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 3blx_1_J DATA FIRST_RESID 5 DATA SEQUENCE QPSIGRYTGK PNPSTGKYTV SFIEGDGIGP EISKSVKKIF SAANVPIEWE DATA SEQUENCE SCDVSPIFVN GLTTIPDPAV QSITKNLVAL KGPLATPXXX XXRSLNLTLR DATA SEQUENCE KTFGLFANVR PAKSIEGFKT TYENVDLVLI RENTEGEYSG IEHIVCPGVV DATA SEQUENCE QSIKLITRDA SERVIRYAFE YARAIGRPRV IVVHKSTIQR LADGLFVNVA DATA SEQUENCE KELSKEYPDL TLETELIDNS VLKVVTNPSA YTDAVSVCPN LYGDILSDLN DATA SEQUENCE SGLSAGSLGL TPSANIGHKI SIFEAVHGSA PDIAGQDKAN PTALLLSSVM DATA SEQUENCE MLNHMGLTNH ADQIQNAVLS TIASGPENRT GDLAGTATTS SFTEAVIKRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.046 176.000 0.077 0.000 1.003 5 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 5 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 6 P HA -0.049 nan 4.420 nan 0.000 0.259 6 P C 0.117 177.518 177.300 0.167 0.000 1.163 6 P CA 0.471 63.626 63.100 0.091 0.000 0.760 6 P CB 0.796 32.517 31.700 0.035 0.000 0.762 7 S N 3.152 118.948 115.700 0.160 0.000 2.453 7 S HA -0.088 4.358 4.470 -0.041 0.000 0.231 7 S C 1.710 176.450 174.600 0.234 0.000 1.005 7 S CA 0.420 58.724 58.200 0.173 0.000 0.949 7 S CB -0.439 62.847 63.200 0.144 0.000 0.774 7 S HN 0.260 nan 8.310 nan 0.000 0.510 8 I N 1.467 122.214 120.570 0.294 0.000 2.090 8 I HA -0.056 4.089 4.170 -0.041 0.000 0.236 8 I C 2.075 178.444 176.117 0.420 0.000 1.064 8 I CA 1.686 63.217 61.300 0.384 0.000 1.324 8 I CB -1.575 36.750 38.000 0.541 0.000 1.044 8 I HN 0.453 nan 8.210 nan 0.000 0.399 9 G N 2.129 111.215 108.800 0.478 0.000 4.486 9 G HA2 0.123 4.058 3.960 -0.041 0.000 0.306 9 G HA3 0.123 4.058 3.960 -0.041 0.000 0.306 9 G C 0.344 175.519 174.900 0.458 0.000 1.331 9 G CA -0.416 44.933 45.100 0.414 0.000 1.113 9 G HN 0.024 nan 8.290 nan 0.000 0.594 10 R N 0.417 121.120 120.500 0.339 0.000 2.583 10 R HA -0.060 4.255 4.340 -0.041 0.000 0.274 10 R C -0.601 175.826 176.300 0.211 0.000 0.998 10 R CA -0.168 56.076 56.100 0.241 0.000 1.081 10 R CB 0.404 30.802 30.300 0.164 0.000 0.940 10 R HN 0.500 nan 8.270 nan 0.000 0.413 11 Y N 1.897 122.132 120.300 -0.107 0.000 2.480 11 Y HA 0.002 4.527 4.550 -0.041 0.000 0.341 11 Y C 0.067 175.942 175.900 -0.041 0.000 1.031 11 Y CA -0.066 57.940 58.100 -0.157 0.000 1.295 11 Y CB 0.790 38.992 38.460 -0.429 0.000 1.162 11 Y HN 0.429 nan 8.280 nan 0.000 0.523 12 T N 6.870 121.205 114.554 -0.366 0.000 2.743 12 T HA 0.121 4.447 4.350 -0.041 0.000 0.290 12 T C 1.065 175.316 174.700 -0.749 0.000 0.908 12 T CA 0.280 62.151 62.100 -0.381 0.000 1.092 12 T CB 0.413 69.183 68.868 -0.164 0.000 0.882 12 T HN 1.020 nan 8.240 nan 0.000 0.531 13 G N 2.405 110.891 108.800 -0.523 0.000 2.474 13 G HA2 0.004 3.939 3.960 -0.041 0.000 0.157 13 G HA3 0.004 3.939 3.960 -0.041 0.000 0.157 13 G C 0.198 175.062 174.900 -0.061 0.000 1.720 13 G CA 0.050 44.943 45.100 -0.345 0.000 0.931 13 G HN 0.863 nan 8.290 nan 0.000 0.376 14 K N -0.413 120.037 120.400 0.084 0.000 6.281 14 K HA -0.114 4.182 4.320 -0.041 0.000 0.629 14 K C -2.621 173.955 176.600 -0.039 0.000 1.517 14 K CA 0.084 56.380 56.287 0.014 0.000 1.607 14 K CB -0.886 31.604 32.500 -0.017 0.000 1.837 14 K HN 0.219 nan 8.250 nan 0.000 0.354 15 P HA 0.046 nan 4.420 nan 0.000 0.273 15 P C -0.367 176.773 177.300 -0.266 0.000 1.250 15 P CA -0.493 62.197 63.100 -0.682 0.000 0.793 15 P CB 0.431 31.651 31.700 -0.800 0.000 1.011 16 N N 1.331 119.906 118.700 -0.208 0.000 2.411 16 N HA -0.000 4.715 4.740 -0.041 0.000 0.261 16 N C -1.544 173.903 175.510 -0.104 0.000 1.248 16 N CA -1.166 51.820 53.050 -0.107 0.000 0.885 16 N CB -0.305 38.135 38.487 -0.079 0.000 1.062 16 N HN 0.195 nan 8.380 nan 0.000 0.471 17 P HA -0.185 nan 4.420 nan 0.000 0.217 17 P C 0.853 178.121 177.300 -0.054 0.000 1.151 17 P CA 1.524 64.589 63.100 -0.058 0.000 0.849 17 P CB 0.201 31.880 31.700 -0.036 0.000 0.787 18 S N -2.378 113.293 115.700 -0.048 0.000 2.370 18 S HA -0.035 4.411 4.470 -0.041 0.000 0.214 18 S C 1.896 176.466 174.600 -0.049 0.000 1.033 18 S CA 1.284 59.460 58.200 -0.040 0.000 0.941 18 S CB -1.686 61.497 63.200 -0.028 0.000 0.886 18 S HN 0.039 nan 8.310 nan 0.000 0.521 19 T N 1.097 115.617 114.554 -0.056 0.000 2.995 19 T HA 0.322 4.647 4.350 -0.041 0.000 0.269 19 T C 1.503 176.153 174.700 -0.083 0.000 1.091 19 T CA 0.840 62.904 62.100 -0.061 0.000 1.128 19 T CB -0.876 67.958 68.868 -0.057 0.000 0.891 19 T HN 1.040 nan 8.240 nan 0.000 0.492 20 G N 1.803 110.536 108.800 -0.113 0.000 2.160 20 G HA2 -0.270 3.666 3.960 -0.041 0.000 0.251 20 G HA3 -0.270 3.666 3.960 -0.041 0.000 0.251 20 G C -0.107 174.670 174.900 -0.206 0.000 1.008 20 G CA 0.047 45.055 45.100 -0.153 0.000 0.724 20 G HN 0.506 nan 8.290 nan 0.000 0.514 21 K N -0.407 119.875 120.400 -0.198 0.000 2.345 21 K HA 0.462 4.758 4.320 -0.041 0.000 0.255 21 K C -0.397 176.097 176.600 -0.176 0.000 0.934 21 K CA -0.903 55.279 56.287 -0.175 0.000 0.801 21 K CB 1.416 33.848 32.500 -0.114 0.000 1.137 21 K HN 0.172 nan 8.250 nan 0.000 0.424 22 Y N 1.261 121.528 120.300 -0.055 0.000 2.511 22 Y HA -0.039 4.486 4.550 -0.041 0.000 0.332 22 Y C 1.209 177.088 175.900 -0.034 0.000 1.177 22 Y CA 0.171 58.265 58.100 -0.009 0.000 1.422 22 Y CB 0.470 38.948 38.460 0.030 0.000 1.271 22 Y HN 0.476 nan 8.280 nan 0.000 0.550 23 T N 0.704 115.364 114.554 0.177 0.000 2.817 23 T HA 0.564 4.890 4.350 -0.041 0.000 0.293 23 T C -0.553 174.239 174.700 0.153 0.000 0.964 23 T CA -0.809 61.363 62.100 0.120 0.000 1.085 23 T CB 0.823 69.757 68.868 0.110 0.000 0.921 23 T HN 0.346 nan 8.240 nan 0.000 0.502 24 V N 3.078 123.079 119.914 0.146 0.000 2.488 24 V HA 0.313 4.408 4.120 -0.041 0.000 0.293 24 V C 0.296 176.583 176.094 0.322 0.000 1.027 24 V CA -0.953 61.472 62.300 0.209 0.000 0.862 24 V CB 1.786 33.738 31.823 0.215 0.000 1.008 24 V HN 1.110 nan 8.190 nan 0.000 0.428 25 S N 3.381 119.204 115.700 0.205 0.000 2.566 25 S HA 0.317 4.763 4.470 -0.041 0.000 0.280 25 S C 0.295 175.014 174.600 0.199 0.000 1.343 25 S CA 0.288 58.601 58.200 0.188 0.000 1.036 25 S CB 0.882 64.129 63.200 0.078 0.000 0.866 25 S HN 0.648 nan 8.310 nan 0.000 0.526 26 F N 0.885 120.871 119.950 0.061 0.000 2.480 26 F HA 0.473 4.975 4.527 -0.042 0.000 0.258 26 F C 0.059 175.817 175.800 -0.070 0.000 0.941 26 F CA -0.342 57.627 58.000 -0.052 0.000 1.085 26 F CB 0.177 39.083 39.000 -0.158 0.000 1.222 26 F HN 0.502 nan 8.300 nan 0.000 0.724 27 I N 1.930 122.653 120.570 0.255 0.000 7.021 27 I HA -0.243 3.903 4.170 -0.041 0.000 0.126 27 I C 0.274 176.522 176.117 0.220 0.000 1.833 27 I CA 0.269 61.657 61.300 0.147 0.000 2.038 27 I CB -0.911 37.114 38.000 0.041 0.000 3.582 27 I HN 0.445 nan 8.210 nan 0.000 0.169 28 E N 3.393 123.728 120.200 0.225 0.000 2.347 28 E HA 0.148 4.474 4.350 -0.041 0.000 0.196 28 E C 1.611 178.259 176.600 0.079 0.000 1.008 28 E CA 0.614 57.118 56.400 0.174 0.000 0.852 28 E CB 0.146 29.826 29.700 -0.035 0.000 0.783 28 E HN 0.918 nan 8.360 nan 0.000 0.505 29 G N 2.365 111.197 108.800 0.053 0.000 2.601 29 G HA2 -0.296 3.639 3.960 -0.041 0.000 0.252 29 G HA3 -0.296 3.639 3.960 -0.041 0.000 0.252 29 G C -0.469 174.441 174.900 0.017 0.000 1.294 29 G CA 0.229 45.346 45.100 0.028 0.000 0.912 29 G HN 0.395 nan 8.290 nan 0.000 0.574 30 D N -2.185 118.223 120.400 0.014 0.000 2.781 30 D HA 0.736 5.351 4.640 -0.041 0.000 0.295 30 D C 1.162 177.467 176.300 0.010 0.000 1.143 30 D CA 0.501 54.505 54.000 0.008 0.000 1.076 30 D CB 0.639 41.443 40.800 0.007 0.000 1.444 30 D HN 2.081 nan 8.370 nan 0.000 0.567 31 G N 0.520 109.322 108.800 0.004 0.000 2.596 31 G HA2 -0.339 3.597 3.960 -0.041 0.000 0.304 31 G HA3 -0.339 3.597 3.960 -0.041 0.000 0.304 31 G C 0.977 175.875 174.900 -0.003 0.000 1.189 31 G CA 0.729 45.830 45.100 0.002 0.000 0.986 31 G HN 1.318 nan 8.290 nan 0.000 0.548 32 I N 0.755 121.325 120.570 0.000 0.000 3.646 32 I HA 0.411 4.556 4.170 -0.041 0.000 0.301 32 I C 2.112 178.232 176.117 0.005 0.000 1.276 32 I CA 1.170 62.465 61.300 -0.010 0.000 1.254 32 I CB -0.779 37.203 38.000 -0.031 0.000 1.020 32 I HN 0.603 nan 8.210 nan 0.000 0.473 33 G N 2.819 111.628 108.800 0.016 0.000 2.511 33 G HA2 -0.146 3.789 3.960 -0.041 0.000 0.216 33 G HA3 -0.146 3.789 3.960 -0.041 0.000 0.216 33 G C -0.439 174.459 174.900 -0.003 0.000 1.218 33 G CA 1.078 46.191 45.100 0.022 0.000 0.788 33 G HN 0.367 nan 8.290 nan 0.000 0.560 34 P HA -0.166 nan 4.420 nan 0.000 0.214 34 P C 1.763 179.022 177.300 -0.069 0.000 1.169 34 P CA 2.017 65.081 63.100 -0.060 0.000 0.908 34 P CB -0.250 31.421 31.700 -0.048 0.000 0.791 35 E N -0.879 119.293 120.200 -0.046 0.000 2.204 35 E HA -0.098 4.227 4.350 -0.041 0.000 0.194 35 E C 2.019 178.595 176.600 -0.040 0.000 0.989 35 E CA 0.852 57.225 56.400 -0.044 0.000 0.824 35 E CB -0.830 28.850 29.700 -0.034 0.000 0.756 35 E HN 0.272 nan 8.360 nan 0.000 0.477 36 I N 1.416 121.968 120.570 -0.030 0.000 2.480 36 I HA -0.150 3.996 4.170 -0.041 0.000 0.251 36 I C 2.054 178.161 176.117 -0.016 0.000 1.124 36 I CA 0.579 61.870 61.300 -0.014 0.000 1.444 36 I CB -0.011 37.997 38.000 0.013 0.000 1.098 36 I HN 0.053 nan 8.210 nan 0.000 0.428 37 S N 0.685 116.364 115.700 -0.037 0.000 2.383 37 S HA -0.204 4.241 4.470 -0.041 0.000 0.227 37 S C 1.954 176.408 174.600 -0.244 0.000 1.026 37 S CA 1.236 59.370 58.200 -0.111 0.000 0.981 37 S CB -0.185 62.856 63.200 -0.264 0.000 0.818 37 S HN 0.324 nan 8.310 nan 0.000 0.472 38 K N 1.396 121.689 120.400 -0.179 0.000 2.063 38 K HA -0.093 4.203 4.320 -0.041 0.000 0.208 38 K C 2.402 178.963 176.600 -0.065 0.000 1.048 38 K CA 1.479 57.683 56.287 -0.139 0.000 0.928 38 K CB -0.344 32.104 32.500 -0.086 0.000 0.713 38 K HN 0.284 nan 8.250 nan 0.000 0.442 39 S N -0.269 115.416 115.700 -0.025 0.000 2.399 39 S HA -0.087 4.359 4.470 -0.041 0.000 0.231 39 S C 1.793 176.429 174.600 0.059 0.000 1.022 39 S CA 1.254 59.476 58.200 0.037 0.000 0.983 39 S CB -0.126 63.109 63.200 0.059 0.000 0.803 39 S HN 0.197 nan 8.310 nan 0.000 0.480 40 V N 1.538 121.452 119.914 0.001 0.000 2.453 40 V HA -0.050 4.046 4.120 -0.041 0.000 0.247 40 V C 2.434 178.549 176.094 0.036 0.000 1.048 40 V CA 1.728 64.015 62.300 -0.021 0.000 1.049 40 V CB -0.518 31.218 31.823 -0.145 0.000 0.672 40 V HN 0.472 nan 8.190 nan 0.000 0.457 41 K N 0.224 120.625 120.400 0.001 0.000 2.103 41 K HA -0.100 4.196 4.320 -0.041 0.000 0.204 41 K C 2.155 178.919 176.600 0.273 0.000 1.052 41 K CA 1.069 57.488 56.287 0.221 0.000 0.945 41 K CB -0.176 32.349 32.500 0.042 0.000 0.722 41 K HN 0.374 nan 8.250 nan 0.000 0.443 42 K N 0.617 121.113 120.400 0.161 0.000 2.283 42 K HA -0.018 4.277 4.320 -0.041 0.000 0.202 42 K C 1.814 178.524 176.600 0.183 0.000 1.048 42 K CA 0.892 57.267 56.287 0.147 0.000 0.948 42 K CB 0.091 32.647 32.500 0.094 0.000 0.742 42 K HN 0.181 nan 8.250 nan 0.000 0.458 43 I N -0.731 119.987 120.570 0.246 0.000 3.228 43 I HA -0.072 4.074 4.170 -0.041 0.000 0.279 43 I C 1.310 177.654 176.117 0.378 0.000 1.221 43 I CA 0.363 61.827 61.300 0.272 0.000 1.458 43 I CB 0.098 38.264 38.000 0.275 0.000 1.105 43 I HN -0.014 nan 8.210 nan 0.000 0.445 44 F N 0.576 120.635 119.950 0.181 0.000 2.335 44 F HA -0.007 4.496 4.527 -0.039 0.000 0.296 44 F C 2.772 178.635 175.800 0.106 0.000 1.091 44 F CA 0.808 58.916 58.000 0.179 0.000 1.399 44 F CB -0.373 38.835 39.000 0.346 0.000 1.067 44 F HN -0.084 nan 8.300 nan 0.000 0.520 45 S N -0.301 115.571 115.700 0.287 0.000 2.362 45 S HA -0.037 4.409 4.470 -0.041 0.000 0.221 45 S C 2.317 176.979 174.600 0.102 0.000 1.032 45 S CA 1.010 59.303 58.200 0.155 0.000 0.973 45 S CB -0.463 62.828 63.200 0.152 0.000 0.849 45 S HN 0.239 nan 8.310 nan 0.000 0.465 46 A N 0.501 123.390 122.820 0.115 0.000 2.125 46 A HA 0.307 4.602 4.320 -0.041 0.000 0.219 46 A C 1.931 179.554 177.584 0.064 0.000 1.156 46 A CA 1.537 53.623 52.037 0.080 0.000 0.671 46 A CB -0.633 18.416 19.000 0.082 0.000 0.794 46 A HN 0.671 nan 8.150 nan 0.000 0.459 47 A N -1.075 121.784 122.820 0.064 0.000 2.387 47 A HA 0.316 4.611 4.320 -0.041 0.000 0.234 47 A C 0.459 178.077 177.584 0.056 0.000 1.253 47 A CA -0.155 51.912 52.037 0.050 0.000 0.894 47 A CB -0.230 18.790 19.000 0.034 0.000 0.963 47 A HN 0.373 nan 8.150 nan 0.000 0.508 48 N N 0.055 118.772 118.700 0.028 0.000 2.586 48 N HA -0.133 4.583 4.740 -0.041 0.000 0.282 48 N C -0.320 175.138 175.510 -0.087 0.000 1.171 48 N CA 1.253 54.305 53.050 0.004 0.000 0.733 48 N CB -1.200 37.309 38.487 0.037 0.000 0.910 48 N HN 0.895 nan 8.380 nan 0.000 0.548 49 V N -0.719 119.050 119.914 -0.242 0.000 2.581 49 V HA 0.667 4.763 4.120 -0.041 0.000 0.303 49 V C -1.992 173.906 176.094 -0.326 0.000 1.041 49 V CA -2.018 59.946 62.300 -0.560 0.000 0.907 49 V CB 2.143 33.520 31.823 -0.744 0.000 0.994 49 V HN 0.026 nan 8.190 nan 0.000 0.442 50 P HA 0.379 nan 4.420 nan 0.000 0.237 50 P C -0.655 176.619 177.300 -0.043 0.000 1.701 50 P CA 0.658 63.699 63.100 -0.098 0.000 0.955 50 P CB -0.669 31.052 31.700 0.035 0.000 1.937 51 I N 0.937 121.409 120.570 -0.163 0.000 2.571 51 I HA 0.237 4.383 4.170 -0.041 0.000 0.289 51 I C 0.101 175.942 176.117 -0.460 0.000 1.115 51 I CA -0.890 60.245 61.300 -0.275 0.000 1.045 51 I CB 2.694 40.464 38.000 -0.384 0.000 1.238 51 I HN 0.026 nan 8.210 nan 0.000 0.424 52 E N 5.345 125.329 120.200 -0.361 0.000 2.158 52 E HA 0.394 4.720 4.350 -0.041 0.000 0.271 52 E C -1.256 175.198 176.600 -0.244 0.000 0.911 52 E CA -0.809 55.399 56.400 -0.320 0.000 0.767 52 E CB 1.358 30.990 29.700 -0.114 0.000 1.120 52 E HN 0.428 nan 8.360 nan 0.000 0.405 53 W N 1.862 123.225 121.300 0.104 0.000 1.716 53 W HA 0.224 4.860 4.660 -0.040 0.000 0.389 53 W C 0.669 177.247 176.519 0.099 0.000 1.745 53 W CA -0.261 57.161 57.345 0.129 0.000 1.911 53 W CB 0.417 29.935 29.460 0.097 0.000 1.416 53 W HN 0.671 nan 8.180 nan 0.000 0.750 54 E N 0.133 120.583 120.200 0.416 0.000 3.164 54 E HA 0.013 4.339 4.350 -0.041 0.000 0.269 54 E C -0.944 175.779 176.600 0.204 0.000 1.067 54 E CA -0.182 56.361 56.400 0.238 0.000 1.212 54 E CB -0.595 29.221 29.700 0.194 0.000 1.202 54 E HN 0.366 nan 8.360 nan 0.000 0.394 55 S N -0.107 115.696 115.700 0.171 0.000 2.702 55 S HA -0.022 4.424 4.470 -0.041 0.000 0.314 55 S C 0.520 175.187 174.600 0.112 0.000 1.244 55 S CA -0.111 58.168 58.200 0.132 0.000 1.058 55 S CB -0.173 63.033 63.200 0.011 0.000 0.783 55 S HN 0.368 nan 8.310 nan 0.000 0.503 56 C N 2.739 122.112 119.300 0.122 0.000 2.397 56 C HA 0.680 5.116 4.460 -0.041 0.000 0.343 56 C C 0.490 175.527 174.990 0.079 0.000 1.188 56 C CA -0.657 58.419 59.018 0.096 0.000 1.992 56 C CB 1.057 28.855 27.740 0.097 0.000 2.358 56 C HN 0.964 nan 8.230 nan 0.000 0.518 57 D N -0.024 120.418 120.400 0.070 0.000 2.278 57 D HA 0.513 5.129 4.640 -0.041 0.000 0.245 57 D C 0.333 176.674 176.300 0.069 0.000 1.052 57 D CA -0.408 53.629 54.000 0.061 0.000 0.834 57 D CB 1.352 42.181 40.800 0.049 0.000 1.194 57 D HN 0.396 nan 8.370 nan 0.000 0.481 58 V N 0.587 120.541 119.914 0.065 0.000 3.276 58 V HA 0.357 4.453 4.120 -0.041 0.000 0.319 58 V C 0.437 176.566 176.094 0.058 0.000 1.427 58 V CA -0.576 61.766 62.300 0.071 0.000 1.102 58 V CB -0.182 31.688 31.823 0.078 0.000 1.020 58 V HN 0.398 nan 8.190 nan 0.000 0.456 59 S N 3.872 119.605 115.700 0.056 0.000 2.702 59 S HA 0.135 4.580 4.470 -0.041 0.000 0.314 59 S C -2.186 172.464 174.600 0.083 0.000 1.244 59 S CA 0.239 58.476 58.200 0.062 0.000 1.058 59 S CB 0.225 63.457 63.200 0.054 0.000 0.783 59 S HN 0.495 nan 8.310 nan 0.000 0.503 60 P HA 0.152 nan 4.420 nan 0.000 0.263 60 P C -0.220 177.245 177.300 0.274 0.000 1.247 60 P CA 0.140 63.327 63.100 0.145 0.000 0.876 60 P CB 0.007 31.832 31.700 0.208 0.000 0.928 61 I N 3.798 124.474 120.570 0.177 0.000 2.638 61 I HA 0.190 4.335 4.170 -0.041 0.000 0.286 61 I C 0.413 176.717 176.117 0.312 0.000 1.088 61 I CA -0.233 61.209 61.300 0.237 0.000 1.397 61 I CB 0.412 38.479 38.000 0.110 0.000 1.414 61 I HN 0.194 nan 8.210 nan 0.000 0.566 62 F N 4.991 124.933 119.950 -0.012 0.000 2.444 62 F HA 0.467 4.992 4.527 -0.003 0.000 0.342 62 F C -0.296 175.496 175.800 -0.013 0.000 1.121 62 F CA -0.860 57.131 58.000 -0.015 0.000 0.997 62 F CB 1.629 40.621 39.000 -0.014 0.000 1.130 62 F HN -0.019 nan 8.300 nan 0.000 0.454 63 V N 4.366 124.321 119.914 0.069 0.000 2.419 63 V HA 0.263 4.359 4.120 -0.041 0.000 0.287 63 V C -0.095 176.009 176.094 0.017 0.000 1.017 63 V CA -0.888 61.435 62.300 0.039 0.000 0.844 63 V CB 1.081 32.907 31.823 0.005 0.000 1.011 63 V HN 0.943 nan 8.190 nan 0.000 0.429 64 N N 3.893 122.616 118.700 0.038 0.000 2.829 64 N HA -0.207 4.508 4.740 -0.041 0.000 0.250 64 N C 1.247 176.778 175.510 0.034 0.000 1.090 64 N CA 1.490 54.556 53.050 0.026 0.000 0.781 64 N CB -0.980 37.509 38.487 0.003 0.000 1.124 64 N HN 1.426 nan 8.380 nan 0.000 0.559 65 G N -0.426 108.424 108.800 0.085 0.000 2.304 65 G HA2 -0.335 3.601 3.960 -0.041 0.000 0.252 65 G HA3 -0.335 3.601 3.960 -0.041 0.000 0.252 65 G C 0.091 174.984 174.900 -0.011 0.000 1.014 65 G CA 0.514 45.687 45.100 0.122 0.000 0.619 65 G HN 0.493 nan 8.290 nan 0.000 0.525 66 L N 3.655 124.831 121.223 -0.079 0.000 2.369 66 L HA 0.503 4.819 4.340 -0.041 0.000 0.279 66 L C 1.048 177.727 176.870 -0.317 0.000 1.108 66 L CA 0.883 55.622 54.840 -0.168 0.000 0.852 66 L CB -0.137 41.858 42.059 -0.107 0.000 1.169 66 L HN 0.510 nan 8.230 nan 0.000 0.452 67 T N 2.164 116.408 114.554 -0.517 0.000 2.871 67 T HA 0.173 4.499 4.350 -0.041 0.000 0.296 67 T C 0.384 174.873 174.700 -0.352 0.000 0.998 67 T CA -0.306 61.374 62.100 -0.701 0.000 1.162 67 T CB 0.134 68.575 68.868 -0.713 0.000 0.947 67 T HN 0.727 nan 8.240 nan 0.000 0.536 68 T N 3.355 117.751 114.554 -0.263 0.000 2.924 68 T HA 0.564 4.890 4.350 -0.041 0.000 0.291 68 T C -0.418 174.224 174.700 -0.098 0.000 1.045 68 T CA -0.686 61.325 62.100 -0.148 0.000 1.015 68 T CB 1.436 70.248 68.868 -0.094 0.000 1.103 68 T HN 0.754 nan 8.240 nan 0.000 0.496 69 I N 3.662 124.177 120.570 -0.092 0.000 2.353 69 I HA 0.421 4.567 4.170 -0.041 0.000 0.293 69 I C -2.390 173.722 176.117 -0.007 0.000 0.992 69 I CA -2.303 58.968 61.300 -0.048 0.000 1.268 69 I CB 0.919 38.868 38.000 -0.085 0.000 1.387 69 I HN 0.351 nan 8.210 nan 0.000 0.478 70 P HA -0.015 nan 4.420 nan 0.000 0.263 70 P C -0.142 177.189 177.300 0.052 0.000 1.175 70 P CA 0.399 63.526 63.100 0.044 0.000 0.761 70 P CB 0.508 32.242 31.700 0.057 0.000 0.794 71 D N 4.024 124.451 120.400 0.045 0.000 2.178 71 D HA -0.092 4.523 4.640 -0.041 0.000 0.202 71 D C -0.761 175.580 176.300 0.068 0.000 0.974 71 D CA 1.338 55.368 54.000 0.051 0.000 0.841 71 D CB -1.215 39.608 40.800 0.039 0.000 0.953 71 D HN 0.316 nan 8.370 nan 0.000 0.478 72 P HA -0.141 nan 4.420 nan 0.000 0.214 72 P C 1.124 178.479 177.300 0.091 0.000 1.163 72 P CA 2.102 65.244 63.100 0.070 0.000 0.889 72 P CB -0.151 31.586 31.700 0.062 0.000 0.790 73 A N -0.797 122.086 122.820 0.104 0.000 1.898 73 A HA -0.133 4.163 4.320 -0.041 0.000 0.216 73 A C 2.349 180.052 177.584 0.198 0.000 1.181 73 A CA 1.691 53.810 52.037 0.136 0.000 0.620 73 A CB -1.677 17.409 19.000 0.142 0.000 0.819 73 A HN 0.007 nan 8.150 nan 0.000 0.442 74 V N 0.315 120.357 119.914 0.214 0.000 2.252 74 V HA -0.331 3.765 4.120 -0.041 0.000 0.249 74 V C 2.783 179.020 176.094 0.238 0.000 1.056 74 V CA 2.248 64.720 62.300 0.286 0.000 1.022 74 V CB -0.873 31.031 31.823 0.136 0.000 0.641 74 V HN 0.559 nan 8.190 nan 0.000 0.445 75 Q N -0.327 119.562 119.800 0.148 0.000 2.084 75 Q HA -0.167 4.148 4.340 -0.041 0.000 0.202 75 Q C 2.579 178.645 176.000 0.111 0.000 0.978 75 Q CA 2.025 57.898 55.803 0.117 0.000 0.844 75 Q CB -0.949 27.841 28.738 0.086 0.000 0.898 75 Q HN 0.653 nan 8.270 nan 0.000 0.426 76 S N 0.321 116.086 115.700 0.107 0.000 2.359 76 S HA -0.111 4.335 4.470 -0.041 0.000 0.224 76 S C 1.969 176.616 174.600 0.079 0.000 1.035 76 S CA 1.019 59.275 58.200 0.093 0.000 1.018 76 S CB -0.138 63.119 63.200 0.094 0.000 0.876 76 S HN 0.353 nan 8.310 nan 0.000 0.448 77 I N 0.653 121.257 120.570 0.057 0.000 2.406 77 I HA -0.071 4.075 4.170 -0.041 0.000 0.249 77 I C 2.447 178.555 176.117 -0.014 0.000 1.122 77 I CA 1.149 62.415 61.300 -0.058 0.000 1.431 77 I CB -0.732 37.068 38.000 -0.333 0.000 1.087 77 I HN 0.299 nan 8.210 nan 0.000 0.424 78 T N 0.855 115.472 114.554 0.105 0.000 2.833 78 T HA -0.196 4.130 4.350 -0.041 0.000 0.269 78 T C 1.939 176.706 174.700 0.111 0.000 1.054 78 T CA 1.278 63.465 62.100 0.146 0.000 1.135 78 T CB -0.103 68.876 68.868 0.185 0.000 0.869 78 T HN 0.314 nan 8.240 nan 0.000 0.466 79 K N 0.924 121.383 120.400 0.099 0.000 2.021 79 K HA -0.037 4.259 4.320 -0.041 0.000 0.205 79 K C 1.845 178.508 176.600 0.105 0.000 1.047 79 K CA 0.988 57.330 56.287 0.092 0.000 0.943 79 K CB -0.061 32.489 32.500 0.083 0.000 0.725 79 K HN 0.129 nan 8.250 nan 0.000 0.439 80 N N 1.138 119.905 118.700 0.112 0.000 2.331 80 N HA -0.049 4.667 4.740 -0.041 0.000 0.180 80 N C 0.944 176.584 175.510 0.217 0.000 1.019 80 N CA 1.082 54.223 53.050 0.152 0.000 0.881 80 N CB -0.043 38.525 38.487 0.135 0.000 0.972 80 N HN 0.300 nan 8.380 nan 0.000 0.435 81 L N -1.782 119.541 121.223 0.168 0.000 5.081 81 L HA -0.216 4.100 4.340 -0.041 0.000 0.423 81 L C -0.739 176.266 176.870 0.224 0.000 1.019 81 L CA 0.240 55.213 54.840 0.221 0.000 1.223 81 L CB -1.519 40.732 42.059 0.320 0.000 1.940 81 L HN -0.091 nan 8.230 nan 0.000 0.675 82 V N -1.003 119.001 119.914 0.149 0.000 2.971 82 V HA 0.921 5.017 4.120 -0.041 0.000 0.309 82 V C -0.181 175.937 176.094 0.040 0.000 1.130 82 V CA 0.041 62.398 62.300 0.095 0.000 0.964 82 V CB 2.003 33.816 31.823 -0.016 0.000 1.029 82 V HN 0.233 nan 8.190 nan 0.000 0.427 83 A N 3.243 126.083 122.820 0.033 0.000 2.556 83 A HA 0.963 5.259 4.320 -0.041 0.000 0.294 83 A C -1.815 175.742 177.584 -0.045 0.000 1.091 83 A CA -0.563 51.452 52.037 -0.037 0.000 0.704 83 A CB 1.945 20.871 19.000 -0.122 0.000 1.300 83 A HN 1.195 nan 8.150 nan 0.000 0.406 84 L N 1.621 122.696 121.223 -0.247 0.000 2.492 84 L HA 0.499 4.815 4.340 -0.041 0.000 0.258 84 L C -0.244 176.286 176.870 -0.566 0.000 1.028 84 L CA -0.207 54.396 54.840 -0.394 0.000 0.900 84 L CB 0.809 42.504 42.059 -0.606 0.000 1.191 84 L HN 0.722 nan 8.230 nan 0.000 0.459 85 K N 2.525 122.750 120.400 -0.292 0.000 2.110 85 K HA 0.887 5.183 4.320 -0.041 0.000 0.263 85 K C 0.097 176.598 176.600 -0.165 0.000 0.975 85 K CA -0.495 55.666 56.287 -0.209 0.000 0.895 85 K CB 1.753 34.186 32.500 -0.112 0.000 1.060 85 K HN 0.483 nan 8.250 nan 0.000 0.448 86 G N 1.729 110.478 108.800 -0.086 0.000 2.583 86 G HA2 0.447 4.383 3.960 -0.041 0.000 0.280 86 G HA3 0.447 4.383 3.960 -0.041 0.000 0.280 86 G C -2.528 172.338 174.900 -0.055 0.000 1.376 86 G CA -1.639 43.427 45.100 -0.056 0.000 1.043 86 G HN 0.483 nan 8.290 nan 0.000 0.538 87 P HA 0.414 nan 4.420 nan 0.000 0.270 87 P C -1.019 176.278 177.300 -0.006 0.000 1.223 87 P CA -0.034 63.051 63.100 -0.025 0.000 0.785 87 P CB 0.713 32.443 31.700 0.049 0.000 0.923 88 L N -1.592 119.626 121.223 -0.008 0.000 2.549 88 L HA 0.781 5.097 4.340 -0.041 0.000 0.259 88 L C -0.276 176.594 176.870 -0.000 0.000 0.934 88 L CA -1.360 53.480 54.840 0.000 0.000 0.865 88 L CB 0.629 42.688 42.059 0.001 0.000 1.352 88 L HN 0.296 nan 8.230 nan 0.000 0.410 89 A N 0.470 123.293 122.820 0.005 0.000 2.346 89 A HA 0.685 4.981 4.320 -0.041 0.000 0.255 89 A C 0.230 177.816 177.584 0.003 0.000 1.113 89 A CA -0.037 52.002 52.037 0.004 0.000 0.798 89 A CB -0.026 18.977 19.000 0.005 0.000 1.073 89 A HN 0.783 nan 8.150 nan 0.000 0.502 90 T N 2.893 117.448 114.554 0.002 0.000 3.016 90 T HA 0.482 4.808 4.350 -0.041 0.000 0.335 90 T C -1.900 172.806 174.700 0.011 0.000 1.176 90 T CA -0.644 61.457 62.100 0.002 0.000 0.987 90 T CB -0.187 68.678 68.868 -0.005 0.000 1.073 90 T HN 0.628 nan 8.240 nan 0.000 0.547 98 S N 0.613 116.243 115.700 -0.118 0.000 2.561 98 S HA 0.375 4.820 4.470 -0.041 0.000 0.303 98 S C 0.376 174.910 174.600 -0.111 0.000 1.110 98 S CA -0.730 57.402 58.200 -0.114 0.000 1.034 98 S CB 1.724 64.829 63.200 -0.158 0.000 1.010 98 S HN 0.383 nan 8.310 nan 0.000 0.482 99 L N 5.387 126.562 121.223 -0.079 0.000 2.017 99 L HA 0.026 4.342 4.340 -0.041 0.000 0.208 99 L C 1.866 178.695 176.870 -0.068 0.000 1.073 99 L CA 2.005 56.808 54.840 -0.061 0.000 0.745 99 L CB -1.013 41.028 42.059 -0.030 0.000 0.894 99 L HN 0.745 nan 8.230 nan 0.000 0.432 100 N N -0.513 118.137 118.700 -0.083 0.000 2.244 100 N HA -0.159 4.556 4.740 -0.041 0.000 0.183 100 N C 1.879 177.326 175.510 -0.104 0.000 1.016 100 N CA 1.143 54.142 53.050 -0.086 0.000 0.866 100 N CB -0.272 38.154 38.487 -0.102 0.000 0.980 100 N HN 0.352 nan 8.380 nan 0.000 0.430 101 L N 1.758 122.892 121.223 -0.148 0.000 2.072 101 L HA -0.088 4.228 4.340 -0.041 0.000 0.205 101 L C 1.754 178.558 176.870 -0.110 0.000 1.079 101 L CA 1.549 56.293 54.840 -0.160 0.000 0.752 101 L CB -1.077 40.851 42.059 -0.217 0.000 0.906 101 L HN 0.199 nan 8.230 nan 0.000 0.436 102 T N -1.147 113.337 114.554 -0.116 0.000 2.904 102 T HA -0.148 4.177 4.350 -0.041 0.000 0.267 102 T C 1.949 176.575 174.700 -0.124 0.000 1.059 102 T CA 0.521 62.546 62.100 -0.125 0.000 1.137 102 T CB -0.420 68.359 68.868 -0.147 0.000 0.879 102 T HN 0.111 nan 8.240 nan 0.000 0.467 103 L N 1.647 122.827 121.223 -0.071 0.000 2.013 103 L HA -0.044 4.272 4.340 -0.041 0.000 0.212 103 L C 2.690 179.586 176.870 0.043 0.000 1.073 103 L CA 1.636 56.483 54.840 0.011 0.000 0.753 103 L CB -0.645 41.455 42.059 0.067 0.000 0.890 103 L HN 0.219 nan 8.230 nan 0.000 0.432 104 R N -1.159 119.345 120.500 0.008 0.000 2.115 104 R HA -0.114 4.201 4.340 -0.041 0.000 0.226 104 R C 2.234 178.539 176.300 0.008 0.000 1.100 104 R CA 0.903 57.017 56.100 0.024 0.000 0.980 104 R CB -0.237 30.069 30.300 0.011 0.000 0.875 104 R HN 0.352 nan 8.270 nan 0.000 0.445 105 K N 0.239 120.614 120.400 -0.042 0.000 2.031 105 K HA -0.099 4.196 4.320 -0.041 0.000 0.205 105 K C 2.339 178.877 176.600 -0.103 0.000 1.049 105 K CA 1.846 58.102 56.287 -0.052 0.000 0.939 105 K CB -0.114 32.346 32.500 -0.067 0.000 0.717 105 K HN 0.240 nan 8.250 nan 0.000 0.438 106 T N -1.326 113.084 114.554 -0.241 0.000 2.821 106 T HA -0.106 4.219 4.350 -0.041 0.000 0.267 106 T C 1.500 175.960 174.700 -0.400 0.000 1.046 106 T CA 1.014 62.868 62.100 -0.409 0.000 1.139 106 T CB -0.290 68.178 68.868 -0.667 0.000 0.871 106 T HN 0.127 nan 8.240 nan 0.000 0.454 107 F N 1.343 121.300 119.950 0.013 0.000 2.693 107 F HA 0.471 4.973 4.527 -0.041 0.000 0.303 107 F C 1.817 177.647 175.800 0.049 0.000 1.097 107 F CA -0.231 57.785 58.000 0.026 0.000 1.330 107 F CB 0.007 39.010 39.000 0.005 0.000 1.067 107 F HN 0.373 nan 8.300 nan 0.000 0.565 108 G N 1.873 110.775 108.800 0.171 0.000 2.273 108 G HA2 -0.307 3.628 3.960 -0.041 0.000 0.280 108 G HA3 -0.307 3.628 3.960 -0.041 0.000 0.280 108 G C -0.015 175.000 174.900 0.192 0.000 1.047 108 G CA -0.319 44.898 45.100 0.194 0.000 0.869 108 G HN 0.326 nan 8.290 nan 0.000 0.502 109 L N 0.055 121.331 121.223 0.088 0.000 2.369 109 L HA 0.465 4.781 4.340 -0.041 0.000 0.279 109 L C 1.622 178.448 176.870 -0.073 0.000 1.108 109 L CA -0.531 54.257 54.840 -0.086 0.000 0.852 109 L CB 0.087 42.080 42.059 -0.111 0.000 1.169 109 L HN 0.336 nan 8.230 nan 0.000 0.452 110 F N 0.864 120.727 119.950 -0.145 0.000 2.727 110 F HA 0.623 5.126 4.527 -0.041 0.000 0.302 110 F C 0.658 176.349 175.800 -0.181 0.000 1.107 110 F CA -0.602 57.317 58.000 -0.135 0.000 1.277 110 F CB 0.155 39.075 39.000 -0.134 0.000 1.079 110 F HN 0.286 nan 8.300 nan 0.000 0.594 111 A N 1.352 123.713 122.820 -0.765 0.000 2.386 111 A HA 0.496 4.792 4.320 -0.041 0.000 0.311 111 A C -1.259 176.014 177.584 -0.517 0.000 1.068 111 A CA -0.705 50.993 52.037 -0.566 0.000 0.743 111 A CB 0.787 19.306 19.000 -0.801 0.000 1.258 111 A HN 0.354 nan 8.150 nan 0.000 0.429 112 N N 2.155 120.652 118.700 -0.339 0.000 2.407 112 N HA 0.470 5.186 4.740 -0.041 0.000 0.277 112 N C -1.577 173.771 175.510 -0.270 0.000 0.995 112 N CA -0.187 52.687 53.050 -0.294 0.000 0.903 112 N CB 1.572 39.946 38.487 -0.187 0.000 1.218 112 N HN 0.313 nan 8.380 nan 0.000 0.487 113 V N 4.475 124.209 119.914 -0.299 0.000 2.370 113 V HA 0.463 4.558 4.120 -0.041 0.000 0.279 113 V C 0.239 176.233 176.094 -0.166 0.000 1.029 113 V CA -0.568 61.574 62.300 -0.263 0.000 0.870 113 V CB 1.086 32.707 31.823 -0.337 0.000 0.984 113 V HN 0.533 nan 8.190 nan 0.000 0.451 114 R N 5.049 125.477 120.500 -0.120 0.000 2.407 114 R HA 0.394 4.709 4.340 -0.041 0.000 0.298 114 R C -2.921 173.361 176.300 -0.030 0.000 1.166 114 R CA -1.754 54.305 56.100 -0.068 0.000 1.006 114 R CB 2.186 32.445 30.300 -0.069 0.000 1.145 114 R HN 0.443 nan 8.270 nan 0.000 0.538 115 P HA 0.259 nan 4.420 nan 0.000 0.278 115 P C -1.099 176.220 177.300 0.032 0.000 1.238 115 P CA -0.393 62.733 63.100 0.043 0.000 0.794 115 P CB 1.289 33.039 31.700 0.083 0.000 0.955 116 A N 2.361 125.200 122.820 0.032 0.000 2.522 116 A HA 0.502 4.798 4.320 -0.041 0.000 0.285 116 A C -0.544 177.065 177.584 0.042 0.000 1.198 116 A CA -0.518 51.535 52.037 0.027 0.000 0.742 116 A CB 0.409 19.408 19.000 -0.002 0.000 1.176 116 A HN 0.422 nan 8.150 nan 0.000 0.444 117 K N 1.512 121.947 120.400 0.059 0.000 2.259 117 K HA 0.616 4.912 4.320 -0.041 0.000 0.252 117 K C -0.146 176.501 176.600 0.078 0.000 0.936 117 K CA -0.428 55.900 56.287 0.068 0.000 0.810 117 K CB 1.521 34.066 32.500 0.076 0.000 1.143 117 K HN 0.580 nan 8.250 nan 0.000 0.427 118 S N 2.674 118.420 115.700 0.076 0.000 2.572 118 S HA 0.168 4.614 4.470 -0.041 0.000 0.279 118 S C 0.086 174.752 174.600 0.109 0.000 1.341 118 S CA -0.425 57.827 58.200 0.086 0.000 1.043 118 S CB 0.276 63.518 63.200 0.070 0.000 0.887 118 S HN 0.352 nan 8.310 nan 0.000 0.516 119 I N 3.183 123.843 120.570 0.150 0.000 2.315 119 I HA 0.208 4.354 4.170 -0.041 0.000 0.291 119 I C 0.590 176.806 176.117 0.165 0.000 1.006 119 I CA -0.611 60.798 61.300 0.182 0.000 1.265 119 I CB 0.640 38.809 38.000 0.282 0.000 1.387 119 I HN 0.513 nan 8.210 nan 0.000 0.475 120 E N 4.512 124.786 120.200 0.123 0.000 2.415 120 E HA 0.236 4.562 4.350 -0.041 0.000 0.260 120 E C 1.209 177.880 176.600 0.119 0.000 1.016 120 E CA 0.660 57.120 56.400 0.100 0.000 0.924 120 E CB 0.609 30.353 29.700 0.074 0.000 0.961 120 E HN 0.899 nan 8.360 nan 0.000 0.459 121 G N 3.378 112.246 108.800 0.114 0.000 2.195 121 G HA2 -0.294 3.642 3.960 -0.041 0.000 0.246 121 G HA3 -0.294 3.642 3.960 -0.041 0.000 0.246 121 G C -0.110 174.917 174.900 0.211 0.000 0.984 121 G CA 0.047 45.222 45.100 0.125 0.000 0.633 121 G HN 0.426 nan 8.290 nan 0.000 0.525 122 F N 2.090 122.064 119.950 0.040 0.000 2.388 122 F HA 0.746 5.249 4.527 -0.041 0.000 0.358 122 F C 0.283 176.106 175.800 0.038 0.000 1.122 122 F CA -2.624 55.401 58.000 0.042 0.000 1.056 122 F CB 1.400 40.431 39.000 0.052 0.000 1.155 122 F HN -0.007 nan 8.300 nan 0.000 0.461 123 K N 4.852 125.125 120.400 -0.211 0.000 2.336 123 K HA 0.265 4.561 4.320 -0.041 0.000 0.290 123 K C -0.314 175.939 176.600 -0.578 0.000 1.067 123 K CA 0.115 56.227 56.287 -0.291 0.000 0.962 123 K CB -0.152 32.279 32.500 -0.116 0.000 1.008 123 K HN 0.753 nan 8.250 nan 0.000 0.467 124 T N -0.475 113.812 114.554 -0.445 0.000 2.938 124 T HA 0.188 4.514 4.350 -0.041 0.000 0.285 124 T C 1.165 175.763 174.700 -0.170 0.000 1.028 124 T CA -0.379 61.515 62.100 -0.344 0.000 1.005 124 T CB 1.324 70.032 68.868 -0.268 0.000 1.157 124 T HN 0.434 nan 8.240 nan 0.000 0.550 125 T N -1.109 113.378 114.554 -0.113 0.000 2.867 125 T HA 0.033 4.359 4.350 -0.041 0.000 0.268 125 T C -0.135 174.399 174.700 -0.277 0.000 1.057 125 T CA 0.766 62.763 62.100 -0.172 0.000 1.136 125 T CB -0.724 68.047 68.868 -0.163 0.000 0.874 125 T HN 0.543 nan 8.240 nan 0.000 0.466 126 Y N 1.121 121.388 120.300 -0.056 0.000 2.457 126 Y HA 0.626 5.151 4.550 -0.041 0.000 0.333 126 Y C 0.396 176.275 175.900 -0.034 0.000 1.119 126 Y CA -1.130 56.950 58.100 -0.034 0.000 1.143 126 Y CB 1.421 39.869 38.460 -0.020 0.000 1.230 126 Y HN 0.148 nan 8.280 nan 0.000 0.469 127 E N 0.500 120.776 120.200 0.126 0.000 2.288 127 E HA 0.297 4.623 4.350 -0.041 0.000 0.268 127 E C -0.926 175.722 176.600 0.080 0.000 0.885 127 E CA -1.010 55.431 56.400 0.069 0.000 0.767 127 E CB 1.749 31.464 29.700 0.024 0.000 1.220 127 E HN 0.706 nan 8.360 nan 0.000 0.427 128 N N -0.335 118.403 118.700 0.063 0.000 2.747 128 N HA -0.184 4.532 4.740 -0.041 0.000 0.249 128 N C -0.560 174.991 175.510 0.069 0.000 1.107 128 N CA 0.572 53.658 53.050 0.061 0.000 0.707 128 N CB -0.912 37.607 38.487 0.053 0.000 1.054 128 N HN 0.259 nan 8.380 nan 0.000 0.555 129 V N -0.460 119.497 119.914 0.072 0.000 2.461 129 V HA 0.536 4.632 4.120 -0.041 0.000 0.275 129 V C -0.166 175.964 176.094 0.060 0.000 1.047 129 V CA -0.019 62.319 62.300 0.063 0.000 0.955 129 V CB 1.797 33.645 31.823 0.042 0.000 0.988 129 V HN 0.192 nan 8.190 nan 0.000 0.471 130 D N 5.588 126.027 120.400 0.065 0.000 2.429 130 D HA 0.364 4.980 4.640 -0.041 0.000 0.255 130 D C -0.910 175.434 176.300 0.073 0.000 1.257 130 D CA -0.170 53.870 54.000 0.067 0.000 0.890 130 D CB 0.622 41.463 40.800 0.068 0.000 1.267 130 D HN 0.637 nan 8.370 nan 0.000 0.521 131 L N 1.392 122.648 121.223 0.056 0.000 2.325 131 L HA 0.693 5.009 4.340 -0.041 0.000 0.278 131 L C -0.258 176.641 176.870 0.050 0.000 1.023 131 L CA -1.119 53.748 54.840 0.046 0.000 0.811 131 L CB 2.270 44.325 42.059 -0.006 0.000 1.249 131 L HN -0.031 nan 8.230 nan 0.000 0.431 132 V N 3.757 123.706 119.914 0.059 0.000 2.483 132 V HA 0.440 4.536 4.120 -0.041 0.000 0.297 132 V C -0.805 175.297 176.094 0.014 0.000 1.027 132 V CA -0.479 61.857 62.300 0.059 0.000 0.855 132 V CB 2.113 34.021 31.823 0.142 0.000 0.995 132 V HN 0.435 nan 8.190 nan 0.000 0.424 133 L N 6.541 127.747 121.223 -0.028 0.000 2.349 133 L HA 0.736 5.052 4.340 -0.041 0.000 0.278 133 L C -1.001 175.821 176.870 -0.080 0.000 0.996 133 L CA -0.071 54.739 54.840 -0.049 0.000 0.825 133 L CB 1.522 43.546 42.059 -0.058 0.000 1.243 133 L HN 0.538 nan 8.230 nan 0.000 0.412 134 I N 5.033 125.561 120.570 -0.070 0.000 2.339 134 I HA 0.551 4.697 4.170 -0.041 0.000 0.290 134 I C -0.117 175.970 176.117 -0.049 0.000 0.994 134 I CA -0.143 61.106 61.300 -0.086 0.000 1.191 134 I CB 1.391 39.360 38.000 -0.051 0.000 1.343 134 I HN 0.664 nan 8.210 nan 0.000 0.458 135 R N 4.833 125.283 120.500 -0.083 0.000 2.740 135 R HA 0.579 4.894 4.340 -0.041 0.000 0.282 135 R C -0.527 175.723 176.300 -0.083 0.000 0.969 135 R CA -0.767 55.287 56.100 -0.076 0.000 0.918 135 R CB 1.459 31.695 30.300 -0.107 0.000 1.175 135 R HN 0.372 nan 8.270 nan 0.000 0.464 136 E N 1.338 121.499 120.200 -0.065 0.000 2.398 136 E HA 0.016 4.341 4.350 -0.041 0.000 0.263 136 E C -0.554 175.960 176.600 -0.143 0.000 1.046 136 E CA 0.098 56.470 56.400 -0.047 0.000 0.908 136 E CB 0.939 30.630 29.700 -0.015 0.000 0.963 136 E HN 0.689 nan 8.360 nan 0.000 0.431 137 N N 0.972 119.622 118.700 -0.084 0.000 2.239 137 N HA 0.034 4.750 4.740 -0.041 0.000 0.208 137 N C 0.980 176.497 175.510 0.013 0.000 1.200 137 N CA 0.212 53.216 53.050 -0.076 0.000 0.895 137 N CB 0.475 38.952 38.487 -0.017 0.000 1.085 137 N HN 0.299 nan 8.380 nan 0.000 0.500 138 T N 1.572 116.140 114.554 0.023 0.000 2.590 138 T HA -0.078 4.247 4.350 -0.041 0.000 0.257 138 T C 1.113 175.831 174.700 0.030 0.000 1.080 138 T CA 1.345 63.477 62.100 0.054 0.000 1.180 138 T CB -0.016 68.888 68.868 0.060 0.000 0.865 138 T HN 0.430 nan 8.240 nan 0.000 0.403 139 E N -0.131 120.053 120.200 -0.025 0.000 3.597 139 E HA 0.511 4.837 4.350 -0.041 0.000 0.372 139 E C 1.194 177.729 176.600 -0.108 0.000 0.630 139 E CA -0.309 56.069 56.400 -0.035 0.000 2.363 139 E CB -0.126 29.556 29.700 -0.029 0.000 2.062 139 E HN 0.424 nan 8.360 nan 0.000 0.569 140 G N 1.315 110.047 108.800 -0.112 0.000 2.528 140 G HA2 -0.404 3.531 3.960 -0.041 0.000 0.262 140 G HA3 -0.404 3.531 3.960 -0.041 0.000 0.262 140 G C 0.628 175.475 174.900 -0.090 0.000 1.200 140 G CA 0.536 45.539 45.100 -0.162 0.000 0.951 140 G HN 0.774 nan 8.290 nan 0.000 0.566 141 E N -0.071 120.070 120.200 -0.099 0.000 2.478 141 E HA 0.005 4.330 4.350 -0.041 0.000 0.198 141 E C 1.756 178.475 176.600 0.198 0.000 1.046 141 E CA 1.269 57.684 56.400 0.025 0.000 0.870 141 E CB -0.067 29.642 29.700 0.015 0.000 0.818 141 E HN 0.576 nan 8.360 nan 0.000 0.527 142 Y N 2.242 122.503 120.300 -0.065 0.000 2.243 142 Y HA -0.040 4.487 4.550 -0.038 0.000 0.293 142 Y C 2.505 178.376 175.900 -0.048 0.000 1.124 142 Y CA 0.770 58.836 58.100 -0.056 0.000 1.159 142 Y CB -0.423 38.003 38.460 -0.057 0.000 1.008 142 Y HN 0.157 nan 8.280 nan 0.000 0.527 143 S N -0.297 115.476 115.700 0.122 0.000 2.679 143 S HA 0.341 4.786 4.470 -0.041 0.000 0.233 143 S C 0.903 175.517 174.600 0.023 0.000 0.951 143 S CA -0.124 58.105 58.200 0.048 0.000 0.973 143 S CB -0.726 62.492 63.200 0.029 0.000 0.778 143 S HN 0.219 nan 8.310 nan 0.000 0.477 144 G N 1.046 109.865 108.800 0.032 0.000 2.503 144 G HA2 0.604 4.539 3.960 -0.041 0.000 0.257 144 G HA3 0.604 4.539 3.960 -0.041 0.000 0.257 144 G C -0.629 174.276 174.900 0.009 0.000 1.214 144 G CA -0.753 44.357 45.100 0.015 0.000 0.839 144 G HN 0.507 nan 8.290 nan 0.000 0.559 145 I N 0.547 121.122 120.570 0.007 0.000 2.465 145 I HA 0.321 4.467 4.170 -0.041 0.000 0.291 145 I C -0.332 175.810 176.117 0.042 0.000 1.014 145 I CA -0.474 60.830 61.300 0.006 0.000 1.093 145 I CB 2.333 40.317 38.000 -0.026 0.000 1.267 145 I HN 0.437 nan 8.210 nan 0.000 0.431 146 E N 4.899 125.134 120.200 0.059 0.000 2.212 146 E HA 0.544 4.869 4.350 -0.041 0.000 0.268 146 E C -1.361 175.350 176.600 0.185 0.000 0.902 146 E CA -0.746 55.717 56.400 0.105 0.000 0.779 146 E CB 2.450 32.184 29.700 0.057 0.000 1.172 146 E HN 0.694 nan 8.360 nan 0.000 0.409 147 H N -0.261 118.806 119.070 -0.005 0.000 3.017 147 H HA 0.510 5.041 4.556 -0.041 0.000 0.346 147 H C -1.096 174.230 175.328 -0.003 0.000 1.286 147 H CA -1.019 55.026 56.048 -0.004 0.000 1.120 147 H CB 0.837 30.597 29.762 -0.004 0.000 1.860 147 H HN 0.287 nan 8.280 nan 0.000 0.542 148 I N 3.215 123.700 120.570 -0.141 0.000 2.337 148 I HA 0.062 4.207 4.170 -0.041 0.000 0.291 148 I C 0.395 176.336 176.117 -0.293 0.000 1.046 148 I CA -0.506 60.678 61.300 -0.194 0.000 1.324 148 I CB 1.465 39.424 38.000 -0.069 0.000 1.409 148 I HN 0.519 nan 8.210 nan 0.000 0.494 149 V N 5.375 125.087 119.914 -0.337 0.000 2.326 149 V HA -0.068 4.028 4.120 -0.041 0.000 0.237 149 V C 0.763 176.796 176.094 -0.103 0.000 1.044 149 V CA 0.761 62.911 62.300 -0.249 0.000 1.035 149 V CB 0.041 31.730 31.823 -0.224 0.000 0.675 149 V HN 0.865 nan 8.190 nan 0.000 0.470 150 C N -0.879 118.371 119.300 -0.084 0.000 2.423 150 C HA 0.524 4.960 4.460 -0.041 0.000 0.378 150 C C -1.000 173.962 174.990 -0.047 0.000 1.244 150 C CA -1.546 57.442 59.018 -0.049 0.000 1.978 150 C CB 0.391 28.110 27.740 -0.034 0.000 2.252 150 C HN 0.265 nan 8.230 nan 0.000 0.526 151 P HA 0.038 nan 4.420 nan 0.000 0.217 151 P C 1.030 178.313 177.300 -0.028 0.000 1.148 151 P CA 1.951 65.035 63.100 -0.026 0.000 0.828 151 P CB -0.066 31.623 31.700 -0.017 0.000 0.783 152 G N -1.406 107.377 108.800 -0.029 0.000 3.936 152 G HA2 0.352 4.288 3.960 -0.041 0.000 0.296 152 G HA3 0.352 4.288 3.960 -0.041 0.000 0.296 152 G C -0.630 174.250 174.900 -0.034 0.000 1.121 152 G CA 0.030 45.113 45.100 -0.027 0.000 0.899 152 G HN 0.076 nan 8.290 nan 0.000 0.542 153 V N 1.070 120.954 119.914 -0.050 0.000 2.447 153 V HA 0.307 4.403 4.120 -0.041 0.000 0.292 153 V C -0.381 175.658 176.094 -0.091 0.000 1.021 153 V CA -0.758 61.505 62.300 -0.061 0.000 0.850 153 V CB 1.856 33.642 31.823 -0.062 0.000 1.005 153 V HN 0.006 nan 8.190 nan 0.000 0.426 154 V N 4.791 124.662 119.914 -0.072 0.000 2.407 154 V HA 0.433 4.529 4.120 -0.041 0.000 0.278 154 V C 0.062 176.111 176.094 -0.075 0.000 1.037 154 V CA -0.322 61.930 62.300 -0.080 0.000 0.900 154 V CB 1.522 33.322 31.823 -0.039 0.000 0.983 154 V HN 0.933 nan 8.190 nan 0.000 0.459 155 Q N 2.800 122.534 119.800 -0.109 0.000 2.312 155 Q HA 0.525 4.841 4.340 -0.041 0.000 0.263 155 Q C -0.845 175.198 176.000 0.071 0.000 0.995 155 Q CA -0.395 55.392 55.803 -0.028 0.000 0.853 155 Q CB 1.770 30.480 28.738 -0.048 0.000 1.300 155 Q HN 0.772 nan 8.270 nan 0.000 0.448 156 S N 3.821 119.555 115.700 0.056 0.000 2.475 156 S HA 0.594 5.040 4.470 -0.041 0.000 0.298 156 S C -0.518 174.113 174.600 0.052 0.000 1.119 156 S CA -0.576 57.657 58.200 0.055 0.000 1.085 156 S CB 0.772 63.986 63.200 0.024 0.000 1.028 156 S HN 0.536 nan 8.310 nan 0.000 0.489 157 I N 2.832 123.427 120.570 0.042 0.000 2.418 157 I HA 0.467 4.612 4.170 -0.041 0.000 0.287 157 I C -0.405 175.714 176.117 0.002 0.000 1.008 157 I CA -0.526 60.786 61.300 0.020 0.000 1.104 157 I CB 1.655 39.660 38.000 0.009 0.000 1.264 157 I HN 0.336 nan 8.210 nan 0.000 0.438 158 K N 5.547 125.942 120.400 -0.008 0.000 2.422 158 K HA 0.712 5.007 4.320 -0.041 0.000 0.251 158 K C -1.617 174.968 176.600 -0.026 0.000 0.933 158 K CA -0.844 55.429 56.287 -0.023 0.000 0.798 158 K CB 3.007 35.481 32.500 -0.043 0.000 1.238 158 K HN 0.258 nan 8.250 nan 0.000 0.428 159 L N 3.034 124.239 121.223 -0.030 0.000 2.365 159 L HA 0.584 4.900 4.340 -0.041 0.000 0.273 159 L C -1.156 175.696 176.870 -0.030 0.000 1.000 159 L CA -0.593 54.234 54.840 -0.022 0.000 0.819 159 L CB 1.683 43.734 42.059 -0.014 0.000 1.284 159 L HN 0.620 nan 8.230 nan 0.000 0.418 160 I N 2.272 122.833 120.570 -0.015 0.000 2.582 160 I HA 0.551 4.697 4.170 -0.041 0.000 0.292 160 I C -0.841 175.290 176.117 0.024 0.000 1.066 160 I CA -0.194 61.104 61.300 -0.002 0.000 1.053 160 I CB 2.251 40.247 38.000 -0.007 0.000 1.241 160 I HN 0.746 nan 8.210 nan 0.000 0.421 161 T N 2.870 117.445 114.554 0.036 0.000 2.887 161 T HA 0.385 4.710 4.350 -0.041 0.000 0.288 161 T C 0.857 175.586 174.700 0.049 0.000 1.021 161 T CA -0.763 61.359 62.100 0.035 0.000 1.000 161 T CB 2.111 70.992 68.868 0.021 0.000 1.034 161 T HN 0.804 nan 8.240 nan 0.000 0.467 162 R N 1.131 121.652 120.500 0.036 0.000 2.083 162 R HA -0.167 4.149 4.340 -0.041 0.000 0.237 162 R C 1.133 177.441 176.300 0.014 0.000 1.137 162 R CA 2.276 58.391 56.100 0.025 0.000 0.951 162 R CB -0.692 29.616 30.300 0.014 0.000 0.851 162 R HN 0.719 nan 8.270 nan 0.000 0.434 163 D N 0.490 120.896 120.400 0.009 0.000 2.106 163 D HA -0.172 4.444 4.640 -0.041 0.000 0.191 163 D C 1.828 178.121 176.300 -0.013 0.000 0.997 163 D CA 1.991 55.989 54.000 -0.003 0.000 0.834 163 D CB -0.442 40.356 40.800 -0.003 0.000 0.956 163 D HN 0.479 nan 8.370 nan 0.000 0.448 164 A N 0.215 123.038 122.820 0.005 0.000 1.969 164 A HA -0.100 4.196 4.320 -0.041 0.000 0.218 164 A C 2.399 180.005 177.584 0.036 0.000 1.169 164 A CA 1.605 53.645 52.037 0.005 0.000 0.635 164 A CB -0.332 18.686 19.000 0.030 0.000 0.810 164 A HN 0.149 nan 8.150 nan 0.000 0.445 165 S N -0.615 115.127 115.700 0.069 0.000 2.371 165 S HA -0.084 4.361 4.470 -0.041 0.000 0.224 165 S C 1.219 175.789 174.600 -0.050 0.000 1.029 165 S CA 0.717 58.970 58.200 0.088 0.000 0.978 165 S CB -0.164 63.107 63.200 0.118 0.000 0.833 165 S HN 0.733 nan 8.310 nan 0.000 0.466 166 E N 1.185 121.358 120.200 -0.044 0.000 1.999 166 E HA 0.189 4.514 4.350 -0.041 0.000 0.296 166 E C 0.618 177.201 176.600 -0.028 0.000 1.187 166 E CA 0.036 56.417 56.400 -0.032 0.000 1.229 166 E CB 0.014 29.707 29.700 -0.011 0.000 1.131 166 E HN 0.270 nan 8.360 nan 0.000 0.478 167 R N 1.045 121.529 120.500 -0.026 0.000 2.145 167 R HA -0.104 4.212 4.340 -0.041 0.000 0.029 167 R C 1.432 177.762 176.300 0.051 0.000 0.820 167 R CA 0.897 56.934 56.100 -0.105 0.000 3.384 167 R CB -0.453 29.652 30.300 -0.325 0.000 0.869 167 R HN 0.240 nan 8.270 nan 0.000 0.563 168 V N 0.662 120.650 119.914 0.123 0.000 2.548 168 V HA -0.014 4.082 4.120 -0.041 0.000 0.249 168 V C 2.151 178.330 176.094 0.141 0.000 1.055 168 V CA 1.767 64.204 62.300 0.229 0.000 1.065 168 V CB -0.577 31.370 31.823 0.207 0.000 0.681 168 V HN 0.272 nan 8.190 nan 0.000 0.462 169 I N -0.351 120.232 120.570 0.021 0.000 2.233 169 I HA -0.113 4.033 4.170 -0.041 0.000 0.243 169 I C 3.027 179.141 176.117 -0.004 0.000 1.093 169 I CA 1.292 62.531 61.300 -0.102 0.000 1.380 169 I CB -0.441 37.425 38.000 -0.225 0.000 1.067 169 I HN 0.143 nan 8.210 nan 0.000 0.413 170 R N 0.134 120.705 120.500 0.119 0.000 2.094 170 R HA -0.263 4.052 4.340 -0.041 0.000 0.239 170 R C 2.434 178.822 176.300 0.147 0.000 1.137 170 R CA 2.228 58.434 56.100 0.177 0.000 0.943 170 R CB -0.797 29.628 30.300 0.208 0.000 0.850 170 R HN 0.353 nan 8.270 nan 0.000 0.433 171 Y N 0.929 121.293 120.300 0.106 0.000 2.224 171 Y HA -0.237 4.289 4.550 -0.040 0.000 0.289 171 Y C 2.233 178.178 175.900 0.075 0.000 1.146 171 Y CA 1.424 59.607 58.100 0.138 0.000 1.182 171 Y CB -0.208 38.373 38.460 0.202 0.000 0.983 171 Y HN 0.112 nan 8.280 nan 0.000 0.524 172 A N -0.371 122.489 122.820 0.066 0.000 1.898 172 A HA -0.147 4.149 4.320 -0.041 0.000 0.216 172 A C 2.104 179.589 177.584 -0.164 0.000 1.181 172 A CA 1.533 53.527 52.037 -0.072 0.000 0.620 172 A CB -1.336 17.552 19.000 -0.186 0.000 0.819 172 A HN 0.554 nan 8.150 nan 0.000 0.442 173 F N 0.273 120.095 119.950 -0.213 0.000 2.051 173 F HA -0.165 4.337 4.527 -0.041 0.000 0.296 173 F C 2.591 178.219 175.800 -0.285 0.000 1.122 173 F CA 1.600 59.367 58.000 -0.389 0.000 1.201 173 F CB -0.205 38.196 39.000 -0.999 0.000 0.978 173 F HN 0.250 nan 8.300 nan 0.000 0.472 174 E N -1.042 119.118 120.200 -0.068 0.000 2.265 174 E HA -0.263 4.062 4.350 -0.041 0.000 0.196 174 E C 1.663 178.216 176.600 -0.078 0.000 0.996 174 E CA 1.154 57.548 56.400 -0.010 0.000 0.832 174 E CB -0.319 29.398 29.700 0.028 0.000 0.756 174 E HN 0.560 nan 8.360 nan 0.000 0.491 175 Y N 0.630 120.756 120.300 -0.291 0.000 2.448 175 Y HA 0.060 4.586 4.550 -0.040 0.000 0.289 175 Y C 2.203 178.044 175.900 -0.099 0.000 1.114 175 Y CA 0.814 58.754 58.100 -0.266 0.000 1.235 175 Y CB 0.106 38.340 38.460 -0.376 0.000 1.045 175 Y HN -0.026 nan 8.280 nan 0.000 0.554 176 A N 0.736 123.583 122.820 0.045 0.000 1.897 176 A HA -0.106 4.190 4.320 -0.041 0.000 0.215 176 A C 2.310 179.891 177.584 -0.006 0.000 1.181 176 A CA 1.369 53.428 52.037 0.037 0.000 0.620 176 A CB -0.713 18.331 19.000 0.073 0.000 0.821 176 A HN 0.487 nan 8.150 nan 0.000 0.443 177 R N 0.049 120.561 120.500 0.021 0.000 2.094 177 R HA -0.153 4.163 4.340 -0.041 0.000 0.239 177 R C 2.121 178.398 176.300 -0.038 0.000 1.137 177 R CA 1.771 57.885 56.100 0.023 0.000 0.943 177 R CB -0.506 29.841 30.300 0.078 0.000 0.850 177 R HN 0.379 nan 8.270 nan 0.000 0.433 178 A N 1.240 124.001 122.820 -0.097 0.000 2.125 178 A HA -0.061 4.235 4.320 -0.041 0.000 0.219 178 A C 1.913 179.377 177.584 -0.199 0.000 1.156 178 A CA 1.400 53.349 52.037 -0.146 0.000 0.671 178 A CB -0.479 18.411 19.000 -0.183 0.000 0.794 178 A HN 0.661 nan 8.150 nan 0.000 0.459 179 I N -5.786 114.644 120.570 -0.232 0.000 4.081 179 I HA 0.516 4.662 4.170 -0.041 0.000 0.333 179 I C 0.876 176.943 176.117 -0.084 0.000 1.413 179 I CA 0.169 61.355 61.300 -0.189 0.000 1.110 179 I CB -0.048 37.792 38.000 -0.267 0.000 1.082 179 I HN 0.230 nan 8.210 nan 0.000 0.402 180 G N 2.451 111.217 108.800 -0.057 0.000 2.353 180 G HA2 -0.263 3.672 3.960 -0.041 0.000 0.294 180 G HA3 -0.263 3.672 3.960 -0.041 0.000 0.294 180 G C -0.246 174.654 174.900 0.001 0.000 1.077 180 G CA -0.152 44.938 45.100 -0.017 0.000 1.098 180 G HN 0.594 nan 8.290 nan 0.000 0.511 181 R N 0.208 120.716 120.500 0.013 0.000 2.534 181 R HA 0.488 4.804 4.340 -0.041 0.000 0.301 181 R C -1.441 174.887 176.300 0.048 0.000 0.961 181 R CA -1.976 54.144 56.100 0.033 0.000 0.871 181 R CB 1.959 32.287 30.300 0.047 0.000 1.170 181 R HN 0.110 nan 8.270 nan 0.000 0.446 182 P HA -0.096 nan 4.420 nan 0.000 0.215 182 P C -0.585 176.759 177.300 0.074 0.000 1.157 182 P CA 1.168 64.300 63.100 0.053 0.000 0.859 182 P CB 0.337 32.059 31.700 0.036 0.000 0.786 183 R N 0.113 120.652 120.500 0.065 0.000 2.407 183 R HA 0.507 4.823 4.340 -0.041 0.000 0.303 183 R C -0.595 175.746 176.300 0.069 0.000 0.981 183 R CA -0.908 55.236 56.100 0.073 0.000 0.905 183 R CB 1.713 32.042 30.300 0.049 0.000 1.099 183 R HN -0.096 nan 8.270 nan 0.000 0.459 184 V N 2.408 122.359 119.914 0.061 0.000 2.398 184 V HA 0.552 4.647 4.120 -0.041 0.000 0.286 184 V C -0.325 175.763 176.094 -0.011 0.000 1.026 184 V CA -0.642 61.635 62.300 -0.038 0.000 0.868 184 V CB 1.001 32.649 31.823 -0.292 0.000 0.982 184 V HN 0.689 nan 8.190 nan 0.000 0.443 185 I N 6.241 126.827 120.570 0.026 0.000 2.312 185 I HA 0.358 4.504 4.170 -0.041 0.000 0.290 185 I C -0.120 176.037 176.117 0.066 0.000 1.008 185 I CA -0.756 60.588 61.300 0.073 0.000 1.226 185 I CB 1.747 39.835 38.000 0.147 0.000 1.371 185 I HN 0.415 nan 8.210 nan 0.000 0.468 186 V N 7.828 127.795 119.914 0.087 0.000 2.455 186 V HA 0.154 4.250 4.120 -0.041 0.000 0.273 186 V C 0.293 176.531 176.094 0.240 0.000 1.045 186 V CA -0.378 62.021 62.300 0.166 0.000 0.976 186 V CB 1.439 33.352 31.823 0.151 0.000 0.993 186 V HN 0.381 nan 8.190 nan 0.000 0.475 187 V N 6.725 126.764 119.914 0.208 0.000 2.427 187 V HA 0.577 4.673 4.120 -0.041 0.000 0.286 187 V C -0.155 176.025 176.094 0.143 0.000 1.034 187 V CA -0.325 62.045 62.300 0.117 0.000 0.893 187 V CB 1.146 32.961 31.823 -0.014 0.000 0.982 187 V HN 1.189 nan 8.190 nan 0.000 0.452 188 H N 2.891 121.912 119.070 -0.081 0.000 2.960 188 H HA 0.768 5.299 4.556 -0.041 0.000 0.323 188 H C -1.085 174.122 175.328 -0.201 0.000 1.326 188 H CA -1.146 54.857 56.048 -0.075 0.000 1.124 188 H CB 1.541 31.346 29.762 0.072 0.000 1.853 188 H HN 0.333 nan 8.280 nan 0.000 0.536 189 K N 0.342 120.648 120.400 -0.157 0.000 2.185 189 K HA 0.300 4.596 4.320 -0.041 0.000 0.240 189 K C -0.122 176.477 176.600 -0.001 0.000 0.983 189 K CA -0.858 55.316 56.287 -0.188 0.000 0.873 189 K CB 1.895 34.352 32.500 -0.073 0.000 1.118 189 K HN 0.746 nan 8.250 nan 0.000 0.441 190 S N 1.085 116.767 115.700 -0.031 0.000 3.959 190 S HA -0.138 4.307 4.470 -0.041 0.000 0.473 190 S C 1.417 176.093 174.600 0.126 0.000 1.041 190 S CA 1.046 59.268 58.200 0.038 0.000 1.364 190 S CB -0.514 62.697 63.200 0.019 0.000 0.851 190 S HN 0.637 nan 8.310 nan 0.000 0.543 191 T N 4.402 119.084 114.554 0.214 0.000 2.849 191 T HA -0.139 4.187 4.350 -0.041 0.000 0.270 191 T C 1.481 176.239 174.700 0.097 0.000 1.066 191 T CA 1.663 63.873 62.100 0.183 0.000 1.130 191 T CB -0.211 68.746 68.868 0.149 0.000 0.864 191 T HN 0.653 nan 8.240 nan 0.000 0.481 192 I N 0.128 120.745 120.570 0.078 0.000 3.228 192 I HA 0.199 4.345 4.170 -0.041 0.000 0.279 192 I C 2.050 178.194 176.117 0.045 0.000 1.221 192 I CA 0.812 62.144 61.300 0.052 0.000 1.458 192 I CB -0.048 37.977 38.000 0.042 0.000 1.105 192 I HN 0.172 nan 8.210 nan 0.000 0.445 193 Q N 1.312 121.141 119.800 0.048 0.000 2.319 193 Q HA 0.215 4.531 4.340 -0.041 0.000 0.202 193 Q C -0.346 175.680 176.000 0.044 0.000 0.896 193 Q CA 0.184 56.010 55.803 0.039 0.000 0.942 193 Q CB 0.519 29.275 28.738 0.031 0.000 1.083 193 Q HN 0.421 nan 8.270 nan 0.000 0.510 194 R N 1.186 121.721 120.500 0.059 0.000 2.521 194 R HA 0.226 4.541 4.340 -0.041 0.000 0.295 194 R C 0.854 177.193 176.300 0.066 0.000 1.183 194 R CA -0.222 55.915 56.100 0.061 0.000 0.957 194 R CB 0.044 30.388 30.300 0.075 0.000 1.171 194 R HN 0.040 nan 8.270 nan 0.000 0.494 195 L N -0.654 120.600 121.223 0.051 0.000 2.622 195 L HA 0.231 4.546 4.340 -0.041 0.000 0.233 195 L C 1.258 178.160 176.870 0.054 0.000 1.156 195 L CA 1.101 55.970 54.840 0.048 0.000 0.866 195 L CB -0.113 41.967 42.059 0.036 0.000 0.980 195 L HN 0.564 nan 8.230 nan 0.000 0.448 196 A N 0.439 123.293 122.820 0.056 0.000 1.930 196 A HA -0.104 4.192 4.320 -0.041 0.000 0.215 196 A C 1.902 179.541 177.584 0.092 0.000 1.176 196 A CA 1.282 53.353 52.037 0.057 0.000 0.632 196 A CB -0.284 18.732 19.000 0.027 0.000 0.819 196 A HN 0.496 nan 8.150 nan 0.000 0.445 197 D N -0.288 120.179 120.400 0.112 0.000 2.234 197 D HA -0.045 4.571 4.640 -0.041 0.000 0.205 197 D C 2.005 178.381 176.300 0.126 0.000 0.962 197 D CA 1.137 55.235 54.000 0.163 0.000 0.855 197 D CB -0.261 40.678 40.800 0.233 0.000 0.951 197 D HN 0.451 nan 8.370 nan 0.000 0.500 198 G N 1.609 110.460 108.800 0.086 0.000 2.432 198 G HA2 -0.215 3.721 3.960 -0.041 0.000 0.219 198 G HA3 -0.215 3.721 3.960 -0.041 0.000 0.219 198 G C 1.681 176.613 174.900 0.053 0.000 1.135 198 G CA 0.245 45.373 45.100 0.046 0.000 0.767 198 G HN 0.274 nan 8.290 nan 0.000 0.550 199 L N -1.413 119.860 121.223 0.084 0.000 2.109 199 L HA 0.234 4.549 4.340 -0.041 0.000 0.207 199 L C 2.486 179.420 176.870 0.107 0.000 1.086 199 L CA 0.991 55.879 54.840 0.080 0.000 0.760 199 L CB -0.204 41.904 42.059 0.081 0.000 0.910 199 L HN 0.171 nan 8.230 nan 0.000 0.437 200 F N -0.294 119.653 119.950 -0.005 0.000 2.146 200 F HA -0.172 4.331 4.527 -0.041 0.000 0.298 200 F C 2.106 177.893 175.800 -0.022 0.000 1.096 200 F CA 1.810 59.809 58.000 -0.003 0.000 1.275 200 F CB -0.195 38.815 39.000 0.016 0.000 1.008 200 F HN -0.147 nan 8.300 nan 0.000 0.480 201 V N 0.467 120.421 119.914 0.067 0.000 2.358 201 V HA -0.284 3.811 4.120 -0.041 0.000 0.246 201 V C 2.106 178.160 176.094 -0.068 0.000 1.047 201 V CA 1.946 64.208 62.300 -0.062 0.000 1.035 201 V CB -0.741 30.982 31.823 -0.168 0.000 0.658 201 V HN 0.317 nan 8.190 nan 0.000 0.452 202 N N 0.221 118.899 118.700 -0.038 0.000 2.120 202 N HA -0.132 4.583 4.740 -0.041 0.000 0.188 202 N C 1.744 177.233 175.510 -0.036 0.000 1.024 202 N CA 1.263 54.298 53.050 -0.026 0.000 0.852 202 N CB -0.600 37.882 38.487 -0.007 0.000 1.003 202 N HN 0.322 nan 8.380 nan 0.000 0.424 203 V N 1.309 121.182 119.914 -0.068 0.000 2.407 203 V HA -0.183 3.912 4.120 -0.041 0.000 0.248 203 V C 2.271 178.320 176.094 -0.075 0.000 1.055 203 V CA 1.751 64.001 62.300 -0.083 0.000 1.049 203 V CB -0.844 30.898 31.823 -0.136 0.000 0.662 203 V HN 0.318 nan 8.190 nan 0.000 0.455 204 A N -0.602 122.142 122.820 -0.126 0.000 1.930 204 A HA -0.182 4.113 4.320 -0.041 0.000 0.217 204 A C 2.266 179.905 177.584 0.092 0.000 1.175 204 A CA 1.578 53.594 52.037 -0.036 0.000 0.627 204 A CB -0.331 18.593 19.000 -0.127 0.000 0.815 204 A HN 0.533 nan 8.150 nan 0.000 0.443 205 K N -0.769 119.653 120.400 0.035 0.000 2.217 205 K HA -0.092 4.204 4.320 -0.041 0.000 0.202 205 K C 1.931 178.553 176.600 0.038 0.000 1.051 205 K CA 1.254 57.568 56.287 0.046 0.000 0.952 205 K CB 0.003 32.514 32.500 0.019 0.000 0.736 205 K HN 0.438 nan 8.250 nan 0.000 0.453 206 E N 1.027 121.244 120.200 0.028 0.000 2.107 206 E HA -0.057 4.268 4.350 -0.041 0.000 0.191 206 E C 1.501 178.120 176.600 0.031 0.000 0.982 206 E CA 0.846 57.258 56.400 0.020 0.000 0.809 206 E CB 0.114 29.822 29.700 0.013 0.000 0.756 206 E HN 0.181 nan 8.360 nan 0.000 0.459 207 L N -0.345 120.921 121.223 0.072 0.000 2.509 207 L HA 0.077 4.392 4.340 -0.041 0.000 0.222 207 L C 2.269 179.119 176.870 -0.034 0.000 1.123 207 L CA 0.380 55.279 54.840 0.098 0.000 0.856 207 L CB -0.194 42.006 42.059 0.234 0.000 0.985 207 L HN 0.101 nan 8.230 nan 0.000 0.456 208 S N 1.179 116.864 115.700 -0.026 0.000 2.400 208 S HA -0.206 4.240 4.470 -0.041 0.000 0.232 208 S C 2.028 176.561 174.600 -0.112 0.000 1.025 208 S CA 1.723 59.863 58.200 -0.100 0.000 0.993 208 S CB -0.007 63.221 63.200 0.046 0.000 0.808 208 S HN 0.555 nan 8.310 nan 0.000 0.478 209 K N 0.357 120.715 120.400 -0.069 0.000 2.296 209 K HA 0.047 4.343 4.320 -0.041 0.000 0.200 209 K C 1.267 177.788 176.600 -0.131 0.000 1.048 209 K CA 1.098 57.339 56.287 -0.076 0.000 0.966 209 K CB -0.286 32.183 32.500 -0.051 0.000 0.754 209 K HN 0.432 nan 8.250 nan 0.000 0.466 210 E N 0.228 120.320 120.200 -0.180 0.000 2.502 210 E HA -0.032 4.294 4.350 -0.041 0.000 0.194 210 E C -0.667 175.503 176.600 -0.715 0.000 1.062 210 E CA 0.287 56.452 56.400 -0.391 0.000 0.867 210 E CB 0.000 29.446 29.700 -0.423 0.000 0.888 210 E HN 0.369 nan 8.360 nan 0.000 0.510 211 Y N -0.645 119.478 120.300 -0.296 0.000 2.592 211 Y HA 0.233 4.759 4.550 -0.041 0.000 0.354 211 Y C -2.123 173.652 175.900 -0.208 0.000 1.063 211 Y CA -2.164 55.758 58.100 -0.297 0.000 1.205 211 Y CB 1.210 39.342 38.460 -0.547 0.000 1.106 211 Y HN 0.016 nan 8.280 nan 0.000 0.649 212 P HA -0.099 nan 4.420 nan 0.000 0.222 212 P C 1.067 178.371 177.300 0.007 0.000 1.153 212 P CA 1.312 64.396 63.100 -0.027 0.000 0.798 212 P CB 0.389 32.063 31.700 -0.043 0.000 0.796 213 D N -1.354 119.061 120.400 0.024 0.000 2.348 213 D HA -0.062 4.553 4.640 -0.041 0.000 0.216 213 D C 0.310 176.649 176.300 0.066 0.000 0.970 213 D CA 0.721 54.746 54.000 0.041 0.000 0.889 213 D CB -0.166 40.661 40.800 0.044 0.000 0.912 213 D HN 0.101 nan 8.370 nan 0.000 0.524 214 L N 0.984 122.259 121.223 0.086 0.000 2.329 214 L HA 0.321 4.637 4.340 -0.041 0.000 0.279 214 L C -0.108 176.839 176.870 0.129 0.000 1.014 214 L CA -0.680 54.239 54.840 0.132 0.000 0.814 214 L CB 1.913 44.107 42.059 0.225 0.000 1.257 214 L HN -0.252 nan 8.230 nan 0.000 0.424 215 T N 3.964 118.595 114.554 0.129 0.000 2.743 215 T HA 0.403 4.729 4.350 -0.041 0.000 0.293 215 T C -0.205 174.590 174.700 0.158 0.000 0.945 215 T CA -0.293 61.875 62.100 0.114 0.000 1.030 215 T CB 0.699 69.611 68.868 0.073 0.000 0.912 215 T HN 0.301 nan 8.240 nan 0.000 0.483 216 L N 4.592 125.919 121.223 0.174 0.000 2.260 216 L HA 0.405 4.720 4.340 -0.041 0.000 0.289 216 L C -0.068 176.867 176.870 0.108 0.000 1.057 216 L CA 0.049 54.998 54.840 0.181 0.000 0.811 216 L CB 0.138 42.343 42.059 0.242 0.000 1.184 216 L HN 0.581 nan 8.230 nan 0.000 0.429 217 E N 2.592 122.845 120.200 0.088 0.000 2.207 217 E HA 0.568 4.894 4.350 -0.041 0.000 0.270 217 E C -0.640 176.016 176.600 0.092 0.000 0.927 217 E CA -0.756 55.691 56.400 0.079 0.000 0.799 217 E CB 1.572 31.312 29.700 0.067 0.000 1.172 217 E HN 0.660 nan 8.360 nan 0.000 0.404 218 T N -0.751 113.866 114.554 0.105 0.000 2.888 218 T HA 0.586 4.912 4.350 -0.041 0.000 0.284 218 T C -0.389 174.427 174.700 0.194 0.000 1.017 218 T CA -0.845 61.351 62.100 0.159 0.000 1.022 218 T CB 1.838 70.781 68.868 0.125 0.000 1.013 218 T HN 0.474 nan 8.240 nan 0.000 0.465 219 E N 1.627 121.964 120.200 0.228 0.000 2.321 219 E HA 0.431 4.756 4.350 -0.041 0.000 0.278 219 E C -0.867 175.663 176.600 -0.117 0.000 0.902 219 E CA -0.804 55.652 56.400 0.093 0.000 0.758 219 E CB 1.831 31.587 29.700 0.093 0.000 1.213 219 E HN 0.668 nan 8.360 nan 0.000 0.426 220 L N 5.411 126.497 121.223 -0.228 0.000 2.499 220 L HA 0.099 4.415 4.340 -0.041 0.000 0.273 220 L C 1.807 178.501 176.870 -0.294 0.000 1.195 220 L CA 0.339 54.936 54.840 -0.406 0.000 0.882 220 L CB 0.419 42.327 42.059 -0.252 0.000 1.133 220 L HN 0.815 nan 8.230 nan 0.000 0.483 221 I N 1.715 122.055 120.570 -0.384 0.000 2.335 221 I HA -0.313 3.833 4.170 -0.041 0.000 0.251 221 I C 1.528 177.508 176.117 -0.229 0.000 1.129 221 I CA 1.613 62.712 61.300 -0.335 0.000 1.402 221 I CB 0.168 37.849 38.000 -0.532 0.000 1.069 221 I HN 0.783 nan 8.210 nan 0.000 0.424 222 D N 1.094 121.373 120.400 -0.202 0.000 2.106 222 D HA -0.220 4.395 4.640 -0.041 0.000 0.191 222 D C 1.880 178.124 176.300 -0.093 0.000 0.997 222 D CA 1.511 55.433 54.000 -0.130 0.000 0.834 222 D CB -0.469 40.268 40.800 -0.106 0.000 0.956 222 D HN 0.387 nan 8.370 nan 0.000 0.448 223 N N 0.136 118.787 118.700 -0.082 0.000 2.142 223 N HA -0.068 4.648 4.740 -0.041 0.000 0.186 223 N C 1.842 177.345 175.510 -0.011 0.000 1.023 223 N CA 0.729 53.759 53.050 -0.033 0.000 0.852 223 N CB -0.430 38.048 38.487 -0.015 0.000 0.998 223 N HN 0.038 nan 8.380 nan 0.000 0.424 224 S N 0.726 116.401 115.700 -0.042 0.000 2.365 224 S HA -0.128 4.317 4.470 -0.041 0.000 0.225 224 S C 2.208 176.736 174.600 -0.120 0.000 1.039 224 S CA 1.452 59.613 58.200 -0.066 0.000 1.033 224 S CB -0.473 62.643 63.200 -0.139 0.000 0.887 224 S HN 0.403 nan 8.310 nan 0.000 0.447 225 V N 0.659 120.503 119.914 -0.117 0.000 2.667 225 V HA 0.068 4.164 4.120 -0.041 0.000 0.252 225 V C 1.758 177.814 176.094 -0.064 0.000 1.065 225 V CA 1.132 63.364 62.300 -0.113 0.000 1.083 225 V CB -0.575 31.183 31.823 -0.109 0.000 0.692 225 V HN 0.479 nan 8.190 nan 0.000 0.468 226 L N -0.168 121.034 121.223 -0.035 0.000 2.027 226 L HA -0.112 4.204 4.340 -0.041 0.000 0.206 226 L C 2.810 179.697 176.870 0.028 0.000 1.074 226 L CA 2.247 57.085 54.840 -0.004 0.000 0.745 226 L CB -0.367 41.692 42.059 -0.001 0.000 0.898 226 L HN 0.372 nan 8.230 nan 0.000 0.433 227 K N -0.729 119.709 120.400 0.063 0.000 1.984 227 K HA -0.140 4.156 4.320 -0.041 0.000 0.209 227 K C 1.899 178.595 176.600 0.160 0.000 1.046 227 K CA 1.465 57.838 56.287 0.144 0.000 0.934 227 K CB -0.312 32.348 32.500 0.268 0.000 0.717 227 K HN 0.173 nan 8.250 nan 0.000 0.438 228 V N 1.434 121.397 119.914 0.082 0.000 2.392 228 V HA -0.215 3.880 4.120 -0.041 0.000 0.249 228 V C 2.270 178.347 176.094 -0.028 0.000 1.059 228 V CA 1.534 63.818 62.300 -0.027 0.000 1.051 228 V CB -0.407 31.237 31.823 -0.298 0.000 0.658 228 V HN 0.107 nan 8.190 nan 0.000 0.455 229 V N 0.668 120.560 119.914 -0.035 0.000 2.591 229 V HA -0.162 3.934 4.120 -0.041 0.000 0.249 229 V C 2.695 178.852 176.094 0.105 0.000 1.053 229 V CA 2.121 64.404 62.300 -0.028 0.000 1.068 229 V CB -0.726 31.079 31.823 -0.031 0.000 0.689 229 V HN 0.815 nan 8.190 nan 0.000 0.462 230 T N -1.555 113.054 114.554 0.092 0.000 2.857 230 T HA -0.076 4.250 4.350 -0.041 0.000 0.266 230 T C 0.982 175.753 174.700 0.119 0.000 1.048 230 T CA 1.399 63.562 62.100 0.105 0.000 1.139 230 T CB -0.174 68.736 68.868 0.070 0.000 0.874 230 T HN 0.410 nan 8.240 nan 0.000 0.455 231 N N 1.182 119.953 118.700 0.119 0.000 2.751 231 N HA 0.343 5.058 4.740 -0.041 0.000 0.238 231 N C -2.782 172.814 175.510 0.142 0.000 1.351 231 N CA -1.853 51.269 53.050 0.119 0.000 0.751 231 N CB 1.563 40.101 38.487 0.085 0.000 1.342 231 N HN -0.136 nan 8.380 nan 0.000 0.540 232 P HA -0.141 nan 4.420 nan 0.000 0.218 232 P C 1.229 178.621 177.300 0.153 0.000 1.148 232 P CA 1.223 64.394 63.100 0.118 0.000 0.822 232 P CB 0.213 31.951 31.700 0.063 0.000 0.784 233 S N -0.230 115.539 115.700 0.115 0.000 2.419 233 S HA -0.107 4.338 4.470 -0.041 0.000 0.233 233 S C 2.029 176.672 174.600 0.072 0.000 1.016 233 S CA 1.007 59.259 58.200 0.087 0.000 0.974 233 S CB -1.434 61.803 63.200 0.061 0.000 0.786 233 S HN 0.137 nan 8.310 nan 0.000 0.492 234 A N -0.172 122.685 122.820 0.063 0.000 2.225 234 A HA 0.090 4.385 4.320 -0.041 0.000 0.215 234 A C 1.264 178.723 177.584 -0.209 0.000 1.164 234 A CA 0.833 52.826 52.037 -0.072 0.000 0.710 234 A CB -0.745 18.184 19.000 -0.119 0.000 0.780 234 A HN 0.709 nan 8.150 nan 0.000 0.473 235 Y N -1.358 118.950 120.300 0.014 0.000 2.588 235 Y HA 0.082 4.607 4.550 -0.040 0.000 0.247 235 Y C 2.230 178.142 175.900 0.020 0.000 1.157 235 Y CA 0.505 58.613 58.100 0.013 0.000 1.215 235 Y CB 0.239 38.702 38.460 0.005 0.000 1.245 235 Y HN 0.357 nan 8.280 nan 0.000 0.534 236 T N -2.857 111.772 114.554 0.125 0.000 3.160 236 T HA -0.093 4.232 4.350 -0.041 0.000 0.257 236 T C 0.846 175.588 174.700 0.069 0.000 1.147 236 T CA 0.935 63.092 62.100 0.094 0.000 1.064 236 T CB -0.209 68.703 68.868 0.074 0.000 0.949 236 T HN 0.381 nan 8.240 nan 0.000 0.526 237 D N 0.614 121.045 120.400 0.052 0.000 2.424 237 D HA 0.448 5.064 4.640 -0.041 0.000 0.220 237 D C 0.260 176.591 176.300 0.051 0.000 1.150 237 D CA -0.443 53.580 54.000 0.038 0.000 0.831 237 D CB 0.195 41.003 40.800 0.012 0.000 0.981 237 D HN 0.533 nan 8.370 nan 0.000 0.500 238 A N -0.172 122.698 122.820 0.084 0.000 2.498 238 A HA 0.610 4.905 4.320 -0.041 0.000 0.298 238 A C -1.291 176.363 177.584 0.117 0.000 1.075 238 A CA -0.728 51.370 52.037 0.101 0.000 0.714 238 A CB 2.345 21.423 19.000 0.130 0.000 1.299 238 A HN 0.024 nan 8.150 nan 0.000 0.407 239 V N 1.862 121.832 119.914 0.093 0.000 2.409 239 V HA 0.449 4.545 4.120 -0.041 0.000 0.291 239 V C -0.004 176.116 176.094 0.043 0.000 1.020 239 V CA -0.373 61.976 62.300 0.082 0.000 0.848 239 V CB 1.636 33.515 31.823 0.093 0.000 0.990 239 V HN 0.899 nan 8.190 nan 0.000 0.430 240 S N 4.398 120.121 115.700 0.039 0.000 2.525 240 S HA 0.666 5.112 4.470 -0.041 0.000 0.278 240 S C -0.194 174.411 174.600 0.008 0.000 1.234 240 S CA -0.613 57.601 58.200 0.023 0.000 1.058 240 S CB 1.549 64.749 63.200 0.000 0.000 0.983 240 S HN 0.635 nan 8.310 nan 0.000 0.495 241 V N 0.131 120.063 119.914 0.030 0.000 2.715 241 V HA 0.902 4.998 4.120 -0.041 0.000 0.310 241 V C 0.061 176.259 176.094 0.174 0.000 1.054 241 V CA -1.154 61.199 62.300 0.088 0.000 0.928 241 V CB 0.520 32.405 31.823 0.103 0.000 1.007 241 V HN 1.140 nan 8.190 nan 0.000 0.437 242 C N 1.300 120.675 119.300 0.126 0.000 3.241 242 C HA 0.892 5.327 4.460 -0.041 0.000 0.312 242 C C -2.989 171.831 174.990 -0.283 0.000 1.350 242 C CA -1.862 57.153 59.018 -0.005 0.000 1.415 242 C CB 1.534 29.303 27.740 0.048 0.000 1.770 242 C HN 0.717 nan 8.230 nan 0.000 0.466 243 P HA 0.180 nan 4.420 nan 0.000 0.272 243 P C 0.909 177.940 177.300 -0.448 0.000 1.240 243 P CA -0.016 62.642 63.100 -0.738 0.000 0.791 243 P CB 0.490 31.705 31.700 -0.809 0.000 0.978 244 N N 0.858 119.318 118.700 -0.400 0.000 2.192 244 N HA -0.199 4.516 4.740 -0.041 0.000 0.188 244 N C 1.529 176.758 175.510 -0.469 0.000 1.013 244 N CA 1.071 53.864 53.050 -0.429 0.000 0.863 244 N CB -0.241 37.956 38.487 -0.482 0.000 0.990 244 N HN 0.188 nan 8.380 nan 0.000 0.430 245 L N 0.603 121.484 121.223 -0.569 0.000 2.021 245 L HA -0.222 4.093 4.340 -0.041 0.000 0.215 245 L C 1.396 177.940 176.870 -0.543 0.000 1.074 245 L CA 1.860 56.307 54.840 -0.654 0.000 0.760 245 L CB -0.631 40.833 42.059 -0.991 0.000 0.889 245 L HN 0.302 nan 8.230 nan 0.000 0.433 246 Y N -1.875 118.330 120.300 -0.159 0.000 2.462 246 Y HA 0.345 4.871 4.550 -0.040 0.000 0.261 246 Y C 2.189 178.014 175.900 -0.124 0.000 1.146 246 Y CA 0.083 58.107 58.100 -0.127 0.000 1.283 246 Y CB -1.212 37.172 38.460 -0.126 0.000 1.090 246 Y HN 0.076 nan 8.280 nan 0.000 0.526 247 G N 0.745 109.504 108.800 -0.069 0.000 2.491 247 G HA2 -0.300 3.636 3.960 -0.041 0.000 0.218 247 G HA3 -0.300 3.636 3.960 -0.041 0.000 0.218 247 G C 1.408 176.277 174.900 -0.052 0.000 1.180 247 G CA 1.516 46.570 45.100 -0.077 0.000 0.774 247 G HN 0.242 nan 8.290 nan 0.000 0.562 248 D N 0.639 121.010 120.400 -0.048 0.000 2.127 248 D HA -0.133 4.482 4.640 -0.041 0.000 0.190 248 D C 2.613 178.907 176.300 -0.011 0.000 1.000 248 D CA 1.003 54.998 54.000 -0.009 0.000 0.839 248 D CB -0.314 40.498 40.800 0.021 0.000 0.955 248 D HN 0.382 nan 8.370 nan 0.000 0.446 249 I N 0.525 121.093 120.570 -0.003 0.000 2.127 249 I HA -0.259 3.886 4.170 -0.041 0.000 0.241 249 I C 2.589 178.692 176.117 -0.025 0.000 1.075 249 I CA 0.725 62.023 61.300 -0.005 0.000 1.334 249 I CB -0.240 37.769 38.000 0.015 0.000 1.040 249 I HN 0.017 nan 8.210 nan 0.000 0.405 250 L N 0.418 121.626 121.223 -0.025 0.000 2.017 250 L HA -0.201 4.115 4.340 -0.041 0.000 0.208 250 L C 2.887 179.718 176.870 -0.065 0.000 1.073 250 L CA 1.871 56.677 54.840 -0.057 0.000 0.745 250 L CB -0.798 41.226 42.059 -0.058 0.000 0.894 250 L HN 0.399 nan 8.230 nan 0.000 0.432 251 S N -0.934 114.734 115.700 -0.053 0.000 2.382 251 S HA -0.207 4.239 4.470 -0.041 0.000 0.228 251 S C 1.469 176.041 174.600 -0.047 0.000 1.027 251 S CA 1.537 59.706 58.200 -0.053 0.000 0.991 251 S CB -0.439 62.730 63.200 -0.051 0.000 0.823 251 S HN 0.351 nan 8.310 nan 0.000 0.469 252 D N 1.208 121.585 120.400 -0.039 0.000 2.224 252 D HA 0.116 4.731 4.640 -0.041 0.000 0.205 252 D C 1.783 178.055 176.300 -0.046 0.000 0.965 252 D CA 0.507 54.488 54.000 -0.033 0.000 0.852 252 D CB -0.255 40.533 40.800 -0.021 0.000 0.947 252 D HN 0.408 nan 8.370 nan 0.000 0.494 253 L N 0.315 121.501 121.223 -0.062 0.000 2.109 253 L HA -0.116 4.200 4.340 -0.041 0.000 0.207 253 L C 1.594 178.393 176.870 -0.118 0.000 1.086 253 L CA 1.081 55.868 54.840 -0.088 0.000 0.760 253 L CB -0.079 41.922 42.059 -0.096 0.000 0.910 253 L HN -0.064 nan 8.230 nan 0.000 0.437 254 N N -0.250 118.386 118.700 -0.106 0.000 2.120 254 N HA -0.163 4.553 4.740 -0.041 0.000 0.188 254 N C 1.894 177.355 175.510 -0.082 0.000 1.024 254 N CA 1.699 54.685 53.050 -0.108 0.000 0.852 254 N CB -0.388 38.046 38.487 -0.087 0.000 1.003 254 N HN 0.279 nan 8.380 nan 0.000 0.424 255 S N -0.283 115.385 115.700 -0.053 0.000 2.447 255 S HA 0.002 4.448 4.470 -0.041 0.000 0.233 255 S C 1.940 176.525 174.600 -0.025 0.000 1.006 255 S CA 0.908 59.094 58.200 -0.024 0.000 0.957 255 S CB -0.382 62.814 63.200 -0.007 0.000 0.773 255 S HN 0.541 nan 8.310 nan 0.000 0.507 256 G N 1.330 110.098 108.800 -0.053 0.000 2.421 256 G HA2 -0.024 3.912 3.960 -0.041 0.000 0.217 256 G HA3 -0.024 3.912 3.960 -0.041 0.000 0.217 256 G C 1.278 176.118 174.900 -0.100 0.000 1.143 256 G CA 0.241 45.310 45.100 -0.052 0.000 0.784 256 G HN 0.415 nan 8.290 nan 0.000 0.541 257 L N 1.334 122.433 121.223 -0.207 0.000 2.044 257 L HA -0.053 4.263 4.340 -0.041 0.000 0.205 257 L C 3.307 180.121 176.870 -0.092 0.000 1.075 257 L CA 1.523 56.142 54.840 -0.370 0.000 0.747 257 L CB -0.397 41.412 42.059 -0.417 0.000 0.903 257 L HN 0.412 nan 8.230 nan 0.000 0.435 258 S N -0.592 115.085 115.700 -0.039 0.000 2.406 258 S HA 0.003 4.449 4.470 -0.041 0.000 0.228 258 S C 1.622 176.254 174.600 0.054 0.000 1.020 258 S CA 0.798 59.013 58.200 0.025 0.000 0.965 258 S CB 0.161 63.378 63.200 0.028 0.000 0.798 258 S HN 0.361 nan 8.310 nan 0.000 0.488 259 A N -0.469 122.382 122.820 0.052 0.000 2.150 259 A HA 0.660 4.955 4.320 -0.041 0.000 0.191 259 A C 1.554 179.179 177.584 0.069 0.000 1.591 259 A CA 0.543 52.626 52.037 0.077 0.000 1.142 259 A CB -0.263 18.799 19.000 0.102 0.000 1.326 259 A HN 1.557 nan 8.150 nan 0.000 0.470 260 G N -0.404 108.429 108.800 0.055 0.000 2.141 260 G HA2 0.085 4.020 3.960 -0.041 0.000 0.231 260 G HA3 0.085 4.020 3.960 -0.041 0.000 0.231 260 G C 0.274 175.201 174.900 0.045 0.000 0.984 260 G CA 0.885 46.018 45.100 0.054 0.000 0.660 260 G HN 2.263 nan 8.290 nan 0.000 0.525 261 S N -2.147 113.579 115.700 0.044 0.000 2.663 261 S HA 0.570 5.016 4.470 -0.041 0.000 0.264 261 S C 0.157 174.783 174.600 0.044 0.000 1.112 261 S CA -0.315 57.909 58.200 0.040 0.000 0.823 261 S CB 0.277 63.502 63.200 0.042 0.000 1.111 261 S HN 0.640 nan 8.310 nan 0.000 0.476 262 L N 1.482 122.734 121.223 0.049 0.000 2.599 262 L HA 0.281 4.596 4.340 -0.041 0.000 0.230 262 L C 2.397 179.332 176.870 0.108 0.000 1.141 262 L CA 1.553 56.431 54.840 0.063 0.000 0.877 262 L CB -2.081 40.012 42.059 0.057 0.000 1.009 262 L HN 1.036 nan 8.230 nan 0.000 0.447 263 G N 0.412 109.265 108.800 0.087 0.000 2.450 263 G HA2 -0.188 3.747 3.960 -0.041 0.000 0.220 263 G HA3 -0.188 3.747 3.960 -0.041 0.000 0.220 263 G C 1.332 176.292 174.900 0.100 0.000 1.130 263 G CA 0.413 45.553 45.100 0.068 0.000 0.760 263 G HN 0.445 nan 8.290 nan 0.000 0.557 264 L N 0.907 122.189 121.223 0.097 0.000 3.066 264 L HA 0.271 4.587 4.340 -0.041 0.000 0.265 264 L C -0.191 176.734 176.870 0.092 0.000 1.232 264 L CA -0.271 54.625 54.840 0.093 0.000 1.031 264 L CB 0.607 42.727 42.059 0.101 0.000 1.379 264 L HN -0.099 nan 8.230 nan 0.000 0.563 265 T N 2.086 116.693 114.554 0.088 0.000 2.758 265 T HA 0.414 4.740 4.350 -0.041 0.000 0.285 265 T C -2.485 172.230 174.700 0.026 0.000 0.981 265 T CA -1.311 60.820 62.100 0.052 0.000 0.965 265 T CB 1.736 70.623 68.868 0.031 0.000 0.927 265 T HN -0.101 nan 8.240 nan 0.000 0.448 266 P HA 0.528 nan 4.420 nan 0.000 0.282 266 P C -0.929 176.368 177.300 -0.004 0.000 1.259 266 P CA -0.667 62.446 63.100 0.023 0.000 0.826 266 P CB 1.018 32.757 31.700 0.065 0.000 1.064 267 S N -0.141 115.545 115.700 -0.024 0.000 2.550 267 S HA 0.834 5.280 4.470 -0.041 0.000 0.270 267 S C -1.614 172.906 174.600 -0.133 0.000 1.145 267 S CA -0.859 57.294 58.200 -0.080 0.000 0.852 267 S CB 1.414 64.549 63.200 -0.110 0.000 1.119 267 S HN 0.558 nan 8.310 nan 0.000 0.465 268 A N 2.149 124.821 122.820 -0.247 0.000 2.371 268 A HA 0.769 5.064 4.320 -0.041 0.000 0.311 268 A C -0.876 176.368 177.584 -0.567 0.000 1.068 268 A CA -0.869 50.846 52.037 -0.537 0.000 0.744 268 A CB 1.042 19.757 19.000 -0.475 0.000 1.239 268 A HN 0.794 nan 8.150 nan 0.000 0.435 269 N N 2.147 120.433 118.700 -0.690 0.000 2.564 269 N HA 0.363 5.079 4.740 -0.041 0.000 0.248 269 N C -1.414 173.708 175.510 -0.647 0.000 0.986 269 N CA -0.177 52.543 53.050 -0.550 0.000 0.921 269 N CB 1.348 39.612 38.487 -0.372 0.000 1.136 269 N HN 0.476 nan 8.380 nan 0.000 0.509 270 I N 1.425 121.539 120.570 -0.760 0.000 2.331 270 I HA 0.342 4.487 4.170 -0.041 0.000 0.292 270 I C 1.164 176.740 176.117 -0.901 0.000 0.998 270 I CA -0.271 60.537 61.300 -0.820 0.000 1.267 270 I CB 1.346 38.739 38.000 -1.012 0.000 1.386 270 I HN 0.351 nan 8.210 nan 0.000 0.476 271 G N 3.435 111.955 108.800 -0.467 0.000 2.735 271 G HA2 0.251 4.186 3.960 -0.041 0.000 0.301 271 G HA3 0.251 4.186 3.960 -0.041 0.000 0.301 271 G C 0.722 175.683 174.900 0.102 0.000 1.279 271 G CA -0.255 44.732 45.100 -0.189 0.000 1.019 271 G HN 0.605 nan 8.290 nan 0.000 0.497 272 H N -0.355 118.930 119.070 0.358 0.000 2.387 272 H HA -0.115 4.417 4.556 -0.041 0.000 0.299 272 H C 2.013 177.482 175.328 0.236 0.000 1.099 272 H CA 2.024 58.266 56.048 0.324 0.000 1.315 272 H CB 0.439 30.337 29.762 0.227 0.000 1.380 272 H HN 0.651 nan 8.280 nan 0.000 0.513 273 K N -0.503 120.085 120.400 0.314 0.000 2.494 273 K HA 0.167 4.462 4.320 -0.041 0.000 0.201 273 K C 0.575 177.316 176.600 0.234 0.000 1.338 273 K CA -0.143 56.296 56.287 0.253 0.000 0.935 273 K CB 0.420 33.044 32.500 0.207 0.000 1.514 273 K HN -0.139 nan 8.250 nan 0.000 0.490 274 I N 2.200 122.876 120.570 0.177 0.000 2.823 274 I HA 0.129 4.275 4.170 -0.041 0.000 0.290 274 I C -0.394 175.738 176.117 0.024 0.000 1.091 274 I CA 0.023 61.381 61.300 0.097 0.000 1.365 274 I CB 1.600 39.600 38.000 0.000 0.000 1.427 274 I HN 0.135 nan 8.210 nan 0.000 0.583 275 S N 4.517 120.205 115.700 -0.021 0.000 2.649 275 S HA 0.597 5.043 4.470 -0.041 0.000 0.274 275 S C -0.737 173.735 174.600 -0.214 0.000 1.176 275 S CA -0.540 57.532 58.200 -0.213 0.000 0.988 275 S CB 0.971 63.995 63.200 -0.293 0.000 1.071 275 S HN 0.315 nan 8.310 nan 0.000 0.478 276 I N 3.141 123.458 120.570 -0.422 0.000 2.441 276 I HA 0.554 4.700 4.170 -0.041 0.000 0.295 276 I C -1.222 174.599 176.117 -0.493 0.000 0.994 276 I CA -0.643 60.490 61.300 -0.279 0.000 1.144 276 I CB 1.383 39.247 38.000 -0.226 0.000 1.314 276 I HN 0.499 nan 8.210 nan 0.000 0.445 277 F N 3.837 123.670 119.950 -0.195 0.000 2.520 277 F HA 0.498 5.001 4.527 -0.041 0.000 0.322 277 F C -0.050 175.636 175.800 -0.190 0.000 1.103 277 F CA -0.541 57.352 58.000 -0.178 0.000 0.926 277 F CB 1.871 40.780 39.000 -0.153 0.000 1.154 277 F HN 0.461 nan 8.300 nan 0.000 0.453 278 E N 1.392 121.571 120.200 -0.036 0.000 2.390 278 E HA 0.779 5.104 4.350 -0.041 0.000 0.280 278 E C -1.679 174.847 176.600 -0.123 0.000 0.992 278 E CA -1.457 54.879 56.400 -0.105 0.000 0.790 278 E CB 1.754 31.372 29.700 -0.136 0.000 1.248 278 E HN 0.607 nan 8.360 nan 0.000 0.447 279 A N 0.816 123.521 122.820 -0.192 0.000 2.332 279 A HA 0.452 4.748 4.320 -0.041 0.000 0.258 279 A C 0.885 178.263 177.584 -0.344 0.000 1.087 279 A CA -0.068 51.796 52.037 -0.289 0.000 0.802 279 A CB 0.707 19.407 19.000 -0.500 0.000 1.042 279 A HN 1.009 nan 8.150 nan 0.000 0.489 280 V N -1.069 118.669 119.914 -0.294 0.000 3.528 280 V HA 0.212 4.308 4.120 -0.041 0.000 0.294 280 V C 0.625 176.631 176.094 -0.147 0.000 1.404 280 V CA 0.701 62.888 62.300 -0.187 0.000 1.065 280 V CB -2.068 29.699 31.823 -0.093 0.000 0.904 280 V HN 0.963 nan 8.190 nan 0.000 0.435 281 H N 0.534 119.589 119.070 -0.024 0.000 2.639 281 H HA 0.733 5.264 4.556 -0.041 0.000 0.373 281 H C 0.840 176.153 175.328 -0.024 0.000 1.372 281 H CA 0.027 56.061 56.048 -0.022 0.000 1.448 281 H CB -0.124 29.624 29.762 -0.023 0.000 1.544 281 H HN 0.264 nan 8.280 nan 0.000 0.615 282 G N -0.950 107.976 108.800 0.210 0.000 2.543 282 G HA2 0.248 4.184 3.960 -0.041 0.000 0.290 282 G HA3 0.248 4.184 3.960 -0.041 0.000 0.290 282 G C 0.501 175.488 174.900 0.145 0.000 1.310 282 G CA -0.322 44.849 45.100 0.117 0.000 1.025 282 G HN 0.646 nan 8.290 nan 0.000 0.502 283 S N 0.035 115.775 115.700 0.067 0.000 2.387 283 S HA 0.191 4.637 4.470 -0.041 0.000 0.226 283 S C 1.672 176.290 174.600 0.030 0.000 1.026 283 S CA 1.003 59.233 58.200 0.049 0.000 0.972 283 S CB -0.337 62.877 63.200 0.023 0.000 0.814 283 S HN 1.980 nan 8.310 nan 0.000 0.477 284 A N 1.780 124.610 122.820 0.017 0.000 2.251 284 A HA -0.113 4.183 4.320 -0.041 0.000 0.283 284 A C -1.200 176.377 177.584 -0.012 0.000 1.415 284 A CA 0.537 52.570 52.037 -0.006 0.000 0.742 284 A CB -1.626 17.355 19.000 -0.031 0.000 1.151 284 A HN 0.402 nan 8.150 nan 0.000 0.354 285 P HA -0.065 nan 4.420 nan 0.000 0.219 285 P C 0.706 177.999 177.300 -0.012 0.000 1.150 285 P CA 1.562 64.657 63.100 -0.008 0.000 0.814 285 P CB -0.117 31.580 31.700 -0.005 0.000 0.787 286 D N -1.442 118.950 120.400 -0.013 0.000 2.378 286 D HA -0.063 4.552 4.640 -0.041 0.000 0.227 286 D C 1.122 177.411 176.300 -0.019 0.000 1.012 286 D CA 0.408 54.400 54.000 -0.014 0.000 0.905 286 D CB -0.593 40.199 40.800 -0.012 0.000 0.895 286 D HN 0.147 nan 8.370 nan 0.000 0.532 287 I N -0.336 120.219 120.570 -0.024 0.000 4.050 287 I HA 0.355 4.501 4.170 -0.041 0.000 0.327 287 I C -0.032 176.066 176.117 -0.031 0.000 1.473 287 I CA -0.808 60.473 61.300 -0.031 0.000 1.124 287 I CB -0.034 37.940 38.000 -0.042 0.000 1.129 287 I HN -0.003 nan 8.210 nan 0.000 0.428 288 A N -0.220 122.585 122.820 -0.025 0.000 2.371 288 A HA 0.571 4.867 4.320 -0.041 0.000 0.257 288 A C 1.616 179.188 177.584 -0.021 0.000 1.089 288 A CA 0.449 52.472 52.037 -0.023 0.000 0.794 288 A CB -0.234 18.756 19.000 -0.017 0.000 1.029 288 A HN 0.997 nan 8.150 nan 0.000 0.488 289 G N 0.492 109.279 108.800 -0.022 0.000 2.507 289 G HA2 -0.366 3.569 3.960 -0.041 0.000 0.240 289 G HA3 -0.366 3.569 3.960 -0.041 0.000 0.240 289 G C 0.868 175.757 174.900 -0.018 0.000 1.119 289 G CA 0.856 45.945 45.100 -0.019 0.000 0.664 289 G HN 0.840 nan 8.290 nan 0.000 0.516 290 Q N 0.373 120.161 119.800 -0.020 0.000 2.541 290 Q HA 0.255 4.571 4.340 -0.041 0.000 0.215 290 Q C 1.018 177.006 176.000 -0.020 0.000 0.977 290 Q CA 0.700 56.492 55.803 -0.019 0.000 0.934 290 Q CB 0.015 28.741 28.738 -0.019 0.000 0.988 290 Q HN 0.654 nan 8.270 nan 0.000 0.521 291 D N -0.113 120.273 120.400 -0.024 0.000 2.870 291 D HA -0.175 4.441 4.640 -0.041 0.000 0.228 291 D C 0.061 176.342 176.300 -0.032 0.000 1.147 291 D CA 0.956 54.942 54.000 -0.024 0.000 0.757 291 D CB -0.407 40.386 40.800 -0.012 0.000 1.091 291 D HN 0.282 nan 8.370 nan 0.000 0.429 292 K N -0.793 119.580 120.400 -0.044 0.000 2.358 292 K HA 0.410 4.706 4.320 -0.041 0.000 0.197 292 K C 0.904 177.447 176.600 -0.093 0.000 1.025 292 K CA 0.298 56.550 56.287 -0.058 0.000 1.104 292 K CB 0.787 33.257 32.500 -0.049 0.000 0.855 292 K HN 0.258 nan 8.250 nan 0.000 0.531 293 A N 2.160 124.920 122.820 -0.099 0.000 2.448 293 A HA 0.032 4.328 4.320 -0.041 0.000 0.239 293 A C 0.004 177.468 177.584 -0.200 0.000 1.080 293 A CA 0.036 51.989 52.037 -0.140 0.000 0.779 293 A CB 0.081 19.015 19.000 -0.109 0.000 1.026 293 A HN 0.192 nan 8.150 nan 0.000 0.499 294 N N 0.888 119.434 118.700 -0.256 0.000 2.518 294 N HA 0.416 5.132 4.740 -0.041 0.000 0.254 294 N C -2.455 172.891 175.510 -0.272 0.000 0.979 294 N CA -2.157 50.688 53.050 -0.341 0.000 0.930 294 N CB 1.550 39.838 38.487 -0.330 0.000 1.152 294 N HN 0.170 nan 8.380 nan 0.000 0.505 295 P HA 0.112 nan 4.420 nan 0.000 0.245 295 P C 0.805 178.081 177.300 -0.039 0.000 1.212 295 P CA 0.383 63.424 63.100 -0.098 0.000 0.774 295 P CB 0.367 32.036 31.700 -0.051 0.000 0.999 296 T N -0.211 114.278 114.554 -0.108 0.000 2.720 296 T HA -0.175 4.150 4.350 -0.041 0.000 0.268 296 T C 1.909 176.649 174.700 0.066 0.000 1.037 296 T CA 1.777 63.884 62.100 0.011 0.000 1.144 296 T CB -0.744 68.117 68.868 -0.013 0.000 0.864 296 T HN 0.104 nan 8.240 nan 0.000 0.444 297 A N 1.444 124.312 122.820 0.080 0.000 1.851 297 A HA -0.041 4.254 4.320 -0.041 0.000 0.216 297 A C 2.258 179.886 177.584 0.073 0.000 1.195 297 A CA 1.427 53.533 52.037 0.114 0.000 0.622 297 A CB -0.965 18.179 19.000 0.240 0.000 0.831 297 A HN 0.383 nan 8.150 nan 0.000 0.444 298 L N -0.929 120.340 121.223 0.077 0.000 2.083 298 L HA -0.102 4.214 4.340 -0.041 0.000 0.209 298 L C 2.181 179.060 176.870 0.016 0.000 1.083 298 L CA 1.448 56.296 54.840 0.013 0.000 0.752 298 L CB -0.702 41.361 42.059 0.008 0.000 0.899 298 L HN 0.269 nan 8.230 nan 0.000 0.433 299 L N -0.819 120.439 121.223 0.059 0.000 2.012 299 L HA -0.229 4.087 4.340 -0.041 0.000 0.210 299 L C 2.450 179.390 176.870 0.116 0.000 1.073 299 L CA 1.814 56.717 54.840 0.104 0.000 0.748 299 L CB -1.068 41.082 42.059 0.152 0.000 0.891 299 L HN 0.258 nan 8.230 nan 0.000 0.431 300 L N -1.609 119.675 121.223 0.103 0.000 2.201 300 L HA -0.153 4.163 4.340 -0.041 0.000 0.212 300 L C 2.310 179.237 176.870 0.095 0.000 1.105 300 L CA 0.684 55.587 54.840 0.104 0.000 0.775 300 L CB -0.404 41.715 42.059 0.099 0.000 0.913 300 L HN 0.195 nan 8.230 nan 0.000 0.440 301 S N -0.902 114.842 115.700 0.074 0.000 2.428 301 S HA -0.107 4.339 4.470 -0.041 0.000 0.230 301 S C 2.166 176.781 174.600 0.027 0.000 1.014 301 S CA 1.122 59.376 58.200 0.090 0.000 0.957 301 S CB -0.004 63.234 63.200 0.063 0.000 0.784 301 S HN 0.397 nan 8.310 nan 0.000 0.499 302 S N 1.754 117.468 115.700 0.022 0.000 2.356 302 S HA -0.076 4.370 4.470 -0.041 0.000 0.223 302 S C 2.079 176.744 174.600 0.108 0.000 1.032 302 S CA 1.161 59.398 58.200 0.061 0.000 1.005 302 S CB -0.581 62.727 63.200 0.179 0.000 0.867 302 S HN 0.358 nan 8.310 nan 0.000 0.449 303 V N 2.667 122.655 119.914 0.123 0.000 2.282 303 V HA -0.261 3.834 4.120 -0.041 0.000 0.249 303 V C 2.337 178.452 176.094 0.035 0.000 1.057 303 V CA 1.987 64.341 62.300 0.091 0.000 1.032 303 V CB -0.823 31.059 31.823 0.099 0.000 0.645 303 V HN 0.478 nan 8.190 nan 0.000 0.447 304 M N -1.253 118.374 119.600 0.046 0.000 2.159 304 M HA -0.239 4.216 4.480 -0.041 0.000 0.263 304 M C 2.289 178.488 176.300 -0.169 0.000 1.063 304 M CA 2.105 57.461 55.300 0.093 0.000 1.110 304 M CB -0.434 32.338 32.600 0.287 0.000 1.374 304 M HN 0.371 nan 8.290 nan 0.000 0.411 305 M N 0.406 119.626 119.600 -0.634 0.000 2.077 305 M HA -0.201 4.255 4.480 -0.041 0.000 0.261 305 M C 1.922 177.951 176.300 -0.452 0.000 1.070 305 M CA 1.563 56.158 55.300 -1.175 0.000 1.125 305 M CB -0.010 31.970 32.600 -1.034 0.000 1.339 305 M HN 0.162 nan 8.290 nan 0.000 0.409 306 L N 1.499 122.600 121.223 -0.204 0.000 1.971 306 L HA -0.300 4.016 4.340 -0.041 0.000 0.215 306 L C 2.180 178.991 176.870 -0.099 0.000 1.072 306 L CA 1.913 56.681 54.840 -0.120 0.000 0.758 306 L CB -1.892 40.144 42.059 -0.039 0.000 0.889 306 L HN 0.402 nan 8.230 nan 0.000 0.433 307 N N -1.306 117.374 118.700 -0.033 0.000 2.258 307 N HA -0.249 4.466 4.740 -0.041 0.000 0.187 307 N C 1.870 177.418 175.510 0.064 0.000 1.012 307 N CA 1.172 54.235 53.050 0.021 0.000 0.870 307 N CB -0.373 38.149 38.487 0.059 0.000 0.977 307 N HN 0.592 nan 8.380 nan 0.000 0.434 308 H N -0.327 118.713 119.070 -0.050 0.000 2.512 308 H HA 0.154 4.685 4.556 -0.041 0.000 0.279 308 H C 1.562 176.859 175.328 -0.051 0.000 0.999 308 H CA 0.478 56.542 56.048 0.027 0.000 1.283 308 H CB 0.337 30.179 29.762 0.134 0.000 1.421 308 H HN 0.173 nan 8.280 nan 0.000 0.554 309 M N -1.069 118.363 119.600 -0.280 0.000 2.501 309 M HA 0.110 4.565 4.480 -0.041 0.000 0.261 309 M C 1.550 177.780 176.300 -0.116 0.000 1.129 309 M CA 0.907 55.985 55.300 -0.370 0.000 1.126 309 M CB 1.110 33.349 32.600 -0.601 0.000 1.359 309 M HN 0.492 nan 8.290 nan 0.000 0.471 310 G N 0.596 109.347 108.800 -0.082 0.000 2.231 310 G HA2 -0.189 3.747 3.960 -0.041 0.000 0.206 310 G HA3 -0.189 3.747 3.960 -0.041 0.000 0.206 310 G C 0.293 175.187 174.900 -0.010 0.000 0.996 310 G CA -0.504 44.582 45.100 -0.023 0.000 0.645 310 G HN 0.348 nan 8.290 nan 0.000 0.498 311 L N 2.958 124.160 121.223 -0.034 0.000 2.697 311 L HA 0.181 4.496 4.340 -0.041 0.000 0.239 311 L C 2.077 178.973 176.870 0.042 0.000 1.430 311 L CA 0.436 55.301 54.840 0.042 0.000 1.193 311 L CB -0.863 41.205 42.059 0.014 0.000 1.516 311 L HN 0.178 nan 8.230 nan 0.000 0.439 312 T N -1.273 113.290 114.554 0.015 0.000 2.759 312 T HA -0.166 4.160 4.350 -0.041 0.000 0.269 312 T C 1.765 176.451 174.700 -0.023 0.000 1.042 312 T CA 1.429 63.528 62.100 -0.002 0.000 1.140 312 T CB -0.110 68.754 68.868 -0.007 0.000 0.864 312 T HN 0.498 nan 8.240 nan 0.000 0.455 313 N N 1.002 119.667 118.700 -0.058 0.000 2.084 313 N HA -0.103 4.613 4.740 -0.041 0.000 0.190 313 N C 1.780 177.173 175.510 -0.195 0.000 1.030 313 N CA 1.168 54.128 53.050 -0.151 0.000 0.849 313 N CB -0.501 37.842 38.487 -0.240 0.000 1.012 313 N HN 0.557 nan 8.380 nan 0.000 0.423 314 H N 0.752 119.778 119.070 -0.075 0.000 2.423 314 H HA 0.104 4.636 4.556 -0.040 0.000 0.297 314 H C 1.972 177.233 175.328 -0.111 0.000 1.075 314 H CA 1.076 57.053 56.048 -0.118 0.000 1.342 314 H CB -0.088 29.563 29.762 -0.184 0.000 1.395 314 H HN 0.211 nan 8.280 nan 0.000 0.530 315 A N 1.647 124.485 122.820 0.030 0.000 1.851 315 A HA -0.191 4.105 4.320 -0.041 0.000 0.216 315 A C 2.106 179.702 177.584 0.019 0.000 1.195 315 A CA 2.000 54.047 52.037 0.018 0.000 0.622 315 A CB -0.369 18.641 19.000 0.016 0.000 0.831 315 A HN 0.312 nan 8.150 nan 0.000 0.444 316 D N -0.969 119.432 120.400 0.002 0.000 2.144 316 D HA -0.168 4.448 4.640 -0.041 0.000 0.200 316 D C 2.066 178.366 176.300 -0.001 0.000 0.978 316 D CA 1.427 55.428 54.000 0.002 0.000 0.833 316 D CB -0.435 40.358 40.800 -0.011 0.000 0.961 316 D HN 0.695 nan 8.370 nan 0.000 0.470 317 Q N 0.544 120.331 119.800 -0.022 0.000 2.014 317 Q HA -0.159 4.157 4.340 -0.041 0.000 0.207 317 Q C 2.209 178.215 176.000 0.010 0.000 0.993 317 Q CA 1.309 57.100 55.803 -0.020 0.000 0.850 317 Q CB -0.100 28.610 28.738 -0.046 0.000 0.916 317 Q HN 0.302 nan 8.270 nan 0.000 0.417 318 I N 0.216 120.800 120.570 0.023 0.000 3.291 318 I HA -0.145 4.000 4.170 -0.041 0.000 0.279 318 I C 2.286 178.452 176.117 0.082 0.000 1.294 318 I CA 0.579 61.914 61.300 0.059 0.000 1.428 318 I CB -0.206 37.839 38.000 0.074 0.000 1.070 318 I HN 0.404 nan 8.210 nan 0.000 0.478 319 Q N 0.991 120.828 119.800 0.062 0.000 2.619 319 Q HA -0.076 4.239 4.340 -0.041 0.000 0.230 319 Q C 1.865 177.897 176.000 0.054 0.000 0.871 319 Q CA 0.261 56.106 55.803 0.071 0.000 0.934 319 Q CB 0.037 28.817 28.738 0.070 0.000 1.183 319 Q HN 0.278 nan 8.270 nan 0.000 0.631 320 N N 1.180 119.902 118.700 0.037 0.000 2.007 320 N HA -0.148 4.568 4.740 -0.041 0.000 0.197 320 N C 1.236 176.760 175.510 0.024 0.000 1.050 320 N CA 2.287 55.354 53.050 0.028 0.000 0.856 320 N CB -0.478 38.017 38.487 0.014 0.000 1.050 320 N HN 0.363 nan 8.380 nan 0.000 0.423 321 A N 0.484 123.313 122.820 0.015 0.000 3.534 321 A HA 0.409 4.704 4.320 -0.041 0.000 0.160 321 A C 1.431 179.021 177.584 0.010 0.000 1.460 321 A CA 1.539 53.581 52.037 0.008 0.000 0.851 321 A CB -1.382 17.618 19.000 -0.001 0.000 1.068 321 A HN 1.091 nan 8.150 nan 0.000 0.487 322 V N -2.079 117.835 119.914 0.000 0.000 0.694 322 V HA -0.424 3.671 4.120 -0.041 0.000 0.092 322 V C 1.481 177.564 176.094 -0.017 0.000 0.770 322 V CA 2.729 65.027 62.300 -0.003 0.000 3.095 322 V CB -2.107 29.739 31.823 0.040 0.000 0.187 322 V HN 1.567 nan 8.190 nan 0.000 0.062 323 L N -1.826 119.408 121.223 0.018 0.000 2.137 323 L HA -0.097 4.219 4.340 -0.041 0.000 0.213 323 L C 2.562 179.481 176.870 0.082 0.000 1.085 323 L CA 2.504 57.379 54.840 0.058 0.000 0.760 323 L CB -1.367 40.832 42.059 0.235 0.000 0.893 323 L HN 0.749 nan 8.230 nan 0.000 0.434 324 S N -0.491 115.255 115.700 0.077 0.000 2.353 324 S HA -0.228 4.218 4.470 -0.041 0.000 0.222 324 S C 2.104 176.736 174.600 0.053 0.000 1.035 324 S CA 2.154 60.400 58.200 0.077 0.000 1.025 324 S CB -0.436 62.806 63.200 0.071 0.000 0.902 324 S HN 0.653 nan 8.310 nan 0.000 0.440 325 T N 1.495 116.064 114.554 0.024 0.000 2.942 325 T HA 0.029 4.354 4.350 -0.041 0.000 0.265 325 T C 1.777 176.463 174.700 -0.022 0.000 1.062 325 T CA 1.012 63.117 62.100 0.008 0.000 1.139 325 T CB -0.365 68.503 68.868 0.001 0.000 0.883 325 T HN 0.444 nan 8.240 nan 0.000 0.468 326 I N 0.751 121.280 120.570 -0.068 0.000 2.830 326 I HA 0.287 4.433 4.170 -0.041 0.000 0.263 326 I C 2.073 178.124 176.117 -0.110 0.000 1.230 326 I CA 1.239 62.451 61.300 -0.147 0.000 1.480 326 I CB -0.516 37.290 38.000 -0.323 0.000 1.095 326 I HN 0.119 nan 8.210 nan 0.000 0.455 327 A N 0.031 122.838 122.820 -0.021 0.000 2.239 327 A HA 0.166 4.461 4.320 -0.041 0.000 0.209 327 A C 1.421 178.999 177.584 -0.010 0.000 1.171 327 A CA 0.487 52.533 52.037 0.014 0.000 0.768 327 A CB -0.712 18.318 19.000 0.050 0.000 0.790 327 A HN 0.429 nan 8.150 nan 0.000 0.478 328 S N 0.174 115.876 115.700 0.004 0.000 2.422 328 S HA 0.538 4.984 4.470 -0.041 0.000 0.308 328 S C 0.014 174.616 174.600 0.005 0.000 1.097 328 S CA 0.410 58.624 58.200 0.024 0.000 1.099 328 S CB 0.205 63.427 63.200 0.036 0.000 0.976 328 S HN 1.689 nan 8.310 nan 0.000 0.471 329 G N 6.709 115.518 108.800 0.015 0.000 3.353 329 G HA2 -0.052 3.884 3.960 -0.041 0.000 0.682 329 G HA3 -0.052 3.884 3.960 -0.041 0.000 0.682 329 G C -2.429 172.472 174.900 0.003 0.000 1.192 329 G CA -0.854 44.251 45.100 0.008 0.000 1.111 329 G HN 0.521 nan 8.290 nan 0.000 0.493 330 P HA -0.106 nan 4.420 nan 0.000 0.220 330 P C 1.799 179.105 177.300 0.010 0.000 1.144 330 P CA 1.582 64.690 63.100 0.013 0.000 0.800 330 P CB 0.279 31.997 31.700 0.030 0.000 0.772 331 E N -1.327 118.878 120.200 0.009 0.000 2.478 331 E HA -0.072 4.253 4.350 -0.041 0.000 0.198 331 E C 0.606 177.215 176.600 0.016 0.000 1.046 331 E CA 0.709 57.115 56.400 0.010 0.000 0.870 331 E CB -0.517 29.186 29.700 0.006 0.000 0.818 331 E HN 0.282 nan 8.360 nan 0.000 0.527 332 N N 0.765 119.474 118.700 0.014 0.000 2.725 332 N HA 0.176 4.892 4.740 -0.041 0.000 0.285 332 N C 0.529 176.098 175.510 0.099 0.000 1.353 332 N CA -0.245 52.834 53.050 0.048 0.000 0.805 332 N CB 0.107 38.581 38.487 -0.022 0.000 1.114 332 N HN -0.060 nan 8.380 nan 0.000 0.441 333 R N -0.881 119.722 120.500 0.172 0.000 3.860 333 R HA -0.165 4.151 4.340 -0.041 0.000 0.460 333 R C -0.470 175.859 176.300 0.049 0.000 0.241 333 R CA 1.158 57.304 56.100 0.076 0.000 1.452 333 R CB -2.150 28.088 30.300 -0.104 0.000 1.021 333 R HN 0.706 nan 8.270 nan 0.000 0.555 334 T N -2.425 112.088 114.554 -0.069 0.000 2.693 334 T HA 0.396 4.722 4.350 -0.041 0.000 0.304 334 T C 1.038 175.698 174.700 -0.066 0.000 1.471 334 T CA -0.233 61.818 62.100 -0.081 0.000 0.993 334 T CB 1.372 70.136 68.868 -0.173 0.000 1.554 334 T HN 0.678 nan 8.240 nan 0.000 0.496 335 G N 0.950 109.717 108.800 -0.056 0.000 2.475 335 G HA2 -0.256 3.679 3.960 -0.041 0.000 0.220 335 G HA3 -0.256 3.679 3.960 -0.041 0.000 0.220 335 G C 1.128 176.011 174.900 -0.029 0.000 1.125 335 G CA 1.543 46.622 45.100 -0.035 0.000 0.755 335 G HN 0.919 nan 8.290 nan 0.000 0.565 336 D N 0.796 121.167 120.400 -0.049 0.000 2.144 336 D HA -0.091 4.524 4.640 -0.041 0.000 0.200 336 D C 1.914 178.223 176.300 0.015 0.000 0.978 336 D CA 0.500 54.484 54.000 -0.028 0.000 0.833 336 D CB -0.476 40.289 40.800 -0.058 0.000 0.961 336 D HN 0.393 nan 8.370 nan 0.000 0.470 337 L N 0.659 121.869 121.223 -0.020 0.000 2.851 337 L HA 0.388 4.704 4.340 -0.041 0.000 0.237 337 L C 0.696 177.591 176.870 0.042 0.000 1.257 337 L CA -0.334 54.510 54.840 0.007 0.000 1.061 337 L CB -0.293 41.577 42.059 -0.316 0.000 1.372 337 L HN 0.006 nan 8.230 nan 0.000 0.493 338 A N 0.367 123.222 122.820 0.058 0.000 2.560 338 A HA -0.105 4.191 4.320 -0.041 0.000 0.299 338 A C 0.847 178.447 177.584 0.028 0.000 1.484 338 A CA 0.748 52.819 52.037 0.056 0.000 0.749 338 A CB -1.924 17.136 19.000 0.100 0.000 1.072 338 A HN 0.607 nan 8.150 nan 0.000 0.426 339 G N -1.813 106.984 108.800 -0.006 0.000 3.016 339 G HA2 0.729 4.664 3.960 -0.041 0.000 0.270 339 G HA3 0.729 4.664 3.960 -0.041 0.000 0.270 339 G C 0.724 175.625 174.900 0.001 0.000 1.352 339 G CA 0.652 45.746 45.100 -0.011 0.000 1.060 339 G HN 1.307 nan 8.290 nan 0.000 0.538 340 T N -3.585 110.975 114.554 0.010 0.000 2.969 340 T HA 0.543 4.869 4.350 -0.041 0.000 0.258 340 T C 1.141 175.852 174.700 0.020 0.000 0.962 340 T CA 0.897 63.005 62.100 0.012 0.000 0.903 340 T CB 0.066 68.942 68.868 0.013 0.000 1.177 340 T HN 0.954 nan 8.240 nan 0.000 0.511 341 A N 1.442 124.285 122.820 0.038 0.000 2.366 341 A HA 0.607 4.903 4.320 -0.041 0.000 0.250 341 A C 0.465 178.078 177.584 0.049 0.000 1.099 341 A CA -0.023 52.051 52.037 0.063 0.000 0.794 341 A CB 0.070 19.150 19.000 0.133 0.000 1.056 341 A HN 0.328 nan 8.150 nan 0.000 0.499 342 T N -1.706 112.886 114.554 0.062 0.000 2.942 342 T HA 0.405 4.731 4.350 -0.041 0.000 0.289 342 T C 1.435 176.172 174.700 0.062 0.000 1.044 342 T CA 0.402 62.524 62.100 0.036 0.000 1.023 342 T CB 1.511 70.395 68.868 0.027 0.000 1.123 342 T HN 0.831 nan 8.240 nan 0.000 0.512 343 T N 1.017 115.580 114.554 0.016 0.000 2.881 343 T HA -0.067 4.259 4.350 -0.041 0.000 0.270 343 T C 1.876 176.625 174.700 0.083 0.000 1.068 343 T CA 2.295 64.404 62.100 0.016 0.000 1.131 343 T CB -0.391 68.453 68.868 -0.040 0.000 0.871 343 T HN 0.477 nan 8.240 nan 0.000 0.479 344 S N 1.177 116.914 115.700 0.062 0.000 2.345 344 S HA -0.075 4.371 4.470 -0.041 0.000 0.219 344 S C 2.442 177.093 174.600 0.084 0.000 1.031 344 S CA 1.465 59.704 58.200 0.064 0.000 0.984 344 S CB -0.582 62.639 63.200 0.036 0.000 0.874 344 S HN 0.835 nan 8.310 nan 0.000 0.451 345 S N 1.235 116.984 115.700 0.081 0.000 2.419 345 S HA -0.093 4.352 4.470 -0.041 0.000 0.233 345 S C 1.652 176.305 174.600 0.088 0.000 1.016 345 S CA 0.801 59.041 58.200 0.067 0.000 0.974 345 S CB -0.699 62.533 63.200 0.054 0.000 0.786 345 S HN 0.455 nan 8.310 nan 0.000 0.492 346 F N 3.488 123.434 119.950 -0.008 0.000 2.113 346 F HA -0.090 4.413 4.527 -0.040 0.000 0.297 346 F C 2.853 178.656 175.800 0.005 0.000 1.103 346 F CA 2.062 60.057 58.000 -0.008 0.000 1.248 346 F CB -0.889 38.101 39.000 -0.016 0.000 0.999 346 F HN 0.427 nan 8.300 nan 0.000 0.475 347 T N -1.101 113.604 114.554 0.251 0.000 2.720 347 T HA -0.287 4.039 4.350 -0.041 0.000 0.268 347 T C 1.645 176.375 174.700 0.051 0.000 1.037 347 T CA 1.689 63.892 62.100 0.172 0.000 1.144 347 T CB -0.895 68.059 68.868 0.144 0.000 0.864 347 T HN 0.664 nan 8.240 nan 0.000 0.444 348 E N 1.614 121.829 120.200 0.025 0.000 2.230 348 E HA 0.237 4.563 4.350 -0.041 0.000 0.192 348 E C 2.465 179.037 176.600 -0.046 0.000 0.987 348 E CA 0.614 57.014 56.400 0.001 0.000 0.841 348 E CB -0.471 29.236 29.700 0.012 0.000 0.783 348 E HN 0.634 nan 8.360 nan 0.000 0.481 349 A N 1.676 124.439 122.820 -0.094 0.000 2.024 349 A HA -0.088 4.207 4.320 -0.041 0.000 0.220 349 A C 2.411 179.878 177.584 -0.195 0.000 1.164 349 A CA 1.205 53.150 52.037 -0.153 0.000 0.643 349 A CB -0.556 18.314 19.000 -0.216 0.000 0.806 349 A HN 0.185 nan 8.150 nan 0.000 0.451 350 V N 0.036 119.817 119.914 -0.221 0.000 2.446 350 V HA -0.160 3.936 4.120 -0.041 0.000 0.244 350 V C 2.306 178.365 176.094 -0.058 0.000 1.039 350 V CA 1.596 63.796 62.300 -0.166 0.000 1.045 350 V CB -0.495 31.245 31.823 -0.139 0.000 0.681 350 V HN 0.590 nan 8.190 nan 0.000 0.459 351 I N -0.484 120.072 120.570 -0.023 0.000 2.454 351 I HA -0.194 3.952 4.170 -0.041 0.000 0.254 351 I C 2.534 178.647 176.117 -0.008 0.000 1.156 351 I CA 0.975 62.279 61.300 0.007 0.000 1.433 351 I CB -0.511 37.505 38.000 0.026 0.000 1.082 351 I HN 0.233 nan 8.210 nan 0.000 0.432 352 K N 1.659 122.043 120.400 -0.028 0.000 1.987 352 K HA -0.149 4.147 4.320 -0.041 0.000 0.216 352 K C 1.835 178.420 176.600 -0.025 0.000 1.051 352 K CA 1.500 57.770 56.287 -0.028 0.000 0.942 352 K CB -0.565 31.910 32.500 -0.042 0.000 0.722 352 K HN 0.387 nan 8.250 nan 0.000 0.444 353 R N 1.746 122.225 120.500 -0.035 0.000 2.363 353 R HA 0.095 4.411 4.340 -0.041 0.000 0.236 353 R C 1.122 177.412 176.300 -0.016 0.000 0.966 353 R CA -0.265 55.819 56.100 -0.027 0.000 1.100 353 R CB -1.250 29.030 30.300 -0.034 0.000 1.125 353 R HN 0.061 nan 8.270 nan 0.000 0.514 354 L N 0.000 121.218 121.223 -0.009 0.000 2.949 354 L HA 0.000 4.316 4.340 -0.041 0.000 0.249 354 L CA 0.000 54.843 54.840 0.005 0.000 0.813 354 L CB 0.000 42.070 42.059 0.018 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502