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 2obv_1_A DATA FIRST_RESID -3 DATA SEQUENCE FQSMXXXXXX XXXXXXXXXG VFMFTSESVG EGHPDKICDQ ISDAVLDAHL DATA SEQUENCE KQDPNAKVAC ETVCKTGMVL LCGEITSMAM VDYQRVVRDT IKHIGYDDSA DATA SEQUENCE KGFDFKTCNV LVALEQQSPD IAQCVHLDRN EEDVGAGDQG LMFGYATDET DATA SEQUENCE EECMPLTIIL AHKLNARMAD LRRSGLLPWL RPDSKTQVTV QYMQDNGAVI DATA SEQUENCE PVRIHTIVIS VQHNEDITLE EMRRALKEQV IRAVVPAKYL DEDTVYHLQP DATA SEQUENCE SGRFVIGGPQ GDAGVTGRKI IVDTYGGWGA HGGGAFSGKD YTKVDRSAAY DATA SEQUENCE AARWVAKSLV KAGLCRRVLV QVSYAIGVAE PLSISIFTYG TSQKTERELL DATA SEQUENCE DVVHKNFDLR PGVIVRDLDL KKPIYQKTAC YGHFGRSEFP WEVPRKLVF 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 -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.828 175.800 0.047 0.000 0.967 -3 F CA 0.000 58.024 58.000 0.040 0.000 1.383 -3 F CB 0.000 39.023 39.000 0.039 0.000 1.145 -2 Q N 0.627 120.555 119.800 0.213 0.000 2.152 -2 Q HA -0.188 4.164 4.340 0.019 0.000 0.206 -2 Q C 2.064 178.153 176.000 0.148 0.000 0.985 -2 Q CA 2.191 58.080 55.803 0.143 0.000 0.863 -2 Q CB -0.165 28.641 28.738 0.113 0.000 0.904 -2 Q HN 0.768 nan 8.270 nan 0.000 0.422 -1 S N -0.087 115.712 115.700 0.165 0.000 2.419 -1 S HA -0.134 4.348 4.470 0.019 0.000 0.235 -1 S C 1.189 175.874 174.600 0.143 0.000 1.019 -1 S CA 0.463 58.737 58.200 0.124 0.000 0.982 -1 S CB -0.234 63.016 63.200 0.082 0.000 0.789 -1 S HN 0.174 nan 8.310 nan 0.000 0.490 17 V N 1.574 121.622 119.914 0.224 0.000 2.617 17 V HA 0.519 4.651 4.120 0.019 0.000 0.304 17 V C 0.363 176.623 176.094 0.276 0.000 1.040 17 V CA 0.619 63.034 62.300 0.191 0.000 1.149 17 V CB -0.361 31.526 31.823 0.106 0.000 0.914 17 V HN 0.655 nan 8.190 nan 0.000 0.487 18 F N 3.838 123.876 119.950 0.146 0.000 2.645 18 F HA 0.845 5.385 4.527 0.022 0.000 0.310 18 F C -0.934 174.972 175.800 0.176 0.000 1.102 18 F CA -1.570 56.505 58.000 0.125 0.000 0.952 18 F CB 1.514 40.581 39.000 0.111 0.000 1.326 18 F HN 0.195 nan 8.300 nan 0.000 0.456 19 M N 2.639 122.369 119.600 0.216 0.000 2.478 19 M HA 0.537 5.028 4.480 0.019 0.000 0.327 19 M C -1.555 174.949 176.300 0.341 0.000 1.187 19 M CA -0.645 54.727 55.300 0.121 0.000 1.022 19 M CB 1.317 33.836 32.600 -0.135 0.000 1.629 19 M HN 0.824 nan 8.290 nan 0.000 0.461 20 F N -0.025 120.034 119.950 0.182 0.000 2.596 20 F HA 0.523 5.061 4.527 0.018 0.000 0.311 20 F C -0.843 175.025 175.800 0.112 0.000 1.116 20 F CA -0.238 57.831 58.000 0.115 0.000 0.957 20 F CB 1.900 40.972 39.000 0.120 0.000 1.250 20 F HN 0.556 nan 8.300 nan 0.000 0.444 21 T N 3.441 117.926 114.554 -0.114 0.000 2.823 21 T HA 0.693 5.054 4.350 0.019 0.000 0.279 21 T C -0.906 173.840 174.700 0.076 0.000 0.998 21 T CA -0.646 61.457 62.100 0.006 0.000 0.994 21 T CB 1.614 70.416 68.868 -0.110 0.000 0.960 21 T HN 0.491 nan 8.240 nan 0.000 0.448 22 S N 1.807 117.617 115.700 0.184 0.000 2.599 22 S HA 0.632 5.114 4.470 0.019 0.000 0.287 22 S C -0.678 173.978 174.600 0.094 0.000 1.105 22 S CA -1.168 57.133 58.200 0.169 0.000 0.899 22 S CB 1.995 65.358 63.200 0.272 0.000 1.100 22 S HN 0.878 nan 8.310 nan 0.000 0.482 23 E N -0.265 119.971 120.200 0.061 0.000 2.339 23 E HA 0.826 5.188 4.350 0.019 0.000 0.262 23 E C -0.854 175.761 176.600 0.024 0.000 0.934 23 E CA -0.843 55.584 56.400 0.045 0.000 0.802 23 E CB 1.968 31.689 29.700 0.035 0.000 1.275 23 E HN 0.389 nan 8.360 nan 0.000 0.427 24 S N -0.111 115.621 115.700 0.053 0.000 2.638 24 S HA 0.646 5.128 4.470 0.019 0.000 0.274 24 S C -1.370 173.292 174.600 0.104 0.000 1.157 24 S CA -0.178 58.086 58.200 0.106 0.000 0.826 24 S CB 1.600 64.912 63.200 0.187 0.000 1.139 24 S HN 0.980 nan 8.310 nan 0.000 0.474 25 V N 0.029 119.996 119.914 0.088 0.000 3.130 25 V HA 1.035 5.167 4.120 0.019 0.000 0.310 25 V C 0.377 176.511 176.094 0.066 0.000 1.158 25 V CA -0.173 62.156 62.300 0.048 0.000 1.029 25 V CB 1.092 32.799 31.823 -0.193 0.000 1.057 25 V HN 1.110 nan 8.190 nan 0.000 0.436 26 G N 0.122 108.990 108.800 0.113 0.000 2.535 26 G HA2 0.473 4.445 3.960 0.019 0.000 0.303 26 G HA3 0.473 4.445 3.960 0.019 0.000 0.303 26 G C 0.187 175.087 174.900 -0.000 0.000 1.237 26 G CA -0.102 45.040 45.100 0.070 0.000 0.986 26 G HN 0.920 nan 8.290 nan 0.000 0.494 27 E N -0.515 119.659 120.200 -0.043 0.000 2.209 27 E HA -0.087 4.275 4.350 0.019 0.000 0.196 27 E C 2.214 178.850 176.600 0.059 0.000 0.993 27 E CA 0.941 57.319 56.400 -0.037 0.000 0.819 27 E CB 0.042 29.744 29.700 0.002 0.000 0.745 27 E HN 0.498 nan 8.360 nan 0.000 0.477 28 G N -0.094 108.767 108.800 0.102 0.000 3.088 28 G HA2 -0.105 3.867 3.960 0.019 0.000 0.217 28 G HA3 -0.105 3.867 3.960 0.019 0.000 0.217 28 G C 0.354 175.398 174.900 0.241 0.000 1.159 28 G CA -0.376 44.861 45.100 0.228 0.000 0.760 28 G HN 0.213 nan 8.290 nan 0.000 0.550 29 H N 2.120 121.255 119.070 0.109 0.000 3.034 29 H HA 0.036 4.604 4.556 0.020 0.000 0.324 29 H C -1.247 174.106 175.328 0.043 0.000 1.015 29 H CA -1.010 55.096 56.048 0.096 0.000 1.429 29 H CB 1.960 31.769 29.762 0.078 0.000 1.429 29 H HN 0.031 nan 8.280 nan 0.000 0.585 30 P HA -0.139 nan 4.420 nan 0.000 0.217 30 P C 0.989 178.321 177.300 0.054 0.000 1.150 30 P CA 0.963 64.005 63.100 -0.097 0.000 0.832 30 P CB 0.491 32.080 31.700 -0.185 0.000 0.787 31 D N 0.176 120.727 120.400 0.250 0.000 2.104 31 D HA -0.157 4.495 4.640 0.019 0.000 0.194 31 D C 1.919 178.300 176.300 0.136 0.000 0.994 31 D CA 1.368 55.490 54.000 0.203 0.000 0.830 31 D CB -0.356 40.580 40.800 0.226 0.000 0.959 31 D HN 0.081 nan 8.370 nan 0.000 0.452 32 K N 0.522 121.033 120.400 0.185 0.000 2.097 32 K HA 0.046 4.378 4.320 0.019 0.000 0.205 32 K C 2.127 178.760 176.600 0.055 0.000 1.050 32 K CA 0.201 56.531 56.287 0.072 0.000 0.938 32 K CB -0.344 32.173 32.500 0.028 0.000 0.718 32 K HN 0.170 nan 8.250 nan 0.000 0.442 33 I N -0.064 120.544 120.570 0.062 0.000 2.194 33 I HA -0.437 3.745 4.170 0.019 0.000 0.246 33 I C 2.017 178.145 176.117 0.019 0.000 1.093 33 I CA 1.179 62.493 61.300 0.023 0.000 1.355 33 I CB -0.399 37.569 38.000 -0.052 0.000 1.046 33 I HN 0.193 nan 8.210 nan 0.000 0.413 34 C N 0.504 119.815 119.300 0.018 0.000 2.446 34 C HA -0.150 4.321 4.460 0.019 0.000 0.277 34 C C 2.478 177.488 174.990 0.033 0.000 1.275 34 C CA 0.634 59.664 59.018 0.020 0.000 1.727 34 C CB -1.001 26.747 27.740 0.014 0.000 2.010 34 C HN 0.527 nan 8.230 nan 0.000 0.486 35 D N 0.406 120.830 120.400 0.039 0.000 2.117 35 D HA -0.147 4.504 4.640 0.019 0.000 0.197 35 D C 2.241 178.577 176.300 0.061 0.000 0.987 35 D CA 1.339 55.371 54.000 0.054 0.000 0.829 35 D CB -0.530 40.309 40.800 0.066 0.000 0.961 35 D HN 0.618 nan 8.370 nan 0.000 0.460 36 Q N 0.050 119.878 119.800 0.048 0.000 2.084 36 Q HA -0.054 4.298 4.340 0.019 0.000 0.202 36 Q C 2.480 178.516 176.000 0.059 0.000 0.978 36 Q CA 0.731 56.563 55.803 0.049 0.000 0.844 36 Q CB 0.049 28.812 28.738 0.042 0.000 0.898 36 Q HN 0.335 nan 8.270 nan 0.000 0.426 37 I N 0.035 120.641 120.570 0.059 0.000 2.202 37 I HA -0.261 3.920 4.170 0.019 0.000 0.242 37 I C 2.242 178.408 176.117 0.081 0.000 1.091 37 I CA 0.822 62.165 61.300 0.072 0.000 1.368 37 I CB -0.202 37.839 38.000 0.069 0.000 1.058 37 I HN 0.101 nan 8.210 nan 0.000 0.410 38 S N 0.413 116.153 115.700 0.066 0.000 2.370 38 S HA -0.213 4.268 4.470 0.019 0.000 0.226 38 S C 1.597 176.241 174.600 0.074 0.000 1.033 38 S CA 1.558 59.794 58.200 0.061 0.000 1.011 38 S CB -0.288 62.934 63.200 0.036 0.000 0.852 38 S HN 0.427 nan 8.310 nan 0.000 0.457 39 D N 1.124 121.574 120.400 0.083 0.000 2.224 39 D HA 0.122 4.773 4.640 0.019 0.000 0.205 39 D C 2.040 178.419 176.300 0.130 0.000 0.965 39 D CA 0.880 54.947 54.000 0.112 0.000 0.852 39 D CB -0.333 40.557 40.800 0.150 0.000 0.947 39 D HN 0.367 nan 8.370 nan 0.000 0.494 40 A N 0.477 123.358 122.820 0.102 0.000 1.930 40 A HA -0.117 4.215 4.320 0.019 0.000 0.217 40 A C 2.466 180.115 177.584 0.109 0.000 1.175 40 A CA 0.977 53.067 52.037 0.088 0.000 0.627 40 A CB -0.606 18.431 19.000 0.062 0.000 0.815 40 A HN 0.134 nan 8.150 nan 0.000 0.443 41 V N -0.193 119.807 119.914 0.145 0.000 2.358 41 V HA -0.219 3.913 4.120 0.019 0.000 0.246 41 V C 2.482 178.728 176.094 0.255 0.000 1.047 41 V CA 1.882 64.314 62.300 0.221 0.000 1.035 41 V CB -0.780 31.216 31.823 0.289 0.000 0.658 41 V HN 0.614 nan 8.190 nan 0.000 0.452 42 L N 0.572 121.904 121.223 0.181 0.000 1.989 42 L HA -0.207 4.144 4.340 0.019 0.000 0.211 42 L C 2.120 179.110 176.870 0.200 0.000 1.071 42 L CA 2.228 57.161 54.840 0.155 0.000 0.749 42 L CB -1.043 41.039 42.059 0.037 0.000 0.890 42 L HN 0.296 nan 8.230 nan 0.000 0.431 43 D N -0.064 120.454 120.400 0.196 0.000 2.123 43 D HA -0.184 4.467 4.640 0.019 0.000 0.196 43 D C 2.200 178.563 176.300 0.106 0.000 0.992 43 D CA 1.640 55.746 54.000 0.176 0.000 0.833 43 D CB -0.291 40.593 40.800 0.139 0.000 0.954 43 D HN 0.535 nan 8.370 nan 0.000 0.455 44 A N 0.755 123.613 122.820 0.063 0.000 1.908 44 A HA -0.227 4.104 4.320 0.019 0.000 0.218 44 A C 2.011 179.544 177.584 -0.085 0.000 1.181 44 A CA 1.428 53.441 52.037 -0.041 0.000 0.627 44 A CB -0.753 18.179 19.000 -0.113 0.000 0.818 44 A HN 0.332 nan 8.150 nan 0.000 0.445 45 H N -0.347 118.738 119.070 0.025 0.000 2.326 45 H HA -0.025 4.543 4.556 0.019 0.000 0.301 45 H C 2.111 177.461 175.328 0.038 0.000 1.081 45 H CA 1.769 57.832 56.048 0.025 0.000 1.334 45 H CB -0.303 29.484 29.762 0.043 0.000 1.385 45 H HN 0.418 nan 8.280 nan 0.000 0.504 46 L N 0.696 122.027 121.223 0.180 0.000 2.131 46 L HA -0.182 4.170 4.340 0.019 0.000 0.210 46 L C 2.479 179.402 176.870 0.089 0.000 1.092 46 L CA 1.068 55.993 54.840 0.141 0.000 0.759 46 L CB -0.263 41.903 42.059 0.178 0.000 0.903 46 L HN 0.169 nan 8.230 nan 0.000 0.435 47 K N -0.376 120.060 120.400 0.061 0.000 2.147 47 K HA -0.195 4.137 4.320 0.019 0.000 0.205 47 K C 2.063 178.673 176.600 0.017 0.000 1.049 47 K CA 1.279 57.583 56.287 0.028 0.000 0.936 47 K CB -0.017 32.486 32.500 0.005 0.000 0.722 47 K HN 0.454 nan 8.250 nan 0.000 0.446 48 Q N -0.487 119.322 119.800 0.015 0.000 2.390 48 Q HA -0.010 4.341 4.340 0.019 0.000 0.216 48 Q C -0.128 175.893 176.000 0.035 0.000 0.916 48 Q CA 0.411 56.220 55.803 0.010 0.000 0.911 48 Q CB 0.728 29.456 28.738 -0.017 0.000 1.035 48 Q HN 0.040 nan 8.270 nan 0.000 0.541 49 D N -0.311 120.126 120.400 0.062 0.000 2.346 49 D HA 0.178 4.830 4.640 0.019 0.000 0.255 49 D C -2.280 174.069 176.300 0.081 0.000 1.276 49 D CA -2.085 51.957 54.000 0.071 0.000 0.941 49 D CB 1.529 42.382 40.800 0.089 0.000 1.199 49 D HN -0.195 nan 8.370 nan 0.000 0.537 50 P HA -0.034 nan 4.420 nan 0.000 0.221 50 P C 0.470 177.829 177.300 0.099 0.000 1.145 50 P CA 0.747 63.895 63.100 0.081 0.000 0.795 50 P CB 0.312 32.045 31.700 0.056 0.000 0.775 51 N N -0.832 117.914 118.700 0.077 0.000 2.251 51 N HA 0.169 4.921 4.740 0.019 0.000 0.217 51 N C 0.230 175.744 175.510 0.007 0.000 1.124 51 N CA -0.118 52.973 53.050 0.068 0.000 0.843 51 N CB 0.072 38.587 38.487 0.047 0.000 1.024 51 N HN 0.027 nan 8.380 nan 0.000 0.501 52 A N 1.355 124.190 122.820 0.026 0.000 2.567 52 A HA 0.009 4.340 4.320 0.019 0.000 0.240 52 A C 0.436 177.962 177.584 -0.097 0.000 1.053 52 A CA 0.395 52.419 52.037 -0.022 0.000 0.755 52 A CB 0.325 19.344 19.000 0.031 0.000 0.978 52 A HN -0.030 nan 8.150 nan 0.000 0.507 53 K N 2.335 122.643 120.400 -0.154 0.000 2.253 53 K HA 0.479 4.811 4.320 0.019 0.000 0.277 53 K C -1.050 175.448 176.600 -0.169 0.000 1.053 53 K CA -0.241 55.935 56.287 -0.185 0.000 0.892 53 K CB 1.276 33.656 32.500 -0.199 0.000 1.102 53 K HN 0.364 nan 8.250 nan 0.000 0.469 54 V N 1.291 121.107 119.914 -0.163 0.000 2.577 54 V HA 0.610 4.742 4.120 0.019 0.000 0.303 54 V C -0.467 175.550 176.094 -0.128 0.000 1.042 54 V CA -1.056 61.151 62.300 -0.155 0.000 0.872 54 V CB 1.819 33.559 31.823 -0.138 0.000 0.998 54 V HN 0.742 nan 8.190 nan 0.000 0.423 55 A N 3.173 125.931 122.820 -0.104 0.000 3.127 55 A HA 0.496 4.827 4.320 0.019 0.000 0.319 55 A C -0.525 177.020 177.584 -0.067 0.000 1.104 55 A CA -0.247 51.739 52.037 -0.085 0.000 0.802 55 A CB 0.590 19.544 19.000 -0.078 0.000 1.193 55 A HN 0.858 nan 8.150 nan 0.000 0.479 56 C N 3.053 122.321 119.300 -0.053 0.000 2.239 56 C HA 0.604 5.076 4.460 0.019 0.000 0.325 56 C C -0.243 174.731 174.990 -0.026 0.000 1.231 56 C CA -0.489 58.508 59.018 -0.034 0.000 1.652 56 C CB -0.410 27.331 27.740 0.001 0.000 2.284 56 C HN 0.710 nan 8.230 nan 0.000 0.499 57 E N 3.906 124.087 120.200 -0.032 0.000 2.266 57 E HA 0.398 4.759 4.350 0.019 0.000 0.277 57 E C -0.167 176.424 176.600 -0.016 0.000 1.018 57 E CA -0.039 56.347 56.400 -0.023 0.000 0.840 57 E CB 1.408 31.091 29.700 -0.028 0.000 1.082 57 E HN 0.667 nan 8.360 nan 0.000 0.395 58 T N 1.143 115.694 114.554 -0.004 0.000 2.841 58 T HA 0.506 4.868 4.350 0.019 0.000 0.283 58 T C -0.276 174.425 174.700 0.001 0.000 1.000 58 T CA -0.634 61.469 62.100 0.004 0.000 0.977 58 T CB 1.452 70.331 68.868 0.019 0.000 0.979 58 T HN 0.132 nan 8.240 nan 0.000 0.446 59 V N 1.711 121.627 119.914 0.004 0.000 2.656 59 V HA 0.612 4.743 4.120 0.019 0.000 0.307 59 V C -0.473 175.628 176.094 0.012 0.000 1.051 59 V CA -0.746 61.556 62.300 0.003 0.000 0.893 59 V CB 1.839 33.662 31.823 0.001 0.000 0.999 59 V HN 1.065 nan 8.190 nan 0.000 0.426 60 C N 3.902 123.202 119.300 0.001 0.000 2.626 60 C HA 0.958 5.430 4.460 0.019 0.000 0.310 60 C C -0.140 174.857 174.990 0.012 0.000 1.191 60 C CA -0.670 58.351 59.018 0.005 0.000 1.517 60 C CB 1.824 29.517 27.740 -0.079 0.000 2.102 60 C HN 0.969 nan 8.230 nan 0.000 0.479 61 K N 0.199 120.643 120.400 0.073 0.000 2.556 61 K HA 0.521 4.852 4.320 0.019 0.000 0.289 61 K C -0.676 176.019 176.600 0.159 0.000 1.040 61 K CA -0.359 55.969 56.287 0.069 0.000 0.894 61 K CB 0.441 32.963 32.500 0.037 0.000 1.547 61 K HN 0.600 nan 8.250 nan 0.000 0.417 62 T N 1.603 116.221 114.554 0.108 0.000 2.709 62 T HA 0.257 4.618 4.350 0.019 0.000 0.269 62 T C 1.036 175.759 174.700 0.038 0.000 1.008 62 T CA 1.829 63.985 62.100 0.094 0.000 1.194 62 T CB -0.794 68.091 68.868 0.028 0.000 0.986 62 T HN 0.916 nan 8.240 nan 0.000 0.508 63 G N 3.122 111.870 108.800 -0.086 0.000 2.189 63 G HA2 -0.289 3.683 3.960 0.019 0.000 0.267 63 G HA3 -0.289 3.683 3.960 0.019 0.000 0.267 63 G C -0.019 174.811 174.900 -0.116 0.000 0.975 63 G CA 0.462 45.386 45.100 -0.292 0.000 0.644 63 G HN 0.751 nan 8.290 nan 0.000 0.537 64 M N 0.619 120.293 119.600 0.123 0.000 2.327 64 M HA 0.640 5.131 4.480 0.019 0.000 0.298 64 M C -1.243 175.190 176.300 0.222 0.000 1.065 64 M CA -0.743 54.636 55.300 0.132 0.000 0.916 64 M CB 2.356 34.999 32.600 0.073 0.000 1.630 64 M HN -0.030 nan 8.290 nan 0.000 0.442 65 V N 5.543 125.564 119.914 0.178 0.000 2.409 65 V HA 0.485 4.616 4.120 0.019 0.000 0.291 65 V C -1.028 175.111 176.094 0.074 0.000 1.020 65 V CA -0.763 61.617 62.300 0.134 0.000 0.848 65 V CB 1.682 33.601 31.823 0.160 0.000 0.990 65 V HN 0.764 nan 8.190 nan 0.000 0.430 66 L N 6.890 128.140 121.223 0.044 0.000 2.305 66 L HA 0.621 4.973 4.340 0.019 0.000 0.284 66 L C -0.734 176.134 176.870 -0.003 0.000 1.013 66 L CA 0.069 54.917 54.840 0.014 0.000 0.819 66 L CB 1.225 43.288 42.059 0.006 0.000 1.227 66 L HN 0.522 nan 8.230 nan 0.000 0.417 67 L N 5.781 126.987 121.223 -0.030 0.000 2.289 67 L HA 0.635 4.987 4.340 0.019 0.000 0.285 67 L C -0.449 176.372 176.870 -0.082 0.000 1.049 67 L CA -0.632 54.170 54.840 -0.063 0.000 0.804 67 L CB 1.196 43.179 42.059 -0.127 0.000 1.195 67 L HN 0.884 nan 8.230 nan 0.000 0.428 68 C N 1.199 120.459 119.300 -0.068 0.000 3.171 68 C HA 1.006 5.478 4.460 0.019 0.000 0.336 68 C C 0.090 175.044 174.990 -0.060 0.000 1.198 68 C CA 0.098 59.077 59.018 -0.065 0.000 1.319 68 C CB 0.952 28.664 27.740 -0.046 0.000 1.682 68 C HN 1.160 nan 8.230 nan 0.000 0.497 69 G N 2.454 111.217 108.800 -0.061 0.000 2.260 69 G HA2 0.453 4.425 3.960 0.019 0.000 0.250 69 G HA3 0.453 4.425 3.960 0.019 0.000 0.250 69 G C -1.989 172.874 174.900 -0.061 0.000 1.340 69 G CA -0.366 44.700 45.100 -0.057 0.000 1.056 69 G HN 0.965 nan 8.290 nan 0.000 0.471 70 E N -0.349 119.813 120.200 -0.063 0.000 2.246 70 E HA 0.734 5.096 4.350 0.019 0.000 0.266 70 E C -0.687 175.865 176.600 -0.080 0.000 0.880 70 E CA -0.315 56.049 56.400 -0.060 0.000 0.762 70 E CB 2.223 31.895 29.700 -0.047 0.000 1.180 70 E HN 0.615 nan 8.360 nan 0.000 0.416 71 I N 2.067 122.587 120.570 -0.082 0.000 2.534 71 I HA 0.375 4.557 4.170 0.019 0.000 0.288 71 I C -0.815 175.249 176.117 -0.087 0.000 1.077 71 I CA -0.670 60.550 61.300 -0.133 0.000 1.051 71 I CB 2.436 40.316 38.000 -0.201 0.000 1.234 71 I HN 0.338 nan 8.210 nan 0.000 0.425 72 T N 3.877 118.377 114.554 -0.091 0.000 2.833 72 T HA 0.525 4.887 4.350 0.019 0.000 0.297 72 T C -0.552 174.118 174.700 -0.050 0.000 1.015 72 T CA -0.558 61.518 62.100 -0.041 0.000 0.963 72 T CB 1.246 70.109 68.868 -0.008 0.000 0.955 72 T HN 0.604 nan 8.240 nan 0.000 0.449 73 S N 2.472 118.172 115.700 0.001 0.000 2.552 73 S HA 0.423 4.904 4.470 0.019 0.000 0.272 73 S C 0.282 174.939 174.600 0.093 0.000 1.150 73 S CA -0.711 57.518 58.200 0.049 0.000 0.849 73 S CB 1.242 64.491 63.200 0.081 0.000 1.113 73 S HN 0.637 nan 8.310 nan 0.000 0.458 74 M N 2.516 122.168 119.600 0.088 0.000 2.561 74 M HA 0.272 4.764 4.480 0.019 0.000 0.238 74 M C 0.871 177.215 176.300 0.075 0.000 1.131 74 M CA 0.156 55.499 55.300 0.071 0.000 1.046 74 M CB -0.213 32.417 32.600 0.049 0.000 1.532 74 M HN 0.679 nan 8.290 nan 0.000 0.497 75 A N 1.291 124.183 122.820 0.120 0.000 2.371 75 A HA 0.503 4.835 4.320 0.019 0.000 0.257 75 A C -0.034 177.542 177.584 -0.013 0.000 1.089 75 A CA -0.194 51.866 52.037 0.038 0.000 0.794 75 A CB 0.232 19.234 19.000 0.002 0.000 1.029 75 A HN 0.388 nan 8.150 nan 0.000 0.488 76 M N 2.981 122.533 119.600 -0.081 0.000 2.055 76 M HA 0.309 4.800 4.480 0.019 0.000 0.346 76 M C -1.126 175.044 176.300 -0.216 0.000 1.074 76 M CA -0.215 55.025 55.300 -0.100 0.000 1.009 76 M CB 1.089 33.656 32.600 -0.055 0.000 1.423 76 M HN 0.328 nan 8.290 nan 0.000 0.410 77 V N 1.911 121.605 119.914 -0.366 0.000 2.435 77 V HA 0.222 4.353 4.120 0.019 0.000 0.290 77 V C -0.201 175.549 176.094 -0.573 0.000 1.030 77 V CA -0.646 61.309 62.300 -0.576 0.000 0.881 77 V CB 1.931 33.168 31.823 -0.976 0.000 0.983 77 V HN 0.610 nan 8.190 nan 0.000 0.445 78 D N 3.494 123.676 120.400 -0.363 0.000 2.453 78 D HA 0.160 4.812 4.640 0.019 0.000 0.223 78 D C 0.537 176.734 176.300 -0.172 0.000 1.183 78 D CA -0.056 53.825 54.000 -0.199 0.000 0.933 78 D CB 0.488 41.232 40.800 -0.093 0.000 1.038 78 D HN 0.486 nan 8.370 nan 0.000 0.513 79 Y N 1.610 121.922 120.300 0.020 0.000 2.224 79 Y HA -0.183 4.379 4.550 0.019 0.000 0.289 79 Y C 2.417 178.346 175.900 0.049 0.000 1.146 79 Y CA 0.825 58.947 58.100 0.038 0.000 1.182 79 Y CB -0.066 38.425 38.460 0.051 0.000 0.983 79 Y HN 0.390 nan 8.280 nan 0.000 0.524 80 Q N 0.044 119.955 119.800 0.184 0.000 2.030 80 Q HA -0.246 4.106 4.340 0.019 0.000 0.204 80 Q C 2.397 178.468 176.000 0.118 0.000 0.986 80 Q CA 1.700 57.585 55.803 0.138 0.000 0.843 80 Q CB -0.479 28.322 28.738 0.106 0.000 0.904 80 Q HN 0.334 nan 8.270 nan 0.000 0.420 81 R N 0.548 121.096 120.500 0.079 0.000 2.081 81 R HA -0.083 4.269 4.340 0.019 0.000 0.235 81 R C 2.223 178.557 176.300 0.057 0.000 1.131 81 R CA 1.183 57.321 56.100 0.062 0.000 0.960 81 R CB -0.675 29.640 30.300 0.024 0.000 0.856 81 R HN 0.089 nan 8.270 nan 0.000 0.436 82 V N -0.311 119.630 119.914 0.045 0.000 2.295 82 V HA -0.226 3.906 4.120 0.019 0.000 0.246 82 V C 2.310 178.456 176.094 0.087 0.000 1.049 82 V CA 1.831 64.160 62.300 0.048 0.000 1.024 82 V CB -0.422 31.424 31.823 0.039 0.000 0.648 82 V HN 0.178 nan 8.190 nan 0.000 0.447 83 V N -0.042 119.949 119.914 0.129 0.000 2.261 83 V HA -0.278 3.854 4.120 0.019 0.000 0.246 83 V C 2.571 178.758 176.094 0.155 0.000 1.047 83 V CA 2.263 64.650 62.300 0.145 0.000 1.015 83 V CB -0.783 31.138 31.823 0.165 0.000 0.642 83 V HN 0.464 nan 8.190 nan 0.000 0.446 84 R N -0.202 120.402 120.500 0.173 0.000 2.115 84 R HA -0.143 4.208 4.340 0.019 0.000 0.230 84 R C 2.046 178.406 176.300 0.100 0.000 1.111 84 R CA 1.544 57.787 56.100 0.238 0.000 0.976 84 R CB -0.415 30.063 30.300 0.297 0.000 0.870 84 R HN 0.525 nan 8.270 nan 0.000 0.445 85 D N -0.306 120.113 120.400 0.031 0.000 2.144 85 D HA -0.094 4.558 4.640 0.019 0.000 0.200 85 D C 1.730 178.011 176.300 -0.032 0.000 0.978 85 D CA 1.394 55.358 54.000 -0.060 0.000 0.833 85 D CB -0.199 40.584 40.800 -0.029 0.000 0.961 85 D HN 0.152 nan 8.370 nan 0.000 0.470 86 T N 0.886 115.460 114.554 0.034 0.000 2.737 86 T HA -0.042 4.320 4.350 0.019 0.000 0.265 86 T C 2.255 177.018 174.700 0.106 0.000 1.038 86 T CA 0.537 62.675 62.100 0.063 0.000 1.144 86 T CB -0.150 68.759 68.868 0.068 0.000 0.866 86 T HN 0.136 nan 8.240 nan 0.000 0.434 87 I N 0.981 121.630 120.570 0.132 0.000 2.226 87 I HA -0.166 4.016 4.170 0.019 0.000 0.245 87 I C 2.604 178.818 176.117 0.162 0.000 1.100 87 I CA 1.217 62.644 61.300 0.211 0.000 1.374 87 I CB -0.315 37.898 38.000 0.355 0.000 1.057 87 I HN 0.188 nan 8.210 nan 0.000 0.413 88 K N 0.549 120.897 120.400 -0.087 0.000 2.020 88 K HA -0.327 4.004 4.320 0.019 0.000 0.212 88 K C 2.288 178.799 176.600 -0.147 0.000 1.050 88 K CA 2.190 58.215 56.287 -0.436 0.000 0.929 88 K CB -0.290 31.532 32.500 -1.131 0.000 0.714 88 K HN 0.346 nan 8.250 nan 0.000 0.443 89 H N 0.285 119.269 119.070 -0.144 0.000 2.352 89 H HA -0.072 4.495 4.556 0.019 0.000 0.299 89 H C 1.889 177.191 175.328 -0.044 0.000 1.097 89 H CA 2.282 58.283 56.048 -0.079 0.000 1.311 89 H CB -0.097 29.637 29.762 -0.048 0.000 1.377 89 H HN 0.234 nan 8.280 nan 0.000 0.504 90 I N -0.842 119.744 120.570 0.027 0.000 2.361 90 I HA -0.145 4.037 4.170 0.019 0.000 0.251 90 I C 1.841 177.864 176.117 -0.157 0.000 1.133 90 I CA 1.506 62.792 61.300 -0.023 0.000 1.413 90 I CB -0.041 38.012 38.000 0.089 0.000 1.073 90 I HN 0.694 nan 8.210 nan 0.000 0.424 91 G N -0.979 107.746 108.800 -0.125 0.000 2.183 91 G HA2 -0.219 3.752 3.960 0.019 0.000 0.168 91 G HA3 -0.219 3.752 3.960 0.019 0.000 0.168 91 G C -0.176 174.637 174.900 -0.144 0.000 1.008 91 G CA -0.726 44.273 45.100 -0.169 0.000 0.677 91 G HN 0.151 nan 8.290 nan 0.000 0.498 92 Y N 2.587 122.979 120.300 0.152 0.000 2.600 92 Y HA 0.457 5.019 4.550 0.019 0.000 0.351 92 Y C 0.766 176.883 175.900 0.363 0.000 1.042 92 Y CA -0.479 57.765 58.100 0.240 0.000 1.333 92 Y CB 0.909 39.534 38.460 0.276 0.000 1.172 92 Y HN 0.298 nan 8.280 nan 0.000 0.517 93 D N -0.790 119.850 120.400 0.400 0.000 2.594 93 D HA 0.189 4.840 4.640 0.019 0.000 0.256 93 D C -0.697 175.685 176.300 0.136 0.000 1.393 93 D CA -0.182 54.028 54.000 0.350 0.000 0.797 93 D CB 0.271 41.332 40.800 0.434 0.000 1.110 93 D HN 0.387 nan 8.370 nan 0.000 0.495 94 D N -1.266 119.217 120.400 0.139 0.000 2.706 94 D HA 0.176 4.827 4.640 0.019 0.000 0.227 94 D C 0.819 177.165 176.300 0.075 0.000 1.233 94 D CA -0.100 53.939 54.000 0.065 0.000 0.768 94 D CB 1.560 42.400 40.800 0.065 0.000 1.490 94 D HN -0.176 nan 8.370 nan 0.000 0.458 95 S N 1.144 116.856 115.700 0.020 0.000 2.419 95 S HA -0.177 4.304 4.470 0.019 0.000 0.235 95 S C 2.074 176.701 174.600 0.045 0.000 1.019 95 S CA 0.962 59.169 58.200 0.011 0.000 0.982 95 S CB -0.388 62.800 63.200 -0.021 0.000 0.789 95 S HN 0.553 nan 8.310 nan 0.000 0.490 96 A N 2.249 125.102 122.820 0.054 0.000 1.978 96 A HA -0.070 4.261 4.320 0.019 0.000 0.220 96 A C 2.148 179.787 177.584 0.092 0.000 1.170 96 A CA 1.426 53.500 52.037 0.062 0.000 0.636 96 A CB -0.474 18.560 19.000 0.056 0.000 0.810 96 A HN 0.592 nan 8.150 nan 0.000 0.448 97 K N -1.753 118.730 120.400 0.138 0.000 2.459 97 K HA 0.209 4.541 4.320 0.019 0.000 0.193 97 K C 1.185 177.945 176.600 0.268 0.000 1.030 97 K CA 0.499 56.919 56.287 0.221 0.000 1.026 97 K CB 0.001 32.675 32.500 0.292 0.000 0.809 97 K HN 0.653 nan 8.250 nan 0.000 0.504 98 G N 1.028 109.928 108.800 0.167 0.000 2.194 98 G HA2 -0.274 3.697 3.960 0.019 0.000 0.236 98 G HA3 -0.274 3.697 3.960 0.019 0.000 0.236 98 G C -0.128 174.840 174.900 0.114 0.000 0.987 98 G CA -0.237 44.929 45.100 0.110 0.000 0.635 98 G HN 0.276 nan 8.290 nan 0.000 0.520 99 F N 0.508 120.436 119.950 -0.036 0.000 2.654 99 F HA 0.554 5.092 4.527 0.020 0.000 0.314 99 F C -1.940 173.917 175.800 0.095 0.000 1.116 99 F CA -0.855 57.090 58.000 -0.093 0.000 1.017 99 F CB 2.219 40.945 39.000 -0.456 0.000 1.285 99 F HN 0.013 nan 8.300 nan 0.000 0.448 100 D N 3.972 124.363 120.400 -0.015 0.000 2.686 100 D HA 0.223 4.875 4.640 0.019 0.000 0.249 100 D C 0.540 176.864 176.300 0.039 0.000 1.260 100 D CA -0.563 53.468 54.000 0.053 0.000 0.910 100 D CB 0.824 41.555 40.800 -0.114 0.000 1.323 100 D HN 0.297 nan 8.370 nan 0.000 0.561 101 F N 3.401 123.473 119.950 0.203 0.000 2.192 101 F HA -0.083 4.456 4.527 0.019 0.000 0.301 101 F C 1.407 177.258 175.800 0.085 0.000 1.079 101 F CA 1.013 59.117 58.000 0.174 0.000 1.303 101 F CB -0.376 38.730 39.000 0.176 0.000 1.024 101 F HN 0.208 nan 8.300 nan 0.000 0.494 102 K N 0.139 120.090 120.400 -0.747 0.000 2.217 102 K HA -0.013 4.319 4.320 0.019 0.000 0.202 102 K C 1.491 177.957 176.600 -0.222 0.000 1.051 102 K CA 1.652 57.623 56.287 -0.527 0.000 0.952 102 K CB -0.337 31.787 32.500 -0.628 0.000 0.736 102 K HN 0.568 nan 8.250 nan 0.000 0.453 103 T N -2.519 111.910 114.554 -0.208 0.000 3.058 103 T HA 0.127 4.488 4.350 0.019 0.000 0.278 103 T C 0.966 175.562 174.700 -0.173 0.000 0.974 103 T CA -0.591 61.412 62.100 -0.162 0.000 0.893 103 T CB -1.009 67.761 68.868 -0.165 0.000 1.138 103 T HN 0.262 nan 8.240 nan 0.000 0.529 104 C N 1.631 120.812 119.300 -0.198 0.000 2.580 104 C HA 0.549 5.021 4.460 0.019 0.000 0.371 104 C C 0.744 175.682 174.990 -0.087 0.000 1.308 104 C CA -1.301 57.572 59.018 -0.243 0.000 2.428 104 C CB -0.409 27.111 27.740 -0.367 0.000 2.529 104 C HN 0.633 nan 8.230 nan 0.000 0.657 105 N N 0.350 119.010 118.700 -0.066 0.000 2.444 105 N HA 0.430 5.182 4.740 0.019 0.000 0.271 105 N C -1.216 174.321 175.510 0.045 0.000 1.069 105 N CA -0.341 52.705 53.050 -0.007 0.000 0.965 105 N CB 0.929 39.407 38.487 -0.016 0.000 1.092 105 N HN 0.660 nan 8.380 nan 0.000 0.476 106 V N 5.322 125.269 119.914 0.055 0.000 2.357 106 V HA 0.409 4.541 4.120 0.019 0.000 0.284 106 V C 0.125 176.248 176.094 0.048 0.000 1.018 106 V CA -0.654 61.690 62.300 0.074 0.000 0.841 106 V CB 1.290 33.174 31.823 0.102 0.000 0.991 106 V HN 0.589 nan 8.190 nan 0.000 0.437 107 L N 5.297 126.541 121.223 0.034 0.000 2.341 107 L HA 0.711 5.062 4.340 0.019 0.000 0.278 107 L C -0.914 175.947 176.870 -0.015 0.000 1.005 107 L CA -0.726 54.121 54.840 0.011 0.000 0.818 107 L CB 2.290 44.353 42.059 0.008 0.000 1.259 107 L HN 0.388 nan 8.230 nan 0.000 0.418 108 V N 2.626 122.519 119.914 -0.035 0.000 2.483 108 V HA 0.580 4.712 4.120 0.019 0.000 0.297 108 V C 0.034 176.079 176.094 -0.083 0.000 1.027 108 V CA -0.441 61.801 62.300 -0.096 0.000 0.855 108 V CB 1.617 33.353 31.823 -0.145 0.000 0.995 108 V HN 0.815 nan 8.190 nan 0.000 0.424 109 A N 6.509 129.273 122.820 -0.094 0.000 3.248 109 A HA 0.737 5.069 4.320 0.019 0.000 0.315 109 A C -0.675 176.860 177.584 -0.082 0.000 0.974 109 A CA -0.188 51.808 52.037 -0.068 0.000 0.939 109 A CB 0.015 18.987 19.000 -0.047 0.000 1.061 109 A HN 0.717 nan 8.150 nan 0.000 0.481 110 L N 0.626 121.787 121.223 -0.104 0.000 2.322 110 L HA 0.585 4.936 4.340 0.019 0.000 0.281 110 L C 0.067 176.903 176.870 -0.057 0.000 1.014 110 L CA -0.264 54.512 54.840 -0.106 0.000 0.815 110 L CB 2.000 43.947 42.059 -0.188 0.000 1.247 110 L HN 0.553 nan 8.230 nan 0.000 0.421 111 E N 1.530 121.704 120.200 -0.043 0.000 2.393 111 E HA 0.373 4.734 4.350 0.019 0.000 0.265 111 E C -1.113 175.475 176.600 -0.020 0.000 0.941 111 E CA -1.015 55.371 56.400 -0.023 0.000 0.801 111 E CB 1.661 31.348 29.700 -0.021 0.000 1.313 111 E HN 0.424 nan 8.360 nan 0.000 0.435 112 Q N 1.201 120.997 119.800 -0.008 0.000 2.421 112 Q HA 0.000 4.352 4.340 0.019 0.000 0.255 112 Q C -0.188 175.805 176.000 -0.011 0.000 1.013 112 Q CA 0.171 55.970 55.803 -0.006 0.000 0.895 112 Q CB 0.544 29.285 28.738 0.006 0.000 1.271 112 Q HN 0.471 nan 8.270 nan 0.000 0.460 113 Q N 0.976 120.771 119.800 -0.009 0.000 2.333 113 Q HA -0.052 4.299 4.340 0.019 0.000 0.299 113 Q C -0.278 175.722 176.000 -0.000 0.000 1.067 113 Q CA 0.102 55.903 55.803 -0.003 0.000 0.943 113 Q CB 0.575 29.327 28.738 0.023 0.000 1.233 113 Q HN 0.594 nan 8.270 nan 0.000 0.401 114 S N 4.406 120.100 115.700 -0.010 0.000 2.575 114 S HA 0.028 4.510 4.470 0.019 0.000 0.295 114 S C -1.760 172.829 174.600 -0.019 0.000 1.267 114 S CA -1.039 57.152 58.200 -0.015 0.000 1.074 114 S CB 0.530 63.718 63.200 -0.020 0.000 0.829 114 S HN 0.571 nan 8.310 nan 0.000 0.497 115 P HA -0.038 nan 4.420 nan 0.000 0.220 115 P C 0.628 177.899 177.300 -0.049 0.000 1.148 115 P CA 0.883 63.965 63.100 -0.031 0.000 0.803 115 P CB 0.062 31.749 31.700 -0.021 0.000 0.782 116 D N -0.825 119.551 120.400 -0.039 0.000 2.178 116 D HA -0.075 4.577 4.640 0.019 0.000 0.202 116 D C 1.980 178.247 176.300 -0.055 0.000 0.974 116 D CA 0.880 54.854 54.000 -0.043 0.000 0.841 116 D CB -0.559 40.222 40.800 -0.030 0.000 0.953 116 D HN 0.221 nan 8.370 nan 0.000 0.478 117 I N 0.989 121.527 120.570 -0.053 0.000 2.193 117 I HA -0.184 3.998 4.170 0.019 0.000 0.240 117 I C 2.496 178.540 176.117 -0.121 0.000 1.084 117 I CA 0.829 62.092 61.300 -0.061 0.000 1.365 117 I CB -0.304 37.675 38.000 -0.036 0.000 1.064 117 I HN -0.088 nan 8.210 nan 0.000 0.410 118 A N 1.474 124.207 122.820 -0.145 0.000 1.903 118 A HA -0.341 3.991 4.320 0.019 0.000 0.219 118 A C 2.200 179.513 177.584 -0.453 0.000 1.191 118 A CA 2.593 54.398 52.037 -0.388 0.000 0.638 118 A CB -0.972 17.914 19.000 -0.190 0.000 0.823 118 A HN 0.636 nan 8.150 nan 0.000 0.451 119 Q N 0.011 119.675 119.800 -0.225 0.000 2.170 119 Q HA -0.164 4.188 4.340 0.019 0.000 0.203 119 Q C 1.962 177.878 176.000 -0.141 0.000 0.976 119 Q CA 2.121 57.827 55.803 -0.161 0.000 0.858 119 Q CB -1.629 27.054 28.738 -0.091 0.000 0.907 119 Q HN 0.910 nan 8.270 nan 0.000 0.433 120 C N -2.630 116.593 119.300 -0.129 0.000 2.674 120 C HA 0.429 4.900 4.460 0.019 0.000 0.276 120 C C 2.145 177.085 174.990 -0.084 0.000 1.300 120 C CA -0.141 58.827 59.018 -0.084 0.000 1.732 120 C CB -0.513 27.196 27.740 -0.053 0.000 2.076 120 C HN 0.326 nan 8.230 nan 0.000 0.548 121 V N 1.921 121.755 119.914 -0.134 0.000 2.374 121 V HA 0.013 4.145 4.120 0.019 0.000 0.241 121 V C 2.359 178.445 176.094 -0.012 0.000 1.034 121 V CA 2.509 64.771 62.300 -0.062 0.000 1.037 121 V CB -0.568 31.249 31.823 -0.009 0.000 0.682 121 V HN 0.833 nan 8.190 nan 0.000 0.463 122 H N -3.182 115.870 119.070 -0.030 0.000 3.794 122 H HA 0.335 4.902 4.556 0.019 0.000 0.258 122 H C 0.456 175.782 175.328 -0.003 0.000 1.120 122 H CA -0.594 55.443 56.048 -0.017 0.000 1.166 122 H CB -0.249 29.493 29.762 -0.034 0.000 1.517 122 H HN 0.268 nan 8.280 nan 0.000 0.615 123 L N 3.417 124.492 121.223 -0.247 0.000 2.513 123 L HA 0.096 4.448 4.340 0.019 0.000 0.272 123 L C 0.078 176.941 176.870 -0.012 0.000 1.187 123 L CA 0.952 55.743 54.840 -0.081 0.000 0.895 123 L CB 0.109 42.080 42.059 -0.146 0.000 1.147 123 L HN 0.482 nan 8.230 nan 0.000 0.483 124 D N 1.874 122.293 120.400 0.032 0.000 3.077 124 D HA -0.222 4.429 4.640 0.019 0.000 0.217 124 D C 0.283 176.604 176.300 0.035 0.000 1.162 124 D CA 0.948 54.966 54.000 0.029 0.000 0.943 124 D CB -0.419 40.388 40.800 0.012 0.000 1.122 124 D HN 0.588 nan 8.370 nan 0.000 0.413 125 R N 0.592 121.122 120.500 0.051 0.000 2.500 125 R HA 0.309 4.660 4.340 0.019 0.000 0.277 125 R C 0.676 177.016 176.300 0.066 0.000 1.026 125 R CA -0.615 55.518 56.100 0.056 0.000 1.058 125 R CB 1.040 31.377 30.300 0.062 0.000 1.078 125 R HN 0.050 nan 8.270 nan 0.000 0.509 126 N N 1.530 120.265 118.700 0.059 0.000 2.520 126 N HA -0.085 4.667 4.740 0.019 0.000 0.273 126 N C 0.623 176.179 175.510 0.077 0.000 1.155 126 N CA 0.182 53.268 53.050 0.060 0.000 0.967 126 N CB 1.216 39.733 38.487 0.050 0.000 1.092 126 N HN 0.667 nan 8.380 nan 0.000 0.457 127 E N 2.471 122.720 120.200 0.081 0.000 2.097 127 E HA -0.278 4.083 4.350 0.019 0.000 0.196 127 E C 1.275 177.939 176.600 0.108 0.000 1.000 127 E CA 1.416 57.879 56.400 0.106 0.000 0.804 127 E CB 0.035 29.787 29.700 0.086 0.000 0.740 127 E HN 0.766 nan 8.360 nan 0.000 0.454 128 E N 0.085 120.333 120.200 0.080 0.000 2.118 128 E HA -0.224 4.137 4.350 0.019 0.000 0.195 128 E C 0.625 177.281 176.600 0.093 0.000 0.992 128 E CA 1.550 57.998 56.400 0.081 0.000 0.804 128 E CB 0.011 29.750 29.700 0.065 0.000 0.741 128 E HN 0.148 nan 8.360 nan 0.000 0.458 129 D N -0.171 120.280 120.400 0.085 0.000 2.491 129 D HA 0.073 4.724 4.640 0.019 0.000 0.228 129 D C -0.800 175.551 176.300 0.085 0.000 1.183 129 D CA -0.173 53.877 54.000 0.082 0.000 0.827 129 D CB 0.757 41.596 40.800 0.064 0.000 0.989 129 D HN -0.064 nan 8.370 nan 0.000 0.494 130 V N 0.660 120.637 119.914 0.106 0.000 2.694 130 V HA 0.298 4.430 4.120 0.019 0.000 0.306 130 V C 1.109 177.247 176.094 0.074 0.000 1.054 130 V CA 0.287 62.648 62.300 0.102 0.000 1.161 130 V CB 0.668 32.575 31.823 0.140 0.000 0.916 130 V HN 0.278 nan 8.190 nan 0.000 0.490 131 G N 4.906 113.735 108.800 0.049 0.000 2.527 131 G HA2 0.509 4.481 3.960 0.019 0.000 0.248 131 G HA3 0.509 4.481 3.960 0.019 0.000 0.248 131 G C 0.181 175.078 174.900 -0.005 0.000 1.231 131 G CA -0.116 45.004 45.100 0.034 0.000 0.838 131 G HN 1.544 nan 8.290 nan 0.000 0.570 132 A N 0.312 123.127 122.820 -0.009 0.000 2.565 132 A HA 0.430 4.762 4.320 0.019 0.000 0.237 132 A C 1.746 179.277 177.584 -0.088 0.000 1.053 132 A CA 0.631 52.605 52.037 -0.106 0.000 0.755 132 A CB 0.249 19.212 19.000 -0.060 0.000 0.980 132 A HN 1.407 nan 8.150 nan 0.000 0.506 133 G N 0.534 109.252 108.800 -0.137 0.000 2.679 133 G HA2 0.253 4.224 3.960 0.019 0.000 0.212 133 G HA3 0.253 4.224 3.960 0.019 0.000 0.212 133 G C 0.286 175.143 174.900 -0.072 0.000 1.137 133 G CA 1.151 46.189 45.100 -0.103 0.000 0.787 133 G HN 0.861 nan 8.290 nan 0.000 0.534 134 D N -2.107 118.254 120.400 -0.065 0.000 2.710 134 D HA 0.170 4.822 4.640 0.019 0.000 0.276 134 D C -0.226 176.077 176.300 0.006 0.000 1.267 134 D CA -0.651 53.331 54.000 -0.029 0.000 0.772 134 D CB 0.379 41.158 40.800 -0.035 0.000 1.299 134 D HN 0.181 nan 8.370 nan 0.000 0.421 135 Q N 0.287 120.103 119.800 0.027 0.000 2.471 135 Q HA 0.588 4.940 4.340 0.019 0.000 0.223 135 Q C 0.290 176.328 176.000 0.063 0.000 1.045 135 Q CA -0.282 55.557 55.803 0.061 0.000 0.956 135 Q CB 0.881 29.644 28.738 0.043 0.000 1.249 135 Q HN 0.594 nan 8.270 nan 0.000 0.549 136 G N -0.198 108.657 108.800 0.092 0.000 2.352 136 G HA2 0.343 4.314 3.960 0.019 0.000 0.302 136 G HA3 0.343 4.314 3.960 0.019 0.000 0.302 136 G C -1.717 173.235 174.900 0.087 0.000 1.370 136 G CA -0.608 44.539 45.100 0.078 0.000 0.918 136 G HN 0.918 nan 8.290 nan 0.000 0.610 137 L N -2.696 118.554 121.223 0.044 0.000 2.362 137 L HA 1.029 5.381 4.340 0.019 0.000 0.271 137 L C -0.455 176.382 176.870 -0.055 0.000 1.002 137 L CA -1.161 53.651 54.840 -0.048 0.000 0.818 137 L CB 2.157 44.152 42.059 -0.107 0.000 1.298 137 L HN 0.541 nan 8.230 nan 0.000 0.420 138 M N 2.406 121.909 119.600 -0.161 0.000 2.433 138 M HA 0.638 5.129 4.480 0.019 0.000 0.290 138 M C -1.253 174.917 176.300 -0.216 0.000 1.173 138 M CA 0.114 55.374 55.300 -0.066 0.000 0.905 138 M CB 2.378 35.028 32.600 0.084 0.000 1.692 138 M HN 0.424 nan 8.290 nan 0.000 0.462 139 F N -0.148 119.864 119.950 0.103 0.000 2.522 139 F HA 0.896 5.434 4.527 0.019 0.000 0.324 139 F C 0.727 176.639 175.800 0.187 0.000 1.077 139 F CA -0.797 57.283 58.000 0.134 0.000 0.944 139 F CB 2.204 41.290 39.000 0.143 0.000 1.175 139 F HN 0.619 nan 8.300 nan 0.000 0.468 140 G N 0.776 109.772 108.800 0.327 0.000 2.448 140 G HA2 0.546 4.517 3.960 0.019 0.000 0.324 140 G HA3 0.546 4.517 3.960 0.019 0.000 0.324 140 G C -2.554 172.407 174.900 0.102 0.000 1.203 140 G CA -0.619 44.606 45.100 0.208 0.000 0.954 140 G HN 0.564 nan 8.290 nan 0.000 0.480 141 Y N 0.517 120.620 120.300 -0.329 0.000 2.504 141 Y HA 0.691 5.250 4.550 0.015 0.000 0.344 141 Y C -0.561 175.144 175.900 -0.325 0.000 1.023 141 Y CA -0.754 57.039 58.100 -0.512 0.000 1.020 141 Y CB 2.192 40.031 38.460 -1.036 0.000 1.282 141 Y HN 0.935 nan 8.280 nan 0.000 0.454 142 A N 2.981 125.275 122.820 -0.876 0.000 2.572 142 A HA 0.737 5.069 4.320 0.019 0.000 0.295 142 A C -1.351 175.704 177.584 -0.882 0.000 1.072 142 A CA -0.377 51.275 52.037 -0.642 0.000 0.691 142 A CB 1.859 20.693 19.000 -0.277 0.000 1.291 142 A HN 0.778 nan 8.150 nan 0.000 0.404 143 T N -0.089 114.138 114.554 -0.545 0.000 2.952 143 T HA 0.458 4.819 4.350 0.019 0.000 0.305 143 T C -0.280 174.291 174.700 -0.214 0.000 1.064 143 T CA 0.112 61.961 62.100 -0.417 0.000 1.008 143 T CB 1.246 69.856 68.868 -0.430 0.000 1.078 143 T HN 0.789 nan 8.240 nan 0.000 0.459 144 D N 2.946 123.251 120.400 -0.158 0.000 2.371 144 D HA -0.084 4.567 4.640 0.019 0.000 0.234 144 D C 1.206 177.473 176.300 -0.055 0.000 1.049 144 D CA 0.283 54.232 54.000 -0.086 0.000 0.907 144 D CB 0.022 40.784 40.800 -0.063 0.000 0.891 144 D HN 0.909 nan 8.370 nan 0.000 0.531 145 E N 0.438 120.594 120.200 -0.073 0.000 2.274 145 E HA -0.097 4.264 4.350 0.019 0.000 0.194 145 E C 0.250 176.851 176.600 0.002 0.000 0.996 145 E CA 0.733 57.116 56.400 -0.029 0.000 0.840 145 E CB -0.264 29.416 29.700 -0.034 0.000 0.772 145 E HN 0.294 nan 8.360 nan 0.000 0.491 146 T N -2.652 111.900 114.554 -0.002 0.000 2.916 146 T HA 0.248 4.609 4.350 0.019 0.000 0.292 146 T C 0.639 175.353 174.700 0.023 0.000 1.055 146 T CA -0.917 61.199 62.100 0.026 0.000 1.009 146 T CB 2.054 70.948 68.868 0.044 0.000 1.118 146 T HN -0.168 nan 8.240 nan 0.000 0.497 147 E N 0.929 121.149 120.200 0.033 0.000 2.097 147 E HA -0.168 4.194 4.350 0.019 0.000 0.196 147 E C 1.900 178.521 176.600 0.036 0.000 1.000 147 E CA 1.599 58.017 56.400 0.029 0.000 0.804 147 E CB 0.037 29.754 29.700 0.029 0.000 0.740 147 E HN 0.888 nan 8.360 nan 0.000 0.454 148 E N -0.071 120.161 120.200 0.052 0.000 2.511 148 E HA -0.071 4.291 4.350 0.019 0.000 0.196 148 E C 0.528 177.179 176.600 0.084 0.000 1.066 148 E CA 0.378 56.822 56.400 0.074 0.000 0.871 148 E CB -0.656 29.102 29.700 0.096 0.000 0.863 148 E HN 0.150 nan 8.360 nan 0.000 0.520 149 C N 0.790 120.118 119.300 0.046 0.000 4.529 149 C HA -0.133 4.338 4.460 0.019 0.000 0.296 149 C C 0.164 175.170 174.990 0.027 0.000 1.353 149 C CA 0.482 59.503 59.018 0.005 0.000 2.011 149 C CB -2.407 25.331 27.740 -0.005 0.000 1.235 149 C HN 0.507 nan 8.230 nan 0.000 0.784 150 M N -0.275 119.368 119.600 0.071 0.000 2.644 150 M HA 0.509 5.001 4.480 0.019 0.000 0.304 150 M C -2.427 173.900 176.300 0.045 0.000 1.215 150 M CA -2.373 53.017 55.300 0.150 0.000 0.871 150 M CB 1.497 34.250 32.600 0.255 0.000 1.740 150 M HN -0.248 nan 8.290 nan 0.000 0.464 151 P HA 0.063 nan 4.420 nan 0.000 0.268 151 P C 0.761 178.075 177.300 0.022 0.000 1.205 151 P CA -0.254 62.729 63.100 -0.195 0.000 0.771 151 P CB 0.481 31.871 31.700 -0.517 0.000 0.858 152 L N 3.925 125.171 121.223 0.039 0.000 2.083 152 L HA -0.165 4.186 4.340 0.019 0.000 0.209 152 L C 2.161 179.086 176.870 0.091 0.000 1.083 152 L CA 2.617 57.479 54.840 0.038 0.000 0.752 152 L CB -1.605 40.398 42.059 -0.093 0.000 0.899 152 L HN 0.476 nan 8.230 nan 0.000 0.433 153 T N -2.383 112.300 114.554 0.214 0.000 2.652 153 T HA -0.269 4.093 4.350 0.019 0.000 0.267 153 T C 1.903 176.712 174.700 0.183 0.000 1.039 153 T CA 1.750 64.008 62.100 0.263 0.000 1.153 153 T CB -0.871 68.311 68.868 0.522 0.000 0.863 153 T HN 0.246 nan 8.240 nan 0.000 0.428 154 I N 0.969 121.654 120.570 0.193 0.000 2.286 154 I HA 0.021 4.203 4.170 0.019 0.000 0.245 154 I C 2.064 178.143 176.117 -0.064 0.000 1.104 154 I CA 0.494 61.815 61.300 0.034 0.000 1.397 154 I CB -0.508 37.570 38.000 0.130 0.000 1.072 154 I HN 0.172 nan 8.210 nan 0.000 0.417 155 I N 0.269 120.902 120.570 0.105 0.000 2.179 155 I HA -0.282 3.900 4.170 0.019 0.000 0.242 155 I C 2.556 178.759 176.117 0.143 0.000 1.088 155 I CA 1.570 62.975 61.300 0.174 0.000 1.357 155 I CB -1.397 36.703 38.000 0.167 0.000 1.051 155 I HN 0.243 nan 8.210 nan 0.000 0.409 156 L N 0.541 121.825 121.223 0.101 0.000 2.042 156 L HA -0.212 4.140 4.340 0.019 0.000 0.210 156 L C 2.812 179.746 176.870 0.107 0.000 1.076 156 L CA 1.481 56.380 54.840 0.098 0.000 0.749 156 L CB -0.748 41.355 42.059 0.073 0.000 0.893 156 L HN 0.202 nan 8.230 nan 0.000 0.432 157 A N -0.750 122.113 122.820 0.071 0.000 1.908 157 A HA -0.253 4.078 4.320 0.019 0.000 0.218 157 A C 2.100 179.775 177.584 0.150 0.000 1.181 157 A CA 1.644 53.725 52.037 0.072 0.000 0.627 157 A CB -0.775 18.230 19.000 0.008 0.000 0.818 157 A HN 0.415 nan 8.150 nan 0.000 0.445 158 H N 0.049 119.227 119.070 0.180 0.000 2.319 158 H HA -0.075 4.492 4.556 0.019 0.000 0.299 158 H C 1.995 177.434 175.328 0.186 0.000 1.092 158 H CA 1.784 57.969 56.048 0.228 0.000 1.302 158 H CB -0.358 29.543 29.762 0.232 0.000 1.373 158 H HN 0.541 nan 8.280 nan 0.000 0.497 159 K N 0.326 120.873 120.400 0.246 0.000 2.147 159 K HA -0.070 4.262 4.320 0.019 0.000 0.205 159 K C 2.416 179.077 176.600 0.102 0.000 1.049 159 K CA 0.677 57.034 56.287 0.116 0.000 0.936 159 K CB -0.077 32.480 32.500 0.095 0.000 0.722 159 K HN 0.141 nan 8.250 nan 0.000 0.446 160 L N 1.215 122.520 121.223 0.137 0.000 2.046 160 L HA -0.211 4.140 4.340 0.019 0.000 0.208 160 L C 2.068 179.021 176.870 0.137 0.000 1.077 160 L CA 1.023 55.939 54.840 0.126 0.000 0.747 160 L CB -0.480 41.662 42.059 0.138 0.000 0.896 160 L HN 0.246 nan 8.230 nan 0.000 0.432 161 N N 0.186 119.006 118.700 0.200 0.000 2.142 161 N HA -0.140 4.612 4.740 0.019 0.000 0.186 161 N C 1.907 177.558 175.510 0.236 0.000 1.023 161 N CA 1.522 54.721 53.050 0.249 0.000 0.852 161 N CB -0.160 38.533 38.487 0.345 0.000 0.998 161 N HN 0.317 nan 8.380 nan 0.000 0.424 162 A N 1.461 124.353 122.820 0.120 0.000 1.933 162 A HA -0.147 4.185 4.320 0.019 0.000 0.218 162 A C 2.290 179.817 177.584 -0.094 0.000 1.175 162 A CA 1.428 53.338 52.037 -0.213 0.000 0.628 162 A CB -0.406 18.268 19.000 -0.543 0.000 0.814 162 A HN 0.162 nan 8.150 nan 0.000 0.444 163 R N -0.291 120.189 120.500 -0.033 0.000 2.081 163 R HA -0.012 4.340 4.340 0.019 0.000 0.235 163 R C 2.051 178.333 176.300 -0.029 0.000 1.131 163 R CA 2.161 58.245 56.100 -0.026 0.000 0.960 163 R CB -0.604 29.698 30.300 0.005 0.000 0.856 163 R HN 0.553 nan 8.270 nan 0.000 0.436 164 M N -0.418 119.180 119.600 -0.004 0.000 2.117 164 M HA -0.092 4.399 4.480 0.019 0.000 0.262 164 M C 2.272 178.529 176.300 -0.071 0.000 1.065 164 M CA 1.907 57.181 55.300 -0.043 0.000 1.114 164 M CB -0.377 32.219 32.600 -0.007 0.000 1.361 164 M HN 0.338 nan 8.290 nan 0.000 0.408 165 A N 0.568 123.377 122.820 -0.019 0.000 1.908 165 A HA -0.213 4.119 4.320 0.019 0.000 0.218 165 A C 1.677 179.218 177.584 -0.072 0.000 1.181 165 A CA 2.176 54.196 52.037 -0.029 0.000 0.627 165 A CB -0.807 18.235 19.000 0.069 0.000 0.818 165 A HN 0.412 nan 8.150 nan 0.000 0.445 166 D N 0.129 120.486 120.400 -0.073 0.000 2.097 166 D HA -0.121 4.530 4.640 0.019 0.000 0.195 166 D C 1.903 178.149 176.300 -0.091 0.000 0.989 166 D CA 1.153 55.104 54.000 -0.080 0.000 0.827 166 D CB -0.384 40.371 40.800 -0.075 0.000 0.966 166 D HN 0.469 nan 8.370 nan 0.000 0.456 167 L N 0.211 121.372 121.223 -0.104 0.000 2.217 167 L HA -0.022 4.330 4.340 0.019 0.000 0.211 167 L C 2.544 179.306 176.870 -0.180 0.000 1.107 167 L CA 0.501 55.263 54.840 -0.130 0.000 0.783 167 L CB -0.262 41.715 42.059 -0.138 0.000 0.919 167 L HN -0.015 nan 8.230 nan 0.000 0.442 168 R N 0.814 121.198 120.500 -0.194 0.000 2.073 168 R HA -0.148 4.204 4.340 0.019 0.000 0.234 168 R C 2.403 178.611 176.300 -0.154 0.000 1.134 168 R CA 1.439 57.413 56.100 -0.211 0.000 0.952 168 R CB -0.046 30.134 30.300 -0.201 0.000 0.850 168 R HN 0.208 nan 8.270 nan 0.000 0.433 169 R N 0.043 120.466 120.500 -0.127 0.000 2.115 169 R HA -0.034 4.317 4.340 0.019 0.000 0.226 169 R C 2.423 178.671 176.300 -0.086 0.000 1.100 169 R CA 1.495 57.531 56.100 -0.106 0.000 0.980 169 R CB -0.022 30.214 30.300 -0.106 0.000 0.875 169 R HN 0.376 nan 8.270 nan 0.000 0.445 170 S N -0.895 114.754 115.700 -0.084 0.000 2.461 170 S HA 0.047 4.528 4.470 0.019 0.000 0.228 170 S C 1.542 176.104 174.600 -0.063 0.000 1.005 170 S CA 0.625 58.785 58.200 -0.066 0.000 0.942 170 S CB 0.372 63.535 63.200 -0.061 0.000 0.776 170 S HN 0.480 nan 8.310 nan 0.000 0.514 171 G N 0.700 109.450 108.800 -0.083 0.000 2.143 171 G HA2 -0.247 3.724 3.960 0.019 0.000 0.249 171 G HA3 -0.247 3.724 3.960 0.019 0.000 0.249 171 G C 0.436 175.293 174.900 -0.071 0.000 0.981 171 G CA 0.387 45.442 45.100 -0.075 0.000 0.665 171 G HN 0.580 nan 8.290 nan 0.000 0.528 172 L N -0.253 120.921 121.223 -0.082 0.000 2.056 172 L HA 0.355 4.706 4.340 0.019 0.000 0.207 172 L C 1.428 178.246 176.870 -0.087 0.000 1.078 172 L CA 1.877 56.680 54.840 -0.062 0.000 0.749 172 L CB 0.014 42.040 42.059 -0.055 0.000 0.901 172 L HN 0.354 nan 8.230 nan 0.000 0.433 173 L N 1.385 122.479 121.223 -0.216 0.000 2.502 173 L HA 0.307 4.659 4.340 0.019 0.000 0.247 173 L C -1.670 174.828 176.870 -0.620 0.000 1.180 173 L CA -1.006 53.549 54.840 -0.475 0.000 0.956 173 L CB 0.880 42.530 42.059 -0.681 0.000 1.282 173 L HN 0.015 nan 8.230 nan 0.000 0.470 174 P HA -0.113 nan 4.420 nan 0.000 0.237 174 P C 1.191 178.433 177.300 -0.096 0.000 1.178 174 P CA 0.657 63.659 63.100 -0.163 0.000 0.766 174 P CB 0.041 31.726 31.700 -0.025 0.000 0.876 175 W N -0.372 120.934 121.300 0.009 0.000 2.800 175 W HA 0.173 4.844 4.660 0.019 0.000 0.249 175 W C 0.184 176.720 176.519 0.029 0.000 1.294 175 W CA -0.492 56.869 57.345 0.027 0.000 1.402 175 W CB -1.336 28.145 29.460 0.035 0.000 1.126 175 W HN -0.220 nan 8.180 nan 0.000 0.652 176 L N 2.580 123.541 121.223 -0.438 0.000 2.453 176 L HA 0.198 4.550 4.340 0.019 0.000 0.272 176 L C 0.807 177.583 176.870 -0.158 0.000 1.182 176 L CA 0.425 55.057 54.840 -0.346 0.000 0.858 176 L CB 0.306 42.046 42.059 -0.533 0.000 1.120 176 L HN -0.173 nan 8.230 nan 0.000 0.474 177 R N 3.250 123.684 120.500 -0.110 0.000 2.856 177 R HA 0.339 4.691 4.340 0.019 0.000 0.258 177 R C -1.707 174.474 176.300 -0.197 0.000 1.066 177 R CA -1.621 54.388 56.100 -0.151 0.000 1.045 177 R CB 0.881 31.124 30.300 -0.095 0.000 1.178 177 R HN 0.281 nan 8.270 nan 0.000 0.499 178 P HA -0.096 nan 4.420 nan 0.000 0.221 178 P C -0.370 176.895 177.300 -0.059 0.000 1.150 178 P CA 1.014 63.957 63.100 -0.261 0.000 0.800 178 P CB 0.138 31.494 31.700 -0.574 0.000 0.787 179 D N 0.467 120.881 120.400 0.023 0.000 2.343 179 D HA 0.233 4.885 4.640 0.019 0.000 0.255 179 D C -0.336 176.003 176.300 0.066 0.000 1.187 179 D CA 0.080 54.157 54.000 0.128 0.000 0.875 179 D CB 0.188 41.115 40.800 0.210 0.000 1.136 179 D HN 0.017 nan 8.370 nan 0.000 0.469 180 S N 2.439 118.254 115.700 0.192 0.000 2.556 180 S HA 0.710 5.191 4.470 0.019 0.000 0.271 180 S C -0.835 173.942 174.600 0.295 0.000 1.135 180 S CA -1.075 57.259 58.200 0.223 0.000 0.858 180 S CB 1.970 65.256 63.200 0.144 0.000 1.114 180 S HN 0.362 nan 8.310 nan 0.000 0.468 181 K N 0.944 121.522 120.400 0.297 0.000 2.464 181 K HA 0.741 5.072 4.320 0.019 0.000 0.253 181 K C -1.097 175.622 176.600 0.198 0.000 0.933 181 K CA -0.704 55.725 56.287 0.237 0.000 0.801 181 K CB 2.365 35.011 32.500 0.243 0.000 1.271 181 K HN 0.928 nan 8.250 nan 0.000 0.430 182 T N -1.177 113.473 114.554 0.159 0.000 2.906 182 T HA 0.483 4.844 4.350 0.019 0.000 0.295 182 T C -1.069 173.699 174.700 0.114 0.000 1.075 182 T CA -0.844 61.344 62.100 0.146 0.000 1.005 182 T CB 2.174 71.133 68.868 0.151 0.000 1.136 182 T HN 0.555 nan 8.240 nan 0.000 0.498 183 Q N 1.099 120.964 119.800 0.109 0.000 2.295 183 Q HA 0.605 4.957 4.340 0.019 0.000 0.268 183 Q C -2.214 173.843 176.000 0.094 0.000 1.010 183 Q CA -0.780 55.076 55.803 0.088 0.000 0.856 183 Q CB 2.359 31.139 28.738 0.069 0.000 1.349 183 Q HN 0.724 nan 8.270 nan 0.000 0.412 184 V N 2.721 122.691 119.914 0.094 0.000 2.483 184 V HA 0.498 4.629 4.120 0.019 0.000 0.297 184 V C -0.553 175.607 176.094 0.111 0.000 1.027 184 V CA -0.562 61.795 62.300 0.094 0.000 0.855 184 V CB 1.981 33.858 31.823 0.091 0.000 0.995 184 V HN 0.820 nan 8.190 nan 0.000 0.424 185 T N 4.558 119.170 114.554 0.096 0.000 2.756 185 T HA 0.564 4.925 4.350 0.019 0.000 0.290 185 T C -0.230 174.524 174.700 0.090 0.000 0.985 185 T CA -0.300 61.862 62.100 0.103 0.000 0.955 185 T CB 1.395 70.309 68.868 0.076 0.000 0.930 185 T HN 0.349 nan 8.240 nan 0.000 0.451 186 V N 3.923 123.898 119.914 0.101 0.000 2.483 186 V HA 0.398 4.529 4.120 0.019 0.000 0.295 186 V C 0.228 176.280 176.094 -0.068 0.000 1.035 186 V CA -0.934 61.323 62.300 -0.071 0.000 0.896 186 V CB 1.792 33.447 31.823 -0.280 0.000 0.986 186 V HN 0.809 nan 8.190 nan 0.000 0.447 187 Q N 3.033 122.746 119.800 -0.144 0.000 2.294 187 Q HA 0.389 4.740 4.340 0.019 0.000 0.257 187 Q C -1.759 174.053 176.000 -0.314 0.000 0.955 187 Q CA -0.239 55.483 55.803 -0.135 0.000 0.936 187 Q CB 0.671 29.395 28.738 -0.024 0.000 1.188 187 Q HN 0.702 nan 8.270 nan 0.000 0.420 188 Y N 2.695 122.732 120.300 -0.440 0.000 2.528 188 Y HA 0.412 4.975 4.550 0.021 0.000 0.335 188 Y C 0.313 175.987 175.900 -0.376 0.000 1.093 188 Y CA -0.958 56.836 58.100 -0.510 0.000 1.134 188 Y CB 1.750 39.609 38.460 -1.002 0.000 1.253 188 Y HN 0.615 nan 8.280 nan 0.000 0.478 189 M N 1.321 120.953 119.600 0.054 0.000 2.762 189 M HA 0.660 5.151 4.480 0.019 0.000 0.306 189 M C -1.460 174.994 176.300 0.257 0.000 1.223 189 M CA -0.896 54.492 55.300 0.147 0.000 0.896 189 M CB 2.236 34.914 32.600 0.129 0.000 1.684 189 M HN 0.676 nan 8.290 nan 0.000 0.491 190 Q N 0.044 120.007 119.800 0.272 0.000 2.399 190 Q HA 0.662 5.013 4.340 0.019 0.000 0.276 190 Q C -1.855 174.235 176.000 0.150 0.000 1.098 190 Q CA -0.910 55.039 55.803 0.243 0.000 0.827 190 Q CB 2.447 31.350 28.738 0.273 0.000 1.386 190 Q HN 0.733 nan 8.270 nan 0.000 0.443 191 D N 1.013 121.478 120.400 0.109 0.000 2.328 191 D HA 0.195 4.846 4.640 0.019 0.000 0.243 191 D C -0.997 175.334 176.300 0.052 0.000 1.324 191 D CA -0.271 53.771 54.000 0.070 0.000 0.966 191 D CB 0.112 40.945 40.800 0.056 0.000 1.324 191 D HN 0.650 nan 8.370 nan 0.000 0.549 192 N N 2.781 121.511 118.700 0.050 0.000 2.714 192 N HA -0.182 4.569 4.740 0.019 0.000 0.252 192 N C 1.100 176.642 175.510 0.053 0.000 1.014 192 N CA 1.815 54.891 53.050 0.044 0.000 0.735 192 N CB -1.078 37.426 38.487 0.028 0.000 0.924 192 N HN 0.892 nan 8.380 nan 0.000 0.540 193 G N -2.755 106.084 108.800 0.064 0.000 2.258 193 G HA2 -0.134 3.837 3.960 0.019 0.000 0.233 193 G HA3 -0.134 3.837 3.960 0.019 0.000 0.233 193 G C 0.328 175.246 174.900 0.031 0.000 1.006 193 G CA 0.578 45.723 45.100 0.076 0.000 0.620 193 G HN 1.162 nan 8.290 nan 0.000 0.511 194 A N -0.081 122.753 122.820 0.024 0.000 2.332 194 A HA 0.813 5.145 4.320 0.019 0.000 0.258 194 A C 0.557 178.160 177.584 0.032 0.000 1.087 194 A CA 0.429 52.461 52.037 -0.009 0.000 0.802 194 A CB 0.988 19.988 19.000 -0.000 0.000 1.042 194 A HN 1.907 nan 8.150 nan 0.000 0.489 195 V N -0.947 118.970 119.914 0.005 0.000 2.680 195 V HA 0.827 4.958 4.120 0.019 0.000 0.309 195 V C -0.894 175.295 176.094 0.158 0.000 1.052 195 V CA -0.723 61.639 62.300 0.103 0.000 0.908 195 V CB 1.232 33.038 31.823 -0.027 0.000 1.001 195 V HN 0.588 nan 8.190 nan 0.000 0.431 196 I N 5.186 125.916 120.570 0.267 0.000 2.468 196 I HA 0.552 4.734 4.170 0.019 0.000 0.284 196 I C -2.587 173.591 176.117 0.101 0.000 1.038 196 I CA -1.968 59.436 61.300 0.173 0.000 1.083 196 I CB 2.287 40.353 38.000 0.110 0.000 1.223 196 I HN 0.487 nan 8.210 nan 0.000 0.443 197 P HA 0.112 nan 4.420 nan 0.000 0.268 197 P C 0.417 177.609 177.300 -0.181 0.000 1.204 197 P CA 0.056 62.852 63.100 -0.506 0.000 0.768 197 P CB 1.176 32.504 31.700 -0.620 0.000 0.842 198 V N 3.365 123.156 119.914 -0.204 0.000 2.854 198 V HA 0.192 4.324 4.120 0.019 0.000 0.236 198 V C 0.939 177.100 176.094 0.112 0.000 1.157 198 V CA 1.102 63.409 62.300 0.011 0.000 1.187 198 V CB -0.231 31.583 31.823 -0.015 0.000 0.949 198 V HN 0.656 nan 8.190 nan 0.000 0.488 199 R N -0.792 119.688 120.500 -0.033 0.000 2.716 199 R HA 0.460 4.811 4.340 0.019 0.000 0.271 199 R C -1.858 174.401 176.300 -0.069 0.000 1.028 199 R CA -0.916 55.212 56.100 0.046 0.000 0.883 199 R CB 1.118 31.453 30.300 0.058 0.000 1.250 199 R HN -0.039 nan 8.270 nan 0.000 0.465 200 I N 3.024 123.585 120.570 -0.015 0.000 2.352 200 I HA 0.102 4.283 4.170 0.019 0.000 0.290 200 I C 1.315 177.419 176.117 -0.023 0.000 1.036 200 I CA -0.072 61.204 61.300 -0.040 0.000 1.336 200 I CB 0.596 38.579 38.000 -0.029 0.000 1.407 200 I HN 0.778 nan 8.210 nan 0.000 0.497 201 H N 5.747 124.766 119.070 -0.086 0.000 2.344 201 H HA 0.132 4.700 4.556 0.020 0.000 0.307 201 H C -0.325 174.943 175.328 -0.098 0.000 1.057 201 H CA 1.003 57.008 56.048 -0.070 0.000 1.373 201 H CB 1.016 30.757 29.762 -0.034 0.000 1.421 201 H HN 0.517 nan 8.280 nan 0.000 0.532 202 T N 1.402 116.013 114.554 0.095 0.000 2.993 202 T HA 0.481 4.843 4.350 0.019 0.000 0.312 202 T C -0.585 174.120 174.700 0.008 0.000 1.115 202 T CA -0.590 61.526 62.100 0.027 0.000 1.027 202 T CB 2.228 71.221 68.868 0.209 0.000 1.116 202 T HN 0.117 nan 8.240 nan 0.000 0.464 203 I N 2.432 122.973 120.570 -0.050 0.000 2.465 203 I HA 0.574 4.755 4.170 0.019 0.000 0.291 203 I C -0.693 175.516 176.117 0.154 0.000 1.014 203 I CA -1.137 60.195 61.300 0.053 0.000 1.093 203 I CB 2.063 40.101 38.000 0.064 0.000 1.267 203 I HN 0.275 nan 8.210 nan 0.000 0.431 204 V N 7.156 127.170 119.914 0.166 0.000 2.459 204 V HA 0.539 4.671 4.120 0.019 0.000 0.295 204 V C -0.164 176.042 176.094 0.185 0.000 1.029 204 V CA -0.486 61.930 62.300 0.195 0.000 0.874 204 V CB 2.014 33.919 31.823 0.137 0.000 0.985 204 V HN 0.466 nan 8.190 nan 0.000 0.438 205 I N 2.951 123.646 120.570 0.207 0.000 2.534 205 I HA 0.469 4.651 4.170 0.019 0.000 0.288 205 I C -0.402 175.858 176.117 0.238 0.000 1.077 205 I CA -0.168 61.258 61.300 0.210 0.000 1.051 205 I CB 2.270 40.392 38.000 0.204 0.000 1.234 205 I HN 0.509 nan 8.210 nan 0.000 0.425 206 S N 4.830 120.695 115.700 0.275 0.000 2.519 206 S HA 0.655 5.136 4.470 0.019 0.000 0.309 206 S C -0.914 173.963 174.600 0.462 0.000 1.100 206 S CA -0.588 57.849 58.200 0.395 0.000 1.059 206 S CB 2.294 65.714 63.200 0.366 0.000 1.008 206 S HN 0.399 nan 8.310 nan 0.000 0.478 207 V N 4.238 124.386 119.914 0.391 0.000 2.808 207 V HA 0.450 4.581 4.120 0.019 0.000 0.308 207 V C -0.557 175.316 176.094 -0.369 0.000 1.099 207 V CA -0.686 61.643 62.300 0.048 0.000 0.920 207 V CB 1.981 33.874 31.823 0.116 0.000 1.014 207 V HN 0.932 nan 8.190 nan 0.000 0.425 208 Q N 4.122 123.275 119.800 -1.078 0.000 2.361 208 Q HA 0.308 4.660 4.340 0.019 0.000 0.276 208 Q C -0.935 174.931 176.000 -0.224 0.000 1.022 208 Q CA 0.439 55.603 55.803 -1.066 0.000 0.898 208 Q CB 0.520 28.776 28.738 -0.803 0.000 1.246 208 Q HN 1.020 nan 8.270 nan 0.000 0.410 209 H N -0.040 118.992 119.070 -0.063 0.000 3.008 209 H HA 0.412 4.980 4.556 0.019 0.000 0.354 209 H C -1.032 174.376 175.328 0.134 0.000 1.252 209 H CA -1.127 55.016 56.048 0.158 0.000 1.117 209 H CB 0.362 30.292 29.762 0.280 0.000 1.857 209 H HN 0.718 nan 8.280 nan 0.000 0.547 210 N N -0.284 118.618 118.700 0.337 0.000 2.327 210 N HA 0.041 4.792 4.740 0.019 0.000 0.257 210 N C 0.122 175.790 175.510 0.264 0.000 1.281 210 N CA -0.385 52.799 53.050 0.223 0.000 0.942 210 N CB 0.405 39.011 38.487 0.197 0.000 1.199 210 N HN 0.852 nan 8.380 nan 0.000 0.532 211 E N -1.575 118.719 120.200 0.157 0.000 2.479 211 E HA 0.004 4.365 4.350 0.019 0.000 0.193 211 E C -0.175 176.479 176.600 0.091 0.000 1.049 211 E CA 0.157 56.635 56.400 0.130 0.000 0.870 211 E CB 0.103 29.854 29.700 0.084 0.000 0.944 211 E HN 0.536 nan 8.360 nan 0.000 0.492 212 D N 0.464 120.915 120.400 0.086 0.000 2.301 212 D HA 0.025 4.677 4.640 0.019 0.000 0.206 212 D C 0.541 176.831 176.300 -0.017 0.000 0.979 212 D CA 0.132 54.158 54.000 0.042 0.000 0.874 212 D CB 0.457 41.294 40.800 0.061 0.000 0.968 212 D HN 0.094 nan 8.370 nan 0.000 0.510 213 I N 1.668 122.200 120.570 -0.064 0.000 2.428 213 I HA 0.062 4.243 4.170 0.019 0.000 0.289 213 I C 0.583 176.524 176.117 -0.294 0.000 1.019 213 I CA -0.275 60.865 61.300 -0.267 0.000 1.351 213 I CB 1.066 38.705 38.000 -0.603 0.000 1.412 213 I HN -0.130 nan 8.210 nan 0.000 0.513 214 T N 4.509 118.891 114.554 -0.287 0.000 2.904 214 T HA 0.169 4.530 4.350 0.019 0.000 0.290 214 T C 1.109 175.616 174.700 -0.322 0.000 1.018 214 T CA -0.597 61.361 62.100 -0.236 0.000 1.075 214 T CB 0.915 69.688 68.868 -0.157 0.000 0.986 214 T HN 0.586 nan 8.240 nan 0.000 0.523 215 L N 1.280 122.358 121.223 -0.243 0.000 2.042 215 L HA -0.028 4.323 4.340 0.019 0.000 0.210 215 L C 2.447 179.201 176.870 -0.193 0.000 1.076 215 L CA 1.925 56.629 54.840 -0.226 0.000 0.749 215 L CB -1.150 40.834 42.059 -0.125 0.000 0.893 215 L HN 0.837 nan 8.230 nan 0.000 0.432 216 E N -0.690 119.420 120.200 -0.151 0.000 2.106 216 E HA -0.232 4.129 4.350 0.019 0.000 0.192 216 E C 2.139 178.657 176.600 -0.138 0.000 0.984 216 E CA 1.334 57.665 56.400 -0.116 0.000 0.806 216 E CB -0.172 29.477 29.700 -0.086 0.000 0.750 216 E HN 0.607 nan 8.360 nan 0.000 0.458 217 E N 0.163 120.248 120.200 -0.191 0.000 2.072 217 E HA -0.162 4.199 4.350 0.019 0.000 0.191 217 E C 1.939 178.384 176.600 -0.259 0.000 0.985 217 E CA 0.986 57.264 56.400 -0.203 0.000 0.801 217 E CB -0.001 29.558 29.700 -0.235 0.000 0.750 217 E HN 0.212 nan 8.360 nan 0.000 0.452 218 M N 0.004 119.324 119.600 -0.468 0.000 2.080 218 M HA -0.176 4.315 4.480 0.019 0.000 0.260 218 M C 2.435 178.671 176.300 -0.107 0.000 1.068 218 M CA 1.578 56.565 55.300 -0.522 0.000 1.109 218 M CB -0.249 31.928 32.600 -0.704 0.000 1.342 218 M HN 0.046 nan 8.290 nan 0.000 0.405 219 R N -0.483 119.954 120.500 -0.105 0.000 2.081 219 R HA -0.129 4.223 4.340 0.019 0.000 0.235 219 R C 2.360 178.646 176.300 -0.023 0.000 1.131 219 R CA 1.293 57.374 56.100 -0.031 0.000 0.960 219 R CB -0.434 29.842 30.300 -0.041 0.000 0.856 219 R HN 0.360 nan 8.270 nan 0.000 0.436 220 R N 0.707 121.183 120.500 -0.039 0.000 2.073 220 R HA -0.127 4.225 4.340 0.019 0.000 0.234 220 R C 2.112 178.423 176.300 0.018 0.000 1.134 220 R CA 1.673 57.756 56.100 -0.029 0.000 0.952 220 R CB -0.233 30.048 30.300 -0.031 0.000 0.850 220 R HN 0.238 nan 8.270 nan 0.000 0.433 221 A N 0.832 123.701 122.820 0.082 0.000 1.930 221 A HA -0.111 4.221 4.320 0.019 0.000 0.217 221 A C 1.994 179.666 177.584 0.147 0.000 1.175 221 A CA 0.845 52.980 52.037 0.163 0.000 0.627 221 A CB -0.337 18.883 19.000 0.367 0.000 0.815 221 A HN 0.259 nan 8.150 nan 0.000 0.443 222 L N -0.151 121.168 121.223 0.160 0.000 2.093 222 L HA -0.085 4.267 4.340 0.019 0.000 0.208 222 L C 2.327 179.243 176.870 0.077 0.000 1.085 222 L CA 2.151 57.077 54.840 0.142 0.000 0.755 222 L CB -0.834 41.326 42.059 0.168 0.000 0.904 222 L HN 0.497 nan 8.230 nan 0.000 0.435 223 K N -0.897 119.507 120.400 0.007 0.000 2.007 223 K HA -0.115 4.217 4.320 0.019 0.000 0.206 223 K C 1.902 178.479 176.600 -0.039 0.000 1.047 223 K CA 0.998 57.235 56.287 -0.082 0.000 0.937 223 K CB 0.226 32.580 32.500 -0.242 0.000 0.718 223 K HN 0.144 nan 8.250 nan 0.000 0.438 224 E N 0.460 120.648 120.200 -0.020 0.000 2.086 224 E HA -0.113 4.248 4.350 0.019 0.000 0.190 224 E C 1.974 178.585 176.600 0.017 0.000 0.975 224 E CA 1.205 57.601 56.400 -0.007 0.000 0.813 224 E CB 0.089 29.784 29.700 -0.008 0.000 0.768 224 E HN 0.408 nan 8.360 nan 0.000 0.457 225 Q N -0.155 119.665 119.800 0.034 0.000 2.391 225 Q HA 0.073 4.425 4.340 0.019 0.000 0.211 225 Q C 1.936 177.956 176.000 0.033 0.000 0.908 225 Q CA 0.236 56.058 55.803 0.033 0.000 0.920 225 Q CB 0.902 29.664 28.738 0.040 0.000 1.056 225 Q HN 0.016 nan 8.270 nan 0.000 0.523 226 V N -0.307 119.636 119.914 0.049 0.000 2.635 226 V HA -0.045 4.086 4.120 0.019 0.000 0.233 226 V C 1.881 178.018 176.094 0.072 0.000 1.097 226 V CA 0.619 62.953 62.300 0.057 0.000 1.134 226 V CB -0.239 31.628 31.823 0.074 0.000 0.841 226 V HN 0.201 nan 8.190 nan 0.000 0.496 227 I N 0.171 120.796 120.570 0.091 0.000 2.142 227 I HA -0.221 3.960 4.170 0.019 0.000 0.240 227 I C 2.724 178.903 176.117 0.104 0.000 1.078 227 I CA 1.706 63.080 61.300 0.123 0.000 1.343 227 I CB -0.378 37.733 38.000 0.186 0.000 1.046 227 I HN 0.194 nan 8.210 nan 0.000 0.405 228 R N 0.588 121.132 120.500 0.073 0.000 2.189 228 R HA -0.066 4.286 4.340 0.019 0.000 0.223 228 R C 2.203 178.532 176.300 0.048 0.000 1.092 228 R CA 1.141 57.277 56.100 0.059 0.000 0.989 228 R CB -0.291 30.027 30.300 0.030 0.000 0.876 228 R HN 0.380 nan 8.270 nan 0.000 0.457 229 A N 0.139 122.986 122.820 0.044 0.000 2.072 229 A HA 0.010 4.341 4.320 0.019 0.000 0.216 229 A C 2.017 179.625 177.584 0.041 0.000 1.156 229 A CA 0.727 52.784 52.037 0.033 0.000 0.701 229 A CB 0.290 19.303 19.000 0.022 0.000 0.816 229 A HN 0.094 nan 8.150 nan 0.000 0.458 230 V N -0.931 119.019 119.914 0.060 0.000 2.908 230 V HA 0.056 4.187 4.120 0.019 0.000 0.240 230 V C 0.621 176.769 176.094 0.090 0.000 1.117 230 V CA 0.535 62.876 62.300 0.068 0.000 1.133 230 V CB 0.536 32.404 31.823 0.076 0.000 0.857 230 V HN 0.167 nan 8.190 nan 0.000 0.478 231 V N 2.829 122.809 119.914 0.109 0.000 2.461 231 V HA 0.285 4.416 4.120 0.019 0.000 0.275 231 V C -2.275 173.902 176.094 0.138 0.000 1.047 231 V CA -1.737 60.651 62.300 0.146 0.000 0.955 231 V CB 0.615 32.534 31.823 0.161 0.000 0.988 231 V HN 0.341 nan 8.190 nan 0.000 0.471 232 P HA 0.027 nan 4.420 nan 0.000 0.262 232 P C 0.721 178.027 177.300 0.010 0.000 1.182 232 P CA 0.279 63.410 63.100 0.053 0.000 0.761 232 P CB 0.686 32.382 31.700 -0.007 0.000 0.795 233 A N 5.427 128.235 122.820 -0.021 0.000 1.978 233 A HA -0.246 4.086 4.320 0.019 0.000 0.220 233 A C 1.866 179.423 177.584 -0.045 0.000 1.170 233 A CA 1.850 53.881 52.037 -0.009 0.000 0.636 233 A CB -0.947 18.045 19.000 -0.013 0.000 0.810 233 A HN 0.685 nan 8.150 nan 0.000 0.448 234 K N -1.892 118.413 120.400 -0.157 0.000 2.281 234 K HA -0.178 4.154 4.320 0.019 0.000 0.203 234 K C 1.250 177.751 176.600 -0.164 0.000 1.046 234 K CA 1.709 57.869 56.287 -0.213 0.000 0.938 234 K CB -0.469 31.819 32.500 -0.353 0.000 0.737 234 K HN 0.483 nan 8.250 nan 0.000 0.458 235 Y N 1.316 121.615 120.300 -0.001 0.000 2.510 235 Y HA 0.274 4.836 4.550 0.019 0.000 0.273 235 Y C 0.731 176.628 175.900 -0.004 0.000 1.119 235 Y CA -0.321 57.771 58.100 -0.014 0.000 1.286 235 Y CB 0.215 38.661 38.460 -0.022 0.000 1.061 235 Y HN -0.099 nan 8.280 nan 0.000 0.542 236 L N 1.832 123.147 121.223 0.153 0.000 2.289 236 L HA 0.365 4.716 4.340 0.019 0.000 0.285 236 L C -0.550 176.374 176.870 0.090 0.000 1.049 236 L CA -0.627 54.289 54.840 0.126 0.000 0.804 236 L CB 1.111 43.269 42.059 0.166 0.000 1.195 236 L HN 0.136 nan 8.230 nan 0.000 0.428 237 D N 0.493 120.938 120.400 0.075 0.000 2.744 237 D HA 0.329 4.980 4.640 0.019 0.000 0.304 237 D C 0.655 176.993 176.300 0.064 0.000 1.179 237 D CA -0.078 53.955 54.000 0.055 0.000 1.024 237 D CB 0.750 41.568 40.800 0.030 0.000 1.453 237 D HN 0.308 nan 8.370 nan 0.000 0.529 238 E N -0.382 119.844 120.200 0.043 0.000 2.209 238 E HA -0.146 4.215 4.350 0.019 0.000 0.196 238 E C 0.944 177.560 176.600 0.026 0.000 0.993 238 E CA 1.776 58.201 56.400 0.042 0.000 0.819 238 E CB -0.856 28.857 29.700 0.022 0.000 0.745 238 E HN 0.524 nan 8.360 nan 0.000 0.477 239 D N -0.158 120.238 120.400 -0.007 0.000 2.349 239 D HA 0.043 4.694 4.640 0.019 0.000 0.214 239 D C 0.097 176.325 176.300 -0.120 0.000 1.063 239 D CA 0.269 54.238 54.000 -0.052 0.000 0.847 239 D CB 0.225 40.989 40.800 -0.059 0.000 0.933 239 D HN 0.258 nan 8.370 nan 0.000 0.513 240 T N 1.311 115.798 114.554 -0.112 0.000 2.902 240 T HA 0.126 4.487 4.350 0.019 0.000 0.301 240 T C 0.547 175.024 174.700 -0.370 0.000 1.012 240 T CA -0.067 61.870 62.100 -0.272 0.000 1.151 240 T CB 1.587 70.272 68.868 -0.304 0.000 0.946 240 T HN -0.219 nan 8.240 nan 0.000 0.542 241 V N 4.701 124.363 119.914 -0.419 0.000 2.465 241 V HA 0.320 4.452 4.120 0.019 0.000 0.279 241 V C -0.712 175.113 176.094 -0.448 0.000 1.045 241 V CA -0.583 61.522 62.300 -0.324 0.000 0.938 241 V CB 0.386 32.081 31.823 -0.213 0.000 0.986 241 V HN 0.765 nan 8.190 nan 0.000 0.467 242 Y N 3.234 123.442 120.300 -0.154 0.000 2.326 242 Y HA 0.473 5.035 4.550 0.020 0.000 0.331 242 Y C 0.359 176.140 175.900 -0.200 0.000 0.962 242 Y CA -0.634 57.411 58.100 -0.091 0.000 1.167 242 Y CB 1.262 39.695 38.460 -0.045 0.000 1.148 242 Y HN 0.583 nan 8.280 nan 0.000 0.463 243 H N 5.940 125.105 119.070 0.159 0.000 2.680 243 H HA 0.363 4.931 4.556 0.019 0.000 0.260 243 H C -0.944 174.468 175.328 0.140 0.000 1.328 243 H CA -0.269 55.852 56.048 0.123 0.000 1.269 243 H CB 0.539 30.352 29.762 0.086 0.000 1.446 243 H HN 0.567 nan 8.280 nan 0.000 0.527 244 L N 3.117 124.465 121.223 0.208 0.000 2.296 244 L HA 0.176 4.528 4.340 0.019 0.000 0.286 244 L C 0.442 177.404 176.870 0.154 0.000 1.023 244 L CA -0.873 54.075 54.840 0.179 0.000 0.812 244 L CB 1.428 43.568 42.059 0.135 0.000 1.223 244 L HN 0.416 nan 8.230 nan 0.000 0.421 245 Q N 1.604 121.512 119.800 0.181 0.000 2.423 245 Q HA -0.174 4.178 4.340 0.019 0.000 0.332 245 Q C -1.600 174.492 176.000 0.154 0.000 1.355 245 Q CA 0.313 56.225 55.803 0.183 0.000 0.947 245 Q CB -1.081 27.732 28.738 0.124 0.000 1.189 245 Q HN 0.604 nan 8.270 nan 0.000 0.418 246 P HA -0.171 nan 4.420 nan 0.000 0.219 246 P C 1.297 178.656 177.300 0.098 0.000 1.146 246 P CA 1.813 64.998 63.100 0.142 0.000 0.808 246 P CB -0.029 31.754 31.700 0.140 0.000 0.779 247 S N -1.149 114.607 115.700 0.095 0.000 2.447 247 S HA 0.066 4.547 4.470 0.019 0.000 0.233 247 S C 1.983 176.633 174.600 0.084 0.000 1.006 247 S CA 1.153 59.392 58.200 0.065 0.000 0.957 247 S CB -1.535 61.684 63.200 0.030 0.000 0.773 247 S HN 0.326 nan 8.310 nan 0.000 0.507 248 G N 1.191 110.056 108.800 0.107 0.000 2.284 248 G HA2 -0.321 3.651 3.960 0.019 0.000 0.261 248 G HA3 -0.321 3.651 3.960 0.019 0.000 0.261 248 G C 0.161 175.142 174.900 0.136 0.000 0.997 248 G CA 0.355 45.509 45.100 0.090 0.000 0.621 248 G HN 0.844 nan 8.290 nan 0.000 0.534 249 R N -1.373 119.253 120.500 0.210 0.000 2.572 249 R HA 0.485 4.837 4.340 0.019 0.000 0.273 249 R C -1.961 174.551 176.300 0.352 0.000 1.168 249 R CA -0.802 55.490 56.100 0.320 0.000 1.021 249 R CB 0.477 30.889 30.300 0.187 0.000 1.249 249 R HN 0.360 nan 8.270 nan 0.000 0.423 250 F N 6.002 126.074 119.950 0.203 0.000 2.627 250 F HA 0.263 4.802 4.527 0.019 0.000 0.344 250 F C -0.472 175.106 175.800 -0.370 0.000 1.505 250 F CA -0.597 57.400 58.000 -0.006 0.000 1.111 250 F CB 0.543 39.632 39.000 0.147 0.000 1.585 250 F HN 0.277 nan 8.300 nan 0.000 0.582 251 V N 1.578 121.443 119.914 -0.081 0.000 2.426 251 V HA 0.009 4.140 4.120 0.019 0.000 0.242 251 V C 1.426 177.534 176.094 0.024 0.000 1.036 251 V CA 1.044 63.236 62.300 -0.179 0.000 1.044 251 V CB -0.147 31.629 31.823 -0.077 0.000 0.688 251 V HN 0.233 nan 8.190 nan 0.000 0.462 252 I N 0.864 121.501 120.570 0.111 0.000 2.533 252 I HA 0.477 4.658 4.170 0.019 0.000 0.284 252 I C 0.675 176.951 176.117 0.265 0.000 1.109 252 I CA 0.697 62.077 61.300 0.134 0.000 1.412 252 I CB 0.317 38.368 38.000 0.085 0.000 1.396 252 I HN 0.289 nan 8.210 nan 0.000 0.543 253 G N 3.033 111.974 108.800 0.235 0.000 2.682 253 G HA2 0.641 4.613 3.960 0.019 0.000 0.303 253 G HA3 0.641 4.613 3.960 0.019 0.000 0.303 253 G C -0.332 174.657 174.900 0.149 0.000 1.341 253 G CA -0.184 45.124 45.100 0.346 0.000 0.784 253 G HN 0.973 nan 8.290 nan 0.000 0.497 254 G N -0.281 108.594 108.800 0.126 0.000 2.601 254 G HA2 -0.094 3.878 3.960 0.019 0.000 0.261 254 G HA3 -0.094 3.878 3.960 0.019 0.000 0.261 254 G C -1.154 173.651 174.900 -0.158 0.000 1.289 254 G CA 0.469 45.501 45.100 -0.113 0.000 0.920 254 G HN 0.744 nan 8.290 nan 0.000 0.571 255 P HA -0.071 nan 4.420 nan 0.000 0.219 255 P C 1.734 179.028 177.300 -0.011 0.000 1.146 255 P CA 1.948 64.965 63.100 -0.138 0.000 0.808 255 P CB -0.069 31.523 31.700 -0.180 0.000 0.779 256 Q N -0.436 119.380 119.800 0.026 0.000 2.124 256 Q HA -0.102 4.249 4.340 0.019 0.000 0.202 256 Q C 2.068 178.079 176.000 0.019 0.000 0.977 256 Q CA 1.859 57.685 55.803 0.040 0.000 0.850 256 Q CB -0.843 27.926 28.738 0.052 0.000 0.901 256 Q HN 0.214 nan 8.270 nan 0.000 0.429 257 G N -0.648 108.161 108.800 0.016 0.000 2.494 257 G HA2 -0.087 3.885 3.960 0.019 0.000 0.216 257 G HA3 -0.087 3.885 3.960 0.019 0.000 0.216 257 G C -0.381 174.500 174.900 -0.033 0.000 1.140 257 G CA 0.496 45.599 45.100 0.005 0.000 0.801 257 G HN 0.387 nan 8.290 nan 0.000 0.536 258 D N -1.182 119.189 120.400 -0.049 0.000 2.804 258 D HA 0.477 5.128 4.640 0.019 0.000 0.209 258 D C -0.197 176.063 176.300 -0.066 0.000 1.314 258 D CA -0.444 53.517 54.000 -0.066 0.000 0.894 258 D CB 1.043 41.780 40.800 -0.106 0.000 1.615 258 D HN 0.221 nan 8.370 nan 0.000 0.571 259 A N 2.255 125.051 122.820 -0.040 0.000 2.511 259 A HA 0.572 4.903 4.320 0.019 0.000 0.242 259 A C 0.770 178.334 177.584 -0.033 0.000 1.069 259 A CA 0.620 52.640 52.037 -0.029 0.000 0.763 259 A CB 0.232 19.223 19.000 -0.014 0.000 1.001 259 A HN 0.550 nan 8.150 nan 0.000 0.498 260 G N -0.076 108.704 108.800 -0.033 0.000 2.432 260 G HA2 0.591 4.563 3.960 0.019 0.000 0.331 260 G HA3 0.591 4.563 3.960 0.019 0.000 0.331 260 G C -1.122 173.777 174.900 -0.001 0.000 1.170 260 G CA -0.473 44.619 45.100 -0.014 0.000 0.943 260 G HN 0.998 nan 8.290 nan 0.000 0.483 261 V N 0.057 119.979 119.914 0.013 0.000 2.932 261 V HA 0.400 4.531 4.120 0.019 0.000 0.307 261 V C 0.195 176.292 176.094 0.004 0.000 1.147 261 V CA -0.831 61.471 62.300 0.003 0.000 0.951 261 V CB 2.217 34.037 31.823 -0.005 0.000 1.031 261 V HN 0.856 nan 8.190 nan 0.000 0.426 262 T N 2.588 117.141 114.554 -0.002 0.000 2.928 262 T HA 0.417 4.778 4.350 0.019 0.000 0.305 262 T C 1.061 175.744 174.700 -0.027 0.000 1.035 262 T CA 1.236 63.333 62.100 -0.006 0.000 1.145 262 T CB 0.672 69.536 68.868 -0.006 0.000 0.963 262 T HN 1.761 nan 8.240 nan 0.000 0.545 263 G N 2.653 111.428 108.800 -0.042 0.000 2.160 263 G HA2 -0.236 3.736 3.960 0.019 0.000 0.244 263 G HA3 -0.236 3.736 3.960 0.019 0.000 0.244 263 G C 0.788 175.628 174.900 -0.100 0.000 1.022 263 G CA -0.320 44.726 45.100 -0.089 0.000 0.741 263 G HN 0.610 nan 8.290 nan 0.000 0.508 264 R N -0.745 119.713 120.500 -0.069 0.000 2.468 264 R HA 0.243 4.595 4.340 0.019 0.000 0.280 264 R C 0.788 177.042 176.300 -0.077 0.000 0.963 264 R CA 0.025 56.087 56.100 -0.065 0.000 1.083 264 R CB 0.528 30.815 30.300 -0.020 0.000 1.200 264 R HN 0.227 nan 8.270 nan 0.000 0.541 265 K N 0.994 121.334 120.400 -0.099 0.000 3.123 265 K HA 0.227 4.559 4.320 0.019 0.000 0.209 265 K C 1.185 177.712 176.600 -0.122 0.000 1.132 265 K CA -0.046 56.181 56.287 -0.100 0.000 0.992 265 K CB 0.150 32.597 32.500 -0.089 0.000 0.773 265 K HN 0.090 nan 8.250 nan 0.000 0.458 266 I N -2.453 117.992 120.570 -0.208 0.000 2.546 266 I HA -0.102 4.079 4.170 0.019 0.000 0.255 266 I C 0.956 176.948 176.117 -0.209 0.000 1.163 266 I CA 0.868 61.963 61.300 -0.341 0.000 1.457 266 I CB -0.052 37.577 38.000 -0.618 0.000 1.092 266 I HN -0.003 nan 8.210 nan 0.000 0.434 267 I N 1.189 121.689 120.570 -0.116 0.000 2.480 267 I HA -0.082 4.100 4.170 0.019 0.000 0.251 267 I C 2.707 178.881 176.117 0.094 0.000 1.124 267 I CA 0.966 62.284 61.300 0.030 0.000 1.444 267 I CB -0.899 37.111 38.000 0.017 0.000 1.098 267 I HN 0.153 nan 8.210 nan 0.000 0.428 268 V N 1.238 121.191 119.914 0.065 0.000 2.392 268 V HA -0.260 3.871 4.120 0.019 0.000 0.249 268 V C 2.055 178.294 176.094 0.241 0.000 1.059 268 V CA 1.796 64.183 62.300 0.145 0.000 1.051 268 V CB -0.659 31.222 31.823 0.096 0.000 0.658 268 V HN 0.320 nan 8.190 nan 0.000 0.455 269 D N -0.241 120.238 120.400 0.131 0.000 2.264 269 D HA -0.068 4.583 4.640 0.019 0.000 0.208 269 D C 1.871 178.225 176.300 0.090 0.000 0.966 269 D CA 1.681 55.783 54.000 0.170 0.000 0.864 269 D CB 0.145 40.951 40.800 0.010 0.000 0.933 269 D HN 0.718 nan 8.370 nan 0.000 0.499 270 T N -2.685 111.918 114.554 0.082 0.000 2.995 270 T HA 0.072 4.434 4.350 0.019 0.000 0.170 270 T C 1.029 175.684 174.700 -0.075 0.000 0.844 270 T CA -0.260 61.809 62.100 -0.052 0.000 1.137 270 T CB -0.143 68.786 68.868 0.101 0.000 2.193 270 T HN -0.081 nan 8.240 nan 0.000 0.384 271 Y N 1.112 121.681 120.300 0.448 0.000 2.557 271 Y HA 0.585 5.149 4.550 0.023 0.000 0.247 271 Y C 1.711 177.830 175.900 0.365 0.000 1.164 271 Y CA -0.622 57.716 58.100 0.397 0.000 1.218 271 Y CB 0.361 39.011 38.460 0.316 0.000 1.210 271 Y HN 0.853 nan 8.280 nan 0.000 0.529 272 G N 0.439 109.468 108.800 0.381 0.000 2.198 272 G HA2 -0.044 3.927 3.960 0.019 0.000 0.260 272 G HA3 -0.044 3.927 3.960 0.019 0.000 0.260 272 G C 1.185 176.287 174.900 0.337 0.000 1.025 272 G CA 0.593 45.885 45.100 0.318 0.000 0.769 272 G HN 1.199 nan 8.290 nan 0.000 0.507 273 G N -2.613 106.355 108.800 0.279 0.000 2.259 273 G HA2 -0.244 3.728 3.960 0.019 0.000 0.217 273 G HA3 -0.244 3.728 3.960 0.019 0.000 0.217 273 G C 0.563 175.558 174.900 0.159 0.000 1.001 273 G CA 0.337 45.552 45.100 0.191 0.000 0.627 273 G HN 1.051 nan 8.290 nan 0.000 0.501 274 W N 1.015 122.347 121.300 0.053 0.000 2.161 274 W HA 0.471 5.138 4.660 0.012 0.000 0.344 274 W C 1.436 177.621 176.519 -0.556 0.000 1.262 274 W CA 1.659 58.759 57.345 -0.408 0.000 1.270 274 W CB 0.489 29.569 29.460 -0.632 0.000 1.126 274 W HN 1.221 nan 8.180 nan 0.000 0.598 275 G N 0.530 108.948 108.800 -0.637 0.000 2.536 275 G HA2 0.129 4.100 3.960 0.019 0.000 0.280 275 G HA3 0.129 4.100 3.960 0.019 0.000 0.280 275 G C -0.415 174.302 174.900 -0.305 0.000 1.152 275 G CA 0.549 45.310 45.100 -0.565 0.000 0.970 275 G HN 1.545 nan 8.290 nan 0.000 0.549 276 A N -1.940 120.688 122.820 -0.320 0.000 2.564 276 A HA 0.745 5.076 4.320 0.019 0.000 0.291 276 A C -1.127 176.340 177.584 -0.195 0.000 1.102 276 A CA 0.620 52.347 52.037 -0.518 0.000 0.660 276 A CB 1.518 19.679 19.000 -1.398 0.000 1.283 276 A HN 1.779 nan 8.150 nan 0.000 0.430 277 H N -0.726 118.294 119.070 -0.084 0.000 2.806 277 H HA 0.535 5.102 4.556 0.019 0.000 0.367 277 H C 0.800 176.386 175.328 0.431 0.000 1.136 277 H CA 0.305 56.517 56.048 0.275 0.000 1.178 277 H CB 2.177 32.027 29.762 0.146 0.000 1.718 277 H HN 0.894 nan 8.280 nan 0.000 0.540 278 G N 0.727 109.869 108.800 0.569 0.000 2.777 278 G HA2 0.241 4.213 3.960 0.019 0.000 0.211 278 G HA3 0.241 4.213 3.960 0.019 0.000 0.211 278 G C 1.030 176.135 174.900 0.341 0.000 1.149 278 G CA 0.584 45.930 45.100 0.409 0.000 0.785 278 G HN 0.946 nan 8.290 nan 0.000 0.536 279 G N -1.072 108.036 108.800 0.513 0.000 2.259 279 G HA2 -0.042 3.929 3.960 0.019 0.000 0.217 279 G HA3 -0.042 3.929 3.960 0.019 0.000 0.217 279 G C 0.800 175.746 174.900 0.077 0.000 1.001 279 G CA 0.158 45.360 45.100 0.170 0.000 0.627 279 G HN 1.092 nan 8.290 nan 0.000 0.501 280 G N 0.881 109.779 108.800 0.163 0.000 2.406 280 G HA2 0.681 4.653 3.960 0.019 0.000 0.251 280 G HA3 0.681 4.653 3.960 0.019 0.000 0.251 280 G C 0.485 175.355 174.900 -0.051 0.000 1.271 280 G CA 0.980 46.114 45.100 0.056 0.000 0.859 280 G HN 1.497 nan 8.290 nan 0.000 0.540 281 A N 1.590 124.336 122.820 -0.124 0.000 2.351 281 A HA 0.634 4.966 4.320 0.019 0.000 0.257 281 A C 0.521 178.027 177.584 -0.131 0.000 1.087 281 A CA -0.355 51.547 52.037 -0.225 0.000 0.798 281 A CB 0.400 19.320 19.000 -0.134 0.000 1.033 281 A HN 0.560 nan 8.150 nan 0.000 0.488 282 F N 0.770 120.628 119.950 -0.153 0.000 2.274 282 F HA 0.098 4.636 4.527 0.018 0.000 0.288 282 F C 1.655 177.366 175.800 -0.149 0.000 1.069 282 F CA 0.173 58.036 58.000 -0.228 0.000 1.343 282 F CB -1.046 37.721 39.000 -0.388 0.000 1.089 282 F HN 0.351 nan 8.300 nan 0.000 0.517 283 S N -0.265 115.514 115.700 0.132 0.000 2.562 283 S HA 0.399 4.881 4.470 0.019 0.000 0.281 283 S C 1.195 175.796 174.600 0.003 0.000 1.333 283 S CA 0.405 58.661 58.200 0.093 0.000 1.052 283 S CB 0.412 63.686 63.200 0.124 0.000 0.884 283 S HN 0.717 nan 8.310 nan 0.000 0.506 284 G N 2.270 111.053 108.800 -0.028 0.000 2.143 284 G HA2 -0.221 3.750 3.960 0.019 0.000 0.249 284 G HA3 -0.221 3.750 3.960 0.019 0.000 0.249 284 G C -0.299 174.539 174.900 -0.104 0.000 0.981 284 G CA -0.031 45.041 45.100 -0.047 0.000 0.665 284 G HN 0.586 nan 8.290 nan 0.000 0.528 285 K N 1.359 121.654 120.400 -0.175 0.000 2.345 285 K HA 0.416 4.747 4.320 0.019 0.000 0.255 285 K C -0.077 176.335 176.600 -0.314 0.000 0.934 285 K CA -0.659 55.503 56.287 -0.207 0.000 0.801 285 K CB 1.807 34.201 32.500 -0.176 0.000 1.137 285 K HN 0.399 nan 8.250 nan 0.000 0.424 286 D N 1.840 122.088 120.400 -0.253 0.000 2.384 286 D HA -0.076 4.576 4.640 0.019 0.000 0.244 286 D C 1.053 177.216 176.300 -0.229 0.000 1.251 286 D CA -0.261 53.608 54.000 -0.219 0.000 0.961 286 D CB 0.466 41.173 40.800 -0.154 0.000 1.116 286 D HN 0.687 nan 8.370 nan 0.000 0.484 287 Y N -1.283 118.931 120.300 -0.143 0.000 2.333 287 Y HA -0.166 4.395 4.550 0.019 0.000 0.290 287 Y C 2.378 178.199 175.900 -0.132 0.000 1.144 287 Y CA 1.647 59.673 58.100 -0.124 0.000 1.228 287 Y CB -1.177 37.265 38.460 -0.030 0.000 0.985 287 Y HN 0.408 nan 8.280 nan 0.000 0.542 288 T N -2.440 111.525 114.554 -0.982 0.000 2.977 288 T HA -0.069 4.293 4.350 0.019 0.000 0.271 288 T C 0.585 175.073 174.700 -0.353 0.000 1.105 288 T CA 0.542 62.224 62.100 -0.696 0.000 1.116 288 T CB -0.398 68.103 68.868 -0.612 0.000 0.878 288 T HN 0.077 nan 8.240 nan 0.000 0.509 289 K N 2.860 123.079 120.400 -0.302 0.000 2.278 289 K HA 0.319 4.650 4.320 0.019 0.000 0.289 289 K C 1.266 177.728 176.600 -0.231 0.000 1.080 289 K CA -0.282 55.871 56.287 -0.224 0.000 0.934 289 K CB 0.777 33.163 32.500 -0.190 0.000 1.093 289 K HN 0.243 nan 8.250 nan 0.000 0.459 290 V N -0.764 118.995 119.914 -0.259 0.000 2.867 290 V HA -0.214 3.918 4.120 0.019 0.000 0.260 290 V C 1.133 177.125 176.094 -0.171 0.000 1.099 290 V CA 1.291 63.402 62.300 -0.315 0.000 1.122 290 V CB -0.301 31.128 31.823 -0.657 0.000 0.708 290 V HN 0.497 nan 8.190 nan 0.000 0.490 291 D N 0.809 121.151 120.400 -0.097 0.000 2.172 291 D HA -0.207 4.444 4.640 0.019 0.000 0.196 291 D C 2.207 178.548 176.300 0.069 0.000 0.999 291 D CA 2.216 56.228 54.000 0.020 0.000 0.856 291 D CB -0.047 40.767 40.800 0.023 0.000 0.934 291 D HN 0.619 nan 8.370 nan 0.000 0.453 292 R N 0.126 120.533 120.500 -0.155 0.000 2.051 292 R HA -0.038 4.314 4.340 0.019 0.000 0.218 292 R C 2.448 178.283 176.300 -0.775 0.000 1.188 292 R CA 1.271 57.026 56.100 -0.574 0.000 0.992 292 R CB -0.137 29.796 30.300 -0.612 0.000 0.883 292 R HN 0.138 nan 8.270 nan 0.000 0.444 293 S N 0.436 115.858 115.700 -0.463 0.000 2.383 293 S HA -0.102 4.380 4.470 0.019 0.000 0.229 293 S C 2.096 176.619 174.600 -0.127 0.000 1.030 293 S CA 1.074 59.106 58.200 -0.280 0.000 1.002 293 S CB -0.300 62.857 63.200 -0.071 0.000 0.829 293 S HN 0.464 nan 8.310 nan 0.000 0.467 294 A N 1.644 124.402 122.820 -0.105 0.000 1.970 294 A HA 0.557 4.889 4.320 0.019 0.000 0.216 294 A C 2.451 180.089 177.584 0.089 0.000 1.170 294 A CA 1.158 53.223 52.037 0.047 0.000 0.645 294 A CB -1.194 17.866 19.000 0.100 0.000 0.816 294 A HN 0.773 nan 8.150 nan 0.000 0.447 295 A N -0.888 121.963 122.820 0.051 0.000 1.898 295 A HA -0.051 4.281 4.320 0.019 0.000 0.216 295 A C 2.069 179.776 177.584 0.206 0.000 1.181 295 A CA 1.474 53.620 52.037 0.181 0.000 0.620 295 A CB -0.763 18.450 19.000 0.356 0.000 0.819 295 A HN 0.499 nan 8.150 nan 0.000 0.442 296 Y N -0.113 120.063 120.300 -0.207 0.000 2.145 296 Y HA -0.127 4.434 4.550 0.019 0.000 0.286 296 Y C 3.021 178.903 175.900 -0.030 0.000 1.145 296 Y CA 0.402 58.297 58.100 -0.342 0.000 1.148 296 Y CB -1.315 36.707 38.460 -0.730 0.000 0.981 296 Y HN 0.340 nan 8.280 nan 0.000 0.507 297 A N -0.046 122.917 122.820 0.238 0.000 1.933 297 A HA -0.085 4.247 4.320 0.019 0.000 0.218 297 A C 2.532 180.255 177.584 0.232 0.000 1.175 297 A CA 1.886 54.142 52.037 0.364 0.000 0.628 297 A CB -1.123 18.072 19.000 0.326 0.000 0.814 297 A HN 0.377 nan 8.150 nan 0.000 0.444 298 A N 0.039 122.934 122.820 0.126 0.000 1.902 298 A HA -0.157 4.174 4.320 0.019 0.000 0.217 298 A C 2.168 179.764 177.584 0.021 0.000 1.181 298 A CA 2.161 54.222 52.037 0.041 0.000 0.623 298 A CB -0.449 18.601 19.000 0.083 0.000 0.818 298 A HN 0.505 nan 8.150 nan 0.000 0.443 299 R N -1.151 119.361 120.500 0.019 0.000 2.091 299 R HA -0.203 4.149 4.340 0.019 0.000 0.238 299 R C 1.806 178.175 176.300 0.116 0.000 1.136 299 R CA 2.105 58.169 56.100 -0.061 0.000 0.959 299 R CB -0.993 28.993 30.300 -0.523 0.000 0.856 299 R HN 0.659 nan 8.270 nan 0.000 0.437 300 W N 0.153 121.460 121.300 0.012 0.000 2.358 300 W HA -0.125 4.547 4.660 0.021 0.000 0.303 300 W C 1.758 178.238 176.519 -0.064 0.000 1.208 300 W CA 1.623 59.010 57.345 0.070 0.000 1.274 300 W CB -0.589 28.979 29.460 0.179 0.000 1.138 300 W HN -0.028 nan 8.180 nan 0.000 0.515 301 V N 1.472 121.177 119.914 -0.349 0.000 2.261 301 V HA -0.310 3.822 4.120 0.019 0.000 0.246 301 V C 2.588 178.480 176.094 -0.337 0.000 1.047 301 V CA 2.491 64.347 62.300 -0.741 0.000 1.015 301 V CB -1.827 29.486 31.823 -0.851 0.000 0.642 301 V HN 0.280 nan 8.190 nan 0.000 0.446 302 A N -0.296 122.409 122.820 -0.192 0.000 1.883 302 A HA -0.304 4.028 4.320 0.019 0.000 0.217 302 A C 2.350 179.865 177.584 -0.114 0.000 1.186 302 A CA 2.408 54.361 52.037 -0.140 0.000 0.624 302 A CB -0.560 18.371 19.000 -0.116 0.000 0.822 302 A HN 0.524 nan 8.150 nan 0.000 0.444 303 K N -0.279 120.088 120.400 -0.054 0.000 2.057 303 K HA -0.117 4.215 4.320 0.019 0.000 0.207 303 K C 2.241 178.838 176.600 -0.005 0.000 1.049 303 K CA 1.588 57.872 56.287 -0.005 0.000 0.931 303 K CB -0.176 32.380 32.500 0.092 0.000 0.714 303 K HN 0.455 nan 8.250 nan 0.000 0.440 304 S N 1.221 116.908 115.700 -0.021 0.000 2.382 304 S HA -0.108 4.374 4.470 0.019 0.000 0.228 304 S C 1.837 176.428 174.600 -0.014 0.000 1.027 304 S CA 1.089 59.289 58.200 0.000 0.000 0.991 304 S CB -0.205 63.009 63.200 0.024 0.000 0.823 304 S HN 0.245 nan 8.310 nan 0.000 0.469 305 L N 0.943 122.128 121.223 -0.062 0.000 2.046 305 L HA -0.077 4.274 4.340 0.019 0.000 0.208 305 L C 2.338 179.156 176.870 -0.088 0.000 1.077 305 L CA 0.839 55.624 54.840 -0.092 0.000 0.747 305 L CB -0.641 41.344 42.059 -0.123 0.000 0.896 305 L HN 0.198 nan 8.230 nan 0.000 0.432 306 V N -0.439 119.427 119.914 -0.080 0.000 2.358 306 V HA -0.231 3.901 4.120 0.019 0.000 0.246 306 V C 2.443 178.514 176.094 -0.038 0.000 1.047 306 V CA 1.522 63.779 62.300 -0.072 0.000 1.035 306 V CB -0.495 31.272 31.823 -0.093 0.000 0.658 306 V HN 0.372 nan 8.190 nan 0.000 0.452 307 K N 0.291 120.681 120.400 -0.016 0.000 2.365 307 K HA 0.074 4.406 4.320 0.019 0.000 0.199 307 K C 2.054 178.671 176.600 0.028 0.000 1.045 307 K CA 1.158 57.453 56.287 0.012 0.000 0.962 307 K CB -0.314 32.205 32.500 0.031 0.000 0.759 307 K HN 0.473 nan 8.250 nan 0.000 0.469 308 A N 0.528 123.362 122.820 0.022 0.000 2.168 308 A HA 0.111 4.442 4.320 0.019 0.000 0.215 308 A C 1.430 179.039 177.584 0.042 0.000 1.152 308 A CA 1.157 53.232 52.037 0.063 0.000 0.716 308 A CB -0.349 18.674 19.000 0.039 0.000 0.794 308 A HN 0.381 nan 8.150 nan 0.000 0.465 309 G N -1.353 107.443 108.800 -0.007 0.000 2.143 309 G HA2 -0.248 3.723 3.960 0.019 0.000 0.248 309 G HA3 -0.248 3.723 3.960 0.019 0.000 0.248 309 G C 0.633 175.496 174.900 -0.062 0.000 0.991 309 G CA 0.482 45.575 45.100 -0.013 0.000 0.689 309 G HN 0.473 nan 8.290 nan 0.000 0.522 310 L N -0.497 120.648 121.223 -0.130 0.000 2.509 310 L HA 0.288 4.640 4.340 0.019 0.000 0.222 310 L C 1.579 178.375 176.870 -0.124 0.000 1.123 310 L CA 0.921 55.645 54.840 -0.192 0.000 0.856 310 L CB -0.138 41.729 42.059 -0.320 0.000 0.985 310 L HN 0.782 nan 8.230 nan 0.000 0.456 311 C N -4.260 114.986 119.300 -0.090 0.000 3.306 311 C HA 0.366 4.838 4.460 0.019 0.000 0.335 311 C C 0.964 175.920 174.990 -0.056 0.000 1.382 311 C CA -1.065 57.917 59.018 -0.060 0.000 1.254 311 C CB 1.949 29.655 27.740 -0.056 0.000 1.555 311 C HN 0.184 nan 8.230 nan 0.000 0.463 312 R N -0.159 120.315 120.500 -0.043 0.000 2.225 312 R HA 0.330 4.682 4.340 0.019 0.000 0.194 312 R C 0.490 176.723 176.300 -0.112 0.000 0.957 312 R CA 0.342 56.405 56.100 -0.062 0.000 1.042 312 R CB 0.316 30.593 30.300 -0.039 0.000 1.004 312 R HN 0.643 nan 8.270 nan 0.000 0.509 313 R N 0.226 120.675 120.500 -0.086 0.000 2.651 313 R HA 0.485 4.836 4.340 0.019 0.000 0.278 313 R C -1.914 174.412 176.300 0.043 0.000 1.010 313 R CA -0.506 55.502 56.100 -0.153 0.000 0.896 313 R CB 3.028 33.205 30.300 -0.206 0.000 1.211 313 R HN -0.135 nan 8.270 nan 0.000 0.456 314 V N 4.049 123.939 119.914 -0.039 0.000 3.000 314 V HA 0.516 4.648 4.120 0.019 0.000 0.300 314 V C -1.980 174.225 176.094 0.185 0.000 1.251 314 V CA -0.778 61.593 62.300 0.118 0.000 0.972 314 V CB 2.263 34.066 31.823 -0.032 0.000 1.065 314 V HN 0.613 nan 8.190 nan 0.000 0.431 315 L N 6.608 128.021 121.223 0.316 0.000 2.333 315 L HA 0.834 5.185 4.340 0.019 0.000 0.280 315 L C -1.019 176.010 176.870 0.266 0.000 1.004 315 L CA -0.089 54.973 54.840 0.371 0.000 0.820 315 L CB 1.927 44.255 42.059 0.447 0.000 1.247 315 L HN 0.503 nan 8.230 nan 0.000 0.416 316 V N 4.977 125.021 119.914 0.217 0.000 2.417 316 V HA 0.496 4.627 4.120 0.019 0.000 0.291 316 V C -0.320 175.876 176.094 0.171 0.000 1.024 316 V CA -0.553 61.797 62.300 0.082 0.000 0.861 316 V CB 1.464 33.264 31.823 -0.038 0.000 0.985 316 V HN 0.815 nan 8.190 nan 0.000 0.436 317 Q N 2.907 122.741 119.800 0.056 0.000 2.312 317 Q HA 0.771 5.123 4.340 0.019 0.000 0.263 317 Q C -1.645 174.237 176.000 -0.196 0.000 0.995 317 Q CA -0.336 55.359 55.803 -0.181 0.000 0.853 317 Q CB 2.452 31.075 28.738 -0.191 0.000 1.300 317 Q HN 0.611 nan 8.270 nan 0.000 0.448 318 V N 2.422 122.200 119.914 -0.228 0.000 3.040 318 V HA 0.840 4.971 4.120 0.019 0.000 0.312 318 V C -1.356 174.604 176.094 -0.223 0.000 1.115 318 V CA -0.100 62.077 62.300 -0.206 0.000 0.998 318 V CB 2.505 34.256 31.823 -0.121 0.000 1.042 318 V HN 0.989 nan 8.190 nan 0.000 0.433 319 S N 4.020 119.519 115.700 -0.336 0.000 2.607 319 S HA 0.842 5.323 4.470 0.019 0.000 0.273 319 S C -1.669 172.647 174.600 -0.474 0.000 1.148 319 S CA -0.631 57.425 58.200 -0.240 0.000 0.833 319 S CB 1.850 64.972 63.200 -0.131 0.000 1.130 319 S HN 0.724 nan 8.310 nan 0.000 0.470 320 Y N -0.528 119.759 120.300 -0.023 0.000 2.581 320 Y HA 0.788 5.349 4.550 0.020 0.000 0.345 320 Y C 0.117 176.011 175.900 -0.010 0.000 1.036 320 Y CA -0.832 57.261 58.100 -0.010 0.000 1.042 320 Y CB 2.207 40.663 38.460 -0.008 0.000 1.289 320 Y HN 1.119 nan 8.280 nan 0.000 0.471 321 A N 1.769 124.683 122.820 0.157 0.000 2.340 321 A HA 0.624 4.955 4.320 0.019 0.000 0.331 321 A C -0.800 176.835 177.584 0.086 0.000 1.140 321 A CA -0.845 51.246 52.037 0.090 0.000 0.801 321 A CB 0.756 19.787 19.000 0.050 0.000 1.234 321 A HN 0.848 nan 8.150 nan 0.000 0.469 322 I N 1.827 122.424 120.570 0.046 0.000 2.752 322 I HA 0.292 4.474 4.170 0.019 0.000 0.289 322 I C 1.348 177.476 176.117 0.019 0.000 1.197 322 I CA 2.115 63.427 61.300 0.021 0.000 1.432 322 I CB 0.489 38.490 38.000 0.001 0.000 1.359 322 I HN 1.327 nan 8.210 nan 0.000 0.571 323 G N 4.832 113.639 108.800 0.011 0.000 2.234 323 G HA2 -0.224 3.747 3.960 0.019 0.000 0.260 323 G HA3 -0.224 3.747 3.960 0.019 0.000 0.260 323 G C 0.021 174.939 174.900 0.031 0.000 0.987 323 G CA 0.143 45.249 45.100 0.009 0.000 0.625 323 G HN 0.630 nan 8.290 nan 0.000 0.532 324 V N 1.115 121.063 119.914 0.057 0.000 2.394 324 V HA 0.693 4.824 4.120 0.019 0.000 0.282 324 V C 1.396 177.566 176.094 0.126 0.000 1.031 324 V CA 0.315 62.661 62.300 0.077 0.000 0.881 324 V CB 1.148 33.015 31.823 0.072 0.000 0.982 324 V HN 0.701 nan 8.190 nan 0.000 0.451 325 A N 3.827 126.715 122.820 0.114 0.000 1.872 325 A HA -0.020 4.312 4.320 0.019 0.000 0.214 325 A C 1.209 178.923 177.584 0.217 0.000 1.187 325 A CA 0.791 52.916 52.037 0.147 0.000 0.614 325 A CB -0.178 18.889 19.000 0.112 0.000 0.826 325 A HN 0.821 nan 8.150 nan 0.000 0.442 326 E N 1.031 121.319 120.200 0.146 0.000 2.344 326 E HA 0.295 4.657 4.350 0.019 0.000 0.270 326 E C -2.555 174.068 176.600 0.038 0.000 1.021 326 E CA -2.367 54.097 56.400 0.107 0.000 0.887 326 E CB 0.379 30.110 29.700 0.052 0.000 0.997 326 E HN 0.164 nan 8.360 nan 0.000 0.429 327 P HA -0.100 nan 4.420 nan 0.000 0.264 327 P C 0.186 177.338 177.300 -0.246 0.000 1.183 327 P CA -0.097 62.712 63.100 -0.485 0.000 0.763 327 P CB 0.509 31.939 31.700 -0.450 0.000 0.807 328 L N 1.444 122.513 121.223 -0.258 0.000 2.056 328 L HA -0.054 4.298 4.340 0.019 0.000 0.207 328 L C 1.136 177.939 176.870 -0.112 0.000 1.078 328 L CA 1.879 56.640 54.840 -0.132 0.000 0.749 328 L CB -1.174 40.823 42.059 -0.104 0.000 0.901 328 L HN 0.520 nan 8.230 nan 0.000 0.433 329 S N -1.925 113.683 115.700 -0.152 0.000 2.537 329 S HA 0.716 5.198 4.470 0.019 0.000 0.270 329 S C -0.835 173.680 174.600 -0.141 0.000 1.142 329 S CA -0.828 57.308 58.200 -0.107 0.000 0.870 329 S CB 1.912 65.061 63.200 -0.084 0.000 1.112 329 S HN -0.033 nan 8.310 nan 0.000 0.466 330 I N 1.537 122.041 120.570 -0.111 0.000 2.533 330 I HA 0.596 4.778 4.170 0.019 0.000 0.290 330 I C -0.666 175.338 176.117 -0.187 0.000 1.056 330 I CA -0.478 60.727 61.300 -0.158 0.000 1.057 330 I CB 2.464 40.358 38.000 -0.177 0.000 1.240 330 I HN 0.695 nan 8.210 nan 0.000 0.423 331 S N 6.140 121.696 115.700 -0.240 0.000 2.548 331 S HA 0.679 5.161 4.470 0.019 0.000 0.286 331 S C -0.841 173.394 174.600 -0.608 0.000 1.098 331 S CA -0.591 57.359 58.200 -0.417 0.000 0.930 331 S CB 2.243 65.227 63.200 -0.359 0.000 1.070 331 S HN 0.286 nan 8.310 nan 0.000 0.480 332 I N 2.779 122.857 120.570 -0.820 0.000 2.447 332 I HA 0.468 4.649 4.170 0.019 0.000 0.287 332 I C -1.601 174.037 176.117 -0.799 0.000 1.023 332 I CA -0.449 60.478 61.300 -0.622 0.000 1.083 332 I CB 1.105 38.894 38.000 -0.353 0.000 1.245 332 I HN 0.516 nan 8.210 nan 0.000 0.434 333 F N 3.414 123.294 119.950 -0.116 0.000 2.507 333 F HA 0.370 4.905 4.527 0.013 0.000 0.328 333 F C 1.136 176.784 175.800 -0.254 0.000 1.136 333 F CA -0.717 57.151 58.000 -0.219 0.000 0.930 333 F CB 2.000 40.814 39.000 -0.310 0.000 1.166 333 F HN 0.484 nan 8.300 nan 0.000 0.436 334 T N -2.221 112.309 114.554 -0.040 0.000 3.085 334 T HA 0.135 4.496 4.350 0.019 0.000 0.264 334 T C 0.088 174.910 174.700 0.203 0.000 1.019 334 T CA -0.106 62.033 62.100 0.065 0.000 0.910 334 T CB -0.760 68.120 68.868 0.019 0.000 1.059 334 T HN 0.539 nan 8.240 nan 0.000 0.542 335 Y N 1.136 121.479 120.300 0.073 0.000 4.177 335 Y HA -0.172 4.383 4.550 0.008 0.000 0.227 335 Y C 1.580 177.495 175.900 0.026 0.000 1.154 335 Y CA 0.746 58.874 58.100 0.046 0.000 1.887 335 Y CB -2.310 36.178 38.460 0.046 0.000 1.594 335 Y HN 0.682 nan 8.280 nan 0.000 0.668 336 G N -0.971 107.896 108.800 0.112 0.000 2.148 336 G HA2 -0.335 3.637 3.960 0.019 0.000 0.254 336 G HA3 -0.335 3.637 3.960 0.019 0.000 0.254 336 G C 0.712 175.651 174.900 0.065 0.000 0.981 336 G CA 1.015 46.158 45.100 0.072 0.000 0.670 336 G HN 1.213 nan 8.290 nan 0.000 0.528 337 T N -1.921 112.681 114.554 0.079 0.000 3.105 337 T HA 0.553 4.914 4.350 0.019 0.000 0.253 337 T C 1.001 175.709 174.700 0.013 0.000 1.047 337 T CA 0.994 63.123 62.100 0.048 0.000 0.944 337 T CB 0.294 69.194 68.868 0.053 0.000 1.016 337 T HN 1.457 nan 8.240 nan 0.000 0.544 338 S N 0.015 115.717 115.700 0.003 0.000 2.537 338 S HA 0.464 4.945 4.470 0.019 0.000 0.301 338 S C 0.759 175.345 174.600 -0.023 0.000 1.092 338 S CA -0.953 57.231 58.200 -0.027 0.000 1.048 338 S CB 2.215 65.386 63.200 -0.048 0.000 1.053 338 S HN 0.254 nan 8.310 nan 0.000 0.501 339 Q N 0.913 120.694 119.800 -0.032 0.000 2.123 339 Q HA 0.089 4.440 4.340 0.019 0.000 0.196 339 Q C 0.092 176.075 176.000 -0.028 0.000 0.958 339 Q CA 0.776 56.566 55.803 -0.022 0.000 0.841 339 Q CB -0.050 28.678 28.738 -0.017 0.000 0.915 339 Q HN 0.630 nan 8.270 nan 0.000 0.455 340 K N 1.801 122.172 120.400 -0.049 0.000 2.319 340 K HA 0.054 4.385 4.320 0.019 0.000 0.265 340 K C 0.327 176.896 176.600 -0.051 0.000 1.000 340 K CA 0.041 56.296 56.287 -0.053 0.000 0.943 340 K CB 0.611 33.059 32.500 -0.086 0.000 0.950 340 K HN 0.142 nan 8.250 nan 0.000 0.485 341 T N -1.282 113.246 114.554 -0.043 0.000 2.813 341 T HA 0.049 4.410 4.350 0.019 0.000 0.297 341 T C 1.048 175.709 174.700 -0.065 0.000 1.036 341 T CA -0.422 61.653 62.100 -0.042 0.000 1.044 341 T CB 0.858 69.707 68.868 -0.031 0.000 0.993 341 T HN 0.559 nan 8.240 nan 0.000 0.535 342 E N -0.204 119.953 120.200 -0.071 0.000 2.153 342 E HA -0.117 4.245 4.350 0.019 0.000 0.194 342 E C 2.598 179.123 176.600 -0.124 0.000 0.988 342 E CA 0.758 57.090 56.400 -0.114 0.000 0.811 342 E CB -0.052 29.571 29.700 -0.129 0.000 0.746 342 E HN 0.505 nan 8.360 nan 0.000 0.466 343 R N 0.943 121.391 120.500 -0.086 0.000 2.081 343 R HA -0.151 4.201 4.340 0.019 0.000 0.235 343 R C 1.826 178.093 176.300 -0.054 0.000 1.131 343 R CA 1.853 57.913 56.100 -0.067 0.000 0.960 343 R CB -0.605 29.672 30.300 -0.039 0.000 0.856 343 R HN 0.366 nan 8.270 nan 0.000 0.436 344 E N 0.204 120.375 120.200 -0.049 0.000 2.110 344 E HA -0.098 4.264 4.350 0.019 0.000 0.193 344 E C 2.207 178.769 176.600 -0.063 0.000 0.988 344 E CA 1.700 58.076 56.400 -0.040 0.000 0.804 344 E CB -0.198 29.480 29.700 -0.035 0.000 0.745 344 E HN 0.401 nan 8.360 nan 0.000 0.458 345 L N 0.431 121.595 121.223 -0.099 0.000 2.093 345 L HA -0.152 4.200 4.340 0.019 0.000 0.208 345 L C 2.461 179.247 176.870 -0.140 0.000 1.085 345 L CA 0.244 55.006 54.840 -0.131 0.000 0.755 345 L CB -0.257 41.711 42.059 -0.151 0.000 0.904 345 L HN 0.200 nan 8.230 nan 0.000 0.435 346 L N 0.021 121.150 121.223 -0.157 0.000 2.083 346 L HA -0.223 4.129 4.340 0.019 0.000 0.209 346 L C 1.995 178.762 176.870 -0.172 0.000 1.083 346 L CA 1.875 56.582 54.840 -0.222 0.000 0.752 346 L CB -0.677 41.264 42.059 -0.197 0.000 0.899 346 L HN 0.195 nan 8.230 nan 0.000 0.433 347 D N -0.809 119.576 120.400 -0.025 0.000 2.117 347 D HA -0.151 4.501 4.640 0.019 0.000 0.197 347 D C 2.352 178.685 176.300 0.055 0.000 0.987 347 D CA 1.599 55.642 54.000 0.072 0.000 0.829 347 D CB -0.291 40.544 40.800 0.057 0.000 0.961 347 D HN 0.283 nan 8.370 nan 0.000 0.460 348 V N 0.778 120.696 119.914 0.007 0.000 2.332 348 V HA -0.215 3.916 4.120 0.019 0.000 0.248 348 V C 2.656 178.781 176.094 0.051 0.000 1.055 348 V CA 1.085 63.400 62.300 0.025 0.000 1.038 348 V CB -0.479 31.320 31.823 -0.039 0.000 0.651 348 V HN 0.063 nan 8.190 nan 0.000 0.450 349 V N -0.690 119.226 119.914 0.004 0.000 2.307 349 V HA -0.240 3.891 4.120 0.019 0.000 0.245 349 V C 2.453 178.618 176.094 0.118 0.000 1.045 349 V CA 1.943 64.289 62.300 0.076 0.000 1.024 349 V CB -0.899 30.836 31.823 -0.147 0.000 0.651 349 V HN 0.583 nan 8.190 nan 0.000 0.449 350 H N 0.460 119.573 119.070 0.072 0.000 2.387 350 H HA -0.115 4.453 4.556 0.020 0.000 0.299 350 H C 2.433 177.790 175.328 0.048 0.000 1.099 350 H CA 1.744 57.825 56.048 0.056 0.000 1.315 350 H CB -0.175 29.599 29.762 0.020 0.000 1.380 350 H HN 0.323 nan 8.280 nan 0.000 0.513 351 K N 0.637 121.129 120.400 0.153 0.000 2.288 351 K HA 0.015 4.347 4.320 0.019 0.000 0.201 351 K C 1.602 178.202 176.600 -0.000 0.000 1.048 351 K CA 0.621 56.950 56.287 0.070 0.000 0.956 351 K CB 0.108 32.641 32.500 0.056 0.000 0.746 351 K HN 0.519 nan 8.250 nan 0.000 0.461 352 N N -1.343 117.331 118.700 -0.043 0.000 2.197 352 N HA 0.215 4.966 4.740 0.019 0.000 0.201 352 N C -0.757 174.374 175.510 -0.632 0.000 1.148 352 N CA 0.215 53.068 53.050 -0.328 0.000 0.883 352 N CB 0.702 38.929 38.487 -0.433 0.000 1.012 352 N HN 0.177 nan 8.380 nan 0.000 0.507 353 F N 0.190 120.125 119.950 -0.025 0.000 2.588 353 F HA 0.315 4.853 4.527 0.019 0.000 0.310 353 F C -0.454 175.392 175.800 0.077 0.000 1.082 353 F CA -1.146 56.850 58.000 -0.007 0.000 0.929 353 F CB 1.991 40.941 39.000 -0.084 0.000 1.254 353 F HN -0.298 nan 8.300 nan 0.000 0.455 354 D N 2.847 123.444 120.400 0.328 0.000 2.440 354 D HA 0.329 4.981 4.640 0.019 0.000 0.252 354 D C -0.317 176.151 176.300 0.280 0.000 1.180 354 D CA -0.133 54.017 54.000 0.251 0.000 0.894 354 D CB 1.173 42.086 40.800 0.188 0.000 1.111 354 D HN 0.553 nan 8.370 nan 0.000 0.544 355 L N 3.195 124.571 121.223 0.255 0.000 2.688 355 L HA 0.282 4.634 4.340 0.019 0.000 0.234 355 L C 1.085 178.141 176.870 0.310 0.000 1.192 355 L CA -0.193 54.811 54.840 0.274 0.000 0.984 355 L CB -0.090 42.102 42.059 0.222 0.000 1.232 355 L HN 0.030 nan 8.230 nan 0.000 0.465 356 R N 1.434 122.086 120.500 0.254 0.000 2.537 356 R HA 0.067 4.418 4.340 0.019 0.000 0.280 356 R C -1.185 175.232 176.300 0.195 0.000 1.058 356 R CA -1.370 54.871 56.100 0.235 0.000 1.057 356 R CB 0.477 30.883 30.300 0.176 0.000 0.973 356 R HN -0.096 nan 8.270 nan 0.000 0.438 357 P HA -0.151 nan 4.420 nan 0.000 0.218 357 P C 1.049 178.489 177.300 0.232 0.000 1.148 357 P CA 1.343 64.532 63.100 0.148 0.000 0.822 357 P CB 0.127 31.857 31.700 0.050 0.000 0.784 358 G N -0.533 108.391 108.800 0.207 0.000 2.598 358 G HA2 -0.041 3.930 3.960 0.019 0.000 0.215 358 G HA3 -0.041 3.930 3.960 0.019 0.000 0.215 358 G C 1.435 176.390 174.900 0.093 0.000 1.131 358 G CA 0.273 45.476 45.100 0.172 0.000 0.785 358 G HN 0.214 nan 8.290 nan 0.000 0.539 359 V N 0.495 120.480 119.914 0.117 0.000 2.672 359 V HA 0.100 4.231 4.120 0.019 0.000 0.242 359 V C 2.605 178.772 176.094 0.122 0.000 1.059 359 V CA 0.354 62.723 62.300 0.115 0.000 1.081 359 V CB -0.219 31.692 31.823 0.148 0.000 0.752 359 V HN 0.306 nan 8.190 nan 0.000 0.472 360 I N 0.462 121.126 120.570 0.157 0.000 2.185 360 I HA -0.290 3.891 4.170 0.019 0.000 0.246 360 I C 2.577 178.717 176.117 0.037 0.000 1.088 360 I CA 1.834 63.224 61.300 0.149 0.000 1.347 360 I CB -0.471 37.631 38.000 0.170 0.000 1.041 360 I HN 0.252 nan 8.210 nan 0.000 0.415 361 V N 0.788 120.674 119.914 -0.047 0.000 2.392 361 V HA -0.322 3.809 4.120 0.019 0.000 0.249 361 V C 2.642 178.641 176.094 -0.158 0.000 1.059 361 V CA 2.127 64.281 62.300 -0.245 0.000 1.051 361 V CB -0.459 30.859 31.823 -0.840 0.000 0.658 361 V HN 0.372 nan 8.190 nan 0.000 0.455 362 R N -0.554 119.894 120.500 -0.087 0.000 2.057 362 R HA -0.103 4.249 4.340 0.019 0.000 0.229 362 R C 2.130 178.416 176.300 -0.023 0.000 1.136 362 R CA 1.894 57.968 56.100 -0.044 0.000 0.952 362 R CB -0.335 29.963 30.300 -0.003 0.000 0.848 362 R HN 0.540 nan 8.270 nan 0.000 0.430 363 D N 0.253 120.655 120.400 0.004 0.000 2.144 363 D HA -0.131 4.520 4.640 0.019 0.000 0.199 363 D C 1.392 177.588 176.300 -0.175 0.000 0.984 363 D CA 1.224 55.209 54.000 -0.025 0.000 0.834 363 D CB 0.151 40.996 40.800 0.076 0.000 0.955 363 D HN 0.286 nan 8.370 nan 0.000 0.465 364 L N -0.194 120.937 121.223 -0.153 0.000 2.728 364 L HA 0.122 4.474 4.340 0.019 0.000 0.238 364 L C -0.018 176.860 176.870 0.015 0.000 1.143 364 L CA -0.203 54.571 54.840 -0.111 0.000 0.937 364 L CB 0.378 42.424 42.059 -0.023 0.000 1.225 364 L HN -0.163 nan 8.230 nan 0.000 0.507 365 D N 1.010 121.398 120.400 -0.021 0.000 2.699 365 D HA -0.195 4.456 4.640 0.019 0.000 0.239 365 D C 0.680 176.995 176.300 0.025 0.000 1.136 365 D CA 0.557 54.548 54.000 -0.015 0.000 0.668 365 D CB -0.971 39.816 40.800 -0.022 0.000 1.060 365 D HN 0.256 nan 8.370 nan 0.000 0.429 366 L N -0.332 120.911 121.223 0.033 0.000 2.599 366 L HA 0.032 4.384 4.340 0.019 0.000 0.230 366 L C 2.049 179.049 176.870 0.215 0.000 1.141 366 L CA 0.375 55.313 54.840 0.163 0.000 0.877 366 L CB -0.049 42.131 42.059 0.202 0.000 1.009 366 L HN 0.042 nan 8.230 nan 0.000 0.447 367 K N -0.491 119.960 120.400 0.085 0.000 2.404 367 K HA 0.076 4.407 4.320 0.019 0.000 0.194 367 K C 0.213 176.885 176.600 0.121 0.000 1.023 367 K CA -0.065 56.302 56.287 0.134 0.000 1.094 367 K CB 0.310 32.841 32.500 0.051 0.000 0.841 367 K HN 0.026 nan 8.250 nan 0.000 0.523 368 K N 2.365 122.800 120.400 0.057 0.000 2.368 368 K HA 0.075 4.407 4.320 0.019 0.000 0.282 368 K C -2.320 174.272 176.600 -0.014 0.000 1.035 368 K CA -1.955 54.337 56.287 0.007 0.000 0.973 368 K CB 0.536 33.016 32.500 -0.033 0.000 0.957 368 K HN -0.073 nan 8.250 nan 0.000 0.474 369 P HA 0.084 nan 4.420 nan 0.000 0.230 369 P C 0.066 177.370 177.300 0.008 0.000 1.791 369 P CA -0.144 62.999 63.100 0.071 0.000 1.020 369 P CB -0.496 31.251 31.700 0.078 0.000 1.977 370 I N -4.707 115.789 120.570 -0.123 0.000 3.974 370 I HA 0.244 4.425 4.170 0.019 0.000 0.334 370 I C 1.065 177.158 176.117 -0.040 0.000 1.437 370 I CA -0.577 60.685 61.300 -0.064 0.000 1.113 370 I CB -0.847 37.144 38.000 -0.016 0.000 1.063 370 I HN -0.184 nan 8.210 nan 0.000 0.400 371 Y N 0.915 121.288 120.300 0.121 0.000 2.314 371 Y HA -0.049 4.512 4.550 0.019 0.000 0.293 371 Y C 2.681 178.613 175.900 0.053 0.000 1.129 371 Y CA 1.688 59.845 58.100 0.096 0.000 1.201 371 Y CB -0.463 38.060 38.460 0.105 0.000 0.999 371 Y HN 0.356 nan 8.280 nan 0.000 0.541 372 Q N 0.909 120.821 119.800 0.187 0.000 2.181 372 Q HA -0.224 4.128 4.340 0.019 0.000 0.205 372 Q C 1.734 177.774 176.000 0.067 0.000 0.980 372 Q CA 1.552 57.413 55.803 0.098 0.000 0.862 372 Q CB -0.024 28.741 28.738 0.046 0.000 0.905 372 Q HN 0.453 nan 8.270 nan 0.000 0.429 373 K N -0.377 120.083 120.400 0.100 0.000 2.209 373 K HA -0.120 4.212 4.320 0.019 0.000 0.204 373 K C 2.112 178.808 176.600 0.160 0.000 1.048 373 K CA 1.641 58.029 56.287 0.169 0.000 0.940 373 K CB -0.123 32.546 32.500 0.282 0.000 0.729 373 K HN 0.394 nan 8.250 nan 0.000 0.451 374 T N -1.660 112.866 114.554 -0.047 0.000 3.023 374 T HA 0.088 4.450 4.350 0.019 0.000 0.266 374 T C 1.889 176.251 174.700 -0.564 0.000 1.093 374 T CA 0.665 62.507 62.100 -0.430 0.000 1.129 374 T CB 0.074 68.603 68.868 -0.564 0.000 0.899 374 T HN 0.117 nan 8.240 nan 0.000 0.491 375 A N -0.380 122.308 122.820 -0.219 0.000 2.238 375 A HA 0.457 4.788 4.320 0.019 0.000 0.208 375 A C 1.064 178.584 177.584 -0.107 0.000 1.177 375 A CA -0.199 51.779 52.037 -0.098 0.000 0.804 375 A CB -0.830 18.188 19.000 0.031 0.000 0.823 375 A HN 0.628 nan 8.150 nan 0.000 0.482 376 C N -2.754 116.437 119.300 -0.181 0.000 2.898 376 C HA 0.577 5.049 4.460 0.019 0.000 0.304 376 C C -0.474 174.292 174.990 -0.374 0.000 1.237 376 C CA -0.314 58.482 59.018 -0.370 0.000 1.529 376 C CB 0.161 27.539 27.740 -0.604 0.000 2.021 376 C HN 0.863 nan 8.230 nan 0.000 0.474 377 Y N 1.809 122.018 120.300 -0.151 0.000 4.879 377 Y HA -0.059 4.502 4.550 0.019 0.000 0.247 377 Y C 0.732 176.150 175.900 -0.802 0.000 0.985 377 Y CA 1.916 59.781 58.100 -0.392 0.000 2.000 377 Y CB -1.871 36.497 38.460 -0.153 0.000 1.519 377 Y HN 2.099 nan 8.280 nan 0.000 0.613 378 G N -0.782 107.753 108.800 -0.442 0.000 2.907 378 G HA2 -0.161 3.811 3.960 0.019 0.000 0.686 378 G HA3 -0.161 3.811 3.960 0.019 0.000 0.686 378 G C 0.163 175.020 174.900 -0.071 0.000 1.115 378 G CA -0.274 44.703 45.100 -0.204 0.000 0.760 378 G HN 0.536 nan 8.290 nan 0.000 0.620 379 H N 0.293 119.233 119.070 -0.216 0.000 2.535 379 H HA 0.156 4.724 4.556 0.019 0.000 0.273 379 H C 0.489 175.719 175.328 -0.163 0.000 0.983 379 H CA 1.122 56.944 56.048 -0.376 0.000 1.238 379 H CB 0.316 29.666 29.762 -0.686 0.000 1.412 379 H HN 0.342 nan 8.280 nan 0.000 0.562 380 F N -0.658 119.506 119.950 0.356 0.000 2.546 380 F HA 0.486 5.025 4.527 0.020 0.000 0.320 380 F C 1.249 177.236 175.800 0.312 0.000 1.076 380 F CA -0.550 57.663 58.000 0.355 0.000 0.928 380 F CB 1.946 41.118 39.000 0.287 0.000 1.189 380 F HN 0.125 nan 8.300 nan 0.000 0.465 381 G N 1.607 110.695 108.800 0.479 0.000 2.259 381 G HA2 -0.216 3.756 3.960 0.019 0.000 0.217 381 G HA3 -0.216 3.756 3.960 0.019 0.000 0.217 381 G C 0.206 175.228 174.900 0.204 0.000 1.001 381 G CA -0.728 44.561 45.100 0.316 0.000 0.627 381 G HN 0.587 nan 8.290 nan 0.000 0.501 382 R N 1.226 121.848 120.500 0.204 0.000 2.297 382 R HA 0.536 4.887 4.340 0.019 0.000 0.308 382 R C 1.758 177.991 176.300 -0.111 0.000 1.029 382 R CA 0.311 56.436 56.100 0.042 0.000 0.929 382 R CB 1.313 31.639 30.300 0.044 0.000 1.046 382 R HN 0.353 nan 8.270 nan 0.000 0.461 383 S N 1.731 117.334 115.700 -0.163 0.000 2.453 383 S HA -0.170 4.312 4.470 0.019 0.000 0.231 383 S C 1.420 175.840 174.600 -0.299 0.000 1.005 383 S CA 0.964 59.061 58.200 -0.171 0.000 0.949 383 S CB -0.147 62.985 63.200 -0.113 0.000 0.774 383 S HN 0.807 nan 8.310 nan 0.000 0.510 384 E N 0.254 120.158 120.200 -0.494 0.000 2.347 384 E HA -0.023 4.338 4.350 0.019 0.000 0.196 384 E C -0.537 175.653 176.600 -0.684 0.000 1.008 384 E CA 0.120 56.167 56.400 -0.588 0.000 0.852 384 E CB -0.351 28.936 29.700 -0.688 0.000 0.783 384 E HN 0.559 nan 8.360 nan 0.000 0.505 385 F N 1.382 121.008 119.950 -0.539 0.000 2.396 385 F HA 0.274 4.812 4.527 0.019 0.000 0.343 385 F C -1.514 173.711 175.800 -0.958 0.000 1.104 385 F CA -3.071 54.316 58.000 -1.022 0.000 1.161 385 F CB 0.860 38.819 39.000 -1.734 0.000 1.146 385 F HN -0.203 nan 8.300 nan 0.000 0.522 386 P HA -0.175 nan 4.420 nan 0.000 0.218 386 P C 1.091 178.199 177.300 -0.319 0.000 1.148 386 P CA 1.614 64.504 63.100 -0.349 0.000 0.822 386 P CB -0.148 31.430 31.700 -0.203 0.000 0.784 387 W N -0.377 120.822 121.300 -0.168 0.000 2.825 387 W HA 0.111 4.782 4.660 0.018 0.000 0.243 387 W C 1.061 177.657 176.519 0.128 0.000 1.293 387 W CA 0.323 57.575 57.345 -0.154 0.000 1.403 387 W CB -1.093 28.333 29.460 -0.057 0.000 1.134 387 W HN -0.103 nan 8.180 nan 0.000 0.666 388 E N 0.810 120.966 120.200 -0.073 0.000 2.474 388 E HA 0.070 4.431 4.350 0.019 0.000 0.195 388 E C 0.030 176.687 176.600 0.095 0.000 1.039 388 E CA 0.144 56.579 56.400 0.058 0.000 0.881 388 E CB 0.450 30.127 29.700 -0.039 0.000 0.970 388 E HN 0.137 nan 8.360 nan 0.000 0.486 389 V N 5.327 125.301 119.914 0.100 0.000 2.353 389 V HA 0.145 4.277 4.120 0.019 0.000 0.264 389 V C -2.106 174.200 176.094 0.353 0.000 1.049 389 V CA -1.644 60.745 62.300 0.149 0.000 0.896 389 V CB 0.598 32.465 31.823 0.073 0.000 1.025 389 V HN -0.017 nan 8.190 nan 0.000 0.475 390 P HA 0.060 nan 4.420 nan 0.000 0.266 390 P C -0.272 177.186 177.300 0.264 0.000 1.195 390 P CA -0.186 63.072 63.100 0.263 0.000 0.768 390 P CB 0.788 32.571 31.700 0.137 0.000 0.838 391 R N 1.765 122.377 120.500 0.187 0.000 2.390 391 R HA 0.182 4.534 4.340 0.019 0.000 0.291 391 R C -0.271 176.034 176.300 0.009 0.000 1.070 391 R CA -0.577 55.574 56.100 0.085 0.000 1.014 391 R CB 0.542 30.744 30.300 -0.164 0.000 1.007 391 R HN 0.151 nan 8.270 nan 0.000 0.466 392 K N 5.405 125.812 120.400 0.012 0.000 2.412 392 K HA 0.155 4.486 4.320 0.019 0.000 0.284 392 K C 0.004 176.584 176.600 -0.034 0.000 1.046 392 K CA -0.145 56.145 56.287 0.006 0.000 0.999 392 K CB -0.058 32.443 32.500 0.003 0.000 0.941 392 K HN 0.452 nan 8.250 nan 0.000 0.474 393 L N 2.054 123.298 121.223 0.035 0.000 2.312 393 L HA 0.434 4.786 4.340 0.019 0.000 0.281 393 L C 0.033 176.959 176.870 0.094 0.000 1.070 393 L CA -1.147 53.738 54.840 0.076 0.000 0.805 393 L CB 1.438 43.621 42.059 0.206 0.000 1.174 393 L HN 0.314 nan 8.230 nan 0.000 0.434 394 V N 4.197 124.131 119.914 0.032 0.000 2.383 394 V HA 0.510 4.642 4.120 0.019 0.000 0.275 394 V C -0.236 175.913 176.094 0.091 0.000 1.036 394 V CA -0.242 62.032 62.300 -0.042 0.000 0.889 394 V CB 0.679 32.466 31.823 -0.060 0.000 0.985 394 V HN 0.662 nan 8.190 nan 0.000 0.459 395 F N 0.000 119.930 119.950 -0.034 0.000 2.286 395 F HA 0.000 4.541 4.527 0.023 0.000 0.279 395 F CA 0.000 57.985 58.000 -0.024 0.000 1.383 395 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 395 F HN 0.000 nan 8.300 nan 0.000 0.574