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 3bvq_1_B DATA FIRST_RESID 12 DATA SEQUENCE ANFIAEFFGH RVYPEVVSTE AARNDQATGT CPFLTAAKLV ETSCVKAETS DATA SEQUENCE RGVCVVNTAV DNERYDWLVC PNRALDPLFX SAASRKLFGY GPTEPLQFIA DATA SEQUENCE APTLADQAVR DGIREWLDRG VHVVAYFQEK LGGELSISKT DSSPEFSFDW DATA SEQUENCE TLAEVESIYP VPKIKRYGVL EIQTXDFHGS YKHAVGAIDI ALVEGIDXXX DATA SEQUENCE WLPTPAGRAA LSKKXEGPNL SNVFKRTFYQ XAYKFALSGH QRCAGTGFAI DATA SEQUENCE PQSVWKSWLR HLANPTLIDN GDGTFSLGDT RNDSENAWIF VFELDPDTDA DATA SEQUENCE SPRPLAPHLE IRVNVDTLID LALRESPRAA LGPSGPVATF TDKVEARXLR DATA SEQUENCE FWPKT 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.518 177.584 -0.110 0.000 1.274 12 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 12 A CB 0.000 19.051 19.000 0.085 0.000 0.831 13 N N -0.367 118.083 118.700 -0.416 0.000 2.354 13 N HA 0.771 5.511 4.740 0.000 0.000 0.287 13 N C -1.417 173.737 175.510 -0.593 0.000 1.016 13 N CA -0.340 52.537 53.050 -0.288 0.000 0.871 13 N CB 1.623 40.034 38.487 -0.127 0.000 1.299 13 N HN 0.184 nan 8.380 nan 0.000 0.482 14 F N 0.901 120.722 119.950 -0.216 0.000 2.588 14 F HA 0.512 5.039 4.527 0.000 0.000 0.314 14 F C 0.185 175.918 175.800 -0.111 0.000 1.069 14 F CA -1.305 56.539 58.000 -0.261 0.000 0.931 14 F CB 1.154 39.731 39.000 -0.705 0.000 1.260 14 F HN 0.276 nan 8.300 nan 0.000 0.465 15 I N 0.713 121.375 120.570 0.154 0.000 2.517 15 I HA 0.468 4.639 4.170 0.000 0.000 0.285 15 I C 0.586 176.833 176.117 0.216 0.000 1.106 15 I CA -0.074 61.323 61.300 0.161 0.000 1.402 15 I CB 0.764 38.843 38.000 0.131 0.000 1.399 15 I HN 0.725 nan 8.210 nan 0.000 0.535 16 A N 4.465 127.415 122.820 0.217 0.000 1.956 16 A HA 0.163 4.483 4.320 0.000 0.000 0.212 16 A C 0.882 178.603 177.584 0.229 0.000 1.188 16 A CA 0.566 52.749 52.037 0.244 0.000 0.675 16 A CB -0.040 19.086 19.000 0.210 0.000 0.845 16 A HN 0.838 nan 8.150 nan 0.000 0.455 17 E N -1.346 118.990 120.200 0.226 0.000 2.263 17 E HA 0.497 4.847 4.350 0.000 0.000 0.268 17 E C -2.096 174.689 176.600 0.309 0.000 0.884 17 E CA -0.607 55.936 56.400 0.238 0.000 0.766 17 E CB 1.375 31.181 29.700 0.177 0.000 1.196 17 E HN 0.143 nan 8.360 nan 0.000 0.416 18 F N 5.434 125.474 119.950 0.151 0.000 2.375 18 F HA 0.358 4.885 4.527 0.000 0.000 0.361 18 F C -0.504 175.460 175.800 0.274 0.000 1.117 18 F CA -0.910 57.178 58.000 0.147 0.000 1.037 18 F CB 0.214 39.335 39.000 0.202 0.000 1.192 18 F HN 0.673 nan 8.300 nan 0.000 0.452 19 F N 3.625 123.439 119.950 -0.228 0.000 3.091 19 F HA -0.163 4.364 4.527 0.000 0.000 0.288 19 F C 1.360 177.082 175.800 -0.129 0.000 0.907 19 F CA 1.048 58.934 58.000 -0.191 0.000 1.028 19 F CB -1.335 37.516 39.000 -0.248 0.000 1.022 19 F HN 0.885 nan 8.300 nan 0.000 0.665 20 G N -0.897 107.930 108.800 0.045 0.000 2.141 20 G HA2 -0.274 3.687 3.960 0.000 0.000 0.242 20 G HA3 -0.274 3.687 3.960 0.000 0.000 0.242 20 G C -0.176 174.513 174.900 -0.352 0.000 0.982 20 G CA 0.088 45.158 45.100 -0.050 0.000 0.662 20 G HN 0.752 nan 8.290 nan 0.000 0.527 21 H N -0.325 118.863 119.070 0.197 0.000 2.679 21 H HA 0.408 4.964 4.556 0.000 0.000 0.360 21 H C 0.330 175.773 175.328 0.193 0.000 1.105 21 H CA -0.964 55.188 56.048 0.173 0.000 1.196 21 H CB 1.189 31.040 29.762 0.148 0.000 1.636 21 H HN 0.076 nan 8.280 nan 0.000 0.531 22 R N 1.349 122.004 120.500 0.258 0.000 2.640 22 R HA 0.156 4.496 4.340 0.000 0.000 0.270 22 R C 0.737 177.156 176.300 0.199 0.000 1.024 22 R CA 0.359 56.577 56.100 0.197 0.000 1.085 22 R CB 0.265 30.644 30.300 0.131 0.000 0.963 22 R HN 0.727 nan 8.270 nan 0.000 0.426 23 V N 1.908 121.938 119.914 0.194 0.000 3.359 23 V HA -0.046 4.074 4.120 0.000 0.000 0.270 23 V C 0.862 177.058 176.094 0.169 0.000 1.583 23 V CA 0.144 62.549 62.300 0.174 0.000 1.019 23 V CB -0.298 31.642 31.823 0.195 0.000 0.831 23 V HN 0.676 nan 8.190 nan 0.000 0.426 24 Y N 1.815 122.136 120.300 0.034 0.000 2.269 24 Y HA 0.292 4.842 4.550 0.000 0.000 0.279 24 Y C -0.047 175.796 175.900 -0.095 0.000 1.118 24 Y CA 1.491 59.562 58.100 -0.047 0.000 1.145 24 Y CB -0.697 37.741 38.460 -0.036 0.000 1.081 24 Y HN 0.230 nan 8.280 nan 0.000 0.501 25 P HA -0.118 nan 4.420 nan 0.000 0.212 25 P C -0.509 176.601 177.300 -0.318 0.000 1.180 25 P CA 1.572 64.335 63.100 -0.563 0.000 0.906 25 P CB -0.190 31.345 31.700 -0.274 0.000 0.782 26 E N 0.777 120.884 120.200 -0.155 0.000 2.238 26 E HA 0.359 4.709 4.350 0.000 0.000 0.267 26 E C -0.577 176.005 176.600 -0.029 0.000 0.887 26 E CA -1.187 55.160 56.400 -0.089 0.000 0.769 26 E CB 2.472 32.137 29.700 -0.058 0.000 1.187 26 E HN -0.051 nan 8.360 nan 0.000 0.416 27 V N 0.283 120.187 119.914 -0.017 0.000 2.339 27 V HA 0.237 4.357 4.120 0.000 0.000 0.261 27 V C 0.284 176.397 176.094 0.032 0.000 1.058 27 V CA -1.025 61.287 62.300 0.021 0.000 0.897 27 V CB 0.448 32.281 31.823 0.016 0.000 1.052 27 V HN 0.437 nan 8.190 nan 0.000 0.480 28 V N 4.474 124.425 119.914 0.062 0.000 2.415 28 V HA 0.184 4.304 4.120 0.000 0.000 0.267 28 V C 1.099 177.213 176.094 0.033 0.000 1.042 28 V CA 0.756 63.092 62.300 0.060 0.000 1.000 28 V CB 1.012 32.903 31.823 0.113 0.000 1.015 28 V HN 1.013 nan 8.190 nan 0.000 0.478 29 S N 3.478 119.182 115.700 0.006 0.000 2.661 29 S HA 0.183 4.653 4.470 0.000 0.000 0.245 29 S C 0.752 175.331 174.600 -0.036 0.000 1.117 29 S CA -0.201 57.989 58.200 -0.016 0.000 1.091 29 S CB -0.254 62.944 63.200 -0.003 0.000 0.887 29 S HN 0.984 nan 8.310 nan 0.000 0.491 30 T N -1.058 113.466 114.554 -0.051 0.000 2.698 30 T HA 0.316 4.666 4.350 0.000 0.000 0.295 30 T C 1.109 175.758 174.700 -0.084 0.000 1.007 30 T CA -0.170 61.900 62.100 -0.051 0.000 0.980 30 T CB 0.453 69.303 68.868 -0.029 0.000 1.036 30 T HN 0.174 nan 8.240 nan 0.000 0.526 31 E N 0.484 120.648 120.200 -0.060 0.000 2.072 31 E HA 0.025 4.375 4.350 0.000 0.000 0.191 31 E C 2.338 178.885 176.600 -0.089 0.000 0.985 31 E CA 1.595 57.959 56.400 -0.060 0.000 0.801 31 E CB -0.902 28.778 29.700 -0.034 0.000 0.750 31 E HN 0.775 nan 8.360 nan 0.000 0.452 32 A N 0.363 123.126 122.820 -0.093 0.000 1.969 32 A HA -0.000 4.320 4.320 0.000 0.000 0.218 32 A C 2.327 179.711 177.584 -0.333 0.000 1.169 32 A CA 1.666 53.642 52.037 -0.102 0.000 0.635 32 A CB -0.686 18.323 19.000 0.017 0.000 0.810 32 A HN 0.314 nan 8.150 nan 0.000 0.445 33 A N -0.376 122.084 122.820 -0.601 0.000 1.930 33 A HA 0.046 4.366 4.320 0.000 0.000 0.217 33 A C 2.449 179.819 177.584 -0.357 0.000 1.175 33 A CA 2.266 53.723 52.037 -0.966 0.000 0.627 33 A CB -0.784 17.865 19.000 -0.586 0.000 0.815 33 A HN 0.667 nan 8.150 nan 0.000 0.443 34 R N 0.114 120.495 120.500 -0.199 0.000 2.090 34 R HA -0.086 4.254 4.340 0.000 0.000 0.228 34 R C 1.923 178.168 176.300 -0.091 0.000 1.110 34 R CA 1.752 57.793 56.100 -0.098 0.000 0.973 34 R CB -1.358 28.902 30.300 -0.067 0.000 0.869 34 R HN 0.657 nan 8.270 nan 0.000 0.440 35 N N 0.958 119.594 118.700 -0.105 0.000 2.132 35 N HA -0.100 4.640 4.740 0.000 0.000 0.187 35 N C 1.352 176.793 175.510 -0.115 0.000 1.038 35 N CA 1.430 54.425 53.050 -0.091 0.000 0.846 35 N CB -0.388 38.056 38.487 -0.071 0.000 1.012 35 N HN 0.432 nan 8.380 nan 0.000 0.429 36 D N 1.276 121.619 120.400 -0.095 0.000 2.133 36 D HA -0.168 4.472 4.640 0.000 0.000 0.195 36 D C 1.897 178.033 176.300 -0.274 0.000 0.997 36 D CA 1.162 55.107 54.000 -0.092 0.000 0.840 36 D CB -0.079 40.797 40.800 0.127 0.000 0.947 36 D HN 0.433 nan 8.370 nan 0.000 0.452 37 Q N 0.105 119.786 119.800 -0.199 0.000 2.049 37 Q HA -0.004 4.337 4.340 0.000 0.000 0.198 37 Q C 2.296 178.057 176.000 -0.398 0.000 0.971 37 Q CA 1.239 56.848 55.803 -0.324 0.000 0.833 37 Q CB -0.097 28.703 28.738 0.103 0.000 0.896 37 Q HN 0.205 nan 8.270 nan 0.000 0.434 38 A N 1.068 123.774 122.820 -0.189 0.000 1.902 38 A HA -0.195 4.126 4.320 0.000 0.000 0.217 38 A C 2.322 179.793 177.584 -0.188 0.000 1.181 38 A CA 2.010 53.967 52.037 -0.133 0.000 0.623 38 A CB -1.120 17.838 19.000 -0.071 0.000 0.818 38 A HN 0.540 nan 8.150 nan 0.000 0.443 39 T N -3.245 111.179 114.554 -0.217 0.000 2.962 39 T HA 0.297 4.647 4.350 0.000 0.000 0.270 39 T C 1.348 175.874 174.700 -0.291 0.000 1.088 39 T CA 1.115 63.095 62.100 -0.199 0.000 1.127 39 T CB -0.713 68.063 68.868 -0.153 0.000 0.883 39 T HN 1.878 nan 8.240 nan 0.000 0.493 40 G N 2.088 110.537 108.800 -0.585 0.000 2.368 40 G HA2 -0.108 3.852 3.960 0.000 0.000 0.290 40 G HA3 -0.108 3.852 3.960 0.000 0.000 0.290 40 G C -0.047 174.565 174.900 -0.479 0.000 1.098 40 G CA 0.013 44.571 45.100 -0.904 0.000 1.073 40 G HN 1.226 nan 8.290 nan 0.000 0.511 41 T N -2.686 111.604 114.554 -0.441 0.000 2.848 41 T HA 0.515 4.865 4.350 0.000 0.000 0.285 41 T C 0.179 174.957 174.700 0.130 0.000 0.995 41 T CA -0.464 61.603 62.100 -0.056 0.000 0.970 41 T CB 2.094 70.906 68.868 -0.094 0.000 0.976 41 T HN 0.891 nan 8.240 nan 0.000 0.441 42 C N 5.871 125.261 119.300 0.149 0.000 2.416 42 C HA 0.412 4.872 4.460 0.000 0.000 0.355 42 C C -1.071 173.838 174.990 -0.136 0.000 1.211 42 C CA -1.532 57.520 59.018 0.056 0.000 1.699 42 C CB -0.307 27.508 27.740 0.124 0.000 2.310 42 C HN 0.730 nan 8.230 nan 0.000 0.539 43 P HA -0.002 nan 4.420 nan 0.000 0.229 43 P C 0.817 177.865 177.300 -0.420 0.000 1.160 43 P CA 1.223 64.044 63.100 -0.464 0.000 0.777 43 P CB -0.038 31.298 31.700 -0.606 0.000 0.814 44 F N -1.179 118.773 119.950 0.004 0.000 2.234 44 F HA 0.025 4.552 4.527 0.000 0.000 0.296 44 F C 2.178 177.982 175.800 0.006 0.000 1.089 44 F CA 0.552 58.549 58.000 -0.005 0.000 1.343 44 F CB -1.255 37.737 39.000 -0.013 0.000 1.040 44 F HN -0.239 nan 8.300 nan 0.000 0.498 45 L N -0.273 121.045 121.223 0.159 0.000 2.093 45 L HA -0.151 4.189 4.340 0.000 0.000 0.208 45 L C 2.419 179.318 176.870 0.048 0.000 1.085 45 L CA 1.356 56.255 54.840 0.098 0.000 0.755 45 L CB -1.053 41.058 42.059 0.087 0.000 0.904 45 L HN 0.142 nan 8.230 nan 0.000 0.435 46 T N 0.012 114.574 114.554 0.012 0.000 2.684 46 T HA -0.208 4.142 4.350 0.000 0.000 0.267 46 T C 2.014 176.718 174.700 0.008 0.000 1.036 46 T CA 1.461 63.557 62.100 -0.006 0.000 1.148 46 T CB -0.285 68.561 68.868 -0.038 0.000 0.863 46 T HN 0.446 nan 8.240 nan 0.000 0.436 47 A N 1.303 124.131 122.820 0.014 0.000 1.930 47 A HA 0.222 4.542 4.320 0.000 0.000 0.217 47 A C 2.627 180.249 177.584 0.063 0.000 1.175 47 A CA 1.745 53.804 52.037 0.037 0.000 0.627 47 A CB -1.038 17.989 19.000 0.045 0.000 0.815 47 A HN 0.507 nan 8.150 nan 0.000 0.443 48 A N -0.192 122.677 122.820 0.081 0.000 1.873 48 A HA -0.009 4.311 4.320 0.000 0.000 0.215 48 A C 1.587 179.204 177.584 0.055 0.000 1.186 48 A CA 1.374 53.481 52.037 0.116 0.000 0.616 48 A CB -0.270 18.817 19.000 0.145 0.000 0.823 48 A HN 0.533 nan 8.150 nan 0.000 0.442 49 K N -1.177 119.237 120.400 0.023 0.000 2.332 49 K HA 0.463 4.783 4.320 0.000 0.000 0.246 49 K C 0.100 176.705 176.600 0.007 0.000 1.066 49 K CA -0.119 56.164 56.287 -0.005 0.000 0.898 49 K CB 0.122 32.618 32.500 -0.008 0.000 1.192 49 K HN 0.250 nan 8.250 nan 0.000 0.509 50 L N 0.620 121.842 121.223 -0.002 0.000 3.069 50 L HA 0.231 4.571 4.340 0.000 0.000 0.271 50 L C -0.838 176.030 176.870 -0.003 0.000 1.201 50 L CA -0.409 54.433 54.840 0.003 0.000 1.015 50 L CB 0.956 43.017 42.059 0.003 0.000 1.371 50 L HN 0.160 nan 8.230 nan 0.000 0.574 51 V N -1.102 118.809 119.914 -0.005 0.000 2.715 51 V HA 0.301 4.421 4.120 0.000 0.000 0.310 51 V C 0.231 176.321 176.094 -0.007 0.000 1.054 51 V CA -0.882 61.414 62.300 -0.007 0.000 0.928 51 V CB 2.607 34.425 31.823 -0.009 0.000 1.007 51 V HN 0.048 nan 8.190 nan 0.000 0.437 52 E N 2.062 122.255 120.200 -0.011 0.000 2.344 52 E HA 0.277 4.627 4.350 0.000 0.000 0.270 52 E C -0.894 175.700 176.600 -0.010 0.000 1.021 52 E CA 0.181 56.572 56.400 -0.016 0.000 0.887 52 E CB 0.997 30.683 29.700 -0.022 0.000 0.997 52 E HN 0.843 nan 8.360 nan 0.000 0.429 53 T N 2.589 117.139 114.554 -0.008 0.000 2.912 53 T HA 0.298 4.648 4.350 0.000 0.000 0.299 53 T C -0.419 174.291 174.700 0.016 0.000 1.052 53 T CA -0.726 61.378 62.100 0.007 0.000 0.996 53 T CB 1.641 70.520 68.868 0.018 0.000 1.070 53 T HN 0.263 nan 8.240 nan 0.000 0.465 54 S N 0.669 116.387 115.700 0.031 0.000 2.632 54 S HA 0.331 4.801 4.470 0.000 0.000 0.267 54 S C 0.519 175.182 174.600 0.104 0.000 1.276 54 S CA -0.683 57.557 58.200 0.067 0.000 0.998 54 S CB 0.722 63.959 63.200 0.062 0.000 0.953 54 S HN 0.939 nan 8.310 nan 0.000 0.547 55 C N 2.910 122.318 119.300 0.180 0.000 2.633 55 C HA 0.161 4.621 4.460 0.000 0.000 0.415 55 C C 2.011 177.049 174.990 0.080 0.000 1.393 55 C CA -0.287 58.802 59.018 0.118 0.000 1.700 55 C CB -1.367 26.397 27.740 0.040 0.000 2.541 55 C HN 0.743 nan 8.230 nan 0.000 0.603 56 V N 3.642 123.593 119.914 0.062 0.000 3.141 56 V HA 0.035 4.155 4.120 0.000 0.000 0.265 56 V C 1.203 177.321 176.094 0.041 0.000 1.126 56 V CA 0.846 63.177 62.300 0.052 0.000 1.141 56 V CB -1.172 30.683 31.823 0.053 0.000 0.743 56 V HN 0.807 nan 8.190 nan 0.000 0.492 57 K N 1.396 121.813 120.400 0.028 0.000 2.380 57 K HA 0.520 4.840 4.320 0.000 0.000 0.267 57 K C 0.699 177.312 176.600 0.022 0.000 0.990 57 K CA 0.307 56.604 56.287 0.016 0.000 0.946 57 K CB 0.753 33.248 32.500 -0.008 0.000 0.937 57 K HN 0.501 nan 8.250 nan 0.000 0.491 58 A N 1.848 124.681 122.820 0.021 0.000 2.409 58 A HA -0.026 4.294 4.320 0.000 0.000 0.246 58 A C 0.927 178.530 177.584 0.031 0.000 1.099 58 A CA 0.060 52.113 52.037 0.025 0.000 0.789 58 A CB 0.112 19.124 19.000 0.019 0.000 1.053 58 A HN 0.880 nan 8.150 nan 0.000 0.503 59 E N -0.111 120.110 120.200 0.036 0.000 2.265 59 E HA -0.180 4.170 4.350 0.000 0.000 0.196 59 E C 2.115 178.738 176.600 0.038 0.000 0.996 59 E CA 1.479 57.907 56.400 0.047 0.000 0.832 59 E CB -0.410 29.315 29.700 0.043 0.000 0.756 59 E HN 0.945 nan 8.360 nan 0.000 0.491 60 T N 0.541 115.106 114.554 0.018 0.000 2.643 60 T HA -0.028 4.322 4.350 0.000 0.000 0.256 60 T C 1.657 176.365 174.700 0.013 0.000 1.061 60 T CA 1.599 63.699 62.100 0.000 0.000 1.163 60 T CB -0.397 68.463 68.868 -0.014 0.000 0.865 60 T HN 0.159 nan 8.240 nan 0.000 0.407 61 S N 1.188 116.896 115.700 0.014 0.000 3.681 61 S HA 0.640 5.110 4.470 0.000 0.000 0.203 61 S C 1.146 175.749 174.600 0.006 0.000 1.408 61 S CA 0.390 58.601 58.200 0.019 0.000 0.942 61 S CB -0.660 62.548 63.200 0.013 0.000 1.437 61 S HN 0.919 nan 8.310 nan 0.000 0.482 62 R N 0.737 121.247 120.500 0.017 0.000 0.606 62 R HA 0.546 4.886 4.340 0.000 0.000 0.045 62 R C 1.861 178.002 176.300 -0.266 0.000 0.455 62 R CA 0.600 56.672 56.100 -0.047 0.000 2.173 62 R CB -1.518 28.814 30.300 0.052 0.000 0.492 62 R HN 1.007 nan 8.270 nan 0.000 0.806 63 G N -0.614 107.745 108.800 -0.735 0.000 2.959 63 G HA2 0.340 4.300 3.960 0.000 0.000 0.203 63 G HA3 0.340 4.300 3.960 0.000 0.000 0.203 63 G C 0.734 175.134 174.900 -0.833 0.000 1.176 63 G CA 0.662 44.756 45.100 -1.677 0.000 0.860 63 G HN 1.309 nan 8.290 nan 0.000 0.507 64 V N 0.332 120.124 119.914 -0.203 0.000 2.302 64 V HA 0.266 4.386 4.120 0.000 0.000 0.244 64 V C 1.385 177.484 176.094 0.008 0.000 1.160 64 V CA -0.155 62.189 62.300 0.073 0.000 1.127 64 V CB -0.487 31.429 31.823 0.156 0.000 1.253 64 V HN 0.275 nan 8.190 nan 0.000 0.496 65 C N 2.966 122.268 119.300 0.003 0.000 2.533 65 C HA 0.401 4.861 4.460 0.000 0.000 0.272 65 C C 0.910 175.944 174.990 0.073 0.000 1.371 65 C CA -0.184 58.853 59.018 0.031 0.000 1.758 65 C CB -0.389 27.389 27.740 0.062 0.000 1.972 65 C HN 0.636 nan 8.230 nan 0.000 0.522 66 V N 0.393 120.373 119.914 0.110 0.000 2.888 66 V HA 0.571 4.691 4.120 0.000 0.000 0.309 66 V C -0.829 175.363 176.094 0.163 0.000 1.114 66 V CA -0.310 62.069 62.300 0.132 0.000 0.940 66 V CB 2.188 34.084 31.823 0.121 0.000 1.021 66 V HN -0.007 nan 8.190 nan 0.000 0.426 67 V N 3.383 123.414 119.914 0.195 0.000 2.656 67 V HA 0.561 4.681 4.120 0.000 0.000 0.307 67 V C -0.461 175.804 176.094 0.286 0.000 1.051 67 V CA -0.726 61.703 62.300 0.215 0.000 0.893 67 V CB 2.171 34.105 31.823 0.183 0.000 0.999 67 V HN 0.863 nan 8.190 nan 0.000 0.426 68 N N 2.584 121.423 118.700 0.231 0.000 2.372 68 N HA 0.637 5.377 4.740 0.000 0.000 0.291 68 N C -0.577 175.081 175.510 0.248 0.000 1.024 68 N CA -0.100 53.086 53.050 0.227 0.000 0.873 68 N CB 2.173 40.768 38.487 0.180 0.000 1.206 68 N HN 0.913 nan 8.380 nan 0.000 0.486 69 T N -0.836 113.933 114.554 0.358 0.000 2.906 69 T HA 0.683 5.033 4.350 0.000 0.000 0.295 69 T C 0.965 175.871 174.700 0.343 0.000 1.075 69 T CA -0.580 61.725 62.100 0.341 0.000 1.005 69 T CB 1.529 70.634 68.868 0.395 0.000 1.136 69 T HN 0.313 nan 8.240 nan 0.000 0.498 70 A N 1.520 124.501 122.820 0.270 0.000 1.854 70 A HA 0.538 4.858 4.320 0.000 0.000 0.214 70 A C 2.003 179.772 177.584 0.310 0.000 1.192 70 A CA 1.381 53.564 52.037 0.243 0.000 0.611 70 A CB -1.685 17.422 19.000 0.179 0.000 0.832 70 A HN 2.490 nan 8.150 nan 0.000 0.442 71 V N -1.628 118.462 119.914 0.294 0.000 5.881 71 V HA 0.088 4.208 4.120 0.000 0.000 0.227 71 V C 1.009 177.258 176.094 0.259 0.000 0.683 71 V CA 2.325 64.794 62.300 0.282 0.000 0.747 71 V CB -2.674 29.351 31.823 0.336 0.000 0.784 71 V HN 2.384 nan 8.190 nan 0.000 0.430 72 D N 0.253 120.753 120.400 0.167 0.000 4.486 72 D HA -0.287 4.353 4.640 0.000 0.000 0.217 72 D C 0.767 177.142 176.300 0.125 0.000 0.900 72 D CA 2.843 56.920 54.000 0.128 0.000 2.015 72 D CB -0.864 40.006 40.800 0.117 0.000 1.125 72 D HN 2.509 nan 8.370 nan 0.000 0.408 73 N N -0.365 118.422 118.700 0.146 0.000 3.157 73 N HA 0.506 5.246 4.740 0.000 0.000 0.291 73 N C 0.251 175.784 175.510 0.038 0.000 1.515 73 N CA 0.632 53.734 53.050 0.087 0.000 0.807 73 N CB 1.665 40.185 38.487 0.056 0.000 1.672 73 N HN 0.792 nan 8.380 nan 0.000 0.592 74 E N -0.368 119.801 120.200 -0.052 0.000 5.052 74 E HA -0.320 4.030 4.350 0.000 0.000 0.167 74 E C -0.730 175.692 176.600 -0.297 0.000 1.146 74 E CA 1.642 57.925 56.400 -0.196 0.000 2.262 74 E CB -0.720 28.808 29.700 -0.287 0.000 1.785 74 E HN 0.711 nan 8.360 nan 0.000 0.455 75 R N -0.871 119.445 120.500 -0.306 0.000 1.094 75 R HA -0.142 4.199 4.340 0.000 0.000 0.425 75 R C -1.756 174.292 176.300 -0.419 0.000 1.354 75 R CA 0.837 56.839 56.100 -0.163 0.000 1.170 75 R CB -0.580 29.724 30.300 0.006 0.000 3.409 75 R HN 0.258 nan 8.270 nan 0.000 0.505 76 Y N 2.068 122.327 120.300 -0.068 0.000 2.499 76 Y HA 0.395 4.945 4.550 0.000 0.000 0.347 76 Y C 0.201 175.826 175.900 -0.457 0.000 0.987 76 Y CA -0.913 56.985 58.100 -0.337 0.000 1.044 76 Y CB 1.742 39.858 38.460 -0.572 0.000 1.245 76 Y HN 0.385 nan 8.280 nan 0.000 0.461 77 D N 1.598 121.774 120.400 -0.374 0.000 2.198 77 D HA 0.236 4.876 4.640 0.000 0.000 0.245 77 D C -1.259 174.747 176.300 -0.489 0.000 1.079 77 D CA -0.138 53.689 54.000 -0.288 0.000 0.854 77 D CB 0.984 41.712 40.800 -0.120 0.000 1.148 77 D HN 0.446 nan 8.370 nan 0.000 0.456 78 W N 1.617 122.957 121.300 0.066 0.000 2.736 78 W HA 0.467 5.127 4.660 0.000 0.000 0.335 78 W C -0.184 176.349 176.519 0.024 0.000 1.059 78 W CA -0.951 56.411 57.345 0.029 0.000 1.226 78 W CB 1.313 30.788 29.460 0.026 0.000 1.416 78 W HN 0.054 nan 8.180 nan 0.000 0.505 79 L N 3.618 124.986 121.223 0.242 0.000 2.305 79 L HA 0.337 4.677 4.340 0.000 0.000 0.281 79 L C 0.751 177.697 176.870 0.127 0.000 1.085 79 L CA -0.290 54.638 54.840 0.147 0.000 0.813 79 L CB 1.087 43.216 42.059 0.116 0.000 1.157 79 L HN 0.650 nan 8.230 nan 0.000 0.436 80 V N 0.486 120.454 119.914 0.090 0.000 3.159 80 V HA 0.154 4.275 4.120 0.000 0.000 0.234 80 V C 0.558 176.678 176.094 0.042 0.000 1.313 80 V CA -0.113 62.225 62.300 0.064 0.000 1.271 80 V CB 0.453 32.314 31.823 0.063 0.000 1.053 80 V HN 0.760 nan 8.190 nan 0.000 0.476 81 C N 5.214 124.535 119.300 0.036 0.000 2.322 81 C HA 0.565 5.025 4.460 0.000 0.000 0.343 81 C C -0.209 174.796 174.990 0.024 0.000 1.190 81 C CA -1.011 58.025 59.018 0.031 0.000 1.704 81 C CB 0.551 28.310 27.740 0.031 0.000 2.293 81 C HN 0.530 nan 8.230 nan 0.000 0.523 82 P HA -0.097 nan 4.420 nan 0.000 0.222 82 P C 0.927 178.269 177.300 0.070 0.000 1.147 82 P CA 1.360 64.486 63.100 0.043 0.000 0.790 82 P CB -0.010 31.733 31.700 0.072 0.000 0.780 83 N N -0.128 118.624 118.700 0.086 0.000 2.453 83 N HA -0.086 4.654 4.740 0.000 0.000 0.183 83 N C 1.806 177.324 175.510 0.014 0.000 1.041 83 N CA 0.471 53.592 53.050 0.118 0.000 0.900 83 N CB -0.458 38.119 38.487 0.150 0.000 0.961 83 N HN 0.169 nan 8.380 nan 0.000 0.443 84 R N 1.017 121.432 120.500 -0.142 0.000 2.115 84 R HA 0.070 4.410 4.340 0.000 0.000 0.230 84 R C 1.653 177.550 176.300 -0.671 0.000 1.111 84 R CA 0.693 56.440 56.100 -0.588 0.000 0.976 84 R CB -0.219 29.868 30.300 -0.356 0.000 0.870 84 R HN 0.171 nan 8.270 nan 0.000 0.445 85 A N 0.759 123.375 122.820 -0.339 0.000 2.172 85 A HA -0.012 4.308 4.320 0.000 0.000 0.216 85 A C 1.198 178.747 177.584 -0.058 0.000 1.154 85 A CA 0.309 52.118 52.037 -0.380 0.000 0.701 85 A CB -0.270 18.492 19.000 -0.397 0.000 0.789 85 A HN 0.188 nan 8.150 nan 0.000 0.465 86 L N 1.495 122.740 121.223 0.036 0.000 2.449 86 L HA 0.100 4.440 4.340 0.000 0.000 0.266 86 L C -0.396 176.437 176.870 -0.061 0.000 1.321 86 L CA -0.179 54.676 54.840 0.025 0.000 1.194 86 L CB -0.799 41.278 42.059 0.029 0.000 1.384 86 L HN 0.221 nan 8.230 nan 0.000 0.438 87 D N 2.400 122.764 120.400 -0.060 0.000 2.481 87 D HA 0.305 4.945 4.640 0.000 0.000 0.246 87 D C -1.619 174.645 176.300 -0.059 0.000 1.109 87 D CA -1.919 52.048 54.000 -0.054 0.000 0.845 87 D CB 2.090 42.813 40.800 -0.127 0.000 1.160 87 D HN -0.061 nan 8.370 nan 0.000 0.534 88 P HA -0.177 nan 4.420 nan 0.000 0.215 88 P C 1.865 179.077 177.300 -0.147 0.000 1.157 88 P CA 1.656 64.662 63.100 -0.156 0.000 0.874 88 P CB -0.010 31.658 31.700 -0.053 0.000 0.790 89 L N -1.899 119.291 121.223 -0.055 0.000 2.083 89 L HA -0.052 4.288 4.340 0.000 0.000 0.209 89 L C 1.708 178.543 176.870 -0.059 0.000 1.083 89 L CA 1.548 56.366 54.840 -0.038 0.000 0.752 89 L CB -2.110 39.952 42.059 0.004 0.000 0.899 89 L HN -0.039 nan 8.230 nan 0.000 0.433 93 A N 2.152 124.824 122.820 -0.248 0.000 1.883 93 A HA 0.287 4.607 4.320 0.000 0.000 0.217 93 A C 2.338 179.656 177.584 -0.442 0.000 1.186 93 A CA 2.472 54.338 52.037 -0.284 0.000 0.624 93 A CB -1.382 17.446 19.000 -0.286 0.000 0.822 93 A HN 1.144 nan 8.150 nan 0.000 0.444 94 A N 0.286 122.629 122.820 -0.794 0.000 1.858 94 A HA -0.101 4.219 4.320 0.000 0.000 0.216 94 A C 2.554 179.793 177.584 -0.575 0.000 1.190 94 A CA 2.566 53.913 52.037 -1.149 0.000 0.617 94 A CB -1.147 16.882 19.000 -1.618 0.000 0.827 94 A HN 1.056 nan 8.150 nan 0.000 0.443 95 S N -0.112 115.439 115.700 -0.248 0.000 2.382 95 S HA -0.210 4.260 4.470 0.000 0.000 0.228 95 S C 1.975 176.632 174.600 0.095 0.000 1.027 95 S CA 1.230 59.484 58.200 0.089 0.000 0.991 95 S CB -0.550 62.968 63.200 0.530 0.000 0.823 95 S HN 0.573 nan 8.310 nan 0.000 0.469 96 R N 1.329 121.867 120.500 0.062 0.000 2.103 96 R HA -0.056 4.284 4.340 0.000 0.000 0.242 96 R C 2.277 178.473 176.300 -0.173 0.000 1.142 96 R CA 1.587 57.709 56.100 0.036 0.000 0.960 96 R CB -0.212 30.107 30.300 0.031 0.000 0.858 96 R HN 0.380 nan 8.270 nan 0.000 0.439 97 K N 0.110 120.314 120.400 -0.327 0.000 2.103 97 K HA -0.044 4.276 4.320 0.000 0.000 0.204 97 K C 2.010 178.307 176.600 -0.504 0.000 1.052 97 K CA 0.745 56.682 56.287 -0.584 0.000 0.945 97 K CB -0.180 31.637 32.500 -1.138 0.000 0.722 97 K HN 0.107 nan 8.250 nan 0.000 0.443 98 L N -0.178 120.779 121.223 -0.444 0.000 2.093 98 L HA -0.069 4.271 4.340 0.000 0.000 0.208 98 L C 2.083 178.606 176.870 -0.579 0.000 1.085 98 L CA 1.615 56.178 54.840 -0.462 0.000 0.755 98 L CB -1.062 40.634 42.059 -0.605 0.000 0.904 98 L HN 0.022 nan 8.230 nan 0.000 0.435 99 F N -0.564 119.136 119.950 -0.416 0.000 2.714 99 F HA 0.350 4.877 4.527 0.000 0.000 0.294 99 F C 1.762 177.228 175.800 -0.556 0.000 1.120 99 F CA 0.507 58.143 58.000 -0.606 0.000 1.398 99 F CB -0.239 38.065 39.000 -1.160 0.000 1.120 99 F HN 0.219 nan 8.300 nan 0.000 0.589 100 G N -0.202 108.431 108.800 -0.277 0.000 2.149 100 G HA2 -0.279 3.681 3.960 0.000 0.000 0.235 100 G HA3 -0.279 3.681 3.960 0.000 0.000 0.235 100 G C -0.333 174.530 174.900 -0.062 0.000 1.018 100 G CA -0.603 44.417 45.100 -0.133 0.000 0.728 100 G HN 0.142 nan 8.290 nan 0.000 0.508 101 Y N 0.608 120.868 120.300 -0.067 0.000 2.346 101 Y HA 0.510 5.060 4.550 0.000 0.000 0.330 101 Y C 1.472 177.326 175.900 -0.077 0.000 1.178 101 Y CA -0.553 57.470 58.100 -0.129 0.000 1.331 101 Y CB 0.508 38.849 38.460 -0.197 0.000 1.253 101 Y HN 0.311 nan 8.280 nan 0.000 0.529 102 G N 2.688 111.560 108.800 0.119 0.000 2.606 102 G HA2 0.254 4.214 3.960 0.000 0.000 0.252 102 G HA3 0.254 4.214 3.960 0.000 0.000 0.252 102 G C -1.889 173.035 174.900 0.039 0.000 1.206 102 G CA -1.226 43.908 45.100 0.056 0.000 0.861 102 G HN 0.465 nan 8.290 nan 0.000 0.561 103 P HA 0.037 nan 4.420 nan 0.000 0.230 103 P C 1.368 178.668 177.300 -0.001 0.000 1.158 103 P CA 1.076 64.179 63.100 0.006 0.000 0.769 103 P CB 0.441 32.141 31.700 0.001 0.000 0.807 104 T N -2.329 112.224 114.554 -0.002 0.000 2.978 104 T HA 0.079 4.429 4.350 0.000 0.000 0.248 104 T C 0.479 175.163 174.700 -0.027 0.000 1.018 104 T CA -0.176 61.916 62.100 -0.012 0.000 1.026 104 T CB -0.204 68.659 68.868 -0.008 0.000 1.032 104 T HN 0.153 nan 8.240 nan 0.000 0.485 105 E N 3.427 123.613 120.200 -0.024 0.000 2.608 105 E HA 0.031 4.381 4.350 0.000 0.000 0.259 105 E C -2.357 174.193 176.600 -0.084 0.000 0.951 105 E CA -0.902 55.476 56.400 -0.037 0.000 0.945 105 E CB 0.179 29.874 29.700 -0.007 0.000 0.916 105 E HN 0.253 nan 8.360 nan 0.000 0.477 106 P HA 0.034 nan 4.420 nan 0.000 0.268 106 P C -0.765 176.385 177.300 -0.250 0.000 1.205 106 P CA 0.338 63.331 63.100 -0.180 0.000 0.771 106 P CB 0.656 32.237 31.700 -0.199 0.000 0.858 107 L N 2.366 123.408 121.223 -0.301 0.000 2.505 107 L HA 0.288 4.628 4.340 0.000 0.000 0.266 107 L C -0.888 175.694 176.870 -0.480 0.000 0.954 107 L CA -0.494 54.108 54.840 -0.398 0.000 0.852 107 L CB 2.269 44.154 42.059 -0.291 0.000 1.282 107 L HN 0.298 nan 8.230 nan 0.000 0.403 108 Q N 3.689 123.088 119.800 -0.668 0.000 2.340 108 Q HA 0.508 4.848 4.340 0.000 0.000 0.268 108 Q C -1.454 174.199 176.000 -0.577 0.000 1.031 108 Q CA -0.361 55.028 55.803 -0.690 0.000 0.804 108 Q CB 2.843 30.773 28.738 -1.347 0.000 1.286 108 Q HN 0.388 nan 8.270 nan 0.000 0.448 109 F N 2.339 122.219 119.950 -0.116 0.000 2.443 109 F HA 0.529 5.056 4.527 0.000 0.000 0.335 109 F C 0.386 176.278 175.800 0.153 0.000 1.104 109 F CA -0.813 57.230 58.000 0.072 0.000 1.013 109 F CB 1.613 40.660 39.000 0.078 0.000 1.136 109 F HN 0.288 nan 8.300 nan 0.000 0.470 110 I N 3.175 123.934 120.570 0.316 0.000 2.534 110 I HA 0.543 4.713 4.170 0.000 0.000 0.286 110 I C -0.875 175.019 176.117 -0.371 0.000 1.094 110 I CA -0.476 60.864 61.300 0.067 0.000 1.055 110 I CB 1.039 39.096 38.000 0.095 0.000 1.225 110 I HN 0.654 nan 8.210 nan 0.000 0.435 111 A N 5.449 127.903 122.820 -0.611 0.000 2.445 111 A HA 0.523 4.843 4.320 0.000 0.000 0.242 111 A C 1.336 178.521 177.584 -0.665 0.000 1.075 111 A CA 0.575 51.966 52.037 -1.077 0.000 0.777 111 A CB 0.652 19.280 19.000 -0.620 0.000 1.013 111 A HN 1.098 nan 8.150 nan 0.000 0.493 112 A N 3.515 125.858 122.820 -0.795 0.000 1.883 112 A HA -0.061 4.260 4.320 0.000 0.000 0.217 112 A C 0.129 177.501 177.584 -0.353 0.000 1.186 112 A CA 1.923 53.542 52.037 -0.697 0.000 0.624 112 A CB -1.533 16.784 19.000 -1.139 0.000 0.822 112 A HN 0.692 nan 8.150 nan 0.000 0.444 113 P HA -0.137 nan 4.420 nan 0.000 0.222 113 P C 1.303 178.533 177.300 -0.117 0.000 1.147 113 P CA 1.884 64.896 63.100 -0.147 0.000 0.790 113 P CB -0.673 30.959 31.700 -0.114 0.000 0.780 114 T N -3.423 111.047 114.554 -0.140 0.000 3.160 114 T HA 0.058 4.408 4.350 0.000 0.000 0.257 114 T C 1.660 176.315 174.700 -0.075 0.000 1.147 114 T CA 0.197 62.242 62.100 -0.092 0.000 1.064 114 T CB -1.097 67.725 68.868 -0.078 0.000 0.949 114 T HN 0.039 nan 8.240 nan 0.000 0.526 115 L N -0.001 121.170 121.223 -0.087 0.000 2.478 115 L HA 0.272 4.612 4.340 0.000 0.000 0.223 115 L C 2.964 179.811 176.870 -0.037 0.000 1.140 115 L CA 0.518 55.324 54.840 -0.056 0.000 0.842 115 L CB -0.459 41.568 42.059 -0.053 0.000 0.953 115 L HN 0.412 nan 8.230 nan 0.000 0.452 116 A N -0.900 121.897 122.820 -0.040 0.000 1.930 116 A HA -0.109 4.211 4.320 0.000 0.000 0.217 116 A C 0.921 178.489 177.584 -0.026 0.000 1.175 116 A CA 0.805 52.826 52.037 -0.027 0.000 0.627 116 A CB -0.268 18.716 19.000 -0.026 0.000 0.815 116 A HN 0.256 nan 8.150 nan 0.000 0.443 117 D N -0.901 119.480 120.400 -0.032 0.000 2.399 117 D HA 0.123 4.763 4.640 0.000 0.000 0.241 117 D C 0.803 177.081 176.300 -0.035 0.000 1.133 117 D CA 0.184 54.164 54.000 -0.032 0.000 0.890 117 D CB 1.094 41.873 40.800 -0.035 0.000 1.201 117 D HN 0.459 nan 8.370 nan 0.000 0.432 118 Q N 1.600 121.378 119.800 -0.036 0.000 2.204 118 Q HA -0.012 4.328 4.340 0.000 0.000 0.198 118 Q C 1.848 177.811 176.000 -0.062 0.000 0.946 118 Q CA 0.722 56.500 55.803 -0.040 0.000 0.859 118 Q CB 0.064 28.782 28.738 -0.032 0.000 0.946 118 Q HN 0.589 nan 8.270 nan 0.000 0.474 119 A N -0.087 122.694 122.820 -0.064 0.000 2.024 119 A HA -0.141 4.180 4.320 0.000 0.000 0.220 119 A C 2.078 179.590 177.584 -0.120 0.000 1.164 119 A CA 1.531 53.516 52.037 -0.086 0.000 0.643 119 A CB -0.556 18.403 19.000 -0.068 0.000 0.806 119 A HN 0.300 nan 8.150 nan 0.000 0.451 120 V N -0.252 119.604 119.914 -0.097 0.000 2.323 120 V HA -0.194 3.926 4.120 0.000 0.000 0.244 120 V C 2.555 178.567 176.094 -0.136 0.000 1.041 120 V CA 1.909 64.143 62.300 -0.110 0.000 1.025 120 V CB -0.749 31.042 31.823 -0.053 0.000 0.656 120 V HN 0.513 nan 8.190 nan 0.000 0.451 121 R N 0.420 120.866 120.500 -0.091 0.000 2.120 121 R HA -0.145 4.195 4.340 0.000 0.000 0.234 121 R C 2.140 178.377 176.300 -0.105 0.000 1.123 121 R CA 1.703 57.760 56.100 -0.071 0.000 0.975 121 R CB -0.856 29.424 30.300 -0.033 0.000 0.866 121 R HN 0.762 nan 8.270 nan 0.000 0.446 122 D N -0.105 120.215 120.400 -0.133 0.000 2.183 122 D HA -0.023 4.617 4.640 0.000 0.000 0.203 122 D C 1.989 178.125 176.300 -0.272 0.000 0.969 122 D CA 1.009 54.913 54.000 -0.160 0.000 0.842 122 D CB -0.642 40.076 40.800 -0.136 0.000 0.957 122 D HN 0.396 nan 8.370 nan 0.000 0.484 123 G N 0.518 109.084 108.800 -0.390 0.000 2.404 123 G HA2 -0.104 3.856 3.960 0.000 0.000 0.215 123 G HA3 -0.104 3.856 3.960 0.000 0.000 0.215 123 G C 1.699 176.069 174.900 -0.884 0.000 1.174 123 G CA 1.043 45.676 45.100 -0.779 0.000 0.780 123 G HN 0.469 nan 8.290 nan 0.000 0.537 124 I N 1.867 122.173 120.570 -0.439 0.000 2.127 124 I HA -0.190 3.981 4.170 0.000 0.000 0.241 124 I C 3.421 179.509 176.117 -0.048 0.000 1.075 124 I CA 1.910 63.161 61.300 -0.082 0.000 1.334 124 I CB -1.674 36.338 38.000 0.021 0.000 1.040 124 I HN 0.335 nan 8.210 nan 0.000 0.405 125 R N 1.043 121.489 120.500 -0.089 0.000 2.103 125 R HA -0.210 4.130 4.340 0.000 0.000 0.242 125 R C 2.385 178.642 176.300 -0.072 0.000 1.142 125 R CA 2.313 58.382 56.100 -0.052 0.000 0.960 125 R CB -2.012 28.253 30.300 -0.058 0.000 0.858 125 R HN 0.628 nan 8.270 nan 0.000 0.439 126 E N -0.372 119.729 120.200 -0.166 0.000 2.051 126 E HA -0.167 4.183 4.350 0.000 0.000 0.192 126 E C 2.030 178.608 176.600 -0.037 0.000 0.991 126 E CA 1.195 57.500 56.400 -0.158 0.000 0.799 126 E CB -0.721 28.812 29.700 -0.278 0.000 0.748 126 E HN 0.815 nan 8.360 nan 0.000 0.449 127 W N -0.325 120.940 121.300 -0.059 0.000 2.358 127 W HA -0.001 4.659 4.660 0.000 0.000 0.303 127 W C 2.201 178.662 176.519 -0.097 0.000 1.208 127 W CA 0.975 58.272 57.345 -0.080 0.000 1.274 127 W CB -1.195 28.213 29.460 -0.086 0.000 1.138 127 W HN 0.316 nan 8.180 nan 0.000 0.515 128 L N 0.631 121.948 121.223 0.156 0.000 2.083 128 L HA -0.190 4.150 4.340 0.000 0.000 0.209 128 L C 1.637 178.515 176.870 0.014 0.000 1.083 128 L CA 1.994 56.867 54.840 0.056 0.000 0.752 128 L CB -1.208 40.883 42.059 0.053 0.000 0.899 128 L HN -0.200 nan 8.230 nan 0.000 0.433 129 D N -1.405 119.004 120.400 0.015 0.000 2.269 129 D HA -0.072 4.568 4.640 0.000 0.000 0.208 129 D C 2.084 178.379 176.300 -0.008 0.000 0.963 129 D CA 0.635 54.633 54.000 -0.004 0.000 0.864 129 D CB 0.108 40.899 40.800 -0.014 0.000 0.936 129 D HN 0.208 nan 8.370 nan 0.000 0.505 130 R N -0.907 119.597 120.500 0.007 0.000 2.276 130 R HA 0.183 4.523 4.340 0.000 0.000 0.196 130 R C 1.137 177.406 176.300 -0.051 0.000 0.961 130 R CA 0.709 56.807 56.100 -0.004 0.000 1.024 130 R CB 0.538 30.861 30.300 0.038 0.000 0.940 130 R HN 0.161 nan 8.270 nan 0.000 0.480 131 G N 1.033 109.785 108.800 -0.080 0.000 2.141 131 G HA2 -0.231 3.729 3.960 0.000 0.000 0.231 131 G HA3 -0.231 3.729 3.960 0.000 0.000 0.231 131 G C 0.158 174.864 174.900 -0.322 0.000 0.984 131 G CA -0.056 44.940 45.100 -0.174 0.000 0.660 131 G HN 0.122 nan 8.290 nan 0.000 0.525 132 V N 2.969 122.741 119.914 -0.236 0.000 2.572 132 V HA 0.206 4.326 4.120 0.000 0.000 0.291 132 V C 0.938 176.788 176.094 -0.406 0.000 1.039 132 V CA -0.604 61.496 62.300 -0.333 0.000 1.055 132 V CB 0.691 32.357 31.823 -0.262 0.000 0.969 132 V HN 0.359 nan 8.190 nan 0.000 0.482 133 H N 3.816 122.662 119.070 -0.374 0.000 2.955 133 H HA 0.201 4.757 4.556 0.000 0.000 0.290 133 H C -0.327 174.746 175.328 -0.425 0.000 1.047 133 H CA -0.147 55.641 56.048 -0.433 0.000 1.484 133 H CB 0.892 30.180 29.762 -0.790 0.000 1.501 133 H HN 0.365 nan 8.280 nan 0.000 0.521 134 V N 5.766 125.573 119.914 -0.178 0.000 2.328 134 V HA 0.121 4.241 4.120 0.000 0.000 0.278 134 V C 0.340 176.330 176.094 -0.173 0.000 1.021 134 V CA -0.664 61.533 62.300 -0.172 0.000 0.838 134 V CB 1.417 33.252 31.823 0.019 0.000 0.999 134 V HN 0.414 nan 8.190 nan 0.000 0.447 135 V N 4.358 124.093 119.914 -0.297 0.000 2.398 135 V HA 0.778 4.898 4.120 0.000 0.000 0.286 135 V C 0.472 176.609 176.094 0.071 0.000 1.026 135 V CA -0.462 61.742 62.300 -0.160 0.000 0.868 135 V CB 1.689 33.342 31.823 -0.284 0.000 0.982 135 V HN 0.940 nan 8.190 nan 0.000 0.443 136 A N 5.200 128.118 122.820 0.162 0.000 2.317 136 A HA 0.877 5.197 4.320 0.000 0.000 0.327 136 A C -0.929 176.810 177.584 0.257 0.000 1.178 136 A CA -0.487 51.626 52.037 0.127 0.000 0.817 136 A CB 0.737 19.791 19.000 0.089 0.000 1.189 136 A HN 0.989 nan 8.150 nan 0.000 0.489 137 Y N -1.050 119.242 120.300 -0.013 0.000 2.485 137 Y HA 0.801 5.351 4.550 0.000 0.000 0.345 137 Y C -1.362 174.407 175.900 -0.218 0.000 0.998 137 Y CA -1.878 56.239 58.100 0.029 0.000 1.059 137 Y CB 1.272 39.698 38.460 -0.055 0.000 1.234 137 Y HN 0.384 nan 8.280 nan 0.000 0.461 138 F N 3.169 123.215 119.950 0.161 0.000 2.430 138 F HA 0.374 4.901 4.527 0.000 0.000 0.362 138 F C -0.061 175.830 175.800 0.151 0.000 1.103 138 F CA -0.578 57.482 58.000 0.100 0.000 1.045 138 F CB 1.573 40.642 39.000 0.115 0.000 1.276 138 F HN 0.572 nan 8.300 nan 0.000 0.444 139 Q N 2.127 122.043 119.800 0.193 0.000 2.351 139 Q HA 0.426 4.766 4.340 0.000 0.000 0.273 139 Q C 0.843 176.946 176.000 0.172 0.000 1.077 139 Q CA 0.401 56.324 55.803 0.200 0.000 0.843 139 Q CB 2.051 30.827 28.738 0.064 0.000 1.367 139 Q HN 0.783 nan 8.270 nan 0.000 0.449 140 E N 2.685 122.996 120.200 0.185 0.000 2.033 140 E HA -0.228 4.122 4.350 0.000 0.000 0.199 140 E C 1.394 178.055 176.600 0.101 0.000 1.011 140 E CA 1.919 58.402 56.400 0.139 0.000 0.815 140 E CB -0.448 29.330 29.700 0.130 0.000 0.755 140 E HN 0.583 nan 8.360 nan 0.000 0.451 141 K N -0.358 120.098 120.400 0.093 0.000 2.211 141 K HA 0.118 4.438 4.320 0.000 0.000 0.203 141 K C 2.124 178.750 176.600 0.044 0.000 1.050 141 K CA 0.663 56.990 56.287 0.067 0.000 0.945 141 K CB -0.312 32.231 32.500 0.072 0.000 0.732 141 K HN 0.451 nan 8.250 nan 0.000 0.451 142 L N -0.758 120.486 121.223 0.035 0.000 2.195 142 L HA 0.063 4.403 4.340 0.000 0.000 0.210 142 L C 2.120 178.967 176.870 -0.039 0.000 1.167 142 L CA 0.951 55.776 54.840 -0.025 0.000 2.087 142 L CB -0.889 41.129 42.059 -0.068 0.000 1.781 142 L HN 0.101 nan 8.230 nan 0.000 0.963 143 G N -0.774 107.974 108.800 -0.087 0.000 3.061 143 G HA2 0.367 4.327 3.960 0.000 0.000 0.208 143 G HA3 0.367 4.327 3.960 0.000 0.000 0.208 143 G C 0.633 175.622 174.900 0.148 0.000 1.175 143 G CA 0.442 45.510 45.100 -0.053 0.000 0.812 143 G HN 0.785 nan 8.290 nan 0.000 0.523 144 G N -0.449 108.429 108.800 0.129 0.000 2.785 144 G HA2 -0.185 3.775 3.960 0.000 0.000 0.685 144 G HA3 -0.185 3.775 3.960 0.000 0.000 0.685 144 G C -0.330 174.698 174.900 0.214 0.000 1.480 144 G CA -0.526 44.664 45.100 0.151 0.000 0.915 144 G HN 0.432 nan 8.290 nan 0.000 0.576 145 E N -0.741 119.559 120.200 0.167 0.000 2.349 145 E HA 0.574 4.924 4.350 0.000 0.000 0.262 145 E C 0.403 177.080 176.600 0.128 0.000 1.088 145 E CA -0.363 56.144 56.400 0.177 0.000 0.899 145 E CB 0.931 30.711 29.700 0.134 0.000 1.044 145 E HN 0.434 nan 8.360 nan 0.000 0.420 146 L N 0.989 122.289 121.223 0.128 0.000 2.354 146 L HA 0.430 4.770 4.340 0.000 0.000 0.269 146 L C -0.618 176.235 176.870 -0.028 0.000 1.005 146 L CA -0.588 54.278 54.840 0.043 0.000 0.819 146 L CB 2.076 44.132 42.059 -0.005 0.000 1.311 146 L HN 0.473 nan 8.230 nan 0.000 0.423 147 S N 2.025 117.677 115.700 -0.081 0.000 2.536 147 S HA 0.630 5.100 4.470 0.000 0.000 0.287 147 S C -0.523 174.022 174.600 -0.093 0.000 1.101 147 S CA -0.700 57.391 58.200 -0.181 0.000 0.950 147 S CB 2.010 65.130 63.200 -0.132 0.000 1.056 147 S HN 0.503 nan 8.310 nan 0.000 0.481 148 I N 0.578 121.094 120.570 -0.091 0.000 2.428 148 I HA 0.514 4.684 4.170 0.000 0.000 0.289 148 I C 0.362 176.482 176.117 0.005 0.000 1.019 148 I CA -0.559 60.775 61.300 0.055 0.000 1.351 148 I CB 0.871 39.005 38.000 0.223 0.000 1.412 148 I HN 0.575 nan 8.210 nan 0.000 0.513 149 S N 3.141 118.850 115.700 0.016 0.000 2.565 149 S HA 0.508 4.978 4.470 0.000 0.000 0.276 149 S C 0.252 174.845 174.600 -0.011 0.000 1.326 149 S CA -0.796 57.397 58.200 -0.012 0.000 1.045 149 S CB 1.035 64.232 63.200 -0.005 0.000 0.918 149 S HN 0.942 nan 8.310 nan 0.000 0.505 150 K N 1.516 121.887 120.400 -0.048 0.000 2.368 150 K HA 0.514 4.834 4.320 0.000 0.000 0.282 150 K C 0.667 177.256 176.600 -0.017 0.000 1.035 150 K CA -0.050 56.205 56.287 -0.055 0.000 0.973 150 K CB -0.475 31.969 32.500 -0.094 0.000 0.957 150 K HN 1.024 nan 8.250 nan 0.000 0.474 151 T N -2.853 111.704 114.554 0.005 0.000 2.844 151 T HA 0.262 4.612 4.350 0.000 0.000 0.274 151 T C 0.955 175.664 174.700 0.015 0.000 0.991 151 T CA 0.157 62.268 62.100 0.018 0.000 0.983 151 T CB 1.111 70.003 68.868 0.039 0.000 1.310 151 T HN 0.626 nan 8.240 nan 0.000 0.596 152 D N 0.145 120.556 120.400 0.020 0.000 2.172 152 D HA -0.149 4.491 4.640 0.000 0.000 0.196 152 D C 1.149 177.466 176.300 0.028 0.000 0.999 152 D CA 1.547 55.558 54.000 0.019 0.000 0.856 152 D CB -0.084 40.728 40.800 0.020 0.000 0.934 152 D HN 0.491 nan 8.370 nan 0.000 0.453 153 S N -1.093 114.634 115.700 0.045 0.000 2.730 153 S HA 0.145 4.615 4.470 0.000 0.000 0.244 153 S C -0.188 174.475 174.600 0.106 0.000 1.022 153 S CA -0.413 57.827 58.200 0.065 0.000 1.014 153 S CB 0.960 64.198 63.200 0.064 0.000 0.963 153 S HN 0.364 nan 8.310 nan 0.000 0.540 154 S N 1.501 117.257 115.700 0.093 0.000 2.537 154 S HA 0.721 5.191 4.470 0.000 0.000 0.270 154 S C -3.480 171.120 174.600 0.001 0.000 1.142 154 S CA -1.380 56.898 58.200 0.130 0.000 0.870 154 S CB 2.300 65.639 63.200 0.232 0.000 1.112 154 S HN -0.020 nan 8.310 nan 0.000 0.466 155 P HA 0.451 nan 4.420 nan 0.000 0.284 155 P C -0.919 176.114 177.300 -0.446 0.000 1.287 155 P CA -0.590 62.316 63.100 -0.322 0.000 0.824 155 P CB 0.645 32.053 31.700 -0.486 0.000 1.180 156 E N -0.035 119.895 120.200 -0.449 0.000 2.338 156 E HA 0.307 4.657 4.350 0.000 0.000 0.272 156 E C -0.867 175.326 176.600 -0.680 0.000 1.029 156 E CA 0.209 56.375 56.400 -0.391 0.000 0.872 156 E CB 0.227 29.775 29.700 -0.254 0.000 1.015 156 E HN 0.348 nan 8.360 nan 0.000 0.417 157 F N 0.747 120.566 119.950 -0.219 0.000 2.556 157 F HA 0.201 4.728 4.527 0.000 0.000 0.314 157 F C 0.120 175.595 175.800 -0.542 0.000 1.106 157 F CA -0.855 56.957 58.000 -0.314 0.000 0.911 157 F CB 1.948 40.777 39.000 -0.285 0.000 1.190 157 F HN 0.297 nan 8.300 nan 0.000 0.448 158 S N 1.839 117.390 115.700 -0.247 0.000 2.509 158 S HA 0.760 5.230 4.470 0.000 0.000 0.297 158 S C -1.141 173.255 174.600 -0.339 0.000 1.118 158 S CA -0.679 57.298 58.200 -0.371 0.000 1.074 158 S CB 1.059 64.186 63.200 -0.121 0.000 1.038 158 S HN 0.315 nan 8.310 nan 0.000 0.498 159 F N 1.654 121.688 119.950 0.140 0.000 2.415 159 F HA 0.395 4.922 4.527 0.000 0.000 0.348 159 F C 1.209 177.114 175.800 0.175 0.000 1.119 159 F CA -1.313 56.770 58.000 0.139 0.000 1.069 159 F CB 0.690 39.791 39.000 0.167 0.000 1.124 159 F HN 0.490 nan 8.300 nan 0.000 0.472 160 D N 1.526 122.108 120.400 0.304 0.000 2.116 160 D HA -0.194 4.446 4.640 0.000 0.000 0.193 160 D C -0.136 176.521 176.300 0.595 0.000 0.998 160 D CA 1.962 56.147 54.000 0.307 0.000 0.836 160 D CB 0.036 40.896 40.800 0.100 0.000 0.951 160 D HN 0.332 nan 8.370 nan 0.000 0.449 161 W N 0.435 121.854 121.300 0.198 0.000 2.619 161 W HA 0.344 5.004 4.660 0.000 0.000 0.327 161 W C -0.618 176.066 176.519 0.274 0.000 1.027 161 W CA -0.971 56.510 57.345 0.226 0.000 1.233 161 W CB 0.807 30.346 29.460 0.132 0.000 1.370 161 W HN -0.452 nan 8.180 nan 0.000 0.453 162 T N 5.106 119.985 114.554 0.540 0.000 2.753 162 T HA 0.509 4.859 4.350 0.000 0.000 0.297 162 T C -0.045 174.968 174.700 0.521 0.000 0.981 162 T CA -0.480 61.890 62.100 0.449 0.000 0.956 162 T CB 0.186 69.264 68.868 0.350 0.000 0.936 162 T HN 0.047 nan 8.240 nan 0.000 0.463 163 L N 3.100 124.610 121.223 0.478 0.000 2.257 163 L HA 0.659 4.999 4.340 0.000 0.000 0.290 163 L C 0.418 177.632 176.870 0.573 0.000 1.044 163 L CA -0.810 54.364 54.840 0.557 0.000 0.810 163 L CB 0.769 43.191 42.059 0.604 0.000 1.193 163 L HN 0.625 nan 8.230 nan 0.000 0.425 164 A N 3.268 126.371 122.820 0.472 0.000 2.273 164 A HA 0.316 4.636 4.320 0.000 0.000 0.315 164 A C -0.133 177.569 177.584 0.197 0.000 1.256 164 A CA -0.518 51.739 52.037 0.367 0.000 0.851 164 A CB 0.621 19.835 19.000 0.358 0.000 1.172 164 A HN 0.738 nan 8.150 nan 0.000 0.508 165 E N 3.107 123.377 120.200 0.118 0.000 1.944 165 E HA 0.274 4.624 4.350 0.000 0.000 0.272 165 E C -0.558 176.062 176.600 0.033 0.000 1.195 165 E CA -0.200 56.160 56.400 -0.068 0.000 0.926 165 E CB 0.290 29.884 29.700 -0.176 0.000 1.051 165 E HN 0.477 nan 8.360 nan 0.000 0.404 166 V N 4.633 124.565 119.914 0.030 0.000 2.599 166 V HA -0.080 4.040 4.120 0.000 0.000 0.300 166 V C 1.293 177.414 176.094 0.044 0.000 1.034 166 V CA 0.794 63.126 62.300 0.054 0.000 1.115 166 V CB 1.141 32.999 31.823 0.058 0.000 0.934 166 V HN 0.798 nan 8.190 nan 0.000 0.485 167 E N 2.516 122.748 120.200 0.053 0.000 2.332 167 E HA 0.169 4.519 4.350 0.000 0.000 0.202 167 E C 0.469 177.096 176.600 0.044 0.000 0.877 167 E CA 0.228 56.657 56.400 0.048 0.000 0.979 167 E CB 0.817 30.549 29.700 0.054 0.000 0.969 167 E HN 0.707 nan 8.360 nan 0.000 0.495 168 S N -0.328 115.400 115.700 0.047 0.000 2.607 168 S HA 0.441 4.911 4.470 0.000 0.000 0.273 168 S C -0.231 174.398 174.600 0.047 0.000 1.148 168 S CA -0.788 57.441 58.200 0.047 0.000 0.833 168 S CB 1.881 65.103 63.200 0.036 0.000 1.130 168 S HN 0.261 nan 8.310 nan 0.000 0.470 169 I N 0.315 120.919 120.570 0.057 0.000 5.007 169 I HA 0.088 4.258 4.170 0.000 0.000 0.323 169 I C 1.158 177.312 176.117 0.062 0.000 1.195 169 I CA 0.331 61.662 61.300 0.053 0.000 1.407 169 I CB -0.427 37.606 38.000 0.056 0.000 1.544 169 I HN 0.824 nan 8.210 nan 0.000 0.505 170 Y N 4.029 124.326 120.300 -0.004 0.000 2.109 170 Y HA 0.030 4.580 4.550 0.000 0.000 0.285 170 Y C -0.595 175.303 175.900 -0.003 0.000 1.131 170 Y CA 1.956 60.050 58.100 -0.009 0.000 1.121 170 Y CB -2.115 36.336 38.460 -0.014 0.000 0.987 170 Y HN 0.119 nan 8.280 nan 0.000 0.495 171 P HA -0.014 nan 4.420 nan 0.000 0.212 171 P C -0.582 176.509 177.300 -0.349 0.000 1.180 171 P CA 2.164 64.835 63.100 -0.716 0.000 0.906 171 P CB -0.195 31.295 31.700 -0.350 0.000 0.782 172 V N -7.555 112.252 119.914 -0.177 0.000 3.147 172 V HA 0.571 4.691 4.120 0.000 0.000 0.306 172 V C -3.117 172.956 176.094 -0.035 0.000 1.209 172 V CA -2.953 59.293 62.300 -0.091 0.000 1.023 172 V CB 1.264 33.045 31.823 -0.069 0.000 1.059 172 V HN -0.248 nan 8.190 nan 0.000 0.435 173 P HA 0.432 nan 4.420 nan 0.000 0.267 173 P C -1.081 176.235 177.300 0.026 0.000 1.205 173 P CA 0.231 63.345 63.100 0.024 0.000 0.765 173 P CB 0.436 32.161 31.700 0.042 0.000 0.828 174 K N 3.834 124.257 120.400 0.039 0.000 2.513 174 K HA 0.588 4.908 4.320 0.000 0.000 0.251 174 K C -1.102 175.535 176.600 0.062 0.000 0.939 174 K CA -0.743 55.569 56.287 0.043 0.000 0.793 174 K CB 1.066 33.586 32.500 0.033 0.000 1.241 174 K HN 0.401 nan 8.250 nan 0.000 0.431 175 I N 0.635 121.250 120.570 0.074 0.000 2.608 175 I HA 0.558 4.728 4.170 0.000 0.000 0.295 175 I C 0.403 176.584 176.117 0.106 0.000 1.049 175 I CA -0.722 60.636 61.300 0.097 0.000 1.063 175 I CB 1.417 39.493 38.000 0.126 0.000 1.248 175 I HN 0.694 nan 8.210 nan 0.000 0.424 176 K N 6.286 126.751 120.400 0.109 0.000 2.021 176 K HA 0.191 4.511 4.320 0.000 0.000 0.205 176 K C 1.116 177.801 176.600 0.142 0.000 1.047 176 K CA 1.490 57.843 56.287 0.109 0.000 0.943 176 K CB 0.047 32.605 32.500 0.096 0.000 0.725 176 K HN 0.888 nan 8.250 nan 0.000 0.439 177 R N -1.860 118.753 120.500 0.189 0.000 2.733 177 R HA 0.534 4.874 4.340 0.000 0.000 0.272 177 R C -1.480 175.048 176.300 0.380 0.000 1.029 177 R CA -0.788 55.452 56.100 0.232 0.000 0.888 177 R CB 0.685 31.077 30.300 0.153 0.000 1.251 177 R HN 0.449 nan 8.270 nan 0.000 0.464 178 Y N -1.702 118.731 120.300 0.222 0.000 2.570 178 Y HA 0.852 5.402 4.550 0.000 0.000 0.345 178 Y C -0.575 175.370 175.900 0.075 0.000 1.014 178 Y CA -0.941 57.307 58.100 0.246 0.000 1.063 178 Y CB 1.944 40.477 38.460 0.122 0.000 1.272 178 Y HN 0.913 nan 8.280 nan 0.000 0.477 179 G N 0.611 109.511 108.800 0.166 0.000 2.473 179 G HA2 0.612 4.572 3.960 0.000 0.000 0.321 179 G HA3 0.612 4.572 3.960 0.000 0.000 0.321 179 G C -2.006 172.900 174.900 0.009 0.000 1.200 179 G CA -1.201 43.767 45.100 -0.220 0.000 0.963 179 G HN 0.675 nan 8.290 nan 0.000 0.483 180 V N 1.146 121.003 119.914 -0.096 0.000 2.483 180 V HA 0.468 4.588 4.120 0.000 0.000 0.297 180 V C -0.895 175.216 176.094 0.029 0.000 1.027 180 V CA -0.626 61.626 62.300 -0.081 0.000 0.855 180 V CB 1.407 33.038 31.823 -0.318 0.000 0.995 180 V HN 0.598 nan 8.190 nan 0.000 0.424 181 L N 4.192 125.475 121.223 0.100 0.000 2.333 181 L HA 0.719 5.059 4.340 0.000 0.000 0.280 181 L C -0.427 176.324 176.870 -0.198 0.000 1.004 181 L CA -0.162 54.665 54.840 -0.022 0.000 0.820 181 L CB 1.894 43.940 42.059 -0.021 0.000 1.247 181 L HN 0.702 nan 8.230 nan 0.000 0.416 182 E N 3.483 123.436 120.200 -0.412 0.000 2.187 182 E HA 0.610 4.960 4.350 0.000 0.000 0.268 182 E C -1.376 174.937 176.600 -0.479 0.000 0.896 182 E CA -0.203 55.845 56.400 -0.586 0.000 0.766 182 E CB 1.346 30.272 29.700 -1.290 0.000 1.142 182 E HN 0.452 nan 8.360 nan 0.000 0.408 183 I N 3.530 123.891 120.570 -0.349 0.000 2.404 183 I HA 0.267 4.437 4.170 0.000 0.000 0.293 183 I C -0.492 175.588 176.117 -0.061 0.000 0.992 183 I CA -0.863 60.300 61.300 -0.229 0.000 1.149 183 I CB 1.714 39.513 38.000 -0.335 0.000 1.315 183 I HN 0.328 nan 8.210 nan 0.000 0.446 184 Q N 4.512 124.326 119.800 0.024 0.000 2.303 184 Q HA 0.456 4.796 4.340 0.000 0.000 0.257 184 Q C -0.127 175.909 176.000 0.060 0.000 0.941 184 Q CA -0.371 55.480 55.803 0.082 0.000 0.931 184 Q CB 1.525 30.339 28.738 0.127 0.000 1.215 184 Q HN 0.761 nan 8.270 nan 0.000 0.437 188 F N -0.495 119.353 119.950 -0.170 0.000 2.575 188 F HA 0.642 5.169 4.527 0.000 0.000 0.330 188 F C 1.008 176.691 175.800 -0.195 0.000 1.056 188 F CA -0.890 56.997 58.000 -0.188 0.000 0.964 188 F CB 1.268 40.223 39.000 -0.076 0.000 1.258 188 F HN 0.628 nan 8.300 nan 0.000 0.484 189 H N 1.401 120.446 119.070 -0.042 0.000 2.266 189 H HA 0.178 4.734 4.556 0.000 0.000 0.308 189 H C 1.621 176.943 175.328 -0.010 0.000 1.057 189 H CA 1.654 57.685 56.048 -0.027 0.000 1.330 189 H CB -0.163 29.581 29.762 -0.030 0.000 1.400 189 H HN 0.762 nan 8.280 nan 0.000 0.503 190 G N -0.512 108.370 108.800 0.138 0.000 2.535 190 G HA2 0.444 4.404 3.960 0.000 0.000 0.303 190 G HA3 0.444 4.404 3.960 0.000 0.000 0.303 190 G C -0.111 174.828 174.900 0.066 0.000 1.237 190 G CA 0.216 45.371 45.100 0.091 0.000 0.986 190 G HN 0.565 nan 8.290 nan 0.000 0.494 191 S N -2.304 113.434 115.700 0.064 0.000 2.585 191 S HA 0.486 4.956 4.470 0.000 0.000 0.273 191 S C 0.678 175.305 174.600 0.045 0.000 1.339 191 S CA 0.236 58.455 58.200 0.031 0.000 1.028 191 S CB 0.012 63.204 63.200 -0.015 0.000 0.906 191 S HN 1.689 nan 8.310 nan 0.000 0.528 192 Y N -0.192 120.121 120.300 0.022 0.000 2.493 192 Y HA 0.486 5.036 4.550 0.000 0.000 0.275 192 Y C 2.093 178.000 175.900 0.012 0.000 1.183 192 Y CA 0.742 58.864 58.100 0.036 0.000 1.258 192 Y CB -1.815 36.670 38.460 0.042 0.000 1.108 192 Y HN 1.041 nan 8.280 nan 0.000 0.521 193 K N -0.084 120.274 120.400 -0.070 0.000 2.097 193 K HA -0.174 4.146 4.320 0.000 0.000 0.206 193 K C 1.646 178.163 176.600 -0.138 0.000 1.049 193 K CA 1.756 57.965 56.287 -0.131 0.000 0.933 193 K CB -1.266 31.103 32.500 -0.218 0.000 0.717 193 K HN 0.915 nan 8.250 nan 0.000 0.442 194 H N -0.286 118.794 119.070 0.016 0.000 2.387 194 H HA 0.180 4.736 4.556 0.000 0.000 0.299 194 H C 2.574 177.904 175.328 0.003 0.000 1.090 194 H CA 1.392 57.444 56.048 0.007 0.000 1.332 194 H CB 0.098 29.858 29.762 -0.004 0.000 1.386 194 H HN 0.558 nan 8.280 nan 0.000 0.516 195 A N 0.398 123.285 122.820 0.111 0.000 1.898 195 A HA -0.066 4.254 4.320 0.000 0.000 0.214 195 A C 2.515 180.113 177.584 0.023 0.000 1.183 195 A CA 1.166 53.233 52.037 0.049 0.000 0.622 195 A CB -0.657 18.363 19.000 0.033 0.000 0.824 195 A HN 0.225 nan 8.150 nan 0.000 0.444 196 V N 0.095 120.037 119.914 0.047 0.000 2.295 196 V HA -0.180 3.940 4.120 0.000 0.000 0.246 196 V C 2.827 178.968 176.094 0.079 0.000 1.049 196 V CA 1.998 64.350 62.300 0.085 0.000 1.024 196 V CB -1.391 30.508 31.823 0.126 0.000 0.648 196 V HN 0.601 nan 8.190 nan 0.000 0.447 197 G N -0.441 108.393 108.800 0.057 0.000 2.446 197 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 197 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 197 G C 1.777 176.707 174.900 0.051 0.000 1.168 197 G CA 1.140 46.273 45.100 0.055 0.000 0.771 197 G HN 0.613 nan 8.290 nan 0.000 0.551 198 A N 0.637 123.482 122.820 0.041 0.000 1.877 198 A HA 0.198 4.518 4.320 0.000 0.000 0.216 198 A C 2.744 180.332 177.584 0.007 0.000 1.186 198 A CA 2.544 54.598 52.037 0.028 0.000 0.620 198 A CB -0.789 18.228 19.000 0.028 0.000 0.822 198 A HN 1.009 nan 8.150 nan 0.000 0.443 199 I N -0.520 120.030 120.570 -0.034 0.000 2.546 199 I HA -0.114 4.056 4.170 0.000 0.000 0.255 199 I C 2.067 178.179 176.117 -0.009 0.000 1.163 199 I CA 2.661 63.900 61.300 -0.102 0.000 1.457 199 I CB -1.315 36.478 38.000 -0.346 0.000 1.092 199 I HN 0.500 nan 8.210 nan 0.000 0.434 200 D N 0.269 120.711 120.400 0.069 0.000 2.097 200 D HA -0.114 4.526 4.640 0.000 0.000 0.197 200 D C 1.931 178.289 176.300 0.097 0.000 0.984 200 D CA 1.540 55.626 54.000 0.143 0.000 0.826 200 D CB -0.174 40.718 40.800 0.152 0.000 0.973 200 D HN 0.617 nan 8.370 nan 0.000 0.460 201 I N 0.547 121.156 120.570 0.066 0.000 2.179 201 I HA -0.251 3.919 4.170 0.000 0.000 0.242 201 I C 2.486 178.630 176.117 0.045 0.000 1.088 201 I CA 1.136 62.467 61.300 0.051 0.000 1.357 201 I CB -0.386 37.638 38.000 0.041 0.000 1.051 201 I HN 0.021 nan 8.210 nan 0.000 0.409 202 A N 0.758 123.600 122.820 0.038 0.000 1.908 202 A HA -0.223 4.097 4.320 0.000 0.000 0.218 202 A C 2.389 179.998 177.584 0.042 0.000 1.181 202 A CA 1.682 53.738 52.037 0.031 0.000 0.627 202 A CB -0.921 18.089 19.000 0.017 0.000 0.818 202 A HN 0.466 nan 8.150 nan 0.000 0.445 203 L N 0.075 121.335 121.223 0.063 0.000 2.046 203 L HA -0.152 4.188 4.340 0.000 0.000 0.208 203 L C 2.381 179.288 176.870 0.063 0.000 1.077 203 L CA 2.092 56.983 54.840 0.085 0.000 0.747 203 L CB -0.053 42.100 42.059 0.157 0.000 0.896 203 L HN 0.385 nan 8.230 nan 0.000 0.432 204 V N -4.114 115.834 119.914 0.058 0.000 2.922 204 V HA 0.235 4.356 4.120 0.000 0.000 0.242 204 V C 1.412 177.524 176.094 0.031 0.000 1.094 204 V CA 0.874 63.199 62.300 0.041 0.000 1.106 204 V CB -0.865 30.982 31.823 0.041 0.000 0.799 204 V HN 0.294 nan 8.190 nan 0.000 0.474 205 E N 1.055 121.275 120.200 0.033 0.000 2.127 205 E HA 0.578 4.928 4.350 0.000 0.000 0.262 205 E C 0.482 177.097 176.600 0.024 0.000 1.144 205 E CA 0.116 56.532 56.400 0.026 0.000 1.144 205 E CB -0.263 29.453 29.700 0.026 0.000 1.297 205 E HN 1.658 nan 8.360 nan 0.000 0.469 206 G N -0.683 108.130 108.800 0.022 0.000 2.362 206 G HA2 0.496 4.456 3.960 0.000 0.000 0.189 206 G HA3 0.496 4.456 3.960 0.000 0.000 0.189 206 G C 0.048 174.960 174.900 0.019 0.000 1.374 206 G CA -0.218 44.894 45.100 0.020 0.000 1.140 206 G HN 1.361 nan 8.290 nan 0.000 0.611 207 I N 0.985 121.564 120.570 0.015 0.000 2.836 207 I HA 0.709 4.879 4.170 0.000 0.000 0.285 207 I C 1.063 177.188 176.117 0.013 0.000 1.174 207 I CA 1.299 62.607 61.300 0.013 0.000 1.405 207 I CB 0.545 38.551 38.000 0.009 0.000 1.385 207 I HN 1.989 nan 8.210 nan 0.000 0.594 213 L N 0.966 122.196 121.223 0.013 0.000 2.072 213 L HA 0.277 4.617 4.340 0.000 0.000 0.205 213 L C 0.024 176.901 176.870 0.011 0.000 1.079 213 L CA 1.998 56.844 54.840 0.009 0.000 0.752 213 L CB -2.726 39.338 42.059 0.008 0.000 0.906 213 L HN 0.347 nan 8.230 nan 0.000 0.436 214 P HA 0.114 nan 4.420 nan 0.000 0.259 214 P C 0.374 177.688 177.300 0.023 0.000 1.211 214 P CA 1.314 64.427 63.100 0.021 0.000 0.810 214 P CB 0.291 32.005 31.700 0.023 0.000 0.815 215 T N 0.993 115.559 114.554 0.020 0.000 3.177 215 T HA 0.208 4.558 4.350 0.000 0.000 0.262 215 T C -1.301 173.414 174.700 0.026 0.000 0.959 215 T CA 0.009 62.117 62.100 0.014 0.000 0.996 215 T CB -1.116 67.745 68.868 -0.012 0.000 1.185 215 T HN 0.144 nan 8.240 nan 0.000 0.486 216 P HA 0.460 nan 4.420 nan 0.000 0.203 216 P C 1.823 179.159 177.300 0.059 0.000 1.206 216 P CA 1.221 64.343 63.100 0.036 0.000 0.896 216 P CB -0.556 31.158 31.700 0.023 0.000 0.728 217 A N -0.048 122.801 122.820 0.048 0.000 1.872 217 A HA 0.046 4.366 4.320 0.000 0.000 0.214 217 A C 2.469 180.086 177.584 0.056 0.000 1.187 217 A CA 2.037 54.104 52.037 0.051 0.000 0.614 217 A CB -1.898 17.124 19.000 0.037 0.000 0.826 217 A HN 0.310 nan 8.150 nan 0.000 0.442 218 G N -0.869 107.959 108.800 0.047 0.000 2.453 218 G HA2 -0.107 3.853 3.960 0.000 0.000 0.215 218 G HA3 -0.107 3.853 3.960 0.000 0.000 0.215 218 G C 1.807 176.742 174.900 0.059 0.000 1.201 218 G CA 2.377 47.503 45.100 0.044 0.000 0.784 218 G HN 0.775 nan 8.290 nan 0.000 0.545 219 R N 0.497 121.040 120.500 0.073 0.000 2.066 219 R HA 0.378 4.718 4.340 0.000 0.000 0.232 219 R C 2.914 179.325 176.300 0.185 0.000 1.131 219 R CA 2.022 58.184 56.100 0.103 0.000 0.955 219 R CB -1.395 28.962 30.300 0.095 0.000 0.851 219 R HN 0.630 nan 8.270 nan 0.000 0.432 220 A N 0.933 123.888 122.820 0.225 0.000 1.908 220 A HA 0.160 4.480 4.320 0.000 0.000 0.218 220 A C 2.814 180.530 177.584 0.220 0.000 1.181 220 A CA 2.237 54.507 52.037 0.387 0.000 0.627 220 A CB -0.907 18.294 19.000 0.335 0.000 0.818 220 A HN 0.972 nan 8.150 nan 0.000 0.445 221 A N -0.517 122.374 122.820 0.118 0.000 1.873 221 A HA 0.169 4.489 4.320 0.000 0.000 0.215 221 A C 2.506 180.110 177.584 0.034 0.000 1.186 221 A CA 2.517 54.585 52.037 0.052 0.000 0.616 221 A CB -1.283 17.741 19.000 0.041 0.000 0.823 221 A HN 1.292 nan 8.150 nan 0.000 0.442 222 L N -1.111 120.141 121.223 0.049 0.000 2.079 222 L HA -0.095 4.245 4.340 0.000 0.000 0.210 222 L C 2.562 179.446 176.870 0.023 0.000 1.081 222 L CA 3.004 57.860 54.840 0.028 0.000 0.752 222 L CB -1.881 40.185 42.059 0.012 0.000 0.896 222 L HN 0.483 nan 8.230 nan 0.000 0.433 223 S N -0.971 114.771 115.700 0.071 0.000 2.593 223 S HA 0.326 4.797 4.470 0.000 0.000 0.217 223 S C 1.256 175.758 174.600 -0.163 0.000 0.966 223 S CA 0.552 58.788 58.200 0.059 0.000 0.914 223 S CB -0.567 62.849 63.200 0.360 0.000 0.776 223 S HN 0.996 nan 8.310 nan 0.000 0.523 224 K N 1.609 121.911 120.400 -0.163 0.000 2.488 224 K HA 0.705 5.025 4.320 0.000 0.000 0.255 224 K C 0.489 177.009 176.600 -0.133 0.000 1.036 224 K CA 0.015 56.158 56.287 -0.240 0.000 0.990 224 K CB -1.058 31.337 32.500 -0.174 0.000 1.304 224 K HN 0.650 nan 8.250 nan 0.000 0.505 228 G N 0.937 109.777 108.800 0.068 0.000 2.611 228 G HA2 0.443 4.403 3.960 0.000 0.000 0.273 228 G HA3 0.443 4.403 3.960 0.000 0.000 0.273 228 G C -2.341 172.546 174.900 -0.021 0.000 1.305 228 G CA -0.610 44.515 45.100 0.042 0.000 1.010 228 G HN 0.226 nan 8.290 nan 0.000 0.509 229 P HA 0.112 nan 4.420 nan 0.000 0.282 229 P C -0.566 176.505 177.300 -0.381 0.000 1.249 229 P CA -0.629 62.225 63.100 -0.411 0.000 0.806 229 P CB 0.956 32.130 31.700 -0.878 0.000 0.984 230 N N 2.799 121.207 118.700 -0.487 0.000 2.671 230 N HA 0.056 4.796 4.740 0.000 0.000 0.274 230 N C 0.750 176.108 175.510 -0.254 0.000 1.188 230 N CA -0.220 52.562 53.050 -0.447 0.000 1.065 230 N CB -0.228 37.957 38.487 -0.504 0.000 1.415 230 N HN 0.365 nan 8.380 nan 0.000 0.511 231 L N 1.816 122.926 121.223 -0.189 0.000 2.622 231 L HA -0.096 4.244 4.340 0.000 0.000 0.233 231 L C 2.288 179.144 176.870 -0.022 0.000 1.156 231 L CA 0.184 54.942 54.840 -0.137 0.000 0.866 231 L CB -0.223 41.769 42.059 -0.113 0.000 0.980 231 L HN 0.519 nan 8.230 nan 0.000 0.448 232 S N -0.638 115.053 115.700 -0.015 0.000 2.368 232 S HA -0.119 4.351 4.470 0.000 0.000 0.224 232 S C 1.421 176.051 174.600 0.050 0.000 1.029 232 S CA 1.055 59.273 58.200 0.031 0.000 0.988 232 S CB -0.314 62.904 63.200 0.030 0.000 0.838 232 S HN 0.415 nan 8.310 nan 0.000 0.462 233 N N 1.606 120.322 118.700 0.026 0.000 2.268 233 N HA 0.184 4.924 4.740 0.000 0.000 0.204 233 N C 1.435 176.993 175.510 0.080 0.000 1.124 233 N CA 0.520 53.597 53.050 0.045 0.000 0.838 233 N CB 0.314 38.815 38.487 0.023 0.000 0.994 233 N HN 0.525 nan 8.380 nan 0.000 0.489 234 V N -2.269 117.709 119.914 0.107 0.000 2.392 234 V HA -0.153 3.967 4.120 0.000 0.000 0.249 234 V C 1.539 177.840 176.094 0.346 0.000 1.059 234 V CA 1.569 63.987 62.300 0.196 0.000 1.051 234 V CB -0.637 31.314 31.823 0.212 0.000 0.658 234 V HN 0.219 nan 8.190 nan 0.000 0.455 235 F N 0.956 120.870 119.950 -0.061 0.000 2.699 235 F HA 0.271 4.798 4.527 0.000 0.000 0.295 235 F C 2.230 177.916 175.800 -0.191 0.000 1.052 235 F CA 0.318 58.153 58.000 -0.275 0.000 1.239 235 F CB 0.187 38.573 39.000 -1.024 0.000 1.018 235 F HN -0.063 nan 8.300 nan 0.000 0.627 236 K N 0.849 121.251 120.400 0.003 0.000 2.057 236 K HA -0.117 4.203 4.320 0.000 0.000 0.207 236 K C 2.079 178.673 176.600 -0.010 0.000 1.049 236 K CA 1.700 57.993 56.287 0.011 0.000 0.931 236 K CB -1.486 31.055 32.500 0.068 0.000 0.714 236 K HN 0.333 nan 8.250 nan 0.000 0.440 237 R N 1.581 122.088 120.500 0.012 0.000 2.235 237 R HA 0.025 4.365 4.340 0.000 0.000 0.213 237 R C 2.104 178.425 176.300 0.036 0.000 1.059 237 R CA 1.659 57.780 56.100 0.035 0.000 0.997 237 R CB -1.248 29.082 30.300 0.050 0.000 0.884 237 R HN 0.442 nan 8.270 nan 0.000 0.462 238 T N -0.748 113.786 114.554 -0.034 0.000 3.015 238 T HA 0.143 4.493 4.350 0.000 0.000 0.250 238 T C 1.314 175.850 174.700 -0.274 0.000 1.057 238 T CA 0.297 62.368 62.100 -0.047 0.000 1.066 238 T CB -0.211 68.723 68.868 0.110 0.000 0.959 238 T HN 0.418 nan 8.240 nan 0.000 0.488 239 F N 1.433 121.032 119.950 -0.586 0.000 2.046 239 F HA -0.145 4.382 4.527 0.000 0.000 0.297 239 F C 1.984 177.579 175.800 -0.341 0.000 1.123 239 F CA 1.350 58.931 58.000 -0.698 0.000 1.199 239 F CB -0.556 38.004 39.000 -0.734 0.000 0.972 239 F HN 0.232 nan 8.300 nan 0.000 0.474 240 Y N 1.192 121.290 120.300 -0.337 0.000 2.070 240 Y HA -0.225 4.325 4.550 0.000 0.000 0.280 240 Y C 2.046 177.789 175.900 -0.262 0.000 1.148 240 Y CA 1.872 59.812 58.100 -0.268 0.000 1.125 240 Y CB -0.890 37.564 38.460 -0.011 0.000 0.975 240 Y HN 0.154 nan 8.280 nan 0.000 0.492 244 Y N 1.738 121.664 120.300 -0.625 0.000 2.114 244 Y HA -0.136 4.414 4.550 0.000 0.000 0.284 244 Y C 2.315 178.005 175.900 -0.349 0.000 1.143 244 Y CA 2.674 60.454 58.100 -0.533 0.000 1.135 244 Y CB -0.060 37.890 38.460 -0.851 0.000 0.980 244 Y HN 0.315 nan 8.280 nan 0.000 0.499 245 K N -0.888 119.423 120.400 -0.148 0.000 2.147 245 K HA -0.168 4.152 4.320 0.000 0.000 0.205 245 K C 1.814 178.542 176.600 0.214 0.000 1.049 245 K CA 1.143 57.459 56.287 0.049 0.000 0.936 245 K CB -0.301 32.263 32.500 0.108 0.000 0.722 245 K HN 0.230 nan 8.250 nan 0.000 0.446 246 F N 1.063 120.974 119.950 -0.065 0.000 2.146 246 F HA -0.075 4.452 4.527 0.000 0.000 0.298 246 F C 2.433 178.178 175.800 -0.091 0.000 1.096 246 F CA 0.637 58.593 58.000 -0.074 0.000 1.275 246 F CB -1.040 37.876 39.000 -0.139 0.000 1.008 246 F HN -0.005 nan 8.300 nan 0.000 0.480 247 A N -0.217 122.627 122.820 0.040 0.000 2.070 247 A HA -0.119 4.201 4.320 0.000 0.000 0.220 247 A C 2.138 179.717 177.584 -0.009 0.000 1.159 247 A CA 1.195 53.197 52.037 -0.059 0.000 0.656 247 A CB -0.983 17.879 19.000 -0.230 0.000 0.800 247 A HN 0.417 nan 8.150 nan 0.000 0.453 248 L N 0.013 121.258 121.223 0.037 0.000 2.567 248 L HA -0.020 4.320 4.340 0.000 0.000 0.225 248 L C 2.578 179.512 176.870 0.106 0.000 1.119 248 L CA 0.756 55.649 54.840 0.087 0.000 0.871 248 L CB -0.199 41.932 42.059 0.121 0.000 1.036 248 L HN 0.483 nan 8.230 nan 0.000 0.459 249 S N 0.197 115.934 115.700 0.062 0.000 2.368 249 S HA -0.098 4.372 4.470 0.000 0.000 0.225 249 S C 1.754 176.280 174.600 -0.123 0.000 1.030 249 S CA 1.061 59.235 58.200 -0.044 0.000 0.999 249 S CB -0.723 62.434 63.200 -0.071 0.000 0.844 249 S HN 0.397 nan 8.310 nan 0.000 0.459 250 G N 0.554 109.255 108.800 -0.165 0.000 3.448 250 G HA2 0.441 4.401 3.960 0.000 0.000 0.261 250 G HA3 0.441 4.401 3.960 0.000 0.000 0.261 250 G C -0.380 174.234 174.900 -0.478 0.000 1.173 250 G CA -0.476 44.423 45.100 -0.334 0.000 0.835 250 G HN 0.568 nan 8.290 nan 0.000 0.534 251 H N -1.823 117.196 119.070 -0.085 0.000 2.690 251 H HA 0.501 5.057 4.556 0.000 0.000 0.368 251 H C -0.009 175.291 175.328 -0.046 0.000 1.150 251 H CA -0.774 55.242 56.048 -0.053 0.000 1.174 251 H CB 1.571 31.311 29.762 -0.036 0.000 1.684 251 H HN 0.052 nan 8.280 nan 0.000 0.538 252 Q N 1.235 121.104 119.800 0.114 0.000 2.454 252 Q HA -0.308 4.032 4.340 0.000 0.000 0.341 252 Q C 0.744 176.786 176.000 0.070 0.000 1.437 252 Q CA 1.325 57.185 55.803 0.096 0.000 0.935 252 Q CB -1.243 27.568 28.738 0.121 0.000 1.164 252 Q HN 1.012 nan 8.270 nan 0.000 0.373 253 R N -1.930 118.587 120.500 0.029 0.000 4.023 253 R HA -0.262 4.078 4.340 0.000 0.000 0.368 253 R C 0.618 176.824 176.300 -0.158 0.000 1.187 253 R CA 1.724 57.838 56.100 0.024 0.000 1.089 253 R CB -2.908 27.469 30.300 0.129 0.000 1.574 253 R HN 1.220 nan 8.270 nan 0.000 0.564 254 C N -0.126 118.981 119.300 -0.322 0.000 2.200 254 C HA 0.805 5.265 4.460 0.000 0.000 0.328 254 C C 2.124 176.858 174.990 -0.427 0.000 1.148 254 C CA -0.179 58.390 59.018 -0.749 0.000 1.624 254 C CB -0.084 27.288 27.740 -0.612 0.000 2.167 254 C HN 1.115 nan 8.230 nan 0.000 0.484 255 A N 4.693 127.262 122.820 -0.420 0.000 1.898 255 A HA 0.474 4.794 4.320 0.000 0.000 0.216 255 A C 1.226 178.615 177.584 -0.325 0.000 1.181 255 A CA 1.346 53.195 52.037 -0.314 0.000 0.620 255 A CB -0.530 18.275 19.000 -0.325 0.000 0.819 255 A HN 1.615 nan 8.150 nan 0.000 0.442 256 G N -3.488 105.082 108.800 -0.382 0.000 2.466 256 G HA2 0.476 4.436 3.960 0.000 0.000 0.291 256 G HA3 0.476 4.436 3.960 0.000 0.000 0.291 256 G C -1.097 173.707 174.900 -0.160 0.000 1.460 256 G CA 0.361 45.329 45.100 -0.220 0.000 0.791 256 G HN 0.570 nan 8.290 nan 0.000 0.505 257 T N -1.195 113.375 114.554 0.027 0.000 2.971 257 T HA 0.765 5.115 4.350 0.000 0.000 0.304 257 T C -0.069 174.876 174.700 0.407 0.000 1.038 257 T CA 0.451 62.654 62.100 0.172 0.000 1.007 257 T CB 1.333 70.349 68.868 0.246 0.000 1.055 257 T HN 1.686 nan 8.240 nan 0.000 0.451 258 G N 2.758 111.839 108.800 0.468 0.000 2.563 258 G HA2 0.717 4.677 3.960 0.000 0.000 0.302 258 G HA3 0.717 4.677 3.960 0.000 0.000 0.302 258 G C -1.729 173.529 174.900 0.597 0.000 1.301 258 G CA -0.653 44.869 45.100 0.703 0.000 0.965 258 G HN 0.626 nan 8.290 nan 0.000 0.480 259 F N 1.026 121.286 119.950 0.516 0.000 2.449 259 F HA 0.587 5.114 4.527 0.000 0.000 0.342 259 F C 0.616 176.639 175.800 0.373 0.000 1.127 259 F CA -0.662 57.556 58.000 0.363 0.000 0.975 259 F CB 2.518 41.727 39.000 0.349 0.000 1.146 259 F HN 0.591 nan 8.300 nan 0.000 0.444 260 A N 6.355 129.381 122.820 0.344 0.000 2.249 260 A HA 0.774 5.094 4.320 0.000 0.000 0.314 260 A C -0.625 177.107 177.584 0.248 0.000 1.290 260 A CA -0.467 51.804 52.037 0.390 0.000 0.893 260 A CB -0.077 19.041 19.000 0.197 0.000 1.165 260 A HN 0.769 nan 8.150 nan 0.000 0.530 261 I N 0.277 120.908 120.570 0.101 0.000 2.686 261 I HA 0.677 4.847 4.170 0.000 0.000 0.295 261 I C -3.060 172.667 176.117 -0.650 0.000 1.114 261 I CA -2.911 58.240 61.300 -0.247 0.000 1.038 261 I CB 2.505 40.229 38.000 -0.460 0.000 1.238 261 I HN 0.227 nan 8.210 nan 0.000 0.420 262 P HA 0.205 nan 4.420 nan 0.000 0.272 262 P C -0.012 177.056 177.300 -0.387 0.000 1.240 262 P CA -0.221 62.360 63.100 -0.864 0.000 0.791 262 P CB 0.625 31.999 31.700 -0.544 0.000 0.978 263 Q N 0.437 120.075 119.800 -0.271 0.000 2.096 263 Q HA -0.191 4.149 4.340 0.000 0.000 0.208 263 Q C 2.023 178.025 176.000 0.004 0.000 0.993 263 Q CA 2.400 58.194 55.803 -0.015 0.000 0.862 263 Q CB -0.680 28.032 28.738 -0.044 0.000 0.915 263 Q HN 0.480 nan 8.270 nan 0.000 0.416 264 S N 0.436 116.043 115.700 -0.156 0.000 2.368 264 S HA -0.187 4.283 4.470 0.000 0.000 0.226 264 S C 2.130 176.665 174.600 -0.108 0.000 1.044 264 S CA 1.689 59.721 58.200 -0.279 0.000 1.062 264 S CB -0.620 62.023 63.200 -0.929 0.000 0.931 264 S HN 0.173 nan 8.310 nan 0.000 0.440 265 V N 0.992 120.893 119.914 -0.021 0.000 2.427 265 V HA -0.146 3.974 4.120 0.000 0.000 0.248 265 V C 1.936 178.013 176.094 -0.028 0.000 1.051 265 V CA 1.469 63.798 62.300 0.049 0.000 1.048 265 V CB -0.772 30.997 31.823 -0.089 0.000 0.666 265 V HN 0.684 nan 8.190 nan 0.000 0.456 266 W N 1.811 122.975 121.300 -0.227 0.000 2.355 266 W HA -0.293 4.368 4.660 0.000 0.000 0.309 266 W C 2.577 179.135 176.519 0.064 0.000 1.206 266 W CA 2.352 59.639 57.345 -0.097 0.000 1.284 266 W CB -0.118 29.293 29.460 -0.082 0.000 1.145 266 W HN 0.299 nan 8.180 nan 0.000 0.502 267 K N 0.504 120.874 120.400 -0.049 0.000 2.113 267 K HA -0.245 4.075 4.320 0.000 0.000 0.208 267 K C 1.919 178.455 176.600 -0.106 0.000 1.047 267 K CA 2.219 58.424 56.287 -0.137 0.000 0.928 267 K CB -1.456 31.038 32.500 -0.009 0.000 0.716 267 K HN 0.304 nan 8.250 nan 0.000 0.446 268 S N -1.488 114.230 115.700 0.031 0.000 2.395 268 S HA -0.071 4.399 4.470 0.000 0.000 0.225 268 S C 1.852 176.616 174.600 0.272 0.000 1.027 268 S CA 0.921 59.210 58.200 0.149 0.000 0.965 268 S CB -0.392 62.963 63.200 0.258 0.000 0.812 268 S HN 0.729 nan 8.310 nan 0.000 0.482 269 W N 1.961 123.229 121.300 -0.053 0.000 2.374 269 W HA 0.140 4.800 4.660 0.000 0.000 0.288 269 W C 1.936 178.228 176.519 -0.378 0.000 1.218 269 W CA 0.161 57.424 57.345 -0.137 0.000 1.245 269 W CB -0.920 28.624 29.460 0.141 0.000 1.126 269 W HN 0.318 nan 8.180 nan 0.000 0.545 270 L N -0.040 120.991 121.223 -0.320 0.000 2.046 270 L HA -0.247 4.094 4.340 0.000 0.000 0.208 270 L C 2.936 179.639 176.870 -0.278 0.000 1.077 270 L CA 1.941 56.533 54.840 -0.413 0.000 0.747 270 L CB -1.297 40.453 42.059 -0.515 0.000 0.896 270 L HN -0.053 nan 8.230 nan 0.000 0.432 271 R N -0.161 120.199 120.500 -0.233 0.000 2.083 271 R HA -0.233 4.107 4.340 0.000 0.000 0.237 271 R C 1.920 177.996 176.300 -0.374 0.000 1.137 271 R CA 2.183 58.120 56.100 -0.272 0.000 0.951 271 R CB -2.038 28.096 30.300 -0.277 0.000 0.851 271 R HN 0.490 nan 8.270 nan 0.000 0.434 272 H N 0.109 118.903 119.070 -0.461 0.000 2.518 272 H HA 0.133 4.689 4.556 0.000 0.000 0.289 272 H C 1.562 176.535 175.328 -0.593 0.000 1.051 272 H CA 1.480 57.123 56.048 -0.676 0.000 1.280 272 H CB 0.085 28.998 29.762 -1.415 0.000 1.380 272 H HN 0.339 nan 8.280 nan 0.000 0.566 273 L N -0.879 120.127 121.223 -0.361 0.000 2.728 273 L HA 0.349 4.689 4.340 0.000 0.000 0.238 273 L C 0.905 177.675 176.870 -0.167 0.000 1.143 273 L CA 0.177 54.876 54.840 -0.234 0.000 0.937 273 L CB 0.321 42.279 42.059 -0.167 0.000 1.225 273 L HN 0.268 nan 8.230 nan 0.000 0.507 274 A N 0.631 123.339 122.820 -0.186 0.000 2.930 274 A HA -0.248 4.073 4.320 0.000 0.000 0.273 274 A C 0.478 177.991 177.584 -0.119 0.000 1.435 274 A CA 0.517 52.468 52.037 -0.142 0.000 0.780 274 A CB -2.310 16.623 19.000 -0.111 0.000 1.034 274 A HN 0.725 nan 8.150 nan 0.000 0.562 275 N N -2.159 116.455 118.700 -0.144 0.000 2.642 275 N HA -0.146 4.594 4.740 0.000 0.000 0.269 275 N C -1.773 173.687 175.510 -0.084 0.000 1.073 275 N CA 1.351 54.325 53.050 -0.127 0.000 0.748 275 N CB -1.133 37.289 38.487 -0.107 0.000 0.894 275 N HN 0.791 nan 8.380 nan 0.000 0.548 276 P HA 0.224 nan 4.420 nan 0.000 0.276 276 P C -0.149 177.151 177.300 -0.001 0.000 1.244 276 P CA -0.012 63.073 63.100 -0.024 0.000 0.801 276 P CB 0.808 32.508 31.700 0.000 0.000 1.006 277 T N 1.797 116.361 114.554 0.018 0.000 2.837 277 T HA 0.420 4.770 4.350 0.000 0.000 0.285 277 T C 0.345 175.087 174.700 0.069 0.000 0.984 277 T CA -0.431 61.691 62.100 0.037 0.000 1.049 277 T CB 0.327 69.214 68.868 0.032 0.000 0.947 277 T HN 0.184 nan 8.240 nan 0.000 0.472 278 L N 3.313 124.594 121.223 0.096 0.000 2.326 278 L HA 0.476 4.816 4.340 0.000 0.000 0.278 278 L C 0.431 177.417 176.870 0.193 0.000 1.092 278 L CA -0.832 54.098 54.840 0.149 0.000 0.810 278 L CB 0.569 42.717 42.059 0.150 0.000 1.153 278 L HN 0.504 nan 8.230 nan 0.000 0.439 279 I N 1.879 122.550 120.570 0.168 0.000 2.696 279 I HA 0.009 4.179 4.170 0.000 0.000 0.284 279 I C 0.352 176.578 176.117 0.182 0.000 1.129 279 I CA 0.282 61.661 61.300 0.131 0.000 1.410 279 I CB 0.505 38.538 38.000 0.056 0.000 1.399 279 I HN 0.596 nan 8.210 nan 0.000 0.579 280 D N 5.826 126.274 120.400 0.080 0.000 2.427 280 D HA 0.166 4.806 4.640 0.000 0.000 0.226 280 D C -0.506 175.706 176.300 -0.147 0.000 1.076 280 D CA -0.505 53.442 54.000 -0.089 0.000 0.849 280 D CB 0.602 41.390 40.800 -0.020 0.000 1.052 280 D HN 0.401 nan 8.370 nan 0.000 0.515 281 N N 1.168 119.736 118.700 -0.219 0.000 2.326 281 N HA 0.083 4.823 4.740 0.000 0.000 0.239 281 N C 1.481 176.904 175.510 -0.146 0.000 1.301 281 N CA -0.146 52.817 53.050 -0.146 0.000 0.909 281 N CB 0.464 38.879 38.487 -0.120 0.000 1.156 281 N HN 0.501 nan 8.380 nan 0.000 0.462 282 G N -0.329 108.418 108.800 -0.089 0.000 2.446 282 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 282 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 282 G C 0.245 175.097 174.900 -0.080 0.000 1.168 282 G CA 1.118 46.176 45.100 -0.070 0.000 0.771 282 G HN 0.767 nan 8.290 nan 0.000 0.551 283 D N -0.616 119.738 120.400 -0.076 0.000 2.376 283 D HA 0.390 5.030 4.640 0.000 0.000 0.268 283 D C 1.574 177.803 176.300 -0.119 0.000 1.252 283 D CA 0.013 53.973 54.000 -0.067 0.000 1.041 283 D CB -0.200 40.582 40.800 -0.031 0.000 1.109 283 D HN 0.014 nan 8.370 nan 0.000 0.552 284 G N -1.746 107.005 108.800 -0.080 0.000 3.124 284 G HA2 0.154 4.114 3.960 0.000 0.000 0.212 284 G HA3 0.154 4.114 3.960 0.000 0.000 0.212 284 G C 0.421 175.262 174.900 -0.098 0.000 1.181 284 G CA 0.516 45.562 45.100 -0.090 0.000 0.803 284 G HN 0.671 nan 8.290 nan 0.000 0.529 285 T N -3.922 110.568 114.554 -0.106 0.000 2.912 285 T HA 0.635 4.985 4.350 0.000 0.000 0.280 285 T C 0.509 175.081 174.700 -0.213 0.000 0.989 285 T CA -0.722 61.389 62.100 0.020 0.000 0.995 285 T CB 1.757 70.763 68.868 0.229 0.000 1.077 285 T HN -0.074 nan 8.240 nan 0.000 0.531 286 F N 0.180 120.158 119.950 0.046 0.000 2.549 286 F HA 0.394 4.921 4.527 0.000 0.000 0.275 286 F C 0.848 176.625 175.800 -0.039 0.000 0.990 286 F CA -0.019 57.982 58.000 0.002 0.000 1.274 286 F CB 0.116 39.117 39.000 0.001 0.000 1.064 286 F HN 0.738 nan 8.300 nan 0.000 0.715 287 S N 1.010 116.754 115.700 0.074 0.000 3.089 287 S HA -0.156 4.314 4.470 0.000 0.000 0.857 287 S C -1.072 173.539 174.600 0.019 0.000 1.012 287 S CA -0.524 57.640 58.200 -0.060 0.000 1.286 287 S CB -0.885 62.261 63.200 -0.091 0.000 0.913 287 S HN 0.308 nan 8.310 nan 0.000 0.247 288 L N 3.689 124.898 121.223 -0.024 0.000 2.283 288 L HA 0.681 5.021 4.340 0.000 0.000 0.281 288 L C 0.651 177.518 176.870 -0.005 0.000 1.033 288 L CA 1.882 56.744 54.840 0.036 0.000 0.848 288 L CB 0.158 42.273 42.059 0.093 0.000 1.226 288 L HN 1.642 nan 8.230 nan 0.000 0.429 289 G N 3.563 112.367 108.800 0.005 0.000 2.756 289 G HA2 -0.224 3.737 3.960 0.000 0.000 0.678 289 G HA3 -0.224 3.737 3.960 0.000 0.000 0.678 289 G C -0.721 174.157 174.900 -0.037 0.000 1.349 289 G CA -0.300 44.793 45.100 -0.013 0.000 0.847 289 G HN 0.909 nan 8.290 nan 0.000 0.548 290 D N 0.053 120.431 120.400 -0.037 0.000 2.342 290 D HA 0.445 5.085 4.640 0.000 0.000 0.260 290 D C 1.655 177.911 176.300 -0.074 0.000 1.278 290 D CA 0.888 54.859 54.000 -0.047 0.000 0.910 290 D CB 0.307 41.086 40.800 -0.034 0.000 1.079 290 D HN 0.851 nan 8.370 nan 0.000 0.496 291 T N -0.007 114.488 114.554 -0.099 0.000 3.215 291 T HA 0.246 4.596 4.350 0.000 0.000 0.271 291 T C 1.814 176.446 174.700 -0.114 0.000 1.012 291 T CA 0.013 62.030 62.100 -0.138 0.000 0.899 291 T CB 0.327 69.062 68.868 -0.223 0.000 1.089 291 T HN 0.272 nan 8.240 nan 0.000 0.552 292 R N 1.545 121.997 120.500 -0.079 0.000 2.081 292 R HA 0.133 4.474 4.340 0.000 0.000 0.235 292 R C 1.929 178.193 176.300 -0.059 0.000 1.131 292 R CA 1.713 57.776 56.100 -0.061 0.000 0.960 292 R CB -2.007 28.266 30.300 -0.045 0.000 0.856 292 R HN 0.767 nan 8.270 nan 0.000 0.436 293 N N 1.599 120.263 118.700 -0.060 0.000 2.389 293 N HA 0.275 5.015 4.740 0.000 0.000 0.260 293 N C -0.351 175.117 175.510 -0.071 0.000 1.191 293 N CA 0.129 53.145 53.050 -0.056 0.000 0.885 293 N CB 0.100 38.563 38.487 -0.041 0.000 1.162 293 N HN 0.622 nan 8.380 nan 0.000 0.512 294 D N -0.534 119.809 120.400 -0.096 0.000 2.458 294 D HA 0.184 4.825 4.640 0.000 0.000 0.243 294 D C 0.979 177.203 176.300 -0.126 0.000 1.146 294 D CA 0.515 54.443 54.000 -0.121 0.000 0.877 294 D CB 1.013 41.709 40.800 -0.175 0.000 1.176 294 D HN 0.201 nan 8.370 nan 0.000 0.461 295 S N 1.911 117.543 115.700 -0.114 0.000 2.425 295 S HA -0.005 4.465 4.470 0.000 0.000 0.225 295 S C 0.416 174.862 174.600 -0.257 0.000 1.024 295 S CA 0.252 58.364 58.200 -0.147 0.000 0.951 295 S CB 0.016 63.188 63.200 -0.045 0.000 0.796 295 S HN 0.519 nan 8.310 nan 0.000 0.498 296 E N 1.723 121.814 120.200 -0.182 0.000 2.342 296 E HA 0.335 4.685 4.350 0.000 0.000 0.257 296 E C -0.074 176.382 176.600 -0.239 0.000 1.150 296 E CA -0.150 56.133 56.400 -0.196 0.000 0.926 296 E CB 0.301 29.923 29.700 -0.130 0.000 1.074 296 E HN 0.009 nan 8.360 nan 0.000 0.449 297 N N -0.038 118.525 118.700 -0.227 0.000 2.757 297 N HA 0.354 5.094 4.740 0.000 0.000 0.296 297 N C -1.828 173.526 175.510 -0.260 0.000 1.874 297 N CA -0.209 52.721 53.050 -0.199 0.000 0.885 297 N CB 0.512 38.957 38.487 -0.069 0.000 1.242 297 N HN 0.448 nan 8.380 nan 0.000 0.488 298 A N 0.913 123.378 122.820 -0.592 0.000 2.301 298 A HA 0.650 4.970 4.320 0.000 0.000 0.298 298 A C -1.007 175.956 177.584 -1.036 0.000 1.185 298 A CA -0.272 51.176 52.037 -0.983 0.000 0.830 298 A CB 0.343 18.453 19.000 -1.482 0.000 1.112 298 A HN 0.518 nan 8.150 nan 0.000 0.508 299 W N 1.222 122.148 121.300 -0.625 0.000 3.022 299 W HA 0.624 5.284 4.660 0.000 0.000 0.335 299 W C -0.673 175.670 176.519 -0.294 0.000 1.133 299 W CA -0.293 56.748 57.345 -0.507 0.000 1.219 299 W CB 1.769 30.849 29.460 -0.633 0.000 1.409 299 W HN 0.443 nan 8.180 nan 0.000 0.507 300 I N 2.916 123.403 120.570 -0.140 0.000 2.406 300 I HA 0.403 4.573 4.170 0.000 0.000 0.290 300 I C -1.133 174.787 176.117 -0.328 0.000 0.999 300 I CA -0.927 60.361 61.300 -0.021 0.000 1.124 300 I CB 1.068 39.126 38.000 0.095 0.000 1.289 300 I HN 0.168 nan 8.210 nan 0.000 0.441 301 F N 5.830 125.892 119.950 0.187 0.000 2.382 301 F HA 0.423 4.950 4.527 0.000 0.000 0.361 301 F C -0.078 175.817 175.800 0.158 0.000 1.109 301 F CA -0.915 57.188 58.000 0.173 0.000 1.031 301 F CB 1.374 40.531 39.000 0.262 0.000 1.234 301 F HN 0.006 nan 8.300 nan 0.000 0.445 302 V N 5.033 125.005 119.914 0.097 0.000 2.407 302 V HA 0.407 4.527 4.120 0.000 0.000 0.278 302 V C -0.229 176.034 176.094 0.283 0.000 1.037 302 V CA -0.755 61.530 62.300 -0.024 0.000 0.900 302 V CB 0.492 32.102 31.823 -0.356 0.000 0.983 302 V HN 0.534 nan 8.190 nan 0.000 0.459 303 F N 1.136 121.180 119.950 0.157 0.000 2.561 303 F HA 0.754 5.281 4.527 0.000 0.000 0.321 303 F C -0.169 175.644 175.800 0.021 0.000 1.065 303 F CA -1.414 56.674 58.000 0.147 0.000 0.934 303 F CB 1.346 40.373 39.000 0.044 0.000 1.215 303 F HN 0.463 nan 8.300 nan 0.000 0.471 304 E N 2.446 122.717 120.200 0.119 0.000 2.229 304 E HA 0.202 4.552 4.350 0.000 0.000 0.283 304 E C 0.279 176.933 176.600 0.090 0.000 1.030 304 E CA -0.633 55.738 56.400 -0.047 0.000 0.836 304 E CB 0.996 30.613 29.700 -0.138 0.000 1.068 304 E HN 0.758 nan 8.360 nan 0.000 0.401 305 L N 3.053 124.291 121.223 0.026 0.000 2.072 305 L HA -0.040 4.300 4.340 0.000 0.000 0.205 305 L C 0.806 177.698 176.870 0.038 0.000 1.079 305 L CA 1.559 56.441 54.840 0.070 0.000 0.752 305 L CB -0.509 41.564 42.059 0.024 0.000 0.906 305 L HN 0.603 nan 8.230 nan 0.000 0.436 306 D N 0.640 121.040 120.400 -0.001 0.000 2.456 306 D HA 0.227 4.867 4.640 0.000 0.000 0.287 306 D C -2.278 174.013 176.300 -0.015 0.000 1.186 306 D CA -1.927 52.073 54.000 0.000 0.000 0.916 306 D CB 1.044 41.840 40.800 -0.006 0.000 1.029 306 D HN 0.053 nan 8.370 nan 0.000 0.498 307 P HA 0.147 nan 4.420 nan 0.000 0.274 307 P C -0.017 177.283 177.300 0.001 0.000 1.237 307 P CA -0.444 62.653 63.100 -0.005 0.000 0.793 307 P CB 0.815 32.526 31.700 0.018 0.000 0.977 308 D N 0.543 120.941 120.400 -0.002 0.000 2.482 308 D HA 0.151 4.791 4.640 0.000 0.000 0.244 308 D C -0.392 175.915 176.300 0.011 0.000 1.242 308 D CA 0.816 54.816 54.000 0.001 0.000 1.097 308 D CB -0.822 39.977 40.800 -0.002 0.000 1.109 308 D HN 0.228 nan 8.370 nan 0.000 0.510 309 T N 1.294 115.857 114.554 0.016 0.000 2.853 309 T HA 0.233 4.583 4.350 0.000 0.000 0.311 309 T C -0.944 173.772 174.700 0.027 0.000 1.307 309 T CA -0.769 61.345 62.100 0.024 0.000 1.019 309 T CB 1.322 70.209 68.868 0.032 0.000 1.264 309 T HN -0.004 nan 8.240 nan 0.000 0.497 310 D N 2.112 122.530 120.400 0.030 0.000 2.772 310 D HA 0.373 5.013 4.640 0.000 0.000 0.272 310 D C 0.319 176.648 176.300 0.048 0.000 1.314 310 D CA -0.147 53.874 54.000 0.036 0.000 0.835 310 D CB 0.775 41.590 40.800 0.025 0.000 1.080 310 D HN 0.727 nan 8.370 nan 0.000 0.482 311 A N 0.369 123.222 122.820 0.055 0.000 2.454 311 A HA 0.180 4.500 4.320 0.000 0.000 0.260 311 A C 1.705 179.349 177.584 0.100 0.000 1.106 311 A CA -0.014 52.064 52.037 0.068 0.000 0.780 311 A CB 0.910 19.948 19.000 0.063 0.000 1.044 311 A HN 0.143 nan 8.150 nan 0.000 0.498 312 S N 2.875 118.646 115.700 0.118 0.000 2.434 312 S HA -0.111 4.359 4.470 0.000 0.000 0.240 312 S C -1.444 173.334 174.600 0.297 0.000 1.052 312 S CA 1.750 60.070 58.200 0.201 0.000 1.198 312 S CB -1.018 62.294 63.200 0.187 0.000 1.124 312 S HN 0.701 nan 8.310 nan 0.000 0.426 313 P HA 0.339 nan 4.420 nan 0.000 0.292 313 P C -1.075 176.294 177.300 0.115 0.000 1.287 313 P CA -0.343 62.805 63.100 0.081 0.000 0.800 313 P CB 0.501 32.218 31.700 0.028 0.000 0.945 314 R N 4.369 124.932 120.500 0.105 0.000 2.421 314 R HA 0.201 4.541 4.340 0.000 0.000 0.305 314 R C -2.005 174.326 176.300 0.052 0.000 1.039 314 R CA -1.461 54.684 56.100 0.076 0.000 1.003 314 R CB -0.580 29.759 30.300 0.065 0.000 0.959 314 R HN 0.438 nan 8.270 nan 0.000 0.427 315 P HA 0.098 nan 4.420 nan 0.000 0.276 315 P C -0.189 177.111 177.300 -0.001 0.000 1.235 315 P CA -0.158 62.957 63.100 0.024 0.000 0.772 315 P CB 0.683 32.408 31.700 0.042 0.000 0.871 316 L N 2.623 123.793 121.223 -0.088 0.000 2.395 316 L HA 0.288 4.628 4.340 0.000 0.000 0.268 316 L C 0.989 177.878 176.870 0.032 0.000 1.223 316 L CA -0.525 54.211 54.840 -0.174 0.000 1.093 316 L CB -0.392 41.222 42.059 -0.741 0.000 1.349 316 L HN 0.361 nan 8.230 nan 0.000 0.427 317 A N 5.230 128.132 122.820 0.135 0.000 2.376 317 A HA 0.456 4.776 4.320 0.000 0.000 0.298 317 A C -2.099 175.668 177.584 0.305 0.000 1.271 317 A CA -1.305 50.845 52.037 0.188 0.000 0.926 317 A CB -0.267 18.813 19.000 0.133 0.000 1.141 317 A HN 0.316 nan 8.150 nan 0.000 0.539 318 P HA 0.002 nan 4.420 nan 0.000 0.269 318 P C 0.270 177.764 177.300 0.323 0.000 1.263 318 P CA 0.326 63.684 63.100 0.429 0.000 0.813 318 P CB 0.244 32.156 31.700 0.353 0.000 0.868 319 H N 4.120 123.301 119.070 0.184 0.000 2.551 319 H HA 0.207 4.763 4.556 0.000 0.000 0.266 319 H C -0.486 174.921 175.328 0.132 0.000 0.964 319 H CA 0.208 56.337 56.048 0.135 0.000 1.180 319 H CB 0.217 30.039 29.762 0.100 0.000 1.408 319 H HN 0.290 nan 8.280 nan 0.000 0.563 320 L N 2.541 123.614 121.223 -0.250 0.000 2.438 320 L HA 0.299 4.639 4.340 0.000 0.000 0.270 320 L C -0.956 175.905 176.870 -0.015 0.000 0.972 320 L CA -0.670 54.020 54.840 -0.250 0.000 0.831 320 L CB 2.459 44.157 42.059 -0.600 0.000 1.273 320 L HN 0.192 nan 8.230 nan 0.000 0.405 321 E N 4.943 125.211 120.200 0.114 0.000 2.235 321 E HA 0.522 4.872 4.350 0.000 0.000 0.252 321 E C -1.127 175.616 176.600 0.238 0.000 0.886 321 E CA -0.593 55.886 56.400 0.131 0.000 0.767 321 E CB 2.087 31.896 29.700 0.182 0.000 1.205 321 E HN 0.421 nan 8.360 nan 0.000 0.421 322 I N 2.514 123.122 120.570 0.063 0.000 2.355 322 I HA 0.300 4.470 4.170 0.000 0.000 0.288 322 I C 0.025 175.970 176.117 -0.288 0.000 0.999 322 I CA -0.985 60.303 61.300 -0.020 0.000 1.163 322 I CB 1.253 39.183 38.000 -0.116 0.000 1.316 322 I HN 0.339 nan 8.210 nan 0.000 0.454 323 R N 5.847 125.963 120.500 -0.641 0.000 2.316 323 R HA 0.420 4.760 4.340 0.000 0.000 0.314 323 R C -1.164 174.745 176.300 -0.652 0.000 1.069 323 R CA -0.148 55.199 56.100 -1.255 0.000 0.959 323 R CB 0.559 30.084 30.300 -1.291 0.000 0.987 323 R HN 0.473 nan 8.270 nan 0.000 0.446 324 V N 4.952 124.470 119.914 -0.660 0.000 2.567 324 V HA 0.249 4.369 4.120 0.000 0.000 0.289 324 V C 0.116 176.014 176.094 -0.325 0.000 1.049 324 V CA -0.835 61.241 62.300 -0.372 0.000 0.969 324 V CB 1.518 33.152 31.823 -0.316 0.000 0.995 324 V HN 0.754 nan 8.190 nan 0.000 0.471 325 N N 3.115 121.713 118.700 -0.171 0.000 2.439 325 N HA 0.194 4.934 4.740 0.000 0.000 0.249 325 N C 0.728 176.204 175.510 -0.057 0.000 1.003 325 N CA -0.103 52.874 53.050 -0.122 0.000 0.942 325 N CB 1.717 40.157 38.487 -0.079 0.000 1.115 325 N HN 0.372 nan 8.380 nan 0.000 0.505 326 V N 3.166 123.042 119.914 -0.063 0.000 2.282 326 V HA -0.254 3.866 4.120 0.000 0.000 0.249 326 V C 1.516 177.622 176.094 0.020 0.000 1.057 326 V CA 1.752 64.054 62.300 0.003 0.000 1.032 326 V CB -0.325 31.490 31.823 -0.013 0.000 0.645 326 V HN 0.616 nan 8.190 nan 0.000 0.447 327 D N -0.338 120.062 120.400 0.000 0.000 2.144 327 D HA -0.128 4.512 4.640 0.000 0.000 0.199 327 D C 2.298 178.615 176.300 0.028 0.000 0.984 327 D CA 1.807 55.815 54.000 0.012 0.000 0.834 327 D CB -0.292 40.506 40.800 -0.003 0.000 0.955 327 D HN 0.440 nan 8.370 nan 0.000 0.465 328 T N 0.945 115.512 114.554 0.022 0.000 2.737 328 T HA -0.106 4.244 4.350 0.000 0.000 0.265 328 T C 1.985 176.726 174.700 0.068 0.000 1.038 328 T CA 0.371 62.490 62.100 0.032 0.000 1.144 328 T CB -0.330 68.548 68.868 0.017 0.000 0.866 328 T HN 0.039 nan 8.240 nan 0.000 0.434 329 L N 0.900 122.181 121.223 0.097 0.000 2.043 329 L HA -0.067 4.273 4.340 0.000 0.000 0.212 329 L C 2.110 179.116 176.870 0.227 0.000 1.075 329 L CA 1.638 56.580 54.840 0.171 0.000 0.752 329 L CB -0.498 41.679 42.059 0.198 0.000 0.891 329 L HN 0.275 nan 8.230 nan 0.000 0.432 330 I N -0.955 119.739 120.570 0.207 0.000 2.133 330 I HA -0.267 3.903 4.170 0.000 0.000 0.238 330 I C 2.254 178.451 176.117 0.133 0.000 1.074 330 I CA 1.433 62.892 61.300 0.265 0.000 1.342 330 I CB -0.617 37.497 38.000 0.190 0.000 1.053 330 I HN 0.258 nan 8.210 nan 0.000 0.404 331 D N 1.092 121.539 120.400 0.078 0.000 2.154 331 D HA -0.220 4.420 4.640 0.000 0.000 0.190 331 D C 2.201 178.506 176.300 0.008 0.000 1.003 331 D CA 1.755 55.776 54.000 0.034 0.000 0.849 331 D CB -0.213 40.601 40.800 0.024 0.000 0.942 331 D HN 0.229 nan 8.370 nan 0.000 0.446 332 L N -0.295 120.935 121.223 0.013 0.000 2.072 332 L HA -0.067 4.273 4.340 0.000 0.000 0.205 332 L C 2.551 179.376 176.870 -0.076 0.000 1.079 332 L CA 1.162 55.987 54.840 -0.025 0.000 0.752 332 L CB -0.339 41.713 42.059 -0.011 0.000 0.906 332 L HN 0.009 nan 8.230 nan 0.000 0.436 333 A N -0.532 122.240 122.820 -0.079 0.000 1.970 333 A HA 0.012 4.332 4.320 0.000 0.000 0.216 333 A C 2.013 179.453 177.584 -0.240 0.000 1.170 333 A CA 1.098 53.000 52.037 -0.224 0.000 0.645 333 A CB -0.197 18.547 19.000 -0.426 0.000 0.816 333 A HN 0.405 nan 8.150 nan 0.000 0.447 334 L N -2.685 118.453 121.223 -0.140 0.000 2.817 334 L HA 0.266 4.606 4.340 0.000 0.000 0.248 334 L C 2.190 179.029 176.870 -0.051 0.000 1.133 334 L CA 0.070 54.853 54.840 -0.096 0.000 0.935 334 L CB 0.156 42.199 42.059 -0.027 0.000 1.266 334 L HN 0.258 nan 8.230 nan 0.000 0.535 335 R N -0.919 119.555 120.500 -0.044 0.000 2.437 335 R HA 0.114 4.454 4.340 0.000 0.000 0.184 335 R C 1.657 177.930 176.300 -0.045 0.000 0.850 335 R CA -0.230 55.850 56.100 -0.034 0.000 1.073 335 R CB 0.333 30.624 30.300 -0.015 0.000 1.336 335 R HN 0.002 nan 8.270 nan 0.000 0.640 336 E N 1.239 121.410 120.200 -0.049 0.000 2.047 336 E HA -0.122 4.228 4.350 0.000 0.000 0.191 336 E C 1.862 178.417 176.600 -0.076 0.000 0.987 336 E CA 1.321 57.688 56.400 -0.056 0.000 0.799 336 E CB -0.143 29.525 29.700 -0.053 0.000 0.752 336 E HN 0.060 nan 8.360 nan 0.000 0.449 337 S N 0.490 116.130 115.700 -0.100 0.000 2.359 337 S HA -0.094 4.376 4.470 0.000 0.000 0.224 337 S C -0.927 173.609 174.600 -0.106 0.000 1.035 337 S CA 1.312 59.437 58.200 -0.124 0.000 1.018 337 S CB -0.820 62.281 63.200 -0.166 0.000 0.876 337 S HN 0.042 nan 8.310 nan 0.000 0.448 338 P HA -0.018 nan 4.420 nan 0.000 0.220 338 P C 1.320 178.582 177.300 -0.063 0.000 1.148 338 P CA 0.949 64.003 63.100 -0.077 0.000 0.803 338 P CB -0.052 31.608 31.700 -0.066 0.000 0.782 339 R N -0.458 120.007 120.500 -0.057 0.000 2.075 339 R HA -0.049 4.291 4.340 0.000 0.000 0.232 339 R C 2.236 178.506 176.300 -0.050 0.000 1.126 339 R CA 1.445 57.517 56.100 -0.047 0.000 0.963 339 R CB -0.881 29.394 30.300 -0.041 0.000 0.858 339 R HN 0.130 nan 8.270 nan 0.000 0.435 340 A N 1.104 123.886 122.820 -0.062 0.000 1.883 340 A HA -0.170 4.150 4.320 0.000 0.000 0.217 340 A C 2.344 179.890 177.584 -0.062 0.000 1.186 340 A CA 1.835 53.833 52.037 -0.065 0.000 0.624 340 A CB -0.790 18.160 19.000 -0.083 0.000 0.822 340 A HN 0.423 nan 8.150 nan 0.000 0.444 341 A N -0.657 122.120 122.820 -0.071 0.000 2.024 341 A HA -0.009 4.311 4.320 0.000 0.000 0.220 341 A C 1.736 179.291 177.584 -0.048 0.000 1.164 341 A CA 1.430 53.427 52.037 -0.066 0.000 0.643 341 A CB -0.527 18.425 19.000 -0.080 0.000 0.806 341 A HN 0.480 nan 8.150 nan 0.000 0.451 342 L N 0.151 121.348 121.223 -0.043 0.000 2.688 342 L HA 0.217 4.557 4.340 0.000 0.000 0.234 342 L C 1.380 178.235 176.870 -0.024 0.000 1.192 342 L CA -0.425 54.397 54.840 -0.031 0.000 0.984 342 L CB -0.358 41.683 42.059 -0.030 0.000 1.232 342 L HN 0.366 nan 8.230 nan 0.000 0.465 343 G N 0.516 109.300 108.800 -0.027 0.000 2.699 343 G HA2 0.098 4.058 3.960 0.000 0.000 0.246 343 G HA3 0.098 4.058 3.960 0.000 0.000 0.246 343 G C -1.501 173.389 174.900 -0.016 0.000 1.219 343 G CA -0.720 44.366 45.100 -0.023 0.000 0.866 343 G HN 0.083 nan 8.290 nan 0.000 0.572 344 P HA -0.063 nan 4.420 nan 0.000 0.216 344 P C 1.128 178.424 177.300 -0.007 0.000 1.154 344 P CA 1.439 64.533 63.100 -0.010 0.000 0.865 344 P CB 0.282 31.975 31.700 -0.011 0.000 0.789 345 S N -1.578 114.117 115.700 -0.008 0.000 2.835 345 S HA 0.392 4.862 4.470 0.000 0.000 0.248 345 S C 0.739 175.336 174.600 -0.004 0.000 1.070 345 S CA -0.363 57.834 58.200 -0.005 0.000 1.090 345 S CB 0.357 63.553 63.200 -0.007 0.000 0.978 345 S HN 0.186 nan 8.310 nan 0.000 0.510 346 G N 2.637 111.433 108.800 -0.006 0.000 2.525 346 G HA2 0.285 4.245 3.960 0.000 0.000 0.276 346 G HA3 0.285 4.245 3.960 0.000 0.000 0.276 346 G C -1.800 173.103 174.900 0.005 0.000 1.388 346 G CA -0.938 44.156 45.100 -0.010 0.000 1.050 346 G HN 0.143 nan 8.290 nan 0.000 0.520 347 P HA 0.025 nan 4.420 nan 0.000 0.225 347 P C 1.742 179.072 177.300 0.050 0.000 1.156 347 P CA 0.162 63.275 63.100 0.023 0.000 0.787 347 P CB 0.180 31.874 31.700 -0.010 0.000 0.802 348 V N 0.137 120.062 119.914 0.018 0.000 2.407 348 V HA -0.114 4.006 4.120 0.000 0.000 0.245 348 V C 2.491 178.634 176.094 0.082 0.000 1.041 348 V CA 1.969 64.286 62.300 0.028 0.000 1.040 348 V CB -1.532 30.281 31.823 -0.016 0.000 0.671 348 V HN 0.079 nan 8.190 nan 0.000 0.455 349 A N 0.051 122.902 122.820 0.052 0.000 1.873 349 A HA -0.198 4.122 4.320 0.000 0.000 0.215 349 A C 2.371 179.992 177.584 0.062 0.000 1.186 349 A CA 2.440 54.505 52.037 0.048 0.000 0.616 349 A CB -0.962 18.051 19.000 0.022 0.000 0.823 349 A HN 0.483 nan 8.150 nan 0.000 0.442 350 T N -0.713 113.880 114.554 0.065 0.000 2.915 350 T HA -0.091 4.259 4.350 0.000 0.000 0.269 350 T C 1.516 176.267 174.700 0.085 0.000 1.071 350 T CA 1.207 63.340 62.100 0.055 0.000 1.132 350 T CB -0.390 68.504 68.868 0.044 0.000 0.878 350 T HN 0.434 nan 8.240 nan 0.000 0.479 351 F N 3.057 122.997 119.950 -0.016 0.000 2.154 351 F HA -0.245 4.282 4.527 0.000 0.000 0.301 351 F C 2.526 178.321 175.800 -0.009 0.000 1.087 351 F CA 1.837 59.830 58.000 -0.012 0.000 1.274 351 F CB -1.045 37.949 39.000 -0.011 0.000 1.009 351 F HN 0.266 nan 8.300 nan 0.000 0.485 352 T N -2.374 112.132 114.554 -0.079 0.000 2.778 352 T HA -0.234 4.116 4.350 0.000 0.000 0.269 352 T C 1.588 176.168 174.700 -0.201 0.000 1.050 352 T CA 1.581 63.583 62.100 -0.164 0.000 1.137 352 T CB -0.709 68.135 68.868 -0.040 0.000 0.860 352 T HN 0.289 nan 8.240 nan 0.000 0.468 353 D N 1.546 121.857 120.400 -0.149 0.000 2.144 353 D HA -0.017 4.623 4.640 0.000 0.000 0.200 353 D C 2.171 178.367 176.300 -0.174 0.000 0.978 353 D CA 0.978 54.898 54.000 -0.132 0.000 0.833 353 D CB -0.194 40.558 40.800 -0.081 0.000 0.961 353 D HN 0.494 nan 8.370 nan 0.000 0.470 354 K N 0.490 120.745 120.400 -0.241 0.000 2.097 354 K HA -0.052 4.268 4.320 0.000 0.000 0.205 354 K C 2.205 178.638 176.600 -0.279 0.000 1.050 354 K CA 0.458 56.602 56.287 -0.239 0.000 0.938 354 K CB -0.005 32.354 32.500 -0.235 0.000 0.718 354 K HN -0.011 nan 8.250 nan 0.000 0.442 355 V N 1.801 121.456 119.914 -0.432 0.000 2.295 355 V HA -0.253 3.867 4.120 0.000 0.000 0.246 355 V C 1.973 177.979 176.094 -0.145 0.000 1.049 355 V CA 1.842 63.963 62.300 -0.298 0.000 1.024 355 V CB -0.395 31.224 31.823 -0.340 0.000 0.648 355 V HN 0.338 nan 8.190 nan 0.000 0.447 356 E N 0.203 120.310 120.200 -0.155 0.000 2.072 356 E HA -0.143 4.207 4.350 0.000 0.000 0.191 356 E C 2.313 178.828 176.600 -0.140 0.000 0.985 356 E CA 1.226 57.549 56.400 -0.128 0.000 0.801 356 E CB -0.379 29.241 29.700 -0.133 0.000 0.750 356 E HN 0.579 nan 8.360 nan 0.000 0.452 357 A N 1.503 124.242 122.820 -0.136 0.000 1.972 357 A HA -0.145 4.175 4.320 0.000 0.000 0.219 357 A C 1.623 179.148 177.584 -0.100 0.000 1.169 357 A CA 0.835 52.795 52.037 -0.128 0.000 0.635 357 A CB -0.310 18.624 19.000 -0.110 0.000 0.810 357 A HN 0.014 nan 8.150 nan 0.000 0.446 361 R N 0.303 120.710 120.500 -0.155 0.000 2.285 361 R HA 0.053 4.393 4.340 0.000 0.000 0.213 361 R C 0.832 176.838 176.300 -0.489 0.000 1.068 361 R CA 1.363 57.233 56.100 -0.384 0.000 1.004 361 R CB 0.049 29.995 30.300 -0.591 0.000 0.873 361 R HN 0.246 nan 8.270 nan 0.000 0.467 362 F N -2.080 117.970 119.950 0.166 0.000 2.683 362 F HA 0.192 4.719 4.527 0.000 0.000 0.306 362 F C 0.502 176.423 175.800 0.202 0.000 1.102 362 F CA -0.852 57.237 58.000 0.150 0.000 1.244 362 F CB 0.266 39.336 39.000 0.116 0.000 1.029 362 F HN 0.015 nan 8.300 nan 0.000 0.545 363 W N 4.111 125.464 121.300 0.089 0.000 2.238 363 W HA 0.234 4.894 4.660 0.000 0.000 0.321 363 W C -1.933 174.607 176.519 0.035 0.000 1.293 363 W CA -1.674 55.705 57.345 0.056 0.000 1.204 363 W CB 0.765 30.239 29.460 0.023 0.000 1.167 363 W HN -0.136 nan 8.180 nan 0.000 0.553 364 P HA 0.118 nan 4.420 nan 0.000 0.266 364 P C -0.694 176.640 177.300 0.057 0.000 1.195 364 P CA 0.609 63.692 63.100 -0.028 0.000 0.768 364 P CB 0.384 32.008 31.700 -0.127 0.000 0.838 365 K N 0.344 120.771 120.400 0.045 0.000 2.375 365 K HA 0.787 5.107 4.320 0.000 0.000 0.249 365 K C 0.262 176.879 176.600 0.027 0.000 0.942 365 K CA 0.033 56.350 56.287 0.050 0.000 0.806 365 K CB 0.452 32.981 32.500 0.049 0.000 1.227 365 K HN 1.005 nan 8.250 nan 0.000 0.430 366 T N 0.000 114.570 114.554 0.027 0.000 3.816 366 T HA 0.000 4.350 4.350 0.000 0.000 0.228 366 T CA 0.000 62.110 62.100 0.016 0.000 1.349 366 T CB 0.000 68.875 68.868 0.012 0.000 0.612 366 T HN 0.000 nan 8.240 nan 0.000 0.658