0.032 4.354 4.320 0.004 0.000 0.195 19 K C 0.753 177.193 176.600 -0.267 0.000 1.035 19 K CA 0.402 56.557 56.287 -0.221 0.000 1.003 19 K CB 0.180 32.537 32.500 -0.240 0.000 0.793 19 K HN 0.264 nan 8.250 nan 0.000 0.494 20 N N -0.437 118.061 118.700 -0.336 0.000 2.291 20 N HA 0.090 4.832 4.740 0.004 0.000 0.244 20 N C 0.322 175.712 175.510 -0.201 0.000 1.216 20 N CA 0.399 53.254 53.050 -0.325 0.000 0.879 20 N CB 1.898 40.049 38.487 -0.560 0.000 1.167 20 N HN 0.313 nan 8.380 nan 0.000 0.515 21 G N -0.141 108.568 108.800 -0.151 0.000 2.672 21 G HA2 -0.179 3.783 3.960 0.004 0.000 0.197 21 G HA3 -0.179 3.783 3.960 0.004 0.000 0.197 21 G C 0.050 174.906 174.900 -0.073 0.000 0.995 21 G CA -0.509 44.528 45.100 -0.105 0.000 0.754 21 G HN 0.317 nan 8.290 nan 0.000 0.505 22 C N 1.897 121.157 119.300 -0.067 0.000 2.499 22 C HA 0.518 4.980 4.460 0.004 0.000 0.386 22 C C 1.806 176.792 174.990 -0.007 0.000 1.293 22 C CA 0.095 59.104 59.018 -0.015 0.000 1.884 22 C CB 0.954 28.697 27.740 0.005 0.000 2.509 22 C HN 0.590 nan 8.230 nan 0.000 0.566 23 Q N 1.607 121.422 119.800 0.023 0.000 2.230 23 Q HA 0.201 4.543 4.340 0.004 0.000 0.202 23 Q C 0.710 176.711 176.000 0.001 0.000 0.963 23 Q CA 1.196 57.005 55.803 0.011 0.000 0.866 23 Q CB 0.079 28.829 28.738 0.021 0.000 0.931 23 Q HN 0.913 nan 8.270 nan 0.000 0.452 24 A N -1.200 121.643 122.820 0.039 0.000 2.612 24 A HA 0.876 5.198 4.320 0.004 0.000 0.293 24 A C -1.647 176.011 177.584 0.122 0.000 1.075 24 A CA -0.178 51.846 52.037 -0.022 0.000 0.680 24 A CB 1.353 20.208 19.000 -0.242 0.000 1.279 24 A HN 0.088 nan 8.150 nan 0.000 0.411 25 A N 0.735 123.608 122.820 0.088 0.000 2.612 25 A HA 0.819 5.141 4.320 0.004 0.000 0.293 25 A C -1.239 176.433 177.584 0.147 0.000 1.075 25 A CA -0.648 51.502 52.037 0.188 0.000 0.680 25 A CB 1.353 20.414 19.000 0.101 0.000 1.279 25 A HN 0.720 nan 8.150 nan 0.000 0.411 26 K N 0.338 120.854 120.400 0.194 0.000 2.316 26 K HA 0.709 5.032 4.320 0.004 0.000 0.251 26 K C -1.486 175.184 176.600 0.117 0.000 0.934 26 K CA -0.726 55.650 56.287 0.148 0.000 0.802 26 K CB 2.592 35.213 32.500 0.202 0.000 1.171 26 K HN 0.387 nan 8.250 nan 0.000 0.426 27 V N 3.272 123.241 119.914 0.092 0.000 2.588 27 V HA 0.409 4.531 4.120 0.004 0.000 0.304 27 V C -1.241 174.919 176.094 0.111 0.000 1.042 27 V CA -0.970 61.392 62.300 0.103 0.000 0.877 27 V CB 1.778 33.657 31.823 0.094 0.000 0.996 27 V HN 0.582 nan 8.190 nan 0.000 0.425 28 L N 5.659 126.979 121.223 0.162 0.000 2.333 28 L HA 0.777 5.119 4.340 0.004 0.000 0.280 28 L C -1.144 175.874 176.870 0.247 0.000 1.004 28 L CA -0.345 54.623 54.840 0.213 0.000 0.820 28 L CB 1.565 43.772 42.059 0.246 0.000 1.247 28 L HN 0.649 nan 8.230 nan 0.000 0.416 29 L N 6.442 127.814 121.223 0.249 0.000 2.305 29 L HA 0.641 4.983 4.340 0.004 0.000 0.284 29 L C -1.276 175.715 176.870 0.201 0.000 1.013 29 L CA -0.219 54.715 54.840 0.156 0.000 0.819 29 L CB 1.184 43.352 42.059 0.182 0.000 1.227 29 L HN 0.657 nan 8.230 nan 0.000 0.417 30 Y N 2.371 122.757 120.300 0.144 0.000 2.536 30 Y HA 0.930 5.482 4.550 0.004 0.000 0.347 30 Y C -0.491 175.489 175.900 0.133 0.000 1.000 30 Y CA -0.804 57.386 58.100 0.149 0.000 1.051 30 Y CB 1.605 40.139 38.460 0.123 0.000 1.259 30 Y HN 0.652 nan 8.280 nan 0.000 0.468 31 S N 0.741 116.645 115.700 0.340 0.000 2.596 31 S HA 0.910 5.382 4.470 0.004 0.000 0.270 31 S C -1.116 173.701 174.600 0.361 0.000 1.155 31 S CA -0.187 58.175 58.200 0.271 0.000 0.827 31 S CB 1.418 64.690 63.200 0.121 0.000 1.130 31 S HN 1.655 nan 8.310 nan 0.000 0.467 32 S N -0.008 115.858 115.700 0.277 0.000 2.588 32 S HA 0.906 5.378 4.470 0.004 0.000 0.269 32 S C -0.856 173.849 174.600 0.174 0.000 1.157 32 S CA -0.225 58.110 58.200 0.225 0.000 0.824 32 S CB 1.089 64.395 63.200 0.177 0.000 1.126 32 S HN 2.226 nan 8.310 nan 0.000 0.464 33 S N 0.402 116.180 115.700 0.131 0.000 2.579 33 S HA 0.854 5.326 4.470 0.004 0.000 0.272 33 S C -1.590 173.064 174.600 0.091 0.000 1.141 33 S CA -0.830 57.445 58.200 0.125 0.000 0.843 33 S CB 1.207 64.511 63.200 0.173 0.000 1.122 33 S HN 0.931 nan 8.310 nan 0.000 0.468 34 N N -0.450 118.299 118.700 0.081 0.000 2.484 34 N HA 0.671 5.413 4.740 0.004 0.000 0.269 34 N C -1.881 173.630 175.510 0.001 0.000 1.237 34 N CA -0.722 52.344 53.050 0.026 0.000 0.838 34 N CB 2.277 40.798 38.487 0.057 0.000 1.593 34 N HN 0.671 nan 8.380 nan 0.000 0.485 35 T N 0.432 114.962 114.554 -0.040 0.000 2.861 35 T HA 0.706 5.058 4.350 0.004 0.000 0.287 35 T C -1.091 173.586 174.700 -0.038 0.000 1.003 35 T CA -0.588 61.468 62.100 -0.073 0.000 0.977 35 T CB 1.151 69.990 68.868 -0.047 0.000 0.996 35 T HN 0.376 nan 8.240 nan 0.000 0.448 36 S N 2.182 117.809 115.700 -0.121 0.000 2.647 36 S HA 0.647 5.119 4.470 0.004 0.000 0.300 36 S C -1.229 173.275 174.600 -0.159 0.000 1.129 36 S CA -0.703 57.485 58.200 -0.019 0.000 1.029 36 S CB 0.557 63.769 63.200 0.021 0.000 1.007 36 S HN 0.520 nan 8.310 nan 0.000 0.484 37 F N 1.390 121.460 119.950 0.200 0.000 2.444 37 F HA 0.475 5.004 4.527 0.003 0.000 0.342 37 F C 0.602 176.478 175.800 0.126 0.000 1.121 37 F CA -0.543 57.537 58.000 0.132 0.000 0.997 37 F CB 1.613 40.676 39.000 0.105 0.000 1.130 37 F HN 0.339 nan 8.300 nan 0.000 0.454 38 E N 4.156 124.511 120.200 0.258 0.000 2.210 38 E HA 0.699 5.051 4.350 0.004 0.000 0.266 38 E C -0.697 175.993 176.600 0.151 0.000 0.883 38 E CA -0.826 55.681 56.400 0.177 0.000 0.761 38 E CB 2.625 32.394 29.700 0.114 0.000 1.156 38 E HN 0.511 nan 8.360 nan 0.000 0.412 39 L N 1.763 123.061 121.223 0.124 0.000 2.362 39 L HA 0.713 5.056 4.340 0.004 0.000 0.271 39 L C 0.052 176.966 176.870 0.073 0.000 1.002 39 L CA -0.985 53.910 54.840 0.092 0.000 0.818 39 L CB 2.123 44.228 42.059 0.078 0.000 1.298 39 L HN 0.392 nan 8.230 nan 0.000 0.420 40 R N 2.503 123.038 120.500 0.058 0.000 2.518 40 R HA 0.297 4.639 4.340 0.004 0.000 0.296 40 R C -1.176 175.148 176.300 0.039 0.000 1.080 40 R CA -0.303 55.826 56.100 0.049 0.000 0.922 40 R CB 0.989 31.315 30.300 0.045 0.000 1.184 40 R HN 0.777 nan 8.270 nan 0.000 0.445 45 D N 2.329 122.765 120.400 0.060 0.000 2.533 45 D HA 0.474 5.117 4.640 0.004 0.000 0.236 45 D C 0.270 176.630 176.300 0.100 0.000 1.137 45 D CA 0.775 54.829 54.000 0.090 0.000 0.867 45 D CB 0.627 41.479 40.800 0.087 0.000 1.170 45 D HN 0.647 nan 8.370 nan 0.000 0.474 46 R N 1.334 121.912 120.500 0.130 0.000 2.628 46 R HA 0.664 5.006 4.340 0.004 0.000 0.288 46 R C -0.848 175.516 176.300 0.107 0.000 0.980 46 R CA -0.992 55.167 56.100 0.098 0.000 0.891 46 R CB 1.620 31.961 30.300 0.068 0.000 1.188 46 R HN 0.392 nan 8.270 nan 0.000 0.450 47 L N 1.074 122.308 121.223 0.018 0.000 2.381 47 L HA 0.760 5.102 4.340 0.004 0.000 0.274 47 L C -0.285 176.506 176.870 -0.133 0.000 0.988 47 L CA -0.109 54.638 54.840 -0.154 0.000 0.824 47 L CB 1.730 43.699 42.059 -0.150 0.000 1.263 47 L HN 0.911 nan 8.230 nan 0.000 0.410 48 Q N 3.674 123.369 119.800 -0.174 0.000 2.337 48 Q HA 0.788 5.130 4.340 0.004 0.000 0.270 48 Q C -1.276 174.644 176.000 -0.134 0.000 1.043 48 Q CA -0.678 55.059 55.803 -0.110 0.000 0.794 48 Q CB 1.922 30.628 28.738 -0.053 0.000 1.281 48 Q HN 0.764 nan 8.270 nan 0.000 0.446 49 Q N -0.186 119.560 119.800 -0.091 0.000 2.394 49 Q HA 0.878 5.220 4.340 0.004 0.000 0.273 49 Q C -1.208 174.780 176.000 -0.020 0.000 1.089 49 Q CA -0.914 54.850 55.803 -0.066 0.000 0.812 49 Q CB 2.696 31.391 28.738 -0.072 0.000 1.353 49 Q HN 1.039 nan 8.270 nan 0.000 0.438 50 A N 0.989 123.813 122.820 0.006 0.000 2.515 50 A HA 0.784 5.106 4.320 0.004 0.000 0.298 50 A C -1.351 176.262 177.584 0.048 0.000 1.059 50 A CA -0.578 51.475 52.037 0.027 0.000 0.698 50 A CB 2.255 21.276 19.000 0.035 0.000 1.289 50 A HN 0.430 nan 8.150 nan 0.000 0.404 51 S N 0.423 116.153 115.700 0.050 0.000 2.672 51 S HA 0.672 5.144 4.470 0.004 0.000 0.291 51 S C -1.199 173.439 174.600 0.063 0.000 1.145 51 S CA -0.089 58.150 58.200 0.064 0.000 1.013 51 S CB 1.187 64.416 63.200 0.049 0.000 1.017 51 S HN 0.834 nan 8.310 nan 0.000 0.487 52 E N 1.500 121.755 120.200 0.091 0.000 2.367 52 E HA 0.828 5.180 4.350 0.004 0.000 0.273 52 E C -0.219 176.439 176.600 0.096 0.000 0.903 52 E CA -0.919 55.541 56.400 0.101 0.000 0.764 52 E CB 2.082 31.872 29.700 0.151 0.000 1.252 52 E HN 1.056 nan 8.360 nan 0.000 0.446 53 G N -0.716 108.093 108.800 0.015 0.000 2.766 53 G HA2 0.684 4.646 3.960 0.004 0.000 0.297 53 G HA3 0.684 4.646 3.960 0.004 0.000 0.297 53 G C -0.495 174.175 174.900 -0.384 0.000 1.431 53 G CA 0.131 45.132 45.100 -0.164 0.000 1.042 53 G HN 0.825 nan 8.290 nan 0.000 0.542 54 G N -0.854 107.315 108.800 -1.052 0.000 2.663 54 G HA2 0.700 4.662 3.960 0.004 0.000 0.299 54 G HA3 0.700 4.662 3.960 0.004 0.000 0.299 54 G C -2.241 172.215 174.900 -0.740 0.000 1.372 54 G CA -0.735 43.865 45.100 -0.832 0.000 0.781 54 G HN 1.056 nan 8.290 nan 0.000 0.491 55 L N 0.368 121.483 121.223 -0.179 0.000 2.410 55 L HA 0.806 5.149 4.340 0.004 0.000 0.270 55 L C -0.331 176.666 176.870 0.211 0.000 0.983 55 L CA -0.493 54.373 54.840 0.043 0.000 0.822 55 L CB 2.114 44.215 42.059 0.071 0.000 1.285 55 L HN 0.476 nan 8.230 nan 0.000 0.409 56 S N 4.545 120.402 115.700 0.262 0.000 2.500 56 S HA 0.872 5.345 4.470 0.004 0.000 0.301 56 S C -1.098 173.605 174.600 0.172 0.000 1.092 56 S CA -0.433 57.908 58.200 0.236 0.000 1.030 56 S CB 1.597 64.941 63.200 0.239 0.000 1.031 56 S HN 0.396 nan 8.310 nan 0.000 0.483 57 L N 1.803 123.101 121.223 0.125 0.000 2.370 57 L HA 0.589 4.931 4.340 0.004 0.000 0.266 57 L C -0.231 176.638 176.870 -0.001 0.000 1.002 57 L CA -0.302 54.584 54.840 0.077 0.000 0.818 57 L CB 2.269 44.367 42.059 0.066 0.000 1.325 57 L HN 0.512 nan 8.230 nan 0.000 0.418 58 S N 2.853 118.556 115.700 0.005 0.000 2.437 58 S HA 0.726 5.198 4.470 0.004 0.000 0.305 58 S C -0.619 173.924 174.600 -0.096 0.000 1.109 58 S CA -0.519 57.602 58.200 -0.132 0.000 1.099 58 S CB 0.626 63.864 63.200 0.063 0.000 1.004 58 S HN 0.337 nan 8.310 nan 0.000 0.475 59 L N 3.829 124.860 121.223 -0.320 0.000 2.305 59 L HA 0.483 4.826 4.340 0.004 0.000 0.284 59 L C -1.383 175.338 176.870 -0.248 0.000 1.013 59 L CA -0.739 53.998 54.840 -0.171 0.000 0.819 59 L CB 0.635 42.585 42.059 -0.183 0.000 1.227 59 L HN 0.623 nan 8.230 nan 0.000 0.417 60 Y N 3.109 123.402 120.300 -0.012 0.000 2.491 60 Y HA 0.446 4.999 4.550 0.004 0.000 0.334 60 Y C -0.116 175.783 175.900 -0.003 0.000 0.969 60 Y CA -0.729 57.399 58.100 0.046 0.000 1.241 60 Y CB 1.481 39.990 38.460 0.082 0.000 1.105 60 Y HN 0.189 nan 8.280 nan 0.000 0.503 61 V N 3.352 123.307 119.914 0.068 0.000 2.398 61 V HA 0.223 4.345 4.120 0.004 0.000 0.282 61 V C -0.662 175.433 176.094 0.002 0.000 1.014 61 V CA -1.204 61.097 62.300 0.003 0.000 0.838 61 V CB 1.189 32.972 31.823 -0.067 0.000 1.018 61 V HN 0.778 nan 8.190 nan 0.000 0.432 62 D N 4.065 124.474 120.400 0.014 0.000 2.772 62 D HA -0.189 4.453 4.640 0.004 0.000 0.233 62 D C 1.385 177.701 176.300 0.026 0.000 1.143 62 D CA 2.029 56.033 54.000 0.008 0.000 0.700 62 D CB -1.237 39.549 40.800 -0.023 0.000 1.076 62 D HN 1.385 nan 8.370 nan 0.000 0.430 63 G N -1.601 107.236 108.800 0.062 0.000 2.217 63 G HA2 -0.385 3.577 3.960 0.004 0.000 0.246 63 G HA3 -0.385 3.577 3.960 0.004 0.000 0.246 63 G C 0.524 175.471 174.900 0.079 0.000 0.990 63 G CA 0.439 45.584 45.100 0.076 0.000 0.627 63 G HN 0.505 nan 8.290 nan 0.000 0.522 64 R N -0.745 119.785 120.500 0.050 0.000 2.546 64 R HA 0.761 5.103 4.340 0.004 0.000 0.266 64 R C -0.559 175.757 176.300 0.027 0.000 1.086 64 R CA -0.598 55.521 56.100 0.032 0.000 1.160 64 R CB 0.550 30.843 30.300 -0.011 0.000 1.138 64 R HN 0.385 nan 8.270 nan 0.000 0.567 65 Y N -0.660 119.536 120.300 -0.174 0.000 2.361 65 Y HA 0.619 5.171 4.550 0.004 0.000 0.328 65 Y C -0.739 175.014 175.900 -0.246 0.000 1.044 65 Y CA -0.598 57.305 58.100 -0.327 0.000 1.085 65 Y CB 1.874 40.102 38.460 -0.387 0.000 1.194 65 Y HN 0.669 nan 8.280 nan 0.000 0.438 66 G N 2.372 110.708 108.800 -0.773 0.000 2.612 66 G HA2 0.599 4.562 3.960 0.004 0.000 0.298 66 G HA3 0.599 4.562 3.960 0.004 0.000 0.298 66 G C -1.730 172.790 174.900 -0.633 0.000 1.336 66 G CA -1.104 43.672 45.100 -0.539 0.000 0.953 66 G HN 0.569 nan 8.290 nan 0.000 0.482 67 S N 0.224 115.692 115.700 -0.386 0.000 2.519 67 S HA 0.686 5.158 4.470 0.004 0.000 0.309 67 S C -0.188 174.338 174.600 -0.124 0.000 1.100 67 S CA -0.545 57.502 58.200 -0.255 0.000 1.059 67 S CB 1.087 64.178 63.200 -0.180 0.000 1.008 67 S HN 0.827 nan 8.310 nan 0.000 0.478 68 I N -0.474 120.058 120.570 -0.064 0.000 2.828 68 I HA 0.926 5.098 4.170 0.004 0.000 0.302 68 I C -0.686 175.558 176.117 0.211 0.000 1.101 68 I CA -0.586 60.738 61.300 0.040 0.000 1.031 68 I CB 2.304 40.212 38.000 -0.153 0.000 1.231 68 I HN 0.532 nan 8.210 nan 0.000 0.427 69 S N 2.090 118.011 115.700 0.368 0.000 2.541 69 S HA 0.762 5.234 4.470 0.004 0.000 0.271 69 S C -0.968 173.756 174.600 0.206 0.000 1.133 69 S CA -0.260 58.121 58.200 0.302 0.000 0.876 69 S CB 2.122 65.445 63.200 0.205 0.000 1.105 69 S HN 1.009 nan 8.310 nan 0.000 0.470 70 T N 1.614 116.210 114.554 0.070 0.000 2.889 70 T HA 0.476 4.828 4.350 0.004 0.000 0.315 70 T C -0.895 173.752 174.700 -0.088 0.000 1.291 70 T CA -0.565 61.428 62.100 -0.179 0.000 1.028 70 T CB 0.936 69.463 68.868 -0.568 0.000 1.235 70 T HN 0.730 nan 8.240 nan 0.000 0.491 71 N N 1.569 120.201 118.700 -0.113 0.000 2.200 71 N HA 0.200 4.943 4.740 0.004 0.000 0.224 71 N C -0.193 175.249 175.510 -0.113 0.000 1.179 71 N CA -0.459 52.534 53.050 -0.095 0.000 0.877 71 N CB 0.214 38.675 38.487 -0.042 0.000 1.072 71 N HN 0.379 nan 8.380 nan 0.000 0.519 72 R N 0.827 121.236 120.500 -0.152 0.000 2.278 72 R HA 0.365 4.707 4.340 0.004 0.000 0.322 72 R C -0.014 176.212 176.300 -0.123 0.000 1.058 72 R CA -0.261 55.757 56.100 -0.138 0.000 0.991 72 R CB 0.855 31.059 30.300 -0.160 0.000 1.140 72 R HN 0.181 nan 8.270 nan 0.000 0.518 73 L N 1.167 122.328 121.223 -0.104 0.000 2.769 73 L HA 0.153 4.495 4.340 0.004 0.000 0.240 73 L C 0.919 177.712 176.870 -0.128 0.000 1.163 73 L CA -0.266 54.515 54.840 -0.098 0.000 0.962 73 L CB -0.318 41.683 42.059 -0.096 0.000 1.258 73 L HN 0.623 nan 8.230 nan 0.000 0.513 74 N N 0.839 119.464 118.700 -0.125 0.000 2.492 74 N HA 0.109 4.851 4.740 0.004 0.000 0.262 74 N C 1.161 176.553 175.510 -0.196 0.000 1.202 74 N CA -0.119 52.839 53.050 -0.153 0.000 0.926 74 N CB 0.232 38.650 38.487 -0.114 0.000 1.078 74 N HN 0.238 nan 8.380 nan 0.000 0.454 75 R N 0.975 121.284 120.500 -0.319 0.000 2.096 75 R HA -0.134 4.208 4.340 0.004 0.000 0.235 75 R C 2.963 179.135 176.300 -0.214 0.000 1.127 75 R CA 1.935 57.735 56.100 -0.501 0.000 0.968 75 R CB -0.289 29.479 30.300 -0.887 0.000 0.861 75 R HN 0.759 nan 8.270 nan 0.000 0.440 76 K N 2.010 122.328 120.400 -0.136 0.000 2.026 76 K HA -0.216 4.106 4.320 0.004 0.000 0.208 76 K C 1.771 178.364 176.600 -0.012 0.000 1.048 76 K CA 1.911 58.168 56.287 -0.051 0.000 0.929 76 K CB -0.817 31.659 32.500 -0.040 0.000 0.713 76 K HN 0.687 nan 8.250 nan 0.000 0.439 77 E N 0.306 120.493 120.200 -0.022 0.000 2.152 77 E HA -0.062 4.290 4.350 0.004 0.000 0.192 77 E C 2.187 178.826 176.600 0.066 0.000 0.983 77 E CA 0.906 57.315 56.400 0.013 0.000 0.818 77 E CB -0.351 29.338 29.700 -0.019 0.000 0.758 77 E HN 0.466 nan 8.360 nan 0.000 0.467 78 L N 1.125 122.380 121.223 0.054 0.000 2.083 78 L HA -0.161 4.182 4.340 0.004 0.000 0.209 78 L C 2.540 179.503 176.870 0.154 0.000 1.083 78 L CA 1.520 56.461 54.840 0.168 0.000 0.752 78 L CB -0.353 41.845 42.059 0.232 0.000 0.899 78 L HN 0.187 nan 8.230 nan 0.000 0.433 79 E N -0.557 119.666 120.200 0.039 0.000 2.038 79 E HA -0.226 4.126 4.350 0.004 0.000 0.195 79 E C 2.065 178.698 176.600 0.054 0.000 1.000 79 E CA 1.963 58.228 56.400 -0.226 0.000 0.803 79 E CB -0.177 29.428 29.700 -0.157 0.000 0.750 79 E HN 0.448 nan 8.360 nan 0.000 0.448 80 T N 0.863 115.481 114.554 0.107 0.000 2.708 80 T HA -0.168 4.184 4.350 0.004 0.000 0.266 80 T C 1.501 176.303 174.700 0.170 0.000 1.037 80 T CA 1.114 63.296 62.100 0.137 0.000 1.146 80 T CB -0.391 68.549 68.868 0.120 0.000 0.865 80 T HN 0.136 nan 8.240 nan 0.000 0.435 81 F N 1.520 121.499 119.950 0.048 0.000 2.102 81 F HA -0.012 4.517 4.527 0.004 0.000 0.298 81 F C 1.975 177.813 175.800 0.064 0.000 1.105 81 F CA 0.847 58.876 58.000 0.049 0.000 1.239 81 F CB -0.497 38.528 39.000 0.041 0.000 0.991 81 F HN 0.099 nan 8.300 nan 0.000 0.474 82 I N -0.072 120.546 120.570 0.080 0.000 2.202 82 I HA -0.280 3.892 4.170 0.004 0.000 0.242 82 I C 2.377 178.507 176.117 0.021 0.000 1.091 82 I CA 1.472 62.783 61.300 0.019 0.000 1.368 82 I CB -0.501 37.608 38.000 0.182 0.000 1.058 82 I HN 0.034 nan 8.210 nan 0.000 0.410 83 K N 1.420 121.906 120.400 0.143 0.000 2.057 83 K HA -0.163 4.159 4.320 0.004 0.000 0.207 83 K C 1.770 178.365 176.600 -0.009 0.000 1.049 83 K CA 1.594 57.933 56.287 0.088 0.000 0.931 83 K CB -0.272 32.323 32.500 0.159 0.000 0.714 83 K HN 0.184 nan 8.250 nan 0.000 0.440 84 N N -0.057 118.629 118.700 -0.024 0.000 2.166 84 N HA -0.085 4.657 4.740 0.004 0.000 0.186 84 N C 1.738 177.174 175.510 -0.123 0.000 1.019 84 N CA 1.440 54.460 53.050 -0.050 0.000 0.856 84 N CB -0.767 37.706 38.487 -0.024 0.000 0.993 84 N HN 0.414 nan 8.380 nan 0.000 0.426 85 G N 1.140 109.796 108.800 -0.241 0.000 2.418 85 G HA2 -0.166 3.796 3.960 0.004 0.000 0.217 85 G HA3 -0.166 3.796 3.960 0.004 0.000 0.217 85 G C 1.657 176.448 174.900 -0.182 0.000 1.158 85 G CA 0.406 45.346 45.100 -0.268 0.000 0.771 85 G HN 0.268 nan 8.290 nan 0.000 0.545 86 I N 0.887 121.368 120.570 -0.149 0.000 2.179 86 I HA -0.129 4.043 4.170 0.004 0.000 0.242 86 I C 2.245 178.262 176.117 -0.167 0.000 1.088 86 I CA 1.265 62.483 61.300 -0.138 0.000 1.357 86 I CB -0.163 37.771 38.000 -0.110 0.000 1.051 86 I HN 0.043 nan 8.210 nan 0.000 0.409 87 D N 0.328 120.634 120.400 -0.156 0.000 2.178 87 D HA -0.107 4.535 4.640 0.004 0.000 0.202 87 D C 2.390 178.488 176.300 -0.338 0.000 0.974 87 D CA 1.098 54.959 54.000 -0.233 0.000 0.841 87 D CB -0.071 40.658 40.800 -0.118 0.000 0.953 87 D HN 0.170 nan 8.370 nan 0.000 0.478 88 S N -0.167 115.469 115.700 -0.108 0.000 2.368 88 S HA -0.096 4.377 4.470 0.004 0.000 0.224 88 S C 2.076 176.662 174.600 -0.024 0.000 1.029 88 S CA 1.096 59.328 58.200 0.053 0.000 0.988 88 S CB -0.257 62.966 63.200 0.037 0.000 0.838 88 S HN 0.274 nan 8.310 nan 0.000 0.462 89 T N 1.642 116.125 114.554 -0.118 0.000 2.788 89 T HA -0.092 4.260 4.350 0.004 0.000 0.268 89 T C 1.816 176.441 174.700 -0.126 0.000 1.044 89 T CA 1.037 63.065 62.100 -0.120 0.000 1.139 89 T CB -0.189 68.582 68.868 -0.161 0.000 0.867 89 T HN 0.302 nan 8.240 nan 0.000 0.454 90 R N -0.252 120.108 120.500 -0.233 0.000 2.193 90 R HA -0.099 4.244 4.340 0.004 0.000 0.229 90 R C 1.617 177.795 176.300 -0.203 0.000 1.110 90 R CA 1.145 57.094 56.100 -0.251 0.000 0.988 90 R CB -0.220 29.871 30.300 -0.348 0.000 0.871 90 R HN 0.453 nan 8.270 nan 0.000 0.458 91 Y N 0.328 120.614 120.300 -0.023 0.000 2.571 91 Y HA 0.017 4.570 4.550 0.004 0.000 0.294 91 Y C 0.918 176.811 175.900 -0.012 0.000 1.141 91 Y CA 0.143 58.233 58.100 -0.016 0.000 1.308 91 Y CB -0.202 38.247 38.460 -0.018 0.000 1.002 91 Y HN -0.035 nan 8.280 nan 0.000 0.551 92 L N -0.097 121.188 121.223 0.104 0.000 2.476 92 L HA 0.206 4.548 4.340 0.004 0.000 0.264 92 L C 0.866 177.768 176.870 0.054 0.000 1.224 92 L CA -0.603 54.276 54.840 0.064 0.000 0.821 92 L CB 0.137 42.215 42.059 0.031 0.000 1.101 92 L HN 0.063 nan 8.230 nan 0.000 0.488 93 A N 1.746 124.594 122.820 0.047 0.000 2.425 93 A HA 0.226 4.548 4.320 0.004 0.000 0.249 93 A C -0.044 177.565 177.584 0.042 0.000 1.084 93 A CA -0.504 51.559 52.037 0.042 0.000 0.781 93 A CB 0.085 19.108 19.000 0.039 0.000 1.019 93 A HN 0.719 nan 8.150 nan 0.000 0.490 94 K N 1.488 121.912 120.400 0.040 0.000 2.355 94 K HA 0.225 4.547 4.320 0.004 0.000 0.270 94 K C -1.105 175.530 176.600 0.058 0.000 1.003 94 K CA -0.212 56.103 56.287 0.046 0.000 0.957 94 K CB 0.670 33.194 32.500 0.041 0.000 0.939 94 K HN 0.467 nan 8.250 nan 0.000 0.482 95 D N 2.311 122.755 120.400 0.073 0.000 2.440 95 D HA 0.097 4.739 4.640 0.004 0.000 0.252 95 D C -0.194 176.173 176.300 0.112 0.000 1.180 95 D CA -0.366 53.692 54.000 0.097 0.000 0.894 95 D CB 1.197 42.060 40.800 0.106 0.000 1.111 95 D HN 0.660 nan 8.370 nan 0.000 0.544 96 E N 1.587 121.841 120.200 0.089 0.000 2.427 96 E HA -0.022 4.330 4.350 0.004 0.000 0.196 96 E C 1.414 178.068 176.600 0.090 0.000 1.028 96 E CA 0.213 56.661 56.400 0.080 0.000 0.864 96 E CB 0.408 30.136 29.700 0.047 0.000 0.813 96 E HN 0.482 nan 8.360 nan 0.000 0.514 97 A N 1.148 124.037 122.820 0.116 0.000 2.169 97 A HA -0.006 4.316 4.320 0.004 0.000 0.212 97 A C 1.092 178.849 177.584 0.289 0.000 1.153 97 A CA 0.118 52.224 52.037 0.114 0.000 0.756 97 A CB 0.154 19.113 19.000 -0.069 0.000 0.813 97 A HN -0.050 nan 8.150 nan 0.000 0.471 98 R N 0.910 121.569 120.500 0.265 0.000 2.429 98 R HA 0.292 4.634 4.340 0.004 0.000 0.302 98 R C -0.490 175.994 176.300 0.307 0.000 1.268 98 R CA 0.214 56.405 56.100 0.151 0.000 1.090 98 R CB -0.338 29.857 30.300 -0.175 0.000 1.102 98 R HN 0.346 nan 8.270 nan 0.000 0.522 99 V N 0.066 120.121 119.914 0.234 0.000 3.102 99 V HA 0.563 4.685 4.120 0.004 0.000 0.312 99 V C 0.227 176.322 176.094 0.001 0.000 1.135 99 V CA -1.294 61.065 62.300 0.099 0.000 1.022 99 V CB 2.240 34.089 31.823 0.044 0.000 1.056 99 V HN 0.383 nan 8.190 nan 0.000 0.436 100 L N 2.334 123.459 121.223 -0.162 0.000 2.436 100 L HA 0.628 4.971 4.340 0.004 0.000 0.265 100 L C 1.150 177.988 176.870 -0.053 0.000 1.168 100 L CA 0.070 54.837 54.840 -0.123 0.000 0.815 100 L CB 1.147 43.109 42.059 -0.163 0.000 1.109 100 L HN 1.056 nan 8.230 nan 0.000 0.462 101 A N 1.507 124.316 122.820 -0.019 0.000 2.448 101 A HA 0.005 4.327 4.320 0.004 0.000 0.239 101 A C -0.029 177.408 177.584 -0.245 0.000 1.080 101 A CA -0.339 51.635 52.037 -0.104 0.000 0.779 101 A CB 0.076 19.024 19.000 -0.087 0.000 1.026 101 A HN 0.764 nan 8.150 nan 0.000 0.499 102 D N 1.440 121.694 120.400 -0.243 0.000 2.434 102 D HA 0.093 4.735 4.640 0.004 0.000 0.252 102 D C -1.376 174.623 176.300 -0.503 0.000 1.185 102 D CA -1.522 52.321 54.000 -0.263 0.000 0.886 102 D CB 0.910 41.605 40.800 -0.174 0.000 1.148 102 D HN 0.196 nan 8.370 nan 0.000 0.483 103 P HA -0.114 nan 4.420 nan 0.000 0.230 103 P C 1.107 178.194 177.300 -0.354 0.000 1.158 103 P CA 0.534 63.201 63.100 -0.721 0.000 0.769 103 P CB 0.022 31.618 31.700 -0.173 0.000 0.807 104 S N 0.224 115.788 115.700 -0.225 0.000 2.447 104 S HA -0.072 4.401 4.470 0.004 0.000 0.233 104 S C 1.902 176.450 174.600 -0.086 0.000 1.006 104 S CA 0.424 58.562 58.200 -0.104 0.000 0.957 104 S CB -0.813 62.341 63.200 -0.078 0.000 0.773 104 S HN 0.162 nan 8.310 nan 0.000 0.507 105 R N -0.618 119.777 120.500 -0.174 0.000 2.299 105 R HA 0.206 4.548 4.340 0.004 0.000 0.197 105 R C -0.298 176.030 176.300 0.046 0.000 0.971 105 R CA 0.003 56.056 56.100 -0.079 0.000 1.030 105 R CB -0.107 30.126 30.300 -0.111 0.000 0.932 105 R HN 0.396 nan 8.270 nan 0.000 0.477 106 Y N 0.221 120.535 120.300 0.023 0.000 2.379 106 Y HA -0.058 4.494 4.550 0.004 0.000 0.337 106 Y C 0.518 176.511 175.900 0.156 0.000 1.238 106 Y CA -1.605 56.509 58.100 0.023 0.000 1.405 106 Y CB -0.213 38.284 38.460 0.062 0.000 1.310 106 Y HN -0.014 nan 8.280 nan 0.000 0.569 107 Y N 3.393 123.851 120.300 0.265 0.000 2.717 107 Y HA 0.005 4.557 4.550 0.004 0.000 0.330 107 Y C 0.591 176.645 175.900 0.257 0.000 1.217 107 Y CA -0.237 58.031 58.100 0.280 0.000 1.506 107 Y CB 0.519 39.223 38.460 0.407 0.000 1.268 107 Y HN 0.451 nan 8.280 nan 0.000 0.561 108 K N 4.960 125.132 120.400 -0.380 0.000 2.414 108 K HA 0.316 4.638 4.320 0.004 0.000 0.204 108 K C 0.584 176.823 176.600 -0.601 0.000 1.026 108 K CA 0.536 56.617 56.287 -0.342 0.000 1.108 108 K CB -0.030 32.388 32.500 -0.136 0.000 0.855 108 K HN 1.017 nan 8.250 nan 0.000 0.517 109 G N 0.079 108.048 108.800 -1.385 0.000 2.828 109 G HA2 -0.044 3.918 3.960 0.004 0.000 0.463 109 G HA3 -0.044 3.918 3.960 0.004 0.000 0.463 109 G C 0.535 175.172 174.900 -0.438 0.000 1.394 109 G CA 0.117 44.686 45.100 -0.885 0.000 0.862 109 G HN 0.515 nan 8.290 nan 0.000 0.540 110 G N -1.328 107.378 108.800 -0.156 0.000 2.176 110 G HA2 -0.219 3.743 3.960 0.004 0.000 0.253 110 G HA3 -0.219 3.743 3.960 0.004 0.000 0.253 110 G C 0.513 175.377 174.900 -0.061 0.000 0.979 110 G CA 1.604 46.655 45.100 -0.081 0.000 0.641 110 G HN 1.031 nan 8.290 nan 0.000 0.530 111 K N 0.820 121.154 120.400 -0.110 0.000 2.138 111 K HA 0.455 4.777 4.320 0.004 0.000 0.251 111 K C -2.072 174.521 176.600 -0.012 0.000 1.015 111 K CA -1.463 54.705 56.287 -0.199 0.000 0.917 111 K CB 0.333 32.401 32.500 -0.720 0.000 1.021 111 K HN 0.034 nan 8.250 nan 0.000 0.485 112 P HA -0.057 nan 4.420 nan 0.000 0.269 112 P C -0.827 176.636 177.300 0.271 0.000 1.209 112 P CA -0.167 63.032 63.100 0.165 0.000 0.776 112 P CB 0.335 32.124 31.700 0.149 0.000 0.876 113 D N 1.640 122.163 120.400 0.205 0.000 2.520 113 D HA -0.068 4.574 4.640 0.004 0.000 0.243 113 D C 0.891 177.297 176.300 0.178 0.000 1.160 113 D CA 0.501 54.623 54.000 0.203 0.000 0.877 113 D CB 0.399 41.291 40.800 0.153 0.000 1.150 113 D HN 0.265 nan 8.370 nan 0.000 0.494 114 L N 3.491 124.800 121.223 0.142 0.000 2.478 114 L HA -0.002 4.341 4.340 0.004 0.000 0.223 114 L C 1.209 178.135 176.870 0.093 0.000 1.140 114 L CA 0.195 55.062 54.840 0.045 0.000 0.842 114 L CB -0.364 41.618 42.059 -0.127 0.000 0.953 114 L HN 0.558 nan 8.230 nan 0.000 0.452 115 K N 0.122 120.607 120.400 0.141 0.000 3.150 115 K HA -0.190 4.132 4.320 0.004 0.000 0.267 115 K C 0.467 177.223 176.600 0.260 0.000 1.028 115 K CA 0.151 56.567 56.287 0.216 0.000 0.753 115 K CB -1.740 30.888 32.500 0.214 0.000 1.288 115 K HN 0.331 nan 8.250 nan 0.000 0.473 116 L N -0.431 120.882 121.223 0.151 0.000 2.607 116 L HA 0.124 4.466 4.340 0.004 0.000 0.228 116 L C 0.475 177.331 176.870 -0.025 0.000 1.123 116 L CA -0.130 54.757 54.840 0.079 0.000 0.890 116 L CB 0.072 42.139 42.059 0.014 0.000 1.103 116 L HN 0.244 nan 8.230 nan 0.000 0.468 117 Y N 0.959 121.190 120.300 -0.116 0.000 2.328 117 Y HA 0.309 4.861 4.550 0.004 0.000 0.333 117 Y C -0.332 175.429 175.900 -0.232 0.000 0.958 117 Y CA -1.595 56.382 58.100 -0.206 0.000 1.167 117 Y CB 1.044 39.422 38.460 -0.138 0.000 1.151 117 Y HN -0.082 nan 8.280 nan 0.000 0.470 118 D N 4.810 124.811 120.400 -0.665 0.000 2.344 118 D HA 0.199 4.841 4.640 0.004 0.000 0.253 118 D C 0.822 177.129 176.300 0.012 0.000 1.255 118 D CA 0.509 54.273 54.000 -0.393 0.000 0.894 118 D CB 1.368 41.944 40.800 -0.374 0.000 1.067 118 D HN 0.757 nan 8.370 nan 0.000 0.492 119 A N 4.847 127.838 122.820 0.286 0.000 2.070 119 A HA -0.174 4.148 4.320 0.004 0.000 0.220 119 A C 1.876 179.638 177.584 0.297 0.000 1.159 119 A CA 1.073 53.337 52.037 0.378 0.000 0.656 119 A CB -0.262 18.910 19.000 0.287 0.000 0.800 119 A HN 0.644 nan 8.150 nan 0.000 0.453 120 K N -1.428 119.109 120.400 0.228 0.000 2.442 120 K HA -0.067 4.255 4.320 0.004 0.000 0.198 120 K C 1.447 178.164 176.600 0.195 0.000 1.042 120 K CA 0.913 57.307 56.287 0.177 0.000 0.958 120 K CB -0.331 32.246 32.500 0.129 0.000 0.766 120 K HN 0.543 nan 8.250 nan 0.000 0.474 121 F N 2.120 122.124 119.950 0.090 0.000 2.063 121 F HA -0.340 4.189 4.527 0.003 0.000 0.298 121 F C 2.198 178.055 175.800 0.095 0.000 1.109 121 F CA 1.965 60.010 58.000 0.075 0.000 1.212 121 F CB -0.284 38.642 39.000 -0.124 0.000 0.973 121 F HN 0.011 nan 8.300 nan 0.000 0.480 122 A N -0.815 122.162 122.820 0.262 0.000 2.066 122 A HA -0.095 4.227 4.320 0.004 0.000 0.218 122 A C 2.153 179.751 177.584 0.023 0.000 1.157 122 A CA 1.454 53.578 52.037 0.144 0.000 0.670 122 A CB -1.137 18.008 19.000 0.241 0.000 0.804 122 A HN 0.509 nan 8.150 nan 0.000 0.453 123 S N -0.743 114.978 115.700 0.036 0.000 2.558 123 S HA 0.277 4.749 4.470 0.004 0.000 0.217 123 S C 0.555 175.137 174.600 -0.030 0.000 0.975 123 S CA -0.379 57.829 58.200 0.013 0.000 0.912 123 S CB -0.581 62.643 63.200 0.040 0.000 0.776 123 S HN 0.367 nan 8.310 nan 0.000 0.526 124 L N 2.538 123.713 121.223 -0.080 0.000 2.439 124 L HA 0.323 4.665 4.340 0.004 0.000 0.269 124 L C 0.433 177.248 176.870 -0.092 0.000 1.179 124 L CA -0.495 54.292 54.840 -0.089 0.000 0.828 124 L CB 0.149 42.138 42.059 -0.117 0.000 1.106 124 L HN 0.210 nan 8.230 nan 0.000 0.467 125 N N 2.642 121.295 118.700 -0.080 0.000 2.422 125 N HA 0.242 4.984 4.740 0.004 0.000 0.266 125 N C -2.038 173.418 175.510 -0.090 0.000 1.007 125 N CA -2.166 50.841 53.050 -0.071 0.000 0.941 125 N CB 1.740 40.188 38.487 -0.064 0.000 1.115 125 N HN 0.165 nan 8.380 nan 0.000 0.492 126 P HA -0.094 nan 4.420 nan 0.000 0.218 126 P C 0.565 177.782 177.300 -0.138 0.000 1.148 126 P CA 0.904 64.002 63.100 -0.004 0.000 0.822 126 P CB 0.364 32.137 31.700 0.123 0.000 0.784 127 D N -0.804 119.516 120.400 -0.133 0.000 2.178 127 D HA -0.158 4.484 4.640 0.004 0.000 0.201 127 D C 1.406 177.565 176.300 -0.234 0.000 0.980 127 D CA 1.087 54.970 54.000 -0.194 0.000 0.842 127 D CB -0.497 40.232 40.800 -0.118 0.000 0.948 127 D HN 0.032 nan 8.370 nan 0.000 0.472 128 D N 0.004 120.289 120.400 -0.191 0.000 2.144 128 D HA -0.109 4.533 4.640 0.004 0.000 0.200 128 D C 1.981 178.121 176.300 -0.267 0.000 0.978 128 D CA 0.725 54.615 54.000 -0.183 0.000 0.833 128 D CB -0.037 40.685 40.800 -0.130 0.000 0.961 128 D HN 0.339 nan 8.370 nan 0.000 0.470 129 K N 0.446 120.608 120.400 -0.396 0.000 2.002 129 K HA -0.059 4.264 4.320 0.004 0.000 0.209 129 K C 2.364 178.549 176.600 -0.691 0.000 1.048 129 K CA 0.749 56.598 56.287 -0.730 0.000 0.930 129 K CB -0.108 31.813 32.500 -0.964 0.000 0.714 129 K HN 0.139 nan 8.250 nan 0.000 0.438 130 I N 1.521 121.566 120.570 -0.876 0.000 2.163 130 I HA -0.267 3.905 4.170 0.004 0.000 0.243 130 I C 2.354 178.227 176.117 -0.406 0.000 1.085 130 I CA 1.162 61.923 61.300 -0.897 0.000 1.347 130 I CB -0.306 37.083 38.000 -1.019 0.000 1.044 130 I HN 0.167 nan 8.210 nan 0.000 0.408 131 E N 0.603 120.615 120.200 -0.313 0.000 2.097 131 E HA -0.245 4.108 4.350 0.004 0.000 0.196 131 E C 2.238 178.775 176.600 -0.104 0.000 1.000 131 E CA 1.525 57.821 56.400 -0.173 0.000 0.804 131 E CB -0.344 29.273 29.700 -0.139 0.000 0.740 131 E HN 0.547 nan 8.360 nan 0.000 0.454 132 M N 0.115 119.658 119.600 -0.095 0.000 2.108 132 M HA -0.177 4.305 4.480 0.004 0.000 0.261 132 M C 2.396 178.724 176.300 0.047 0.000 1.066 132 M CA 1.795 57.096 55.300 0.003 0.000 1.107 132 M CB -0.354 32.288 32.600 0.069 0.000 1.356 132 M HN 0.070 nan 8.290 nan 0.000 0.406 133 A N 0.441 123.287 122.820 0.044 0.000 1.930 133 A HA -0.151 4.172 4.320 0.004 0.000 0.217 133 A C 2.114 179.724 177.584 0.044 0.000 1.175 133 A CA 1.545 53.637 52.037 0.091 0.000 0.627 133 A CB -0.483 18.594 19.000 0.128 0.000 0.815 133 A HN 0.428 nan 8.150 nan 0.000 0.443 134 K N -0.199 120.195 120.400 -0.011 0.000 2.063 134 K HA -0.110 4.213 4.320 0.004 0.000 0.208 134 K C 2.305 178.909 176.600 0.006 0.000 1.048 134 K CA 1.205 57.485 56.287 -0.011 0.000 0.928 134 K CB -0.368 32.106 32.500 -0.044 0.000 0.713 134 K HN 0.436 nan 8.250 nan 0.000 0.442 135 A N 1.237 124.060 122.820 0.005 0.000 1.933 135 A HA -0.128 4.194 4.320 0.004 0.000 0.218 135 A C 2.408 180.013 177.584 0.035 0.000 1.175 135 A CA 1.405 53.451 52.037 0.015 0.000 0.628 135 A CB -0.682 18.325 19.000 0.012 0.000 0.814 135 A HN 0.071 nan 8.150 nan 0.000 0.444 136 V N -0.150 119.798 119.914 0.056 0.000 2.255 136 V HA -0.299 3.823 4.120 0.004 0.000 0.247 136 V C 3.077 179.209 176.094 0.064 0.000 1.051 136 V CA 2.175 64.522 62.300 0.077 0.000 1.018 136 V CB -1.282 30.607 31.823 0.111 0.000 0.641 136 V HN 0.627 nan 8.190 nan 0.000 0.445 137 A N -0.691 122.164 122.820 0.058 0.000 1.902 137 A HA -0.194 4.128 4.320 0.004 0.000 0.217 137 A C 2.137 179.742 177.584 0.035 0.000 1.181 137 A CA 1.530 53.597 52.037 0.050 0.000 0.623 137 A CB -0.450 18.577 19.000 0.045 0.000 0.818 137 A HN 0.539 nan 8.150 nan 0.000 0.443 138 E N 0.239 120.454 120.200 0.026 0.000 2.265 138 E HA -0.187 4.166 4.350 0.004 0.000 0.196 138 E C 1.647 178.256 176.600 0.016 0.000 0.996 138 E CA 1.083 57.493 56.400 0.017 0.000 0.832 138 E CB -0.305 29.401 29.700 0.009 0.000 0.756 138 E HN 0.772 nan 8.360 nan 0.000 0.491 139 E N 0.005 120.217 120.200 0.021 0.000 2.268 139 E HA -0.099 4.254 4.350 0.004 0.000 0.195 139 E C 1.625 178.233 176.600 0.014 0.000 0.995 139 E CA 0.926 57.335 56.400 0.016 0.000 0.836 139 E CB 0.124 29.835 29.700 0.019 0.000 0.763 139 E HN 0.188 nan 8.360 nan 0.000 0.491 140 A N 0.307 123.139 122.820 0.021 0.000 2.127 140 A HA 0.192 4.514 4.320 0.004 0.000 0.204 140 A C 0.882 178.477 177.584 0.018 0.000 1.243 140 A CA -0.363 51.686 52.037 0.020 0.000 0.887 140 A CB 0.241 19.259 19.000 0.030 0.000 0.933 140 A HN 0.035 nan 8.150 nan 0.000 0.479 141 L N 0.743 121.977 121.223 0.019 0.000 2.559 141 L HA 0.295 4.637 4.340 0.004 0.000 0.274 141 L C 1.551 178.428 176.870 0.012 0.000 1.205 141 L CA 1.056 55.906 54.840 0.017 0.000 0.907 141 L CB 0.251 42.320 42.059 0.017 0.000 1.153 141 L HN 0.641 nan 8.230 nan 0.000 0.490 142 G N 2.410 111.216 108.800 0.011 0.000 2.175 142 G HA2 -0.289 3.674 3.960 0.004 0.000 0.265 142 G HA3 -0.289 3.674 3.960 0.004 0.000 0.265 142 G C 1.070 175.974 174.900 0.006 0.000 0.979 142 G CA 0.214 45.319 45.100 0.008 0.000 0.663 142 G HN 0.636 nan 8.290 nan 0.000 0.533 143 K N 0.084 120.488 120.400 0.007 0.000 2.400 143 K HA 0.132 4.454 4.320 0.004 0.000 0.194 143 K C 0.325 176.928 176.600 0.004 0.000 1.033 143 K CA 0.580 56.869 56.287 0.004 0.000 1.021 143 K CB 0.514 33.016 32.500 0.003 0.000 0.808 143 K HN 0.557 nan 8.250 nan 0.000 0.505 144 D N 0.057 120.461 120.400 0.007 0.000 2.937 144 D HA 0.068 4.710 4.640 0.004 0.000 0.215 144 D C -0.055 176.250 176.300 0.008 0.000 1.274 144 D CA -0.016 53.989 54.000 0.007 0.000 0.869 144 D CB 1.369 42.174 40.800 0.008 0.000 1.675 144 D HN -0.146 nan 8.370 nan 0.000 0.538 145 E N 1.469 121.673 120.200 0.007 0.000 2.204 145 E HA -0.104 4.248 4.350 0.004 0.000 0.194 145 E C 1.358 177.963 176.600 0.009 0.000 0.989 145 E CA 0.635 57.040 56.400 0.007 0.000 0.824 145 E CB 0.354 30.058 29.700 0.006 0.000 0.756 145 E HN 0.310 nan 8.360 nan 0.000 0.477 146 R N 0.622 121.128 120.500 0.010 0.000 2.293 146 R HA 0.008 4.350 4.340 0.004 0.000 0.219 146 R C 0.713 177.021 176.300 0.013 0.000 1.091 146 R CA 0.285 56.392 56.100 0.011 0.000 1.004 146 R CB -0.220 30.087 30.300 0.011 0.000 0.865 146 R HN 0.143 nan 8.270 nan 0.000 0.469 147 I N 1.124 121.703 120.570 0.014 0.000 2.618 147 I HA -0.115 4.057 4.170 0.004 0.000 0.284 147 I C 1.408 177.535 176.117 0.017 0.000 1.146 147 I CA 0.404 61.715 61.300 0.017 0.000 1.425 147 I CB 0.770 38.781 38.000 0.019 0.000 1.383 147 I HN 0.082 nan 8.210 nan 0.000 0.562 148 I N 3.275 123.856 120.570 0.019 0.000 2.729 148 I HA 0.020 4.192 4.170 0.004 0.000 0.256 148 I C 0.882 177.011 176.117 0.021 0.000 1.115 148 I CA 0.732 62.043 61.300 0.018 0.000 1.446 148 I CB 0.335 38.346 38.000 0.018 0.000 1.176 148 I HN 0.545 nan 8.210 nan 0.000 0.446 149 S N -0.198 115.517 115.700 0.025 0.000 2.533 149 S HA 0.550 5.023 4.470 0.004 0.000 0.271 149 S C -1.176 173.445 174.600 0.035 0.000 1.143 149 S CA -0.488 57.729 58.200 0.029 0.000 0.891 149 S CB 1.819 65.036 63.200 0.029 0.000 1.105 149 S HN -0.141 nan 8.310 nan 0.000 0.468 150 V N 3.723 123.660 119.914 0.038 0.000 2.376 150 V HA 0.704 4.826 4.120 0.004 0.000 0.287 150 V C 0.794 176.919 176.094 0.052 0.000 1.015 150 V CA -0.317 62.011 62.300 0.046 0.000 0.834 150 V CB 1.143 32.992 31.823 0.043 0.000 1.001 150 V HN 0.960 nan 8.190 nan 0.000 0.428 151 G N 3.200 112.036 108.800 0.060 0.000 2.389 151 G HA2 0.727 4.689 3.960 0.004 0.000 0.328 151 G HA3 0.727 4.689 3.960 0.004 0.000 0.328 151 G C -0.306 174.643 174.900 0.083 0.000 1.133 151 G CA -0.221 44.919 45.100 0.067 0.000 0.891 151 G HN 0.870 nan 8.290 nan 0.000 0.485 152 S N -0.325 115.430 115.700 0.092 0.000 2.618 152 S HA 0.875 5.347 4.470 0.004 0.000 0.277 152 S C -0.650 174.030 174.600 0.134 0.000 1.138 152 S CA -0.774 57.494 58.200 0.113 0.000 0.844 152 S CB 2.213 65.479 63.200 0.110 0.000 1.127 152 S HN 0.742 nan 8.310 nan 0.000 0.474 153 S N 0.543 116.339 115.700 0.160 0.000 2.541 153 S HA 0.629 5.101 4.470 0.004 0.000 0.271 153 S C -2.016 172.737 174.600 0.255 0.000 1.133 153 S CA -0.691 57.626 58.200 0.194 0.000 0.876 153 S CB 1.327 64.611 63.200 0.140 0.000 1.105 153 S HN 0.796 nan 8.310 nan 0.000 0.470 154 Y N 0.999 121.419 120.300 0.199 0.000 2.393 154 Y HA 0.720 5.272 4.550 0.003 0.000 0.341 154 Y C -0.091 175.935 175.900 0.210 0.000 0.988 154 Y CA -0.310 57.921 58.100 0.218 0.000 1.078 154 Y CB 1.428 40.043 38.460 0.258 0.000 1.203 154 Y HN 0.825 nan 8.280 nan 0.000 0.453 155 G N 3.922 112.445 108.800 -0.461 0.000 2.620 155 G HA2 0.548 4.511 3.960 0.004 0.000 0.301 155 G HA3 0.548 4.511 3.960 0.004 0.000 0.301 155 G C -2.057 172.352 174.900 -0.819 0.000 1.347 155 G CA -0.794 44.137 45.100 -0.282 0.000 0.971 155 G HN 0.775 nan 8.290 nan 0.000 0.488 156 D N -0.901 118.990 120.400 -0.848 0.000 2.626 156 D HA 0.798 5.440 4.640 0.004 0.000 0.278 156 D C -0.002 175.380 176.300 -1.529 0.000 1.211 156 D CA -0.559 52.620 54.000 -1.370 0.000 0.903 156 D CB 1.495 41.969 40.800 -0.543 0.000 1.408 156 D HN 1.001 nan 8.370 nan 0.000 0.454 157 G N -1.026 106.731 108.800 -1.738 0.000 2.601 157 G HA2 0.575 4.538 3.960 0.004 0.000 0.291 157 G HA3 0.575 4.538 3.960 0.004 0.000 0.291 157 G C -1.827 172.483 174.900 -0.984 0.000 1.456 157 G CA -0.965 43.578 45.100 -0.928 0.000 0.804 157 G HN 0.806 nan 8.290 nan 0.000 0.499 158 E N -0.068 119.706 120.200 -0.711 0.000 2.317 158 E HA 0.682 5.034 4.350 0.004 0.000 0.270 158 E C -1.772 174.636 176.600 -0.319 0.000 0.885 158 E CA -0.992 54.957 56.400 -0.751 0.000 0.760 158 E CB 3.132 32.257 29.700 -0.958 0.000 1.227 158 E HN 0.262 nan 8.360 nan 0.000 0.434 159 D N 1.944 122.103 120.400 -0.402 0.000 2.896 159 D HA 0.375 5.017 4.640 0.004 0.000 0.241 159 D C -1.330 174.713 176.300 -0.429 0.000 1.188 159 D CA -0.333 53.550 54.000 -0.196 0.000 0.879 159 D CB 1.600 42.358 40.800 -0.071 0.000 1.553 159 D HN 0.300 nan 8.370 nan 0.000 0.515 160 F N 0.856 120.861 119.950 0.092 0.000 2.565 160 F HA 0.683 5.212 4.527 0.004 0.000 0.313 160 F C 0.063 175.955 175.800 0.153 0.000 1.091 160 F CA -0.783 57.276 58.000 0.098 0.000 0.915 160 F CB 2.223 41.259 39.000 0.060 0.000 1.208 160 F HN 0.297 nan 8.300 nan 0.000 0.453 161 A N 2.184 125.213 122.820 0.349 0.000 2.488 161 A HA 0.689 5.011 4.320 0.004 0.000 0.298 161 A C -2.481 175.335 177.584 0.387 0.000 1.044 161 A CA -0.614 51.626 52.037 0.338 0.000 0.693 161 A CB 1.157 20.320 19.000 0.271 0.000 1.272 161 A HN 0.707 nan 8.150 nan 0.000 0.402 162 Y N 1.993 122.416 120.300 0.205 0.000 2.350 162 Y HA 0.700 5.252 4.550 0.004 0.000 0.338 162 Y C -0.240 175.757 175.900 0.162 0.000 0.961 162 Y CA -0.675 57.520 58.100 0.160 0.000 1.100 162 Y CB 1.459 39.978 38.460 0.099 0.000 1.179 162 Y HN 0.706 nan 8.280 nan 0.000 0.454 163 R N 6.875 127.227 120.500 -0.246 0.000 2.513 163 R HA 0.663 5.005 4.340 0.004 0.000 0.301 163 R C -1.694 174.398 176.300 -0.347 0.000 0.968 163 R CA -0.870 55.152 56.100 -0.131 0.000 0.872 163 R CB 1.982 32.391 30.300 0.182 0.000 1.177 163 R HN 0.652 nan 8.270 nan 0.000 0.444 164 L N 4.543 125.635 121.223 -0.219 0.000 2.365 164 L HA 0.650 4.992 4.340 0.004 0.000 0.273 164 L C -0.591 176.264 176.870 -0.025 0.000 1.000 164 L CA -0.849 53.875 54.840 -0.194 0.000 0.819 164 L CB 2.040 43.996 42.059 -0.171 0.000 1.284 164 L HN 0.489 nan 8.230 nan 0.000 0.418 165 I N 0.759 121.327 120.570 -0.004 0.000 2.533 165 I HA 0.180 4.352 4.170 0.004 0.000 0.290 165 I C 0.964 177.094 176.117 0.021 0.000 1.056 165 I CA -0.395 60.920 61.300 0.026 0.000 1.057 165 I CB 2.400 40.407 38.000 0.012 0.000 1.240 165 I HN 0.701 nan 8.210 nan 0.000 0.423 166 S N 2.556 118.267 115.700 0.018 0.000 2.507 166 S HA -0.139 4.333 4.470 0.004 0.000 0.235 166 S C 1.072 175.685 174.600 0.022 0.000 0.988 166 S CA 0.929 59.133 58.200 0.007 0.000 0.944 166 S CB -0.494 62.701 63.200 -0.009 0.000 0.762 166 S HN 0.837 nan 8.310 nan 0.000 0.526 167 N N 1.229 119.966 118.700 0.063 0.000 2.295 167 N HA 0.283 5.025 4.740 0.004 0.000 0.221 167 N C 0.760 176.378 175.510 0.179 0.000 1.129 167 N CA 0.313 53.419 53.050 0.095 0.000 0.836 167 N CB -0.160 38.374 38.487 0.078 0.000 1.040 167 N HN 0.570 nan 8.380 nan 0.000 0.494 168 G N -0.293 108.588 108.800 0.134 0.000 2.327 168 G HA2 -0.139 3.823 3.960 0.004 0.000 0.159 168 G HA3 -0.139 3.823 3.960 0.004 0.000 0.159 168 G C -1.135 173.821 174.900 0.093 0.000 1.056 168 G CA -0.536 44.626 45.100 0.102 0.000 0.751 168 G HN 0.358 nan 8.290 nan 0.000 0.488 169 F N 1.030 120.842 119.950 -0.230 0.000 2.482 169 F HA 0.773 5.302 4.527 0.004 0.000 0.331 169 F C -0.212 175.381 175.800 -0.346 0.000 1.115 169 F CA -1.275 56.451 58.000 -0.456 0.000 0.955 169 F CB 1.826 40.251 39.000 -0.959 0.000 1.136 169 F HN 0.176 nan 8.300 nan 0.000 0.452 170 E N 4.036 123.450 120.200 -1.311 0.000 2.263 170 E HA 0.643 4.995 4.350 0.004 0.000 0.268 170 E C -1.404 174.365 176.600 -1.385 0.000 0.884 170 E CA -0.797 54.960 56.400 -1.073 0.000 0.766 170 E CB 1.795 31.197 29.700 -0.496 0.000 1.196 170 E HN 0.930 nan 8.360 nan 0.000 0.416 171 G N 2.956 111.127 108.800 -1.048 0.000 2.690 171 G HA2 0.538 4.500 3.960 0.004 0.000 0.293 171 G HA3 0.538 4.500 3.960 0.004 0.000 0.293 171 G C -1.527 173.428 174.900 0.093 0.000 1.399 171 G CA -0.742 44.053 45.100 -0.508 0.000 0.890 171 G HN 0.579 nan 8.290 nan 0.000 0.485 172 E N -1.059 119.391 120.200 0.416 0.000 2.366 172 E HA 0.731 5.084 4.350 0.004 0.000 0.278 172 E C -0.980 175.869 176.600 0.414 0.000 0.923 172 E CA -1.001 55.664 56.400 0.442 0.000 0.761 172 E CB 2.238 32.184 29.700 0.409 0.000 1.231 172 E HN 0.663 nan 8.360 nan 0.000 0.443 173 T N -0.475 114.262 114.554 0.305 0.000 2.906 173 T HA 0.733 5.085 4.350 0.004 0.000 0.295 173 T C -0.980 173.787 174.700 0.111 0.000 1.075 173 T CA -1.075 61.119 62.100 0.157 0.000 1.005 173 T CB 1.773 70.666 68.868 0.043 0.000 1.136 173 T HN 0.728 nan 8.240 nan 0.000 0.498 174 K N -0.094 120.314 120.400 0.013 0.000 2.542 174 K HA 0.740 5.062 4.320 0.004 0.000 0.259 174 K C -1.316 175.240 176.600 -0.073 0.000 0.932 174 K CA -0.807 55.390 56.287 -0.150 0.000 0.820 174 K CB 2.046 34.416 32.500 -0.216 0.000 1.345 174 K HN 0.987 nan 8.250 nan 0.000 0.432 175 S N -0.025 115.590 115.700 -0.141 0.000 2.588 175 S HA 0.667 5.139 4.470 0.004 0.000 0.269 175 S C -0.733 173.655 174.600 -0.355 0.000 1.157 175 S CA -0.635 57.486 58.200 -0.133 0.000 0.824 175 S CB 1.555 64.689 63.200 -0.110 0.000 1.126 175 S HN 0.881 nan 8.310 nan 0.000 0.464 176 T N -1.035 113.236 114.554 -0.471 0.000 2.916 176 T HA 0.873 5.225 4.350 0.004 0.000 0.292 176 T C -0.974 173.527 174.700 -0.333 0.000 1.064 176 T CA -0.809 60.885 62.100 -0.677 0.000 1.011 176 T CB 1.639 69.924 68.868 -0.973 0.000 1.152 176 T HN 1.358 nan 8.240 nan 0.000 0.510 177 W N 0.021 120.969 121.300 -0.587 0.000 3.213 177 W HA 0.673 5.335 4.660 0.003 0.000 0.318 177 W C -2.879 173.285 176.519 -0.592 0.000 1.248 177 W CA -1.553 55.554 57.345 -0.396 0.000 1.187 177 W CB 0.521 29.837 29.460 -0.239 0.000 1.403 177 W HN 0.712 nan 8.180 nan 0.000 0.556 178 Y N 1.166 121.559 120.300 0.154 0.000 2.534 178 Y HA 0.575 5.127 4.550 0.003 0.000 0.345 178 Y C -0.085 175.909 175.900 0.156 0.000 1.031 178 Y CA -0.975 57.109 58.100 -0.027 0.000 1.022 178 Y CB 2.552 41.004 38.460 -0.013 0.000 1.292 178 Y HN 0.459 nan 8.280 nan 0.000 0.459 179 S N 2.265 118.055 115.700 0.150 0.000 2.541 179 S HA 0.836 5.309 4.470 0.004 0.000 0.271 179 S C -1.961 172.670 174.600 0.051 0.000 1.133 179 S CA -0.524 57.779 58.200 0.173 0.000 0.876 179 S CB 0.870 64.220 63.200 0.251 0.000 1.105 179 S HN 0.603 nan 8.310 nan 0.000 0.470 180 L N 2.910 124.222 121.223 0.148 0.000 2.401 180 L HA 0.782 5.124 4.340 0.004 0.000 0.266 180 L C -0.555 176.433 176.870 0.196 0.000 0.991 180 L CA -0.482 54.461 54.840 0.172 0.000 0.818 180 L CB 2.383 44.562 42.059 0.199 0.000 1.321 180 L HN 0.802 nan 8.230 nan 0.000 0.413 181 S N 1.477 117.288 115.700 0.185 0.000 2.579 181 S HA 0.956 5.428 4.470 0.004 0.000 0.272 181 S C -1.121 173.586 174.600 0.178 0.000 1.141 181 S CA -0.617 57.699 58.200 0.194 0.000 0.843 181 S CB 2.302 65.589 63.200 0.145 0.000 1.122 181 S HN 0.796 nan 8.310 nan 0.000 0.468 182 A N 1.015 123.952 122.820 0.195 0.000 2.401 182 A HA 0.874 5.196 4.320 0.004 0.000 0.310 182 A C -1.472 176.202 177.584 0.150 0.000 1.075 182 A CA -0.645 51.489 52.037 0.162 0.000 0.746 182 A CB 1.272 20.372 19.000 0.167 0.000 1.277 182 A HN 1.118 nan 8.150 nan 0.000 0.425 183 D N -0.057 120.410 120.400 0.113 0.000 2.964 183 D HA 0.622 5.264 4.640 0.004 0.000 0.234 183 D C -1.102 175.245 176.300 0.079 0.000 1.223 183 D CA -0.229 53.829 54.000 0.096 0.000 0.889 183 D CB 1.046 41.892 40.800 0.076 0.000 1.609 183 D HN 0.396 nan 8.370 nan 0.000 0.523 184 I N 1.312 121.926 120.570 0.074 0.000 2.582 184 I HA 0.430 4.603 4.170 0.004 0.000 0.292 184 I C -0.635 175.512 176.117 0.049 0.000 1.066 184 I CA -0.729 60.607 61.300 0.059 0.000 1.053 184 I CB 2.552 40.587 38.000 0.059 0.000 1.241 184 I HN 0.399 nan 8.210 nan 0.000 0.421 185 T N 6.498 121.076 114.554 0.040 0.000 2.829 185 T HA 0.718 5.070 4.350 0.004 0.000 0.280 185 T C -0.401 174.315 174.700 0.027 0.000 0.999 185 T CA -0.421 61.698 62.100 0.032 0.000 0.983 185 T CB 1.700 70.585 68.868 0.029 0.000 0.968 185 T HN 0.534 nan 8.240 nan 0.000 0.446 186 I N -0.549 120.035 120.570 0.023 0.000 3.145 186 I HA 0.696 4.868 4.170 0.004 0.000 0.313 186 I C -0.432 175.694 176.117 0.015 0.000 1.122 186 I CA -1.613 59.699 61.300 0.019 0.000 0.987 186 I CB 2.137 40.149 38.000 0.020 0.000 1.236 186 I HN 0.372 nan 8.210 nan 0.000 0.453 187 R N 1.930 122.437 120.500 0.013 0.000 2.248 187 R HA 0.471 4.813 4.340 0.004 0.000 0.328 187 R C 0.177 176.482 176.300 0.008 0.000 1.067 187 R CA 0.183 56.289 56.100 0.010 0.000 0.924 187 R CB 0.761 31.067 30.300 0.009 0.000 1.013 187 R HN 0.989 nan 8.270 nan 0.000 0.454 188 G N 1.367 110.171 108.800 0.006 0.000 2.630 188 G HA2 0.048 4.010 3.960 0.004 0.000 0.223 188 G HA3 0.048 4.010 3.960 0.004 0.000 0.223 188 G C -0.781 174.120 174.900 0.002 0.000 1.434 188 G CA -0.476 44.626 45.100 0.003 0.000 1.057 188 G HN 0.608 nan 8.290 nan 0.000 0.570 189 E N -1.133 119.067 120.200 -0.001 0.000 2.331 189 E HA 0.509 4.861 4.350 0.004 0.000 0.272 189 E C 1.185 177.785 176.600 -0.000 0.000 1.036 189 E CA 0.138 56.538 56.400 -0.001 0.000 0.864 189 E CB 0.339 30.037 29.700 -0.003 0.000 1.035 189 E HN 2.247 nan 8.360 nan 0.000 0.408 190 G N 2.427 111.228 108.800 0.001 0.000 2.634 190 G HA2 -0.388 3.575 3.960 0.004 0.000 0.318 190 G HA3 -0.388 3.575 3.960 0.004 0.000 0.318 190 G C 0.714 175.615 174.900 0.003 0.000 1.207 190 G CA 0.549 45.650 45.100 0.002 0.000 0.987 190 G HN 0.700 nan 8.290 nan 0.000 0.547 191 E N 1.546 121.748 120.200 0.003 0.000 2.498 191 E HA 0.477 4.830 4.350 0.004 0.000 0.203 191 E C 1.381 177.984 176.600 0.004 0.000 1.013 191 E CA 0.569 56.971 56.400 0.004 0.000 0.927 191 E CB 0.323 30.026 29.700 0.004 0.000 1.012 191 E HN 1.001 nan 8.360 nan 0.000 0.482 192 A N 2.359 125.181 122.820 0.003 0.000 2.567 192 A HA 0.052 4.375 4.320 0.004 0.000 0.240 192 A C 0.405 177.992 177.584 0.005 0.000 1.053 192 A CA 0.415 52.454 52.037 0.003 0.000 0.755 192 A CB 0.069 19.068 19.000 -0.001 0.000 0.978 192 A HN 0.003 nan 8.150 nan 0.000 0.507 193 R N 3.388 123.893 120.500 0.007 0.000 2.629 193 R HA 0.250 4.593 4.340 0.004 0.000 0.277 193 R C -2.940 173.368 176.300 0.013 0.000 1.637 193 R CA -1.380 54.727 56.100 0.011 0.000 1.663 193 R CB 0.791 31.098 30.300 0.012 0.000 1.228 193 R HN 0.571 nan 8.270 nan 0.000 0.632 194 P HA 0.044 nan 4.420 nan 0.000 0.269 194 P C -0.094 177.219 177.300 0.022 0.000 1.215 194 P CA 0.167 63.275 63.100 0.013 0.000 0.780 194 P CB 1.014 32.718 31.700 0.008 0.000 0.898 195 S N 0.130 115.847 115.700 0.028 0.000 2.595 195 S HA 0.899 5.371 4.470 0.004 0.000 0.281 195 S C -1.114 173.517 174.600 0.052 0.000 1.117 195 S CA -0.637 57.587 58.200 0.039 0.000 0.873 195 S CB 2.018 65.240 63.200 0.038 0.000 1.108 195 S HN 0.750 nan 8.310 nan 0.000 0.477 196 A N 0.705 123.566 122.820 0.069 0.000 2.602 196 A HA 0.923 5.246 4.320 0.004 0.000 0.290 196 A C -0.894 176.764 177.584 0.124 0.000 1.114 196 A CA -0.560 51.535 52.037 0.096 0.000 0.683 196 A CB 0.931 19.992 19.000 0.101 0.000 1.281 196 A HN 2.201 nan 8.150 nan 0.000 0.416 197 Y N -3.334 117.071 120.300 0.174 0.000 2.644 197 Y HA 0.911 5.463 4.550 0.004 0.000 0.338 197 Y C -1.158 174.968 175.900 0.377 0.000 1.119 197 Y CA -1.988 56.243 58.100 0.219 0.000 1.060 197 Y CB 1.097 39.653 38.460 0.161 0.000 1.294 197 Y HN 1.451 nan 8.280 nan 0.000 0.472 198 W N 2.236 123.608 121.300 0.121 0.000 3.118 198 W HA 0.650 5.312 4.660 0.003 0.000 0.328 198 W C -2.459 174.182 176.519 0.203 0.000 1.239 198 W CA -1.425 55.990 57.345 0.117 0.000 1.176 198 W CB 2.375 31.862 29.460 0.044 0.000 1.433 198 W HN 1.076 nan 8.180 nan 0.000 0.562 199 Y N 0.940 120.854 120.300 -0.643 0.000 2.609 199 Y HA 0.651 5.203 4.550 0.003 0.000 0.336 199 Y C -1.512 174.123 175.900 -0.441 0.000 1.129 199 Y CA -1.141 56.754 58.100 -0.341 0.000 1.040 199 Y CB 1.389 39.717 38.460 -0.220 0.000 1.310 199 Y HN 0.246 nan 8.280 nan 0.000 0.460 200 E N 1.479 121.595 120.200 -0.140 0.000 2.317 200 E HA 0.633 4.985 4.350 0.004 0.000 0.270 200 E C -1.389 175.282 176.600 0.118 0.000 0.885 200 E CA -0.609 55.724 56.400 -0.111 0.000 0.760 200 E CB 2.394 32.125 29.700 0.051 0.000 1.227 200 E HN 0.843 nan 8.360 nan 0.000 0.434 201 S N -0.081 115.682 115.700 0.105 0.000 2.607 201 S HA 0.872 5.344 4.470 0.004 0.000 0.273 201 S C -0.586 174.118 174.600 0.172 0.000 1.148 201 S CA -0.555 57.759 58.200 0.189 0.000 0.833 201 S CB 1.848 65.180 63.200 0.219 0.000 1.130 201 S HN 0.595 nan 8.310 nan 0.000 0.470 202 S N 0.068 115.911 115.700 0.239 0.000 2.636 202 S HA 0.502 4.974 4.470 0.004 0.000 0.268 202 S C -0.034 174.753 174.600 0.311 0.000 1.159 202 S CA -1.033 57.312 58.200 0.240 0.000 0.815 202 S CB 0.115 63.450 63.200 0.225 0.000 1.130 202 S HN 0.669 nan 8.310 nan 0.000 0.471 203 L N -0.703 120.691 121.223 0.285 0.000 2.375 203 L HA 0.317 4.660 4.340 0.004 0.000 0.215 203 L C -0.511 176.429 176.870 0.118 0.000 1.108 203 L CA 0.686 55.632 54.840 0.177 0.000 0.830 203 L CB -0.193 41.951 42.059 0.142 0.000 0.959 203 L HN 0.577 nan 8.230 nan 0.000 0.457 204 Y N -1.193 119.254 120.300 0.246 0.000 2.376 204 Y HA 0.155 4.707 4.550 0.004 0.000 0.340 204 Y C 0.901 176.685 175.900 -0.193 0.000 0.965 204 Y CA -0.842 57.330 58.100 0.120 0.000 1.078 204 Y CB 1.713 40.207 38.460 0.056 0.000 1.193 204 Y HN -0.155 nan 8.280 nan 0.000 0.452 205 M N 2.194 121.449 119.600 -0.575 0.000 2.108 205 M HA -0.226 4.256 4.480 0.004 0.000 0.261 205 M C 1.679 177.843 176.300 -0.226 0.000 1.066 205 M CA 1.927 56.771 55.300 -0.760 0.000 1.107 205 M CB -0.549 31.581 32.600 -0.783 0.000 1.356 205 M HN 0.782 nan 8.290 nan 0.000 0.406 206 N N -0.388 118.270 118.700 -0.070 0.000 2.223 206 N HA -0.169 4.574 4.740 0.004 0.000 0.185 206 N C 0.481 175.996 175.510 0.009 0.000 1.016 206 N CA 1.609 54.653 53.050 -0.010 0.000 0.863 206 N CB -0.110 38.393 38.487 0.026 0.000 0.983 206 N HN 0.449 nan 8.380 nan 0.000 0.429 207 D N 0.496 120.924 120.400 0.046 0.000 2.348 207 D HA -0.003 4.639 4.640 0.004 0.000 0.211 207 D C 0.478 176.815 176.300 0.061 0.000 0.998 207 D CA -0.126 53.906 54.000 0.054 0.000 0.873 207 D CB -0.003 40.845 40.800 0.081 0.000 0.925 207 D HN 0.208 nan 8.370 nan 0.000 0.524 208 L N 1.615 122.867 121.223 0.049 0.000 2.455 208 L HA 0.107 4.449 4.340 0.004 0.000 0.272 208 L C -0.119 176.790 176.870 0.066 0.000 1.174 208 L CA -0.045 54.838 54.840 0.071 0.000 0.869 208 L CB 0.211 42.308 42.059 0.063 0.000 1.130 208 L HN -0.132 nan 8.230 nan 0.000 0.474 209 I N 6.462 127.080 120.570 0.081 0.000 2.517 209 I HA 0.033 4.206 4.170 0.004 0.000 0.285 209 I C 0.942 177.119 176.117 0.100 0.000 1.106 209 I CA 0.365 61.715 61.300 0.084 0.000 1.402 209 I CB 0.236 38.294 38.000 0.097 0.000 1.399 209 I HN 0.729 nan 8.210 nan 0.000 0.535 210 K N 4.953 125.404 120.400 0.085 0.000 2.391 210 K HA 0.232 4.555 4.320 0.004 0.000 0.197 210 K C 0.050 176.701 176.600 0.085 0.000 1.087 210 K CA 0.089 56.431 56.287 0.092 0.000 1.012 210 K CB 0.501 33.043 32.500 0.069 0.000 0.925 210 K HN 0.445 nan 8.250 nan 0.000 0.547 211 K N 0.008 120.451 120.400 0.070 0.000 2.203 211 K HA 0.374 4.696 4.320 0.004 0.000 0.251 211 K C 0.349 176.980 176.600 0.052 0.000 0.944 211 K CA -0.073 56.246 56.287 0.052 0.000 0.829 211 K CB 1.825 34.343 32.500 0.030 0.000 1.125 211 K HN 0.163 nan 8.250 nan 0.000 0.430 212 G N 1.362 110.181 108.800 0.032 0.000 2.175 212 G HA2 -0.248 3.714 3.960 0.004 0.000 0.244 212 G HA3 -0.248 3.714 3.960 0.004 0.000 0.244 212 G C 0.773 175.666 174.900 -0.011 0.000 0.982 212 G CA 0.124 45.218 45.100 -0.010 0.000 0.641 212 G HN 0.601 nan 8.290 nan 0.000 0.527 213 I N 1.036 121.663 120.570 0.095 0.000 2.233 213 I HA 0.057 4.229 4.170 0.004 0.000 0.243 213 I C 2.936 179.141 176.117 0.147 0.000 1.093 213 I CA 1.611 63.041 61.300 0.217 0.000 1.380 213 I CB -0.499 37.676 38.000 0.292 0.000 1.067 213 I HN 0.238 nan 8.210 nan 0.000 0.413 214 G N -0.182 108.677 108.800 0.099 0.000 2.402 214 G HA2 -0.259 3.703 3.960 0.004 0.000 0.216 214 G HA3 -0.259 3.703 3.960 0.004 0.000 0.216 214 G C 1.552 176.470 174.900 0.030 0.000 1.162 214 G CA 0.373 45.518 45.100 0.076 0.000 0.777 214 G HN 0.353 nan 8.290 nan 0.000 0.539 215 Q N 0.256 120.054 119.800 -0.004 0.000 2.045 215 Q HA -0.167 4.175 4.340 0.004 0.000 0.206 215 Q C 2.509 178.457 176.000 -0.088 0.000 0.991 215 Q CA 1.735 57.513 55.803 -0.042 0.000 0.851 215 Q CB -0.163 28.541 28.738 -0.057 0.000 0.911 215 Q HN 0.423 nan 8.270 nan 0.000 0.418 216 K N -0.289 120.008 120.400 -0.171 0.000 2.063 216 K HA -0.151 4.172 4.320 0.004 0.000 0.208 216 K C 2.052 178.565 176.600 -0.145 0.000 1.048 216 K CA 1.139 57.236 56.287 -0.316 0.000 0.928 216 K CB -0.189 31.819 32.500 -0.820 0.000 0.713 216 K HN 0.268 nan 8.250 nan 0.000 0.442 217 A N 1.270 124.097 122.820 0.011 0.000 1.933 217 A HA -0.156 4.166 4.320 0.004 0.000 0.218 217 A C 2.068 179.684 177.584 0.054 0.000 1.175 217 A CA 1.142 53.242 52.037 0.104 0.000 0.628 217 A CB -0.464 18.631 19.000 0.159 0.000 0.814 217 A HN 0.238 nan 8.150 nan 0.000 0.444 218 L N 0.232 121.470 121.223 0.024 0.000 2.017 218 L HA -0.137 4.206 4.340 0.004 0.000 0.208 218 L C 2.149 179.023 176.870 0.006 0.000 1.073 218 L CA 2.460 57.310 54.840 0.017 0.000 0.745 218 L CB -0.801 41.263 42.059 0.008 0.000 0.894 218 L HN 0.531 nan 8.230 nan 0.000 0.432 219 E N -0.649 119.537 120.200 -0.023 0.000 2.085 219 E HA -0.259 4.093 4.350 0.004 0.000 0.194 219 E C 2.286 178.886 176.600 -0.000 0.000 0.994 219 E CA 1.518 57.900 56.400 -0.031 0.000 0.801 219 E CB -0.171 29.482 29.700 -0.079 0.000 0.743 219 E HN 0.466 nan 8.360 nan 0.000 0.453 220 R N 0.243 120.747 120.500 0.007 0.000 2.092 220 R HA -0.084 4.258 4.340 0.004 0.000 0.231 220 R C 2.469 178.811 176.300 0.070 0.000 1.119 220 R CA 0.928 57.061 56.100 0.054 0.000 0.970 220 R CB -0.358 29.994 30.300 0.086 0.000 0.864 220 R HN 0.075 nan 8.270 nan 0.000 0.440 221 V N 0.931 120.879 119.914 0.057 0.000 2.591 221 V HA -0.095 4.027 4.120 0.004 0.000 0.249 221 V C 1.809 177.928 176.094 0.043 0.000 1.053 221 V CA 1.369 63.699 62.300 0.051 0.000 1.068 221 V CB -0.080 31.771 31.823 0.047 0.000 0.689 221 V HN 0.273 nan 8.190 nan 0.000 0.462 222 L N -0.404 120.844 121.223 0.042 0.000 2.201 222 L HA -0.087 4.255 4.340 0.004 0.000 0.212 222 L C 2.656 179.566 176.870 0.066 0.000 1.105 222 L CA 1.388 56.253 54.840 0.041 0.000 0.775 222 L CB -0.540 41.537 42.059 0.030 0.000 0.913 222 L HN 0.211 nan 8.230 nan 0.000 0.440 223 R N 0.123 120.685 120.500 0.103 0.000 2.280 223 R HA -0.080 4.262 4.340 0.004 0.000 0.207 223 R C 1.787 178.155 176.300 0.114 0.000 1.043 223 R CA 0.605 56.833 56.100 0.214 0.000 1.006 223 R CB 0.008 30.500 30.300 0.321 0.000 0.885 223 R HN 0.345 nan 8.270 nan 0.000 0.467 224 K N 0.360 120.780 120.400 0.032 0.000 2.459 224 K HA 0.074 4.396 4.320 0.004 0.000 0.193 224 K C 0.252 176.823 176.600 -0.047 0.000 1.030 224 K CA 0.249 56.511 56.287 -0.043 0.000 1.026 224 K CB 0.212 32.701 32.500 -0.019 0.000 0.809 224 K HN 0.129 nan 8.250 nan 0.000 0.504 225 L N 0.857 122.074 121.223 -0.010 0.000 2.416 225 L HA 0.084 4.426 4.340 0.004 0.000 0.272 225 L C 1.200 178.056 176.870 -0.024 0.000 1.161 225 L CA 0.327 55.161 54.840 -0.009 0.000 0.845 225 L CB 0.671 42.737 42.059 0.012 0.000 1.119 225 L HN 0.444 nan 8.230 nan 0.000 0.464 226 G N 1.893 110.675 108.800 -0.030 0.000 2.157 226 G HA2 -0.256 3.706 3.960 0.004 0.000 0.248 226 G HA3 -0.256 3.706 3.960 0.004 0.000 0.248 226 G C 0.277 175.136 174.900 -0.068 0.000 0.979 226 G CA -0.324 44.755 45.100 -0.034 0.000 0.650 226 G HN 0.627 nan 8.290 nan 0.000 0.529 227 Q N 0.207 119.948 119.800 -0.098 0.000 2.315 227 Q HA 0.482 4.824 4.340 0.004 0.000 0.289 227 Q C 0.374 176.319 176.000 -0.093 0.000 1.044 227 Q CA 0.780 56.501 55.803 -0.137 0.000 0.920 227 Q CB 0.483 29.131 28.738 -0.149 0.000 1.214 227 Q HN 0.439 nan 8.270 nan 0.000 0.392 228 K N 1.753 122.094 120.400 -0.099 0.000 2.536 228 K HA 0.346 4.668 4.320 0.004 0.000 0.269 228 K C -1.032 175.526 176.600 -0.070 0.000 0.965 228 K CA -0.942 55.306 56.287 -0.065 0.000 0.860 228 K CB 1.980 34.451 32.500 -0.049 0.000 1.423 228 K HN 0.330 nan 8.250 nan 0.000 0.438 229 K N 0.915 121.289 120.400 -0.044 0.000 2.276 229 K HA 0.218 4.540 4.320 0.004 0.000 0.259 229 K C 0.146 176.724 176.600 -0.037 0.000 1.001 229 K CA -0.371 55.895 56.287 -0.035 0.000 0.927 229 K CB 0.593 33.088 32.500 -0.008 0.000 0.969 229 K HN 0.387 nan 8.250 nan 0.000 0.490 230 V N -2.293 117.599 119.914 -0.037 0.000 3.155 230 V HA 0.325 4.447 4.120 0.004 0.000 0.313 230 V C -0.388 175.743 176.094 0.061 0.000 1.162 230 V CA -1.159 61.135 62.300 -0.010 0.000 1.048 230 V CB 1.599 33.377 31.823 -0.075 0.000 1.092 230 V HN 0.659 nan 8.190 nan 0.000 0.447 231 Q N 0.981 120.851 119.800 0.118 0.000 2.361 231 Q HA 0.287 4.629 4.340 0.004 0.000 0.276 231 Q C 0.403 176.533 176.000 0.217 0.000 1.022 231 Q CA 0.355 56.237 55.803 0.132 0.000 0.898 231 Q CB 0.687 29.486 28.738 0.102 0.000 1.246 231 Q HN 1.119 nan 8.270 nan 0.000 0.410 232 S N 1.877 117.672 115.700 0.159 0.000 2.572 232 S HA 0.703 5.175 4.470 0.004 0.000 0.279 232 S C 0.485 175.187 174.600 0.171 0.000 1.341 232 S CA 0.212 58.529 58.200 0.195 0.000 1.043 232 S CB 0.805 64.074 63.200 0.116 0.000 0.887 232 S HN 1.210 nan 8.310 nan 0.000 0.516 233 G N 2.257 111.191 108.800 0.224 0.000 2.350 233 G HA2 0.162 4.124 3.960 0.004 0.000 0.276 233 G HA3 0.162 4.124 3.960 0.004 0.000 0.276 233 G C -1.983 172.991 174.900 0.125 0.000 1.313 233 G CA -0.963 44.181 45.100 0.075 0.000 0.903 233 G HN 0.453 nan 8.290 nan 0.000 0.490 234 K N -0.044 120.338 120.400 -0.030 0.000 2.249 234 K HA 0.620 4.942 4.320 0.004 0.000 0.280 234 K C -1.299 175.247 176.600 -0.090 0.000 1.033 234 K CA 0.027 56.347 56.287 0.055 0.000 0.946 234 K CB 1.142 33.644 32.500 0.005 0.000 1.005 234 K HN 0.482 nan 8.250 nan 0.000 0.469 235 Y N -0.840 119.598 120.300 0.230 0.000 2.588 235 Y HA 0.154 4.707 4.550 0.004 0.000 0.343 235 Y C 0.277 176.294 175.900 0.194 0.000 1.065 235 Y CA -0.815 57.367 58.100 0.135 0.000 1.038 235 Y CB 1.823 40.253 38.460 -0.051 0.000 1.297 235 Y HN 0.379 nan 8.280 nan 0.000 0.467 236 T N 3.409 118.135 114.554 0.287 0.000 2.853 236 T HA 0.196 4.549 4.350 0.004 0.000 0.298 236 T C -0.252 174.614 174.700 0.276 0.000 0.978 236 T CA -0.003 62.240 62.100 0.239 0.000 1.152 236 T CB -0.028 68.930 68.868 0.151 0.000 0.914 236 T HN 0.471 nan 8.240 nan 0.000 0.539 237 M N 4.867 124.671 119.600 0.340 0.000 2.129 237 M HA 0.462 4.945 4.480 0.004 0.000 0.348 237 M C -1.305 175.169 176.300 0.291 0.000 1.116 237 M CA -0.628 54.894 55.300 0.369 0.000 1.022 237 M CB 0.579 33.455 32.600 0.461 0.000 1.599 237 M HN 0.298 nan 8.290 nan 0.000 0.449 238 V N 5.877 125.906 119.914 0.191 0.000 2.483 238 V HA 0.580 4.702 4.120 0.004 0.000 0.295 238 V C -0.525 175.658 176.094 0.149 0.000 1.035 238 V CA -0.707 61.678 62.300 0.141 0.000 0.896 238 V CB 1.665 33.535 31.823 0.078 0.000 0.986 238 V HN 0.682 nan 8.190 nan 0.000 0.447 239 V N 3.597 123.607 119.914 0.160 0.000 2.588 239 V HA 0.429 4.551 4.120 0.004 0.000 0.304 239 V C -0.483 175.690 176.094 0.132 0.000 1.042 239 V CA -0.933 61.462 62.300 0.158 0.000 0.877 239 V CB 1.978 33.953 31.823 0.253 0.000 0.996 239 V HN 1.036 nan 8.190 nan 0.000 0.425 240 D N 4.964 125.434 120.400 0.116 0.000 2.377 240 D HA 0.296 4.939 4.640 0.004 0.000 0.245 240 D C -2.133 174.251 176.300 0.141 0.000 1.196 240 D CA -2.164 51.906 54.000 0.116 0.000 0.962 240 D CB 0.682 41.549 40.800 0.113 0.000 1.127 240 D HN 0.210 nan 8.370 nan 0.000 0.471 241 P HA -0.071 nan 4.420 nan 0.000 0.221 241 P C 1.389 178.769 177.300 0.133 0.000 1.150 241 P CA 0.846 64.027 63.100 0.135 0.000 0.800 241 P CB -0.031 31.741 31.700 0.120 0.000 0.787 242 M N -0.581 119.105 119.600 0.144 0.000 2.267 242 M HA -0.102 4.380 4.480 0.004 0.000 0.263 242 M C 0.987 177.368 176.300 0.135 0.000 1.063 242 M CA 1.811 57.179 55.300 0.114 0.000 1.090 242 M CB -0.803 31.897 32.600 0.166 0.000 1.392 242 M HN -0.136 nan 8.290 nan 0.000 0.422 243 N N -2.038 116.768 118.700 0.177 0.000 2.193 243 N HA 0.151 4.894 4.740 0.004 0.000 0.210 243 N C 1.113 176.813 175.510 0.317 0.000 1.215 243 N CA 0.272 53.477 53.050 0.257 0.000 0.901 243 N CB 0.457 39.096 38.487 0.252 0.000 1.060 243 N HN 0.223 nan 8.380 nan 0.000 0.508 244 S N 0.620 116.481 115.700 0.268 0.000 2.423 244 S HA -0.003 4.469 4.470 0.004 0.000 0.231 244 S C 1.937 176.738 174.600 0.336 0.000 1.014 244 S CA 0.789 59.174 58.200 0.309 0.000 0.965 244 S CB 0.073 63.434 63.200 0.268 0.000 0.785 244 S HN 0.252 nan 8.310 nan 0.000 0.495 245 S N 1.235 117.112 115.700 0.295 0.000 2.402 245 S HA -0.041 4.431 4.470 0.004 0.000 0.229 245 S C 1.936 176.714 174.600 0.297 0.000 1.021 245 S CA 0.553 58.976 58.200 0.371 0.000 0.974 245 S CB -0.218 63.198 63.200 0.360 0.000 0.800 245 S HN 0.361 nan 8.310 nan 0.000 0.484 246 R N 1.449 122.027 120.500 0.130 0.000 2.096 246 R HA -0.062 4.280 4.340 0.004 0.000 0.240 246 R C 1.973 178.175 176.300 -0.163 0.000 1.139 246 R CA 1.403 57.435 56.100 -0.113 0.000 0.952 246 R CB -0.820 29.270 30.300 -0.351 0.000 0.854 246 R HN 0.423 nan 8.270 nan 0.000 0.436 247 L N 0.615 121.811 121.223 -0.045 0.000 2.291 247 L HA -0.147 4.195 4.340 0.004 0.000 0.214 247 L C 2.369 179.515 176.870 0.460 0.000 1.120 247 L CA 0.253 55.128 54.840 0.058 0.000 0.799 247 L CB -0.260 41.804 42.059 0.008 0.000 0.925 247 L HN 0.166 nan 8.230 nan 0.000 0.446 248 L N -1.243 120.264 121.223 0.475 0.000 2.209 248 L HA -0.059 4.283 4.340 0.004 0.000 0.207 248 L C 2.625 179.609 176.870 0.191 0.000 1.094 248 L CA 1.304 56.283 54.840 0.231 0.000 0.790 248 L CB -0.327 41.781 42.059 0.081 0.000 0.932 248 L HN 0.092 nan 8.230 nan 0.000 0.447 249 S N 0.286 116.207 115.700 0.368 0.000 2.368 249 S HA -0.111 4.361 4.470 0.004 0.000 0.226 249 S C -0.431 174.332 174.600 0.271 0.000 1.044 249 S CA 2.052 60.517 58.200 0.441 0.000 1.062 249 S CB -1.148 62.196 63.200 0.240 0.000 0.931 249 S HN 0.419 nan 8.310 nan 0.000 0.440 250 P HA -0.041 nan 4.420 nan 0.000 0.223 250 P C 1.460 178.956 177.300 0.328 0.000 1.151 250 P CA 0.932 64.203 63.100 0.284 0.000 0.787 250 P CB -0.210 31.682 31.700 0.320 0.000 0.788 251 M N -1.021 118.741 119.600 0.270 0.000 2.132 251 M HA -0.064 4.418 4.480 0.004 0.000 0.263 251 M C 2.040 178.371 176.300 0.053 0.000 1.065 251 M CA 1.274 56.673 55.300 0.165 0.000 1.122 251 M CB -1.165 31.435 32.600 -0.001 0.000 1.365 251 M HN -0.062 nan 8.290 nan 0.000 0.411 252 I N -0.081 120.525 120.570 0.060 0.000 2.315 252 I HA -0.154 4.019 4.170 0.004 0.000 0.248 252 I C 2.389 178.560 176.117 0.090 0.000 1.117 252 I CA 1.040 62.372 61.300 0.052 0.000 1.404 252 I CB -1.502 36.488 38.000 -0.017 0.000 1.071 252 I HN 0.214 nan 8.210 nan 0.000 0.419 253 S N 1.346 117.111 115.700 0.109 0.000 2.383 253 S HA -0.123 4.349 4.470 0.004 0.000 0.229 253 S C 2.173 176.784 174.600 0.017 0.000 1.030 253 S CA 1.308 59.556 58.200 0.081 0.000 1.002 253 S CB -0.291 62.973 63.200 0.106 0.000 0.829 253 S HN 0.555 nan 8.310 nan 0.000 0.467 254 A N 0.874 123.655 122.820 -0.064 0.000 2.121 254 A HA 0.127 4.449 4.320 0.004 0.000 0.218 254 A C 1.780 179.275 177.584 -0.148 0.000 1.154 254 A CA 0.766 52.664 52.037 -0.233 0.000 0.679 254 A CB -0.496 18.064 19.000 -0.733 0.000 0.795 254 A HN 0.491 nan 8.150 nan 0.000 0.458 255 L N -0.132 121.086 121.223 -0.007 0.000 2.591 255 L HA 0.057 4.400 4.340 0.004 0.000 0.228 255 L C -0.009 176.926 176.870 0.108 0.000 1.133 255 L CA -0.378 54.529 54.840 0.112 0.000 0.880 255 L CB -0.453 41.742 42.059 0.227 0.000 1.033 255 L HN 0.232 nan 8.230 nan 0.000 0.450 256 N N 0.946 119.679 118.700 0.056 0.000 2.513 256 N HA 0.037 4.780 4.740 0.004 0.000 0.268 256 N C 1.191 176.681 175.510 -0.033 0.000 1.180 256 N CA 0.496 53.581 53.050 0.059 0.000 0.948 256 N CB 1.705 40.215 38.487 0.039 0.000 1.083 256 N HN 0.033 nan 8.380 nan 0.000 0.455 257 G N 1.050 109.845 108.800 -0.009 0.000 2.442 257 G HA2 -0.278 3.684 3.960 0.004 0.000 0.219 257 G HA3 -0.278 3.684 3.960 0.004 0.000 0.219 257 G C 1.461 176.321 174.900 -0.066 0.000 1.141 257 G CA 1.277 46.336 45.100 -0.067 0.000 0.763 257 G HN 0.612 nan 8.290 nan 0.000 0.554 258 S N 1.074 116.764 115.700 -0.017 0.000 2.387 258 S HA 0.221 4.693 4.470 0.004 0.000 0.226 258 S C 2.617 177.200 174.600 -0.028 0.000 1.026 258 S CA 1.320 59.518 58.200 -0.004 0.000 0.972 258 S CB -0.435 62.785 63.200 0.033 0.000 0.814 258 S HN 0.559 nan 8.310 nan 0.000 0.477 259 A N 2.152 124.949 122.820 -0.038 0.000 1.902 259 A HA 0.121 4.443 4.320 0.004 0.000 0.217 259 A C 2.311 179.841 177.584 -0.090 0.000 1.181 259 A CA 1.443 53.451 52.037 -0.049 0.000 0.623 259 A CB -0.886 18.087 19.000 -0.045 0.000 0.818 259 A HN 0.537 nan 8.150 nan 0.000 0.443 260 L N -0.953 120.178 121.223 -0.154 0.000 2.056 260 L HA -0.195 4.147 4.340 0.004 0.000 0.207 260 L C 2.894 179.675 176.870 -0.148 0.000 1.078 260 L CA 1.518 56.229 54.840 -0.216 0.000 0.749 260 L CB -0.477 41.352 42.059 -0.383 0.000 0.901 260 L HN 0.466 nan 8.230 nan 0.000 0.433 261 Q N 0.118 119.844 119.800 -0.123 0.000 2.119 261 Q HA -0.195 4.147 4.340 0.004 0.000 0.201 261 Q C 1.981 177.939 176.000 -0.070 0.000 0.972 261 Q CA 1.390 57.132 55.803 -0.101 0.000 0.847 261 Q CB 0.042 28.719 28.738 -0.102 0.000 0.903 261 Q HN 0.518 nan 8.270 nan 0.000 0.433 262 Q N 0.481 120.250 119.800 -0.051 0.000 2.482 262 Q HA -0.007 4.336 4.340 0.004 0.000 0.209 262 Q C -0.142 175.843 176.000 -0.025 0.000 0.961 262 Q CA 0.218 56.005 55.803 -0.027 0.000 0.945 262 Q CB 0.189 28.921 28.738 -0.011 0.000 1.012 262 Q HN 0.328 nan 8.270 nan 0.000 0.515 263 K N 0.883 121.259 120.400 -0.040 0.000 3.096 263 K HA -0.191 4.132 4.320 0.004 0.000 0.266 263 K C -0.188 176.408 176.600 -0.006 0.000 1.043 263 K CA 0.471 56.741 56.287 -0.028 0.000 0.758 263 K CB -1.226 31.262 32.500 -0.020 0.000 1.260 263 K HN 0.057 nan 8.250 nan 0.000 0.481 264 N N 0.807 119.502 118.700 -0.008 0.000 2.696 264 N HA 0.140 4.882 4.740 0.004 0.000 0.308 264 N C -1.940 173.582 175.510 0.021 0.000 1.915 264 N CA -0.212 52.850 53.050 0.021 0.000 0.906 264 N CB 1.232 39.733 38.487 0.023 0.000 1.284 264 N HN 0.212 nan 8.380 nan 0.000 0.488 265 S N 0.504 116.209 115.700 0.007 0.000 2.668 265 S HA 0.233 4.705 4.470 0.004 0.000 0.277 265 S C 0.433 175.029 174.600 -0.006 0.000 1.170 265 S CA -0.753 57.416 58.200 -0.053 0.000 0.994 265 S CB -0.194 62.910 63.200 -0.160 0.000 1.051 265 S HN 0.249 nan 8.310 nan 0.000 0.484 266 F N 3.801 123.784 119.950 0.054 0.000 2.699 266 F HA 0.369 4.898 4.527 0.004 0.000 0.298 266 F C 0.783 176.637 175.800 0.089 0.000 1.154 266 F CA 0.291 58.332 58.000 0.068 0.000 1.457 266 F CB -0.242 38.808 39.000 0.082 0.000 1.106 266 F HN 0.462 nan 8.300 nan 0.000 0.585 267 L N 0.943 121.990 121.223 -0.294 0.000 2.667 267 L HA 0.257 4.599 4.340 0.004 0.000 0.232 267 L C 0.375 177.272 176.870 0.045 0.000 1.138 267 L CA -0.534 54.248 54.840 -0.096 0.000 0.921 267 L CB -0.041 41.911 42.059 -0.178 0.000 1.180 267 L HN 0.182 nan 8.230 nan 0.000 0.487 268 L N 1.380 122.594 121.223 -0.015 0.000 2.490 268 L HA 0.069 4.412 4.340 0.004 0.000 0.274 268 L C 0.755 177.669 176.870 0.074 0.000 1.201 268 L CA 0.688 55.518 54.840 -0.017 0.000 0.869 268 L CB -0.019 42.013 42.059 -0.046 0.000 1.123 268 L HN 0.248 nan 8.230 nan 0.000 0.484 269 N N 2.135 120.905 118.700 0.116 0.000 2.782 269 N HA -0.184 4.559 4.740 0.004 0.000 0.251 269 N C -0.057 175.508 175.510 0.092 0.000 1.101 269 N CA 1.067 54.176 53.050 0.098 0.000 0.764 269 N CB -0.742 37.778 38.487 0.055 0.000 1.122 269 N HN 0.608 nan 8.380 nan 0.000 0.561 270 K N -0.126 120.345 120.400 0.119 0.000 2.374 270 K HA 0.234 4.557 4.320 0.004 0.000 0.202 270 K C 0.609 177.177 176.600 -0.054 0.000 1.040 270 K CA -0.457 55.862 56.287 0.053 0.000 1.085 270 K CB 0.401 32.951 32.500 0.084 0.000 0.873 270 K HN 0.196 nan 8.250 nan 0.000 0.539 271 L N 2.302 123.447 121.223 -0.130 0.000 2.499 271 L HA -0.027 4.315 4.340 0.004 0.000 0.273 271 L C -0.128 176.624 176.870 -0.197 0.000 1.195 271 L CA 1.132 55.764 54.840 -0.347 0.000 0.882 271 L CB -0.479 41.293 42.059 -0.479 0.000 1.133 271 L HN 0.457 nan 8.230 nan 0.000 0.483 272 N N 0.893 119.464 118.700 -0.215 0.000 2.741 272 N HA -0.194 4.548 4.740 0.004 0.000 0.251 272 N C -0.910 174.558 175.510 -0.070 0.000 1.112 272 N CA 0.887 53.857 53.050 -0.134 0.000 0.750 272 N CB -0.745 37.673 38.487 -0.115 0.000 1.119 272 N HN 0.630 nan 8.380 nan 0.000 0.561 273 E N 0.620 120.789 120.200 -0.052 0.000 2.227 273 E HA 0.249 4.601 4.350 0.004 0.000 0.268 273 E C 0.177 176.797 176.600 0.034 0.000 0.990 273 E CA -0.642 55.757 56.400 -0.001 0.000 0.856 273 E CB 0.886 30.598 29.700 0.020 0.000 1.159 273 E HN -0.034 nan 8.360 nan 0.000 0.401 274 K N 3.133 123.562 120.400 0.049 0.000 2.222 274 K HA 0.150 4.473 4.320 0.004 0.000 0.243 274 K C 0.937 177.596 176.600 0.098 0.000 1.160 274 K CA -0.080 56.250 56.287 0.072 0.000 1.090 274 K CB -0.932 31.600 32.500 0.053 0.000 1.694 274 K HN 0.562 nan 8.250 nan 0.000 0.361 275 I N -1.432 119.222 120.570 0.141 0.000 3.228 275 I HA 0.242 4.415 4.170 0.004 0.000 0.279 275 I C 0.761 176.978 176.117 0.167 0.000 1.221 275 I CA -0.194 61.204 61.300 0.163 0.000 1.458 275 I CB 0.360 38.482 38.000 0.204 0.000 1.105 275 I HN 0.139 nan 8.210 nan 0.000 0.445 276 A N 0.623 123.534 122.820 0.151 0.000 2.470 276 A HA 0.671 4.993 4.320 0.004 0.000 0.271 276 A C -0.187 177.452 177.584 0.092 0.000 1.269 276 A CA -0.346 51.760 52.037 0.114 0.000 0.828 276 A CB 0.816 19.811 19.000 -0.008 0.000 1.374 276 A HN 0.135 nan 8.150 nan 0.000 0.454 277 S N -0.805 114.952 115.700 0.094 0.000 2.568 277 S HA 0.105 4.577 4.470 0.004 0.000 0.282 277 S C 0.437 175.069 174.600 0.053 0.000 1.338 277 S CA -0.003 58.243 58.200 0.077 0.000 1.045 277 S CB 0.073 63.323 63.200 0.083 0.000 0.873 277 S HN 0.483 nan 8.310 nan 0.000 0.516 278 D N 2.421 122.849 120.400 0.046 0.000 2.228 278 D HA -0.082 4.560 4.640 0.004 0.000 0.203 278 D C 1.683 178.000 176.300 0.029 0.000 0.988 278 D CA 1.051 55.074 54.000 0.037 0.000 0.864 278 D CB 0.023 40.841 40.800 0.029 0.000 0.928 278 D HN 0.449 nan 8.370 nan 0.000 0.469 279 R N -0.166 120.347 120.500 0.023 0.000 2.299 279 R HA 0.053 4.395 4.340 0.004 0.000 0.197 279 R C 0.445 176.756 176.300 0.018 0.000 0.971 279 R CA -0.148 55.959 56.100 0.012 0.000 1.030 279 R CB -0.209 30.084 30.300 -0.011 0.000 0.932 279 R HN 0.157 nan 8.270 nan 0.000 0.477 280 L N 1.683 122.917 121.223 0.019 0.000 2.270 280 L HA 0.251 4.593 4.340 0.004 0.000 0.286 280 L C -0.914 175.957 176.870 0.001 0.000 1.059 280 L CA 0.338 55.166 54.840 -0.019 0.000 0.839 280 L CB 1.225 43.200 42.059 -0.141 0.000 1.221 280 L HN -0.144 nan 8.230 nan 0.000 0.431 281 T N 5.870 120.437 114.554 0.022 0.000 2.812 281 T HA 0.657 5.009 4.350 0.004 0.000 0.282 281 T C -1.264 173.458 174.700 0.038 0.000 0.990 281 T CA -0.329 61.802 62.100 0.052 0.000 0.960 281 T CB 1.373 70.262 68.868 0.035 0.000 0.948 281 T HN 0.415 nan 8.240 nan 0.000 0.438 282 L N 4.064 125.327 121.223 0.067 0.000 2.470 282 L HA 0.705 5.047 4.340 0.004 0.000 0.268 282 L C -0.253 176.621 176.870 0.007 0.000 0.964 282 L CA -0.117 54.742 54.840 0.031 0.000 0.839 282 L CB 2.056 44.158 42.059 0.071 0.000 1.276 282 L HN 0.806 nan 8.230 nan 0.000 0.403 283 T N -0.364 114.176 114.554 -0.024 0.000 2.924 283 T HA 0.604 4.957 4.350 0.004 0.000 0.291 283 T C -0.917 173.756 174.700 -0.045 0.000 1.045 283 T CA -0.765 61.315 62.100 -0.033 0.000 1.015 283 T CB 1.809 70.661 68.868 -0.027 0.000 1.103 283 T HN 0.488 nan 8.240 nan 0.000 0.496 284 D N 0.838 121.221 120.400 -0.028 0.000 2.280 284 D HA 0.268 4.910 4.640 0.004 0.000 0.236 284 D C -0.453 175.810 176.300 -0.062 0.000 1.082 284 D CA -0.422 53.562 54.000 -0.027 0.000 0.834 284 D CB 0.864 41.705 40.800 0.068 0.000 1.100 284 D HN 0.443 nan 8.370 nan 0.000 0.486 285 E N 5.170 125.325 120.200 -0.076 0.000 3.167 285 E HA 0.177 4.529 4.350 0.004 0.000 0.212 285 E C -1.874 174.653 176.600 -0.122 0.000 1.143 285 E CA -1.550 54.795 56.400 -0.092 0.000 1.002 285 E CB 1.464 31.139 29.700 -0.042 0.000 1.315 285 E HN 0.441 nan 8.360 nan 0.000 0.422 286 P HA -0.059 nan 4.420 nan 0.000 0.237 286 P C 0.433 177.686 177.300 -0.078 0.000 1.178 286 P CA 0.907 63.891 63.100 -0.194 0.000 0.766 286 P CB 0.081 31.637 31.700 -0.239 0.000 0.876 287 H N -1.300 117.746 119.070 -0.039 0.000 2.542 287 H HA 0.252 4.810 4.556 0.004 0.000 0.283 287 H C 0.559 175.872 175.328 -0.026 0.000 1.059 287 H CA -0.739 55.282 56.048 -0.044 0.000 1.162 287 H CB 0.020 29.858 29.762 0.127 0.000 1.539 287 H HN 0.027 nan 8.280 nan 0.000 0.543 288 L N 2.311 123.574 121.223 0.067 0.000 2.513 288 L HA 0.024 4.366 4.340 0.004 0.000 0.272 288 L C 0.132 177.023 176.870 0.034 0.000 1.187 288 L CA -0.205 54.665 54.840 0.049 0.000 0.895 288 L CB 0.569 42.646 42.059 0.030 0.000 1.147 288 L HN 0.039 nan 8.230 nan 0.000 0.483 289 V N 4.735 124.680 119.914 0.052 0.000 2.686 289 V HA 0.050 4.172 4.120 0.004 0.000 0.295 289 V C 0.818 176.948 176.094 0.060 0.000 1.055 289 V CA -0.449 61.883 62.300 0.054 0.000 1.050 289 V CB 0.909 32.774 31.823 0.069 0.000 0.984 289 V HN 0.829 nan 8.190 nan 0.000 0.482 290 K N 0.969 121.422 120.400 0.089 0.000 3.071 290 K HA -0.205 4.117 4.320 0.004 0.000 0.265 290 K C 0.125 176.795 176.600 0.116 0.000 1.060 290 K CA 0.761 57.135 56.287 0.145 0.000 0.767 290 K CB -1.171 31.390 32.500 0.101 0.000 1.241 290 K HN 0.899 nan 8.250 nan 0.000 0.486 291 A N 0.894 123.757 122.820 0.071 0.000 2.331 291 A HA 0.474 4.796 4.320 0.004 0.000 0.320 291 A C 0.100 177.703 177.584 0.032 0.000 1.138 291 A CA -0.342 51.726 52.037 0.052 0.000 0.790 291 A CB 1.657 20.677 19.000 0.033 0.000 1.206 291 A HN 0.176 nan 8.150 nan 0.000 0.470 292 S N 1.364 117.087 115.700 0.038 0.000 2.525 292 S HA 0.423 4.895 4.470 0.004 0.000 0.285 292 S C 1.465 176.061 174.600 -0.007 0.000 1.283 292 S CA 1.452 59.658 58.200 0.010 0.000 1.072 292 S CB -0.044 63.163 63.200 0.012 0.000 0.867 292 S HN 2.423 nan 8.310 nan 0.000 0.492 293 G N 3.023 111.800 108.800 -0.038 0.000 2.232 293 G HA2 -0.120 3.842 3.960 0.004 0.000 0.226 293 G HA3 -0.120 3.842 3.960 0.004 0.000 0.226 293 G C 0.285 175.141 174.900 -0.073 0.000 0.996 293 G CA -0.018 45.055 45.100 -0.045 0.000 0.626 293 G HN 1.444 nan 8.290 nan 0.000 0.509 294 A N 0.682 123.453 122.820 -0.081 0.000 2.462 294 A HA 0.735 5.057 4.320 0.004 0.000 0.243 294 A C 0.731 178.189 177.584 -0.210 0.000 1.076 294 A CA 1.280 53.241 52.037 -0.126 0.000 0.773 294 A CB 0.110 19.039 19.000 -0.118 0.000 1.010 294 A HN 1.742 nan 8.150 nan 0.000 0.493 295 R N 0.669 121.011 120.500 -0.263 0.000 2.664 295 R HA 0.349 4.691 4.340 0.004 0.000 0.260 295 R C -1.467 174.630 176.300 -0.337 0.000 1.062 295 R CA -0.744 55.131 56.100 -0.375 0.000 0.902 295 R CB 0.312 30.421 30.300 -0.317 0.000 1.258 295 R HN 0.403 nan 8.270 nan 0.000 0.465 296 Y N 0.968 121.055 120.300 -0.355 0.000 2.500 296 Y HA 0.300 4.852 4.550 0.004 0.000 0.270 296 Y C 0.144 175.947 175.900 -0.162 0.000 1.134 296 Y CA -0.230 57.634 58.100 -0.393 0.000 1.293 296 Y CB 0.247 38.117 38.460 -0.984 0.000 1.063 296 Y HN 0.494 nan 8.280 nan 0.000 0.534 297 F N -2.136 117.822 119.950 0.014 0.000 2.668 297 F HA 0.522 5.051 4.527 0.004 0.000 0.309 297 F C -0.755 175.059 175.800 0.024 0.000 1.117 297 F CA -2.050 55.977 58.000 0.045 0.000 0.951 297 F CB 0.724 39.764 39.000 0.067 0.000 1.323 297 F HN -0.184 nan 8.300 nan 0.000 0.451 298 D N -0.175 120.347 120.400 0.203 0.000 2.511 298 D HA 0.219 4.862 4.640 0.004 0.000 0.276 298 D C 0.116 176.525 176.300 0.181 0.000 1.220 298 D CA -0.461 53.608 54.000 0.116 0.000 1.077 298 D CB 0.216 41.066 40.800 0.084 0.000 1.126 298 D HN 0.489 nan 8.370 nan 0.000 0.583 299 N N -0.686 118.084 118.700 0.116 0.000 2.550 299 N HA -0.065 4.677 4.740 0.004 0.000 0.186 299 N C 0.523 176.088 175.510 0.092 0.000 1.110 299 N CA 0.421 53.548 53.050 0.128 0.000 0.912 299 N CB -0.030 38.514 38.487 0.094 0.000 0.968 299 N HN 0.518 nan 8.380 nan 0.000 0.448 300 E N -0.723 119.514 120.200 0.062 0.000 2.474 300 E HA 0.165 4.517 4.350 0.004 0.000 0.195 300 E C 0.755 177.294 176.600 -0.101 0.000 1.039 300 E CA 0.068 56.493 56.400 0.041 0.000 0.881 300 E CB 0.270 30.024 29.700 0.090 0.000 0.970 300 E HN 0.312 nan 8.360 nan 0.000 0.486 301 G N 1.753 110.363 108.800 -0.316 0.000 2.179 301 G HA2 -0.245 3.717 3.960 0.004 0.000 0.260 301 G HA3 -0.245 3.717 3.960 0.004 0.000 0.260 301 G C 0.343 175.045 174.900 -0.331 0.000 0.977 301 G CA -0.169 44.296 45.100 -1.058 0.000 0.641 301 G HN 0.181 nan 8.290 nan 0.000 0.533 302 I N 1.893 122.493 120.570 0.049 0.000 2.618 302 I HA 0.447 4.620 4.170 0.004 0.000 0.284 302 I C 1.355 177.607 176.117 0.225 0.000 1.146 302 I CA -0.351 61.048 61.300 0.165 0.000 1.425 302 I CB 0.298 38.373 38.000 0.126 0.000 1.383 302 I HN 0.462 nan 8.210 nan 0.000 0.562 303 A N 5.919 128.900 122.820 0.269 0.000 2.524 303 A HA 0.336 4.659 4.320 0.004 0.000 0.250 303 A C 0.884 178.633 177.584 0.275 0.000 1.078 303 A CA -0.328 51.915 52.037 0.343 0.000 0.761 303 A CB -0.416 18.796 19.000 0.352 0.000 1.012 303 A HN 0.841 nan 8.150 nan 0.000 0.500 304 T N 1.439 116.174 114.554 0.301 0.000 2.900 304 T HA 0.490 4.842 4.350 0.004 0.000 0.307 304 T C -0.193 174.671 174.700 0.275 0.000 1.065 304 T CA -0.231 62.015 62.100 0.244 0.000 1.105 304 T CB 0.646 69.633 68.868 0.197 0.000 0.979 304 T HN 0.687 nan 8.240 nan 0.000 0.544 305 E N 0.380 120.633 120.200 0.089 0.000 2.356 305 E HA 0.321 4.673 4.350 0.004 0.000 0.275 305 E C -0.591 175.949 176.600 -0.100 0.000 0.904 305 E CA -1.081 55.347 56.400 0.048 0.000 0.757 305 E CB 2.134 31.879 29.700 0.075 0.000 1.232 305 E HN 0.527 nan 8.360 nan 0.000 0.442 306 R N 1.920 122.343 120.500 -0.129 0.000 2.538 306 R HA 0.192 4.534 4.340 0.004 0.000 0.282 306 R C 0.015 176.286 176.300 -0.049 0.000 1.009 306 R CA 0.597 56.640 56.100 -0.096 0.000 1.063 306 R CB 0.384 30.653 30.300 -0.051 0.000 0.945 306 R HN 0.292 nan 8.270 nan 0.000 0.414 307 R N 0.590 121.060 120.500 -0.051 0.000 2.698 307 R HA 0.157 4.499 4.340 0.004 0.000 0.275 307 R C -0.915 175.340 176.300 -0.075 0.000 1.001 307 R CA -0.636 55.423 56.100 -0.067 0.000 0.896 307 R CB 2.392 32.637 30.300 -0.092 0.000 1.218 307 R HN 0.487 nan 8.270 nan 0.000 0.462 308 S N 2.757 118.400 115.700 -0.095 0.000 2.481 308 S HA 0.137 4.609 4.470 0.004 0.000 0.276 308 S C 1.265 175.758 174.600 -0.179 0.000 1.247 308 S CA -0.543 57.595 58.200 -0.103 0.000 1.053 308 S CB 0.284 63.427 63.200 -0.095 0.000 0.925 308 S HN 0.458 nan 8.310 nan 0.000 0.491 309 I N 4.319 124.787 120.570 -0.169 0.000 2.556 309 I HA 0.289 4.461 4.170 0.004 0.000 0.251 309 I C 0.102 175.893 176.117 -0.542 0.000 1.105 309 I CA 0.719 61.827 61.300 -0.319 0.000 1.436 309 I CB -0.866 37.032 38.000 -0.170 0.000 1.139 309 I HN 0.493 nan 8.210 nan 0.000 0.438 310 F N 0.852 120.727 119.950 -0.126 0.000 2.540 310 F HA 0.396 4.926 4.527 0.004 0.000 0.317 310 F C -0.304 175.451 175.800 -0.076 0.000 1.104 310 F CA -1.088 56.849 58.000 -0.105 0.000 0.913 310 F CB 1.705 40.642 39.000 -0.105 0.000 1.170 310 F HN -0.178 nan 8.300 nan 0.000 0.450 311 D N 3.703 124.172 120.400 0.115 0.000 2.461 311 D HA 0.249 4.891 4.640 0.004 0.000 0.240 311 D C -0.452 175.895 176.300 0.078 0.000 1.094 311 D CA -0.441 53.597 54.000 0.063 0.000 0.868 311 D CB 0.526 41.332 40.800 0.009 0.000 1.062 311 D HN 0.551 nan 8.370 nan 0.000 0.530 312 K N 2.760 123.205 120.400 0.074 0.000 3.156 312 K HA -0.204 4.118 4.320 0.004 0.000 0.266 312 K C 0.863 177.512 176.600 0.081 0.000 0.966 312 K CA 0.722 57.045 56.287 0.060 0.000 0.719 312 K CB -1.429 31.095 32.500 0.040 0.000 1.333 312 K HN 0.847 nan 8.250 nan 0.000 0.468 313 G N -1.649 107.224 108.800 0.121 0.000 2.195 313 G HA2 -0.293 3.670 3.960 0.004 0.000 0.246 313 G HA3 -0.293 3.670 3.960 0.004 0.000 0.246 313 G C 0.151 175.203 174.900 0.254 0.000 0.984 313 G CA -0.005 45.182 45.100 0.144 0.000 0.633 313 G HN 0.260 nan 8.290 nan 0.000 0.525 314 V N 2.052 122.086 119.914 0.200 0.000 2.461 314 V HA 0.580 4.703 4.120 0.004 0.000 0.275 314 V C 0.701 176.827 176.094 0.052 0.000 1.047 314 V CA -0.580 61.788 62.300 0.112 0.000 0.955 314 V CB 1.480 33.321 31.823 0.029 0.000 0.988 314 V HN 0.467 nan 8.190 nan 0.000 0.471 315 L N 5.697 126.873 121.223 -0.079 0.000 2.360 315 L HA 0.372 4.714 4.340 0.004 0.000 0.276 315 L C 0.888 177.494 176.870 -0.440 0.000 1.121 315 L CA 0.811 55.349 54.840 -0.502 0.000 0.845 315 L CB 0.454 42.242 42.059 -0.451 0.000 1.143 315 L HN 0.578 nan 8.230 nan 0.000 0.452 316 N N 2.075 120.471 118.700 -0.508 0.000 2.181 316 N HA 0.134 4.876 4.740 0.004 0.000 0.207 316 N C -0.428 174.814 175.510 -0.447 0.000 1.182 316 N CA 0.193 53.010 53.050 -0.389 0.000 0.893 316 N CB 0.786 39.113 38.487 -0.267 0.000 1.032 316 N HN 0.672 nan 8.380 nan 0.000 0.513 317 T N -0.371 113.835 114.554 -0.580 0.000 2.885 317 T HA 0.457 4.809 4.350 0.004 0.000 0.322 317 T C -1.941 172.355 174.700 -0.673 0.000 1.387 317 T CA -0.375 61.369 62.100 -0.594 0.000 1.041 317 T CB 0.711 69.257 68.868 -0.536 0.000 1.287 317 T HN -0.180 nan 8.240 nan 0.000 0.491 318 Y N 1.216 121.229 120.300 -0.477 0.000 2.534 318 Y HA 0.698 5.251 4.550 0.004 0.000 0.329 318 Y C -0.231 175.329 175.900 -0.566 0.000 1.154 318 Y CA -1.521 56.323 58.100 -0.426 0.000 1.192 318 Y CB 1.002 39.324 38.460 -0.230 0.000 1.275 318 Y HN 0.530 nan 8.280 nan 0.000 0.491 319 F N 2.798 122.799 119.950 0.084 0.000 2.291 319 F HA 0.455 4.985 4.527 0.004 0.000 0.368 319 F C -0.455 175.352 175.800 0.012 0.000 1.085 319 F CA -0.515 57.498 58.000 0.023 0.000 1.165 319 F CB 0.145 39.147 39.000 0.003 0.000 1.429 319 F HN 0.104 nan 8.300 nan 0.000 0.503 320 I N 3.718 124.357 120.570 0.114 0.000 2.382 320 I HA 0.216 4.388 4.170 0.004 0.000 0.286 320 I C -0.247 175.911 176.117 0.068 0.000 1.002 320 I CA -0.930 60.405 61.300 0.059 0.000 1.135 320 I CB 1.089 39.097 38.000 0.013 0.000 1.288 320 I HN 0.390 nan 8.210 nan 0.000 0.448 321 D N 3.592 124.038 120.400 0.076 0.000 2.447 321 D HA 0.104 4.747 4.640 0.004 0.000 0.265 321 D C 0.903 177.243 176.300 0.067 0.000 1.250 321 D CA -0.369 53.679 54.000 0.081 0.000 1.046 321 D CB 0.603 41.460 40.800 0.095 0.000 1.095 321 D HN 0.374 nan 8.370 nan 0.000 0.555 322 T N -0.949 113.651 114.554 0.077 0.000 2.708 322 T HA -0.192 4.160 4.350 0.004 0.000 0.266 322 T C 1.496 176.244 174.700 0.080 0.000 1.037 322 T CA 1.476 63.613 62.100 0.061 0.000 1.146 322 T CB -0.723 68.183 68.868 0.063 0.000 0.865 322 T HN 0.470 nan 8.240 nan 0.000 0.435 323 Y N 2.812 123.094 120.300 -0.030 0.000 2.097 323 Y HA -0.170 4.382 4.550 0.004 0.000 0.282 323 Y C 2.311 178.184 175.900 -0.044 0.000 1.152 323 Y CA 1.361 59.431 58.100 -0.051 0.000 1.136 323 Y CB -0.584 37.824 38.460 -0.087 0.000 0.975 323 Y HN 0.142 nan 8.280 nan 0.000 0.498 324 N N 0.348 119.002 118.700 -0.077 0.000 2.244 324 N HA -0.151 4.591 4.740 0.004 0.000 0.183 324 N C 1.958 177.379 175.510 -0.148 0.000 1.016 324 N CA 1.163 54.107 53.050 -0.176 0.000 0.866 324 N CB -0.510 37.944 38.487 -0.056 0.000 0.980 324 N HN 0.515 nan 8.380 nan 0.000 0.430 325 A N 1.638 124.410 122.820 -0.081 0.000 1.883 325 A HA -0.193 4.129 4.320 0.004 0.000 0.217 325 A C 2.236 179.764 177.584 -0.093 0.000 1.186 325 A CA 1.599 53.595 52.037 -0.069 0.000 0.624 325 A CB -0.523 18.457 19.000 -0.034 0.000 0.822 325 A HN 0.249 nan 8.150 nan 0.000 0.444 326 K N -0.166 120.169 120.400 -0.108 0.000 2.057 326 K HA -0.155 4.168 4.320 0.004 0.000 0.207 326 K C 2.023 178.531 176.600 -0.154 0.000 1.049 326 K CA 1.712 57.932 56.287 -0.111 0.000 0.931 326 K CB -0.144 32.303 32.500 -0.088 0.000 0.714 326 K HN 0.471 nan 8.250 nan 0.000 0.440 327 K N -0.186 120.064 120.400 -0.249 0.000 2.097 327 K HA -0.077 4.245 4.320 0.004 0.000 0.205 327 K C 2.000 178.506 176.600 -0.158 0.000 1.050 327 K CA 1.461 57.601 56.287 -0.245 0.000 0.938 327 K CB -0.017 32.262 32.500 -0.368 0.000 0.718 327 K HN 0.237 nan 8.250 nan 0.000 0.442 328 M N -0.532 118.983 119.600 -0.141 0.000 2.541 328 M HA 0.068 4.550 4.480 0.004 0.000 0.252 328 M C 0.642 176.896 176.300 -0.077 0.000 1.125 328 M CA 0.586 55.823 55.300 -0.104 0.000 1.091 328 M CB 0.524 33.060 32.600 -0.106 0.000 1.420 328 M HN 0.399 nan 8.290 nan 0.000 0.486 329 G N 2.143 110.897 108.800 -0.076 0.000 2.225 329 G HA2 -0.173 3.789 3.960 0.004 0.000 0.264 329 G HA3 -0.173 3.789 3.960 0.004 0.000 0.264 329 G C -0.131 174.742 174.900 -0.045 0.000 1.060 329 G CA 0.278 45.345 45.100 -0.056 0.000 0.833 329 G HN 0.504 nan 8.290 nan 0.000 0.498 330 V N -4.434 115.452 119.914 -0.047 0.000 3.158 330 V HA 0.876 4.998 4.120 0.004 0.000 0.311 330 V C -0.278 175.797 176.094 -0.032 0.000 1.181 330 V CA -1.514 60.766 62.300 -0.033 0.000 1.054 330 V CB 1.999 33.808 31.823 -0.024 0.000 1.085 330 V HN 0.023 nan 8.190 nan 0.000 0.446 331 D N 2.803 123.188 120.400 -0.025 0.000 2.304 331 D HA 0.471 5.113 4.640 0.004 0.000 0.250 331 D C -2.390 173.898 176.300 -0.020 0.000 1.107 331 D CA -0.844 53.140 54.000 -0.025 0.000 0.885 331 D CB 1.335 42.119 40.800 -0.028 0.000 1.192 331 D HN 0.630 nan 8.370 nan 0.000 0.436 332 P HA 0.102 nan 4.420 nan 0.000 0.274 332 P C 0.246 177.545 177.300 -0.002 0.000 1.237 332 P CA -0.221 62.877 63.100 -0.003 0.000 0.793 332 P CB 1.210 32.911 31.700 0.002 0.000 0.977 333 T N -0.448 114.113 114.554 0.011 0.000 3.518 333 T HA 0.423 4.775 4.350 0.004 0.000 0.211 333 T C 0.291 175.027 174.700 0.061 0.000 0.940 333 T CA 0.071 62.175 62.100 0.007 0.000 1.307 333 T CB -0.165 68.666 68.868 -0.061 0.000 1.392 333 T HN 0.360 nan 8.240 nan 0.000 0.382 334 I N 0.471 121.113 120.570 0.120 0.000 2.984 334 I HA 0.462 4.634 4.170 0.004 0.000 0.303 334 I C 0.992 177.239 176.117 0.217 0.000 1.381 334 I CA -0.145 61.256 61.300 0.168 0.000 0.988 334 I CB 2.151 40.269 38.000 0.196 0.000 1.307 334 I HN 0.417 nan 8.210 nan 0.000 0.460 335 S N 2.742 118.532 115.700 0.149 0.000 2.447 335 S HA 0.428 4.901 4.470 0.004 0.000 0.233 335 S C 0.684 175.338 174.600 0.090 0.000 1.006 335 S CA 0.678 58.949 58.200 0.118 0.000 0.957 335 S CB -0.485 62.761 63.200 0.076 0.000 0.773 335 S HN 1.295 nan 8.310 nan 0.000 0.507 336 G N 0.471 109.285 108.800 0.023 0.000 2.523 336 G HA2 0.467 4.429 3.960 0.004 0.000 0.291 336 G HA3 0.467 4.429 3.960 0.004 0.000 0.291 336 G C -0.784 173.794 174.900 -0.536 0.000 1.450 336 G CA -0.353 44.558 45.100 -0.315 0.000 0.790 336 G HN 0.553 nan 8.290 nan 0.000 0.496 337 S N -0.445 114.630 115.700 -1.042 0.000 2.589 337 S HA 0.610 5.082 4.470 0.004 0.000 0.265 337 S C 0.826 175.290 174.600 -0.226 0.000 1.342 337 S CA 0.661 58.485 58.200 -0.627 0.000 1.005 337 S CB 1.646 64.460 63.200 -0.644 0.000 0.909 337 S HN 0.750 nan 8.310 nan 0.000 0.555 338 S N 0.167 115.796 115.700 -0.119 0.000 3.148 338 S HA 0.410 4.882 4.470 0.004 0.000 0.246 338 S C 0.024 174.617 174.600 -0.011 0.000 1.041 338 S CA -0.201 57.961 58.200 -0.063 0.000 0.813 338 S CB -0.069 63.086 63.200 -0.075 0.000 0.813 338 S HN 0.715 nan 8.310 nan 0.000 0.546 339 I N 2.448 123.000 120.570 -0.030 0.000 2.497 339 I HA 0.349 4.521 4.170 0.004 0.000 0.284 339 I C -1.516 174.565 176.117 -0.059 0.000 1.060 339 I CA -0.336 60.967 61.300 0.005 0.000 1.071 339 I CB 1.900 39.901 38.000 0.000 0.000 1.216 339 I HN 0.051 nan 8.210 nan 0.000 0.442 340 L N 6.798 127.945 121.223 -0.128 0.000 2.290 340 L HA 0.514 4.856 4.340 0.004 0.000 0.284 340 L C -0.534 176.262 176.870 -0.123 0.000 1.078 340 L CA -0.707 53.980 54.840 -0.256 0.000 0.815 340 L CB 1.375 43.031 42.059 -0.671 0.000 1.162 340 L HN 0.289 nan 8.230 nan 0.000 0.435 341 V N 4.891 124.753 119.914 -0.086 0.000 2.407 341 V HA 0.356 4.478 4.120 0.004 0.000 0.291 341 V C -0.047 176.030 176.094 -0.029 0.000 1.018 341 V CA -0.400 61.881 62.300 -0.032 0.000 0.842 341 V CB 1.783 33.598 31.823 -0.014 0.000 0.996 341 V HN 0.759 nan 8.190 nan 0.000 0.426 342 M N 3.820 123.413 119.600 -0.011 0.000 2.209 342 M HA 0.443 4.925 4.480 0.004 0.000 0.355 342 M C 0.362 176.671 176.300 0.015 0.000 1.171 342 M CA -0.357 54.943 55.300 0.000 0.000 1.069 342 M CB 1.084 33.695 32.600 0.019 0.000 1.622 342 M HN 0.858 nan 8.290 nan 0.000 0.459 343 E N 3.384 123.592 120.200 0.014 0.000 2.529 343 E HA 0.006 4.359 4.350 0.004 0.000 0.259 343 E C -0.878 175.733 176.600 0.017 0.000 0.966 343 E CA 0.154 56.563 56.400 0.015 0.000 0.937 343 E CB 0.613 30.322 29.700 0.015 0.000 0.923 343 E HN 0.689 nan 8.360 nan 0.000 0.468 344 T N 1.705 116.269 114.554 0.017 0.000 2.928 344 T HA 0.604 4.956 4.350 0.004 0.000 0.284 344 T C 0.589 175.295 174.700 0.011 0.000 1.008 344 T CA -0.511 61.599 62.100 0.017 0.000 1.057 344 T CB 1.792 70.672 68.868 0.020 0.000 1.018 344 T HN 0.480 nan 8.240 nan 0.000 0.493 345 G N 0.217 109.022 108.800 0.007 0.000 2.574 345 G HA2 0.410 4.373 3.960 0.004 0.000 0.248 345 G HA3 0.410 4.373 3.960 0.004 0.000 0.248 345 G C -0.105 174.798 174.900 0.005 0.000 1.422 345 G CA -0.606 44.495 45.100 0.003 0.000 1.051 345 G HN 0.719 nan 8.290 nan 0.000 0.560 346 D N -0.747 119.655 120.400 0.003 0.000 2.407 346 D HA 0.136 4.778 4.640 0.004 0.000 0.208 346 D C 0.494 176.796 176.300 0.003 0.000 1.083 346 D CA 0.491 54.493 54.000 0.004 0.000 0.844 346 D CB 0.785 41.587 40.800 0.002 0.000 0.967 346 D HN 0.204 nan 8.370 nan 0.000 0.506 347 K N 1.494 121.895 120.400 0.002 0.000 2.156 347 K HA 0.277 4.599 4.320 0.004 0.000 0.250 347 K C 0.163 176.765 176.600 0.004 0.000 0.955 347 K CA -0.804 55.483 56.287 0.001 0.000 0.855 347 K CB 1.548 34.046 32.500 -0.002 0.000 1.101 347 K HN -0.071 nan 8.250 nan 0.000 0.434 348 N N 0.873 119.575 118.700 0.004 0.000 2.476 348 N HA 0.026 4.768 4.740 0.004 0.000 0.287 348 N C 0.761 176.275 175.510 0.006 0.000 1.262 348 N CA -0.633 52.422 53.050 0.008 0.000 0.980 348 N CB 0.055 38.546 38.487 0.007 0.000 1.163 348 N HN 0.448 nan 8.380 nan 0.000 0.592 349 L N -0.205 121.025 121.223 0.011 0.000 2.013 349 L HA -0.163 4.179 4.340 0.004 0.000 0.212 349 L C 1.181 178.049 176.870 -0.005 0.000 1.073 349 L CA 2.019 56.865 54.840 0.010 0.000 0.753 349 L CB -1.026 41.045 42.059 0.020 0.000 0.890 349 L HN 0.522 nan 8.230 nan 0.000 0.432 350 D N -0.439 119.952 120.400 -0.015 0.000 2.117 350 D HA -0.140 4.503 4.640 0.004 0.000 0.197 350 D C 2.100 178.388 176.300 -0.020 0.000 0.987 350 D CA 1.467 55.451 54.000 -0.027 0.000 0.829 350 D CB -0.490 40.289 40.800 -0.034 0.000 0.961 350 D HN 0.548 nan 8.370 nan 0.000 0.460 351 G N 0.692 109.484 108.800 -0.013 0.000 2.408 351 G HA2 -0.165 3.797 3.960 0.004 0.000 0.217 351 G HA3 -0.165 3.797 3.960 0.004 0.000 0.217 351 G C 1.838 176.734 174.900 -0.007 0.000 1.150 351 G CA 0.205 45.299 45.100 -0.010 0.000 0.776 351 G HN 0.239 nan 8.290 nan 0.000 0.542 352 L N 0.019 121.239 121.223 -0.005 0.000 2.056 352 L HA 0.009 4.351 4.340 0.004 0.000 0.207 352 L C 2.825 179.695 176.870 -0.000 0.000 1.078 352 L CA 0.667 55.505 54.840 -0.003 0.000 0.749 352 L CB -0.353 41.705 42.059 -0.002 0.000 0.901 352 L HN 0.173 nan 8.230 nan 0.000 0.433 353 I N 0.069 120.637 120.570 -0.003 0.000 2.226 353 I HA -0.287 3.885 4.170 0.004 0.000 0.245 353 I C 2.764 178.876 176.117 -0.007 0.000 1.100 353 I CA 1.170 62.467 61.300 -0.005 0.000 1.374 353 I CB -0.446 37.542 38.000 -0.020 0.000 1.057 353 I HN 0.201 nan 8.210 nan 0.000 0.413 354 A N 0.603 123.416 122.820 -0.012 0.000 2.024 354 A HA -0.133 4.189 4.320 0.004 0.000 0.220 354 A C 2.230 179.812 177.584 -0.005 0.000 1.164 354 A CA 1.827 53.857 52.037 -0.012 0.000 0.643 354 A CB -1.124 17.867 19.000 -0.015 0.000 0.806 354 A HN 0.503 nan 8.150 nan 0.000 0.451 355 G N -1.357 107.442 108.800 -0.001 0.000 3.042 355 G HA2 0.377 4.340 3.960 0.004 0.000 0.212 355 G HA3 0.377 4.340 3.960 0.004 0.000 0.212 355 G C 0.092 174.998 174.900 0.010 0.000 1.166 355 G CA 0.284 45.386 45.100 0.003 0.000 0.767 355 G HN 0.227 nan 8.290 nan 0.000 0.546 356 V N 0.599 120.521 119.914 0.014 0.000 2.394 356 V HA 0.240 4.362 4.120 0.004 0.000 0.282 356 V C 0.996 177.105 176.094 0.026 0.000 1.031 356 V CA -0.468 61.847 62.300 0.026 0.000 0.881 356 V CB 1.772 33.616 31.823 0.036 0.000 0.982 356 V HN 0.427 nan 8.190 nan 0.000 0.451 357 E N 3.852 124.069 120.200 0.028 0.000 2.086 357 E HA 0.027 4.379 4.350 0.004 0.000 0.190 357 E C 0.833 177.455 176.600 0.036 0.000 0.975 357 E CA 0.593 57.007 56.400 0.024 0.000 0.813 357 E CB 0.393 30.103 29.700 0.017 0.000 0.768 357 E HN 0.575 nan 8.360 nan 0.000 0.457 358 K N -0.137 120.294 120.400 0.053 0.000 2.668 358 K HA 0.434 4.756 4.320 0.004 0.000 0.246 358 K C -1.084 175.611 176.600 0.158 0.000 0.976 358 K CA -0.356 55.983 56.287 0.087 0.000 0.902 358 K CB 1.539 34.060 32.500 0.035 0.000 1.172 358 K HN 0.176 nan 8.250 nan 0.000 0.452 359 G N 2.987 111.891 108.800 0.173 0.000 2.721 359 G HA2 0.606 4.568 3.960 0.004 0.000 0.296 359 G HA3 0.606 4.568 3.960 0.004 0.000 0.296 359 G C -1.587 173.280 174.900 -0.055 0.000 1.383 359 G CA -0.748 44.436 45.100 0.139 0.000 0.788 359 G HN 0.430 nan 8.290 nan 0.000 0.500 360 I N 0.343 120.795 120.570 -0.196 0.000 2.533 360 I HA 0.327 4.499 4.170 0.004 0.000 0.290 360 I C -1.084 174.970 176.117 -0.104 0.000 1.056 360 I CA -0.773 60.326 61.300 -0.335 0.000 1.057 360 I CB 2.259 39.722 38.000 -0.895 0.000 1.240 360 I HN 0.376 nan 8.210 nan 0.000 0.423 361 L N 8.223 129.427 121.223 -0.031 0.000 2.265 361 L HA 0.445 4.787 4.340 0.004 0.000 0.288 361 L C -0.657 176.224 176.870 0.018 0.000 1.058 361 L CA -0.071 54.792 54.840 0.039 0.000 0.809 361 L CB 1.311 43.421 42.059 0.085 0.000 1.179 361 L HN 0.314 nan 8.230 nan 0.000 0.429 362 V N 5.114 125.033 119.914 0.009 0.000 2.385 362 V HA 0.257 4.379 4.120 0.004 0.000 0.269 362 V C 1.117 177.155 176.094 -0.093 0.000 1.043 362 V CA 0.359 62.603 62.300 -0.093 0.000 0.906 362 V CB 0.753 32.467 31.823 -0.181 0.000 0.995 362 V HN 0.967 nan 8.190 nan 0.000 0.467 363 T N 0.528 115.033 114.554 -0.082 0.000 3.054 363 T HA 0.500 4.852 4.350 0.004 0.000 0.255 363 T C 0.576 175.242 174.700 -0.057 0.000 1.035 363 T CA 0.317 62.409 62.100 -0.013 0.000 0.941 363 T CB 0.439 69.352 68.868 0.076 0.000 1.026 363 T HN 0.981 nan 8.240 nan 0.000 0.533 364 G N 0.211 108.888 108.800 -0.205 0.000 2.519 364 G HA2 0.507 4.469 3.960 0.004 0.000 0.292 364 G HA3 0.507 4.469 3.960 0.004 0.000 0.292 364 G C -2.049 172.645 174.900 -0.342 0.000 1.507 364 G CA -0.944 44.053 45.100 -0.170 0.000 0.806 364 G HN 0.122 nan 8.290 nan 0.000 0.523 365 F N 0.808 120.763 119.950 0.007 0.000 2.495 365 F HA 0.527 5.056 4.527 0.003 0.000 0.327 365 F C -0.012 175.793 175.800 0.008 0.000 1.103 365 F CA -1.077 56.919 58.000 -0.006 0.000 0.949 365 F CB 2.628 41.573 39.000 -0.092 0.000 1.142 365 F HN 0.194 nan 8.300 nan 0.000 0.457 366 N N 2.899 121.730 118.700 0.219 0.000 2.804 366 N HA 0.457 5.199 4.740 0.004 0.000 0.251 366 N C 0.048 175.649 175.510 0.150 0.000 1.250 366 N CA -0.186 52.947 53.050 0.139 0.000 0.820 366 N CB 1.335 39.875 38.487 0.087 0.000 1.156 366 N HN 0.910 nan 8.380 nan 0.000 0.512 367 G N 0.018 108.906 108.800 0.146 0.000 2.829 367 G HA2 0.355 4.318 3.960 0.004 0.000 0.628 367 G HA3 0.355 4.318 3.960 0.004 0.000 0.628 367 G C 0.026 175.054 174.900 0.214 0.000 1.412 367 G CA -0.063 45.119 45.100 0.137 0.000 0.864 367 G HN 1.116 nan 8.290 nan 0.000 0.544 368 G N -0.374 108.537 108.800 0.185 0.000 2.384 368 G HA2 0.544 4.507 3.960 0.004 0.000 0.668 368 G HA3 0.544 4.507 3.960 0.004 0.000 0.668 368 G C -0.707 174.326 174.900 0.221 0.000 1.280 368 G CA 0.445 45.670 45.100 0.207 0.000 0.992 368 G HN 3.049 nan 8.290 nan 0.000 0.512 369 N N -0.397 118.368 118.700 0.108 0.000 2.927 369 N HA 0.517 5.259 4.740 0.004 0.000 0.248 369 N C -1.332 174.159 175.510 -0.032 0.000 1.443 369 N CA -0.324 52.791 53.050 0.109 0.000 0.870 369 N CB 1.611 40.127 38.487 0.049 0.000 1.444 369 N HN 1.200 nan 8.380 nan 0.000 0.519 370 N N 0.098 118.844 118.700 0.078 0.000 2.272 370 N HA 0.160 4.902 4.740 0.004 0.000 0.305 370 N C -1.284 174.252 175.510 0.043 0.000 1.103 370 N CA -0.451 52.618 53.050 0.033 0.000 0.791 370 N CB 1.691 40.244 38.487 0.110 0.000 1.356 370 N HN 0.584 nan 8.380 nan 0.000 0.486 371 N N 0.903 119.602 118.700 -0.000 0.000 2.442 371 N HA 0.037 4.780 4.740 0.004 0.000 0.265 371 N C 0.300 175.871 175.510 0.101 0.000 1.138 371 N CA 0.087 53.154 53.050 0.027 0.000 0.956 371 N CB 0.652 39.132 38.487 -0.012 0.000 1.067 371 N HN 0.519 nan 8.380 nan 0.000 0.474 372 S N 1.865 117.658 115.700 0.156 0.000 2.423 372 S HA -0.132 4.340 4.470 0.004 0.000 0.231 372 S C 1.795 176.592 174.600 0.328 0.000 1.014 372 S CA 1.411 59.767 58.200 0.259 0.000 0.965 372 S CB -0.013 63.282 63.200 0.159 0.000 0.785 372 S HN 0.826 nan 8.310 nan 0.000 0.495 373 S N 1.011 116.836 115.700 0.208 0.000 2.470 373 S HA -0.020 4.453 4.470 0.004 0.000 0.222 373 S C 1.845 176.579 174.600 0.223 0.000 1.024 373 S CA 0.969 59.283 58.200 0.191 0.000 0.931 373 S CB -0.471 62.789 63.200 0.101 0.000 0.791 373 S HN 0.627 nan 8.310 nan 0.000 0.513 374 T N -3.158 111.482 114.554 0.144 0.000 3.023 374 T HA 0.497 4.849 4.350 0.004 0.000 0.249 374 T C 1.753 176.386 174.700 -0.111 0.000 1.050 374 T CA 0.891 63.027 62.100 0.061 0.000 1.088 374 T CB -0.258 68.607 68.868 -0.005 0.000 0.946 374 T HN 1.192 nan 8.240 nan 0.000 0.480 375 G N 1.659 110.238 108.800 -0.370 0.000 2.179 375 G HA2 -0.200 3.762 3.960 0.004 0.000 0.260 375 G HA3 -0.200 3.762 3.960 0.004 0.000 0.260 375 G C -0.341 174.321 174.900 -0.395 0.000 0.977 375 G CA 0.075 44.581 45.100 -0.990 0.000 0.641 375 G HN 0.607 nan 8.290 nan 0.000 0.533 376 D N 0.409 120.674 120.400 -0.226 0.000 2.443 376 D HA 0.531 5.173 4.640 0.004 0.000 0.239 376 D C 0.535 176.732 176.300 -0.172 0.000 1.136 376 D CA 0.783 54.656 54.000 -0.212 0.000 0.879 376 D CB 0.457 41.140 40.800 -0.195 0.000 1.195 376 D HN 0.543 nan 8.370 nan 0.000 0.443 377 F N -1.365 118.400 119.950 -0.307 0.000 2.626 377 F HA 0.651 5.180 4.527 0.003 0.000 0.311 377 F C -0.779 174.724 175.800 -0.495 0.000 1.088 377 F CA -1.114 56.600 58.000 -0.476 0.000 0.949 377 F CB 1.739 40.384 39.000 -0.592 0.000 1.322 377 F HN 0.114 nan 8.300 nan 0.000 0.461 378 S N 1.877 117.308 115.700 -0.448 0.000 2.649 378 S HA 0.700 5.172 4.470 0.004 0.000 0.274 378 S C -2.236 172.203 174.600 -0.268 0.000 1.176 378 S CA -0.368 57.648 58.200 -0.306 0.000 0.988 378 S CB 0.374 63.448 63.200 -0.209 0.000 1.071 378 S HN 0.625 nan 8.310 nan 0.000 0.478 379 Y N 1.330 121.751 120.300 0.202 0.000 2.512 379 Y HA 0.658 5.210 4.550 0.003 0.000 0.348 379 Y C 0.822 176.839 175.900 0.195 0.000 0.990 379 Y CA -0.851 57.363 58.100 0.190 0.000 1.033 379 Y CB 1.674 40.265 38.460 0.218 0.000 1.259 379 Y HN 0.746 nan 8.280 nan 0.000 0.461 380 G N 1.812 110.826 108.800 0.358 0.000 2.415 380 G HA2 0.518 4.481 3.960 0.004 0.000 0.269 380 G HA3 0.518 4.481 3.960 0.004 0.000 0.269 380 G C -0.802 174.240 174.900 0.238 0.000 1.209 380 G CA -0.317 44.924 45.100 0.234 0.000 0.835 380 G HN 0.621 nan 8.290 nan 0.000 0.534 381 I N -1.196 119.453 120.570 0.133 0.000 2.892 381 I HA 0.879 5.051 4.170 0.004 0.000 0.306 381 I C -0.463 175.633 176.117 -0.035 0.000 1.078 381 I CA -1.295 60.008 61.300 0.005 0.000 1.032 381 I CB 2.567 40.593 38.000 0.044 0.000 1.229 381 I HN 0.722 nan 8.210 nan 0.000 0.435 382 E N 2.611 122.744 120.200 -0.111 0.000 2.416 382 E HA 0.926 5.278 4.350 0.004 0.000 0.273 382 E C -0.405 176.096 176.600 -0.163 0.000 0.935 382 E CA -0.932 55.389 56.400 -0.131 0.000 0.784 382 E CB 2.239 31.872 29.700 -0.112 0.000 1.301 382 E HN 1.145 nan 8.360 nan 0.000 0.454 383 G N 0.324 108.984 108.800 -0.233 0.000 2.553 383 G HA2 0.224 4.186 3.960 0.004 0.000 0.106 383 G HA3 0.224 4.186 3.960 0.004 0.000 0.106 383 G C -1.751 172.856 174.900 -0.488 0.000 1.126 383 G CA -0.687 44.293 45.100 -0.201 0.000 1.075 383 G HN 0.381 nan 8.290 nan 0.000 0.472 384 F N -0.176 119.708 119.950 -0.109 0.000 2.591 384 F HA 0.680 5.210 4.527 0.005 0.000 0.309 384 F C -0.036 175.674 175.800 -0.150 0.000 1.098 384 F CA -0.707 57.229 58.000 -0.107 0.000 0.937 384 F CB 2.163 41.119 39.000 -0.073 0.000 1.250 384 F HN 0.486 nan 8.300 nan 0.000 0.447 385 L N 3.721 124.961 121.223 0.029 0.000 2.456 385 L HA 0.400 4.743 4.340 0.004 0.000 0.272 385 L C -0.610 176.283 176.870 0.038 0.000 1.189 385 L CA 0.264 55.081 54.840 -0.039 0.000 0.846 385 L CB 0.148 42.185 42.059 -0.036 0.000 1.111 385 L HN 0.388 nan 8.230 nan 0.000 0.475 386 I N 4.519 125.096 120.570 0.011 0.000 2.389 386 I HA 0.372 4.544 4.170 0.004 0.000 0.288 386 I C -0.597 175.543 176.117 0.038 0.000 0.999 386 I CA -0.408 60.907 61.300 0.025 0.000 1.129 386 I CB 1.238 39.251 38.000 0.022 0.000 1.288 386 I HN 0.582 nan 8.210 nan 0.000 0.444 387 E N 6.223 126.440 120.200 0.028 0.000 2.244 387 E HA 0.310 4.662 4.350 0.004 0.000 0.260 387 E C -0.859 175.750 176.600 0.016 0.000 0.884 387 E CA -0.796 55.622 56.400 0.029 0.000 0.777 387 E CB 1.316 31.034 29.700 0.030 0.000 1.197 387 E HN 0.497 nan 8.360 nan 0.000 0.416 388 N N 2.209 120.919 118.700 0.016 0.000 2.725 388 N HA -0.234 4.508 4.740 0.004 0.000 0.251 388 N C 0.668 176.179 175.510 0.002 0.000 1.031 388 N CA 1.404 54.459 53.050 0.008 0.000 0.720 388 N CB -1.084 37.406 38.487 0.005 0.000 0.930 388 N HN 1.089 nan 8.380 nan 0.000 0.543 389 G N -2.407 106.395 108.800 0.003 0.000 2.159 389 G HA2 -0.349 3.613 3.960 0.004 0.000 0.256 389 G HA3 -0.349 3.613 3.960 0.004 0.000 0.256 389 G C -0.092 174.798 174.900 -0.016 0.000 0.977 389 G CA 0.809 45.906 45.100 -0.005 0.000 0.652 389 G HN 0.544 nan 8.290 nan 0.000 0.531 390 K N -0.336 120.054 120.400 -0.017 0.000 2.371 390 K HA 0.719 5.041 4.320 0.004 0.000 0.251 390 K C 0.372 176.951 176.600 -0.035 0.000 0.934 390 K CA -0.823 55.444 56.287 -0.034 0.000 0.798 390 K CB 1.945 34.428 32.500 -0.028 0.000 1.204 390 K HN 0.411 nan 8.250 nan 0.000 0.427 391 L N 2.727 123.902 121.223 -0.080 0.000 2.410 391 L HA 0.257 4.599 4.340 0.004 0.000 0.273 391 L C 1.523 178.373 176.870 -0.032 0.000 1.144 391 L CA 0.115 54.899 54.840 -0.093 0.000 0.863 391 L CB 0.596 42.457 42.059 -0.330 0.000 1.140 391 L HN 1.067 nan 8.230 nan 0.000 0.463 392 T N -0.704 113.895 114.554 0.076 0.000 2.709 392 T HA 0.040 4.392 4.350 0.004 0.000 0.174 392 T C 0.381 175.205 174.700 0.206 0.000 0.774 392 T CA -0.383 61.775 62.100 0.097 0.000 1.309 392 T CB 0.077 68.977 68.868 0.053 0.000 2.586 392 T HN 0.476 nan 8.240 nan 0.000 0.401 393 Q N 3.440 123.314 119.800 0.124 0.000 2.311 393 Q HA 0.231 4.573 4.340 0.004 0.000 0.272 393 Q C -2.386 173.622 176.000 0.014 0.000 1.012 393 Q CA -1.893 53.951 55.803 0.068 0.000 0.891 393 Q CB 0.499 29.238 28.738 0.002 0.000 1.201 393 Q HN 0.278 nan 8.270 nan 0.000 0.391 394 P HA 0.062 nan 4.420 nan 0.000 0.271 394 P C -1.095 175.974 177.300 -0.385 0.000 1.216 394 P CA -0.062 62.687 63.100 -0.584 0.000 0.776 394 P CB 0.907 32.331 31.700 -0.461 0.000 0.881 395 V N 2.796 122.440 119.914 -0.451 0.000 2.604 395 V HA 0.663 4.785 4.120 0.004 0.000 0.305 395 V C 0.380 176.341 176.094 -0.223 0.000 1.043 395 V CA -0.122 62.013 62.300 -0.276 0.000 0.888 395 V CB 1.746 33.409 31.823 -0.267 0.000 0.995 395 V HN 0.890 nan 8.190 nan 0.000 0.429 396 S N 1.799 117.414 115.700 -0.142 0.000 2.727 396 S HA 0.593 5.065 4.470 0.004 0.000 0.278 396 S C -0.395 174.176 174.600 -0.047 0.000 1.186 396 S CA -0.484 57.662 58.200 -0.090 0.000 0.836 396 S CB 1.638 64.788 63.200 -0.083 0.000 1.186 396 S HN 0.796 nan 8.310 nan 0.000 0.499 397 E N 0.081 120.271 120.200 -0.017 0.000 2.476 397 E HA -0.155 4.198 4.350 0.004 0.000 0.251 397 E C -0.722 175.892 176.600 0.023 0.000 1.130 397 E CA 0.877 57.280 56.400 0.005 0.000 0.736 397 E CB -1.395 28.303 29.700 -0.003 0.000 1.298 397 E HN 0.505 nan 8.360 nan 0.000 0.400 398 M N 0.161 119.787 119.600 0.043 0.000 2.662 398 M HA 0.422 4.904 4.480 0.004 0.000 0.310 398 M C 0.031 176.404 176.300 0.122 0.000 1.204 398 M CA -0.688 54.666 55.300 0.090 0.000 0.891 398 M CB 1.773 34.443 32.600 0.116 0.000 1.732 398 M HN -0.131 nan 8.290 nan 0.000 0.467 399 N N 0.482 119.255 118.700 0.122 0.000 2.314 399 N HA 0.509 5.251 4.740 0.004 0.000 0.304 399 N C -1.400 174.137 175.510 0.045 0.000 1.073 399 N CA -0.404 52.706 53.050 0.100 0.000 0.822 399 N CB 2.869 41.383 38.487 0.045 0.000 1.280 399 N HN 0.416 nan 8.380 nan 0.000 0.489 400 V N 1.730 121.651 119.914 0.013 0.000 2.427 400 V HA 0.642 4.764 4.120 0.004 0.000 0.286 400 V C -0.162 175.898 176.094 -0.057 0.000 1.034 400 V CA -0.033 62.147 62.300 -0.200 0.000 0.893 400 V CB 1.053 32.736 31.823 -0.233 0.000 0.982 400 V HN 0.925 nan 8.190 nan 0.000 0.452 401 T N 2.861 117.231 114.554 -0.306 0.000 2.883 401 T HA 0.993 5.345 4.350 0.004 0.000 0.296 401 T C -0.109 173.955 174.700 -1.060 0.000 1.117 401 T CA -0.084 61.585 62.100 -0.718 0.000 1.006 401 T CB 1.882 70.482 68.868 -0.447 0.000 1.191 401 T HN 1.645 nan 8.240 nan 0.000 0.508 402 G N 0.800 108.676 108.800 -1.540 0.000 2.356 402 G HA2 0.255 4.217 3.960 0.004 0.000 0.266 402 G HA3 0.255 4.217 3.960 0.004 0.000 0.266 402 G C -1.952 172.413 174.900 -0.891 0.000 1.312 402 G CA -0.668 43.847 45.100 -0.975 0.000 0.922 402 G HN 0.953 nan 8.290 nan 0.000 0.480 403 N N 0.037 118.578 118.700 -0.265 0.000 2.284 403 N HA 0.407 5.149 4.740 0.004 0.000 0.300 403 N C 1.170 176.808 175.510 0.213 0.000 1.047 403 N CA -0.671 52.349 53.050 -0.049 0.000 0.821 403 N CB 2.240 40.682 38.487 -0.075 0.000 1.337 403 N HN 0.392 nan 8.380 nan 0.000 0.482 404 L N 3.047 124.378 121.223 0.179 0.000 2.131 404 L HA -0.098 4.244 4.340 0.004 0.000 0.210 404 L C 2.117 179.170 176.870 0.305 0.000 1.092 404 L CA 1.081 56.041 54.840 0.200 0.000 0.759 404 L CB -0.118 41.977 42.059 0.061 0.000 0.903 404 L HN 0.643 nan 8.230 nan 0.000 0.435 405 I N -0.390 120.316 120.570 0.225 0.000 2.202 405 I HA -0.264 3.908 4.170 0.004 0.000 0.242 405 I C 2.669 178.927 176.117 0.235 0.000 1.091 405 I CA 1.907 63.381 61.300 0.290 0.000 1.368 405 I CB -0.664 37.492 38.000 0.260 0.000 1.058 405 I HN 0.387 nan 8.210 nan 0.000 0.410 406 T N 0.054 114.702 114.554 0.157 0.000 2.867 406 T HA -0.156 4.196 4.350 0.004 0.000 0.268 406 T C 1.851 176.619 174.700 0.115 0.000 1.057 406 T CA 0.779 62.951 62.100 0.120 0.000 1.136 406 T CB -0.633 68.276 68.868 0.070 0.000 0.874 406 T HN 0.184 nan 8.240 nan 0.000 0.466 407 L N -0.048 121.231 121.223 0.093 0.000 1.989 407 L HA 0.079 4.421 4.340 0.004 0.000 0.211 407 L C 2.204 179.052 176.870 -0.036 0.000 1.071 407 L CA 1.625 56.418 54.840 -0.078 0.000 0.749 407 L CB -0.905 40.987 42.059 -0.280 0.000 0.890 407 L HN 0.354 nan 8.230 nan 0.000 0.431 408 W N -0.700 120.680 121.300 0.134 0.000 2.595 408 W HA -0.061 4.601 4.660 0.004 0.000 0.257 408 W C 2.308 178.895 176.519 0.114 0.000 1.267 408 W CA 0.766 58.217 57.345 0.176 0.000 1.300 408 W CB -0.392 29.093 29.460 0.041 0.000 1.120 408 W HN 0.264 nan 8.180 nan 0.000 0.618 409 N N -0.195 118.667 118.700 0.269 0.000 2.457 409 N HA -0.116 4.626 4.740 0.004 0.000 0.180 409 N C 1.559 177.158 175.510 0.150 0.000 1.050 409 N CA 1.478 54.635 53.050 0.179 0.000 0.906 409 N CB -0.111 38.461 38.487 0.142 0.000 0.968 409 N HN -0.007 nan 8.380 nan 0.000 0.445 410 S N -0.908 114.899 115.700 0.178 0.000 2.557 410 S HA 0.164 4.637 4.470 0.004 0.000 0.223 410 S C 0.353 175.050 174.600 0.162 0.000 0.969 410 S CA -0.627 57.670 58.200 0.162 0.000 0.927 410 S CB -0.288 63.007 63.200 0.158 0.000 0.806 410 S HN 0.168 nan 8.310 nan 0.000 0.489 411 L N 3.396 124.686 121.223 0.112 0.000 2.562 411 L HA 0.210 4.553 4.340 0.004 0.000 0.271 411 L C 1.018 177.815 176.870 -0.120 0.000 1.167 411 L CA 0.278 54.983 54.840 -0.224 0.000 0.917 411 L CB 0.889 42.828 42.059 -0.199 0.000 1.187 411 L HN 0.272 nan 8.230 nan 0.000 0.482 412 V N 2.212 122.034 119.914 -0.152 0.000 3.621 412 V HA 0.724 4.846 4.120 0.004 0.000 0.263 412 V C 0.623 176.669 176.094 -0.079 0.000 1.272 412 V CA 0.526 62.783 62.300 -0.072 0.000 1.080 412 V CB -0.522 31.282 31.823 -0.030 0.000 0.816 412 V HN 0.909 nan 8.190 nan 0.000 0.451 413 A N 0.573 123.315 122.820 -0.131 0.000 2.604 413 A HA 0.797 5.119 4.320 0.004 0.000 0.295 413 A C -0.308 177.206 177.584 -0.117 0.000 1.067 413 A CA 0.179 52.160 52.037 -0.092 0.000 0.683 413 A CB 1.491 20.453 19.000 -0.063 0.000 1.281 413 A HN 0.729 nan 8.150 nan 0.000 0.407 414 T N -0.801 113.716 114.554 -0.061 0.000 2.907 414 T HA 0.781 5.133 4.350 0.004 0.000 0.292 414 T C 0.446 175.138 174.700 -0.014 0.000 1.043 414 T CA 0.017 62.094 62.100 -0.039 0.000 1.003 414 T CB 1.547 70.409 68.868 -0.011 0.000 1.084 414 T HN 1.700 nan 8.240 nan 0.000 0.483 415 G N 0.932 109.733 108.800 0.002 0.000 2.588 415 G HA2 0.394 4.356 3.960 0.004 0.000 0.281 415 G HA3 0.394 4.356 3.960 0.004 0.000 0.281 415 G C 0.443 175.354 174.900 0.019 0.000 1.236 415 G CA -0.742 44.365 45.100 0.012 0.000 0.969 415 G HN 0.904 nan 8.290 nan 0.000 0.504 416 N N -0.961 117.751 118.700 0.020 0.000 2.273 416 N HA 0.081 4.824 4.740 0.004 0.000 0.231 416 N C -0.268 175.260 175.510 0.030 0.000 1.134 416 N CA -0.162 52.901 53.050 0.023 0.000 0.856 416 N CB 0.747 39.244 38.487 0.017 0.000 1.068 416 N HN 0.390 nan 8.380 nan 0.000 0.510 417 D N -1.207 119.216 120.400 0.039 0.000 2.957 417 D HA 0.221 4.863 4.640 0.004 0.000 0.352 417 D C -2.602 173.735 176.300 0.062 0.000 1.352 417 D CA -1.514 52.515 54.000 0.048 0.000 0.831 417 D CB 0.393 41.222 40.800 0.047 0.000 1.147 417 D HN 0.142 nan 8.370 nan 0.000 0.467 418 P HA 0.112 nan 4.420 nan 0.000 0.269 418 P C -0.076 177.264 177.300 0.067 0.000 1.215 418 P CA -0.257 62.885 63.100 0.071 0.000 0.780 418 P CB 0.934 32.673 31.700 0.064 0.000 0.898 419 R N 2.274 122.815 120.500 0.068 0.000 2.272 419 R HA 0.202 4.544 4.340 0.004 0.000 0.334 419 R C 1.304 177.633 176.300 0.048 0.000 1.117 419 R CA -0.331 55.796 56.100 0.044 0.000 0.966 419 R CB -0.206 30.102 30.300 0.012 0.000 1.049 419 R HN 0.508 nan 8.270 nan 0.000 0.477 420 L N 2.358 123.608 121.223 0.046 0.000 2.376 420 L HA -0.176 4.166 4.340 0.004 0.000 0.219 420 L C 1.953 178.853 176.870 0.050 0.000 1.133 420 L CA 0.745 55.615 54.840 0.050 0.000 0.816 420 L CB -0.409 41.678 42.059 0.046 0.000 0.933 420 L HN 0.649 nan 8.230 nan 0.000 0.449 421 N N -0.876 117.848 118.700 0.041 0.000 2.453 421 N HA -0.108 4.635 4.740 0.004 0.000 0.183 421 N C 0.949 176.485 175.510 0.042 0.000 1.041 421 N CA 0.320 53.397 53.050 0.046 0.000 0.900 421 N CB 0.018 38.521 38.487 0.026 0.000 0.961 421 N HN 0.138 nan 8.380 nan 0.000 0.443 422 S N 0.278 116.003 115.700 0.041 0.000 2.617 422 S HA 0.243 4.715 4.470 0.004 0.000 0.283 422 S C 1.191 175.832 174.600 0.069 0.000 1.189 422 S CA -0.480 57.743 58.200 0.039 0.000 1.036 422 S CB 1.244 64.477 63.200 0.054 0.000 1.014 422 S HN 0.374 nan 8.310 nan 0.000 0.522 423 S N 2.515 118.251 115.700 0.060 0.000 2.507 423 S HA 0.040 4.512 4.470 0.004 0.000 0.235 423 S C -0.195 174.648 174.600 0.404 0.000 0.988 423 S CA 0.103 58.395 58.200 0.153 0.000 0.944 423 S CB -0.281 62.982 63.200 0.104 0.000 0.762 423 S HN 0.661 nan 8.310 nan 0.000 0.526 424 W N 2.732 124.015 121.300 -0.029 0.000 2.296 424 W HA 0.524 5.187 4.660 0.004 0.000 0.316 424 W C -0.115 176.408 176.519 0.005 0.000 1.022 424 W CA -1.815 55.521 57.345 -0.015 0.000 1.324 424 W CB 0.307 29.759 29.460 -0.015 0.000 1.227 424 W HN 0.012 nan 8.180 nan 0.000 0.409 425 R N 4.172 124.779 120.500 0.178 0.000 2.870 425 R HA 0.313 4.655 4.340 0.004 0.000 0.254 425 R C -0.497 175.860 176.300 0.096 0.000 1.392 425 R CA -0.321 55.846 56.100 0.112 0.000 1.322 425 R CB 0.196 30.539 30.300 0.071 0.000 1.205 425 R HN 0.146 nan 8.270 nan 0.000 0.597 426 I N 4.175 124.824 120.570 0.131 0.000 2.389 426 I HA 0.348 4.521 4.170 0.004 0.000 0.288 426 I C -1.954 174.238 176.117 0.125 0.000 0.999 426 I CA -3.200 58.179 61.300 0.132 0.000 1.129 426 I CB 1.395 39.511 38.000 0.194 0.000 1.288 426 I HN 0.189 nan 8.210 nan 0.000 0.444 427 P HA 0.204 nan 4.420 nan 0.000 0.289 427 P C -0.006 177.351 177.300 0.095 0.000 1.299 427 P CA -0.367 62.784 63.100 0.084 0.000 0.766 427 P CB 0.567 32.301 31.700 0.057 0.000 1.226 428 S N -0.958 114.787 115.700 0.075 0.000 2.566 428 S HA 0.196 4.669 4.470 0.004 0.000 0.280 428 S C 0.304 174.923 174.600 0.032 0.000 1.343 428 S CA 0.089 58.330 58.200 0.068 0.000 1.036 428 S CB -0.554 62.676 63.200 0.050 0.000 0.866 428 S HN 0.221 nan 8.310 nan 0.000 0.526 429 L N 1.778 123.010 121.223 0.015 0.000 2.409 429 L HA 0.669 5.011 4.340 0.004 0.000 0.262 429 L C -1.176 175.589 176.870 -0.174 0.000 0.992 429 L CA -0.915 53.845 54.840 -0.133 0.000 0.817 429 L CB 2.003 43.964 42.059 -0.163 0.000 1.350 429 L HN 0.307 nan 8.230 nan 0.000 0.411 430 V N 1.898 121.607 119.914 -0.341 0.000 2.531 430 V HA 0.519 4.641 4.120 0.004 0.000 0.301 430 V C -0.968 174.896 176.094 -0.382 0.000 1.034 430 V CA -0.443 61.734 62.300 -0.204 0.000 0.865 430 V CB 1.750 33.520 31.823 -0.088 0.000 0.995 430 V HN 0.400 nan 8.190 nan 0.000 0.424 431 F N 1.995 121.934 119.950 -0.018 0.000 2.520 431 F HA 0.614 5.143 4.527 0.004 0.000 0.322 431 F C 0.466 176.283 175.800 0.028 0.000 1.103 431 F CA -0.709 57.270 58.000 -0.034 0.000 0.926 431 F CB 1.842 40.787 39.000 -0.091 0.000 1.154 431 F HN 0.343 nan 8.300 nan 0.000 0.453 432 E N 0.809 121.132 120.200 0.205 0.000 2.242 432 E HA 0.429 4.782 4.350 0.004 0.000 0.275 432 E C 0.413 177.104 176.600 0.152 0.000 1.002 432 E CA -0.203 56.289 56.400 0.155 0.000 0.841 432 E CB 1.597 31.354 29.700 0.096 0.000 1.109 432 E HN 0.837 nan 8.360 nan 0.000 0.394 433 G N 1.329 110.215 108.800 0.144 0.000 2.324 433 G HA2 -0.212 3.751 3.960 0.004 0.000 0.292 433 G HA3 -0.212 3.751 3.960 0.004 0.000 0.292 433 G C -0.139 174.833 174.900 0.120 0.000 1.079 433 G CA 0.209 45.377 45.100 0.114 0.000 1.026 433 G HN 0.244 nan 8.290 nan 0.000 0.506 434 V N 0.658 120.686 119.914 0.190 0.000 2.472 434 V HA 0.384 4.506 4.120 0.004 0.000 0.290 434 V C 0.274 176.459 176.094 0.152 0.000 1.037 434 V CA -1.006 61.365 62.300 0.119 0.000 0.908 434 V CB 1.826 33.712 31.823 0.105 0.000 0.985 434 V HN 0.372 nan 8.190 nan 0.000 0.454 435 D N 3.582 123.963 120.400 -0.032 0.000 2.317 435 D HA 0.379 5.021 4.640 0.004 0.000 0.252 435 D C -0.887 175.313 176.300 -0.168 0.000 1.174 435 D CA 0.354 54.351 54.000 -0.006 0.000 0.866 435 D CB 1.093 41.846 40.800 -0.078 0.000 1.127 435 D HN 0.250 nan 8.370 nan 0.000 0.467 436 F N 0.807 120.843 119.950 0.144 0.000 2.520 436 F HA 0.307 4.836 4.527 0.003 0.000 0.322 436 F C 0.607 176.464 175.800 0.095 0.000 1.103 436 F CA -0.694 57.372 58.000 0.111 0.000 0.926 436 F CB 1.841 40.892 39.000 0.086 0.000 1.154 436 F HN 0.082 nan 8.300 nan 0.000 0.453 437 S N 0.403 116.226 115.700 0.204 0.000 2.569 437 S HA 0.810 5.282 4.470 0.004 0.000 0.280 437 S C -0.464 174.197 174.600 0.101 0.000 1.111 437 S CA -1.057 57.219 58.200 0.126 0.000 0.887 437 S CB 1.530 64.763 63.200 0.055 0.000 1.095 437 S HN 0.939 nan 8.310 nan 0.000 0.476 438 G N 0.745 109.590 108.800 0.075 0.000 2.406 438 G HA2 0.573 4.535 3.960 0.004 0.000 0.251 438 G HA3 0.573 4.535 3.960 0.004 0.000 0.251 438 G C -1.003 173.919 174.900 0.037 0.000 1.271 438 G CA -0.029 45.102 45.100 0.053 0.000 0.859 438 G HN 0.833 nan 8.290 nan 0.000 0.540 439 L N 0.000 121.243 121.223 0.034 0.000 2.949 439 L HA 0.000 4.342 4.340 0.004 0.000 0.249 439 L CA 0.000 54.855 54.840 0.025 0.000 0.813 439 L CB 0.000 42.071 42.059 0.019 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502