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 2j42_1_A DATA FIRST_RESID 18 DATA SEQUENCE FTINGLMGYY FENDFFNLNI ISPTLDGNLT FSKEDINSIL GNKIIKSARW DATA SEQUENCE IGLIKPSITG EYILSTNSPN CRVELNGEIF NLSLNTSNTV NLIQGNVYDI DATA SEQUENCE RIEQLMSENQ LLKNYEGIKL YWETSDIIKE IIPSEVLLKP NYSNTNEXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXRD TDRDGIPDEW EINGYTVMNQ KAVAWDDKFA DATA SEQUENCE ANGYKKYVSN PFKPCTANDP YTDFEKVSGQ IDPSVSMVAR DPMISAYPIV DATA SEQUENCE GVQMERLVVS KSEXXXXXXX XXXXXSTSHS STNINTVGAE VXXXXXXXXX DATA SEQUENCE XXXXXXXSAS ANYSHTWQNT STVDDTTXXX XXXXXSINTA ESAYINPNIR DATA SEQUENCE YYNTGTAPVY NVTPTTTIVI DKQSVATIKG QESLIGDYLN PGGTYPIIGE DATA SEQUENCE PPMALNTMXX XXXXLIPINY NQLKSIDNGG TVMLSTSQFT GNFAKYNSNG DATA SEQUENCE NLVTDGNNWG PYLGTIKSTT ASLTLSLPDQ TTQVAVVAPN FSXXXDKTPR DATA SEQUENCE LTLEQALVKA FRLEKKNGKF YFHGMEISXX XKIQVFLDRN TNVDFENQLK DATA SEQUENCE NTANKDIMNC IIKRNMNILV KVIT 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 18 F HA 0.000 nan 4.527 nan 0.000 0.279 18 F C 0.000 175.827 175.800 0.046 0.000 0.967 18 F CA 0.000 58.035 58.000 0.058 0.000 1.383 18 F CB 0.000 39.053 39.000 0.089 0.000 1.145 19 T N 0.102 114.696 114.554 0.065 0.000 2.592 19 T HA -0.195 4.155 4.350 0.000 0.000 0.267 19 T C 1.293 176.058 174.700 0.108 0.000 1.060 19 T CA 1.237 63.370 62.100 0.055 0.000 1.167 19 T CB -0.285 68.578 68.868 -0.009 0.000 0.863 19 T HN 0.347 nan 8.240 nan 0.000 0.431 20 I N 2.746 123.414 120.570 0.163 0.000 2.553 20 I HA 0.326 4.496 4.170 0.000 0.000 0.295 20 I C 0.141 176.383 176.117 0.208 0.000 1.128 20 I CA 0.057 61.448 61.300 0.151 0.000 2.128 20 I CB -1.906 36.162 38.000 0.113 0.000 1.543 20 I HN 0.241 nan 8.210 nan 0.000 0.970 21 N N 3.294 122.088 118.700 0.157 0.000 2.519 21 N HA 0.677 5.417 4.740 0.000 0.000 0.286 21 N C -0.299 175.252 175.510 0.068 0.000 1.079 21 N CA 0.096 53.225 53.050 0.132 0.000 0.878 21 N CB 2.260 40.840 38.487 0.154 0.000 1.375 21 N HN 0.688 nan 8.380 nan 0.000 0.514 22 G N 1.429 110.260 108.800 0.050 0.000 2.351 22 G HA2 0.137 4.098 3.960 0.000 0.000 0.279 22 G HA3 0.137 4.098 3.960 0.000 0.000 0.279 22 G C -1.984 172.929 174.900 0.023 0.000 1.297 22 G CA -0.764 44.343 45.100 0.012 0.000 0.886 22 G HN 0.348 nan 8.290 nan 0.000 0.493 23 L N 0.467 121.695 121.223 0.008 0.000 2.317 23 L HA 0.620 4.960 4.340 0.000 0.000 0.281 23 L C -0.051 176.879 176.870 0.100 0.000 1.024 23 L CA -0.789 54.080 54.840 0.047 0.000 0.810 23 L CB 1.718 43.786 42.059 0.016 0.000 1.240 23 L HN 0.626 nan 8.230 nan 0.000 0.427 24 M N 2.135 121.823 119.600 0.146 0.000 2.162 24 M HA 0.405 4.885 4.480 0.000 0.000 0.356 24 M C 0.187 176.538 176.300 0.086 0.000 1.303 24 M CA -0.149 55.222 55.300 0.118 0.000 1.116 24 M CB 1.151 33.890 32.600 0.232 0.000 1.632 24 M HN 0.518 nan 8.290 nan 0.000 0.469 25 G N 3.659 112.427 108.800 -0.053 0.000 2.471 25 G HA2 0.646 4.606 3.960 0.000 0.000 0.332 25 G HA3 0.646 4.606 3.960 0.000 0.000 0.332 25 G C -1.947 172.378 174.900 -0.960 0.000 1.176 25 G CA -0.327 44.670 45.100 -0.173 0.000 0.949 25 G HN 0.643 nan 8.290 nan 0.000 0.488 26 Y N -0.393 119.303 120.300 -1.007 0.000 2.332 26 Y HA 0.408 4.958 4.550 0.000 0.000 0.325 26 Y C -0.990 174.124 175.900 -1.310 0.000 1.054 26 Y CA -0.746 56.777 58.100 -0.962 0.000 1.119 26 Y CB 1.820 39.878 38.460 -0.671 0.000 1.168 26 Y HN 0.514 nan 8.280 nan 0.000 0.439 27 Y N 2.762 122.757 120.300 -0.509 0.000 2.446 27 Y HA 0.755 5.305 4.550 0.000 0.000 0.338 27 Y C -0.948 174.636 175.900 -0.527 0.000 1.055 27 Y CA -1.430 56.467 58.100 -0.339 0.000 1.101 27 Y CB 1.493 39.958 38.460 0.009 0.000 1.221 27 Y HN 0.326 nan 8.280 nan 0.000 0.460 28 F N -0.301 119.784 119.950 0.226 0.000 2.547 28 F HA 0.365 4.892 4.527 0.000 0.000 0.316 28 F C 0.830 176.693 175.800 0.106 0.000 1.121 28 F CA -1.533 56.559 58.000 0.153 0.000 0.911 28 F CB 1.773 40.850 39.000 0.130 0.000 1.179 28 F HN 0.406 nan 8.300 nan 0.000 0.443 29 E N 1.137 121.491 120.200 0.256 0.000 2.274 29 E HA -0.048 4.302 4.350 0.000 0.000 0.194 29 E C -0.260 176.397 176.600 0.095 0.000 0.996 29 E CA 0.833 57.321 56.400 0.147 0.000 0.840 29 E CB -0.083 29.688 29.700 0.118 0.000 0.772 29 E HN 0.581 nan 8.360 nan 0.000 0.491 30 N N 1.189 119.959 118.700 0.117 0.000 2.499 30 N HA 0.042 4.782 4.740 0.000 0.000 0.281 30 N C -0.192 175.235 175.510 -0.140 0.000 1.098 30 N CA -0.147 52.919 53.050 0.026 0.000 0.979 30 N CB 0.980 39.513 38.487 0.075 0.000 1.121 30 N HN -0.071 nan 8.380 nan 0.000 0.466 31 D N 0.770 120.975 120.400 -0.324 0.000 2.411 31 D HA -0.094 4.546 4.640 0.000 0.000 0.226 31 D C -0.467 174.959 176.300 -1.457 0.000 0.988 31 D CA 1.158 54.660 54.000 -0.830 0.000 0.938 31 D CB -0.148 40.053 40.800 -0.998 0.000 0.883 31 D HN 0.484 nan 8.370 nan 0.000 0.525 32 F N -0.312 119.388 119.950 -0.418 0.000 2.706 32 F HA 0.154 4.681 4.527 0.000 0.000 0.365 32 F C -0.685 174.650 175.800 -0.776 0.000 1.469 32 F CA -1.154 56.394 58.000 -0.753 0.000 1.110 32 F CB -0.146 38.579 39.000 -0.458 0.000 1.893 32 F HN -0.341 nan 8.300 nan 0.000 0.573 33 F N 0.773 120.363 119.950 -0.600 0.000 2.027 33 F HA -0.282 4.245 4.527 0.000 0.000 0.298 33 F C 0.399 176.065 175.800 -0.222 0.000 1.074 33 F CA -0.107 57.216 58.000 -1.129 0.000 1.029 33 F CB -1.050 37.340 39.000 -1.017 0.000 1.539 33 F HN 0.590 nan 8.300 nan 0.000 0.746 34 N N 1.391 120.341 118.700 0.418 0.000 1.958 34 N HA 0.192 4.932 4.740 0.000 0.000 0.223 34 N C -0.382 175.300 175.510 0.287 0.000 1.395 34 N CA -0.166 53.053 53.050 0.283 0.000 0.737 34 N CB 0.856 39.443 38.487 0.166 0.000 1.155 34 N HN 0.444 nan 8.380 nan 0.000 0.529 35 L N 0.457 121.980 121.223 0.501 0.000 0.586 35 L HA -0.255 4.085 4.340 0.000 0.000 0.356 35 L C 0.350 177.276 176.870 0.094 0.000 0.958 35 L CA 0.697 55.514 54.840 -0.037 0.000 1.223 35 L CB -0.599 41.248 42.059 -0.353 0.000 0.019 35 L HN 0.413 nan 8.230 nan 0.000 0.091 36 N N -0.976 117.821 118.700 0.162 0.000 2.489 36 N HA 0.235 4.975 4.740 0.000 0.000 0.302 36 N C -0.873 174.953 175.510 0.527 0.000 1.028 36 N CA 0.911 54.193 53.050 0.386 0.000 1.764 36 N CB 0.265 38.896 38.487 0.239 0.000 2.226 36 N HN 0.480 nan 8.380 nan 0.000 1.198 37 I N 1.057 121.859 120.570 0.387 0.000 2.908 37 I HA 0.446 4.616 4.170 0.000 0.000 0.300 37 I C -1.390 174.856 176.117 0.215 0.000 1.385 37 I CA -0.597 60.936 61.300 0.388 0.000 1.004 37 I CB 2.928 41.115 38.000 0.312 0.000 1.309 37 I HN -0.108 nan 8.210 nan 0.000 0.449 38 I N 3.716 124.401 120.570 0.190 0.000 2.517 38 I HA 0.246 4.416 4.170 0.000 0.000 0.280 38 I C -0.626 175.464 176.117 -0.045 0.000 1.061 38 I CA -0.063 61.222 61.300 -0.025 0.000 1.091 38 I CB 1.755 39.811 38.000 0.093 0.000 1.205 38 I HN 0.601 nan 8.210 nan 0.000 0.459 39 S N 6.683 122.321 115.700 -0.104 0.000 2.526 39 S HA 0.731 5.201 4.470 0.000 0.000 0.293 39 S C -2.805 171.758 174.600 -0.062 0.000 1.092 39 S CA -1.522 56.614 58.200 -0.107 0.000 0.980 39 S CB 2.366 65.426 63.200 -0.234 0.000 1.048 39 S HN 0.202 nan 8.310 nan 0.000 0.483 40 P HA 0.332 nan 4.420 nan 0.000 0.275 40 P C -0.507 176.808 177.300 0.024 0.000 1.266 40 P CA -0.190 62.911 63.100 0.001 0.000 0.793 40 P CB 0.413 32.111 31.700 -0.003 0.000 1.074 41 T N -2.143 112.430 114.554 0.032 0.000 2.881 41 T HA 0.266 4.616 4.350 0.000 0.000 0.290 41 T C 0.842 175.530 174.700 -0.019 0.000 1.000 41 T CA -0.714 61.387 62.100 0.002 0.000 0.978 41 T CB 1.142 69.986 68.868 -0.040 0.000 0.997 41 T HN 0.146 nan 8.240 nan 0.000 0.443 42 L N 1.771 122.980 121.223 -0.024 0.000 2.127 42 L HA 0.064 4.404 4.340 0.000 0.000 0.211 42 L C 0.334 177.182 176.870 -0.037 0.000 1.089 42 L CA 2.437 57.266 54.840 -0.018 0.000 0.757 42 L CB -0.534 41.518 42.059 -0.011 0.000 0.899 42 L HN 1.020 nan 8.230 nan 0.000 0.434 43 D N -4.699 115.656 120.400 -0.074 0.000 5.026 43 D HA 0.127 4.767 4.640 0.000 0.000 0.305 43 D C 1.155 177.347 176.300 -0.179 0.000 1.853 43 D CA 0.151 54.084 54.000 -0.110 0.000 1.007 43 D CB -0.721 40.027 40.800 -0.086 0.000 1.740 43 D HN -0.229 nan 8.370 nan 0.000 0.674 44 G N -0.929 107.752 108.800 -0.199 0.000 2.650 44 G HA2 -0.013 3.947 3.960 0.000 0.000 0.214 44 G HA3 -0.013 3.947 3.960 0.000 0.000 0.214 44 G C 0.330 175.057 174.900 -0.287 0.000 1.136 44 G CA 0.233 45.171 45.100 -0.271 0.000 0.789 44 G HN 0.225 nan 8.290 nan 0.000 0.536 45 N N 1.259 119.834 118.700 -0.209 0.000 2.767 45 N HA 0.217 4.957 4.740 0.000 0.000 0.238 45 N C 0.274 175.672 175.510 -0.187 0.000 1.083 45 N CA -0.261 52.678 53.050 -0.184 0.000 0.964 45 N CB 0.285 38.715 38.487 -0.094 0.000 1.252 45 N HN 0.048 nan 8.380 nan 0.000 0.512 46 L N 2.266 123.298 121.223 -0.319 0.000 2.416 46 L HA 0.141 4.481 4.340 0.000 0.000 0.243 46 L C 1.092 177.910 176.870 -0.086 0.000 1.373 46 L CA -0.234 54.390 54.840 -0.361 0.000 1.227 46 L CB -1.461 39.941 42.059 -1.095 0.000 1.428 46 L HN 0.354 nan 8.230 nan 0.000 0.425 47 T N -2.728 111.831 114.554 0.008 0.000 2.923 47 T HA 0.558 4.908 4.350 0.000 0.000 0.281 47 T C -0.486 174.310 174.700 0.161 0.000 0.995 47 T CA -0.528 61.627 62.100 0.092 0.000 0.985 47 T CB 2.518 71.440 68.868 0.090 0.000 1.114 47 T HN 0.124 nan 8.240 nan 0.000 0.548 48 F N 1.861 121.748 119.950 -0.105 0.000 3.159 48 F HA 0.420 4.947 4.527 0.000 0.000 0.394 48 F C 0.006 175.617 175.800 -0.315 0.000 1.214 48 F CA -1.386 56.498 58.000 -0.193 0.000 1.241 48 F CB 0.262 39.071 39.000 -0.317 0.000 2.238 48 F HN 0.919 nan 8.300 nan 0.000 0.658 49 S N 3.166 118.810 115.700 -0.093 0.000 2.553 49 S HA -0.049 4.421 4.470 0.000 0.000 0.293 49 S C 1.494 175.644 174.600 -0.749 0.000 1.296 49 S CA 0.693 58.593 58.200 -0.501 0.000 1.046 49 S CB 0.529 63.659 63.200 -0.117 0.000 0.810 49 S HN 0.780 nan 8.310 nan 0.000 0.505 50 K N 2.380 122.130 120.400 -1.083 0.000 2.515 50 K HA 0.007 4.327 4.320 0.000 0.000 0.196 50 K C 1.437 177.831 176.600 -0.342 0.000 1.038 50 K CA 1.530 57.419 56.287 -0.664 0.000 0.967 50 K CB -0.077 32.158 32.500 -0.441 0.000 0.780 50 K HN 0.755 nan 8.250 nan 0.000 0.483 51 E N 0.762 120.820 120.200 -0.235 0.000 2.489 51 E HA -0.058 4.292 4.350 0.000 0.000 0.193 51 E C -0.029 176.517 176.600 -0.089 0.000 1.057 51 E CA 0.183 56.517 56.400 -0.109 0.000 0.866 51 E CB 0.335 30.012 29.700 -0.039 0.000 0.916 51 E HN 0.349 nan 8.360 nan 0.000 0.500 52 D N 0.007 120.338 120.400 -0.114 0.000 2.501 52 D HA 0.116 4.756 4.640 0.000 0.000 0.224 52 D C 0.755 177.060 176.300 0.008 0.000 1.202 52 D CA 0.031 54.054 54.000 0.040 0.000 0.829 52 D CB 0.597 41.583 40.800 0.311 0.000 1.023 52 D HN 0.371 nan 8.370 nan 0.000 0.499 53 I N -3.655 116.796 120.570 -0.198 0.000 3.994 53 I HA 0.308 4.478 4.170 0.000 0.000 0.323 53 I C 0.310 176.329 176.117 -0.163 0.000 1.501 53 I CA -0.327 60.844 61.300 -0.215 0.000 1.112 53 I CB 0.163 37.903 38.000 -0.433 0.000 1.254 53 I HN -0.356 nan 8.210 nan 0.000 0.495 54 N N 1.812 120.431 118.700 -0.135 0.000 2.466 54 N HA 0.005 4.745 4.740 0.000 0.000 0.211 54 N C 1.389 176.836 175.510 -0.104 0.000 1.256 54 N CA 0.981 53.968 53.050 -0.106 0.000 0.840 54 N CB 0.137 38.575 38.487 -0.080 0.000 1.079 54 N HN 0.702 nan 8.380 nan 0.000 0.466 55 S N -2.013 113.609 115.700 -0.130 0.000 2.649 55 S HA 0.258 4.729 4.470 0.000 0.000 0.246 55 S C 0.287 174.868 174.600 -0.032 0.000 1.057 55 S CA -0.374 57.745 58.200 -0.133 0.000 1.051 55 S CB 0.742 63.669 63.200 -0.454 0.000 1.018 55 S HN -0.086 nan 8.310 nan 0.000 0.569 56 I N 3.028 123.545 120.570 -0.088 0.000 2.359 56 I HA 0.426 4.597 4.170 0.000 0.000 0.294 56 I C 0.742 176.750 176.117 -0.181 0.000 0.987 56 I CA -0.937 60.276 61.300 -0.145 0.000 1.225 56 I CB 1.528 39.473 38.000 -0.091 0.000 1.366 56 I HN 0.286 nan 8.210 nan 0.000 0.466 57 L N 6.650 127.713 121.223 -0.267 0.000 2.136 57 L HA 0.060 4.400 4.340 0.000 0.000 0.164 57 L C 1.932 178.733 176.870 -0.115 0.000 0.785 57 L CA 1.553 56.281 54.840 -0.187 0.000 1.155 57 L CB -0.472 41.459 42.059 -0.214 0.000 1.300 57 L HN 0.738 nan 8.230 nan 0.000 0.449 58 G N -1.054 107.698 108.800 -0.080 0.000 2.450 58 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 58 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 58 G C 0.723 175.589 174.900 -0.057 0.000 1.130 58 G CA 0.872 45.940 45.100 -0.054 0.000 0.760 58 G HN 0.747 nan 8.290 nan 0.000 0.557 59 N N 0.890 119.553 118.700 -0.063 0.000 2.747 59 N HA 0.091 4.831 4.740 0.000 0.000 0.252 59 N C 1.127 176.607 175.510 -0.051 0.000 1.352 59 N CA 0.285 53.310 53.050 -0.042 0.000 0.960 59 N CB 0.180 38.651 38.487 -0.027 0.000 1.303 59 N HN 0.397 nan 8.380 nan 0.000 0.518 60 K N 0.241 120.596 120.400 -0.076 0.000 2.211 60 K HA 0.165 4.485 4.320 0.000 0.000 0.201 60 K C 0.489 177.026 176.600 -0.105 0.000 1.052 60 K CA 0.287 56.503 56.287 -0.118 0.000 0.973 60 K CB 0.155 32.565 32.500 -0.150 0.000 0.766 60 K HN 0.334 nan 8.250 nan 0.000 0.466 61 I N 3.278 123.810 120.570 -0.063 0.000 3.113 61 I HA -0.051 4.119 4.170 0.000 0.000 0.318 61 I C -0.206 175.902 176.117 -0.015 0.000 1.158 61 I CA -0.140 61.136 61.300 -0.039 0.000 2.393 61 I CB -1.035 36.952 38.000 -0.021 0.000 1.678 61 I HN -0.040 nan 8.210 nan 0.000 1.132 62 I N 5.155 125.712 120.570 -0.021 0.000 2.845 62 I HA -0.079 4.091 4.170 0.000 0.000 0.296 62 I C 1.419 177.572 176.117 0.060 0.000 1.216 62 I CA 0.671 61.995 61.300 0.040 0.000 1.438 62 I CB 0.123 38.141 38.000 0.030 0.000 1.342 62 I HN 0.605 nan 8.210 nan 0.000 0.577 63 K N 4.073 124.524 120.400 0.084 0.000 2.218 63 K HA 0.135 4.455 4.320 0.000 0.000 0.214 63 K C 0.770 177.401 176.600 0.052 0.000 1.033 63 K CA 0.582 56.886 56.287 0.029 0.000 0.949 63 K CB -0.138 32.336 32.500 -0.043 0.000 0.993 63 K HN 0.713 nan 8.250 nan 0.000 0.464 64 S N 0.143 115.908 115.700 0.109 0.000 2.776 64 S HA 0.826 5.296 4.470 0.000 0.000 0.306 64 S C -0.400 174.437 174.600 0.395 0.000 1.114 64 S CA -0.703 57.581 58.200 0.140 0.000 0.973 64 S CB 1.885 65.011 63.200 -0.123 0.000 1.250 64 S HN 0.414 nan 8.310 nan 0.000 0.549 65 A N -0.144 122.892 122.820 0.359 0.000 2.544 65 A HA 0.813 5.133 4.320 0.000 0.000 0.291 65 A C -1.376 176.100 177.584 -0.180 0.000 1.055 65 A CA -0.791 51.299 52.037 0.088 0.000 0.651 65 A CB 1.107 19.901 19.000 -0.343 0.000 1.296 65 A HN 0.761 nan 8.150 nan 0.000 0.431 66 R N 1.410 121.552 120.500 -0.596 0.000 3.009 66 R HA 0.210 4.550 4.340 0.000 0.000 0.278 66 R C -2.035 174.016 176.300 -0.416 0.000 1.515 66 R CA -0.274 55.550 56.100 -0.461 0.000 1.055 66 R CB 0.661 30.717 30.300 -0.407 0.000 1.345 66 R HN 0.765 nan 8.270 nan 0.000 0.421 67 W N 6.280 127.609 121.300 0.049 0.000 2.332 67 W HA 0.366 5.026 4.660 0.000 0.000 0.306 67 W C 0.191 176.735 176.519 0.041 0.000 1.149 67 W CA -0.635 56.738 57.345 0.046 0.000 1.271 67 W CB 0.703 30.172 29.460 0.016 0.000 1.243 67 W HN 0.385 nan 8.180 nan 0.000 0.459 68 I N 1.929 122.648 120.570 0.248 0.000 2.982 68 I HA 0.877 5.047 4.170 0.000 0.000 0.312 68 I C 0.534 176.724 176.117 0.122 0.000 1.041 68 I CA -0.033 61.344 61.300 0.129 0.000 1.053 68 I CB 2.012 40.034 38.000 0.037 0.000 1.248 68 I HN 0.522 nan 8.210 nan 0.000 0.471 69 G N 3.866 112.697 108.800 0.051 0.000 2.351 69 G HA2 0.208 4.168 3.960 0.000 0.000 0.279 69 G HA3 0.208 4.168 3.960 0.000 0.000 0.279 69 G C -1.903 173.005 174.900 0.012 0.000 1.297 69 G CA -0.834 44.283 45.100 0.028 0.000 0.886 69 G HN 0.628 nan 8.290 nan 0.000 0.493 70 L N -0.130 121.097 121.223 0.007 0.000 2.293 70 L HA 0.885 5.225 4.340 0.000 0.000 0.264 70 L C -0.205 176.667 176.870 0.003 0.000 1.029 70 L CA -1.303 53.540 54.840 0.005 0.000 0.897 70 L CB 1.913 43.961 42.059 -0.019 0.000 1.497 70 L HN 0.733 nan 8.230 nan 0.000 0.495 71 I N -0.226 120.354 120.570 0.017 0.000 2.735 71 I HA 0.293 4.463 4.170 0.000 0.000 0.287 71 I C -1.555 174.592 176.117 0.051 0.000 1.452 71 I CA -0.828 60.480 61.300 0.014 0.000 1.061 71 I CB 1.830 39.848 38.000 0.031 0.000 1.383 71 I HN 0.498 nan 8.210 nan 0.000 0.425 72 K N 4.461 124.874 120.400 0.021 0.000 2.621 72 K HA 0.592 4.912 4.320 0.000 0.000 0.233 72 K C -2.995 173.669 176.600 0.106 0.000 0.972 72 K CA -1.458 54.857 56.287 0.046 0.000 0.988 72 K CB 1.824 34.316 32.500 -0.013 0.000 1.187 72 K HN 0.254 nan 8.250 nan 0.000 0.471 73 P HA -0.111 nan 4.420 nan 0.000 0.281 73 P C 0.083 177.518 177.300 0.225 0.000 1.274 73 P CA -0.204 63.067 63.100 0.285 0.000 0.794 73 P CB 0.685 32.644 31.700 0.432 0.000 1.201 74 S N -1.862 113.983 115.700 0.242 0.000 2.780 74 S HA 0.367 4.837 4.470 0.000 0.000 0.248 74 S C 0.069 174.751 174.600 0.136 0.000 1.036 74 S CA -0.463 57.831 58.200 0.158 0.000 1.061 74 S CB -0.536 62.746 63.200 0.136 0.000 1.037 74 S HN 0.435 nan 8.310 nan 0.000 0.584 75 I N 1.450 122.126 120.570 0.177 0.000 2.739 75 I HA 0.198 4.368 4.170 0.000 0.000 0.287 75 I C -1.289 174.886 176.117 0.097 0.000 1.558 75 I CA -0.292 61.072 61.300 0.107 0.000 1.050 75 I CB 1.769 39.800 38.000 0.053 0.000 1.432 75 I HN -0.004 nan 8.210 nan 0.000 0.432 76 T N 5.597 120.183 114.554 0.054 0.000 2.758 76 T HA 0.469 4.819 4.350 0.000 0.000 0.281 76 T C 0.220 174.851 174.700 -0.114 0.000 0.963 76 T CA 0.328 62.438 62.100 0.017 0.000 1.201 76 T CB 0.032 68.912 68.868 0.020 0.000 0.906 76 T HN 0.791 nan 8.240 nan 0.000 0.528 77 G N 2.318 110.948 108.800 -0.282 0.000 2.677 77 G HA2 0.504 4.464 3.960 0.000 0.000 0.291 77 G HA3 0.504 4.464 3.960 0.000 0.000 0.291 77 G C -1.526 172.998 174.900 -0.626 0.000 1.435 77 G CA -0.948 43.863 45.100 -0.482 0.000 0.826 77 G HN 0.529 nan 8.290 nan 0.000 0.491 78 E N 0.662 120.600 120.200 -0.437 0.000 2.003 78 E HA 0.287 4.637 4.350 0.000 0.000 0.279 78 E C -0.910 175.512 176.600 -0.296 0.000 1.132 78 E CA 0.062 56.295 56.400 -0.278 0.000 0.888 78 E CB 0.510 30.122 29.700 -0.147 0.000 1.056 78 E HN 0.424 nan 8.360 nan 0.000 0.399 79 Y N 2.484 122.774 120.300 -0.017 0.000 2.320 79 Y HA 0.395 4.945 4.550 0.000 0.000 0.324 79 Y C 0.541 176.455 175.900 0.023 0.000 1.190 79 Y CA -0.979 57.126 58.100 0.007 0.000 1.215 79 Y CB 1.129 39.682 38.460 0.155 0.000 1.221 79 Y HN 0.295 nan 8.280 nan 0.000 0.486 80 I N 4.585 125.276 120.570 0.203 0.000 2.439 80 I HA 0.275 4.445 4.170 0.000 0.000 0.283 80 I C -1.095 175.091 176.117 0.116 0.000 1.023 80 I CA -0.544 60.786 61.300 0.050 0.000 1.100 80 I CB 1.113 39.097 38.000 -0.026 0.000 1.238 80 I HN 0.387 nan 8.210 nan 0.000 0.445 81 L N 6.371 127.626 121.223 0.053 0.000 2.305 81 L HA 0.515 4.856 4.340 0.000 0.000 0.281 81 L C 0.290 177.190 176.870 0.049 0.000 1.085 81 L CA 0.122 55.022 54.840 0.099 0.000 0.813 81 L CB 1.234 43.357 42.059 0.106 0.000 1.157 81 L HN 0.746 nan 8.230 nan 0.000 0.436 82 S N 0.529 116.301 115.700 0.120 0.000 2.615 82 S HA 0.826 5.296 4.470 0.000 0.000 0.269 82 S C -0.635 174.078 174.600 0.188 0.000 1.161 82 S CA -0.766 57.517 58.200 0.138 0.000 0.817 82 S CB 2.139 65.420 63.200 0.135 0.000 1.131 82 S HN 0.659 nan 8.310 nan 0.000 0.467 83 T N -1.307 113.357 114.554 0.184 0.000 2.883 83 T HA 0.538 4.888 4.350 0.000 0.000 0.301 83 T C 0.379 175.223 174.700 0.240 0.000 1.158 83 T CA -0.696 61.502 62.100 0.164 0.000 1.007 83 T CB 1.267 70.166 68.868 0.051 0.000 1.186 83 T HN 0.342 nan 8.240 nan 0.000 0.499 84 N N 1.247 120.113 118.700 0.276 0.000 2.020 84 N HA -0.013 4.727 4.740 0.000 0.000 0.199 84 N C 0.833 176.422 175.510 0.131 0.000 1.059 84 N CA 1.833 55.008 53.050 0.208 0.000 0.877 84 N CB -0.565 38.026 38.487 0.174 0.000 1.078 84 N HN 0.717 nan 8.380 nan 0.000 0.452 85 S N -1.720 114.047 115.700 0.112 0.000 4.185 85 S HA 0.592 5.062 4.470 0.000 0.000 0.278 85 S C -2.793 171.869 174.600 0.104 0.000 1.080 85 S CA -0.569 57.689 58.200 0.097 0.000 1.356 85 S CB 0.901 64.147 63.200 0.077 0.000 1.483 85 S HN 0.161 nan 8.310 nan 0.000 0.715 86 P HA -0.106 nan 4.420 nan 0.000 0.270 86 P C -1.649 175.719 177.300 0.113 0.000 1.687 86 P CA 0.113 63.275 63.100 0.103 0.000 1.380 86 P CB -0.597 31.179 31.700 0.127 0.000 0.425 87 N N 0.879 119.639 118.700 0.101 0.000 2.447 87 N HA 0.272 5.012 4.740 0.000 0.000 0.263 87 N C -0.433 175.158 175.510 0.136 0.000 1.226 87 N CA -0.084 53.029 53.050 0.105 0.000 0.906 87 N CB 0.238 38.775 38.487 0.082 0.000 1.060 87 N HN 0.358 nan 8.380 nan 0.000 0.468 88 C N 1.036 120.425 119.300 0.148 0.000 3.239 88 C HA 0.476 4.936 4.460 0.000 0.000 0.329 88 C C -0.211 174.881 174.990 0.170 0.000 1.252 88 C CA -0.866 58.261 59.018 0.182 0.000 1.323 88 C CB 2.626 30.501 27.740 0.224 0.000 1.663 88 C HN 0.839 nan 8.230 nan 0.000 0.487 89 R N 1.038 121.642 120.500 0.173 0.000 2.892 89 R HA 0.947 5.287 4.340 0.000 0.000 0.265 89 R C -1.843 174.554 176.300 0.161 0.000 1.025 89 R CA -0.301 55.891 56.100 0.153 0.000 0.982 89 R CB 1.940 32.309 30.300 0.114 0.000 1.185 89 R HN 0.611 nan 8.270 nan 0.000 0.484 90 V N 1.261 121.267 119.914 0.154 0.000 2.760 90 V HA 0.384 4.504 4.120 0.000 0.000 0.309 90 V C -0.572 175.573 176.094 0.085 0.000 1.077 90 V CA -0.851 61.539 62.300 0.151 0.000 0.910 90 V CB 1.907 33.865 31.823 0.224 0.000 1.008 90 V HN 0.762 nan 8.190 nan 0.000 0.424 91 E N 3.502 123.740 120.200 0.063 0.000 2.751 91 E HA 0.338 4.688 4.350 0.000 0.000 0.219 91 E C -0.513 176.108 176.600 0.035 0.000 1.060 91 E CA -0.218 56.195 56.400 0.021 0.000 0.893 91 E CB 1.400 31.103 29.700 0.006 0.000 1.300 91 E HN 0.590 nan 8.360 nan 0.000 0.433 92 L N 2.817 124.067 121.223 0.044 0.000 2.873 92 L HA 0.119 4.459 4.340 0.000 0.000 0.236 92 L C -0.273 176.602 176.870 0.008 0.000 1.375 92 L CA 0.068 54.937 54.840 0.048 0.000 1.239 92 L CB -0.562 41.551 42.059 0.089 0.000 1.603 92 L HN 0.408 nan 8.230 nan 0.000 0.430 93 N N 1.881 120.594 118.700 0.022 0.000 2.610 93 N HA -0.179 4.561 4.740 0.000 0.000 0.271 93 N C 0.798 176.304 175.510 -0.007 0.000 1.146 93 N CA 0.908 53.974 53.050 0.027 0.000 0.711 93 N CB -0.753 37.785 38.487 0.086 0.000 0.883 93 N HN 0.819 nan 8.380 nan 0.000 0.548 94 G N -0.166 108.617 108.800 -0.027 0.000 2.316 94 G HA2 -0.204 3.756 3.960 0.000 0.000 0.203 94 G HA3 -0.204 3.756 3.960 0.000 0.000 0.203 94 G C -0.313 174.528 174.900 -0.098 0.000 0.999 94 G CA 0.211 45.284 45.100 -0.046 0.000 0.649 94 G HN 0.502 nan 8.290 nan 0.000 0.489 95 E N -0.195 119.920 120.200 -0.142 0.000 2.343 95 E HA 0.681 5.031 4.350 0.000 0.000 0.270 95 E C -1.276 175.106 176.600 -0.364 0.000 0.895 95 E CA -1.062 55.148 56.400 -0.316 0.000 0.767 95 E CB 2.428 31.849 29.700 -0.465 0.000 1.248 95 E HN 0.047 nan 8.360 nan 0.000 0.440 96 I N 1.480 121.762 120.570 -0.479 0.000 2.498 96 I HA 0.488 4.658 4.170 0.000 0.000 0.301 96 I C -0.558 175.283 176.117 -0.460 0.000 0.984 96 I CA -0.350 60.768 61.300 -0.303 0.000 1.204 96 I CB 0.536 38.443 38.000 -0.154 0.000 1.362 96 I HN 0.500 nan 8.210 nan 0.000 0.471 97 F N 2.220 122.202 119.950 0.054 0.000 3.630 97 F HA 0.331 4.858 4.527 0.000 0.000 0.329 97 F C 0.965 176.809 175.800 0.074 0.000 1.149 97 F CA -0.754 57.283 58.000 0.061 0.000 0.876 97 F CB -0.230 38.809 39.000 0.064 0.000 1.619 97 F HN 0.639 nan 8.300 nan 0.000 0.515 98 N N -0.954 117.946 118.700 0.335 0.000 2.565 98 N HA -0.259 4.481 4.740 0.000 0.000 0.211 98 N C -0.222 175.383 175.510 0.159 0.000 0.643 98 N CA 1.231 54.398 53.050 0.195 0.000 1.644 98 N CB -0.861 37.740 38.487 0.189 0.000 1.614 98 N HN 0.495 nan 8.380 nan 0.000 0.371 99 L N -2.509 118.804 121.223 0.151 0.000 3.982 99 L HA -0.379 3.961 4.340 0.000 0.000 0.053 99 L C 1.071 178.007 176.870 0.110 0.000 4.051 99 L CA 3.139 58.054 54.840 0.124 0.000 0.965 99 L CB -2.282 39.847 42.059 0.117 0.000 3.355 99 L HN 0.774 nan 8.230 nan 0.000 0.862 100 S N -2.391 113.367 115.700 0.097 0.000 2.227 100 S HA 0.288 4.758 4.470 0.000 0.000 0.267 100 S C 0.307 174.947 174.600 0.068 0.000 0.987 100 S CA -0.315 57.936 58.200 0.085 0.000 1.448 100 S CB 0.756 64.001 63.200 0.076 0.000 1.118 100 S HN 0.314 nan 8.310 nan 0.000 0.555 101 L N 3.154 124.414 121.223 0.063 0.000 2.536 101 L HA 0.023 4.363 4.340 0.000 0.000 0.294 101 L C 1.341 178.225 176.870 0.023 0.000 1.257 101 L CA 0.742 55.608 54.840 0.043 0.000 0.850 101 L CB 0.339 42.428 42.059 0.050 0.000 1.105 101 L HN 0.278 nan 8.230 nan 0.000 0.517 102 N N 0.221 118.928 118.700 0.011 0.000 2.325 102 N HA -0.048 4.692 4.740 0.000 0.000 0.182 102 N C 1.035 176.533 175.510 -0.019 0.000 1.088 102 N CA 0.849 53.896 53.050 -0.005 0.000 0.879 102 N CB 0.393 38.877 38.487 -0.006 0.000 0.983 102 N HN 0.641 nan 8.380 nan 0.000 0.471 103 T N -1.270 113.276 114.554 -0.015 0.000 2.837 103 T HA 0.196 4.546 4.350 0.000 0.000 0.242 103 T C 0.277 174.941 174.700 -0.059 0.000 1.044 103 T CA 0.521 62.609 62.100 -0.021 0.000 1.202 103 T CB -0.467 68.403 68.868 0.005 0.000 0.905 103 T HN 0.174 nan 8.240 nan 0.000 0.413 104 S N 0.364 116.031 115.700 -0.055 0.000 3.914 104 S HA -0.183 4.287 4.470 0.000 0.000 0.674 104 S C 0.361 174.939 174.600 -0.036 0.000 1.528 104 S CA 0.238 58.335 58.200 -0.170 0.000 1.636 104 S CB -0.915 61.988 63.200 -0.495 0.000 0.356 104 S HN 0.730 nan 8.310 nan 0.000 1.280 105 N N 0.550 119.301 118.700 0.086 0.000 2.204 105 N HA 0.204 4.944 4.740 0.000 0.000 0.219 105 N C 0.261 175.937 175.510 0.276 0.000 1.151 105 N CA 0.860 54.098 53.050 0.313 0.000 0.867 105 N CB -0.070 38.712 38.487 0.492 0.000 1.043 105 N HN 1.114 nan 8.380 nan 0.000 0.516 106 T N -2.640 111.911 114.554 -0.006 0.000 0.541 106 T HA -0.235 4.115 4.350 0.000 0.000 0.774 106 T C -0.502 174.342 174.700 0.240 0.000 0.992 106 T CA 0.090 62.203 62.100 0.022 0.000 4.077 106 T CB -0.876 68.008 68.868 0.027 0.000 2.303 106 T HN 0.165 nan 8.240 nan 0.000 0.398 107 V N 1.321 121.331 119.914 0.161 0.000 2.863 107 V HA 0.446 4.566 4.120 0.000 0.000 0.259 107 V C -0.620 175.527 176.094 0.088 0.000 1.683 107 V CA -0.247 62.151 62.300 0.164 0.000 0.892 107 V CB 1.522 33.493 31.823 0.246 0.000 1.222 107 V HN 1.338 nan 8.190 nan 0.000 0.469 108 N N 5.983 124.700 118.700 0.029 0.000 2.497 108 N HA 0.469 5.209 4.740 0.000 0.000 0.268 108 N C -1.295 174.210 175.510 -0.008 0.000 1.171 108 N CA 0.219 53.268 53.050 -0.001 0.000 0.948 108 N CB 1.202 39.686 38.487 -0.006 0.000 1.069 108 N HN 0.660 nan 8.380 nan 0.000 0.460 109 L N 3.647 124.927 121.223 0.094 0.000 2.431 109 L HA 0.547 4.887 4.340 0.000 0.000 0.266 109 L C -0.610 176.452 176.870 0.319 0.000 0.978 109 L CA -0.567 54.412 54.840 0.232 0.000 0.822 109 L CB 1.930 44.313 42.059 0.541 0.000 1.310 109 L HN 0.471 nan 8.230 nan 0.000 0.409 110 I N 1.567 122.374 120.570 0.394 0.000 2.693 110 I HA 0.408 4.578 4.170 0.000 0.000 0.303 110 I C -0.214 176.053 176.117 0.249 0.000 1.025 110 I CA -0.821 60.638 61.300 0.265 0.000 1.086 110 I CB 1.538 39.656 38.000 0.198 0.000 1.268 110 I HN 0.467 nan 8.210 nan 0.000 0.440 111 Q N 2.744 122.644 119.800 0.168 0.000 2.332 111 Q HA 0.265 4.605 4.340 0.000 0.000 0.263 111 Q C 0.864 176.909 176.000 0.075 0.000 0.979 111 Q CA 1.182 57.061 55.803 0.127 0.000 0.885 111 Q CB 0.975 29.770 28.738 0.096 0.000 1.218 111 Q HN 0.949 nan 8.270 nan 0.000 0.405 112 G N 4.030 112.856 108.800 0.045 0.000 2.195 112 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 112 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 112 G C 0.063 174.933 174.900 -0.050 0.000 0.984 112 G CA -0.006 45.092 45.100 -0.003 0.000 0.633 112 G HN 0.607 nan 8.290 nan 0.000 0.525 113 N N 0.127 118.791 118.700 -0.061 0.000 2.362 113 N HA 0.610 5.350 4.740 0.000 0.000 0.298 113 N C -0.338 174.900 175.510 -0.453 0.000 1.048 113 N CA -0.223 52.676 53.050 -0.251 0.000 0.858 113 N CB 2.494 40.853 38.487 -0.214 0.000 1.218 113 N HN 0.103 nan 8.380 nan 0.000 0.488 114 V N 2.239 121.814 119.914 -0.565 0.000 2.850 114 V HA 0.490 4.610 4.120 0.000 0.000 0.315 114 V C -1.174 174.490 176.094 -0.715 0.000 1.064 114 V CA -0.510 61.515 62.300 -0.458 0.000 0.979 114 V CB 1.143 32.838 31.823 -0.213 0.000 1.039 114 V HN 0.522 nan 8.190 nan 0.000 0.452 115 Y N 0.746 121.050 120.300 0.007 0.000 2.315 115 Y HA 0.330 4.880 4.550 0.000 0.000 0.324 115 Y C -0.109 175.791 175.900 -0.001 0.000 1.062 115 Y CA -1.262 56.845 58.100 0.012 0.000 1.159 115 Y CB 1.116 39.597 38.460 0.036 0.000 1.145 115 Y HN 0.727 nan 8.280 nan 0.000 0.442 116 D N 3.476 123.938 120.400 0.102 0.000 2.586 116 D HA 0.012 4.652 4.640 0.000 0.000 0.234 116 D C 0.182 176.524 176.300 0.070 0.000 1.132 116 D CA 0.895 54.925 54.000 0.050 0.000 0.860 116 D CB 0.701 41.510 40.800 0.014 0.000 1.159 116 D HN 0.498 nan 8.370 nan 0.000 0.490 117 I N 2.504 123.104 120.570 0.051 0.000 4.585 117 I HA 0.608 4.778 4.170 0.000 0.000 0.213 117 I C 0.650 176.793 176.117 0.043 0.000 1.470 117 I CA -1.170 60.164 61.300 0.058 0.000 1.277 117 I CB 0.442 38.477 38.000 0.060 0.000 1.582 117 I HN 0.399 nan 8.210 nan 0.000 0.602 118 R N 0.011 120.551 120.500 0.067 0.000 4.161 118 R HA 0.387 4.727 4.340 0.000 0.000 0.263 118 R C -2.280 174.092 176.300 0.120 0.000 0.956 118 R CA -0.461 55.675 56.100 0.061 0.000 1.014 118 R CB 0.774 31.077 30.300 0.006 0.000 1.296 118 R HN 0.599 nan 8.270 nan 0.000 0.586 119 I N 2.838 123.501 120.570 0.154 0.000 2.602 119 I HA 0.140 4.310 4.170 0.000 0.000 0.274 119 I C -0.602 175.640 176.117 0.209 0.000 1.191 119 I CA -0.381 61.075 61.300 0.260 0.000 1.068 119 I CB 1.804 40.091 38.000 0.478 0.000 1.274 119 I HN 0.512 nan 8.210 nan 0.000 0.485 120 E N 4.616 124.899 120.200 0.138 0.000 2.383 120 E HA 0.314 4.665 4.350 0.000 0.000 0.264 120 E C -0.510 176.227 176.600 0.228 0.000 1.050 120 E CA 0.012 56.502 56.400 0.149 0.000 0.896 120 E CB 1.337 31.151 29.700 0.191 0.000 0.982 120 E HN 0.428 nan 8.360 nan 0.000 0.424 121 Q N 2.786 122.736 119.800 0.249 0.000 2.345 121 Q HA 0.499 4.839 4.340 0.000 0.000 0.275 121 Q C -1.874 174.200 176.000 0.124 0.000 1.063 121 Q CA -0.696 55.235 55.803 0.214 0.000 0.819 121 Q CB 1.252 30.138 28.738 0.247 0.000 1.356 121 Q HN 0.499 nan 8.270 nan 0.000 0.418 122 L N 4.496 125.755 121.223 0.059 0.000 2.440 122 L HA 0.417 4.757 4.340 0.000 0.000 0.261 122 L C -1.589 175.248 176.870 -0.056 0.000 1.382 122 L CA -0.021 54.776 54.840 -0.071 0.000 0.871 122 L CB 1.138 43.152 42.059 -0.075 0.000 1.052 122 L HN 0.697 nan 8.230 nan 0.000 0.509 123 M N 0.995 120.570 119.600 -0.040 0.000 2.113 123 M HA 0.283 4.763 4.480 0.000 0.000 0.352 123 M C 0.968 177.222 176.300 -0.077 0.000 1.170 123 M CA -0.069 55.218 55.300 -0.021 0.000 1.053 123 M CB 1.604 34.222 32.600 0.030 0.000 1.601 123 M HN 0.383 nan 8.290 nan 0.000 0.459 124 S N 2.090 117.749 115.700 -0.069 0.000 2.362 124 S HA 0.007 4.477 4.470 0.000 0.000 0.221 124 S C 0.382 174.953 174.600 -0.048 0.000 1.032 124 S CA 0.999 59.149 58.200 -0.084 0.000 0.973 124 S CB 0.244 63.414 63.200 -0.049 0.000 0.849 124 S HN 0.639 nan 8.310 nan 0.000 0.465 125 E N 2.634 122.822 120.200 -0.019 0.000 2.046 125 E HA 0.207 4.557 4.350 0.000 0.000 0.279 125 E C -1.190 175.410 176.600 -0.001 0.000 0.989 125 E CA -0.332 56.063 56.400 -0.008 0.000 0.798 125 E CB 0.556 30.257 29.700 0.001 0.000 1.086 125 E HN 0.190 nan 8.360 nan 0.000 0.399 126 N N 3.747 122.445 118.700 -0.003 0.000 3.124 126 N HA -0.006 4.734 4.740 0.000 0.000 0.284 126 N C 0.529 176.044 175.510 0.007 0.000 1.209 126 N CA -0.051 53.002 53.050 0.005 0.000 1.149 126 N CB 0.517 39.004 38.487 0.000 0.000 1.434 126 N HN 0.373 nan 8.380 nan 0.000 0.529 127 Q N 0.028 119.835 119.800 0.011 0.000 2.291 127 Q HA 0.006 4.346 4.340 0.000 0.000 0.206 127 Q C 0.135 176.143 176.000 0.012 0.000 0.976 127 Q CA 0.697 56.506 55.803 0.010 0.000 0.875 127 Q CB 0.021 28.766 28.738 0.011 0.000 0.927 127 Q HN 0.496 nan 8.270 nan 0.000 0.450 128 L N 1.677 122.911 121.223 0.020 0.000 2.302 128 L HA 0.180 4.520 4.340 0.000 0.000 0.285 128 L C -0.104 176.780 176.870 0.023 0.000 1.090 128 L CA -0.184 54.674 54.840 0.029 0.000 0.866 128 L CB 0.169 42.259 42.059 0.052 0.000 1.244 128 L HN -0.017 nan 8.230 nan 0.000 0.435 129 L N 4.553 125.785 121.223 0.015 0.000 2.506 129 L HA -0.024 4.316 4.340 0.000 0.000 0.281 129 L C 1.257 178.125 176.870 -0.003 0.000 1.228 129 L CA -0.025 54.815 54.840 -0.000 0.000 0.850 129 L CB -0.095 41.963 42.059 -0.002 0.000 1.110 129 L HN 0.602 nan 8.230 nan 0.000 0.496 130 K N 1.306 121.678 120.400 -0.046 0.000 3.088 130 K HA -0.261 4.059 4.320 0.000 0.000 0.273 130 K C 0.032 176.561 176.600 -0.118 0.000 1.111 130 K CA 0.444 56.668 56.287 -0.105 0.000 0.803 130 K CB -1.115 31.331 32.500 -0.090 0.000 1.226 130 K HN 0.748 nan 8.250 nan 0.000 0.485 131 N N 0.209 118.876 118.700 -0.055 0.000 1.660 131 N HA -0.206 4.534 4.740 0.000 0.000 0.338 131 N C 0.575 176.054 175.510 -0.051 0.000 1.283 131 N CA 0.849 53.892 53.050 -0.011 0.000 0.804 131 N CB 0.087 38.566 38.487 -0.013 0.000 1.049 131 N HN 0.225 nan 8.380 nan 0.000 0.511 132 Y N 2.338 122.588 120.300 -0.083 0.000 2.395 132 Y HA -0.155 4.395 4.550 0.000 0.000 0.293 132 Y C 1.523 177.404 175.900 -0.031 0.000 1.123 132 Y CA 1.424 59.477 58.100 -0.079 0.000 1.227 132 Y CB 0.206 38.639 38.460 -0.045 0.000 1.012 132 Y HN 0.749 nan 8.280 nan 0.000 0.552 133 E N -1.895 118.396 120.200 0.152 0.000 5.003 133 E HA -0.328 4.022 4.350 0.000 0.000 0.166 133 E C 1.329 178.029 176.600 0.166 0.000 1.244 133 E CA 0.778 57.270 56.400 0.154 0.000 2.281 133 E CB -1.884 27.913 29.700 0.160 0.000 1.825 133 E HN 0.517 nan 8.360 nan 0.000 0.420 134 G N 1.832 110.736 108.800 0.173 0.000 2.424 134 G HA2 -0.269 3.691 3.960 0.000 0.000 0.290 134 G HA3 -0.269 3.691 3.960 0.000 0.000 0.290 134 G C 0.107 175.049 174.900 0.070 0.000 0.912 134 G CA 0.884 46.064 45.100 0.134 0.000 1.142 134 G HN 0.556 nan 8.290 nan 0.000 0.501 135 I N -0.809 119.791 120.570 0.050 0.000 2.471 135 I HA 0.515 4.685 4.170 0.000 0.000 0.286 135 I C 0.302 176.311 176.117 -0.180 0.000 1.079 135 I CA -0.264 61.016 61.300 -0.034 0.000 1.398 135 I CB 0.414 38.396 38.000 -0.030 0.000 1.403 135 I HN 0.135 nan 8.210 nan 0.000 0.530 136 K N 7.425 127.701 120.400 -0.206 0.000 2.270 136 K HA 0.546 4.866 4.320 0.000 0.000 0.255 136 K C -1.471 174.765 176.600 -0.607 0.000 0.936 136 K CA -0.851 55.193 56.287 -0.405 0.000 0.809 136 K CB 2.229 34.499 32.500 -0.383 0.000 1.131 136 K HN 0.567 nan 8.250 nan 0.000 0.427 137 L N 3.923 124.752 121.223 -0.658 0.000 2.343 137 L HA 0.453 4.793 4.340 0.000 0.000 0.278 137 L C -1.729 174.841 176.870 -0.500 0.000 0.996 137 L CA -0.303 54.229 54.840 -0.514 0.000 0.831 137 L CB 0.508 42.371 42.059 -0.327 0.000 1.232 137 L HN 0.491 nan 8.230 nan 0.000 0.413 138 Y N 3.113 123.421 120.300 0.012 0.000 2.567 138 Y HA 0.809 5.359 4.550 0.000 0.000 0.333 138 Y C -0.800 175.239 175.900 0.231 0.000 1.106 138 Y CA -0.882 57.284 58.100 0.110 0.000 1.157 138 Y CB 1.255 39.784 38.460 0.115 0.000 1.277 138 Y HN 0.579 nan 8.280 nan 0.000 0.490 139 W N 0.695 122.087 121.300 0.153 0.000 2.900 139 W HA 0.611 5.271 4.660 0.000 0.000 0.336 139 W C -1.607 174.983 176.519 0.119 0.000 1.064 139 W CA -2.036 55.368 57.345 0.099 0.000 1.237 139 W CB 0.968 30.446 29.460 0.030 0.000 1.391 139 W HN 0.721 nan 8.180 nan 0.000 0.468 140 E N 2.746 123.034 120.200 0.147 0.000 2.129 140 E HA 0.335 4.685 4.350 0.000 0.000 0.268 140 E C -0.370 176.200 176.600 -0.049 0.000 0.900 140 E CA -0.099 56.297 56.400 -0.007 0.000 0.755 140 E CB 2.207 31.907 29.700 -0.000 0.000 1.117 140 E HN 0.477 nan 8.360 nan 0.000 0.410 141 T N 1.672 116.141 114.554 -0.141 0.000 2.914 141 T HA 0.093 4.443 4.350 0.000 0.000 0.313 141 T C 1.512 176.119 174.700 -0.154 0.000 1.137 141 T CA 0.569 62.550 62.100 -0.200 0.000 0.946 141 T CB 0.561 69.243 68.868 -0.309 0.000 1.558 141 T HN 0.540 nan 8.240 nan 0.000 0.565 142 S N 0.397 115.993 115.700 -0.172 0.000 2.359 142 S HA -0.094 4.377 4.470 0.000 0.000 0.223 142 S C 0.543 175.087 174.600 -0.093 0.000 1.039 142 S CA 1.242 59.370 58.200 -0.121 0.000 1.042 142 S CB -0.970 62.158 63.200 -0.119 0.000 0.915 142 S HN 0.805 nan 8.310 nan 0.000 0.439 143 D N 1.161 121.503 120.400 -0.096 0.000 2.399 143 D HA 0.191 4.831 4.640 0.000 0.000 0.241 143 D C 0.846 177.105 176.300 -0.069 0.000 1.133 143 D CA -0.015 53.941 54.000 -0.073 0.000 0.890 143 D CB 0.315 41.074 40.800 -0.069 0.000 1.201 143 D HN 0.148 nan 8.370 nan 0.000 0.432 144 I N 1.746 122.285 120.570 -0.052 0.000 3.434 144 I HA -0.102 4.068 4.170 0.000 0.000 0.308 144 I C 0.426 176.517 176.117 -0.044 0.000 1.269 144 I CA 0.478 61.750 61.300 -0.046 0.000 1.265 144 I CB -0.981 36.997 38.000 -0.037 0.000 1.005 144 I HN 0.309 nan 8.210 nan 0.000 0.554 145 I N 2.302 122.841 120.570 -0.052 0.000 2.483 145 I HA -0.011 4.159 4.170 0.000 0.000 0.291 145 I C 0.767 176.863 176.117 -0.035 0.000 1.112 145 I CA 0.676 61.951 61.300 -0.043 0.000 1.350 145 I CB 0.011 37.979 38.000 -0.055 0.000 1.419 145 I HN 0.125 nan 8.210 nan 0.000 0.523 146 K N 7.824 128.222 120.400 -0.004 0.000 2.270 146 K HA 0.568 4.888 4.320 0.000 0.000 0.255 146 K C -0.813 175.843 176.600 0.094 0.000 0.936 146 K CA -0.534 55.773 56.287 0.032 0.000 0.809 146 K CB 1.654 34.136 32.500 -0.031 0.000 1.131 146 K HN 0.735 nan 8.250 nan 0.000 0.427 147 E N 3.850 124.187 120.200 0.227 0.000 2.393 147 E HA 0.107 4.457 4.350 0.000 0.000 0.282 147 E C -1.158 175.686 176.600 0.405 0.000 1.096 147 E CA -0.758 55.810 56.400 0.281 0.000 0.866 147 E CB 0.569 30.393 29.700 0.207 0.000 1.232 147 E HN 0.435 nan 8.360 nan 0.000 0.431 148 I N 2.754 123.510 120.570 0.309 0.000 2.683 148 I HA 0.029 4.199 4.170 0.000 0.000 0.286 148 I C 0.806 176.947 176.117 0.041 0.000 1.175 148 I CA -0.026 61.344 61.300 0.118 0.000 1.429 148 I CB 0.098 38.103 38.000 0.009 0.000 1.371 148 I HN 0.525 nan 8.210 nan 0.000 0.569 149 I N 9.503 129.955 120.570 -0.196 0.000 2.919 149 I HA -0.073 4.097 4.170 0.000 0.000 0.299 149 I C -1.663 174.332 176.117 -0.204 0.000 1.221 149 I CA -0.821 60.209 61.300 -0.451 0.000 1.424 149 I CB -0.112 37.398 38.000 -0.817 0.000 1.358 149 I HN 0.333 nan 8.210 nan 0.000 0.551 150 P HA 0.066 nan 4.420 nan 0.000 0.275 150 P C -0.025 177.240 177.300 -0.058 0.000 1.228 150 P CA -0.334 62.761 63.100 -0.010 0.000 0.786 150 P CB 0.779 32.527 31.700 0.081 0.000 0.927 151 S N 1.034 116.716 115.700 -0.030 0.000 2.727 151 S HA -0.053 4.417 4.470 0.000 0.000 0.226 151 S C 1.006 175.607 174.600 0.001 0.000 0.963 151 S CA 0.526 58.711 58.200 -0.025 0.000 0.950 151 S CB -0.722 62.478 63.200 -0.000 0.000 0.779 151 S HN 0.567 nan 8.310 nan 0.000 0.532 152 E N 0.669 120.875 120.200 0.010 0.000 2.400 152 E HA 0.006 4.356 4.350 0.000 0.000 0.195 152 E C 1.726 178.336 176.600 0.017 0.000 1.012 152 E CA 0.610 57.028 56.400 0.030 0.000 0.875 152 E CB 0.049 29.782 29.700 0.055 0.000 0.859 152 E HN 0.577 nan 8.360 nan 0.000 0.498 153 V N -1.671 118.234 119.914 -0.014 0.000 3.455 153 V HA 0.224 4.344 4.120 0.000 0.000 0.250 153 V C 0.864 176.904 176.094 -0.089 0.000 1.230 153 V CA -0.193 62.087 62.300 -0.033 0.000 1.105 153 V CB -0.099 31.704 31.823 -0.033 0.000 0.850 153 V HN 0.004 nan 8.190 nan 0.000 0.461 154 L N 2.569 123.721 121.223 -0.119 0.000 2.371 154 L HA 0.630 4.970 4.340 0.000 0.000 0.272 154 L C -0.479 176.365 176.870 -0.043 0.000 1.124 154 L CA -0.394 54.380 54.840 -0.109 0.000 0.816 154 L CB 1.556 43.532 42.059 -0.139 0.000 1.129 154 L HN 0.465 nan 8.230 nan 0.000 0.448 155 L N 1.108 122.319 121.223 -0.020 0.000 2.466 155 L HA 0.571 4.911 4.340 0.000 0.000 0.258 155 L C -0.672 176.227 176.870 0.049 0.000 0.973 155 L CA -0.967 53.887 54.840 0.023 0.000 0.826 155 L CB 1.761 43.825 42.059 0.009 0.000 1.372 155 L HN 0.510 nan 8.230 nan 0.000 0.409 156 K N 1.029 121.488 120.400 0.097 0.000 2.180 156 K HA 0.551 4.871 4.320 0.000 0.000 0.251 156 K C -2.445 174.194 176.600 0.065 0.000 1.014 156 K CA -1.230 55.124 56.287 0.112 0.000 0.913 156 K CB 0.156 32.756 32.500 0.167 0.000 1.008 156 K HN 0.536 nan 8.250 nan 0.000 0.490 157 P HA 0.083 nan 4.420 nan 0.000 0.287 157 P C -1.146 175.945 177.300 -0.348 0.000 1.294 157 P CA -0.478 62.495 63.100 -0.213 0.000 0.776 157 P CB 0.689 32.183 31.700 -0.343 0.000 0.889 158 N N 2.526 121.152 118.700 -0.124 0.000 2.414 158 N HA -0.061 4.679 4.740 0.000 0.000 0.268 158 N C 0.386 175.825 175.510 -0.119 0.000 1.286 158 N CA 0.400 53.445 53.050 -0.008 0.000 0.896 158 N CB -0.228 38.304 38.487 0.076 0.000 1.093 158 N HN 0.380 nan 8.380 nan 0.000 0.480 159 Y N -0.322 120.044 120.300 0.110 0.000 2.466 159 Y HA 0.035 4.585 4.550 0.000 0.000 0.272 159 Y C 1.179 177.139 175.900 0.101 0.000 1.169 159 Y CA -0.271 57.889 58.100 0.100 0.000 1.285 159 Y CB -0.154 38.406 38.460 0.167 0.000 1.078 159 Y HN 0.384 nan 8.280 nan 0.000 0.523 160 S N 1.036 116.873 115.700 0.227 0.000 2.626 160 S HA -0.152 4.318 4.470 0.000 0.000 0.303 160 S C 0.161 174.839 174.600 0.130 0.000 1.256 160 S CA -0.720 57.589 58.200 0.182 0.000 1.069 160 S CB -0.046 63.254 63.200 0.167 0.000 0.807 160 S HN 0.458 nan 8.310 nan 0.000 0.500 161 N N 2.626 121.399 118.700 0.122 0.000 1.830 161 N HA -0.132 4.608 4.740 0.000 0.000 0.322 161 N C 0.598 176.149 175.510 0.068 0.000 1.272 161 N CA 1.221 54.326 53.050 0.092 0.000 0.789 161 N CB 0.182 38.720 38.487 0.086 0.000 1.014 161 N HN 0.930 nan 8.380 nan 0.000 0.502 162 T N 2.107 116.691 114.554 0.051 0.000 2.589 162 T HA -0.015 4.335 4.350 0.000 0.000 0.342 162 T C 1.030 175.749 174.700 0.031 0.000 1.044 162 T CA 0.109 62.228 62.100 0.031 0.000 1.020 162 T CB 0.157 69.037 68.868 0.019 0.000 1.070 162 T HN 0.740 nan 8.240 nan 0.000 0.524 163 N N 0.490 119.202 118.700 0.020 0.000 2.592 163 N HA 0.402 5.142 4.740 0.000 0.000 0.290 163 N C -0.159 175.361 175.510 0.015 0.000 1.364 163 N CA -0.441 52.620 53.050 0.017 0.000 0.878 163 N CB 0.106 38.599 38.487 0.010 0.000 1.104 163 N HN 0.830 nan 8.380 nan 0.000 0.485 187 D N 1.686 121.998 120.400 -0.146 0.000 2.376 187 D HA -0.012 4.628 4.640 0.000 0.000 0.278 187 D C 0.346 176.573 176.300 -0.122 0.000 1.384 187 D CA 1.001 54.907 54.000 -0.156 0.000 1.033 187 D CB 0.861 41.555 40.800 -0.177 0.000 1.102 187 D HN 0.449 nan 8.370 nan 0.000 0.530 188 T N 2.239 116.710 114.554 -0.138 0.000 2.698 188 T HA -0.147 4.203 4.350 0.000 0.000 0.260 188 T C 1.309 175.969 174.700 -0.067 0.000 1.044 188 T CA 1.288 63.328 62.100 -0.101 0.000 1.149 188 T CB -0.104 68.666 68.868 -0.164 0.000 0.864 188 T HN 0.601 nan 8.240 nan 0.000 0.419 189 D N 0.728 121.067 120.400 -0.103 0.000 2.265 189 D HA -0.147 4.493 4.640 0.000 0.000 0.208 189 D C 0.312 176.601 176.300 -0.019 0.000 0.977 189 D CA 0.502 54.481 54.000 -0.035 0.000 0.871 189 D CB -0.270 40.504 40.800 -0.044 0.000 0.925 189 D HN 0.068 nan 8.370 nan 0.000 0.485 190 R N 1.082 121.552 120.500 -0.049 0.000 2.823 190 R HA -0.111 4.229 4.340 0.000 0.000 0.294 190 R C -0.684 175.607 176.300 -0.014 0.000 0.952 190 R CA 0.829 56.902 56.100 -0.046 0.000 0.695 190 R CB -2.175 28.107 30.300 -0.029 0.000 1.795 190 R HN 0.652 nan 8.270 nan 0.000 0.468 191 D N -1.047 119.334 120.400 -0.030 0.000 2.755 191 D HA 0.156 4.796 4.640 0.000 0.000 0.293 191 D C 0.775 177.033 176.300 -0.070 0.000 1.642 191 D CA 0.528 54.548 54.000 0.033 0.000 0.825 191 D CB -0.266 40.572 40.800 0.063 0.000 1.303 191 D HN 0.641 nan 8.370 nan 0.000 0.434 192 G N 0.862 109.546 108.800 -0.194 0.000 2.137 192 G HA2 -0.168 3.792 3.960 0.000 0.000 0.237 192 G HA3 -0.168 3.792 3.960 0.000 0.000 0.237 192 G C 0.034 174.678 174.900 -0.426 0.000 1.002 192 G CA 0.431 45.235 45.100 -0.493 0.000 0.702 192 G HN 0.561 nan 8.290 nan 0.000 0.515 193 I N -2.137 118.277 120.570 -0.261 0.000 3.006 193 I HA 0.515 4.685 4.170 0.000 0.000 0.306 193 I C -2.943 172.997 176.117 -0.295 0.000 1.250 193 I CA -2.813 58.337 61.300 -0.248 0.000 0.996 193 I CB 2.340 40.220 38.000 -0.201 0.000 1.261 193 I HN -0.179 nan 8.210 nan 0.000 0.442 194 P HA 0.328 nan 4.420 nan 0.000 0.296 194 P C -0.428 176.761 177.300 -0.184 0.000 1.301 194 P CA -0.284 62.603 63.100 -0.355 0.000 0.862 194 P CB 1.288 32.611 31.700 -0.628 0.000 1.046 195 D N 0.797 121.109 120.400 -0.146 0.000 2.182 195 D HA -0.198 4.442 4.640 0.000 0.000 0.201 195 D C 1.560 177.862 176.300 0.003 0.000 0.986 195 D CA 1.333 55.273 54.000 -0.100 0.000 0.847 195 D CB -0.037 40.682 40.800 -0.134 0.000 0.942 195 D HN 0.548 nan 8.370 nan 0.000 0.467 196 E N -1.049 119.167 120.200 0.027 0.000 2.110 196 E HA -0.169 4.181 4.350 0.000 0.000 0.193 196 E C 1.436 178.235 176.600 0.332 0.000 0.988 196 E CA 0.838 57.329 56.400 0.151 0.000 0.804 196 E CB 0.027 29.820 29.700 0.155 0.000 0.745 196 E HN 0.352 nan 8.360 nan 0.000 0.458 197 W N 1.085 122.384 121.300 -0.003 0.000 2.576 197 W HA 0.039 4.699 4.660 0.000 0.000 0.270 197 W C 1.882 178.470 176.519 0.115 0.000 1.255 197 W CA 0.254 57.618 57.345 0.032 0.000 1.314 197 W CB -0.260 29.144 29.460 -0.093 0.000 1.101 197 W HN 0.141 nan 8.180 nan 0.000 0.595 198 E N -0.105 120.236 120.200 0.235 0.000 2.208 198 E HA -0.094 4.256 4.350 0.000 0.000 0.193 198 E C 1.878 178.618 176.600 0.233 0.000 0.988 198 E CA 1.035 57.578 56.400 0.239 0.000 0.828 198 E CB -0.154 29.590 29.700 0.073 0.000 0.763 198 E HN 0.298 nan 8.360 nan 0.000 0.478 199 I N 1.721 122.395 120.570 0.173 0.000 2.405 199 I HA -0.168 4.002 4.170 0.000 0.000 0.236 199 I C 1.607 177.808 176.117 0.140 0.000 1.071 199 I CA 0.560 61.941 61.300 0.134 0.000 1.398 199 I CB -0.277 37.782 38.000 0.098 0.000 1.162 199 I HN -0.068 nan 8.210 nan 0.000 0.432 200 N N 1.541 120.326 118.700 0.143 0.000 2.609 200 N HA 0.045 4.785 4.740 0.000 0.000 0.190 200 N C 0.793 176.363 175.510 0.101 0.000 1.157 200 N CA 0.993 54.104 53.050 0.102 0.000 0.918 200 N CB -0.345 38.197 38.487 0.091 0.000 0.978 200 N HN 0.524 nan 8.380 nan 0.000 0.448 201 G N 0.924 109.840 108.800 0.192 0.000 2.781 201 G HA2 -0.143 3.817 3.960 0.000 0.000 0.683 201 G HA3 -0.143 3.817 3.960 0.000 0.000 0.683 201 G C -1.294 173.758 174.900 0.253 0.000 1.390 201 G CA -0.365 44.856 45.100 0.201 0.000 0.850 201 G HN 0.402 nan 8.290 nan 0.000 0.557 202 Y N -2.364 117.935 120.300 -0.002 0.000 2.390 202 Y HA 0.769 5.319 4.550 0.000 0.000 0.324 202 Y C -0.057 175.776 175.900 -0.111 0.000 1.151 202 Y CA -0.696 57.333 58.100 -0.118 0.000 1.053 202 Y CB 0.793 39.242 38.460 -0.019 0.000 1.277 202 Y HN 0.952 nan 8.280 nan 0.000 0.432 203 T N 1.983 116.415 114.554 -0.203 0.000 2.849 203 T HA 0.738 5.088 4.350 0.000 0.000 0.276 203 T C -0.892 173.666 174.700 -0.236 0.000 0.971 203 T CA -0.024 61.861 62.100 -0.359 0.000 0.949 203 T CB 0.923 69.695 68.868 -0.159 0.000 1.093 203 T HN 1.420 nan 8.240 nan 0.000 0.545 204 V N 2.281 122.013 119.914 -0.304 0.000 2.555 204 V HA 0.515 4.635 4.120 0.000 0.000 0.283 204 V C -0.256 175.718 176.094 -0.201 0.000 1.020 204 V CA -1.049 61.157 62.300 -0.157 0.000 0.883 204 V CB 0.904 32.731 31.823 0.007 0.000 1.030 204 V HN 0.888 nan 8.190 nan 0.000 0.448 205 M N 1.885 121.310 119.600 -0.291 0.000 2.154 205 M HA 0.581 5.061 4.480 0.000 0.000 0.251 205 M C 0.498 176.700 176.300 -0.163 0.000 1.200 205 M CA -0.332 54.784 55.300 -0.307 0.000 0.967 205 M CB -0.092 32.221 32.600 -0.479 0.000 1.362 205 M HN 0.487 nan 8.290 nan 0.000 0.522 206 N N 0.964 119.593 118.700 -0.119 0.000 3.058 206 N HA -0.012 4.728 4.740 0.000 0.000 0.317 206 N C -0.017 175.415 175.510 -0.130 0.000 1.266 206 N CA 0.404 53.397 53.050 -0.095 0.000 1.145 206 N CB -0.028 38.423 38.487 -0.061 0.000 1.426 206 N HN 0.462 nan 8.380 nan 0.000 0.561 207 Q N -0.413 119.295 119.800 -0.152 0.000 2.241 207 Q HA 0.048 4.388 4.340 0.000 0.000 0.184 207 Q C -0.814 175.109 176.000 -0.127 0.000 0.712 207 Q CA -0.060 55.626 55.803 -0.196 0.000 0.863 207 Q CB 0.545 29.125 28.738 -0.264 0.000 1.256 207 Q HN 0.310 nan 8.270 nan 0.000 0.409 208 K N 0.273 120.615 120.400 -0.097 0.000 6.365 208 K HA -0.047 4.273 4.320 0.000 0.000 0.786 208 K C -1.489 175.136 176.600 0.042 0.000 2.401 208 K CA 0.827 57.102 56.287 -0.020 0.000 1.752 208 K CB -0.912 31.582 32.500 -0.010 0.000 2.498 208 K HN 0.353 nan 8.250 nan 0.000 0.213 209 A N 2.840 125.658 122.820 -0.002 0.000 2.511 209 A HA 0.594 4.914 4.320 0.000 0.000 0.293 209 A C -0.716 176.565 177.584 -0.506 0.000 1.098 209 A CA -0.093 51.831 52.037 -0.189 0.000 0.643 209 A CB 1.185 20.159 19.000 -0.043 0.000 1.302 209 A HN 0.693 nan 8.150 nan 0.000 0.446 210 V N 0.243 119.494 119.914 -1.106 0.000 3.287 210 V HA 0.423 4.543 4.120 0.000 0.000 0.306 210 V C 0.960 176.778 176.094 -0.460 0.000 1.103 210 V CA 0.622 62.301 62.300 -1.035 0.000 1.159 210 V CB 1.306 32.437 31.823 -1.154 0.000 1.036 210 V HN 1.929 nan 8.190 nan 0.000 0.487 211 A N 6.162 128.778 122.820 -0.341 0.000 2.276 211 A HA 0.366 4.686 4.320 0.000 0.000 0.300 211 A C -0.338 177.054 177.584 -0.321 0.000 1.235 211 A CA -0.464 51.410 52.037 -0.271 0.000 0.867 211 A CB 0.141 19.045 19.000 -0.159 0.000 1.137 211 A HN 0.992 nan 8.150 nan 0.000 0.527 212 W N 5.133 125.918 121.300 -0.858 0.000 2.406 212 W HA 0.195 4.855 4.660 0.000 0.000 0.308 212 W C 0.081 176.379 176.519 -0.367 0.000 0.965 212 W CA -0.550 56.337 57.345 -0.763 0.000 1.589 212 W CB 0.655 29.335 29.460 -1.301 0.000 1.417 212 W HN 1.063 nan 8.180 nan 0.000 0.415 213 D N 2.670 122.843 120.400 -0.378 0.000 2.587 213 D HA -0.350 4.290 4.640 0.000 0.000 0.487 213 D C 1.114 177.363 176.300 -0.085 0.000 0.974 213 D CA 2.879 56.741 54.000 -0.229 0.000 1.412 213 D CB 0.000 40.625 40.800 -0.291 0.000 1.100 213 D HN 0.350 nan 8.370 nan 0.000 0.439 214 D N -0.197 120.118 120.400 -0.142 0.000 1.544 214 D HA -0.181 4.459 4.640 0.000 0.000 0.318 214 D C 1.738 178.176 176.300 0.228 0.000 1.307 214 D CA 1.325 55.343 54.000 0.030 0.000 1.092 214 D CB -0.898 39.916 40.800 0.023 0.000 1.993 214 D HN 0.262 nan 8.370 nan 0.000 0.653 215 K N 0.195 120.814 120.400 0.366 0.000 2.285 215 K HA -0.263 4.057 4.320 0.000 0.000 0.214 215 K C 1.951 178.859 176.600 0.514 0.000 1.015 215 K CA 1.627 58.189 56.287 0.458 0.000 0.930 215 K CB -0.966 31.874 32.500 0.566 0.000 0.887 215 K HN 0.193 nan 8.250 nan 0.000 0.486 216 F N -0.276 119.838 119.950 0.273 0.000 2.037 216 F HA 0.140 4.667 4.527 0.000 0.000 0.291 216 F C 2.495 178.494 175.800 0.332 0.000 1.137 216 F CA 1.127 59.300 58.000 0.288 0.000 1.178 216 F CB -1.433 37.684 39.000 0.196 0.000 0.995 216 F HN 0.157 nan 8.300 nan 0.000 0.472 217 A N 0.102 123.158 122.820 0.393 0.000 2.194 217 A HA -0.070 4.250 4.320 0.000 0.000 0.220 217 A C 2.307 179.928 177.584 0.061 0.000 1.162 217 A CA 1.511 53.655 52.037 0.179 0.000 0.674 217 A CB -1.293 17.767 19.000 0.100 0.000 0.789 217 A HN 0.349 nan 8.150 nan 0.000 0.470 218 A N 1.358 124.239 122.820 0.102 0.000 1.828 218 A HA -0.224 4.096 4.320 0.000 0.000 0.215 218 A C 1.809 179.346 177.584 -0.079 0.000 1.203 218 A CA 1.629 53.683 52.037 0.028 0.000 0.614 218 A CB -0.725 18.320 19.000 0.075 0.000 0.844 218 A HN 0.603 nan 8.150 nan 0.000 0.445 219 N N 0.086 118.713 118.700 -0.121 0.000 2.430 219 N HA 0.040 4.780 4.740 0.000 0.000 0.186 219 N C 0.873 176.037 175.510 -0.576 0.000 1.032 219 N CA 1.288 54.153 53.050 -0.308 0.000 0.893 219 N CB -0.421 37.917 38.487 -0.249 0.000 0.957 219 N HN 1.016 nan 8.380 nan 0.000 0.442 220 G N 0.383 108.816 108.800 -0.613 0.000 2.788 220 G HA2 -0.148 3.812 3.960 0.000 0.000 0.301 220 G HA3 -0.148 3.812 3.960 0.000 0.000 0.301 220 G C -1.455 173.016 174.900 -0.715 0.000 1.000 220 G CA -0.749 44.053 45.100 -0.495 0.000 1.267 220 G HN 0.217 nan 8.290 nan 0.000 0.578 221 Y N -0.000 120.276 120.300 -0.040 0.000 2.442 221 Y HA 0.614 5.164 4.550 0.000 0.000 0.344 221 Y C 0.395 176.229 175.900 -0.111 0.000 0.976 221 Y CA -1.510 56.541 58.100 -0.082 0.000 1.040 221 Y CB 1.927 40.341 38.460 -0.076 0.000 1.228 221 Y HN 0.344 nan 8.280 nan 0.000 0.451 222 K N 2.308 122.694 120.400 -0.024 0.000 2.310 222 K HA 0.221 4.541 4.320 0.000 0.000 0.290 222 K C -0.290 176.109 176.600 -0.334 0.000 1.077 222 K CA -0.676 55.545 56.287 -0.109 0.000 0.922 222 K CB 0.744 33.229 32.500 -0.026 0.000 1.057 222 K HN 0.459 nan 8.250 nan 0.000 0.479 223 K N 3.117 123.406 120.400 -0.184 0.000 2.401 223 K HA 0.017 4.338 4.320 0.000 0.000 0.278 223 K C -0.986 175.510 176.600 -0.173 0.000 1.018 223 K CA -0.067 56.086 56.287 -0.224 0.000 0.981 223 K CB 0.411 32.859 32.500 -0.086 0.000 0.933 223 K HN 0.367 nan 8.250 nan 0.000 0.477 224 Y N 2.850 122.974 120.300 -0.294 0.000 2.331 224 Y HA 0.265 4.815 4.550 0.000 0.000 0.338 224 Y C -0.242 175.441 175.900 -0.362 0.000 0.992 224 Y CA -1.266 56.562 58.100 -0.453 0.000 1.121 224 Y CB 1.627 39.534 38.460 -0.922 0.000 1.184 224 Y HN 0.257 nan 8.280 nan 0.000 0.469 225 V N 1.100 121.024 119.914 0.018 0.000 2.483 225 V HA 0.815 4.935 4.120 0.000 0.000 0.295 225 V C 0.071 176.242 176.094 0.128 0.000 1.035 225 V CA -0.629 61.721 62.300 0.083 0.000 0.896 225 V CB 1.458 33.325 31.823 0.072 0.000 0.986 225 V HN 0.721 nan 8.190 nan 0.000 0.447 226 S N 2.032 117.868 115.700 0.228 0.000 2.720 226 S HA 0.539 5.009 4.470 0.000 0.000 0.287 226 S C -0.991 173.701 174.600 0.155 0.000 1.168 226 S CA -0.728 57.608 58.200 0.227 0.000 0.832 226 S CB 2.004 65.443 63.200 0.399 0.000 1.166 226 S HN 0.918 nan 8.310 nan 0.000 0.493 227 N N 0.608 119.377 118.700 0.116 0.000 2.430 227 N HA 0.516 5.256 4.740 0.000 0.000 0.298 227 N C -2.292 173.215 175.510 -0.004 0.000 1.130 227 N CA -1.997 51.101 53.050 0.079 0.000 0.894 227 N CB 1.876 40.422 38.487 0.098 0.000 1.209 227 N HN 0.245 nan 8.380 nan 0.000 0.503 228 P HA 0.223 nan 4.420 nan 0.000 0.260 228 P C 0.237 177.205 177.300 -0.553 0.000 1.222 228 P CA 0.488 63.342 63.100 -0.409 0.000 0.843 228 P CB 0.384 31.690 31.700 -0.657 0.000 1.159 229 F N -0.022 119.949 119.950 0.034 0.000 2.678 229 F HA 0.320 4.847 4.527 0.000 0.000 0.305 229 F C 0.822 176.640 175.800 0.029 0.000 1.090 229 F CA -0.011 58.004 58.000 0.026 0.000 1.272 229 F CB 0.519 39.531 39.000 0.021 0.000 1.060 229 F HN -0.366 nan 8.300 nan 0.000 0.576 230 K N 0.924 121.408 120.400 0.139 0.000 2.575 230 K HA 0.267 4.587 4.320 0.000 0.000 0.236 230 K C -2.182 174.464 176.600 0.077 0.000 0.976 230 K CA -1.666 54.685 56.287 0.108 0.000 0.985 230 K CB 1.670 34.233 32.500 0.106 0.000 1.198 230 K HN -0.267 nan 8.250 nan 0.000 0.464 231 P HA -0.149 nan 4.420 nan 0.000 0.224 231 P C -0.517 176.833 177.300 0.085 0.000 1.142 231 P CA 0.851 63.994 63.100 0.072 0.000 0.778 231 P CB 0.105 31.850 31.700 0.075 0.000 0.764 232 C N -1.795 117.552 119.300 0.078 0.000 3.171 232 C HA 0.169 4.629 4.460 0.000 0.000 0.336 232 C C 1.718 176.744 174.990 0.060 0.000 1.035 232 C CA -0.501 58.560 59.018 0.073 0.000 1.361 232 C CB -0.013 27.768 27.740 0.069 0.000 1.804 232 C HN 0.175 nan 8.230 nan 0.000 0.535 233 T N 0.964 115.553 114.554 0.058 0.000 2.622 233 T HA -0.189 4.161 4.350 0.000 0.000 0.266 233 T C 2.146 176.862 174.700 0.026 0.000 1.047 233 T CA 1.798 63.927 62.100 0.049 0.000 1.159 233 T CB -0.226 68.673 68.868 0.052 0.000 0.863 233 T HN 0.862 nan 8.240 nan 0.000 0.422 234 A N 1.379 124.207 122.820 0.013 0.000 2.298 234 A HA -0.099 4.221 4.320 0.000 0.000 0.215 234 A C 0.731 178.302 177.584 -0.022 0.000 1.193 234 A CA 0.755 52.783 52.037 -0.015 0.000 0.697 234 A CB -1.124 17.867 19.000 -0.015 0.000 0.774 234 A HN 0.605 nan 8.150 nan 0.000 0.492 235 N N -0.057 118.648 118.700 0.008 0.000 2.573 235 N HA -0.142 4.598 4.740 0.000 0.000 0.280 235 N C -0.827 174.695 175.510 0.020 0.000 1.187 235 N CA 1.538 54.600 53.050 0.020 0.000 0.717 235 N CB -1.000 37.493 38.487 0.011 0.000 0.899 235 N HN 0.984 nan 8.380 nan 0.000 0.546 236 D N -2.092 118.312 120.400 0.007 0.000 2.692 236 D HA 0.494 5.134 4.640 0.000 0.000 0.303 236 D C -2.105 174.083 176.300 -0.188 0.000 1.278 236 D CA -1.173 52.768 54.000 -0.098 0.000 0.852 236 D CB 0.991 41.719 40.800 -0.120 0.000 1.375 236 D HN -0.088 nan 8.370 nan 0.000 0.453 237 P HA -0.150 nan 4.420 nan 0.000 0.213 237 P C 0.123 177.243 177.300 -0.300 0.000 1.170 237 P CA 1.273 64.047 63.100 -0.544 0.000 0.898 237 P CB -0.286 30.693 31.700 -1.202 0.000 0.787 238 Y N 0.969 121.237 120.300 -0.054 0.000 2.459 238 Y HA 0.200 4.750 4.550 0.000 0.000 0.349 238 Y C 1.817 177.738 175.900 0.035 0.000 1.266 238 Y CA -0.232 57.877 58.100 0.016 0.000 1.483 238 Y CB -1.068 37.391 38.460 -0.002 0.000 1.362 238 Y HN 0.027 nan 8.280 nan 0.000 0.628 239 T N -3.017 111.676 114.554 0.232 0.000 2.938 239 T HA 0.265 4.615 4.350 0.000 0.000 0.285 239 T C 0.530 175.312 174.700 0.137 0.000 1.028 239 T CA -0.760 61.440 62.100 0.167 0.000 1.005 239 T CB 1.415 70.397 68.868 0.189 0.000 1.157 239 T HN 0.515 nan 8.240 nan 0.000 0.550 240 D N 0.160 120.637 120.400 0.128 0.000 2.137 240 D HA -0.144 4.496 4.640 0.000 0.000 0.189 240 D C 1.576 177.950 176.300 0.123 0.000 0.998 240 D CA 1.433 55.508 54.000 0.125 0.000 0.839 240 D CB -0.441 40.458 40.800 0.164 0.000 0.962 240 D HN 0.507 nan 8.370 nan 0.000 0.446 241 F N 1.905 121.841 119.950 -0.024 0.000 2.065 241 F HA -0.202 4.325 4.527 0.000 0.000 0.298 241 F C 2.406 178.115 175.800 -0.150 0.000 1.112 241 F CA 1.711 59.635 58.000 -0.127 0.000 1.212 241 F CB -0.212 38.583 39.000 -0.342 0.000 0.975 241 F HN -0.046 nan 8.300 nan 0.000 0.476 242 E N -0.002 120.199 120.200 0.002 0.000 2.097 242 E HA -0.272 4.078 4.350 0.000 0.000 0.196 242 E C 2.155 178.667 176.600 -0.147 0.000 1.000 242 E CA 1.689 58.059 56.400 -0.050 0.000 0.804 242 E CB -0.189 29.578 29.700 0.111 0.000 0.740 242 E HN 0.476 nan 8.360 nan 0.000 0.454 243 K N 0.438 120.776 120.400 -0.103 0.000 1.964 243 K HA -0.155 4.165 4.320 0.000 0.000 0.218 243 K C 2.417 178.897 176.600 -0.199 0.000 1.043 243 K CA 1.497 57.696 56.287 -0.146 0.000 0.966 243 K CB -0.764 31.672 32.500 -0.107 0.000 0.739 243 K HN 0.109 nan 8.250 nan 0.000 0.443 244 V N 1.076 120.849 119.914 -0.236 0.000 2.313 244 V HA -0.322 3.798 4.120 0.000 0.000 0.253 244 V C 1.917 177.935 176.094 -0.127 0.000 1.070 244 V CA 2.623 64.803 62.300 -0.201 0.000 1.057 244 V CB -0.643 31.121 31.823 -0.098 0.000 0.653 244 V HN 0.318 nan 8.190 nan 0.000 0.450 245 S N 0.337 115.865 115.700 -0.286 0.000 2.356 245 S HA 0.216 4.686 4.470 0.000 0.000 0.223 245 S C 1.825 176.307 174.600 -0.197 0.000 1.032 245 S CA 1.717 59.725 58.200 -0.320 0.000 1.005 245 S CB -0.287 62.565 63.200 -0.579 0.000 0.867 245 S HN 1.611 nan 8.310 nan 0.000 0.449 246 G N 0.227 108.913 108.800 -0.191 0.000 2.480 246 G HA2 -0.170 3.790 3.960 0.000 0.000 0.193 246 G HA3 -0.170 3.790 3.960 0.000 0.000 0.193 246 G C -0.200 174.603 174.900 -0.162 0.000 1.004 246 G CA -0.470 44.542 45.100 -0.147 0.000 0.696 246 G HN 0.452 nan 8.290 nan 0.000 0.478 247 Q N 0.805 120.498 119.800 -0.179 0.000 2.430 247 Q HA 0.578 4.918 4.340 0.000 0.000 0.263 247 Q C 0.245 176.107 176.000 -0.230 0.000 1.319 247 Q CA 0.931 56.610 55.803 -0.206 0.000 0.926 247 Q CB 0.031 28.672 28.738 -0.161 0.000 1.522 247 Q HN 0.680 nan 8.270 nan 0.000 0.506 248 I N -0.837 119.594 120.570 -0.232 0.000 3.299 248 I HA 0.114 4.284 4.170 0.000 0.000 0.322 248 I C -1.425 174.595 176.117 -0.163 0.000 1.338 248 I CA -0.909 60.172 61.300 -0.364 0.000 0.905 248 I CB 1.779 39.423 38.000 -0.594 0.000 1.277 248 I HN 0.333 nan 8.210 nan 0.000 0.482 249 D N 3.725 124.000 120.400 -0.209 0.000 2.358 249 D HA 0.140 4.780 4.640 0.000 0.000 0.258 249 D C -1.773 174.530 176.300 0.005 0.000 1.223 249 D CA -1.470 52.557 54.000 0.046 0.000 0.886 249 D CB 1.580 42.497 40.800 0.195 0.000 1.120 249 D HN 0.193 nan 8.370 nan 0.000 0.482 250 P HA -0.153 nan 4.420 nan 0.000 0.217 250 P C 1.159 178.443 177.300 -0.027 0.000 1.148 250 P CA 0.840 63.920 63.100 -0.033 0.000 0.834 250 P CB 0.269 31.924 31.700 -0.077 0.000 0.783 251 S N -0.580 115.121 115.700 0.001 0.000 2.428 251 S HA -0.001 4.469 4.470 0.000 0.000 0.230 251 S C 1.171 175.766 174.600 -0.009 0.000 1.014 251 S CA 0.044 58.225 58.200 -0.031 0.000 0.957 251 S CB -0.754 62.399 63.200 -0.078 0.000 0.784 251 S HN -0.018 nan 8.310 nan 0.000 0.499 252 V N 3.121 123.051 119.914 0.027 0.000 2.953 252 V HA -0.053 4.067 4.120 0.000 0.000 0.304 252 V C 0.535 176.638 176.094 0.015 0.000 1.138 252 V CA 0.197 62.522 62.300 0.041 0.000 1.266 252 V CB 0.525 32.362 31.823 0.023 0.000 0.923 252 V HN 0.314 nan 8.190 nan 0.000 0.505 253 S N 6.382 122.102 115.700 0.032 0.000 2.510 253 S HA 0.150 4.620 4.470 0.000 0.000 0.279 253 S C 1.362 175.977 174.600 0.026 0.000 1.284 253 S CA -0.395 57.824 58.200 0.031 0.000 1.059 253 S CB 0.861 64.091 63.200 0.049 0.000 0.901 253 S HN 0.686 nan 8.310 nan 0.000 0.491 254 M N 2.679 122.291 119.600 0.019 0.000 2.252 254 M HA -0.183 4.297 4.480 0.000 0.000 0.255 254 M C 1.834 178.147 176.300 0.021 0.000 1.085 254 M CA 1.727 57.035 55.300 0.013 0.000 1.059 254 M CB -1.434 31.177 32.600 0.017 0.000 1.375 254 M HN 0.573 nan 8.290 nan 0.000 0.409 255 V N -1.316 118.620 119.914 0.038 0.000 2.913 255 V HA 0.102 4.222 4.120 0.000 0.000 0.260 255 V C 1.771 177.873 176.094 0.014 0.000 1.098 255 V CA 1.336 63.655 62.300 0.031 0.000 1.121 255 V CB -1.327 30.521 31.823 0.042 0.000 0.714 255 V HN 0.466 nan 8.190 nan 0.000 0.487 256 A N 0.487 123.320 122.820 0.021 0.000 2.988 256 A HA 0.453 4.773 4.320 0.000 0.000 0.288 256 A C 1.560 179.129 177.584 -0.026 0.000 1.385 256 A CA -0.412 51.638 52.037 0.022 0.000 1.001 256 A CB -0.364 18.679 19.000 0.072 0.000 1.071 256 A HN 0.486 nan 8.150 nan 0.000 0.608 257 R N -0.093 120.375 120.500 -0.054 0.000 2.437 257 R HA 0.121 4.461 4.340 0.000 0.000 0.257 257 R C -1.021 175.150 176.300 -0.215 0.000 0.927 257 R CA -0.006 56.032 56.100 -0.103 0.000 1.078 257 R CB 0.271 30.536 30.300 -0.058 0.000 1.161 257 R HN 0.425 nan 8.270 nan 0.000 0.529 258 D N 1.841 122.112 120.400 -0.214 0.000 2.253 258 D HA 0.122 4.762 4.640 0.000 0.000 0.249 258 D C -1.570 174.569 176.300 -0.268 0.000 1.049 258 D CA -1.797 51.971 54.000 -0.386 0.000 0.929 258 D CB 1.543 42.221 40.800 -0.203 0.000 1.176 258 D HN -0.158 nan 8.370 nan 0.000 0.437 259 P HA -0.022 nan 4.420 nan 0.000 0.236 259 P C 0.518 177.783 177.300 -0.058 0.000 1.177 259 P CA 0.787 63.816 63.100 -0.119 0.000 0.773 259 P CB 0.218 31.883 31.700 -0.059 0.000 0.878 260 M N -1.991 117.564 119.600 -0.076 0.000 2.382 260 M HA 0.178 4.658 4.480 0.000 0.000 0.247 260 M C 0.238 176.517 176.300 -0.036 0.000 1.104 260 M CA 0.499 55.780 55.300 -0.032 0.000 1.030 260 M CB 0.108 32.700 32.600 -0.012 0.000 1.424 260 M HN -0.260 nan 8.290 nan 0.000 0.486 261 I N 0.771 121.312 120.570 -0.049 0.000 2.330 261 I HA 0.273 4.443 4.170 0.000 0.000 0.289 261 I C 0.674 176.780 176.117 -0.019 0.000 1.001 261 I CA -1.307 59.970 61.300 -0.037 0.000 1.193 261 I CB 1.079 39.057 38.000 -0.037 0.000 1.345 261 I HN 0.102 nan 8.210 nan 0.000 0.461 262 S N 5.176 120.851 115.700 -0.042 0.000 2.587 262 S HA 0.237 4.707 4.470 0.000 0.000 0.257 262 S C 0.591 175.241 174.600 0.082 0.000 1.397 262 S CA 0.539 58.704 58.200 -0.058 0.000 0.983 262 S CB 0.475 63.485 63.200 -0.315 0.000 0.885 262 S HN 0.809 nan 8.310 nan 0.000 0.556 263 A N 2.101 125.012 122.820 0.151 0.000 2.959 263 A HA 0.508 4.828 4.320 0.000 0.000 0.280 263 A C -0.525 177.331 177.584 0.453 0.000 0.953 263 A CA -0.687 51.526 52.037 0.294 0.000 1.047 263 A CB -0.166 19.047 19.000 0.355 0.000 1.147 263 A HN 0.903 nan 8.150 nan 0.000 0.489 264 Y N -1.281 119.101 120.300 0.136 0.000 2.567 264 Y HA 0.940 5.490 4.550 0.000 0.000 0.333 264 Y C -3.360 172.443 175.900 -0.162 0.000 1.106 264 Y CA -4.313 53.797 58.100 0.018 0.000 1.157 264 Y CB 0.706 39.170 38.460 0.008 0.000 1.277 264 Y HN 0.075 nan 8.280 nan 0.000 0.490 265 P HA 0.549 nan 4.420 nan 0.000 0.287 265 P C -1.128 175.691 177.300 -0.801 0.000 1.290 265 P CA -0.555 62.150 63.100 -0.658 0.000 0.889 265 P CB 2.670 33.952 31.700 -0.697 0.000 1.190 266 I N 0.515 120.691 120.570 -0.657 0.000 2.871 266 I HA 0.118 4.288 4.170 0.000 0.000 0.284 266 I C 0.596 176.257 176.117 -0.760 0.000 1.390 266 I CA -0.426 60.434 61.300 -0.732 0.000 0.958 266 I CB 0.876 38.572 38.000 -0.507 0.000 1.618 266 I HN -0.002 nan 8.210 nan 0.000 0.595 267 V N 2.101 121.505 119.914 -0.851 0.000 4.096 267 V HA 0.602 4.722 4.120 0.000 0.000 0.290 267 V C 1.123 176.894 176.094 -0.539 0.000 1.025 267 V CA 0.384 62.368 62.300 -0.526 0.000 1.064 267 V CB -0.062 31.558 31.823 -0.338 0.000 1.187 267 V HN 0.832 nan 8.190 nan 0.000 0.462 268 G N -1.938 106.736 108.800 -0.210 0.000 2.350 268 G HA2 0.428 4.388 3.960 0.000 0.000 0.304 268 G HA3 0.428 4.388 3.960 0.000 0.000 0.304 268 G C -1.847 173.030 174.900 -0.038 0.000 1.421 268 G CA -0.235 44.746 45.100 -0.198 0.000 0.934 268 G HN 0.873 nan 8.290 nan 0.000 0.632 269 V N 0.853 120.725 119.914 -0.070 0.000 2.686 269 V HA 0.740 4.860 4.120 0.000 0.000 0.306 269 V C -0.052 176.153 176.094 0.185 0.000 1.065 269 V CA -0.647 61.609 62.300 -0.074 0.000 0.894 269 V CB 1.634 33.266 31.823 -0.318 0.000 1.004 269 V HN 1.126 nan 8.190 nan 0.000 0.424 270 Q N 5.002 124.896 119.800 0.155 0.000 2.345 270 Q HA 0.686 5.026 4.340 0.000 0.000 0.268 270 Q C -1.465 174.577 176.000 0.071 0.000 1.054 270 Q CA -0.831 55.068 55.803 0.160 0.000 0.835 270 Q CB 2.526 31.333 28.738 0.114 0.000 1.339 270 Q HN 0.634 nan 8.270 nan 0.000 0.447 271 M N 2.274 121.941 119.600 0.111 0.000 2.409 271 M HA 0.242 4.722 4.480 0.000 0.000 0.329 271 M C -0.058 176.438 176.300 0.326 0.000 1.180 271 M CA 0.170 55.464 55.300 -0.010 0.000 1.053 271 M CB 1.620 33.818 32.600 -0.669 0.000 1.586 271 M HN 0.943 nan 8.290 nan 0.000 0.461 272 E N 1.300 121.626 120.200 0.209 0.000 2.453 272 E HA 0.139 4.489 4.350 0.000 0.000 0.211 272 E C -0.523 176.258 176.600 0.303 0.000 0.897 272 E CA 0.113 56.667 56.400 0.257 0.000 1.063 272 E CB 1.278 31.050 29.700 0.120 0.000 1.080 272 E HN 0.607 nan 8.360 nan 0.000 0.512 273 R N 0.820 121.474 120.500 0.257 0.000 4.599 273 R HA 0.158 4.498 4.340 0.000 0.000 0.243 273 R C -1.431 174.938 176.300 0.115 0.000 1.010 273 R CA -0.537 55.708 56.100 0.242 0.000 1.340 273 R CB -0.558 29.837 30.300 0.158 0.000 1.223 273 R HN -0.001 nan 8.270 nan 0.000 0.609 274 L N 0.648 121.951 121.223 0.133 0.000 2.312 274 L HA 0.864 5.204 4.340 0.000 0.000 0.281 274 L C -0.696 176.221 176.870 0.079 0.000 1.070 274 L CA -1.152 53.706 54.840 0.031 0.000 0.805 274 L CB 1.848 43.888 42.059 -0.033 0.000 1.174 274 L HN 0.350 nan 8.230 nan 0.000 0.434 275 V N 4.449 124.388 119.914 0.043 0.000 2.357 275 V HA 0.373 4.493 4.120 0.000 0.000 0.281 275 V C 0.207 176.330 176.094 0.047 0.000 1.015 275 V CA -0.398 61.939 62.300 0.062 0.000 0.827 275 V CB 1.563 33.420 31.823 0.056 0.000 1.018 275 V HN 0.696 nan 8.190 nan 0.000 0.432 276 V N 3.013 122.956 119.914 0.049 0.000 2.966 276 V HA 0.961 5.081 4.120 0.000 0.000 0.317 276 V C 0.304 176.434 176.094 0.060 0.000 1.070 276 V CA -0.338 61.991 62.300 0.048 0.000 1.008 276 V CB 1.665 33.500 31.823 0.021 0.000 1.070 276 V HN 0.873 nan 8.190 nan 0.000 0.457 277 S N 0.195 115.937 115.700 0.069 0.000 3.070 277 S HA 0.564 5.034 4.470 0.000 0.000 0.320 277 S C -0.771 173.836 174.600 0.012 0.000 1.215 277 S CA -0.973 57.256 58.200 0.047 0.000 0.956 277 S CB 1.437 64.669 63.200 0.054 0.000 1.337 277 S HN 0.757 nan 8.310 nan 0.000 0.639 278 K N 0.935 121.308 120.400 -0.045 0.000 2.087 278 K HA 0.550 4.870 4.320 0.000 0.000 0.255 278 K C -0.533 175.863 176.600 -0.341 0.000 0.988 278 K CA -0.332 55.880 56.287 -0.124 0.000 0.915 278 K CB 1.132 33.572 32.500 -0.100 0.000 1.043 278 K HN 0.744 nan 8.250 nan 0.000 0.457 279 S N 1.967 117.416 115.700 -0.418 0.000 2.448 279 S HA 0.231 4.701 4.470 0.000 0.000 0.320 279 S C -0.474 173.836 174.600 -0.484 0.000 1.071 279 S CA -0.792 56.919 58.200 -0.815 0.000 1.113 279 S CB 0.999 63.902 63.200 -0.495 0.000 0.972 279 S HN 0.596 nan 8.310 nan 0.000 0.465 294 T N 3.062 117.672 114.554 0.094 0.000 3.686 294 T HA 0.264 4.614 4.350 0.000 0.000 0.248 294 T C -0.614 174.227 174.700 0.235 0.000 1.090 294 T CA -0.354 61.839 62.100 0.154 0.000 1.659 294 T CB 0.735 69.652 68.868 0.082 0.000 0.780 294 T HN 0.604 nan 8.240 nan 0.000 0.632 295 S N 2.319 118.146 115.700 0.211 0.000 2.505 295 S HA 0.320 4.790 4.470 0.000 0.000 0.276 295 S C -0.529 174.229 174.600 0.264 0.000 1.274 295 S CA -0.176 58.138 58.200 0.190 0.000 1.053 295 S CB 0.151 63.407 63.200 0.094 0.000 0.919 295 S HN 0.580 nan 8.310 nan 0.000 0.490 296 H N 2.602 121.719 119.070 0.079 0.000 2.823 296 H HA 0.254 4.810 4.556 0.000 0.000 0.332 296 H C -0.462 174.946 175.328 0.133 0.000 0.980 296 H CA -0.688 55.418 56.048 0.097 0.000 1.286 296 H CB 1.599 31.430 29.762 0.117 0.000 1.541 296 H HN 0.694 nan 8.280 nan 0.000 0.521 297 S N 2.777 118.548 115.700 0.118 0.000 2.523 297 S HA 0.524 4.994 4.470 0.000 0.000 0.275 297 S C 0.128 174.764 174.600 0.060 0.000 1.281 297 S CA -0.560 57.699 58.200 0.099 0.000 1.050 297 S CB 1.631 64.845 63.200 0.023 0.000 0.937 297 S HN 0.483 nan 8.310 nan 0.000 0.492 298 S N 1.265 116.979 115.700 0.024 0.000 2.705 298 S HA 0.769 5.239 4.470 0.000 0.000 0.280 298 S C -0.493 173.804 174.600 -0.505 0.000 1.174 298 S CA -1.003 57.002 58.200 -0.324 0.000 0.823 298 S CB 1.716 64.551 63.200 -0.609 0.000 1.162 298 S HN 0.873 nan 8.310 nan 0.000 0.487 299 T N 1.472 115.597 114.554 -0.715 0.000 2.949 299 T HA 0.618 4.968 4.350 0.000 0.000 0.287 299 T C -0.554 173.781 174.700 -0.608 0.000 1.034 299 T CA -0.854 60.949 62.100 -0.496 0.000 1.018 299 T CB 1.005 69.687 68.868 -0.310 0.000 1.135 299 T HN 0.495 nan 8.240 nan 0.000 0.532 300 N N -0.136 118.408 118.700 -0.261 0.000 2.312 300 N HA 0.655 5.395 4.740 0.000 0.000 0.296 300 N C -1.629 173.763 175.510 -0.196 0.000 1.193 300 N CA -0.728 52.241 53.050 -0.134 0.000 0.773 300 N CB 1.643 40.126 38.487 -0.008 0.000 1.435 300 N HN 0.686 nan 8.380 nan 0.000 0.484 301 I N 0.351 120.804 120.570 -0.195 0.000 2.994 301 I HA 0.362 4.532 4.170 0.000 0.000 0.306 301 I C -0.341 175.705 176.117 -0.118 0.000 1.195 301 I CA -0.946 60.249 61.300 -0.174 0.000 1.001 301 I CB 2.018 39.950 38.000 -0.115 0.000 1.244 301 I HN 0.445 nan 8.210 nan 0.000 0.437 302 N N 1.234 119.899 118.700 -0.058 0.000 2.419 302 N HA 0.248 4.988 4.740 0.000 0.000 0.264 302 N C -0.373 175.157 175.510 0.033 0.000 1.031 302 N CA -0.180 52.930 53.050 0.101 0.000 0.951 302 N CB 1.037 39.528 38.487 0.007 0.000 1.101 302 N HN 0.730 nan 8.380 nan 0.000 0.488 303 T N 2.046 116.643 114.554 0.070 0.000 2.903 303 T HA 0.187 4.537 4.350 0.000 0.000 0.314 303 T C 0.060 174.752 174.700 -0.013 0.000 1.078 303 T CA -0.073 62.037 62.100 0.016 0.000 1.114 303 T CB 0.274 69.157 68.868 0.026 0.000 0.987 303 T HN 0.253 nan 8.240 nan 0.000 0.548 304 V N 3.880 123.779 119.914 -0.025 0.000 3.829 304 V HA 0.322 4.442 4.120 0.000 0.000 0.578 304 V C 0.992 177.086 176.094 0.001 0.000 1.802 304 V CA -0.583 61.707 62.300 -0.017 0.000 2.505 304 V CB 0.096 31.889 31.823 -0.051 0.000 1.157 304 V HN 1.205 nan 8.190 nan 0.000 0.649 305 G N 1.272 110.075 108.800 0.006 0.000 2.341 305 G HA2 0.353 4.313 3.960 0.000 0.000 0.231 305 G HA3 0.353 4.313 3.960 0.000 0.000 0.231 305 G C 0.365 175.281 174.900 0.027 0.000 1.206 305 G CA 0.857 45.966 45.100 0.015 0.000 0.865 305 G HN 0.978 nan 8.290 nan 0.000 0.515 306 A N 1.917 124.757 122.820 0.033 0.000 2.269 306 A HA 0.772 5.092 4.320 0.000 0.000 0.327 306 A C -0.024 177.577 177.584 0.029 0.000 1.112 306 A CA -0.626 51.436 52.037 0.040 0.000 0.865 306 A CB 1.075 20.107 19.000 0.053 0.000 1.227 306 A HN 0.607 nan 8.150 nan 0.000 0.498 307 E N 0.052 120.269 120.200 0.028 0.000 2.266 307 E HA 0.493 4.843 4.350 0.000 0.000 0.277 307 E C 0.322 176.933 176.600 0.018 0.000 1.018 307 E CA 0.214 56.626 56.400 0.021 0.000 0.840 307 E CB 1.005 30.718 29.700 0.021 0.000 1.082 307 E HN 1.136 nan 8.360 nan 0.000 0.395 326 A N 1.589 124.420 122.820 0.018 0.000 2.281 326 A HA 0.542 4.862 4.320 0.000 0.000 0.231 326 A C 0.617 178.203 177.584 0.004 0.000 1.317 326 A CA 0.184 52.231 52.037 0.015 0.000 0.959 326 A CB -0.438 18.571 19.000 0.014 0.000 0.900 326 A HN 0.552 nan 8.150 nan 0.000 0.497 327 S N -1.948 113.754 115.700 0.002 0.000 2.766 327 S HA 0.788 5.258 4.470 0.000 0.000 0.307 327 S C 0.585 175.181 174.600 -0.006 0.000 1.121 327 S CA 0.092 58.284 58.200 -0.014 0.000 0.980 327 S CB 1.759 64.946 63.200 -0.022 0.000 1.159 327 S HN 1.063 nan 8.310 nan 0.000 0.546 328 A N 0.301 123.104 122.820 -0.029 0.000 2.374 328 A HA 0.185 4.505 4.320 0.000 0.000 0.212 328 A C 0.431 177.977 177.584 -0.063 0.000 1.747 328 A CA -0.509 51.528 52.037 -0.000 0.000 1.235 328 A CB -0.822 18.205 19.000 0.044 0.000 0.997 328 A HN 0.671 nan 8.150 nan 0.000 0.456 329 N N -0.248 118.343 118.700 -0.183 0.000 2.216 329 N HA 0.204 4.944 4.740 0.000 0.000 0.258 329 N C -0.417 174.883 175.510 -0.351 0.000 1.262 329 N CA 0.622 53.388 53.050 -0.473 0.000 0.907 329 N CB -0.126 38.129 38.487 -0.387 0.000 0.977 329 N HN 0.261 nan 8.380 nan 0.000 0.436 330 Y N -1.738 118.504 120.300 -0.097 0.000 2.602 330 Y HA 0.660 5.210 4.550 0.000 0.000 0.342 330 Y C 0.252 176.060 175.900 -0.154 0.000 1.029 330 Y CA -1.014 56.996 58.100 -0.150 0.000 1.080 330 Y CB 1.762 40.126 38.460 -0.161 0.000 1.284 330 Y HN 0.423 nan 8.280 nan 0.000 0.485 331 S N -0.397 115.254 115.700 -0.081 0.000 2.701 331 S HA 0.499 4.969 4.470 0.000 0.000 0.267 331 S C -2.534 171.951 174.600 -0.192 0.000 1.034 331 S CA -0.732 57.410 58.200 -0.098 0.000 0.867 331 S CB 0.949 64.139 63.200 -0.017 0.000 1.123 331 S HN 0.719 nan 8.310 nan 0.000 0.470 332 H N 1.037 120.118 119.070 0.018 0.000 3.289 332 H HA 0.311 4.867 4.556 0.000 0.000 0.330 332 H C -0.483 174.890 175.328 0.074 0.000 1.187 332 H CA -0.399 55.665 56.048 0.025 0.000 1.601 332 H CB 0.921 30.700 29.762 0.029 0.000 1.997 332 H HN 0.519 nan 8.280 nan 0.000 0.489 333 T N 2.630 117.294 114.554 0.182 0.000 2.791 333 T HA 0.025 4.375 4.350 0.000 0.000 0.323 333 T C -0.073 174.765 174.700 0.231 0.000 1.082 333 T CA 0.304 62.491 62.100 0.145 0.000 1.084 333 T CB 0.640 69.544 68.868 0.061 0.000 0.992 333 T HN 0.454 nan 8.240 nan 0.000 0.547 334 W N 1.833 123.127 121.300 -0.011 0.000 3.573 334 W HA 0.394 5.054 4.660 0.000 0.000 0.306 334 W C -1.366 175.143 176.519 -0.016 0.000 1.227 334 W CA -0.617 56.718 57.345 -0.018 0.000 1.212 334 W CB 1.387 30.841 29.460 -0.010 0.000 1.331 334 W HN 0.660 nan 8.180 nan 0.000 0.524 335 Q N 2.983 122.391 119.800 -0.653 0.000 2.814 335 Q HA 0.464 4.804 4.340 0.000 0.000 0.283 335 Q C -1.644 174.057 176.000 -0.499 0.000 1.071 335 Q CA -0.683 54.887 55.803 -0.389 0.000 0.849 335 Q CB 2.535 31.096 28.738 -0.296 0.000 1.437 335 Q HN 0.557 nan 8.270 nan 0.000 0.492 336 N N -0.308 118.300 118.700 -0.152 0.000 2.533 336 N HA 0.232 4.972 4.740 0.000 0.000 0.289 336 N C -1.853 173.666 175.510 0.016 0.000 1.103 336 N CA -0.180 52.873 53.050 0.005 0.000 0.877 336 N CB 1.715 40.304 38.487 0.170 0.000 1.419 336 N HN 0.386 nan 8.380 nan 0.000 0.517 337 T N 1.472 116.022 114.554 -0.006 0.000 2.734 337 T HA -0.015 4.335 4.350 0.000 0.000 0.269 337 T C 1.213 175.945 174.700 0.053 0.000 0.964 337 T CA 0.152 62.246 62.100 -0.009 0.000 1.226 337 T CB -0.258 68.584 68.868 -0.044 0.000 0.910 337 T HN 0.551 nan 8.240 nan 0.000 0.534 338 S N 2.096 117.825 115.700 0.048 0.000 2.859 338 S HA 0.089 4.559 4.470 0.000 0.000 0.245 338 S C 0.934 175.553 174.600 0.031 0.000 1.008 338 S CA -0.700 57.544 58.200 0.075 0.000 1.089 338 S CB -0.679 62.556 63.200 0.057 0.000 0.798 338 S HN 0.772 nan 8.310 nan 0.000 0.477 339 T N -0.179 114.370 114.554 -0.008 0.000 2.913 339 T HA 0.523 4.873 4.350 0.000 0.000 0.287 339 T C 0.108 174.781 174.700 -0.045 0.000 1.008 339 T CA -0.692 61.393 62.100 -0.026 0.000 1.067 339 T CB 1.148 69.994 68.868 -0.037 0.000 0.996 339 T HN 0.461 nan 8.240 nan 0.000 0.513 340 V N 2.221 122.117 119.914 -0.031 0.000 2.397 340 V HA 0.255 4.375 4.120 0.000 0.000 0.262 340 V C 0.274 176.339 176.094 -0.048 0.000 1.047 340 V CA -0.694 61.586 62.300 -0.033 0.000 1.003 340 V CB -0.233 31.582 31.823 -0.013 0.000 1.037 340 V HN 0.870 nan 8.190 nan 0.000 0.480 341 D N 2.620 122.976 120.400 -0.073 0.000 2.338 341 D HA 0.051 4.691 4.640 0.000 0.000 0.239 341 D C 0.860 177.136 176.300 -0.041 0.000 1.095 341 D CA 0.859 54.818 54.000 -0.068 0.000 0.888 341 D CB 0.404 41.144 40.800 -0.101 0.000 0.899 341 D HN 0.892 nan 8.370 nan 0.000 0.525 342 D N -2.186 118.197 120.400 -0.028 0.000 1.641 342 D HA -0.122 4.518 4.640 0.000 0.000 0.373 342 D C 0.228 176.522 176.300 -0.009 0.000 1.373 342 D CA 0.672 54.663 54.000 -0.016 0.000 0.662 342 D CB 0.123 40.915 40.800 -0.013 0.000 3.191 342 D HN 0.106 nan 8.370 nan 0.000 0.201 343 T N -0.963 113.588 114.554 -0.005 0.000 2.631 343 T HA 0.442 4.792 4.350 0.000 0.000 0.261 343 T C -0.850 173.856 174.700 0.010 0.000 1.109 343 T CA 2.313 64.414 62.100 0.002 0.000 1.180 343 T CB 0.260 69.130 68.868 0.004 0.000 1.756 343 T HN 0.874 nan 8.240 nan 0.000 0.443 354 I N 1.222 121.790 120.570 -0.002 0.000 2.378 354 I HA 0.668 4.838 4.170 0.000 0.000 0.291 354 I C 0.639 176.622 176.117 -0.224 0.000 0.992 354 I CA -0.967 60.310 61.300 -0.038 0.000 1.154 354 I CB 1.192 39.258 38.000 0.110 0.000 1.315 354 I HN 0.114 nan 8.210 nan 0.000 0.448 355 N N 3.650 122.157 118.700 -0.323 0.000 2.060 355 N HA 0.172 4.912 4.740 0.000 0.000 0.216 355 N C 0.775 175.673 175.510 -1.020 0.000 1.047 355 N CA 0.550 53.324 53.050 -0.460 0.000 1.062 355 N CB -0.276 38.056 38.487 -0.257 0.000 1.341 355 N HN 0.774 nan 8.380 nan 0.000 0.550 356 T N -1.375 112.798 114.554 -0.635 0.000 3.608 356 T HA 0.263 4.613 4.350 0.000 0.000 0.293 356 T C 0.489 175.128 174.700 -0.102 0.000 0.933 356 T CA 0.239 62.035 62.100 -0.505 0.000 1.081 356 T CB -0.385 68.345 68.868 -0.230 0.000 1.166 356 T HN 0.368 nan 8.240 nan 0.000 0.500 357 A N 2.164 124.927 122.820 -0.095 0.000 2.416 357 A HA 0.375 4.695 4.320 0.000 0.000 0.252 357 A C 0.117 177.684 177.584 -0.028 0.000 1.353 357 A CA 0.264 52.282 52.037 -0.032 0.000 0.996 357 A CB -0.160 18.820 19.000 -0.032 0.000 0.961 357 A HN 0.293 nan 8.150 nan 0.000 0.523 358 E N -0.629 119.555 120.200 -0.027 0.000 2.277 358 E HA 0.431 4.781 4.350 0.000 0.000 0.266 358 E C 0.073 176.693 176.600 0.033 0.000 0.901 358 E CA -0.299 56.092 56.400 -0.017 0.000 0.782 358 E CB 1.886 31.555 29.700 -0.051 0.000 1.228 358 E HN 0.213 nan 8.360 nan 0.000 0.424 359 S N 0.798 116.514 115.700 0.027 0.000 3.997 359 S HA 0.838 5.308 4.470 0.000 0.000 0.204 359 S C -0.701 173.933 174.600 0.057 0.000 1.001 359 S CA 0.511 58.748 58.200 0.061 0.000 1.662 359 S CB 0.603 63.856 63.200 0.089 0.000 0.765 359 S HN 0.704 nan 8.310 nan 0.000 0.681 360 A N -0.760 122.117 122.820 0.096 0.000 2.574 360 A HA 0.530 4.850 4.320 0.000 0.000 0.298 360 A C -2.376 175.409 177.584 0.335 0.000 0.987 360 A CA -0.601 51.499 52.037 0.105 0.000 0.678 360 A CB -0.009 19.039 19.000 0.080 0.000 1.296 360 A HN 0.573 nan 8.150 nan 0.000 0.420 361 Y N 0.241 120.543 120.300 0.003 0.000 2.341 361 Y HA 0.701 5.251 4.550 0.000 0.000 0.338 361 Y C -0.052 175.845 175.900 -0.005 0.000 0.965 361 Y CA -1.416 56.683 58.100 -0.002 0.000 1.108 361 Y CB 1.864 40.325 38.460 0.001 0.000 1.180 361 Y HN 0.680 nan 8.280 nan 0.000 0.458 362 I N 4.192 124.823 120.570 0.100 0.000 2.418 362 I HA 0.369 4.539 4.170 0.000 0.000 0.287 362 I C -0.803 175.315 176.117 0.001 0.000 1.008 362 I CA -0.371 60.952 61.300 0.038 0.000 1.104 362 I CB 0.796 38.798 38.000 0.003 0.000 1.264 362 I HN 0.622 nan 8.210 nan 0.000 0.438 363 N N 9.048 127.754 118.700 0.010 0.000 2.546 363 N HA 0.495 5.235 4.740 0.000 0.000 0.238 363 N C -2.752 172.747 175.510 -0.017 0.000 0.984 363 N CA -1.540 51.507 53.050 -0.006 0.000 0.935 363 N CB 1.347 39.841 38.487 0.012 0.000 1.122 363 N HN 0.309 nan 8.380 nan 0.000 0.510 364 P HA 0.334 nan 4.420 nan 0.000 0.298 364 P C -1.841 175.423 177.300 -0.060 0.000 1.334 364 P CA -0.778 62.281 63.100 -0.068 0.000 0.942 364 P CB 1.583 33.208 31.700 -0.125 0.000 1.162 365 N N 3.564 122.233 118.700 -0.052 0.000 2.321 365 N HA 0.595 5.335 4.740 0.000 0.000 0.299 365 N C -0.169 175.311 175.510 -0.050 0.000 1.048 365 N CA -0.764 52.263 53.050 -0.038 0.000 0.836 365 N CB 2.128 40.609 38.487 -0.011 0.000 1.269 365 N HN 0.471 nan 8.380 nan 0.000 0.486 366 I N -1.950 118.587 120.570 -0.056 0.000 3.095 366 I HA 0.722 4.892 4.170 0.000 0.000 0.310 366 I C -1.153 174.930 176.117 -0.057 0.000 1.196 366 I CA -1.182 60.075 61.300 -0.071 0.000 0.985 366 I CB 3.009 40.927 38.000 -0.138 0.000 1.250 366 I HN 0.609 nan 8.210 nan 0.000 0.446 367 R N 2.596 123.068 120.500 -0.046 0.000 2.795 367 R HA 0.538 4.878 4.340 0.000 0.000 0.275 367 R C -2.051 174.256 176.300 0.011 0.000 0.981 367 R CA -0.666 55.446 56.100 0.019 0.000 0.917 367 R CB 1.482 31.814 30.300 0.054 0.000 1.202 367 R HN 0.648 nan 8.270 nan 0.000 0.469 368 Y N 0.665 121.058 120.300 0.155 0.000 2.326 368 Y HA 0.364 4.914 4.550 0.000 0.000 0.324 368 Y C -0.404 175.632 175.900 0.226 0.000 1.291 368 Y CA 0.091 58.319 58.100 0.213 0.000 1.348 368 Y CB 1.046 39.677 38.460 0.286 0.000 1.294 368 Y HN 0.545 nan 8.280 nan 0.000 0.525 369 Y N 1.208 121.638 120.300 0.217 0.000 2.479 369 Y HA 0.321 4.871 4.550 0.000 0.000 0.338 369 Y C -1.279 174.640 175.900 0.032 0.000 1.055 369 Y CA -1.175 56.997 58.100 0.119 0.000 1.023 369 Y CB 1.423 39.969 38.460 0.143 0.000 1.287 369 Y HN 0.622 nan 8.280 nan 0.000 0.447 370 N N 3.228 122.185 118.700 0.428 0.000 2.626 370 N HA 0.101 4.841 4.740 0.000 0.000 0.249 370 N C -0.383 175.277 175.510 0.250 0.000 1.021 370 N CA -0.059 53.100 53.050 0.182 0.000 0.886 370 N CB 1.532 40.020 38.487 0.003 0.000 1.149 370 N HN 0.754 nan 8.380 nan 0.000 0.517 371 T N 0.551 115.218 114.554 0.188 0.000 3.206 371 T HA 0.319 4.669 4.350 0.000 0.000 0.253 371 T C 0.773 175.465 174.700 -0.014 0.000 1.042 371 T CA -0.123 62.070 62.100 0.154 0.000 0.931 371 T CB -0.422 68.437 68.868 -0.014 0.000 1.029 371 T HN 0.422 nan 8.240 nan 0.000 0.564 372 G N 0.470 109.196 108.800 -0.122 0.000 2.508 372 G HA2 0.391 4.351 3.960 0.000 0.000 0.278 372 G HA3 0.391 4.351 3.960 0.000 0.000 0.278 372 G C 0.815 175.665 174.900 -0.083 0.000 1.389 372 G CA 0.237 45.197 45.100 -0.234 0.000 1.050 372 G HN 0.379 nan 8.290 nan 0.000 0.522 373 T N -3.242 111.283 114.554 -0.049 0.000 3.092 373 T HA 0.630 4.980 4.350 0.000 0.000 0.258 373 T C 0.417 175.173 174.700 0.094 0.000 1.031 373 T CA 0.516 62.657 62.100 0.068 0.000 0.925 373 T CB 0.248 69.208 68.868 0.153 0.000 1.036 373 T HN 0.959 nan 8.240 nan 0.000 0.544 374 A N 1.686 124.534 122.820 0.047 0.000 2.524 374 A HA 0.947 5.267 4.320 0.000 0.000 0.286 374 A C -3.175 174.438 177.584 0.048 0.000 1.203 374 A CA -1.959 50.168 52.037 0.151 0.000 0.736 374 A CB 1.308 20.534 19.000 0.377 0.000 1.322 374 A HN 0.143 nan 8.150 nan 0.000 0.424 375 P HA 0.580 nan 4.420 nan 0.000 0.301 375 P C -1.166 176.158 177.300 0.039 0.000 1.361 375 P CA -0.523 62.558 63.100 -0.031 0.000 0.994 375 P CB 2.091 33.705 31.700 -0.143 0.000 1.234 376 V N 3.263 123.065 119.914 -0.186 0.000 2.713 376 V HA 0.276 4.396 4.120 0.000 0.000 0.307 376 V C 0.251 176.214 176.094 -0.219 0.000 1.052 376 V CA 0.218 62.487 62.300 -0.052 0.000 0.967 376 V CB 1.153 32.878 31.823 -0.162 0.000 1.019 376 V HN 0.562 nan 8.190 nan 0.000 0.459 377 Y N 1.184 121.650 120.300 0.278 0.000 3.105 377 Y HA 0.181 4.731 4.550 0.000 0.000 0.216 377 Y C 1.880 177.845 175.900 0.109 0.000 0.943 377 Y CA 0.315 58.534 58.100 0.198 0.000 1.535 377 Y CB -0.260 38.332 38.460 0.220 0.000 1.475 377 Y HN 0.553 nan 8.280 nan 0.000 0.435 378 N N 0.563 119.455 118.700 0.320 0.000 2.132 378 N HA -0.054 4.686 4.740 0.000 0.000 0.188 378 N C 0.236 175.808 175.510 0.105 0.000 1.069 378 N CA 0.662 53.821 53.050 0.182 0.000 0.887 378 N CB -0.400 38.198 38.487 0.185 0.000 1.059 378 N HN -0.097 nan 8.380 nan 0.000 0.453 379 V N 1.011 121.007 119.914 0.138 0.000 3.083 379 V HA -0.080 4.040 4.120 0.000 0.000 0.303 379 V C -0.147 175.961 176.094 0.024 0.000 1.151 379 V CA 0.841 63.199 62.300 0.096 0.000 1.275 379 V CB 0.969 32.891 31.823 0.166 0.000 0.950 379 V HN 0.537 nan 8.190 nan 0.000 0.506 380 T N 4.917 119.474 114.554 0.006 0.000 2.991 380 T HA 0.351 4.701 4.350 0.000 0.000 0.347 380 T C -2.422 172.330 174.700 0.086 0.000 1.122 380 T CA -1.162 60.913 62.100 -0.042 0.000 1.062 380 T CB 1.133 69.936 68.868 -0.108 0.000 1.043 380 T HN 0.608 nan 8.240 nan 0.000 0.491 381 P HA -0.047 nan 4.420 nan 0.000 0.272 381 P C -0.325 177.125 177.300 0.251 0.000 1.210 381 P CA 0.142 63.403 63.100 0.269 0.000 0.789 381 P CB 0.451 32.315 31.700 0.274 0.000 0.849 382 T N 1.676 116.388 114.554 0.262 0.000 2.770 382 T HA 0.329 4.679 4.350 0.000 0.000 0.283 382 T C -0.216 174.583 174.700 0.165 0.000 0.988 382 T CA -0.162 62.046 62.100 0.179 0.000 0.957 382 T CB 0.195 69.129 68.868 0.110 0.000 0.930 382 T HN 0.292 nan 8.240 nan 0.000 0.443 383 T N 3.295 117.918 114.554 0.116 0.000 2.922 383 T HA 0.455 4.805 4.350 0.000 0.000 0.285 383 T C 0.107 174.832 174.700 0.042 0.000 1.005 383 T CA -0.607 61.534 62.100 0.068 0.000 1.061 383 T CB 0.940 69.819 68.868 0.019 0.000 1.007 383 T HN 0.495 nan 8.240 nan 0.000 0.502 384 T N 3.062 117.633 114.554 0.028 0.000 2.977 384 T HA 0.439 4.789 4.350 0.000 0.000 0.346 384 T C 0.160 174.857 174.700 -0.006 0.000 1.140 384 T CA -0.592 61.517 62.100 0.014 0.000 1.040 384 T CB -0.355 68.527 68.868 0.023 0.000 1.046 384 T HN 0.343 nan 8.240 nan 0.000 0.494 385 I N 3.122 123.678 120.570 -0.024 0.000 2.496 385 I HA 0.453 4.623 4.170 0.000 0.000 0.285 385 I C 0.160 176.256 176.117 -0.035 0.000 1.080 385 I CA -0.251 61.021 61.300 -0.047 0.000 1.404 385 I CB 0.411 38.364 38.000 -0.079 0.000 1.403 385 I HN 0.309 nan 8.210 nan 0.000 0.539 386 V N 5.246 125.140 119.914 -0.032 0.000 3.178 386 V HA 0.541 4.661 4.120 0.000 0.000 0.302 386 V C -0.858 175.228 176.094 -0.015 0.000 1.262 386 V CA -0.748 61.540 62.300 -0.019 0.000 1.030 386 V CB 2.272 34.092 31.823 -0.005 0.000 1.074 386 V HN 0.359 nan 8.190 nan 0.000 0.438 387 I N 1.806 122.370 120.570 -0.010 0.000 2.436 387 I HA 0.591 4.761 4.170 0.000 0.000 0.289 387 I C 0.657 176.776 176.117 0.003 0.000 1.010 387 I CA 0.015 61.315 61.300 -0.001 0.000 1.098 387 I CB 0.959 38.954 38.000 -0.008 0.000 1.266 387 I HN 0.850 nan 8.210 nan 0.000 0.434 388 D N 3.552 123.958 120.400 0.010 0.000 4.520 388 D HA -0.265 4.375 4.640 0.000 0.000 0.212 388 D C 1.144 177.449 176.300 0.007 0.000 0.773 388 D CA 1.846 55.851 54.000 0.008 0.000 1.822 388 D CB -0.119 40.681 40.800 0.001 0.000 1.073 388 D HN 0.538 nan 8.370 nan 0.000 0.411 389 K N 0.056 120.458 120.400 0.003 0.000 2.618 389 K HA 0.136 4.456 4.320 0.000 0.000 0.205 389 K C -0.466 176.135 176.600 0.001 0.000 1.445 389 K CA 0.114 56.403 56.287 0.003 0.000 1.034 389 K CB 0.667 33.170 32.500 0.004 0.000 1.209 389 K HN 0.361 nan 8.250 nan 0.000 0.627 390 Q N 1.689 121.489 119.800 -0.001 0.000 2.389 390 Q HA 0.242 4.582 4.340 0.000 0.000 0.244 390 Q C -0.184 175.813 176.000 -0.005 0.000 1.056 390 Q CA -0.051 55.751 55.803 -0.002 0.000 0.908 390 Q CB 1.048 29.784 28.738 -0.003 0.000 1.273 390 Q HN -0.058 nan 8.270 nan 0.000 0.471 391 S N 0.656 116.354 115.700 -0.004 0.000 2.589 391 S HA 0.037 4.507 4.470 0.000 0.000 0.256 391 S C 1.096 175.689 174.600 -0.011 0.000 1.383 391 S CA 0.287 58.483 58.200 -0.007 0.000 0.983 391 S CB 0.798 63.996 63.200 -0.003 0.000 0.908 391 S HN 0.650 nan 8.310 nan 0.000 0.572 392 V N -2.718 117.185 119.914 -0.017 0.000 3.273 392 V HA 0.782 4.902 4.120 0.000 0.000 0.208 392 V C 0.014 176.093 176.094 -0.025 0.000 1.464 392 V CA 0.578 62.865 62.300 -0.021 0.000 1.270 392 V CB -0.463 31.341 31.823 -0.032 0.000 1.161 392 V HN 0.999 nan 8.190 nan 0.000 0.512 393 A N -0.301 122.501 122.820 -0.029 0.000 2.599 393 A HA 0.844 5.164 4.320 0.000 0.000 0.290 393 A C -0.691 176.879 177.584 -0.022 0.000 1.101 393 A CA 0.071 52.090 52.037 -0.029 0.000 0.674 393 A CB 1.555 20.529 19.000 -0.042 0.000 1.277 393 A HN 0.373 nan 8.150 nan 0.000 0.419 394 T N 0.939 115.485 114.554 -0.014 0.000 2.881 394 T HA 0.510 4.860 4.350 0.000 0.000 0.290 394 T C -0.793 173.911 174.700 0.007 0.000 1.000 394 T CA -0.063 62.037 62.100 0.000 0.000 0.978 394 T CB 0.811 69.684 68.868 0.009 0.000 0.997 394 T HN 0.443 nan 8.240 nan 0.000 0.443 395 I N 3.181 123.763 120.570 0.020 0.000 2.224 395 I HA 0.229 4.399 4.170 0.000 0.000 0.293 395 I C 0.573 176.738 176.117 0.081 0.000 1.155 395 I CA -0.305 61.020 61.300 0.042 0.000 1.297 395 I CB -0.171 37.848 38.000 0.032 0.000 1.487 395 I HN 0.263 nan 8.210 nan 0.000 0.564 396 K N 3.993 124.428 120.400 0.059 0.000 2.402 396 K HA 0.275 4.595 4.320 0.000 0.000 0.285 396 K C 0.770 177.422 176.600 0.087 0.000 1.054 396 K CA -0.187 56.133 56.287 0.055 0.000 1.001 396 K CB 0.566 33.078 32.500 0.021 0.000 0.946 396 K HN 0.692 nan 8.250 nan 0.000 0.473 397 G N 2.422 111.283 108.800 0.101 0.000 2.403 397 G HA2 0.016 3.976 3.960 0.000 0.000 0.259 397 G HA3 0.016 3.976 3.960 0.000 0.000 0.259 397 G C -0.446 174.483 174.900 0.048 0.000 1.244 397 G CA -0.483 44.681 45.100 0.107 0.000 0.849 397 G HN 0.388 nan 8.290 nan 0.000 0.532 398 Q N 1.391 121.220 119.800 0.049 0.000 2.344 398 Q HA 0.143 4.483 4.340 0.000 0.000 0.253 398 Q C 0.510 176.516 176.000 0.009 0.000 1.050 398 Q CA 0.146 55.968 55.803 0.031 0.000 0.912 398 Q CB 0.537 29.303 28.738 0.047 0.000 1.258 398 Q HN 0.678 nan 8.270 nan 0.000 0.443 399 E N 0.595 120.800 120.200 0.007 0.000 2.373 399 E HA 0.239 4.589 4.350 0.000 0.000 0.263 399 E C 0.271 176.881 176.600 0.016 0.000 1.073 399 E CA -0.216 56.190 56.400 0.011 0.000 0.894 399 E CB 0.598 30.308 29.700 0.017 0.000 1.008 399 E HN 0.577 nan 8.360 nan 0.000 0.420 400 S N -0.896 114.818 115.700 0.024 0.000 3.084 400 S HA -0.198 4.272 4.470 0.000 0.000 0.277 400 S C -0.552 174.061 174.600 0.022 0.000 1.295 400 S CA 1.197 59.413 58.200 0.026 0.000 1.170 400 S CB -1.561 61.652 63.200 0.022 0.000 1.412 400 S HN 0.487 nan 8.310 nan 0.000 0.669 401 L N -0.807 120.426 121.223 0.015 0.000 2.580 401 L HA 0.923 5.263 4.340 0.000 0.000 0.266 401 L C -0.824 176.055 176.870 0.016 0.000 0.955 401 L CA -0.839 54.014 54.840 0.022 0.000 0.886 401 L CB 1.480 43.558 42.059 0.032 0.000 1.263 401 L HN 0.300 nan 8.230 nan 0.000 0.406 402 I N -0.312 120.268 120.570 0.017 0.000 2.680 402 I HA 0.761 4.931 4.170 0.000 0.000 0.291 402 I C 0.652 176.808 176.117 0.064 0.000 1.244 402 I CA -0.538 60.775 61.300 0.020 0.000 1.042 402 I CB 2.298 40.194 38.000 -0.174 0.000 1.277 402 I HN 0.602 nan 8.210 nan 0.000 0.423 403 G N 3.636 112.540 108.800 0.172 0.000 2.459 403 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 403 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 403 G C 0.037 174.936 174.900 -0.002 0.000 1.183 403 G CA 1.500 46.652 45.100 0.085 0.000 0.776 403 G HN 0.765 nan 8.290 nan 0.000 0.552 404 D N -2.145 118.259 120.400 0.007 0.000 2.859 404 D HA 0.336 4.976 4.640 0.000 0.000 0.223 404 D C -0.051 176.178 176.300 -0.119 0.000 1.218 404 D CA -0.939 52.942 54.000 -0.198 0.000 0.850 404 D CB 0.759 41.443 40.800 -0.193 0.000 1.656 404 D HN 0.268 nan 8.370 nan 0.000 0.484 405 Y N 0.416 120.697 120.300 -0.032 0.000 2.844 405 Y HA 0.097 4.647 4.550 0.000 0.000 0.350 405 Y C 0.531 176.324 175.900 -0.178 0.000 1.277 405 Y CA -0.828 57.172 58.100 -0.167 0.000 1.478 405 Y CB 0.269 38.566 38.460 -0.272 0.000 1.346 405 Y HN 0.208 nan 8.280 nan 0.000 0.660 406 L N 4.104 125.310 121.223 -0.029 0.000 2.422 406 L HA 0.185 4.525 4.340 0.000 0.000 0.256 406 L C -0.310 176.506 176.870 -0.090 0.000 1.202 406 L CA -0.313 54.493 54.840 -0.056 0.000 1.119 406 L CB -1.186 40.787 42.059 -0.143 0.000 1.383 406 L HN 0.655 nan 8.230 nan 0.000 0.411 407 N N 3.428 122.102 118.700 -0.043 0.000 2.232 407 N HA -0.059 4.681 4.740 0.000 0.000 0.251 407 N C -2.401 173.048 175.510 -0.102 0.000 1.242 407 N CA -1.246 51.716 53.050 -0.147 0.000 0.837 407 N CB -0.232 38.213 38.487 -0.069 0.000 1.079 407 N HN 0.267 nan 8.380 nan 0.000 0.461 408 P HA 0.013 nan 4.420 nan 0.000 0.260 408 P C 0.864 178.144 177.300 -0.034 0.000 1.207 408 P CA 0.829 63.894 63.100 -0.057 0.000 0.780 408 P CB 0.194 31.872 31.700 -0.036 0.000 0.789 409 G N 2.539 111.329 108.800 -0.018 0.000 2.136 409 G HA2 -0.123 3.837 3.960 0.000 0.000 0.242 409 G HA3 -0.123 3.837 3.960 0.000 0.000 0.242 409 G C 0.476 175.298 174.900 -0.129 0.000 0.989 409 G CA -0.299 44.777 45.100 -0.039 0.000 0.682 409 G HN 0.832 nan 8.290 nan 0.000 0.522 410 G N -1.038 107.704 108.800 -0.097 0.000 2.509 410 G HA2 0.896 4.856 3.960 0.000 0.000 0.328 410 G HA3 0.896 4.856 3.960 0.000 0.000 0.328 410 G C 0.059 174.917 174.900 -0.070 0.000 1.194 410 G CA 0.501 45.556 45.100 -0.075 0.000 0.967 410 G HN 1.303 nan 8.290 nan 0.000 0.488 411 T N -2.717 111.829 114.554 -0.014 0.000 2.932 411 T HA 0.615 4.965 4.350 0.000 0.000 0.289 411 T C -1.313 173.499 174.700 0.187 0.000 1.039 411 T CA -0.756 61.381 62.100 0.061 0.000 1.024 411 T CB 1.888 70.757 68.868 0.002 0.000 1.090 411 T HN 0.685 nan 8.240 nan 0.000 0.496 412 Y N 2.733 123.103 120.300 0.116 0.000 2.349 412 Y HA 0.514 5.064 4.550 0.000 0.000 0.324 412 Y C -2.942 173.069 175.900 0.185 0.000 1.005 412 Y CA -2.379 55.783 58.100 0.103 0.000 1.240 412 Y CB 1.733 40.199 38.460 0.009 0.000 1.117 412 Y HN 0.552 nan 8.280 nan 0.000 0.463 413 P HA 0.196 nan 4.420 nan 0.000 0.286 413 P C -0.451 176.862 177.300 0.022 0.000 1.293 413 P CA -0.263 62.768 63.100 -0.116 0.000 0.770 413 P CB 1.424 33.035 31.700 -0.149 0.000 1.206 414 I N -0.363 120.225 120.570 0.030 0.000 2.834 414 I HA 0.137 4.307 4.170 0.000 0.000 0.305 414 I C 1.817 177.936 176.117 0.004 0.000 1.008 414 I CA -0.321 60.995 61.300 0.026 0.000 1.273 414 I CB 0.579 38.600 38.000 0.034 0.000 1.432 414 I HN 0.224 nan 8.210 nan 0.000 0.557 415 I N 3.391 123.958 120.570 -0.004 0.000 2.800 415 I HA -0.151 4.019 4.170 0.000 0.000 0.266 415 I C 1.825 177.939 176.117 -0.005 0.000 1.249 415 I CA 1.486 62.781 61.300 -0.009 0.000 1.458 415 I CB -0.229 37.762 38.000 -0.016 0.000 1.093 415 I HN 0.785 nan 8.210 nan 0.000 0.466 416 G N -0.123 108.676 108.800 -0.001 0.000 2.920 416 G HA2 0.057 4.017 3.960 0.000 0.000 0.208 416 G HA3 0.057 4.017 3.960 0.000 0.000 0.208 416 G C 0.353 175.250 174.900 -0.004 0.000 1.159 416 G CA 0.054 45.154 45.100 -0.001 0.000 0.784 416 G HN 0.423 nan 8.290 nan 0.000 0.535 417 E N -0.942 119.253 120.200 -0.009 0.000 2.433 417 E HA 0.386 4.736 4.350 0.000 0.000 0.264 417 E C -2.970 173.619 176.600 -0.019 0.000 0.960 417 E CA -1.910 54.481 56.400 -0.016 0.000 0.866 417 E CB 1.219 30.904 29.700 -0.024 0.000 1.615 417 E HN -0.127 nan 8.360 nan 0.000 0.442 418 P HA 0.268 nan 4.420 nan 0.000 0.292 418 P C -2.429 174.849 177.300 -0.036 0.000 1.283 418 P CA -1.213 61.872 63.100 -0.023 0.000 0.835 418 P CB 0.319 32.007 31.700 -0.020 0.000 1.017 419 P HA 0.121 nan 4.420 nan 0.000 0.278 419 P C -0.639 176.635 177.300 -0.042 0.000 1.270 419 P CA 0.378 63.460 63.100 -0.029 0.000 0.800 419 P CB 0.335 32.029 31.700 -0.009 0.000 1.142 420 M N -0.568 119.009 119.600 -0.038 0.000 2.053 420 M HA 0.381 4.861 4.480 0.000 0.000 0.297 420 M C -0.377 175.913 176.300 -0.018 0.000 0.921 420 M CA -1.293 53.988 55.300 -0.032 0.000 0.918 420 M CB 0.790 33.369 32.600 -0.036 0.000 1.499 420 M HN 0.354 nan 8.290 nan 0.000 0.422 421 A N 4.004 126.814 122.820 -0.017 0.000 2.450 421 A HA 0.428 4.748 4.320 0.000 0.000 0.255 421 A C 1.304 178.877 177.584 -0.018 0.000 1.096 421 A CA -0.322 51.703 52.037 -0.020 0.000 0.778 421 A CB 0.287 19.278 19.000 -0.015 0.000 1.031 421 A HN 1.000 nan 8.150 nan 0.000 0.494 422 L N 1.693 122.898 121.223 -0.030 0.000 2.043 422 L HA -0.217 4.123 4.340 0.000 0.000 0.212 422 L C 0.933 177.788 176.870 -0.024 0.000 1.075 422 L CA 1.705 56.530 54.840 -0.026 0.000 0.752 422 L CB -0.415 41.615 42.059 -0.048 0.000 0.891 422 L HN 0.808 nan 8.230 nan 0.000 0.432 423 N N -0.513 118.169 118.700 -0.031 0.000 2.761 423 N HA 0.128 4.868 4.740 0.000 0.000 0.317 423 N C -0.230 175.268 175.510 -0.021 0.000 1.546 423 N CA -0.358 52.672 53.050 -0.033 0.000 1.015 423 N CB 0.607 39.064 38.487 -0.049 0.000 1.343 423 N HN 0.170 nan 8.380 nan 0.000 0.504 424 T N -0.010 114.536 114.554 -0.014 0.000 2.663 424 T HA 0.004 4.354 4.350 0.000 0.000 0.325 424 T C 0.939 175.635 174.700 -0.007 0.000 1.059 424 T CA 0.002 62.097 62.100 -0.009 0.000 1.039 424 T CB 0.793 69.656 68.868 -0.007 0.000 0.996 424 T HN 0.069 nan 8.240 nan 0.000 0.539 433 I N 3.337 123.835 120.570 -0.121 0.000 2.354 433 I HA 0.406 4.576 4.170 0.000 0.000 0.286 433 I C -2.274 173.824 176.117 -0.031 0.000 1.007 433 I CA -1.459 59.801 61.300 -0.066 0.000 1.167 433 I CB 1.669 39.636 38.000 -0.055 0.000 1.320 433 I HN 0.251 nan 8.210 nan 0.000 0.458 434 P HA 0.683 nan 4.420 nan 0.000 0.283 434 P C -0.961 176.363 177.300 0.040 0.000 1.278 434 P CA -0.575 62.553 63.100 0.047 0.000 0.834 434 P CB 2.103 33.831 31.700 0.047 0.000 1.150 435 I N -2.649 117.956 120.570 0.059 0.000 2.800 435 I HA 0.447 4.617 4.170 0.000 0.000 0.294 435 I C -1.323 174.829 176.117 0.058 0.000 1.538 435 I CA -1.195 60.131 61.300 0.043 0.000 1.010 435 I CB 1.889 39.907 38.000 0.030 0.000 1.381 435 I HN 0.242 nan 8.210 nan 0.000 0.462 436 N N 2.292 121.023 118.700 0.052 0.000 2.477 436 N HA 0.272 5.012 4.740 0.000 0.000 0.284 436 N C 0.450 176.023 175.510 0.105 0.000 1.182 436 N CA -0.789 52.309 53.050 0.079 0.000 0.949 436 N CB 0.646 39.174 38.487 0.067 0.000 1.204 436 N HN 0.760 nan 8.380 nan 0.000 0.526 437 Y N 0.847 121.149 120.300 0.004 0.000 2.228 437 Y HA -0.243 4.307 4.550 0.000 0.000 0.285 437 Y C 0.981 176.882 175.900 0.002 0.000 1.178 437 Y CA 1.951 60.052 58.100 0.001 0.000 1.202 437 Y CB -0.523 37.937 38.460 -0.000 0.000 0.974 437 Y HN 0.629 nan 8.280 nan 0.000 0.527 438 N N -0.314 118.357 118.700 -0.048 0.000 2.270 438 N HA -0.118 4.622 4.740 0.000 0.000 0.181 438 N C 1.682 177.125 175.510 -0.112 0.000 1.016 438 N CA 1.492 54.466 53.050 -0.127 0.000 0.870 438 N CB -0.234 38.234 38.487 -0.032 0.000 0.979 438 N HN 0.537 nan 8.380 nan 0.000 0.431 439 Q N -0.563 119.203 119.800 -0.056 0.000 2.163 439 Q HA 0.099 4.439 4.340 0.000 0.000 0.198 439 Q C 1.495 177.462 176.000 -0.054 0.000 0.954 439 Q CA 0.334 56.112 55.803 -0.042 0.000 0.851 439 Q CB 0.038 28.769 28.738 -0.011 0.000 0.928 439 Q HN 0.180 nan 8.270 nan 0.000 0.459 440 L N 1.395 122.588 121.223 -0.051 0.000 2.191 440 L HA -0.143 4.197 4.340 0.000 0.000 0.212 440 L C 1.917 178.730 176.870 -0.095 0.000 1.103 440 L CA 1.649 56.465 54.840 -0.039 0.000 0.769 440 L CB -0.150 41.931 42.059 0.036 0.000 0.908 440 L HN -0.000 nan 8.230 nan 0.000 0.438 441 K N -1.443 118.840 120.400 -0.195 0.000 2.404 441 K HA 0.096 4.416 4.320 0.000 0.000 0.194 441 K C 1.104 177.628 176.600 -0.127 0.000 1.023 441 K CA 0.821 56.980 56.287 -0.213 0.000 1.094 441 K CB 0.332 32.594 32.500 -0.397 0.000 0.841 441 K HN 0.383 nan 8.250 nan 0.000 0.523 442 S N 0.088 115.731 115.700 -0.095 0.000 2.526 442 S HA 0.201 4.671 4.470 0.000 0.000 0.220 442 S C 1.587 176.166 174.600 -0.035 0.000 1.017 442 S CA -0.316 57.849 58.200 -0.059 0.000 0.930 442 S CB 0.155 63.324 63.200 -0.051 0.000 0.856 442 S HN 0.192 nan 8.310 nan 0.000 0.497 443 I N 1.842 122.390 120.570 -0.037 0.000 3.226 443 I HA 0.030 4.200 4.170 0.000 0.000 0.277 443 I C 1.041 177.145 176.117 -0.022 0.000 1.243 443 I CA 0.756 62.042 61.300 -0.023 0.000 1.459 443 I CB -0.059 37.922 38.000 -0.031 0.000 1.093 443 I HN 0.127 nan 8.210 nan 0.000 0.453 444 D N 0.236 120.617 120.400 -0.032 0.000 2.423 444 D HA 0.003 4.643 4.640 0.000 0.000 0.212 444 D C 1.524 177.820 176.300 -0.007 0.000 1.060 444 D CA 0.274 54.259 54.000 -0.025 0.000 0.872 444 D CB -0.112 40.671 40.800 -0.029 0.000 1.012 444 D HN 0.178 nan 8.370 nan 0.000 0.503 445 N N 1.275 119.966 118.700 -0.015 0.000 2.007 445 N HA -0.129 4.611 4.740 0.000 0.000 0.197 445 N C 1.757 177.268 175.510 0.001 0.000 1.050 445 N CA 2.010 55.054 53.050 -0.010 0.000 0.856 445 N CB -0.536 37.940 38.487 -0.020 0.000 1.050 445 N HN 0.273 nan 8.380 nan 0.000 0.423 446 G N -2.116 106.687 108.800 0.004 0.000 2.728 446 G HA2 0.464 4.424 3.960 0.000 0.000 0.223 446 G HA3 0.464 4.424 3.960 0.000 0.000 0.223 446 G C -0.054 174.860 174.900 0.022 0.000 1.379 446 G CA 0.411 45.518 45.100 0.011 0.000 0.870 446 G HN 0.642 nan 8.290 nan 0.000 0.591 447 G N -1.469 107.353 108.800 0.036 0.000 2.897 447 G HA2 0.457 4.417 3.960 0.000 0.000 0.392 447 G HA3 0.457 4.417 3.960 0.000 0.000 0.392 447 G C -0.788 174.175 174.900 0.105 0.000 1.263 447 G CA 0.029 45.171 45.100 0.070 0.000 1.185 447 G HN 0.880 nan 8.290 nan 0.000 0.573 448 T N 0.054 114.703 114.554 0.158 0.000 3.559 448 T HA 0.563 4.913 4.350 0.000 0.000 0.391 448 T C -0.434 174.366 174.700 0.167 0.000 1.522 448 T CA 0.113 62.333 62.100 0.201 0.000 1.159 448 T CB 1.615 70.547 68.868 0.107 0.000 1.384 448 T HN 1.983 nan 8.240 nan 0.000 0.475 449 V N 1.739 121.772 119.914 0.198 0.000 2.516 449 V HA 0.560 4.680 4.120 0.000 0.000 0.271 449 V C 0.046 176.140 176.094 0.000 0.000 0.992 449 V CA -1.070 61.228 62.300 -0.003 0.000 0.857 449 V CB 1.005 32.701 31.823 -0.213 0.000 1.047 449 V HN 0.914 nan 8.190 nan 0.000 0.455 450 M N 4.387 124.005 119.600 0.031 0.000 2.252 450 M HA 0.414 4.894 4.480 0.000 0.000 0.348 450 M C -0.673 175.630 176.300 0.005 0.000 1.334 450 M CA 0.458 55.783 55.300 0.041 0.000 1.071 450 M CB 0.673 33.294 32.600 0.036 0.000 1.763 450 M HN 0.550 nan 8.290 nan 0.000 0.452 451 L N 2.716 123.956 121.223 0.028 0.000 2.433 451 L HA 0.225 4.565 4.340 0.000 0.000 0.256 451 L C 0.138 177.021 176.870 0.021 0.000 1.063 451 L CA -0.033 54.811 54.840 0.007 0.000 0.922 451 L CB 1.456 43.513 42.059 -0.003 0.000 1.238 451 L HN 0.766 nan 8.230 nan 0.000 0.466 452 S N 1.002 116.711 115.700 0.014 0.000 2.955 452 S HA 0.196 4.666 4.470 0.000 0.000 0.294 452 S C 0.369 174.985 174.600 0.026 0.000 1.198 452 S CA -0.426 57.782 58.200 0.012 0.000 1.008 452 S CB -0.124 63.080 63.200 0.005 0.000 1.279 452 S HN 0.484 nan 8.310 nan 0.000 0.508 453 T N 4.363 118.942 114.554 0.041 0.000 2.792 453 T HA 0.035 4.385 4.350 0.000 0.000 0.286 453 T C 1.409 176.182 174.700 0.122 0.000 0.970 453 T CA 0.106 62.273 62.100 0.112 0.000 1.187 453 T CB 0.231 69.186 68.868 0.145 0.000 0.915 453 T HN 0.824 nan 8.240 nan 0.000 0.529 454 S N 4.427 120.198 115.700 0.118 0.000 2.299 454 S HA -0.051 4.419 4.470 0.000 0.000 0.237 454 S C 0.345 174.861 174.600 -0.141 0.000 1.437 454 S CA 0.246 58.459 58.200 0.022 0.000 2.272 454 S CB 0.022 63.320 63.200 0.163 0.000 0.360 454 S HN 0.768 nan 8.310 nan 0.000 0.351 455 Q N -0.174 119.490 119.800 -0.227 0.000 3.660 455 Q HA 0.455 4.795 4.340 0.000 0.000 0.194 455 Q C -2.136 173.581 176.000 -0.470 0.000 0.872 455 Q CA 0.149 55.747 55.803 -0.342 0.000 0.756 455 Q CB 0.897 29.302 28.738 -0.554 0.000 1.443 455 Q HN 0.556 nan 8.270 nan 0.000 0.460 456 F N 0.627 120.682 119.950 0.176 0.000 2.585 456 F HA 0.471 4.998 4.527 0.000 0.000 0.319 456 F C 0.020 175.900 175.800 0.133 0.000 1.165 456 F CA -0.625 57.458 58.000 0.138 0.000 0.949 456 F CB 2.313 41.376 39.000 0.105 0.000 1.218 456 F HN 0.076 nan 8.300 nan 0.000 0.453 457 T N -0.399 114.345 114.554 0.317 0.000 2.912 457 T HA 0.724 5.074 4.350 0.000 0.000 0.299 457 T C 0.228 175.143 174.700 0.359 0.000 1.052 457 T CA -0.814 61.419 62.100 0.222 0.000 0.996 457 T CB 1.770 70.645 68.868 0.011 0.000 1.070 457 T HN 0.676 nan 8.240 nan 0.000 0.465 458 G N 1.581 110.591 108.800 0.350 0.000 2.803 458 G HA2 0.325 4.285 3.960 0.000 0.000 0.177 458 G HA3 0.325 4.285 3.960 0.000 0.000 0.177 458 G C -0.078 175.158 174.900 0.559 0.000 1.629 458 G CA -0.948 44.379 45.100 0.378 0.000 1.077 458 G HN 0.902 nan 8.290 nan 0.000 0.556 459 N N -0.627 118.330 118.700 0.429 0.000 2.495 459 N HA 0.510 5.250 4.740 0.000 0.000 0.280 459 N C -0.519 175.202 175.510 0.353 0.000 1.168 459 N CA -0.445 52.779 53.050 0.290 0.000 0.978 459 N CB 1.458 39.995 38.487 0.083 0.000 1.191 459 N HN 0.492 nan 8.380 nan 0.000 0.497 460 F N -1.001 118.809 119.950 -0.233 0.000 2.780 460 F HA 0.854 5.381 4.527 0.000 0.000 0.394 460 F C -0.905 174.744 175.800 -0.253 0.000 1.244 460 F CA -1.352 56.499 58.000 -0.248 0.000 1.133 460 F CB 0.472 38.715 39.000 -1.263 0.000 1.528 460 F HN 0.324 nan 8.300 nan 0.000 0.496 461 A N 1.215 123.979 122.820 -0.095 0.000 2.256 461 A HA 0.575 4.895 4.320 0.000 0.000 0.317 461 A C -1.034 176.471 177.584 -0.131 0.000 1.318 461 A CA -0.815 51.101 52.037 -0.203 0.000 0.894 461 A CB -0.057 18.987 19.000 0.074 0.000 1.165 461 A HN 0.651 nan 8.150 nan 0.000 0.525 462 K N 2.059 122.236 120.400 -0.373 0.000 2.235 462 K HA 0.271 4.591 4.320 0.000 0.000 0.266 462 K C -1.260 175.364 176.600 0.039 0.000 0.980 462 K CA -0.572 55.639 56.287 -0.127 0.000 0.849 462 K CB 1.768 34.077 32.500 -0.318 0.000 1.098 462 K HN 0.654 nan 8.250 nan 0.000 0.445 463 Y N 3.051 123.386 120.300 0.059 0.000 2.650 463 Y HA -0.099 4.451 4.550 0.000 0.000 0.331 463 Y C 0.411 176.291 175.900 -0.033 0.000 1.165 463 Y CA 0.275 58.387 58.100 0.021 0.000 1.473 463 Y CB 0.226 38.731 38.460 0.075 0.000 1.224 463 Y HN 0.549 nan 8.280 nan 0.000 0.533 464 N N 3.326 121.779 118.700 -0.412 0.000 2.408 464 N HA -0.019 4.721 4.740 0.000 0.000 0.257 464 N C 0.862 176.158 175.510 -0.356 0.000 1.064 464 N CA 0.439 53.301 53.050 -0.314 0.000 0.952 464 N CB 1.074 39.385 38.487 -0.294 0.000 1.093 464 N HN 0.865 nan 8.380 nan 0.000 0.490 465 S N 3.645 119.251 115.700 -0.156 0.000 2.382 465 S HA -0.110 4.360 4.470 0.000 0.000 0.228 465 S C 1.283 175.804 174.600 -0.131 0.000 1.027 465 S CA 0.758 58.902 58.200 -0.094 0.000 0.991 465 S CB 0.013 63.193 63.200 -0.035 0.000 0.823 465 S HN 0.582 nan 8.310 nan 0.000 0.469 466 N N 2.010 120.623 118.700 -0.145 0.000 2.092 466 N HA 0.032 4.772 4.740 0.000 0.000 0.189 466 N C 1.929 177.347 175.510 -0.154 0.000 1.040 466 N CA 1.562 54.529 53.050 -0.138 0.000 0.845 466 N CB -0.913 37.501 38.487 -0.122 0.000 1.017 466 N HN 0.610 nan 8.380 nan 0.000 0.426 467 G N 0.085 108.773 108.800 -0.186 0.000 2.744 467 G HA2 -0.067 3.893 3.960 0.000 0.000 0.211 467 G HA3 -0.067 3.893 3.960 0.000 0.000 0.211 467 G C -0.080 174.651 174.900 -0.281 0.000 1.146 467 G CA -0.121 44.865 45.100 -0.189 0.000 0.787 467 G HN 0.221 nan 8.290 nan 0.000 0.534 468 N N -1.288 117.159 118.700 -0.421 0.000 2.753 468 N HA -0.128 4.612 4.740 0.000 0.000 0.252 468 N C -0.891 174.097 175.510 -0.870 0.000 1.071 468 N CA 0.493 53.106 53.050 -0.727 0.000 0.690 468 N CB -1.515 36.718 38.487 -0.424 0.000 0.906 468 N HN 0.373 nan 8.380 nan 0.000 0.552 469 L N -0.107 120.670 121.223 -0.743 0.000 2.406 469 L HA 0.421 4.761 4.340 0.000 0.000 0.272 469 L C -0.204 176.460 176.870 -0.342 0.000 0.980 469 L CA -0.736 53.809 54.840 -0.493 0.000 0.831 469 L CB 2.116 44.018 42.059 -0.261 0.000 1.253 469 L HN -0.007 nan 8.230 nan 0.000 0.406 470 V N 3.999 123.846 119.914 -0.112 0.000 2.393 470 V HA 0.140 4.260 4.120 0.000 0.000 0.257 470 V C 0.629 176.698 176.094 -0.041 0.000 1.040 470 V CA 0.535 62.870 62.300 0.058 0.000 1.097 470 V CB 0.313 32.314 31.823 0.296 0.000 1.101 470 V HN 0.832 nan 8.190 nan 0.000 0.479 471 T N 3.166 117.638 114.554 -0.137 0.000 2.950 471 T HA 0.220 4.570 4.350 0.000 0.000 0.288 471 T C -0.208 174.316 174.700 -0.293 0.000 1.035 471 T CA -0.804 61.184 62.100 -0.185 0.000 1.028 471 T CB 1.502 70.273 68.868 -0.161 0.000 1.109 471 T HN 0.700 nan 8.240 nan 0.000 0.514 472 D N 1.568 121.792 120.400 -0.293 0.000 2.349 472 D HA 0.185 4.825 4.640 0.000 0.000 0.266 472 D C 0.982 177.104 176.300 -0.296 0.000 1.293 472 D CA 0.106 53.906 54.000 -0.333 0.000 0.926 472 D CB 0.487 41.159 40.800 -0.213 0.000 1.090 472 D HN 0.662 nan 8.370 nan 0.000 0.502 473 G N 3.523 112.055 108.800 -0.447 0.000 2.679 473 G HA2 -0.109 3.851 3.960 0.000 0.000 0.158 473 G HA3 -0.109 3.851 3.960 0.000 0.000 0.158 473 G C 0.442 175.221 174.900 -0.201 0.000 1.702 473 G CA -0.147 44.724 45.100 -0.381 0.000 1.041 473 G HN 0.575 nan 8.290 nan 0.000 0.507 474 N N 1.005 119.629 118.700 -0.127 0.000 2.752 474 N HA 0.216 4.956 4.740 0.000 0.000 0.260 474 N C -0.568 174.992 175.510 0.085 0.000 1.562 474 N CA -0.215 52.828 53.050 -0.011 0.000 0.788 474 N CB 0.027 38.510 38.487 -0.006 0.000 1.192 474 N HN 0.591 nan 8.380 nan 0.000 0.503 475 N N -0.294 118.489 118.700 0.138 0.000 5.702 475 N HA -0.186 4.554 4.740 0.000 0.000 0.387 475 N C -0.282 175.505 175.510 0.463 0.000 1.421 475 N CA 0.166 53.382 53.050 0.276 0.000 2.374 475 N CB -0.324 38.297 38.487 0.223 0.000 0.610 475 N HN 0.355 nan 8.380 nan 0.000 0.619 476 W N 0.769 122.317 121.300 0.414 0.000 3.103 476 W HA 0.252 4.912 4.660 0.000 0.000 0.258 476 W C 2.143 178.895 176.519 0.390 0.000 1.001 476 W CA 1.315 58.950 57.345 0.483 0.000 1.940 476 W CB -1.003 28.651 29.460 0.324 0.000 1.116 476 W HN 0.852 nan 8.180 nan 0.000 0.600 477 G N 1.964 111.093 108.800 0.548 0.000 3.376 477 G HA2 -0.380 3.580 3.960 0.000 0.000 0.310 477 G HA3 -0.380 3.580 3.960 0.000 0.000 0.310 477 G C -1.078 173.950 174.900 0.213 0.000 1.137 477 G CA 1.869 47.160 45.100 0.317 0.000 1.061 477 G HN 0.147 nan 8.290 nan 0.000 1.152 478 P HA -0.002 nan 4.420 nan 0.000 0.247 478 P C 0.410 177.636 177.300 -0.125 0.000 1.215 478 P CA 0.936 64.006 63.100 -0.049 0.000 0.752 478 P CB -0.320 31.294 31.700 -0.143 0.000 0.927 479 Y N -1.938 118.448 120.300 0.143 0.000 2.522 479 Y HA 0.089 4.639 4.550 0.000 0.000 0.277 479 Y C 2.078 178.057 175.900 0.132 0.000 1.104 479 Y CA -0.024 58.149 58.100 0.121 0.000 1.260 479 Y CB -0.296 38.255 38.460 0.152 0.000 1.151 479 Y HN -0.201 nan 8.280 nan 0.000 0.539 480 L N -0.383 121.032 121.223 0.320 0.000 2.042 480 L HA -0.169 4.171 4.340 0.000 0.000 0.210 480 L C 2.599 179.534 176.870 0.109 0.000 1.076 480 L CA 1.513 56.487 54.840 0.224 0.000 0.749 480 L CB -1.193 40.980 42.059 0.189 0.000 0.893 480 L HN 0.285 nan 8.230 nan 0.000 0.432 481 G N 0.216 109.061 108.800 0.074 0.000 2.838 481 G HA2 -0.432 3.528 3.960 0.000 0.000 0.215 481 G HA3 -0.432 3.528 3.960 0.000 0.000 0.215 481 G C 1.646 176.558 174.900 0.020 0.000 1.327 481 G CA 2.245 47.361 45.100 0.027 0.000 0.802 481 G HN 0.440 nan 8.290 nan 0.000 0.658 482 T N -0.119 114.450 114.554 0.024 0.000 2.760 482 T HA -0.168 4.182 4.350 0.000 0.000 0.269 482 T C 2.327 177.028 174.700 0.002 0.000 1.047 482 T CA 1.611 63.721 62.100 0.016 0.000 1.139 482 T CB -0.371 68.514 68.868 0.028 0.000 0.855 482 T HN 0.302 nan 8.240 nan 0.000 0.471 483 I N 1.153 121.721 120.570 -0.003 0.000 2.039 483 I HA -0.229 3.941 4.170 0.000 0.000 0.233 483 I C 2.989 179.059 176.117 -0.079 0.000 1.040 483 I CA 1.995 63.249 61.300 -0.076 0.000 1.308 483 I CB -0.322 37.585 38.000 -0.155 0.000 1.035 483 I HN 0.244 nan 8.210 nan 0.000 0.392 484 K N 0.502 120.870 120.400 -0.054 0.000 2.059 484 K HA -0.263 4.057 4.320 0.000 0.000 0.212 484 K C 2.180 178.770 176.600 -0.017 0.000 1.050 484 K CA 2.139 58.409 56.287 -0.029 0.000 0.927 484 K CB -0.605 31.892 32.500 -0.004 0.000 0.714 484 K HN 0.473 nan 8.250 nan 0.000 0.447 485 S N 0.472 116.165 115.700 -0.011 0.000 2.440 485 S HA -0.143 4.327 4.470 0.000 0.000 0.238 485 S C 1.757 176.356 174.600 -0.001 0.000 1.010 485 S CA 1.958 60.156 58.200 -0.004 0.000 0.972 485 S CB -0.327 62.871 63.200 -0.003 0.000 0.774 485 S HN 0.486 nan 8.310 nan 0.000 0.501 486 T N -1.304 113.244 114.554 -0.009 0.000 3.111 486 T HA 0.331 4.681 4.350 0.000 0.000 0.284 486 T C 0.214 174.905 174.700 -0.015 0.000 0.983 486 T CA 0.223 62.321 62.100 -0.004 0.000 0.900 486 T CB 0.277 69.146 68.868 0.001 0.000 1.132 486 T HN 0.470 nan 8.240 nan 0.000 0.531 487 T N 0.298 114.833 114.554 -0.032 0.000 2.893 487 T HA 0.848 5.198 4.350 0.000 0.000 0.291 487 T C -0.414 174.275 174.700 -0.018 0.000 1.028 487 T CA -0.757 61.316 62.100 -0.045 0.000 0.995 487 T CB 1.835 70.633 68.868 -0.117 0.000 1.051 487 T HN 0.395 nan 8.240 nan 0.000 0.470 488 A N 1.640 124.460 122.820 0.000 0.000 2.312 488 A HA 0.810 5.130 4.320 0.000 0.000 0.328 488 A C 0.608 178.218 177.584 0.043 0.000 1.158 488 A CA -0.718 51.336 52.037 0.028 0.000 0.821 488 A CB 1.074 20.097 19.000 0.038 0.000 1.170 488 A HN 1.070 nan 8.150 nan 0.000 0.490 489 S N 0.523 116.263 115.700 0.067 0.000 2.617 489 S HA 0.598 5.068 4.470 0.000 0.000 0.259 489 S C -0.594 174.074 174.600 0.114 0.000 1.301 489 S CA 0.015 58.275 58.200 0.099 0.000 0.984 489 S CB 0.503 63.762 63.200 0.098 0.000 0.954 489 S HN 1.576 nan 8.310 nan 0.000 0.572 490 L N 2.402 123.722 121.223 0.163 0.000 4.078 490 L HA 0.305 4.645 4.340 0.000 0.000 0.259 490 L C -0.753 176.376 176.870 0.432 0.000 1.029 490 L CA 0.238 55.237 54.840 0.266 0.000 1.313 490 L CB 0.674 42.845 42.059 0.187 0.000 2.018 490 L HN 0.907 nan 8.230 nan 0.000 0.667 491 T N 4.064 118.806 114.554 0.313 0.000 2.949 491 T HA 0.923 5.273 4.350 0.000 0.000 0.287 491 T C -0.785 173.845 174.700 -0.117 0.000 1.034 491 T CA -0.410 61.795 62.100 0.175 0.000 1.018 491 T CB 2.352 71.250 68.868 0.050 0.000 1.135 491 T HN 0.495 nan 8.240 nan 0.000 0.532 492 L N 0.247 121.316 121.223 -0.257 0.000 2.579 492 L HA 0.834 5.174 4.340 0.000 0.000 0.242 492 L C -0.896 175.818 176.870 -0.259 0.000 1.115 492 L CA -0.175 54.377 54.840 -0.480 0.000 1.066 492 L CB 1.294 42.728 42.059 -1.041 0.000 1.588 492 L HN 0.808 nan 8.230 nan 0.000 0.391 493 S N -0.792 114.749 115.700 -0.266 0.000 4.380 493 S HA 0.154 4.624 4.470 0.000 0.000 0.063 493 S C 0.273 174.781 174.600 -0.153 0.000 0.860 493 S CA 0.085 58.196 58.200 -0.148 0.000 0.858 493 S CB -1.279 61.850 63.200 -0.118 0.000 0.720 493 S HN 0.468 nan 8.310 nan 0.000 0.769 494 L N 0.661 121.755 121.223 -0.216 0.000 2.062 494 L HA 0.229 4.569 4.340 0.000 0.000 0.202 494 L C -0.300 176.570 176.870 -0.000 0.000 1.079 494 L CA 0.799 55.515 54.840 -0.206 0.000 0.755 494 L CB -1.392 40.276 42.059 -0.651 0.000 0.913 494 L HN 0.318 nan 8.230 nan 0.000 0.445 495 P HA -0.180 nan 4.420 nan 0.000 0.211 495 P C 0.247 177.561 177.300 0.024 0.000 1.181 495 P CA 1.949 65.101 63.100 0.086 0.000 0.929 495 P CB 0.036 31.791 31.700 0.091 0.000 0.789 496 D N -5.492 114.918 120.400 0.016 0.000 2.107 496 D HA 0.063 4.703 4.640 0.000 0.000 0.458 496 D C 0.728 177.035 176.300 0.011 0.000 0.958 496 D CA 0.117 54.119 54.000 0.003 0.000 0.966 496 D CB 0.666 41.463 40.800 -0.004 0.000 1.526 496 D HN 0.247 nan 8.370 nan 0.000 0.505 497 Q N 0.140 119.961 119.800 0.036 0.000 3.078 497 Q HA 0.479 4.819 4.340 0.000 0.000 0.348 497 Q C -1.035 175.020 176.000 0.091 0.000 0.861 497 Q CA -0.671 55.184 55.803 0.086 0.000 0.822 497 Q CB 1.731 30.564 28.738 0.160 0.000 1.395 497 Q HN -0.151 nan 8.270 nan 0.000 0.497 498 T N 1.009 115.660 114.554 0.162 0.000 2.882 498 T HA 0.435 4.785 4.350 0.000 0.000 0.287 498 T C -0.719 174.056 174.700 0.126 0.000 0.992 498 T CA -0.074 62.063 62.100 0.063 0.000 1.076 498 T CB 0.941 69.778 68.868 -0.051 0.000 0.961 498 T HN 0.308 nan 8.240 nan 0.000 0.490 499 T N 3.901 118.502 114.554 0.078 0.000 2.985 499 T HA 0.278 4.628 4.350 0.000 0.000 0.315 499 T C -0.501 174.319 174.700 0.200 0.000 1.001 499 T CA -0.603 61.587 62.100 0.151 0.000 1.016 499 T CB 0.944 69.931 68.868 0.198 0.000 0.993 499 T HN 0.503 nan 8.240 nan 0.000 0.454 500 Q N 1.980 121.858 119.800 0.129 0.000 2.243 500 Q HA 0.745 5.085 4.340 0.000 0.000 0.252 500 Q C -0.758 175.340 176.000 0.162 0.000 0.909 500 Q CA -0.689 55.203 55.803 0.148 0.000 0.922 500 Q CB 2.176 30.943 28.738 0.049 0.000 1.215 500 Q HN 0.334 nan 8.270 nan 0.000 0.427 501 V N 0.788 120.824 119.914 0.205 0.000 3.049 501 V HA 0.735 4.855 4.120 0.000 0.000 0.309 501 V C -1.284 174.918 176.094 0.180 0.000 1.148 501 V CA -0.731 61.672 62.300 0.172 0.000 0.990 501 V CB 2.269 34.079 31.823 -0.022 0.000 1.039 501 V HN 0.858 nan 8.190 nan 0.000 0.430 502 A N 3.116 126.057 122.820 0.202 0.000 2.337 502 A HA 0.896 5.216 4.320 0.000 0.000 0.329 502 A C -1.114 176.450 177.584 -0.034 0.000 1.146 502 A CA -0.525 51.538 52.037 0.044 0.000 0.800 502 A CB 1.615 20.502 19.000 -0.188 0.000 1.220 502 A HN 0.804 nan 8.150 nan 0.000 0.472 503 V N 2.680 122.574 119.914 -0.033 0.000 2.444 503 V HA 0.332 4.452 4.120 0.000 0.000 0.294 503 V C 0.489 176.568 176.094 -0.024 0.000 1.022 503 V CA -0.795 61.485 62.300 -0.033 0.000 0.850 503 V CB 1.202 33.011 31.823 -0.022 0.000 0.992 503 V HN 0.804 nan 8.190 nan 0.000 0.426 504 V N 4.503 124.401 119.914 -0.026 0.000 2.928 504 V HA 0.541 4.661 4.120 0.000 0.000 0.307 504 V C 0.489 176.589 176.094 0.010 0.000 1.105 504 V CA 1.084 63.377 62.300 -0.012 0.000 1.223 504 V CB 1.266 33.088 31.823 -0.003 0.000 0.930 504 V HN 1.515 nan 8.190 nan 0.000 0.499 505 A N 6.965 129.796 122.820 0.019 0.000 2.372 505 A HA 0.564 4.885 4.320 0.000 0.000 0.309 505 A C -2.839 174.767 177.584 0.038 0.000 1.013 505 A CA -0.732 51.325 52.037 0.034 0.000 0.978 505 A CB 0.740 19.762 19.000 0.037 0.000 1.174 505 A HN 0.640 nan 8.150 nan 0.000 0.357 506 P HA 0.034 nan 4.420 nan 0.000 0.281 506 P C -0.370 176.962 177.300 0.054 0.000 1.274 506 P CA -0.159 62.967 63.100 0.044 0.000 0.794 506 P CB 0.607 32.336 31.700 0.049 0.000 1.201 507 N N -1.475 117.254 118.700 0.049 0.000 2.370 507 N HA 0.142 4.882 4.740 0.000 0.000 0.303 507 N C 0.627 176.191 175.510 0.091 0.000 1.103 507 N CA -0.519 52.571 53.050 0.067 0.000 0.848 507 N CB 0.938 39.444 38.487 0.031 0.000 1.235 507 N HN 0.201 nan 8.380 nan 0.000 0.496 508 F N 2.692 122.649 119.950 0.012 0.000 2.060 508 F HA 0.045 4.572 4.527 0.000 0.000 0.295 508 F C 1.212 177.016 175.800 0.007 0.000 1.120 508 F CA 1.074 59.080 58.000 0.010 0.000 1.205 508 F CB -0.578 38.428 39.000 0.010 0.000 0.986 508 F HN 0.320 nan 8.300 nan 0.000 0.470 514 K N 1.004 121.439 120.400 0.059 0.000 2.334 514 K HA 0.137 4.457 4.320 0.000 0.000 0.195 514 K C 0.986 177.682 176.600 0.159 0.000 1.045 514 K CA 0.549 56.925 56.287 0.148 0.000 1.004 514 K CB 0.198 32.796 32.500 0.163 0.000 0.837 514 K HN -0.030 nan 8.250 nan 0.000 0.510 515 T N 2.351 116.967 114.554 0.103 0.000 2.667 515 T HA 0.196 4.546 4.350 0.000 0.000 0.305 515 T C -2.230 172.524 174.700 0.091 0.000 1.022 515 T CA -0.906 61.249 62.100 0.091 0.000 0.995 515 T CB 0.300 69.207 68.868 0.066 0.000 1.026 515 T HN -0.035 nan 8.240 nan 0.000 0.527 516 P HA 0.534 nan 4.420 nan 0.000 0.291 516 P C -0.989 176.349 177.300 0.064 0.000 1.304 516 P CA -1.053 62.093 63.100 0.076 0.000 0.929 516 P CB 1.070 32.818 31.700 0.079 0.000 1.317 517 R N 0.742 121.279 120.500 0.060 0.000 2.308 517 R HA 0.592 4.932 4.340 0.000 0.000 0.305 517 R C -0.769 175.561 176.300 0.049 0.000 1.053 517 R CA -0.547 55.585 56.100 0.053 0.000 0.957 517 R CB 0.087 30.416 30.300 0.048 0.000 1.022 517 R HN 0.432 nan 8.270 nan 0.000 0.461 518 L N 2.428 123.679 121.223 0.047 0.000 2.333 518 L HA 0.636 4.976 4.340 0.000 0.000 0.263 518 L C -0.876 176.021 176.870 0.045 0.000 1.014 518 L CA -0.266 54.602 54.840 0.046 0.000 0.820 518 L CB 2.548 44.633 42.059 0.044 0.000 1.352 518 L HN 0.757 nan 8.230 nan 0.000 0.421 519 T N 0.463 115.046 114.554 0.049 0.000 2.907 519 T HA 0.298 4.648 4.350 0.000 0.000 0.290 519 T C 0.551 175.291 174.700 0.066 0.000 1.066 519 T CA -0.385 61.745 62.100 0.050 0.000 1.012 519 T CB 1.306 70.198 68.868 0.042 0.000 1.184 519 T HN 0.717 nan 8.240 nan 0.000 0.522 520 L N 0.200 121.471 121.223 0.080 0.000 2.127 520 L HA 0.005 4.345 4.340 0.000 0.000 0.211 520 L C 2.226 179.150 176.870 0.090 0.000 1.089 520 L CA 1.974 56.873 54.840 0.098 0.000 0.757 520 L CB -0.719 41.426 42.059 0.143 0.000 0.899 520 L HN 0.913 nan 8.230 nan 0.000 0.434 521 E N -0.454 119.797 120.200 0.085 0.000 2.004 521 E HA -0.258 4.092 4.350 0.000 0.000 0.193 521 E C 2.022 178.712 176.600 0.149 0.000 0.985 521 E CA 1.354 57.819 56.400 0.110 0.000 0.832 521 E CB -0.356 29.405 29.700 0.102 0.000 0.787 521 E HN 0.716 nan 8.360 nan 0.000 0.466 522 Q N 0.008 119.878 119.800 0.116 0.000 2.325 522 Q HA -0.205 4.135 4.340 0.000 0.000 0.211 522 Q C 1.956 178.011 176.000 0.091 0.000 0.988 522 Q CA 1.261 57.127 55.803 0.104 0.000 0.887 522 Q CB -0.251 28.532 28.738 0.075 0.000 0.915 522 Q HN 0.324 nan 8.270 nan 0.000 0.440 523 A N 0.465 123.335 122.820 0.083 0.000 1.970 523 A HA -0.025 4.295 4.320 0.000 0.000 0.216 523 A C 1.689 179.301 177.584 0.047 0.000 1.170 523 A CA 0.580 52.645 52.037 0.047 0.000 0.645 523 A CB 0.035 19.062 19.000 0.045 0.000 0.816 523 A HN 0.255 nan 8.150 nan 0.000 0.447 524 L N -0.461 120.850 121.223 0.146 0.000 2.645 524 L HA 0.212 4.552 4.340 0.000 0.000 0.234 524 L C 1.319 178.424 176.870 0.392 0.000 1.165 524 L CA 0.661 55.666 54.840 0.275 0.000 0.944 524 L CB 0.708 42.948 42.059 0.302 0.000 1.149 524 L HN 0.167 nan 8.230 nan 0.000 0.446 525 V N -1.033 119.017 119.914 0.227 0.000 3.612 525 V HA 0.052 4.172 4.120 0.000 0.000 0.268 525 V C 1.424 177.569 176.094 0.084 0.000 1.365 525 V CA 0.493 62.896 62.300 0.172 0.000 1.044 525 V CB 0.121 32.041 31.823 0.163 0.000 0.820 525 V HN 0.518 nan 8.190 nan 0.000 0.444 526 K N -0.510 119.916 120.400 0.043 0.000 2.477 526 K HA 0.464 4.784 4.320 0.000 0.000 0.208 526 K C 1.268 177.822 176.600 -0.078 0.000 1.117 526 K CA 0.723 57.016 56.287 0.009 0.000 1.039 526 K CB 1.101 33.615 32.500 0.023 0.000 0.937 526 K HN 0.203 nan 8.250 nan 0.000 0.570 527 A N 0.794 123.491 122.820 -0.205 0.000 2.014 527 A HA 0.278 4.598 4.320 0.000 0.000 0.210 527 A C 0.671 177.822 177.584 -0.722 0.000 1.188 527 A CA 0.407 52.104 52.037 -0.566 0.000 0.731 527 A CB -0.062 18.400 19.000 -0.898 0.000 0.858 527 A HN 0.219 nan 8.150 nan 0.000 0.464 528 F N -0.498 119.529 119.950 0.127 0.000 2.859 528 F HA 0.362 4.889 4.527 0.000 0.000 0.324 528 F C -0.007 175.915 175.800 0.202 0.000 1.158 528 F CA -0.839 57.248 58.000 0.145 0.000 1.147 528 F CB -0.005 39.053 39.000 0.097 0.000 1.137 528 F HN 0.029 nan 8.300 nan 0.000 0.516 529 R N 1.265 121.899 120.500 0.223 0.000 2.555 529 R HA -0.149 4.191 4.340 0.000 0.000 0.307 529 R C -1.698 174.670 176.300 0.112 0.000 1.019 529 R CA 0.222 56.403 56.100 0.135 0.000 0.859 529 R CB -1.880 28.488 30.300 0.112 0.000 2.370 529 R HN 0.227 nan 8.270 nan 0.000 0.504 530 L N 1.468 122.678 121.223 -0.022 0.000 2.489 530 L HA 0.292 4.632 4.340 0.000 0.000 0.257 530 L C 0.616 177.220 176.870 -0.444 0.000 1.215 530 L CA -0.246 54.391 54.840 -0.338 0.000 0.915 530 L CB 1.192 42.902 42.059 -0.581 0.000 1.146 530 L HN 0.254 nan 8.230 nan 0.000 0.494 531 E N 1.469 121.519 120.200 -0.250 0.000 3.638 531 E HA 0.403 4.753 4.350 0.000 0.000 0.289 531 E C -0.342 176.337 176.600 0.131 0.000 1.464 531 E CA -0.455 55.916 56.400 -0.049 0.000 1.396 531 E CB 0.896 30.591 29.700 -0.008 0.000 1.303 531 E HN 0.262 nan 8.360 nan 0.000 0.785 532 K N 1.073 121.570 120.400 0.161 0.000 2.545 532 K HA 0.162 4.482 4.320 0.000 0.000 0.252 532 K C 0.418 176.986 176.600 -0.053 0.000 0.948 532 K CA -0.233 56.102 56.287 0.080 0.000 0.827 532 K CB 2.113 34.643 32.500 0.049 0.000 1.128 532 K HN 0.247 nan 8.250 nan 0.000 0.429 533 K N 2.194 122.367 120.400 -0.380 0.000 1.984 533 K HA -0.078 4.242 4.320 0.000 0.000 0.209 533 K C 0.258 176.731 176.600 -0.211 0.000 1.046 533 K CA 1.842 57.910 56.287 -0.365 0.000 0.934 533 K CB 0.151 32.246 32.500 -0.675 0.000 0.717 533 K HN 0.482 nan 8.250 nan 0.000 0.438 534 N N -1.028 117.544 118.700 -0.213 0.000 2.497 534 N HA 0.240 4.980 4.740 0.000 0.000 0.284 534 N C -0.749 174.716 175.510 -0.075 0.000 1.459 534 N CA 0.214 53.194 53.050 -0.117 0.000 0.899 534 N CB 1.827 40.249 38.487 -0.108 0.000 1.316 534 N HN 0.414 nan 8.380 nan 0.000 0.500 535 G N 0.976 109.742 108.800 -0.057 0.000 2.137 535 G HA2 -0.306 3.654 3.960 0.000 0.000 0.237 535 G HA3 -0.306 3.654 3.960 0.000 0.000 0.237 535 G C -0.275 174.636 174.900 0.019 0.000 1.002 535 G CA -0.132 44.965 45.100 -0.005 0.000 0.702 535 G HN 0.310 nan 8.290 nan 0.000 0.515 536 K N -0.058 120.330 120.400 -0.019 0.000 2.449 536 K HA 0.427 4.747 4.320 0.000 0.000 0.257 536 K C -0.196 176.483 176.600 0.132 0.000 0.989 536 K CA -1.032 55.275 56.287 0.034 0.000 0.916 536 K CB 1.301 33.776 32.500 -0.043 0.000 1.136 536 K HN 0.152 nan 8.250 nan 0.000 0.439 537 F N 5.505 125.524 119.950 0.115 0.000 2.593 537 F HA -0.062 4.465 4.527 0.000 0.000 0.393 537 F C -0.275 175.721 175.800 0.326 0.000 1.037 537 F CA 0.541 58.672 58.000 0.219 0.000 1.195 537 F CB 0.093 39.187 39.000 0.157 0.000 1.034 537 F HN 0.477 nan 8.300 nan 0.000 0.552 538 Y N 4.427 124.625 120.300 -0.170 0.000 2.615 538 Y HA 0.595 5.145 4.550 0.000 0.000 0.341 538 Y C -2.042 173.843 175.900 -0.025 0.000 1.089 538 Y CA -1.893 56.211 58.100 0.006 0.000 1.049 538 Y CB 1.220 39.690 38.460 0.016 0.000 1.296 538 Y HN 0.419 nan 8.280 nan 0.000 0.470 539 F N 3.588 123.461 119.950 -0.130 0.000 2.691 539 F HA 0.434 4.961 4.527 0.000 0.000 0.371 539 F C -0.550 175.262 175.800 0.021 0.000 1.159 539 F CA -0.837 57.085 58.000 -0.130 0.000 1.174 539 F CB -0.236 38.791 39.000 0.045 0.000 1.419 539 F HN 0.874 nan 8.300 nan 0.000 0.514 540 H N 2.503 121.184 119.070 -0.648 0.000 2.969 540 H HA -0.095 4.461 4.556 0.000 0.000 0.269 540 H C 1.344 176.597 175.328 -0.124 0.000 1.230 540 H CA 1.009 56.796 56.048 -0.435 0.000 1.123 540 H CB -1.155 28.313 29.762 -0.489 0.000 1.289 540 H HN 1.039 nan 8.280 nan 0.000 0.364 541 G N -1.284 107.590 108.800 0.124 0.000 2.345 541 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 541 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 541 G C 0.543 175.596 174.900 0.255 0.000 1.058 541 G CA -0.058 45.222 45.100 0.299 0.000 0.632 541 G HN 0.388 nan 8.290 nan 0.000 0.508 542 M N 2.402 122.131 119.600 0.215 0.000 2.336 542 M HA 0.148 4.628 4.480 0.000 0.000 0.371 542 M C 1.000 177.453 176.300 0.254 0.000 1.542 542 M CA 0.572 56.003 55.300 0.220 0.000 0.959 542 M CB 0.124 32.878 32.600 0.257 0.000 2.033 542 M HN 0.369 nan 8.290 nan 0.000 0.472 543 E N 1.411 121.729 120.200 0.197 0.000 2.521 543 E HA -0.142 4.208 4.350 0.000 0.000 0.265 543 E C 0.486 177.226 176.600 0.233 0.000 1.291 543 E CA 0.419 56.937 56.400 0.195 0.000 1.092 543 E CB 0.548 30.324 29.700 0.127 0.000 0.992 543 E HN 0.610 nan 8.360 nan 0.000 0.492 544 I N -0.536 120.165 120.570 0.217 0.000 4.439 544 I HA 0.036 4.206 4.170 0.000 0.000 0.331 544 I C -0.138 176.027 176.117 0.080 0.000 1.345 544 I CA 0.293 61.712 61.300 0.198 0.000 1.193 544 I CB 0.467 38.646 38.000 0.298 0.000 1.221 544 I HN 0.219 nan 8.210 nan 0.000 0.429 550 I N -0.953 119.625 120.570 0.012 0.000 2.569 550 I HA 0.438 4.608 4.170 0.000 0.000 0.290 550 I C -0.857 175.242 176.117 -0.030 0.000 1.088 550 I CA -0.571 60.717 61.300 -0.019 0.000 1.047 550 I CB 1.835 39.814 38.000 -0.036 0.000 1.237 550 I HN -0.146 nan 8.210 nan 0.000 0.421 551 Q N 4.144 123.931 119.800 -0.021 0.000 2.189 551 Q HA 0.641 4.981 4.340 0.000 0.000 0.193 551 Q C -0.600 175.386 176.000 -0.024 0.000 1.034 551 Q CA -0.577 55.213 55.803 -0.022 0.000 1.062 551 Q CB 1.962 30.713 28.738 0.022 0.000 1.118 551 Q HN 0.652 nan 8.270 nan 0.000 0.569 552 V N -0.484 119.392 119.914 -0.064 0.000 3.102 552 V HA 0.549 4.669 4.120 0.000 0.000 0.312 552 V C -1.006 175.036 176.094 -0.087 0.000 1.135 552 V CA -0.653 61.601 62.300 -0.076 0.000 1.022 552 V CB 1.963 33.672 31.823 -0.190 0.000 1.056 552 V HN 0.673 nan 8.190 nan 0.000 0.436 553 F N 1.515 121.400 119.950 -0.110 0.000 2.946 553 F HA 0.447 4.974 4.527 0.000 0.000 0.399 553 F C -0.142 175.615 175.800 -0.072 0.000 1.269 553 F CA -0.110 57.839 58.000 -0.085 0.000 1.165 553 F CB 0.607 39.567 39.000 -0.067 0.000 2.380 553 F HN 0.295 nan 8.300 nan 0.000 0.589 554 L N 1.071 122.295 121.223 0.000 0.000 2.553 554 L HA 0.269 4.609 4.340 0.000 0.000 0.185 554 L C 0.392 177.285 176.870 0.038 0.000 1.137 554 L CA -0.083 54.757 54.840 0.000 0.000 0.919 554 L CB 0.351 42.360 42.059 -0.083 0.000 1.560 554 L HN 0.341 nan 8.230 nan 0.000 0.515 555 D N -1.189 119.229 120.400 0.030 0.000 2.272 555 D HA 0.152 4.792 4.640 0.000 0.000 0.247 555 D C 0.554 176.868 176.300 0.024 0.000 0.990 555 D CA -0.740 53.283 54.000 0.038 0.000 0.931 555 D CB 1.546 42.372 40.800 0.043 0.000 1.195 555 D HN 0.359 nan 8.370 nan 0.000 0.477 556 R N 0.795 121.310 120.500 0.024 0.000 2.113 556 R HA -0.219 4.121 4.340 0.000 0.000 0.244 556 R C 1.458 177.770 176.300 0.021 0.000 1.142 556 R CA 1.555 57.665 56.100 0.017 0.000 0.953 556 R CB -0.229 30.081 30.300 0.018 0.000 0.860 556 R HN 0.503 nan 8.270 nan 0.000 0.438 557 N N -0.123 118.593 118.700 0.027 0.000 1.997 557 N HA -0.175 4.565 4.740 0.000 0.000 0.198 557 N C 1.775 177.308 175.510 0.037 0.000 1.070 557 N CA 2.647 55.715 53.050 0.029 0.000 0.864 557 N CB -0.884 37.623 38.487 0.034 0.000 1.066 557 N HN 0.422 nan 8.380 nan 0.000 0.425 558 T N -0.432 114.152 114.554 0.050 0.000 2.848 558 T HA -0.188 4.162 4.350 0.000 0.000 0.269 558 T C 1.604 176.371 174.700 0.111 0.000 1.081 558 T CA 1.553 63.703 62.100 0.083 0.000 1.125 558 T CB -0.483 68.440 68.868 0.091 0.000 0.848 558 T HN 0.201 nan 8.240 nan 0.000 0.503 559 N N 0.904 119.638 118.700 0.056 0.000 2.043 559 N HA -0.073 4.667 4.740 0.000 0.000 0.193 559 N C 1.727 177.289 175.510 0.086 0.000 1.037 559 N CA 1.392 54.467 53.050 0.042 0.000 0.851 559 N CB -0.599 37.886 38.487 -0.003 0.000 1.027 559 N HN 0.277 nan 8.380 nan 0.000 0.422 560 V N 0.876 120.822 119.914 0.053 0.000 2.548 560 V HA -0.118 4.002 4.120 0.000 0.000 0.249 560 V C 1.087 177.205 176.094 0.041 0.000 1.055 560 V CA 1.509 63.833 62.300 0.040 0.000 1.065 560 V CB -0.468 31.365 31.823 0.017 0.000 0.681 560 V HN 0.361 nan 8.190 nan 0.000 0.462 561 D N -0.862 119.566 120.400 0.046 0.000 2.310 561 D HA -0.132 4.508 4.640 0.000 0.000 0.212 561 D C 1.707 178.031 176.300 0.039 0.000 0.965 561 D CA 1.027 55.037 54.000 0.016 0.000 0.879 561 D CB -0.008 40.798 40.800 0.010 0.000 0.921 561 D HN 0.502 nan 8.370 nan 0.000 0.510 562 F N 1.182 121.109 119.950 -0.038 0.000 2.530 562 F HA 0.076 4.603 4.527 0.000 0.000 0.292 562 F C 2.104 177.882 175.800 -0.037 0.000 1.109 562 F CA 0.487 58.465 58.000 -0.036 0.000 1.450 562 F CB 0.425 39.405 39.000 -0.034 0.000 1.114 562 F HN -0.205 nan 8.300 nan 0.000 0.560 563 E N -0.069 120.203 120.200 0.121 0.000 2.208 563 E HA -0.153 4.197 4.350 0.000 0.000 0.193 563 E C 1.449 178.030 176.600 -0.031 0.000 0.988 563 E CA 0.971 57.402 56.400 0.050 0.000 0.828 563 E CB 0.001 29.728 29.700 0.045 0.000 0.763 563 E HN 0.414 nan 8.360 nan 0.000 0.478 564 N N 0.643 119.310 118.700 -0.054 0.000 2.182 564 N HA -0.104 4.636 4.740 0.000 0.000 0.186 564 N C 1.666 177.094 175.510 -0.138 0.000 1.036 564 N CA 0.751 53.751 53.050 -0.083 0.000 0.850 564 N CB -0.398 38.041 38.487 -0.081 0.000 1.010 564 N HN 0.102 nan 8.380 nan 0.000 0.432 565 Q N 0.530 120.210 119.800 -0.201 0.000 2.096 565 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 565 Q C 2.077 177.873 176.000 -0.339 0.000 0.982 565 Q CA 0.975 56.607 55.803 -0.285 0.000 0.850 565 Q CB -0.180 28.324 28.738 -0.390 0.000 0.901 565 Q HN 0.358 nan 8.270 nan 0.000 0.422 566 L N 0.469 121.439 121.223 -0.421 0.000 1.993 566 L HA -0.185 4.155 4.340 0.000 0.000 0.206 566 L C 2.405 179.184 176.870 -0.151 0.000 1.074 566 L CA 1.144 55.792 54.840 -0.320 0.000 0.746 566 L CB -0.245 41.675 42.059 -0.232 0.000 0.896 566 L HN 0.081 nan 8.230 nan 0.000 0.435 567 K N 0.658 120.997 120.400 -0.102 0.000 2.077 567 K HA -0.246 4.074 4.320 0.000 0.000 0.213 567 K C 1.786 178.346 176.600 -0.066 0.000 1.051 567 K CA 1.928 58.178 56.287 -0.062 0.000 0.929 567 K CB -0.879 31.593 32.500 -0.047 0.000 0.715 567 K HN 0.454 nan 8.250 nan 0.000 0.451 568 N N -0.116 118.534 118.700 -0.083 0.000 2.272 568 N HA -0.095 4.645 4.740 0.000 0.000 0.185 568 N C 1.017 176.486 175.510 -0.068 0.000 1.014 568 N CA 1.356 54.363 53.050 -0.072 0.000 0.870 568 N CB -0.052 38.385 38.487 -0.082 0.000 0.975 568 N HN 0.376 nan 8.380 nan 0.000 0.433 569 T N -1.465 113.038 114.554 -0.084 0.000 2.511 569 T HA 0.743 5.093 4.350 0.000 0.000 0.209 569 T C -0.725 173.940 174.700 -0.059 0.000 0.805 569 T CA -0.353 61.704 62.100 -0.071 0.000 1.241 569 T CB 1.041 69.859 68.868 -0.084 0.000 1.785 569 T HN 0.035 nan 8.240 nan 0.000 0.492 570 A N 0.885 123.673 122.820 -0.054 0.000 2.599 570 A HA 0.597 4.917 4.320 0.000 0.000 0.300 570 A C 0.396 177.970 177.584 -0.016 0.000 1.151 570 A CA -0.041 51.978 52.037 -0.031 0.000 0.883 570 A CB -0.329 18.659 19.000 -0.020 0.000 1.480 570 A HN 0.782 nan 8.150 nan 0.000 0.401 571 N N 1.789 120.487 118.700 -0.003 0.000 1.435 571 N HA -0.423 4.317 4.740 0.000 0.000 0.141 571 N C 1.392 176.913 175.510 0.017 0.000 0.311 571 N CA 2.945 56.013 53.050 0.029 0.000 1.186 571 N CB -0.592 37.922 38.487 0.045 0.000 1.415 571 N HN 0.730 nan 8.380 nan 0.000 0.421 572 K N 0.164 120.573 120.400 0.015 0.000 2.285 572 K HA -0.292 4.028 4.320 0.000 0.000 0.214 572 K C 1.467 178.075 176.600 0.013 0.000 1.015 572 K CA 2.667 58.962 56.287 0.014 0.000 0.930 572 K CB -0.957 31.549 32.500 0.009 0.000 0.887 572 K HN 0.733 nan 8.250 nan 0.000 0.486 573 D N -0.192 120.210 120.400 0.003 0.000 2.104 573 D HA -0.152 4.488 4.640 0.000 0.000 0.194 573 D C 1.308 177.614 176.300 0.010 0.000 0.994 573 D CA 1.379 55.380 54.000 0.001 0.000 0.830 573 D CB -0.177 40.614 40.800 -0.014 0.000 0.959 573 D HN 0.337 nan 8.370 nan 0.000 0.452 574 I N -1.388 119.187 120.570 0.008 0.000 4.048 574 I HA -0.358 3.812 4.170 0.000 0.000 0.269 574 I C 0.141 176.271 176.117 0.022 0.000 1.179 574 I CA 0.615 61.929 61.300 0.023 0.000 1.565 574 I CB -0.371 37.644 38.000 0.026 0.000 1.894 574 I HN 0.126 nan 8.210 nan 0.000 0.403 575 M N -0.262 119.341 119.600 0.006 0.000 2.589 575 M HA 0.229 4.709 4.480 0.000 0.000 0.344 575 M C 0.727 177.022 176.300 -0.009 0.000 1.168 575 M CA 0.070 55.375 55.300 0.009 0.000 0.956 575 M CB 0.265 32.873 32.600 0.013 0.000 1.370 575 M HN 0.144 nan 8.290 nan 0.000 0.518 576 N N -0.671 118.009 118.700 -0.033 0.000 2.118 576 N HA 0.131 4.871 4.740 0.000 0.000 0.226 576 N C -0.137 175.325 175.510 -0.081 0.000 1.305 576 N CA 0.090 53.107 53.050 -0.056 0.000 0.890 576 N CB 0.781 39.222 38.487 -0.078 0.000 1.118 576 N HN 0.342 nan 8.380 nan 0.000 0.511 577 C N 1.825 121.087 119.300 -0.064 0.000 3.025 577 C HA 0.460 4.920 4.460 0.000 0.000 0.547 577 C C 1.163 176.162 174.990 0.014 0.000 1.058 577 C CA -1.572 57.415 59.018 -0.053 0.000 1.164 577 C CB -2.660 25.107 27.740 0.045 0.000 1.405 577 C HN 0.079 nan 8.230 nan 0.000 0.610 578 I N 1.588 122.155 120.570 -0.006 0.000 2.993 578 I HA 0.161 4.331 4.170 0.000 0.000 0.286 578 I C 0.554 176.696 176.117 0.040 0.000 1.215 578 I CA 0.615 61.926 61.300 0.019 0.000 1.393 578 I CB 0.305 38.310 38.000 0.008 0.000 1.371 578 I HN 0.460 nan 8.210 nan 0.000 0.602 579 I N 4.454 125.054 120.570 0.050 0.000 2.689 579 I HA 0.352 4.522 4.170 0.000 0.000 0.299 579 I C -0.299 175.853 176.117 0.058 0.000 1.059 579 I CA -0.896 60.440 61.300 0.060 0.000 1.055 579 I CB 1.953 39.991 38.000 0.064 0.000 1.243 579 I HN 0.544 nan 8.210 nan 0.000 0.425 580 K N 3.613 124.051 120.400 0.063 0.000 2.316 580 K HA 0.587 4.907 4.320 0.000 0.000 0.234 580 K C -0.619 176.018 176.600 0.062 0.000 1.054 580 K CA -0.861 55.470 56.287 0.072 0.000 0.879 580 K CB 1.367 33.923 32.500 0.094 0.000 1.252 580 K HN 0.403 nan 8.250 nan 0.000 0.471 581 R N 1.594 122.131 120.500 0.061 0.000 2.694 581 R HA 0.075 4.415 4.340 0.000 0.000 0.268 581 R C -0.178 176.149 176.300 0.046 0.000 1.061 581 R CA 0.013 56.139 56.100 0.044 0.000 1.133 581 R CB -0.023 30.299 30.300 0.037 0.000 1.020 581 R HN 0.648 nan 8.270 nan 0.000 0.475 582 N N 0.992 119.714 118.700 0.037 0.000 2.735 582 N HA -0.211 4.529 4.740 0.000 0.000 0.248 582 N C -0.762 174.776 175.510 0.046 0.000 1.083 582 N CA 0.878 53.951 53.050 0.038 0.000 0.703 582 N CB -0.434 38.072 38.487 0.032 0.000 1.005 582 N HN 0.629 nan 8.380 nan 0.000 0.550 583 M N 1.014 120.646 119.600 0.052 0.000 3.213 583 M HA 0.087 4.567 4.480 0.000 0.000 0.275 583 M C 0.286 176.624 176.300 0.063 0.000 1.424 583 M CA -0.335 55.000 55.300 0.059 0.000 1.561 583 M CB -0.310 32.328 32.600 0.064 0.000 1.109 583 M HN -0.001 nan 8.290 nan 0.000 0.552 584 N N 3.031 121.766 118.700 0.058 0.000 2.315 584 N HA 0.093 4.833 4.740 0.000 0.000 0.270 584 N C -1.220 174.331 175.510 0.069 0.000 1.329 584 N CA 0.934 54.021 53.050 0.062 0.000 0.860 584 N CB 0.158 38.676 38.487 0.052 0.000 1.095 584 N HN 0.483 nan 8.380 nan 0.000 0.487 585 I N 2.474 123.094 120.570 0.084 0.000 2.656 585 I HA 0.332 4.502 4.170 0.000 0.000 0.292 585 I C -0.857 175.321 176.117 0.103 0.000 1.144 585 I CA -1.037 60.317 61.300 0.091 0.000 1.038 585 I CB 1.789 39.846 38.000 0.095 0.000 1.244 585 I HN 0.256 nan 8.210 nan 0.000 0.420 586 L N 6.776 128.060 121.223 0.100 0.000 2.283 586 L HA 0.890 5.230 4.340 0.000 0.000 0.259 586 L C -1.577 175.327 176.870 0.057 0.000 1.027 586 L CA -0.686 54.190 54.840 0.060 0.000 0.828 586 L CB 2.347 44.410 42.059 0.007 0.000 1.380 586 L HN 0.357 nan 8.230 nan 0.000 0.425 587 V N 3.061 122.953 119.914 -0.037 0.000 2.671 587 V HA 0.404 4.524 4.120 0.000 0.000 0.292 587 V C -0.276 175.751 176.094 -0.112 0.000 1.115 587 V CA -0.737 61.526 62.300 -0.062 0.000 0.918 587 V CB 1.486 33.210 31.823 -0.165 0.000 1.036 587 V HN 0.864 nan 8.190 nan 0.000 0.445 588 K N 2.631 123.018 120.400 -0.023 0.000 3.323 588 K HA 0.711 5.031 4.320 0.000 0.000 0.227 588 K C -0.292 176.262 176.600 -0.076 0.000 1.136 588 K CA -0.139 56.113 56.287 -0.058 0.000 1.540 588 K CB 0.614 33.126 32.500 0.020 0.000 2.096 588 K HN 0.397 nan 8.250 nan 0.000 0.579 589 V N 0.870 120.761 119.914 -0.038 0.000 2.769 589 V HA -0.019 4.101 4.120 0.000 0.000 0.247 589 V C 0.047 176.131 176.094 -0.016 0.000 1.794 589 V CA -0.599 61.677 62.300 -0.040 0.000 0.860 589 V CB 1.472 33.252 31.823 -0.071 0.000 1.327 589 V HN 0.604 nan 8.190 nan 0.000 0.476 590 I N 1.233 121.800 120.570 -0.005 0.000 3.860 590 I HA 0.734 4.904 4.170 0.000 0.000 0.319 590 I C 0.549 176.669 176.117 0.005 0.000 1.279 590 I CA 1.154 62.454 61.300 0.001 0.000 1.220 590 I CB 0.347 38.349 38.000 0.004 0.000 1.027 590 I HN 0.906 nan 8.210 nan 0.000 0.428 591 T N 0.000 114.559 114.554 0.009 0.000 3.816 591 T HA 0.000 4.350 4.350 0.000 0.000 0.228 591 T CA 0.000 nan 62.100 nan 0.000 1.349 591 T CB 0.000 nan 68.868 nan 0.000 0.612 591 T HN 0.000 nan 8.240 nan 0.000 0.658