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 2wnw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGRLISSDP YRQQFLVERA VSFSHRQRDC SELISVLPRH ALQQIDGFGG DATA SEQUENCE SFTEGAGVVF NSMSEKTKAQ FLSLYFSAQE HNYTLARMPI QSCDFSLGNY DATA SEQUENCE AYVDSSADLQ QGRLSFSRDE AHLIPLISGA LRLNPHMKLM ASPWSPPAFM DATA SEQUENCE KTNNDMNGGG KLRRECYADW ADIIINYLLE YRRHGINVQA LSVQNEPVAV DATA SEQUENCE KTWDSCLYSV EEETAFAVQY LRPRLARQGM DEMEIYIWDH DKDGLVDWAE DATA SEQUENCE LAFADEANYK GINGLAFHWY TGDHFSQIQY LAQCLPDKKL LFSEGCVPME DATA SEQUENCE SDAGSQIRHW HTYLHDMIGN FKSGCSGFID WNLLLNSEGG PNHQGNLCEA DATA SEQUENCE PIQYDAQNDV LRRNHSWYGI GHFCRYVRPG ARVMLSSSYD NLLEEVGFVN DATA SEQUENCE PDGERVLVVY NRDVQERRCR VLDGDKEIAL TLPPSGASTL LWRQES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.432 176.300 0.220 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 K N 2.696 123.238 120.400 0.236 0.000 2.409 2 K HA 1.053 5.367 4.320 -0.010 0.000 0.252 2 K C -0.632 176.156 176.600 0.314 0.000 1.036 2 K CA -0.811 55.630 56.287 0.257 0.000 0.871 2 K CB 2.640 35.225 32.500 0.142 0.000 1.374 2 K HN 0.738 nan 8.250 nan 0.000 0.459 3 G N 0.026 108.962 108.800 0.227 0.000 2.570 3 G HA2 0.432 4.386 3.960 -0.010 0.000 0.310 3 G HA3 0.432 4.386 3.960 -0.010 0.000 0.310 3 G C -1.664 173.304 174.900 0.112 0.000 1.266 3 G CA -1.081 44.163 45.100 0.239 0.000 0.825 3 G HN 0.434 nan 8.290 nan 0.000 0.483 4 R N -0.787 119.771 120.500 0.096 0.000 2.670 4 R HA 0.631 4.965 4.340 -0.010 0.000 0.289 4 R C -1.641 174.647 176.300 -0.021 0.000 0.965 4 R CA -0.749 55.364 56.100 0.022 0.000 0.899 4 R CB 2.434 32.739 30.300 0.009 0.000 1.173 4 R HN 0.376 nan 8.270 nan 0.000 0.456 5 L N 3.653 124.849 121.223 -0.045 0.000 2.325 5 L HA 0.510 4.844 4.340 -0.010 0.000 0.281 5 L C -1.445 175.396 176.870 -0.049 0.000 1.004 5 L CA -0.580 54.225 54.840 -0.058 0.000 0.823 5 L CB 1.538 43.559 42.059 -0.064 0.000 1.236 5 L HN 0.493 nan 8.230 nan 0.000 0.415 6 I N 4.148 124.681 120.570 -0.062 0.000 2.354 6 I HA 0.476 4.640 4.170 -0.010 0.000 0.286 6 I C -0.240 175.960 176.117 0.139 0.000 1.007 6 I CA 0.279 61.570 61.300 -0.015 0.000 1.167 6 I CB 1.547 39.455 38.000 -0.154 0.000 1.320 6 I HN 0.535 nan 8.210 nan 0.000 0.458 7 S N 3.608 119.395 115.700 0.146 0.000 2.482 7 S HA 0.703 5.167 4.470 -0.010 0.000 0.303 7 S C -0.378 174.353 174.600 0.218 0.000 1.091 7 S CA -0.748 57.568 58.200 0.194 0.000 1.057 7 S CB 1.686 64.936 63.200 0.083 0.000 1.031 7 S HN 0.492 nan 8.310 nan 0.000 0.485 8 S N 1.692 117.569 115.700 0.295 0.000 2.500 8 S HA 0.511 4.975 4.470 -0.010 0.000 0.301 8 S C -1.166 173.425 174.600 -0.016 0.000 1.092 8 S CA -0.722 57.593 58.200 0.192 0.000 1.030 8 S CB 1.309 64.901 63.200 0.655 0.000 1.031 8 S HN 0.722 nan 8.310 nan 0.000 0.483 9 D N 2.774 122.993 120.400 -0.300 0.000 2.400 9 D HA 0.302 4.936 4.640 -0.010 0.000 0.272 9 D C -1.618 174.330 176.300 -0.585 0.000 1.220 9 D CA -2.141 51.692 54.000 -0.278 0.000 0.897 9 D CB 1.140 41.838 40.800 -0.170 0.000 1.134 9 D HN 0.136 nan 8.370 nan 0.000 0.507 10 P HA -0.221 nan 4.420 nan 0.000 0.216 10 P C 1.161 178.143 177.300 -0.531 0.000 1.153 10 P CA 1.010 63.509 63.100 -1.003 0.000 0.858 10 P CB 0.113 31.118 31.700 -1.157 0.000 0.789 11 Y N 0.206 120.356 120.300 -0.249 0.000 2.483 11 Y HA -0.076 4.467 4.550 -0.011 0.000 0.291 11 Y C 2.419 178.236 175.900 -0.139 0.000 1.143 11 Y CA 1.121 59.146 58.100 -0.125 0.000 1.289 11 Y CB -0.588 37.828 38.460 -0.074 0.000 0.983 11 Y HN -0.061 nan 8.280 nan 0.000 0.556 12 R N -0.159 120.286 120.500 -0.092 0.000 2.468 12 R HA 0.071 4.405 4.340 -0.010 0.000 0.280 12 R C 0.129 176.303 176.300 -0.211 0.000 0.963 12 R CA 0.080 56.112 56.100 -0.112 0.000 1.083 12 R CB 0.370 30.607 30.300 -0.105 0.000 1.200 12 R HN 0.162 nan 8.270 nan 0.000 0.541 13 Q N 0.085 119.676 119.800 -0.348 0.000 2.481 13 Q HA -0.211 4.123 4.340 -0.010 0.000 0.272 13 Q C -0.871 174.799 176.000 -0.550 0.000 1.157 13 Q CA 1.088 56.646 55.803 -0.408 0.000 0.935 13 Q CB -1.424 27.256 28.738 -0.097 0.000 1.338 13 Q HN 0.289 nan 8.270 nan 0.000 0.494 14 Q N -0.160 119.198 119.800 -0.736 0.000 2.340 14 Q HA 0.624 4.958 4.340 -0.010 0.000 0.259 14 Q C -0.965 174.584 176.000 -0.750 0.000 0.964 14 Q CA 0.217 55.713 55.803 -0.512 0.000 0.900 14 Q CB 0.683 29.248 28.738 -0.289 0.000 1.228 14 Q HN 0.091 nan 8.270 nan 0.000 0.449 15 F N 2.323 122.137 119.950 -0.227 0.000 2.532 15 F HA 0.420 4.942 4.527 -0.009 0.000 0.321 15 F C 0.249 176.054 175.800 0.009 0.000 1.089 15 F CA -1.205 56.681 58.000 -0.190 0.000 0.926 15 F CB 1.295 39.881 39.000 -0.690 0.000 1.168 15 F HN 0.358 nan 8.300 nan 0.000 0.459 16 L N 2.251 123.658 121.223 0.307 0.000 3.762 16 L HA -0.195 4.138 4.340 -0.010 0.000 0.460 16 L C -0.919 176.037 176.870 0.143 0.000 1.255 16 L CA -0.237 54.717 54.840 0.189 0.000 0.783 16 L CB -1.856 40.343 42.059 0.234 0.000 1.600 16 L HN 0.302 nan 8.230 nan 0.000 0.862 17 V N 0.385 120.363 119.914 0.106 0.000 2.408 17 V HA 0.220 4.334 4.120 -0.010 0.000 0.267 17 V C 0.728 176.853 176.094 0.053 0.000 1.047 17 V CA -0.071 62.269 62.300 0.066 0.000 0.937 17 V CB 1.575 33.417 31.823 0.032 0.000 0.999 17 V HN 0.341 nan 8.190 nan 0.000 0.472 18 E N 6.011 126.239 120.200 0.048 0.000 2.214 18 E HA 0.751 5.095 4.350 -0.010 0.000 0.274 18 E C -0.361 176.250 176.600 0.018 0.000 0.977 18 E CA -0.859 55.558 56.400 0.028 0.000 0.827 18 E CB 1.357 31.080 29.700 0.039 0.000 1.130 18 E HN 0.807 nan 8.360 nan 0.000 0.394 19 R N 1.300 121.803 120.500 0.004 0.000 2.629 19 R HA 0.604 4.938 4.340 -0.010 0.000 0.266 19 R C -1.642 174.655 176.300 -0.006 0.000 1.051 19 R CA -0.883 55.217 56.100 0.001 0.000 0.895 19 R CB 0.877 31.174 30.300 -0.006 0.000 1.246 19 R HN 0.413 nan 8.270 nan 0.000 0.459 20 A N 1.960 124.781 122.820 0.000 0.000 2.425 20 A HA 0.546 4.860 4.320 -0.010 0.000 0.249 20 A C 0.349 177.924 177.584 -0.016 0.000 1.084 20 A CA -0.054 51.985 52.037 0.003 0.000 0.781 20 A CB 0.515 19.523 19.000 0.014 0.000 1.019 20 A HN 0.925 nan 8.150 nan 0.000 0.490 21 V N -0.251 119.648 119.914 -0.024 0.000 3.159 21 V HA 0.960 5.074 4.120 -0.010 0.000 0.308 21 V C -0.295 175.770 176.094 -0.049 0.000 1.190 21 V CA -0.091 62.169 62.300 -0.067 0.000 1.037 21 V CB 1.611 33.350 31.823 -0.140 0.000 1.060 21 V HN 1.614 nan 8.190 nan 0.000 0.437 22 S N 0.659 116.311 115.700 -0.081 0.000 2.549 22 S HA 0.814 5.278 4.470 -0.010 0.000 0.280 22 S C -0.957 173.600 174.600 -0.072 0.000 1.109 22 S CA -0.614 57.584 58.200 -0.003 0.000 0.905 22 S CB 1.509 64.731 63.200 0.037 0.000 1.081 22 S HN 0.718 nan 8.310 nan 0.000 0.477 23 F N 1.477 121.374 119.950 -0.088 0.000 2.375 23 F HA 0.638 5.159 4.527 -0.010 0.000 0.313 23 F C 1.243 177.008 175.800 -0.060 0.000 1.176 23 F CA 0.121 58.053 58.000 -0.114 0.000 1.142 23 F CB 1.386 40.293 39.000 -0.155 0.000 1.275 23 F HN 0.664 nan 8.300 nan 0.000 0.544 24 S N -1.571 114.218 115.700 0.148 0.000 2.632 24 S HA 0.262 4.726 4.470 -0.010 0.000 0.289 24 S C -1.437 173.231 174.600 0.114 0.000 1.115 24 S CA -0.749 57.511 58.200 0.101 0.000 0.889 24 S CB 1.296 64.523 63.200 0.046 0.000 1.116 24 S HN 0.583 nan 8.310 nan 0.000 0.486 25 H N 2.232 121.320 119.070 0.029 0.000 2.928 25 H HA 0.241 4.787 4.556 -0.015 0.000 0.338 25 H C 0.727 176.063 175.328 0.014 0.000 1.047 25 H CA 0.079 56.138 56.048 0.018 0.000 1.435 25 H CB 0.454 30.221 29.762 0.009 0.000 1.428 25 H HN 0.545 nan 8.280 nan 0.000 0.590 26 R N 3.444 123.667 120.500 -0.461 0.000 2.734 26 R HA 0.095 4.429 4.340 -0.010 0.000 0.266 26 R C -0.570 175.610 176.300 -0.200 0.000 1.044 26 R CA -0.329 55.606 56.100 -0.275 0.000 1.128 26 R CB 0.460 30.608 30.300 -0.253 0.000 1.010 26 R HN 0.668 nan 8.270 nan 0.000 0.461 27 Q N 1.231 120.975 119.800 -0.094 0.000 2.260 27 Q HA 0.189 4.523 4.340 -0.010 0.000 0.238 27 Q C 0.771 176.742 176.000 -0.049 0.000 0.948 27 Q CA -0.723 55.055 55.803 -0.043 0.000 0.895 27 Q CB 1.498 30.215 28.738 -0.035 0.000 1.218 27 Q HN 0.577 nan 8.270 nan 0.000 0.470 28 R N 0.688 121.175 120.500 -0.022 0.000 2.096 28 R HA -0.129 4.205 4.340 -0.010 0.000 0.235 28 R C 0.136 176.419 176.300 -0.029 0.000 1.127 28 R CA 1.040 57.129 56.100 -0.019 0.000 0.968 28 R CB -0.175 30.124 30.300 -0.002 0.000 0.861 28 R HN 0.729 nan 8.270 nan 0.000 0.440 29 D N -1.055 119.325 120.400 -0.033 0.000 2.506 29 D HA -0.108 4.526 4.640 -0.010 0.000 0.234 29 D C -0.206 176.063 176.300 -0.053 0.000 1.143 29 D CA 0.324 54.299 54.000 -0.042 0.000 0.871 29 D CB 0.725 41.496 40.800 -0.049 0.000 1.190 29 D HN 0.120 nan 8.370 nan 0.000 0.459 30 C N 3.276 122.545 119.300 -0.052 0.000 2.760 30 C HA 0.286 4.740 4.460 -0.010 0.000 0.293 30 C C 0.486 175.428 174.990 -0.082 0.000 1.383 30 C CA -0.274 58.711 59.018 -0.055 0.000 1.771 30 C CB -2.009 25.712 27.740 -0.031 0.000 2.353 30 C HN 0.619 nan 8.230 nan 0.000 0.578 31 S N 0.426 116.056 115.700 -0.117 0.000 2.646 31 S HA 0.454 4.918 4.470 -0.010 0.000 0.276 31 S C 0.198 174.586 174.600 -0.353 0.000 1.222 31 S CA -0.014 58.072 58.200 -0.191 0.000 1.014 31 S CB 0.492 63.597 63.200 -0.159 0.000 0.991 31 S HN 0.573 nan 8.310 nan 0.000 0.533 32 E N -0.346 119.414 120.200 -0.733 0.000 2.440 32 E HA -0.173 4.171 4.350 -0.010 0.000 0.246 32 E C -0.819 175.359 176.600 -0.704 0.000 1.165 32 E CA 0.386 55.914 56.400 -1.452 0.000 0.726 32 E CB -1.663 27.550 29.700 -0.811 0.000 1.271 32 E HN 0.563 nan 8.360 nan 0.000 0.397 33 L N 0.552 121.590 121.223 -0.309 0.000 2.343 33 L HA 0.529 4.862 4.340 -0.010 0.000 0.275 33 L C 0.616 177.590 176.870 0.172 0.000 1.056 33 L CA -0.635 54.193 54.840 -0.020 0.000 0.804 33 L CB 1.036 43.087 42.059 -0.013 0.000 1.203 33 L HN 0.073 nan 8.230 nan 0.000 0.440 34 I N 1.780 122.421 120.570 0.119 0.000 2.437 34 I HA 0.171 4.335 4.170 -0.010 0.000 0.279 34 I C -0.364 175.803 176.117 0.083 0.000 1.028 34 I CA -0.054 61.318 61.300 0.119 0.000 1.142 34 I CB 1.570 39.631 38.000 0.102 0.000 1.266 34 I HN 0.566 nan 8.210 nan 0.000 0.461 35 S N 5.446 121.195 115.700 0.081 0.000 2.523 35 S HA 0.464 4.928 4.470 -0.010 0.000 0.275 35 S C -0.081 174.575 174.600 0.094 0.000 1.281 35 S CA -0.653 57.592 58.200 0.075 0.000 1.050 35 S CB 1.512 64.750 63.200 0.063 0.000 0.937 35 S HN 0.446 nan 8.310 nan 0.000 0.492 36 V N 1.497 121.482 119.914 0.118 0.000 2.540 36 V HA 0.712 4.826 4.120 -0.010 0.000 0.302 36 V C -1.090 175.086 176.094 0.136 0.000 1.035 36 V CA -0.976 61.416 62.300 0.153 0.000 0.873 36 V CB 1.120 33.106 31.823 0.271 0.000 0.992 36 V HN 0.597 nan 8.190 nan 0.000 0.428 37 L N 5.950 127.243 121.223 0.117 0.000 2.495 37 L HA 0.503 4.837 4.340 -0.010 0.000 0.248 37 L C -1.826 175.074 176.870 0.051 0.000 1.229 37 L CA -1.133 53.765 54.840 0.096 0.000 0.942 37 L CB 1.293 43.456 42.059 0.174 0.000 1.242 37 L HN 0.413 nan 8.230 nan 0.000 0.484 38 P HA -0.200 nan 4.420 nan 0.000 0.217 38 P C 1.437 178.697 177.300 -0.067 0.000 1.148 38 P CA 1.187 64.272 63.100 -0.026 0.000 0.828 38 P CB 0.091 31.761 31.700 -0.051 0.000 0.783 39 R N -1.712 118.707 120.500 -0.136 0.000 2.237 39 R HA -0.078 4.255 4.340 -0.010 0.000 0.219 39 R C 0.298 176.436 176.300 -0.270 0.000 1.080 39 R CA 1.061 57.023 56.100 -0.229 0.000 0.995 39 R CB -0.848 29.256 30.300 -0.326 0.000 0.875 39 R HN 0.258 nan 8.270 nan 0.000 0.462 40 H N 1.142 120.215 119.070 0.005 0.000 2.724 40 H HA 0.427 4.977 4.556 -0.011 0.000 0.278 40 H C -0.405 174.925 175.328 0.003 0.000 1.159 40 H CA -0.683 55.368 56.048 0.005 0.000 1.254 40 H CB 0.991 30.758 29.762 0.008 0.000 1.412 40 H HN 0.294 nan 8.280 nan 0.000 0.488 41 A N 4.161 127.043 122.820 0.102 0.000 2.327 41 A HA 0.517 4.831 4.320 -0.010 0.000 0.283 41 A C 0.331 177.954 177.584 0.066 0.000 1.127 41 A CA -0.406 51.670 52.037 0.065 0.000 0.810 41 A CB 0.674 19.700 19.000 0.044 0.000 1.066 41 A HN 0.647 nan 8.150 nan 0.000 0.492 42 L N 0.549 121.804 121.223 0.055 0.000 2.694 42 L HA 0.364 4.698 4.340 -0.010 0.000 0.198 42 L C 0.954 177.863 176.870 0.066 0.000 1.903 42 L CA -0.985 53.887 54.840 0.052 0.000 2.945 42 L CB -0.295 41.789 42.059 0.041 0.000 2.882 42 L HN 0.852 nan 8.230 nan 0.000 0.702 43 Q N 1.563 121.412 119.800 0.082 0.000 2.417 43 Q HA 0.095 4.429 4.340 -0.010 0.000 0.241 43 Q C -0.823 175.254 176.000 0.130 0.000 1.008 43 Q CA -0.123 55.741 55.803 0.102 0.000 0.901 43 Q CB 1.246 30.057 28.738 0.121 0.000 1.259 43 Q HN 0.461 nan 8.270 nan 0.000 0.489 44 Q N 1.527 121.398 119.800 0.119 0.000 2.235 44 Q HA 0.492 4.826 4.340 -0.010 0.000 0.250 44 Q C -0.703 175.389 176.000 0.153 0.000 0.909 44 Q CA -0.715 55.162 55.803 0.123 0.000 0.910 44 Q CB 0.851 29.640 28.738 0.085 0.000 1.223 44 Q HN 0.670 nan 8.270 nan 0.000 0.432 45 I N 0.044 120.709 120.570 0.159 0.000 2.562 45 I HA 0.401 4.565 4.170 -0.010 0.000 0.301 45 I C -0.379 175.780 176.117 0.071 0.000 1.003 45 I CA -0.319 61.072 61.300 0.152 0.000 1.127 45 I CB 1.781 39.889 38.000 0.179 0.000 1.304 45 I HN 0.497 nan 8.210 nan 0.000 0.446 46 D N 3.189 123.613 120.400 0.039 0.000 2.346 46 D HA 0.367 5.001 4.640 -0.010 0.000 0.206 46 D C 0.837 177.129 176.300 -0.013 0.000 1.001 46 D CA 1.188 55.200 54.000 0.019 0.000 0.871 46 D CB 0.807 41.625 40.800 0.030 0.000 0.943 46 D HN 0.987 nan 8.370 nan 0.000 0.518 47 G N -0.489 108.248 108.800 -0.107 0.000 2.340 47 G HA2 0.219 4.173 3.960 -0.010 0.000 0.282 47 G HA3 0.219 4.173 3.960 -0.010 0.000 0.282 47 G C -1.776 172.909 174.900 -0.358 0.000 1.312 47 G CA -1.084 43.968 45.100 -0.079 0.000 0.942 47 G HN -0.000 nan 8.290 nan 0.000 0.495 48 F N -0.155 119.794 119.950 -0.002 0.000 2.601 48 F HA 0.873 5.394 4.527 -0.010 0.000 0.309 48 F C 0.779 176.377 175.800 -0.338 0.000 1.089 48 F CA 0.373 58.369 58.000 -0.006 0.000 0.940 48 F CB 2.318 41.327 39.000 0.015 0.000 1.273 48 F HN 1.342 nan 8.300 nan 0.000 0.450 49 G N -0.274 108.247 108.800 -0.464 0.000 2.427 49 G HA2 0.582 4.536 3.960 -0.010 0.000 0.306 49 G HA3 0.582 4.536 3.960 -0.010 0.000 0.306 49 G C -1.421 172.899 174.900 -0.966 0.000 1.280 49 G CA -0.059 44.306 45.100 -1.224 0.000 0.837 49 G HN 1.016 nan 8.290 nan 0.000 0.482 50 G N -1.197 107.200 108.800 -0.672 0.000 3.022 50 G HA2 0.652 4.606 3.960 -0.010 0.000 0.284 50 G HA3 0.652 4.606 3.960 -0.010 0.000 0.284 50 G C -0.945 173.721 174.900 -0.390 0.000 1.375 50 G CA -0.047 44.834 45.100 -0.364 0.000 0.902 50 G HN 1.093 nan 8.290 nan 0.000 0.538 51 S N -0.734 114.790 115.700 -0.295 0.000 2.501 51 S HA 0.616 5.079 4.470 -0.010 0.000 0.301 51 S C -1.211 173.189 174.600 -0.333 0.000 1.096 51 S CA -0.342 57.708 58.200 -0.250 0.000 1.063 51 S CB 1.176 64.435 63.200 0.098 0.000 1.042 51 S HN 0.342 nan 8.310 nan 0.000 0.494 52 F N 2.275 122.230 119.950 0.009 0.000 2.405 52 F HA 0.464 4.985 4.527 -0.010 0.000 0.355 52 F C 1.209 176.990 175.800 -0.032 0.000 1.121 52 F CA -0.515 57.483 58.000 -0.004 0.000 1.112 52 F CB 1.238 40.265 39.000 0.045 0.000 1.126 52 F HN 0.532 nan 8.300 nan 0.000 0.481 53 T N -1.679 112.906 114.554 0.052 0.000 2.916 53 T HA 0.262 4.606 4.350 -0.010 0.000 0.292 53 T C 0.733 175.475 174.700 0.070 0.000 1.064 53 T CA -0.818 61.269 62.100 -0.021 0.000 1.011 53 T CB 1.888 70.578 68.868 -0.298 0.000 1.152 53 T HN 0.677 nan 8.240 nan 0.000 0.510 54 E N 0.798 121.076 120.200 0.130 0.000 2.118 54 E HA -0.091 4.253 4.350 -0.010 0.000 0.195 54 E C 2.064 178.700 176.600 0.061 0.000 0.992 54 E CA 1.756 58.250 56.400 0.158 0.000 0.804 54 E CB -0.967 28.893 29.700 0.267 0.000 0.741 54 E HN 0.854 nan 8.360 nan 0.000 0.458 55 G N 0.742 109.572 108.800 0.051 0.000 2.459 55 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.217 55 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.217 55 G C 1.703 176.603 174.900 -0.001 0.000 1.183 55 G CA 1.080 46.204 45.100 0.039 0.000 0.776 55 G HN 0.440 nan 8.290 nan 0.000 0.552 56 A N 0.781 123.578 122.820 -0.039 0.000 1.933 56 A HA 0.151 4.464 4.320 -0.010 0.000 0.218 56 A C 2.696 180.309 177.584 0.049 0.000 1.175 56 A CA 2.131 54.156 52.037 -0.021 0.000 0.628 56 A CB -1.035 17.946 19.000 -0.031 0.000 0.814 56 A HN 0.554 nan 8.150 nan 0.000 0.444 57 G N -0.650 108.197 108.800 0.077 0.000 2.418 57 G HA2 -0.102 3.851 3.960 -0.010 0.000 0.217 57 G HA3 -0.102 3.851 3.960 -0.010 0.000 0.217 57 G C 1.505 176.462 174.900 0.096 0.000 1.158 57 G CA 1.181 46.355 45.100 0.123 0.000 0.771 57 G HN 0.310 nan 8.290 nan 0.000 0.545 58 V N 0.476 120.376 119.914 -0.022 0.000 2.407 58 V HA -0.156 3.958 4.120 -0.010 0.000 0.248 58 V C 3.028 179.093 176.094 -0.048 0.000 1.055 58 V CA 1.424 63.658 62.300 -0.111 0.000 1.049 58 V CB -0.177 31.518 31.823 -0.214 0.000 0.662 58 V HN 0.249 nan 8.190 nan 0.000 0.455 59 V N -0.580 119.323 119.914 -0.017 0.000 2.358 59 V HA -0.242 3.872 4.120 -0.010 0.000 0.246 59 V C 2.150 178.181 176.094 -0.104 0.000 1.047 59 V CA 2.309 64.601 62.300 -0.014 0.000 1.035 59 V CB -0.742 31.084 31.823 0.004 0.000 0.658 59 V HN 0.590 nan 8.190 nan 0.000 0.452 60 F N 2.183 121.986 119.950 -0.245 0.000 2.102 60 F HA -0.185 4.335 4.527 -0.010 0.000 0.298 60 F C 2.241 177.905 175.800 -0.226 0.000 1.105 60 F CA 1.915 59.718 58.000 -0.328 0.000 1.239 60 F CB -0.473 38.400 39.000 -0.212 0.000 0.991 60 F HN 0.189 nan 8.300 nan 0.000 0.474 61 N N 0.243 118.833 118.700 -0.184 0.000 2.289 61 N HA -0.158 4.576 4.740 -0.010 0.000 0.184 61 N C 1.985 177.344 175.510 -0.251 0.000 1.016 61 N CA 1.412 54.319 53.050 -0.239 0.000 0.872 61 N CB -0.701 37.763 38.487 -0.039 0.000 0.973 61 N HN 0.481 nan 8.380 nan 0.000 0.433 62 S N -0.666 114.915 115.700 -0.197 0.000 2.562 62 S HA 0.129 4.593 4.470 -0.010 0.000 0.221 62 S C 0.833 175.359 174.600 -0.124 0.000 0.975 62 S CA -0.184 57.956 58.200 -0.099 0.000 0.918 62 S CB -0.101 63.110 63.200 0.019 0.000 0.772 62 S HN 0.105 nan 8.310 nan 0.000 0.531 63 M N 2.891 122.240 119.600 -0.417 0.000 2.241 63 M HA 0.286 4.760 4.480 -0.010 0.000 0.335 63 M C 0.750 176.876 176.300 -0.290 0.000 1.122 63 M CA -0.451 54.524 55.300 -0.542 0.000 1.164 63 M CB 1.061 33.128 32.600 -0.889 0.000 1.459 63 M HN 0.340 nan 8.290 nan 0.000 0.461 64 S N 0.327 115.942 115.700 -0.141 0.000 2.589 64 S HA 0.056 4.520 4.470 -0.010 0.000 0.265 64 S C 0.774 175.294 174.600 -0.133 0.000 1.342 64 S CA -0.515 57.631 58.200 -0.089 0.000 1.005 64 S CB 0.914 64.103 63.200 -0.019 0.000 0.909 64 S HN 0.742 nan 8.310 nan 0.000 0.555 65 E N 0.787 120.930 120.200 -0.095 0.000 2.153 65 E HA -0.108 4.236 4.350 -0.010 0.000 0.194 65 E C 1.914 178.486 176.600 -0.047 0.000 0.988 65 E CA 1.435 57.785 56.400 -0.082 0.000 0.811 65 E CB -0.191 29.479 29.700 -0.050 0.000 0.746 65 E HN 0.777 nan 8.360 nan 0.000 0.466 66 K N -0.715 119.667 120.400 -0.031 0.000 2.026 66 K HA -0.116 4.198 4.320 -0.010 0.000 0.208 66 K C 1.906 178.504 176.600 -0.003 0.000 1.048 66 K CA 1.783 58.066 56.287 -0.007 0.000 0.929 66 K CB -0.188 32.311 32.500 -0.001 0.000 0.713 66 K HN 0.086 nan 8.250 nan 0.000 0.439 67 T N 1.327 115.866 114.554 -0.025 0.000 2.821 67 T HA -0.084 4.260 4.350 -0.010 0.000 0.267 67 T C 1.580 176.273 174.700 -0.011 0.000 1.046 67 T CA 1.309 63.392 62.100 -0.029 0.000 1.139 67 T CB -0.053 68.768 68.868 -0.078 0.000 0.871 67 T HN 0.306 nan 8.240 nan 0.000 0.454 68 K N 1.191 121.545 120.400 -0.077 0.000 2.063 68 K HA -0.060 4.253 4.320 -0.010 0.000 0.208 68 K C 2.672 179.429 176.600 0.262 0.000 1.048 68 K CA 1.340 57.652 56.287 0.042 0.000 0.928 68 K CB -0.321 32.072 32.500 -0.179 0.000 0.713 68 K HN 0.297 nan 8.250 nan 0.000 0.442 69 A N 1.516 124.418 122.820 0.137 0.000 1.877 69 A HA -0.263 4.051 4.320 -0.010 0.000 0.216 69 A C 2.187 179.845 177.584 0.122 0.000 1.186 69 A CA 1.702 53.818 52.037 0.131 0.000 0.620 69 A CB -0.614 18.428 19.000 0.071 0.000 0.822 69 A HN 0.427 nan 8.150 nan 0.000 0.443 70 Q N -1.578 118.276 119.800 0.090 0.000 2.050 70 Q HA -0.217 4.117 4.340 -0.010 0.000 0.202 70 Q C 1.921 177.950 176.000 0.048 0.000 0.980 70 Q CA 1.996 57.826 55.803 0.044 0.000 0.840 70 Q CB -0.353 28.396 28.738 0.017 0.000 0.898 70 Q HN 0.613 nan 8.270 nan 0.000 0.424 71 F N 1.166 121.114 119.950 -0.004 0.000 2.069 71 F HA -0.224 4.297 4.527 -0.010 0.000 0.298 71 F C 1.785 177.655 175.800 0.117 0.000 1.113 71 F CA 1.646 59.655 58.000 0.015 0.000 1.214 71 F CB -0.356 38.715 39.000 0.119 0.000 0.978 71 F HN 0.084 nan 8.300 nan 0.000 0.474 72 L N -0.596 120.728 121.223 0.167 0.000 2.083 72 L HA -0.223 4.111 4.340 -0.010 0.000 0.209 72 L C 2.507 179.450 176.870 0.121 0.000 1.083 72 L CA 1.421 56.381 54.840 0.199 0.000 0.752 72 L CB -0.934 41.316 42.059 0.319 0.000 0.899 72 L HN 0.124 nan 8.230 nan 0.000 0.433 73 S N -0.133 115.596 115.700 0.049 0.000 2.368 73 S HA -0.115 4.349 4.470 -0.010 0.000 0.224 73 S C 1.883 176.439 174.600 -0.074 0.000 1.029 73 S CA 0.829 59.040 58.200 0.018 0.000 0.988 73 S CB -0.200 63.009 63.200 0.015 0.000 0.838 73 S HN 0.155 nan 8.310 nan 0.000 0.462 74 L N 0.312 121.423 121.223 -0.187 0.000 2.042 74 L HA -0.046 4.287 4.340 -0.010 0.000 0.210 74 L C 1.846 178.515 176.870 -0.336 0.000 1.076 74 L CA 1.713 56.388 54.840 -0.275 0.000 0.749 74 L CB -1.065 40.677 42.059 -0.529 0.000 0.893 74 L HN 0.422 nan 8.230 nan 0.000 0.432 75 Y N -3.072 116.860 120.300 -0.614 0.000 2.343 75 Y HA -0.075 4.469 4.550 -0.010 0.000 0.294 75 Y C 1.792 177.030 175.900 -1.103 0.000 1.122 75 Y CA 0.236 57.670 58.100 -1.110 0.000 1.173 75 Y CB 0.220 37.666 38.460 -1.690 0.000 1.077 75 Y HN 0.027 nan 8.280 nan 0.000 0.542 76 F N -1.611 118.340 119.950 0.001 0.000 2.678 76 F HA 0.187 4.708 4.527 -0.010 0.000 0.305 76 F C 1.018 176.843 175.800 0.041 0.000 1.090 76 F CA -0.362 57.666 58.000 0.047 0.000 1.272 76 F CB 0.261 39.297 39.000 0.060 0.000 1.060 76 F HN -0.281 nan 8.300 nan 0.000 0.576 77 S N 0.952 116.718 115.700 0.110 0.000 2.549 77 S HA 0.430 4.894 4.470 -0.010 0.000 0.279 77 S C 1.415 176.052 174.600 0.061 0.000 1.321 77 S CA 0.072 58.321 58.200 0.083 0.000 1.054 77 S CB 1.311 64.538 63.200 0.044 0.000 0.899 77 S HN 0.299 nan 8.310 nan 0.000 0.497 78 A N 3.883 126.742 122.820 0.064 0.000 2.121 78 A HA -0.024 4.290 4.320 -0.010 0.000 0.218 78 A C 1.829 179.422 177.584 0.015 0.000 1.154 78 A CA 1.193 53.258 52.037 0.047 0.000 0.679 78 A CB -0.433 18.600 19.000 0.055 0.000 0.795 78 A HN 0.831 nan 8.150 nan 0.000 0.458 79 Q N -0.435 119.376 119.800 0.018 0.000 2.360 79 Q HA 0.170 4.504 4.340 -0.010 0.000 0.202 79 Q C 0.902 176.900 176.000 -0.002 0.000 0.915 79 Q CA 0.432 56.242 55.803 0.011 0.000 0.943 79 Q CB 0.405 29.158 28.738 0.026 0.000 1.064 79 Q HN 0.615 nan 8.270 nan 0.000 0.511 80 E N -1.159 119.035 120.200 -0.010 0.000 3.846 80 E HA 0.201 4.545 4.350 -0.010 0.000 0.262 80 E C 0.929 177.503 176.600 -0.043 0.000 0.786 80 E CA -0.459 55.938 56.400 -0.005 0.000 1.620 80 E CB -0.410 29.294 29.700 0.006 0.000 1.928 80 E HN 0.169 nan 8.360 nan 0.000 0.410 81 H N 0.859 119.769 119.070 -0.266 0.000 2.521 81 H HA -0.067 4.483 4.556 -0.010 0.000 0.286 81 H C 0.188 175.399 175.328 -0.194 0.000 1.034 81 H CA 0.678 56.499 56.048 -0.379 0.000 1.278 81 H CB 0.178 29.577 29.762 -0.606 0.000 1.386 81 H HN 0.349 nan 8.280 nan 0.000 0.567 82 N N 0.215 118.913 118.700 -0.004 0.000 2.714 82 N HA -0.257 4.477 4.740 -0.010 0.000 0.252 82 N C -1.018 174.625 175.510 0.222 0.000 1.014 82 N CA 0.214 53.312 53.050 0.079 0.000 0.735 82 N CB -2.014 36.480 38.487 0.013 0.000 0.924 82 N HN 0.422 nan 8.380 nan 0.000 0.540 83 Y N -0.510 119.815 120.300 0.041 0.000 2.717 83 Y HA -0.066 4.478 4.550 -0.011 0.000 0.330 83 Y C 2.022 178.045 175.900 0.205 0.000 1.217 83 Y CA 0.665 58.819 58.100 0.091 0.000 1.506 83 Y CB 0.529 38.963 38.460 -0.043 0.000 1.268 83 Y HN 0.476 nan 8.280 nan 0.000 0.561 84 T N 0.760 115.471 114.554 0.262 0.000 3.003 84 T HA 0.357 4.701 4.350 -0.010 0.000 0.261 84 T C -0.066 174.710 174.700 0.126 0.000 1.003 84 T CA -0.120 62.098 62.100 0.197 0.000 0.917 84 T CB 0.191 69.156 68.868 0.161 0.000 1.084 84 T HN 0.355 nan 8.240 nan 0.000 0.522 85 L N 0.638 121.893 121.223 0.053 0.000 2.327 85 L HA 0.922 5.256 4.340 -0.010 0.000 0.258 85 L C -0.800 176.036 176.870 -0.056 0.000 1.024 85 L CA -1.436 53.395 54.840 -0.016 0.000 0.825 85 L CB 2.166 44.163 42.059 -0.104 0.000 1.386 85 L HN 0.248 nan 8.230 nan 0.000 0.417 86 A N 1.349 124.140 122.820 -0.048 0.000 2.597 86 A HA 0.775 5.089 4.320 -0.010 0.000 0.292 86 A C -1.648 175.923 177.584 -0.022 0.000 1.057 86 A CA -0.590 51.396 52.037 -0.084 0.000 0.674 86 A CB 2.191 21.228 19.000 0.062 0.000 1.278 86 A HN 0.705 nan 8.150 nan 0.000 0.416 87 R N 0.781 121.265 120.500 -0.028 0.000 2.686 87 R HA 0.858 5.192 4.340 -0.010 0.000 0.283 87 R C -0.848 175.579 176.300 0.212 0.000 0.978 87 R CA -0.518 55.624 56.100 0.069 0.000 0.897 87 R CB 1.502 31.798 30.300 -0.007 0.000 1.192 87 R HN 1.063 nan 8.270 nan 0.000 0.457 88 M N 2.157 121.926 119.600 0.282 0.000 2.569 88 M HA 0.623 5.097 4.480 -0.010 0.000 0.279 88 M C -2.883 173.611 176.300 0.325 0.000 1.253 88 M CA -2.244 53.259 55.300 0.339 0.000 0.867 88 M CB 2.831 35.672 32.600 0.403 0.000 1.727 88 M HN 0.346 nan 8.290 nan 0.000 0.467 89 P HA 0.435 nan 4.420 nan 0.000 0.288 89 P C -1.075 176.333 177.300 0.180 0.000 1.267 89 P CA -0.222 63.020 63.100 0.236 0.000 0.815 89 P CB 1.333 32.989 31.700 -0.073 0.000 0.989 90 I N 3.615 124.231 120.570 0.077 0.000 2.287 90 I HA 0.166 4.330 4.170 -0.010 0.000 0.290 90 I C 0.717 176.872 176.117 0.063 0.000 1.069 90 I CA 0.073 61.298 61.300 -0.125 0.000 1.237 90 I CB -0.187 37.593 38.000 -0.366 0.000 1.418 90 I HN 0.529 nan 8.210 nan 0.000 0.481 91 Q N 2.778 122.590 119.800 0.020 0.000 0.373 91 Q HA -0.140 4.193 4.340 -0.010 0.000 0.270 91 Q C -0.101 175.588 176.000 -0.519 0.000 1.089 91 Q CA 0.363 55.935 55.803 -0.384 0.000 0.291 91 Q CB -0.661 27.837 28.738 -0.400 0.000 5.548 91 Q HN 0.804 nan 8.270 nan 0.000 0.300 92 S N -0.302 114.727 115.700 -1.119 0.000 2.579 92 S HA 0.541 5.005 4.470 -0.010 0.000 0.275 92 S C 0.484 174.857 174.600 -0.378 0.000 1.345 92 S CA -0.132 57.520 58.200 -0.914 0.000 1.031 92 S CB 0.581 63.214 63.200 -0.945 0.000 0.892 92 S HN 0.950 nan 8.310 nan 0.000 0.529 93 C N 0.927 119.998 119.300 -0.382 0.000 3.119 93 C HA 0.664 5.118 4.460 -0.010 0.000 0.359 93 C C 1.451 176.277 174.990 -0.274 0.000 1.486 93 C CA -0.117 58.517 59.018 -0.639 0.000 1.556 93 C CB 0.932 27.782 27.740 -1.484 0.000 2.063 93 C HN 0.911 nan 8.230 nan 0.000 0.454 94 D N 0.441 120.592 120.400 -0.415 0.000 2.178 94 D HA -0.148 4.485 4.640 -0.010 0.000 0.201 94 D C 0.526 176.495 176.300 -0.552 0.000 0.980 94 D CA 1.153 54.760 54.000 -0.655 0.000 0.842 94 D CB -0.447 39.550 40.800 -1.337 0.000 0.948 94 D HN 0.597 nan 8.370 nan 0.000 0.472 95 F N 1.450 121.220 119.950 -0.300 0.000 2.659 95 F HA 0.280 4.801 4.527 -0.010 0.000 0.360 95 F C 0.347 176.075 175.800 -0.121 0.000 1.218 95 F CA 0.011 57.866 58.000 -0.241 0.000 1.317 95 F CB 0.046 38.815 39.000 -0.384 0.000 1.697 95 F HN -0.235 nan 8.300 nan 0.000 0.637 96 S N 0.220 115.964 115.700 0.073 0.000 2.618 96 S HA 0.422 4.886 4.470 -0.010 0.000 0.277 96 S C 0.704 175.399 174.600 0.158 0.000 1.138 96 S CA -0.808 57.499 58.200 0.179 0.000 0.844 96 S CB 1.735 65.092 63.200 0.261 0.000 1.127 96 S HN 0.294 nan 8.310 nan 0.000 0.474 97 L N 1.082 122.388 121.223 0.138 0.000 2.376 97 L HA 0.260 4.594 4.340 -0.010 0.000 0.219 97 L C 1.181 178.099 176.870 0.080 0.000 1.133 97 L CA 0.673 55.564 54.840 0.085 0.000 0.816 97 L CB -0.561 41.531 42.059 0.055 0.000 0.933 97 L HN 0.845 nan 8.230 nan 0.000 0.449 98 G N -1.584 107.245 108.800 0.049 0.000 2.313 98 G HA2 0.051 4.005 3.960 -0.010 0.000 0.296 98 G HA3 0.051 4.005 3.960 -0.010 0.000 0.296 98 G C -1.385 173.346 174.900 -0.281 0.000 1.356 98 G CA -0.871 44.099 45.100 -0.218 0.000 0.833 98 G HN -0.133 nan 8.290 nan 0.000 0.552 99 N N -0.068 118.370 118.700 -0.436 0.000 2.479 99 N HA 0.494 5.228 4.740 -0.010 0.000 0.257 99 N C -0.923 174.563 175.510 -0.040 0.000 1.232 99 N CA 0.761 53.642 53.050 -0.282 0.000 0.920 99 N CB 0.916 39.269 38.487 -0.225 0.000 1.105 99 N HN 0.700 nan 8.380 nan 0.000 0.444 100 Y N -2.150 118.092 120.300 -0.096 0.000 2.521 100 Y HA 0.686 5.230 4.550 -0.010 0.000 0.332 100 Y C -1.605 174.217 175.900 -0.129 0.000 1.121 100 Y CA -1.360 56.696 58.100 -0.074 0.000 1.037 100 Y CB 0.529 38.973 38.460 -0.027 0.000 1.330 100 Y HN 0.561 nan 8.280 nan 0.000 0.452 101 A N 2.120 124.968 122.820 0.047 0.000 2.479 101 A HA 0.603 4.917 4.320 -0.010 0.000 0.296 101 A C -1.115 176.455 177.584 -0.023 0.000 1.121 101 A CA -1.068 50.896 52.037 -0.123 0.000 0.743 101 A CB 0.652 19.616 19.000 -0.060 0.000 1.323 101 A HN 0.973 nan 8.150 nan 0.000 0.415 102 Y N -0.247 120.117 120.300 0.107 0.000 2.544 102 Y HA 0.306 4.849 4.550 -0.010 0.000 0.286 102 Y C 0.775 176.641 175.900 -0.056 0.000 1.141 102 Y CA 0.702 58.736 58.100 -0.110 0.000 1.299 102 Y CB 0.682 38.981 38.460 -0.268 0.000 1.030 102 Y HN 0.345 nan 8.280 nan 0.000 0.543 103 V N 0.106 120.140 119.914 0.201 0.000 2.817 103 V HA 0.202 4.316 4.120 -0.010 0.000 0.303 103 V C -1.011 175.241 176.094 0.263 0.000 1.151 103 V CA -0.613 61.812 62.300 0.208 0.000 0.929 103 V CB 2.082 34.078 31.823 0.289 0.000 1.030 103 V HN 0.084 nan 8.190 nan 0.000 0.427 104 D N 3.090 123.562 120.400 0.121 0.000 2.407 104 D HA 0.201 4.835 4.640 -0.010 0.000 0.208 104 D C 0.446 176.614 176.300 -0.220 0.000 1.083 104 D CA 0.848 54.894 54.000 0.077 0.000 0.844 104 D CB 1.190 42.007 40.800 0.027 0.000 0.967 104 D HN 0.712 nan 8.370 nan 0.000 0.506 105 S N -0.820 114.538 115.700 -0.569 0.000 2.579 105 S HA 0.282 4.746 4.470 -0.010 0.000 0.272 105 S C 0.999 174.891 174.600 -1.180 0.000 1.141 105 S CA -0.336 57.283 58.200 -0.969 0.000 0.843 105 S CB 1.986 64.938 63.200 -0.412 0.000 1.122 105 S HN -0.080 nan 8.310 nan 0.000 0.468 106 S N 1.170 116.248 115.700 -1.036 0.000 2.399 106 S HA -0.049 4.415 4.470 -0.010 0.000 0.231 106 S C 1.999 176.498 174.600 -0.169 0.000 1.022 106 S CA 0.896 58.861 58.200 -0.391 0.000 0.983 106 S CB -1.147 61.989 63.200 -0.106 0.000 0.803 106 S HN 1.268 nan 8.310 nan 0.000 0.480 107 A N 2.635 125.344 122.820 -0.185 0.000 1.877 107 A HA -0.115 4.198 4.320 -0.010 0.000 0.216 107 A C 1.988 179.535 177.584 -0.062 0.000 1.186 107 A CA 1.688 53.670 52.037 -0.091 0.000 0.620 107 A CB -0.945 18.003 19.000 -0.086 0.000 0.822 107 A HN 0.477 nan 8.150 nan 0.000 0.443 108 D N -0.438 119.907 120.400 -0.092 0.000 2.144 108 D HA -0.124 4.510 4.640 -0.010 0.000 0.199 108 D C 1.841 178.153 176.300 0.020 0.000 0.984 108 D CA 1.252 55.232 54.000 -0.034 0.000 0.834 108 D CB -0.405 40.371 40.800 -0.041 0.000 0.955 108 D HN 0.356 nan 8.370 nan 0.000 0.465 109 L N 1.025 122.267 121.223 0.032 0.000 1.994 109 L HA -0.199 4.135 4.340 -0.010 0.000 0.208 109 L C 2.126 179.062 176.870 0.109 0.000 1.071 109 L CA 1.800 56.722 54.840 0.137 0.000 0.745 109 L CB -0.656 41.556 42.059 0.256 0.000 0.892 109 L HN -0.058 nan 8.230 nan 0.000 0.431 110 Q N -0.811 119.035 119.800 0.076 0.000 2.135 110 Q HA -0.243 4.091 4.340 -0.010 0.000 0.204 110 Q C 1.948 177.981 176.000 0.056 0.000 0.981 110 Q CA 1.988 57.831 55.803 0.067 0.000 0.856 110 Q CB -0.156 28.609 28.738 0.045 0.000 0.902 110 Q HN 0.676 nan 8.270 nan 0.000 0.425 111 Q N -0.953 118.873 119.800 0.043 0.000 2.365 111 Q HA 0.128 4.462 4.340 -0.010 0.000 0.203 111 Q C 0.590 176.621 176.000 0.051 0.000 0.929 111 Q CA 0.317 56.144 55.803 0.039 0.000 0.948 111 Q CB 0.695 29.446 28.738 0.023 0.000 1.043 111 Q HN 0.479 nan 8.270 nan 0.000 0.505 112 G N 2.157 110.999 108.800 0.070 0.000 2.225 112 G HA2 -0.327 3.627 3.960 -0.010 0.000 0.267 112 G HA3 -0.327 3.627 3.960 -0.010 0.000 0.267 112 G C -0.202 174.747 174.900 0.082 0.000 1.024 112 G CA -0.017 45.134 45.100 0.085 0.000 0.784 112 G HN 0.264 nan 8.290 nan 0.000 0.507 113 R N -0.094 120.447 120.500 0.068 0.000 2.287 113 R HA 0.510 4.844 4.340 -0.010 0.000 0.327 113 R C 0.545 176.880 176.300 0.059 0.000 1.109 113 R CA -0.314 55.820 56.100 0.057 0.000 1.013 113 R CB 0.512 30.833 30.300 0.035 0.000 1.126 113 R HN 0.325 nan 8.270 nan 0.000 0.503 114 L N 0.549 121.809 121.223 0.062 0.000 2.334 114 L HA 0.547 4.881 4.340 -0.010 0.000 0.270 114 L C 0.323 177.158 176.870 -0.059 0.000 1.018 114 L CA -0.838 54.002 54.840 0.001 0.000 0.811 114 L CB 1.898 43.960 42.059 0.006 0.000 1.271 114 L HN 0.371 nan 8.230 nan 0.000 0.443 115 S N -0.072 115.515 115.700 -0.189 0.000 2.672 115 S HA 0.562 5.026 4.470 -0.010 0.000 0.291 115 S C -0.603 173.840 174.600 -0.261 0.000 1.145 115 S CA -0.425 57.702 58.200 -0.121 0.000 1.013 115 S CB 0.697 63.887 63.200 -0.016 0.000 1.017 115 S HN 0.456 nan 8.310 nan 0.000 0.487 116 F N 2.599 122.591 119.950 0.071 0.000 2.688 116 F HA 0.189 4.709 4.527 -0.010 0.000 0.310 116 F C 2.304 178.085 175.800 -0.032 0.000 1.098 116 F CA 0.071 58.085 58.000 0.024 0.000 1.228 116 F CB 0.267 39.210 39.000 -0.095 0.000 1.042 116 F HN 0.665 nan 8.300 nan 0.000 0.557 117 S N 0.354 116.107 115.700 0.088 0.000 2.387 117 S HA -0.309 4.155 4.470 -0.010 0.000 0.230 117 S C 2.206 176.738 174.600 -0.112 0.000 1.035 117 S CA 1.538 59.731 58.200 -0.012 0.000 1.014 117 S CB -0.484 62.703 63.200 -0.023 0.000 0.836 117 S HN 0.472 nan 8.310 nan 0.000 0.466 118 R N 1.399 121.815 120.500 -0.140 0.000 2.073 118 R HA -0.102 4.232 4.340 -0.010 0.000 0.234 118 R C 1.577 177.689 176.300 -0.313 0.000 1.134 118 R CA 1.948 57.844 56.100 -0.340 0.000 0.952 118 R CB -0.493 29.560 30.300 -0.413 0.000 0.850 118 R HN 0.371 nan 8.270 nan 0.000 0.433 119 D N 0.173 120.531 120.400 -0.070 0.000 2.178 119 D HA -0.124 4.510 4.640 -0.010 0.000 0.202 119 D C 1.522 177.753 176.300 -0.116 0.000 0.974 119 D CA 1.182 55.207 54.000 0.042 0.000 0.841 119 D CB -0.032 40.966 40.800 0.330 0.000 0.953 119 D HN 0.422 nan 8.370 nan 0.000 0.478 120 E N 0.149 120.240 120.200 -0.181 0.000 2.204 120 E HA -0.079 4.265 4.350 -0.010 0.000 0.194 120 E C 1.815 178.306 176.600 -0.182 0.000 0.989 120 E CA 0.964 57.202 56.400 -0.270 0.000 0.824 120 E CB 0.046 29.609 29.700 -0.228 0.000 0.756 120 E HN 0.238 nan 8.360 nan 0.000 0.477 121 A N 0.183 122.892 122.820 -0.185 0.000 1.997 121 A HA -0.003 4.311 4.320 -0.010 0.000 0.212 121 A C 1.485 179.093 177.584 0.040 0.000 1.178 121 A CA 0.600 52.560 52.037 -0.127 0.000 0.698 121 A CB -0.256 18.605 19.000 -0.231 0.000 0.842 121 A HN 0.224 nan 8.150 nan 0.000 0.458 122 H N -1.671 117.372 119.070 -0.044 0.000 2.557 122 H HA 0.331 4.881 4.556 -0.010 0.000 0.281 122 H C 1.642 176.976 175.328 0.010 0.000 0.990 122 H CA 0.491 56.533 56.048 -0.011 0.000 1.278 122 H CB 0.406 30.153 29.762 -0.025 0.000 1.451 122 H HN 0.293 nan 8.280 nan 0.000 0.516 123 L N -0.060 121.224 121.223 0.102 0.000 2.435 123 L HA 0.076 4.410 4.340 -0.010 0.000 0.195 123 L C 2.012 178.812 176.870 -0.116 0.000 1.072 123 L CA 0.243 55.110 54.840 0.045 0.000 0.833 123 L CB 0.112 42.261 42.059 0.151 0.000 1.081 123 L HN 0.178 nan 8.230 nan 0.000 0.485 124 I N 0.646 121.091 120.570 -0.208 0.000 2.248 124 I HA -0.228 3.936 4.170 -0.010 0.000 0.248 124 I C -0.527 175.450 176.117 -0.234 0.000 1.107 124 I CA 1.545 62.647 61.300 -0.330 0.000 1.373 124 I CB -1.363 36.350 38.000 -0.479 0.000 1.055 124 I HN 0.215 nan 8.210 nan 0.000 0.418 125 P HA -0.182 nan 4.420 nan 0.000 0.215 125 P C 2.057 179.307 177.300 -0.084 0.000 1.157 125 P CA 1.352 64.439 63.100 -0.021 0.000 0.863 125 P CB 0.063 31.826 31.700 0.106 0.000 0.787 126 L N -0.876 120.228 121.223 -0.199 0.000 1.994 126 L HA -0.175 4.159 4.340 -0.010 0.000 0.208 126 L C 2.252 178.753 176.870 -0.615 0.000 1.071 126 L CA 1.811 56.284 54.840 -0.612 0.000 0.745 126 L CB -0.683 41.111 42.059 -0.441 0.000 0.892 126 L HN -0.088 nan 8.230 nan 0.000 0.431 127 I N -0.767 119.373 120.570 -0.717 0.000 2.163 127 I HA -0.326 3.838 4.170 -0.010 0.000 0.243 127 I C 2.561 178.345 176.117 -0.554 0.000 1.085 127 I CA 1.423 62.145 61.300 -0.963 0.000 1.347 127 I CB -0.343 37.170 38.000 -0.810 0.000 1.044 127 I HN 0.220 nan 8.210 nan 0.000 0.408 128 S N 0.754 116.233 115.700 -0.370 0.000 2.382 128 S HA -0.123 4.341 4.470 -0.010 0.000 0.228 128 S C 2.135 176.610 174.600 -0.208 0.000 1.027 128 S CA 1.345 59.401 58.200 -0.240 0.000 0.991 128 S CB -0.720 62.382 63.200 -0.163 0.000 0.823 128 S HN 0.659 nan 8.310 nan 0.000 0.469 129 G N 1.326 110.001 108.800 -0.207 0.000 2.418 129 G HA2 -0.061 3.893 3.960 -0.010 0.000 0.217 129 G HA3 -0.061 3.893 3.960 -0.010 0.000 0.217 129 G C 1.550 176.330 174.900 -0.199 0.000 1.158 129 G CA 0.898 45.924 45.100 -0.124 0.000 0.771 129 G HN 0.576 nan 8.290 nan 0.000 0.545 130 A N 0.350 122.919 122.820 -0.418 0.000 1.898 130 A HA 0.107 4.421 4.320 -0.010 0.000 0.216 130 A C 2.303 179.624 177.584 -0.438 0.000 1.181 130 A CA 1.300 52.886 52.037 -0.753 0.000 0.620 130 A CB -0.435 17.749 19.000 -1.359 0.000 0.819 130 A HN 0.290 nan 8.150 nan 0.000 0.442 131 L N -0.165 120.865 121.223 -0.322 0.000 2.191 131 L HA -0.083 4.251 4.340 -0.010 0.000 0.212 131 L C 2.482 179.273 176.870 -0.133 0.000 1.103 131 L CA 1.480 56.206 54.840 -0.190 0.000 0.769 131 L CB -0.868 41.086 42.059 -0.175 0.000 0.908 131 L HN 0.363 nan 8.230 nan 0.000 0.438 132 R N -1.499 118.929 120.500 -0.119 0.000 2.081 132 R HA -0.142 4.191 4.340 -0.010 0.000 0.235 132 R C 2.049 178.328 176.300 -0.035 0.000 1.131 132 R CA 1.099 57.158 56.100 -0.068 0.000 0.960 132 R CB -0.226 30.049 30.300 -0.042 0.000 0.856 132 R HN 0.229 nan 8.270 nan 0.000 0.436 133 L N 0.110 121.325 121.223 -0.012 0.000 2.131 133 L HA -0.049 4.285 4.340 -0.010 0.000 0.206 133 L C 0.614 177.519 176.870 0.059 0.000 1.087 133 L CA 1.223 56.094 54.840 0.053 0.000 0.767 133 L CB -0.216 41.926 42.059 0.139 0.000 0.917 133 L HN 0.067 nan 8.230 nan 0.000 0.441 134 N N -0.550 118.172 118.700 0.038 0.000 2.690 134 N HA 0.190 4.924 4.740 -0.010 0.000 0.255 134 N C -2.204 173.286 175.510 -0.034 0.000 1.195 134 N CA -1.767 51.314 53.050 0.051 0.000 0.790 134 N CB 1.267 39.857 38.487 0.171 0.000 1.216 134 N HN -0.149 nan 8.380 nan 0.000 0.528 135 P HA -0.049 nan 4.420 nan 0.000 0.234 135 P C -0.029 177.128 177.300 -0.239 0.000 1.167 135 P CA 0.970 63.931 63.100 -0.232 0.000 0.763 135 P CB 0.100 31.607 31.700 -0.321 0.000 0.835 136 H N -1.640 117.454 119.070 0.040 0.000 2.520 136 H HA 0.285 4.835 4.556 -0.010 0.000 0.284 136 H C 1.012 176.377 175.328 0.062 0.000 1.037 136 H CA -0.533 55.542 56.048 0.045 0.000 1.168 136 H CB -0.320 29.469 29.762 0.045 0.000 1.497 136 H HN 0.064 nan 8.280 nan 0.000 0.547 137 M N 1.507 121.197 119.600 0.150 0.000 2.250 137 M HA -0.045 4.429 4.480 -0.010 0.000 0.337 137 M C 0.441 176.817 176.300 0.126 0.000 1.161 137 M CA 0.822 56.212 55.300 0.151 0.000 1.088 137 M CB 0.615 33.306 32.600 0.152 0.000 1.639 137 M HN 0.135 nan 8.290 nan 0.000 0.447 138 K N 4.701 125.169 120.400 0.113 0.000 2.264 138 K HA 0.466 4.780 4.320 -0.010 0.000 0.277 138 K C -1.483 175.171 176.600 0.089 0.000 1.067 138 K CA -0.323 56.018 56.287 0.090 0.000 0.900 138 K CB 0.486 33.028 32.500 0.070 0.000 1.124 138 K HN 0.634 nan 8.250 nan 0.000 0.469 139 L N 5.175 126.458 121.223 0.100 0.000 2.309 139 L HA 0.515 4.849 4.340 -0.010 0.000 0.282 139 L C -0.016 176.913 176.870 0.100 0.000 1.036 139 L CA -0.724 54.189 54.840 0.122 0.000 0.806 139 L CB 1.570 43.719 42.059 0.151 0.000 1.220 139 L HN 0.635 nan 8.230 nan 0.000 0.429 140 M N 2.803 122.457 119.600 0.089 0.000 2.383 140 M HA 0.746 5.220 4.480 -0.010 0.000 0.325 140 M C -1.208 175.155 176.300 0.104 0.000 1.092 140 M CA -0.392 54.947 55.300 0.066 0.000 0.961 140 M CB 2.040 34.625 32.600 -0.025 0.000 1.672 140 M HN 0.711 nan 8.290 nan 0.000 0.438 141 A N 3.031 125.912 122.820 0.102 0.000 2.355 141 A HA 0.861 5.175 4.320 -0.010 0.000 0.317 141 A C -1.180 176.433 177.584 0.048 0.000 1.094 141 A CA -0.536 51.563 52.037 0.104 0.000 0.764 141 A CB 1.477 20.548 19.000 0.118 0.000 1.230 141 A HN 0.773 nan 8.150 nan 0.000 0.448 142 S N 2.370 118.130 115.700 0.100 0.000 2.541 142 S HA 0.763 5.227 4.470 -0.010 0.000 0.280 142 S C -3.071 171.651 174.600 0.204 0.000 1.112 142 S CA -0.969 57.271 58.200 0.066 0.000 0.925 142 S CB 2.180 65.356 63.200 -0.039 0.000 1.067 142 S HN 0.555 nan 8.310 nan 0.000 0.479 143 P HA 0.368 nan 4.420 nan 0.000 0.290 143 P C -0.053 177.416 177.300 0.282 0.000 1.275 143 P CA -0.643 62.637 63.100 0.300 0.000 0.841 143 P CB 0.890 32.822 31.700 0.386 0.000 1.042 144 W N 0.510 121.831 121.300 0.034 0.000 2.808 144 W HA 0.207 4.861 4.660 -0.010 0.000 0.266 144 W C 0.239 176.743 176.519 -0.025 0.000 1.247 144 W CA 0.287 57.643 57.345 0.019 0.000 1.440 144 W CB 0.723 30.217 29.460 0.056 0.000 1.040 144 W HN 0.301 nan 8.180 nan 0.000 0.606 145 S N -0.832 114.957 115.700 0.149 0.000 2.578 145 S HA 0.335 4.798 4.470 -0.010 0.000 0.285 145 S C -2.900 171.474 174.600 -0.377 0.000 1.126 145 S CA -0.919 57.217 58.200 -0.106 0.000 0.878 145 S CB 1.444 64.590 63.200 -0.090 0.000 1.091 145 S HN -0.362 nan 8.310 nan 0.000 0.450 146 P HA 0.406 nan 4.420 nan 0.000 0.275 146 P C -2.693 174.121 177.300 -0.810 0.000 1.266 146 P CA -1.182 60.965 63.100 -1.589 0.000 0.793 146 P CB -0.204 30.414 31.700 -1.803 0.000 1.074 147 P HA -0.041 nan 4.420 nan 0.000 0.268 147 P C 0.401 177.477 177.300 -0.374 0.000 1.208 147 P CA 0.408 63.289 63.100 -0.366 0.000 0.777 147 P CB 0.188 31.735 31.700 -0.255 0.000 0.875 148 A N 3.361 126.089 122.820 -0.153 0.000 1.892 148 A HA -0.238 4.076 4.320 -0.010 0.000 0.218 148 A C 1.765 179.296 177.584 -0.088 0.000 1.188 148 A CA 2.194 54.167 52.037 -0.105 0.000 0.631 148 A CB -1.902 17.091 19.000 -0.011 0.000 0.822 148 A HN 0.729 nan 8.150 nan 0.000 0.447 149 F N -1.434 118.458 119.950 -0.097 0.000 2.494 149 F HA 0.078 4.599 4.527 -0.010 0.000 0.298 149 F C 1.660 177.411 175.800 -0.082 0.000 1.106 149 F CA 1.029 58.986 58.000 -0.073 0.000 1.452 149 F CB -0.569 38.405 39.000 -0.043 0.000 1.085 149 F HN 0.098 nan 8.300 nan 0.000 0.569 150 M N 0.230 119.378 119.600 -0.754 0.000 2.495 150 M HA 0.151 4.625 4.480 -0.010 0.000 0.237 150 M C -0.074 175.995 176.300 -0.384 0.000 1.131 150 M CA 0.492 55.421 55.300 -0.618 0.000 1.032 150 M CB 0.044 32.184 32.600 -0.768 0.000 1.513 150 M HN 0.007 nan 8.290 nan 0.000 0.488 151 K N -0.218 119.996 120.400 -0.311 0.000 2.221 151 K HA 0.285 4.599 4.320 -0.010 0.000 0.243 151 K C 1.175 177.678 176.600 -0.161 0.000 0.968 151 K CA -0.291 55.843 56.287 -0.256 0.000 0.846 151 K CB 1.297 33.633 32.500 -0.273 0.000 1.141 151 K HN 0.013 nan 8.250 nan 0.000 0.434 152 T N -2.135 112.328 114.554 -0.150 0.000 2.962 152 T HA -0.144 4.200 4.350 -0.010 0.000 0.270 152 T C 1.094 175.741 174.700 -0.087 0.000 1.088 152 T CA 1.311 63.349 62.100 -0.104 0.000 1.127 152 T CB -0.301 68.505 68.868 -0.103 0.000 0.883 152 T HN 0.670 nan 8.240 nan 0.000 0.493 153 N N 0.775 119.414 118.700 -0.101 0.000 2.205 153 N HA 0.032 4.766 4.740 -0.010 0.000 0.201 153 N C 0.387 175.857 175.510 -0.067 0.000 1.128 153 N CA 0.246 53.247 53.050 -0.080 0.000 0.867 153 N CB -0.716 37.717 38.487 -0.089 0.000 0.996 153 N HN 0.375 nan 8.380 nan 0.000 0.503 154 N N 0.842 119.500 118.700 -0.071 0.000 2.716 154 N HA -0.233 4.501 4.740 -0.010 0.000 0.250 154 N C -1.741 173.742 175.510 -0.045 0.000 1.033 154 N CA 1.123 54.147 53.050 -0.043 0.000 0.727 154 N CB -1.102 37.377 38.487 -0.013 0.000 0.950 154 N HN 0.608 nan 8.380 nan 0.000 0.541 155 D N -0.761 119.594 120.400 -0.074 0.000 2.937 155 D HA 0.228 4.862 4.640 -0.010 0.000 0.215 155 D C 0.941 177.186 176.300 -0.090 0.000 1.274 155 D CA -0.496 53.466 54.000 -0.064 0.000 0.869 155 D CB 0.771 41.540 40.800 -0.051 0.000 1.675 155 D HN 0.105 nan 8.370 nan 0.000 0.538 156 M N 1.373 120.924 119.600 -0.081 0.000 2.296 156 M HA -0.034 4.440 4.480 -0.010 0.000 0.265 156 M C 0.380 176.658 176.300 -0.036 0.000 1.064 156 M CA 1.031 56.277 55.300 -0.090 0.000 1.109 156 M CB -0.225 32.321 32.600 -0.091 0.000 1.396 156 M HN 0.266 nan 8.290 nan 0.000 0.430 157 N N -0.632 118.062 118.700 -0.009 0.000 2.458 157 N HA 0.454 5.188 4.740 -0.010 0.000 0.271 157 N C 0.605 176.084 175.510 -0.051 0.000 1.210 157 N CA 0.236 53.296 53.050 0.016 0.000 0.978 157 N CB 0.772 39.301 38.487 0.070 0.000 1.206 157 N HN 0.202 nan 8.380 nan 0.000 0.536 158 G N -0.679 108.067 108.800 -0.089 0.000 2.176 158 G HA2 0.026 3.980 3.960 -0.010 0.000 0.252 158 G HA3 0.026 3.980 3.960 -0.010 0.000 0.252 158 G C 0.724 175.546 174.900 -0.130 0.000 1.024 158 G CA 0.667 45.697 45.100 -0.117 0.000 0.755 158 G HN 1.253 nan 8.290 nan 0.000 0.507 159 G N -0.963 107.750 108.800 -0.145 0.000 2.509 159 G HA2 0.440 4.394 3.960 -0.010 0.000 0.256 159 G HA3 0.440 4.394 3.960 -0.010 0.000 0.256 159 G C 1.215 176.021 174.900 -0.156 0.000 1.152 159 G CA 1.597 46.606 45.100 -0.153 0.000 0.951 159 G HN 2.827 nan 8.290 nan 0.000 0.559 160 G N -1.409 107.300 108.800 -0.152 0.000 2.757 160 G HA2 0.349 4.303 3.960 -0.010 0.000 0.638 160 G HA3 0.349 4.303 3.960 -0.010 0.000 0.638 160 G C -0.475 174.294 174.900 -0.218 0.000 1.344 160 G CA 0.811 45.813 45.100 -0.164 0.000 0.855 160 G HN 1.429 nan 8.290 nan 0.000 0.537 161 K N -1.017 119.238 120.400 -0.242 0.000 2.480 161 K HA 0.642 4.956 4.320 -0.010 0.000 0.258 161 K C -0.639 175.741 176.600 -0.367 0.000 0.990 161 K CA -1.089 54.995 56.287 -0.339 0.000 0.857 161 K CB 2.539 34.883 32.500 -0.260 0.000 1.384 161 K HN 0.610 nan 8.250 nan 0.000 0.446 162 L N 2.270 123.182 121.223 -0.518 0.000 2.410 162 L HA 0.159 4.492 4.340 -0.010 0.000 0.273 162 L C -0.137 176.642 176.870 -0.151 0.000 1.144 162 L CA 0.377 54.954 54.840 -0.438 0.000 0.863 162 L CB 0.232 41.898 42.059 -0.655 0.000 1.140 162 L HN 0.408 nan 8.230 nan 0.000 0.463 163 R N 3.167 123.597 120.500 -0.116 0.000 2.570 163 R HA -0.007 4.326 4.340 -0.010 0.000 0.277 163 R C 1.078 177.437 176.300 0.099 0.000 1.039 163 R CA -0.269 55.816 56.100 -0.026 0.000 1.065 163 R CB 0.460 30.733 30.300 -0.046 0.000 0.964 163 R HN 0.579 nan 8.270 nan 0.000 0.428 164 R N 2.792 123.308 120.500 0.028 0.000 2.117 164 R HA -0.183 4.151 4.340 -0.010 0.000 0.243 164 R C 1.490 177.767 176.300 -0.038 0.000 1.143 164 R CA 2.058 58.080 56.100 -0.130 0.000 0.968 164 R CB -0.078 30.103 30.300 -0.198 0.000 0.863 164 R HN 0.705 nan 8.270 nan 0.000 0.444 165 E N -1.141 119.075 120.200 0.026 0.000 2.511 165 E HA -0.074 4.270 4.350 -0.010 0.000 0.196 165 E C 0.442 177.112 176.600 0.117 0.000 1.066 165 E CA 0.630 57.069 56.400 0.064 0.000 0.871 165 E CB -0.409 29.322 29.700 0.051 0.000 0.863 165 E HN 0.350 nan 8.360 nan 0.000 0.520 166 C N 0.470 119.860 119.300 0.149 0.000 3.104 166 C HA 0.269 4.723 4.460 -0.010 0.000 0.284 166 C C 1.433 176.572 174.990 0.249 0.000 1.326 166 C CA -0.671 58.433 59.018 0.145 0.000 1.725 166 C CB -1.519 26.220 27.740 -0.002 0.000 2.156 166 C HN 0.296 nan 8.230 nan 0.000 0.638 167 Y N 2.084 122.385 120.300 0.002 0.000 2.145 167 Y HA -0.175 4.369 4.550 -0.010 0.000 0.286 167 Y C 2.639 178.575 175.900 0.060 0.000 1.145 167 Y CA 1.829 59.896 58.100 -0.055 0.000 1.148 167 Y CB -0.933 37.146 38.460 -0.635 0.000 0.981 167 Y HN 0.331 nan 8.280 nan 0.000 0.507 168 A N -0.036 122.964 122.820 0.301 0.000 1.902 168 A HA -0.184 4.130 4.320 -0.010 0.000 0.217 168 A C 2.011 179.782 177.584 0.310 0.000 1.181 168 A CA 1.991 54.272 52.037 0.407 0.000 0.623 168 A CB -0.726 18.506 19.000 0.387 0.000 0.818 168 A HN 0.404 nan 8.150 nan 0.000 0.443 169 D N -1.347 119.224 120.400 0.286 0.000 2.144 169 D HA -0.171 4.463 4.640 -0.010 0.000 0.199 169 D C 1.740 178.256 176.300 0.361 0.000 0.984 169 D CA 0.991 55.156 54.000 0.275 0.000 0.834 169 D CB -0.436 40.502 40.800 0.231 0.000 0.955 169 D HN 0.814 nan 8.370 nan 0.000 0.465 170 W N 1.664 123.047 121.300 0.139 0.000 2.381 170 W HA -0.116 4.537 4.660 -0.010 0.000 0.301 170 W C 2.207 178.898 176.519 0.286 0.000 1.205 170 W CA 1.099 58.530 57.345 0.143 0.000 1.285 170 W CB 0.159 29.632 29.460 0.022 0.000 1.133 170 W HN -0.056 nan 8.180 nan 0.000 0.521 171 A N 0.714 123.737 122.820 0.338 0.000 1.902 171 A HA -0.255 4.059 4.320 -0.010 0.000 0.217 171 A C 1.576 179.181 177.584 0.036 0.000 1.181 171 A CA 2.135 54.207 52.037 0.059 0.000 0.623 171 A CB -1.051 17.916 19.000 -0.054 0.000 0.818 171 A HN 0.254 nan 8.150 nan 0.000 0.443 172 D N -0.028 120.451 120.400 0.132 0.000 2.144 172 D HA -0.096 4.538 4.640 -0.010 0.000 0.199 172 D C 1.848 178.235 176.300 0.146 0.000 0.984 172 D CA 0.994 55.072 54.000 0.131 0.000 0.834 172 D CB -0.296 40.602 40.800 0.163 0.000 0.955 172 D HN 0.536 nan 8.370 nan 0.000 0.465 173 I N 0.659 121.338 120.570 0.182 0.000 2.252 173 I HA -0.213 3.951 4.170 -0.010 0.000 0.245 173 I C 2.351 178.566 176.117 0.164 0.000 1.102 173 I CA 0.680 62.129 61.300 0.248 0.000 1.385 173 I CB -0.108 38.130 38.000 0.396 0.000 1.064 173 I HN -0.045 nan 8.210 nan 0.000 0.414 174 I N 0.499 121.010 120.570 -0.098 0.000 2.286 174 I HA -0.293 3.871 4.170 -0.010 0.000 0.248 174 I C 2.405 178.562 176.117 0.065 0.000 1.115 174 I CA 1.131 62.355 61.300 -0.126 0.000 1.392 174 I CB -0.235 37.564 38.000 -0.335 0.000 1.065 174 I HN 0.183 nan 8.210 nan 0.000 0.418 175 I N 0.882 121.480 120.570 0.047 0.000 2.226 175 I HA -0.267 3.897 4.170 -0.010 0.000 0.245 175 I C 2.027 178.193 176.117 0.081 0.000 1.100 175 I CA 1.819 63.153 61.300 0.056 0.000 1.374 175 I CB -1.510 36.515 38.000 0.041 0.000 1.057 175 I HN 0.299 nan 8.210 nan 0.000 0.413 176 N N 0.034 118.818 118.700 0.140 0.000 2.244 176 N HA -0.240 4.494 4.740 -0.010 0.000 0.183 176 N C 1.890 177.429 175.510 0.049 0.000 1.016 176 N CA 0.894 54.035 53.050 0.152 0.000 0.866 176 N CB -0.369 38.294 38.487 0.294 0.000 0.980 176 N HN 0.378 nan 8.380 nan 0.000 0.430 177 Y N 1.254 121.561 120.300 0.012 0.000 2.145 177 Y HA -0.130 4.414 4.550 -0.010 0.000 0.286 177 Y C 1.705 177.459 175.900 -0.244 0.000 1.145 177 Y CA 1.400 59.389 58.100 -0.185 0.000 1.148 177 Y CB -0.331 38.126 38.460 -0.004 0.000 0.981 177 Y HN 0.005 nan 8.280 nan 0.000 0.507 178 L N -0.292 120.877 121.223 -0.090 0.000 2.046 178 L HA -0.242 4.092 4.340 -0.010 0.000 0.208 178 L C 2.490 179.267 176.870 -0.155 0.000 1.077 178 L CA 1.318 56.068 54.840 -0.151 0.000 0.747 178 L CB -0.646 41.415 42.059 0.004 0.000 0.896 178 L HN 0.324 nan 8.230 nan 0.000 0.432 179 L N -0.457 120.694 121.223 -0.120 0.000 2.056 179 L HA -0.201 4.133 4.340 -0.010 0.000 0.207 179 L C 2.650 179.422 176.870 -0.165 0.000 1.078 179 L CA 1.058 55.834 54.840 -0.106 0.000 0.749 179 L CB -0.498 41.525 42.059 -0.060 0.000 0.901 179 L HN 0.268 nan 8.230 nan 0.000 0.433 180 E N 0.320 120.334 120.200 -0.310 0.000 2.038 180 E HA -0.266 4.078 4.350 -0.010 0.000 0.195 180 E C 2.083 178.562 176.600 -0.202 0.000 1.000 180 E CA 1.844 57.995 56.400 -0.416 0.000 0.803 180 E CB -0.541 28.447 29.700 -1.187 0.000 0.750 180 E HN 0.474 nan 8.360 nan 0.000 0.448 181 Y N -0.115 119.884 120.300 -0.502 0.000 2.242 181 Y HA -0.084 4.460 4.550 -0.010 0.000 0.291 181 Y C 2.664 178.449 175.900 -0.191 0.000 1.137 181 Y CA 1.325 59.205 58.100 -0.368 0.000 1.181 181 Y CB -0.074 38.076 38.460 -0.516 0.000 0.989 181 Y HN 0.030 nan 8.280 nan 0.000 0.527 182 R N 0.657 121.132 120.500 -0.042 0.000 2.120 182 R HA -0.145 4.189 4.340 -0.010 0.000 0.234 182 R C 2.151 178.403 176.300 -0.080 0.000 1.123 182 R CA 1.189 57.258 56.100 -0.051 0.000 0.975 182 R CB -0.100 30.168 30.300 -0.052 0.000 0.866 182 R HN 0.242 nan 8.270 nan 0.000 0.446 183 R N -0.991 119.446 120.500 -0.107 0.000 2.152 183 R HA -0.081 4.252 4.340 -0.010 0.000 0.232 183 R C 1.051 177.171 176.300 -0.300 0.000 1.117 183 R CA 1.043 57.029 56.100 -0.190 0.000 0.981 183 R CB -0.062 30.104 30.300 -0.224 0.000 0.870 183 R HN 0.444 nan 8.270 nan 0.000 0.451 184 H N -1.034 117.917 119.070 -0.198 0.000 2.519 184 H HA 0.147 4.697 4.556 -0.010 0.000 0.289 184 H C 0.849 176.067 175.328 -0.183 0.000 1.040 184 H CA 0.589 56.510 56.048 -0.212 0.000 1.165 184 H CB 0.843 30.417 29.762 -0.314 0.000 1.462 184 H HN 0.436 nan 8.280 nan 0.000 0.555 185 G N 1.699 110.453 108.800 -0.076 0.000 2.160 185 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.251 185 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.251 185 G C 0.125 174.986 174.900 -0.066 0.000 1.008 185 G CA 0.054 45.111 45.100 -0.072 0.000 0.724 185 G HN 0.389 nan 8.290 nan 0.000 0.514 186 I N 1.188 121.725 120.570 -0.055 0.000 2.354 186 I HA 0.292 4.455 4.170 -0.010 0.000 0.286 186 I C -0.485 175.642 176.117 0.016 0.000 1.007 186 I CA -0.921 60.363 61.300 -0.027 0.000 1.167 186 I CB 1.133 39.118 38.000 -0.025 0.000 1.320 186 I HN -0.038 nan 8.210 nan 0.000 0.458 187 N N 5.931 124.639 118.700 0.014 0.000 2.438 187 N HA 0.405 5.139 4.740 -0.010 0.000 0.282 187 N C -0.617 174.919 175.510 0.044 0.000 1.037 187 N CA -0.384 52.680 53.050 0.022 0.000 0.942 187 N CB 2.761 41.260 38.487 0.019 0.000 1.136 187 N HN 0.180 nan 8.380 nan 0.000 0.481 188 V N 2.334 122.272 119.914 0.041 0.000 2.472 188 V HA 0.221 4.335 4.120 -0.010 0.000 0.290 188 V C 0.929 177.059 176.094 0.061 0.000 1.037 188 V CA -0.350 61.988 62.300 0.063 0.000 0.908 188 V CB 1.785 33.650 31.823 0.070 0.000 0.985 188 V HN 0.632 nan 8.190 nan 0.000 0.454 189 Q N 2.459 122.302 119.800 0.073 0.000 2.246 189 Q HA 0.542 4.876 4.340 -0.010 0.000 0.222 189 Q C 0.248 176.302 176.000 0.089 0.000 0.851 189 Q CA 0.241 56.087 55.803 0.071 0.000 0.945 189 Q CB 1.672 30.453 28.738 0.071 0.000 1.122 189 Q HN 0.845 nan 8.270 nan 0.000 0.508 190 A N 0.855 123.738 122.820 0.105 0.000 2.572 190 A HA 0.790 5.103 4.320 -0.010 0.000 0.295 190 A C -1.612 176.049 177.584 0.128 0.000 1.072 190 A CA -0.548 51.579 52.037 0.151 0.000 0.691 190 A CB 1.360 20.489 19.000 0.216 0.000 1.291 190 A HN 0.147 nan 8.150 nan 0.000 0.404 191 L N 0.704 122.019 121.223 0.152 0.000 2.415 191 L HA 0.770 5.104 4.340 -0.010 0.000 0.256 191 L C 0.113 177.063 176.870 0.133 0.000 1.010 191 L CA -0.743 54.157 54.840 0.100 0.000 0.826 191 L CB 2.622 44.716 42.059 0.057 0.000 1.405 191 L HN 0.905 nan 8.230 nan 0.000 0.410 192 S N -0.591 115.141 115.700 0.054 0.000 2.568 192 S HA 0.517 4.981 4.470 -0.010 0.000 0.293 192 S C 0.377 174.966 174.600 -0.018 0.000 1.089 192 S CA -0.757 57.464 58.200 0.035 0.000 0.945 192 S CB 2.041 65.207 63.200 -0.056 0.000 1.077 192 S HN 0.266 nan 8.310 nan 0.000 0.485 193 V N 0.670 120.563 119.914 -0.036 0.000 2.358 193 V HA 0.059 4.173 4.120 -0.010 0.000 0.246 193 V C 0.774 176.729 176.094 -0.232 0.000 1.047 193 V CA 2.107 64.352 62.300 -0.091 0.000 1.035 193 V CB -0.835 30.906 31.823 -0.136 0.000 0.658 193 V HN 0.974 nan 8.190 nan 0.000 0.452 194 Q N -0.586 119.050 119.800 -0.274 0.000 2.403 194 Q HA 0.279 4.613 4.340 -0.010 0.000 0.267 194 Q C -0.920 174.851 176.000 -0.382 0.000 0.991 194 Q CA -0.469 55.163 55.803 -0.285 0.000 0.906 194 Q CB 1.005 29.549 28.738 -0.324 0.000 1.422 194 Q HN 0.319 nan 8.270 nan 0.000 0.400 195 N N 2.571 120.964 118.700 -0.512 0.000 2.475 195 N HA 0.121 4.855 4.740 -0.010 0.000 0.267 195 N C -0.960 174.176 175.510 -0.624 0.000 1.169 195 N CA 0.482 53.081 53.050 -0.752 0.000 0.947 195 N CB 0.418 37.987 38.487 -1.530 0.000 1.061 195 N HN 0.685 nan 8.380 nan 0.000 0.466 196 E N 1.790 121.594 120.200 -0.659 0.000 2.197 196 E HA -0.181 4.163 4.350 -0.010 0.000 0.184 196 E C -1.703 174.464 176.600 -0.722 0.000 1.439 196 E CA 0.190 56.097 56.400 -0.822 0.000 0.688 196 E CB -0.616 28.743 29.700 -0.568 0.000 1.090 196 E HN 0.703 nan 8.360 nan 0.000 0.341 197 P HA -0.148 nan 4.420 nan 0.000 0.229 197 P C 0.942 178.080 177.300 -0.271 0.000 1.150 197 P CA 1.452 64.367 63.100 -0.308 0.000 0.765 197 P CB 0.084 31.675 31.700 -0.182 0.000 0.783 198 V N -5.050 114.556 119.914 -0.515 0.000 3.427 198 V HA 0.660 4.774 4.120 -0.010 0.000 0.305 198 V C 0.616 176.519 176.094 -0.318 0.000 1.412 198 V CA -0.248 61.867 62.300 -0.308 0.000 1.086 198 V CB -0.266 31.424 31.823 -0.222 0.000 0.964 198 V HN 0.030 nan 8.190 nan 0.000 0.439 199 A N 0.490 123.054 122.820 -0.425 0.000 2.318 199 A HA 0.806 5.120 4.320 -0.010 0.000 0.317 199 A C -0.494 176.936 177.584 -0.256 0.000 1.159 199 A CA -0.500 51.352 52.037 -0.309 0.000 0.799 199 A CB 1.634 20.438 19.000 -0.327 0.000 1.194 199 A HN 0.280 nan 8.150 nan 0.000 0.479 200 V N 3.967 123.752 119.914 -0.215 0.000 2.498 200 V HA 0.344 4.458 4.120 -0.010 0.000 0.279 200 V C 0.022 175.924 176.094 -0.320 0.000 1.048 200 V CA -0.197 61.967 62.300 -0.227 0.000 0.967 200 V CB 1.026 32.743 31.823 -0.176 0.000 0.988 200 V HN 0.842 nan 8.190 nan 0.000 0.473 201 K N 1.984 122.130 120.400 -0.424 0.000 2.395 201 K HA 0.418 4.732 4.320 -0.010 0.000 0.247 201 K C 1.002 177.230 176.600 -0.619 0.000 0.973 201 K CA -0.378 55.444 56.287 -0.774 0.000 0.828 201 K CB 1.876 33.569 32.500 -1.344 0.000 1.272 201 K HN 0.738 nan 8.250 nan 0.000 0.439 202 T N -2.757 111.400 114.554 -0.661 0.000 3.072 202 T HA -0.013 4.331 4.350 -0.010 0.000 0.266 202 T C 0.815 175.463 174.700 -0.086 0.000 1.127 202 T CA 0.425 62.361 62.100 -0.275 0.000 1.107 202 T CB -0.313 68.464 68.868 -0.153 0.000 0.910 202 T HN 0.586 nan 8.240 nan 0.000 0.513 203 W N 1.175 122.462 121.300 -0.023 0.000 2.901 203 W HA 0.675 5.329 4.660 -0.010 0.000 0.436 203 W C -1.123 175.435 176.519 0.065 0.000 1.613 203 W CA -1.675 55.669 57.345 -0.001 0.000 1.538 203 W CB -0.325 29.047 29.460 -0.146 0.000 1.983 203 W HN -0.230 nan 8.180 nan 0.000 0.692 204 D N 1.612 122.333 120.400 0.534 0.000 2.520 204 D HA 0.309 4.943 4.640 -0.010 0.000 0.243 204 D C -0.119 176.401 176.300 0.367 0.000 1.160 204 D CA 1.130 55.349 54.000 0.365 0.000 0.877 204 D CB 0.233 41.235 40.800 0.336 0.000 1.150 204 D HN 0.622 nan 8.370 nan 0.000 0.494 205 S N 1.022 116.788 115.700 0.109 0.000 2.587 205 S HA 0.685 5.149 4.470 -0.010 0.000 0.269 205 S C -1.315 173.227 174.600 -0.096 0.000 1.154 205 S CA -1.081 57.114 58.200 -0.009 0.000 0.824 205 S CB 1.795 64.924 63.200 -0.118 0.000 1.118 205 S HN 0.633 nan 8.310 nan 0.000 0.462 206 C N 1.883 121.105 119.300 -0.131 0.000 2.931 206 C HA 0.586 5.040 4.460 -0.010 0.000 0.370 206 C C -1.578 173.321 174.990 -0.152 0.000 1.071 206 C CA -0.563 58.346 59.018 -0.182 0.000 1.266 206 C CB 0.012 27.627 27.740 -0.208 0.000 1.691 206 C HN 0.982 nan 8.230 nan 0.000 0.511 207 L N 5.013 126.108 121.223 -0.214 0.000 2.325 207 L HA 0.623 4.957 4.340 -0.010 0.000 0.279 207 L C -0.969 175.793 176.870 -0.180 0.000 1.054 207 L CA -0.370 54.389 54.840 -0.134 0.000 0.804 207 L CB 1.033 43.020 42.059 -0.121 0.000 1.200 207 L HN 0.638 nan 8.230 nan 0.000 0.436 208 Y N -0.060 120.223 120.300 -0.029 0.000 2.470 208 Y HA 0.280 4.824 4.550 -0.010 0.000 0.341 208 Y C 0.322 176.334 175.900 0.186 0.000 1.021 208 Y CA -0.838 57.295 58.100 0.055 0.000 1.025 208 Y CB 2.375 40.865 38.460 0.051 0.000 1.266 208 Y HN 0.636 nan 8.280 nan 0.000 0.448 209 S N 0.366 116.252 115.700 0.310 0.000 2.645 209 S HA 0.190 4.654 4.470 -0.010 0.000 0.266 209 S C 0.941 175.645 174.600 0.173 0.000 1.258 209 S CA -0.386 57.956 58.200 0.236 0.000 0.990 209 S CB 1.461 64.721 63.200 0.100 0.000 0.967 209 S HN 0.694 nan 8.310 nan 0.000 0.556 210 V N 1.047 120.799 119.914 -0.270 0.000 2.490 210 V HA -0.140 3.974 4.120 -0.010 0.000 0.250 210 V C 2.218 178.151 176.094 -0.269 0.000 1.061 210 V CA 2.416 64.279 62.300 -0.729 0.000 1.064 210 V CB -1.175 29.756 31.823 -1.486 0.000 0.670 210 V HN 0.926 nan 8.190 nan 0.000 0.461 211 E N 0.283 120.395 120.200 -0.147 0.000 2.077 211 E HA -0.202 4.142 4.350 -0.010 0.000 0.193 211 E C 2.153 178.806 176.600 0.089 0.000 0.989 211 E CA 1.832 58.206 56.400 -0.042 0.000 0.800 211 E CB -0.239 29.447 29.700 -0.023 0.000 0.746 211 E HN 0.747 nan 8.360 nan 0.000 0.452 212 E N 0.376 120.682 120.200 0.177 0.000 2.072 212 E HA -0.186 4.158 4.350 -0.010 0.000 0.191 212 E C 2.094 178.948 176.600 0.423 0.000 0.985 212 E CA 0.975 57.597 56.400 0.371 0.000 0.801 212 E CB -0.026 29.934 29.700 0.433 0.000 0.750 212 E HN 0.289 nan 8.360 nan 0.000 0.452 213 E N 0.423 120.797 120.200 0.291 0.000 2.051 213 E HA -0.196 4.148 4.350 -0.010 0.000 0.192 213 E C 2.140 178.826 176.600 0.143 0.000 0.991 213 E CA 1.978 58.438 56.400 0.101 0.000 0.799 213 E CB 0.018 29.818 29.700 0.168 0.000 0.748 213 E HN 0.327 nan 8.360 nan 0.000 0.449 214 T N -1.282 113.335 114.554 0.104 0.000 2.821 214 T HA 0.027 4.371 4.350 -0.010 0.000 0.267 214 T C 2.012 176.791 174.700 0.133 0.000 1.046 214 T CA 1.108 63.244 62.100 0.061 0.000 1.139 214 T CB -0.298 68.538 68.868 -0.054 0.000 0.871 214 T HN 0.230 nan 8.240 nan 0.000 0.454 215 A N 0.832 123.777 122.820 0.208 0.000 1.933 215 A HA 0.118 4.432 4.320 -0.010 0.000 0.218 215 A C 2.020 179.862 177.584 0.430 0.000 1.175 215 A CA 1.239 53.447 52.037 0.285 0.000 0.628 215 A CB -1.123 18.072 19.000 0.324 0.000 0.814 215 A HN 0.499 nan 8.150 nan 0.000 0.444 216 F N 0.868 121.007 119.950 0.315 0.000 2.134 216 F HA -0.045 4.476 4.527 -0.010 0.000 0.299 216 F C 2.493 178.407 175.800 0.189 0.000 1.097 216 F CA 1.049 59.209 58.000 0.268 0.000 1.264 216 F CB -0.343 38.664 39.000 0.012 0.000 1.001 216 F HN 0.251 nan 8.300 nan 0.000 0.479 217 A N -0.529 122.389 122.820 0.163 0.000 1.873 217 A HA -0.086 4.228 4.320 -0.010 0.000 0.215 217 A C 2.243 179.822 177.584 -0.008 0.000 1.186 217 A CA 2.028 54.088 52.037 0.038 0.000 0.616 217 A CB -1.209 17.831 19.000 0.066 0.000 0.823 217 A HN 0.226 nan 8.150 nan 0.000 0.442 218 V N -0.503 119.432 119.914 0.034 0.000 2.446 218 V HA -0.177 3.937 4.120 -0.010 0.000 0.244 218 V C 2.466 178.548 176.094 -0.020 0.000 1.039 218 V CA 1.896 64.201 62.300 0.009 0.000 1.045 218 V CB -0.726 31.112 31.823 0.025 0.000 0.681 218 V HN 0.603 nan 8.190 nan 0.000 0.459 219 Q N -1.715 118.093 119.800 0.012 0.000 2.302 219 Q HA -0.014 4.320 4.340 -0.010 0.000 0.202 219 Q C 1.849 177.643 176.000 -0.343 0.000 0.936 219 Q CA 1.354 57.080 55.803 -0.128 0.000 0.886 219 Q CB 0.127 28.813 28.738 -0.086 0.000 0.986 219 Q HN 0.722 nan 8.270 nan 0.000 0.487 220 Y N -0.822 119.387 120.300 -0.150 0.000 2.472 220 Y HA 0.092 4.636 4.550 -0.010 0.000 0.288 220 Y C 1.812 177.518 175.900 -0.324 0.000 1.154 220 Y CA 0.110 58.059 58.100 -0.252 0.000 1.238 220 Y CB 0.093 38.317 38.460 -0.393 0.000 1.287 220 Y HN -0.078 nan 8.280 nan 0.000 0.524 221 L N -0.525 120.528 121.223 -0.283 0.000 2.023 221 L HA -0.158 4.176 4.340 -0.010 0.000 0.205 221 L C 2.551 179.350 176.870 -0.118 0.000 1.073 221 L CA 1.001 55.703 54.840 -0.229 0.000 0.745 221 L CB -0.383 41.537 42.059 -0.233 0.000 0.900 221 L HN 0.105 nan 8.230 nan 0.000 0.435 222 R N 0.188 120.631 120.500 -0.095 0.000 2.097 222 R HA -0.173 4.161 4.340 -0.010 0.000 0.236 222 R C 0.061 176.325 176.300 -0.061 0.000 1.135 222 R CA 1.872 57.933 56.100 -0.064 0.000 0.934 222 R CB -2.180 28.090 30.300 -0.051 0.000 0.846 222 R HN 0.306 nan 8.270 nan 0.000 0.431 223 P HA -0.096 nan 4.420 nan 0.000 0.215 223 P C 1.176 178.446 177.300 -0.049 0.000 1.153 223 P CA 1.462 64.523 63.100 -0.066 0.000 0.853 223 P CB -0.106 31.538 31.700 -0.094 0.000 0.788 224 R N -0.857 119.612 120.500 -0.051 0.000 2.075 224 R HA -0.003 4.331 4.340 -0.010 0.000 0.232 224 R C 2.382 178.667 176.300 -0.025 0.000 1.126 224 R CA 1.044 57.126 56.100 -0.030 0.000 0.963 224 R CB -1.072 29.213 30.300 -0.025 0.000 0.858 224 R HN 0.212 nan 8.270 nan 0.000 0.435 225 L N 0.325 121.528 121.223 -0.033 0.000 2.042 225 L HA -0.192 4.142 4.340 -0.010 0.000 0.210 225 L C 2.704 179.563 176.870 -0.019 0.000 1.076 225 L CA 1.349 56.175 54.840 -0.023 0.000 0.749 225 L CB -0.613 41.430 42.059 -0.027 0.000 0.893 225 L HN 0.260 nan 8.230 nan 0.000 0.432 226 A N 0.079 122.885 122.820 -0.023 0.000 1.877 226 A HA -0.213 4.101 4.320 -0.010 0.000 0.216 226 A C 2.371 179.947 177.584 -0.014 0.000 1.186 226 A CA 1.533 53.559 52.037 -0.019 0.000 0.620 226 A CB -0.517 18.469 19.000 -0.023 0.000 0.822 226 A HN 0.326 nan 8.150 nan 0.000 0.443 227 R N -0.711 119.781 120.500 -0.015 0.000 2.152 227 R HA -0.089 4.245 4.340 -0.010 0.000 0.232 227 R C 1.556 177.852 176.300 -0.005 0.000 1.117 227 R CA 1.193 57.287 56.100 -0.009 0.000 0.981 227 R CB -0.133 30.162 30.300 -0.007 0.000 0.870 227 R HN 0.543 nan 8.270 nan 0.000 0.451 228 Q N -0.682 119.115 119.800 -0.006 0.000 2.360 228 Q HA 0.088 4.422 4.340 -0.010 0.000 0.202 228 Q C 0.901 176.898 176.000 -0.005 0.000 0.915 228 Q CA 0.688 56.489 55.803 -0.004 0.000 0.943 228 Q CB 1.132 29.869 28.738 -0.003 0.000 1.064 228 Q HN 0.534 nan 8.270 nan 0.000 0.511 229 G N 1.590 110.386 108.800 -0.007 0.000 2.147 229 G HA2 -0.277 3.676 3.960 -0.010 0.000 0.244 229 G HA3 -0.277 3.676 3.960 -0.010 0.000 0.244 229 G C 0.395 175.292 174.900 -0.005 0.000 1.005 229 G CA 0.421 45.517 45.100 -0.006 0.000 0.713 229 G HN 0.340 nan 8.290 nan 0.000 0.515 230 M N 0.410 120.006 119.600 -0.006 0.000 2.989 230 M HA 0.245 4.719 4.480 -0.010 0.000 0.307 230 M C 1.139 177.436 176.300 -0.006 0.000 1.224 230 M CA -0.037 55.261 55.300 -0.003 0.000 0.984 230 M CB 0.078 32.677 32.600 -0.002 0.000 1.264 230 M HN 0.121 nan 8.290 nan 0.000 0.525 231 D N 1.518 121.913 120.400 -0.008 0.000 2.123 231 D HA -0.186 4.448 4.640 -0.010 0.000 0.196 231 D C 1.235 177.528 176.300 -0.011 0.000 0.992 231 D CA 1.353 55.346 54.000 -0.011 0.000 0.833 231 D CB 0.103 40.897 40.800 -0.010 0.000 0.954 231 D HN 0.509 nan 8.370 nan 0.000 0.455 232 E N -0.296 119.901 120.200 -0.005 0.000 2.516 232 E HA -0.040 4.303 4.350 -0.010 0.000 0.199 232 E C 0.339 176.939 176.600 0.000 0.000 1.069 232 E CA -0.291 56.107 56.400 -0.004 0.000 0.876 232 E CB -0.028 29.674 29.700 0.003 0.000 0.843 232 E HN 0.266 nan 8.360 nan 0.000 0.530 233 M N 2.143 121.744 119.600 0.001 0.000 2.251 233 M HA -0.042 4.432 4.480 -0.010 0.000 0.343 233 M C -0.240 176.058 176.300 -0.003 0.000 1.245 233 M CA 0.632 55.938 55.300 0.011 0.000 1.061 233 M CB 0.405 33.010 32.600 0.009 0.000 1.723 233 M HN -0.152 nan 8.290 nan 0.000 0.449 234 E N 5.274 125.483 120.200 0.016 0.000 2.266 234 E HA 0.486 4.830 4.350 -0.010 0.000 0.277 234 E C -0.996 175.585 176.600 -0.032 0.000 1.018 234 E CA -0.378 55.998 56.400 -0.040 0.000 0.840 234 E CB 1.270 30.973 29.700 0.005 0.000 1.082 234 E HN 0.644 nan 8.360 nan 0.000 0.395 235 I N 2.920 123.402 120.570 -0.147 0.000 2.436 235 I HA 0.295 4.459 4.170 -0.010 0.000 0.289 235 I C -1.055 174.950 176.117 -0.186 0.000 1.010 235 I CA -0.756 60.505 61.300 -0.064 0.000 1.098 235 I CB 0.955 38.937 38.000 -0.030 0.000 1.266 235 I HN 0.450 nan 8.210 nan 0.000 0.434 236 Y N 5.904 126.222 120.300 0.030 0.000 2.446 236 Y HA 0.655 5.199 4.550 -0.010 0.000 0.338 236 Y C 0.355 176.289 175.900 0.058 0.000 1.055 236 Y CA -0.775 57.358 58.100 0.054 0.000 1.101 236 Y CB 1.912 40.381 38.460 0.014 0.000 1.221 236 Y HN 0.386 nan 8.280 nan 0.000 0.460 237 I N -1.903 118.830 120.570 0.271 0.000 3.264 237 I HA 0.418 4.582 4.170 -0.010 0.000 0.309 237 I C 0.619 176.923 176.117 0.311 0.000 1.099 237 I CA -0.702 60.749 61.300 0.251 0.000 0.989 237 I CB 2.498 40.672 38.000 0.291 0.000 1.250 237 I HN 0.934 nan 8.210 nan 0.000 0.478 238 W N 1.302 122.565 121.300 -0.062 0.000 0.996 238 W HA -0.384 4.270 4.660 -0.011 0.000 0.235 238 W C 0.418 176.698 176.519 -0.398 0.000 1.226 238 W CA 1.907 58.982 57.345 -0.451 0.000 1.481 238 W CB -1.100 28.192 29.460 -0.280 0.000 1.572 238 W HN 0.944 nan 8.180 nan 0.000 0.447 239 D N 1.240 121.421 120.400 -0.365 0.000 2.689 239 D HA -0.212 4.422 4.640 -0.010 0.000 0.237 239 D C -0.542 175.021 176.300 -1.227 0.000 1.148 239 D CA 2.374 55.999 54.000 -0.626 0.000 0.656 239 D CB -1.402 39.136 40.800 -0.437 0.000 1.050 239 D HN 0.547 nan 8.370 nan 0.000 0.426 240 H N -0.788 117.233 119.070 -1.748 0.000 3.015 240 H HA 0.419 4.969 4.556 -0.010 0.000 0.282 240 H C -0.494 174.326 175.328 -0.847 0.000 1.508 240 H CA -0.522 54.510 56.048 -1.694 0.000 1.209 240 H CB 0.829 29.227 29.762 -2.274 0.000 1.869 240 H HN -0.135 nan 8.280 nan 0.000 0.591 241 D N 0.665 120.556 120.400 -0.848 0.000 2.378 241 D HA 0.046 4.680 4.640 -0.010 0.000 0.238 241 D C 0.691 177.123 176.300 0.220 0.000 1.180 241 D CA 0.053 53.938 54.000 -0.191 0.000 0.895 241 D CB 0.890 41.533 40.800 -0.261 0.000 1.192 241 D HN 0.454 nan 8.370 nan 0.000 0.438 242 K N 0.409 120.912 120.400 0.172 0.000 2.362 242 K HA -0.106 4.208 4.320 -0.010 0.000 0.200 242 K C 1.398 177.924 176.600 -0.123 0.000 1.046 242 K CA 0.760 57.083 56.287 0.059 0.000 0.952 242 K CB 0.081 32.582 32.500 0.001 0.000 0.753 242 K HN 0.491 nan 8.250 nan 0.000 0.466 243 D N -0.227 120.020 120.400 -0.256 0.000 2.264 243 D HA -0.119 4.515 4.640 -0.010 0.000 0.208 243 D C 1.362 177.503 176.300 -0.265 0.000 0.966 243 D CA 1.139 54.785 54.000 -0.589 0.000 0.864 243 D CB -0.009 40.464 40.800 -0.544 0.000 0.933 243 D HN 0.213 nan 8.370 nan 0.000 0.499 244 G N 0.179 108.931 108.800 -0.080 0.000 3.393 244 G HA2 0.151 4.105 3.960 -0.010 0.000 0.255 244 G HA3 0.151 4.105 3.960 -0.010 0.000 0.255 244 G C 1.247 175.736 174.900 -0.684 0.000 1.097 244 G CA -0.291 44.676 45.100 -0.222 0.000 0.780 244 G HN 0.087 nan 8.290 nan 0.000 0.540 245 L N 0.756 121.659 121.223 -0.533 0.000 1.970 245 L HA -0.076 4.258 4.340 -0.010 0.000 0.212 245 L C 2.882 179.559 176.870 -0.321 0.000 1.071 245 L CA 1.779 56.276 54.840 -0.571 0.000 0.751 245 L CB -0.555 41.343 42.059 -0.268 0.000 0.889 245 L HN 0.104 nan 8.230 nan 0.000 0.432 246 V N -0.287 119.528 119.914 -0.166 0.000 2.343 246 V HA -0.280 3.833 4.120 -0.010 0.000 0.247 246 V C 2.272 178.342 176.094 -0.040 0.000 1.051 246 V CA 1.854 64.134 62.300 -0.034 0.000 1.036 246 V CB -0.803 31.013 31.823 -0.012 0.000 0.654 246 V HN 0.457 nan 8.190 nan 0.000 0.451 247 D N -0.997 119.347 120.400 -0.093 0.000 2.104 247 D HA -0.230 4.404 4.640 -0.010 0.000 0.194 247 D C 1.881 178.163 176.300 -0.029 0.000 0.994 247 D CA 1.510 55.478 54.000 -0.053 0.000 0.830 247 D CB -0.263 40.511 40.800 -0.043 0.000 0.959 247 D HN 0.614 nan 8.370 nan 0.000 0.452 248 W N 1.657 122.747 121.300 -0.350 0.000 2.379 248 W HA -0.103 4.550 4.660 -0.010 0.000 0.307 248 W C 2.323 178.718 176.519 -0.206 0.000 1.200 248 W CA 1.534 58.682 57.345 -0.327 0.000 1.297 248 W CB -0.109 28.963 29.460 -0.648 0.000 1.140 248 W HN -0.050 nan 8.180 nan 0.000 0.507 249 A N 0.410 123.273 122.820 0.072 0.000 1.908 249 A HA -0.292 4.021 4.320 -0.010 0.000 0.218 249 A C 1.889 179.548 177.584 0.126 0.000 1.181 249 A CA 2.087 54.216 52.037 0.154 0.000 0.627 249 A CB -1.180 17.982 19.000 0.270 0.000 0.818 249 A HN 0.484 nan 8.150 nan 0.000 0.445 250 E N -0.747 119.499 120.200 0.077 0.000 2.058 250 E HA -0.212 4.132 4.350 -0.010 0.000 0.194 250 E C 1.792 178.383 176.600 -0.015 0.000 0.997 250 E CA 1.397 57.837 56.400 0.066 0.000 0.801 250 E CB -0.148 29.579 29.700 0.044 0.000 0.746 250 E HN 0.406 nan 8.360 nan 0.000 0.450 251 L N 0.553 121.704 121.223 -0.120 0.000 2.056 251 L HA -0.080 4.254 4.340 -0.010 0.000 0.207 251 L C 2.362 179.076 176.870 -0.260 0.000 1.078 251 L CA 1.865 56.586 54.840 -0.197 0.000 0.749 251 L CB -1.152 40.728 42.059 -0.297 0.000 0.901 251 L HN 0.178 nan 8.230 nan 0.000 0.433 252 A N -1.006 121.577 122.820 -0.395 0.000 1.858 252 A HA -0.166 4.148 4.320 -0.010 0.000 0.216 252 A C 1.842 179.171 177.584 -0.424 0.000 1.190 252 A CA 1.466 53.191 52.037 -0.521 0.000 0.617 252 A CB -0.865 17.678 19.000 -0.762 0.000 0.827 252 A HN 0.336 nan 8.150 nan 0.000 0.443 253 F N -0.053 119.904 119.950 0.011 0.000 2.731 253 F HA 0.337 4.857 4.527 -0.010 0.000 0.304 253 F C 2.202 178.034 175.800 0.053 0.000 1.133 253 F CA -0.067 57.986 58.000 0.089 0.000 1.380 253 F CB -0.433 38.673 39.000 0.176 0.000 1.079 253 F HN 0.247 nan 8.300 nan 0.000 0.550 254 A N -1.198 121.683 122.820 0.102 0.000 2.066 254 A HA -0.118 4.196 4.320 -0.010 0.000 0.218 254 A C 1.117 178.729 177.584 0.046 0.000 1.157 254 A CA 0.711 52.780 52.037 0.054 0.000 0.670 254 A CB -0.349 18.652 19.000 0.002 0.000 0.804 254 A HN 0.201 nan 8.150 nan 0.000 0.453 255 D N -0.129 120.301 120.400 0.050 0.000 2.280 255 D HA 0.089 4.723 4.640 -0.010 0.000 0.243 255 D C 0.884 177.249 176.300 0.109 0.000 1.129 255 D CA -0.165 53.864 54.000 0.048 0.000 0.848 255 D CB 1.005 41.813 40.800 0.014 0.000 1.107 255 D HN 0.455 nan 8.370 nan 0.000 0.471 256 E N 3.253 123.502 120.200 0.082 0.000 2.118 256 E HA -0.255 4.089 4.350 -0.010 0.000 0.195 256 E C 1.540 178.228 176.600 0.148 0.000 0.992 256 E CA 1.302 57.767 56.400 0.108 0.000 0.804 256 E CB 0.137 29.865 29.700 0.047 0.000 0.741 256 E HN 0.579 nan 8.360 nan 0.000 0.458 257 A N 1.122 123.999 122.820 0.095 0.000 1.933 257 A HA -0.203 4.111 4.320 -0.010 0.000 0.218 257 A C 1.907 179.550 177.584 0.099 0.000 1.175 257 A CA 1.593 53.677 52.037 0.079 0.000 0.628 257 A CB -0.515 18.511 19.000 0.043 0.000 0.814 257 A HN 0.279 nan 8.150 nan 0.000 0.444 258 N N -1.414 117.353 118.700 0.111 0.000 2.142 258 N HA -0.144 4.590 4.740 -0.010 0.000 0.186 258 N C 1.564 177.226 175.510 0.254 0.000 1.023 258 N CA 1.562 54.674 53.050 0.102 0.000 0.852 258 N CB -0.678 37.805 38.487 -0.007 0.000 0.998 258 N HN 0.650 nan 8.380 nan 0.000 0.424 259 Y N 2.011 122.475 120.300 0.273 0.000 2.165 259 Y HA -0.170 4.374 4.550 -0.010 0.000 0.286 259 Y C 1.998 177.979 175.900 0.135 0.000 1.155 259 Y CA 1.736 60.026 58.100 0.316 0.000 1.164 259 Y CB 0.042 38.600 38.460 0.162 0.000 0.978 259 Y HN -0.025 nan 8.280 nan 0.000 0.513 260 K N -1.186 119.323 120.400 0.182 0.000 2.155 260 K HA -0.017 4.297 4.320 -0.010 0.000 0.203 260 K C 2.076 178.674 176.600 -0.004 0.000 1.052 260 K CA 1.028 57.358 56.287 0.070 0.000 0.948 260 K CB -0.320 32.242 32.500 0.104 0.000 0.728 260 K HN 0.419 nan 8.250 nan 0.000 0.448 261 G N 0.444 109.257 108.800 0.021 0.000 2.986 261 G HA2 0.146 4.100 3.960 -0.010 0.000 0.213 261 G HA3 0.146 4.100 3.960 -0.010 0.000 0.213 261 G C 0.453 175.344 174.900 -0.016 0.000 1.156 261 G CA -0.184 44.914 45.100 -0.003 0.000 0.763 261 G HN 0.026 nan 8.290 nan 0.000 0.547 262 I N 0.764 121.341 120.570 0.012 0.000 2.404 262 I HA 0.246 4.409 4.170 -0.010 0.000 0.293 262 I C 0.155 176.236 176.117 -0.061 0.000 0.992 262 I CA -0.746 60.567 61.300 0.021 0.000 1.149 262 I CB 2.165 40.247 38.000 0.136 0.000 1.315 262 I HN -0.119 nan 8.210 nan 0.000 0.446 263 N N 3.252 121.833 118.700 -0.198 0.000 2.409 263 N HA 0.175 4.909 4.740 -0.010 0.000 0.179 263 N C 0.551 175.873 175.510 -0.314 0.000 1.032 263 N CA 0.476 53.338 53.050 -0.314 0.000 0.898 263 N CB 0.344 38.569 38.487 -0.437 0.000 0.971 263 N HN 0.837 nan 8.380 nan 0.000 0.441 264 G N -1.178 107.493 108.800 -0.216 0.000 2.336 264 G HA2 0.401 4.355 3.960 -0.010 0.000 0.286 264 G HA3 0.401 4.355 3.960 -0.010 0.000 0.286 264 G C -2.166 172.916 174.900 0.303 0.000 1.269 264 G CA -0.887 44.238 45.100 0.042 0.000 0.873 264 G HN -0.029 nan 8.290 nan 0.000 0.494 265 L N 0.406 121.907 121.223 0.463 0.000 2.381 265 L HA 0.860 5.194 4.340 -0.010 0.000 0.268 265 L C 0.567 177.731 176.870 0.490 0.000 0.997 265 L CA -0.559 54.585 54.840 0.507 0.000 0.818 265 L CB 1.964 44.303 42.059 0.467 0.000 1.310 265 L HN 1.109 nan 8.230 nan 0.000 0.416 266 A N 2.077 125.086 122.820 0.315 0.000 2.320 266 A HA 0.956 5.269 4.320 -0.010 0.000 0.334 266 A C -1.001 176.624 177.584 0.068 0.000 1.147 266 A CA -0.342 51.667 52.037 -0.048 0.000 0.820 266 A CB 0.800 19.653 19.000 -0.245 0.000 1.218 266 A HN 0.621 nan 8.150 nan 0.000 0.482 267 F N -1.264 118.642 119.950 -0.073 0.000 2.662 267 F HA 0.747 5.267 4.527 -0.011 0.000 0.312 267 F C -0.498 175.224 175.800 -0.130 0.000 1.113 267 F CA -0.912 57.042 58.000 -0.077 0.000 0.951 267 F CB 0.940 40.042 39.000 0.170 0.000 1.344 267 F HN 0.675 nan 8.300 nan 0.000 0.462 268 H N -0.618 118.431 119.070 -0.035 0.000 2.771 268 H HA 0.320 4.870 4.556 -0.010 0.000 0.344 268 H C -0.851 174.563 175.328 0.144 0.000 1.260 268 H CA -0.751 55.120 56.048 -0.296 0.000 1.276 268 H CB 2.004 31.546 29.762 -0.367 0.000 1.881 268 H HN 0.880 nan 8.280 nan 0.000 0.615 269 W N -0.099 121.182 121.300 -0.032 0.000 2.846 269 W HA 0.234 4.888 4.660 -0.010 0.000 0.391 269 W C -0.353 176.092 176.519 -0.123 0.000 1.011 269 W CA -0.928 56.416 57.345 -0.001 0.000 1.832 269 W CB -1.328 28.163 29.460 0.052 0.000 1.151 269 W HN 0.579 nan 8.180 nan 0.000 0.582 270 Y N 2.115 122.733 120.300 0.531 0.000 2.569 270 Y HA -0.109 4.435 4.550 -0.010 0.000 0.293 270 Y C 2.123 178.134 175.900 0.184 0.000 1.144 270 Y CA 1.840 60.151 58.100 0.351 0.000 1.321 270 Y CB -0.334 38.261 38.460 0.227 0.000 0.982 270 Y HN 0.142 nan 8.280 nan 0.000 0.558 271 T N -2.999 111.708 114.554 0.255 0.000 3.129 271 T HA 0.626 4.970 4.350 -0.010 0.000 0.267 271 T C 0.777 175.577 174.700 0.166 0.000 1.018 271 T CA 0.088 62.303 62.100 0.192 0.000 0.903 271 T CB 0.163 69.126 68.868 0.159 0.000 1.067 271 T HN 0.445 nan 8.240 nan 0.000 0.549 272 G N 1.275 110.129 108.800 0.091 0.000 2.466 272 G HA2 -0.096 3.858 3.960 -0.010 0.000 0.316 272 G HA3 -0.096 3.858 3.960 -0.010 0.000 0.316 272 G C -0.405 174.387 174.900 -0.179 0.000 1.270 272 G CA -0.086 44.971 45.100 -0.072 0.000 0.982 272 G HN 0.150 nan 8.290 nan 0.000 0.506 273 D N -0.239 119.889 120.400 -0.452 0.000 2.106 273 D HA -0.017 4.617 4.640 -0.010 0.000 0.194 273 D C 1.408 177.192 176.300 -0.861 0.000 0.988 273 D CA 1.833 55.239 54.000 -0.990 0.000 0.845 273 D CB -0.404 39.670 40.800 -1.210 0.000 0.990 273 D HN 0.702 nan 8.370 nan 0.000 0.448 274 H N -0.646 118.105 119.070 -0.532 0.000 2.690 274 H HA -0.172 4.378 4.556 -0.010 0.000 0.309 274 H C 1.036 176.225 175.328 -0.232 0.000 1.138 274 H CA 0.410 56.285 56.048 -0.289 0.000 1.142 274 H CB -1.693 27.962 29.762 -0.178 0.000 1.410 274 H HN 0.158 nan 8.280 nan 0.000 0.409 275 F N 0.334 120.285 119.950 0.002 0.000 2.202 275 F HA -0.175 4.346 4.527 -0.010 0.000 0.301 275 F C 2.549 178.339 175.800 -0.017 0.000 1.082 275 F CA 1.430 59.409 58.000 -0.035 0.000 1.313 275 F CB -0.516 38.456 39.000 -0.047 0.000 1.024 275 F HN 0.111 nan 8.300 nan 0.000 0.495 276 S N -0.504 115.297 115.700 0.169 0.000 2.400 276 S HA -0.228 4.236 4.470 -0.010 0.000 0.232 276 S C 1.954 176.613 174.600 0.099 0.000 1.025 276 S CA 1.144 59.416 58.200 0.118 0.000 0.993 276 S CB -0.368 62.880 63.200 0.080 0.000 0.808 276 S HN 0.518 nan 8.310 nan 0.000 0.478 277 Q N 0.100 119.935 119.800 0.059 0.000 2.172 277 Q HA 0.052 4.386 4.340 -0.010 0.000 0.200 277 Q C 2.041 178.061 176.000 0.034 0.000 0.964 277 Q CA 0.854 56.676 55.803 0.032 0.000 0.855 277 Q CB -0.227 28.483 28.738 -0.047 0.000 0.918 277 Q HN 0.560 nan 8.270 nan 0.000 0.444 278 I N 0.449 121.010 120.570 -0.014 0.000 2.202 278 I HA -0.294 3.870 4.170 -0.010 0.000 0.242 278 I C 2.613 178.760 176.117 0.051 0.000 1.091 278 I CA 1.189 62.463 61.300 -0.042 0.000 1.368 278 I CB -0.268 37.682 38.000 -0.084 0.000 1.058 278 I HN 0.244 nan 8.210 nan 0.000 0.410 279 Q N 0.341 120.190 119.800 0.082 0.000 2.096 279 Q HA -0.285 4.049 4.340 -0.010 0.000 0.204 279 Q C 2.317 178.381 176.000 0.106 0.000 0.982 279 Q CA 1.937 57.793 55.803 0.088 0.000 0.850 279 Q CB -0.273 28.522 28.738 0.095 0.000 0.901 279 Q HN 0.504 nan 8.270 nan 0.000 0.422 280 Y N 0.542 120.850 120.300 0.013 0.000 2.145 280 Y HA -0.207 4.337 4.550 -0.010 0.000 0.286 280 Y C 1.689 177.597 175.900 0.013 0.000 1.145 280 Y CA 1.662 59.769 58.100 0.010 0.000 1.148 280 Y CB -0.133 38.329 38.460 0.004 0.000 0.981 280 Y HN 0.121 nan 8.280 nan 0.000 0.507 281 L N -0.710 120.549 121.223 0.060 0.000 2.141 281 L HA -0.160 4.174 4.340 -0.010 0.000 0.209 281 L C 2.661 179.506 176.870 -0.042 0.000 1.094 281 L CA 0.950 55.783 54.840 -0.011 0.000 0.763 281 L CB -0.926 41.177 42.059 0.074 0.000 0.908 281 L HN 0.315 nan 8.230 nan 0.000 0.437 282 A N -0.271 122.546 122.820 -0.005 0.000 1.969 282 A HA -0.208 4.106 4.320 -0.010 0.000 0.218 282 A C 2.192 179.752 177.584 -0.040 0.000 1.169 282 A CA 1.323 53.362 52.037 0.003 0.000 0.635 282 A CB -0.249 18.772 19.000 0.036 0.000 0.810 282 A HN 0.495 nan 8.150 nan 0.000 0.445 283 Q N -1.573 118.174 119.800 -0.088 0.000 2.212 283 Q HA -0.043 4.291 4.340 -0.010 0.000 0.199 283 Q C 2.075 177.973 176.000 -0.170 0.000 0.950 283 Q CA 1.280 57.014 55.803 -0.115 0.000 0.863 283 Q CB -0.156 28.510 28.738 -0.120 0.000 0.944 283 Q HN 0.713 nan 8.270 nan 0.000 0.465 284 C N 0.165 119.307 119.300 -0.264 0.000 2.485 284 C HA 0.123 4.577 4.460 -0.010 0.000 0.278 284 C C 1.238 176.146 174.990 -0.137 0.000 1.356 284 C CA 0.185 59.050 59.018 -0.254 0.000 1.747 284 C CB -0.116 27.387 27.740 -0.397 0.000 2.001 284 C HN 0.343 nan 8.230 nan 0.000 0.501 285 L N 1.566 122.724 121.223 -0.108 0.000 2.732 285 L HA 0.213 4.547 4.340 -0.010 0.000 0.246 285 L C -1.337 175.499 176.870 -0.057 0.000 1.407 285 L CA -0.888 53.904 54.840 -0.080 0.000 0.861 285 L CB 0.456 42.431 42.059 -0.140 0.000 1.161 285 L HN 0.091 nan 8.230 nan 0.000 0.510 286 P HA -0.175 nan 4.420 nan 0.000 0.219 286 P C 0.339 177.632 177.300 -0.013 0.000 1.146 286 P CA 1.279 64.368 63.100 -0.019 0.000 0.808 286 P CB 0.408 32.098 31.700 -0.016 0.000 0.779 287 D N -1.054 119.334 120.400 -0.020 0.000 2.339 287 D HA 0.054 4.687 4.640 -0.010 0.000 0.217 287 D C 0.703 176.946 176.300 -0.096 0.000 1.050 287 D CA 0.563 54.542 54.000 -0.035 0.000 0.856 287 D CB 0.278 41.074 40.800 -0.007 0.000 0.922 287 D HN 0.187 nan 8.370 nan 0.000 0.518 288 K N 0.936 121.262 120.400 -0.123 0.000 2.139 288 K HA 0.396 4.710 4.320 -0.010 0.000 0.243 288 K C 0.359 176.943 176.600 -0.028 0.000 0.983 288 K CA -0.466 55.725 56.287 -0.160 0.000 0.890 288 K CB 1.888 34.214 32.500 -0.290 0.000 1.090 288 K HN -0.156 nan 8.250 nan 0.000 0.445 289 K N 1.529 121.942 120.400 0.023 0.000 2.159 289 K HA 0.441 4.755 4.320 -0.010 0.000 0.266 289 K C -0.329 176.436 176.600 0.275 0.000 0.975 289 K CA -0.518 55.865 56.287 0.160 0.000 0.865 289 K CB 0.978 33.616 32.500 0.229 0.000 1.087 289 K HN 0.292 nan 8.250 nan 0.000 0.446 290 L N 4.748 126.140 121.223 0.280 0.000 2.356 290 L HA 0.306 4.640 4.340 -0.010 0.000 0.264 290 L C -0.879 176.183 176.870 0.319 0.000 1.029 290 L CA -0.838 54.244 54.840 0.403 0.000 0.897 290 L CB 0.572 42.871 42.059 0.399 0.000 1.256 290 L HN 0.346 nan 8.230 nan 0.000 0.444 291 L N 2.734 123.991 121.223 0.057 0.000 2.292 291 L HA 0.443 4.777 4.340 -0.010 0.000 0.284 291 L C -0.573 175.718 176.870 -0.966 0.000 1.065 291 L CA -0.009 54.619 54.840 -0.354 0.000 0.806 291 L CB 1.066 42.821 42.059 -0.507 0.000 1.175 291 L HN 0.284 nan 8.230 nan 0.000 0.431 292 F N 4.186 123.502 119.950 -1.058 0.000 2.438 292 F HA 0.295 4.816 4.527 -0.009 0.000 0.360 292 F C 1.095 176.427 175.800 -0.780 0.000 1.118 292 F CA 0.389 57.674 58.000 -1.192 0.000 1.164 292 F CB 0.835 39.454 39.000 -0.635 0.000 1.131 292 F HN 0.704 nan 8.300 nan 0.000 0.527 293 S N 2.778 117.724 115.700 -1.257 0.000 2.511 293 S HA 0.231 4.695 4.470 -0.010 0.000 0.214 293 S C 0.165 174.103 174.600 -1.104 0.000 0.997 293 S CA -0.120 57.509 58.200 -0.952 0.000 0.908 293 S CB -0.068 62.766 63.200 -0.611 0.000 0.803 293 S HN 0.742 nan 8.310 nan 0.000 0.504 294 E N -0.879 118.330 120.200 -1.652 0.000 2.400 294 E HA 0.508 4.852 4.350 -0.010 0.000 0.285 294 E C -1.476 174.177 176.600 -1.579 0.000 1.005 294 E CA -0.455 55.075 56.400 -1.450 0.000 0.816 294 E CB 1.359 30.172 29.700 -1.480 0.000 1.220 294 E HN 0.390 nan 8.360 nan 0.000 0.426 295 G N 1.039 109.133 108.800 -1.175 0.000 2.616 295 G HA2 0.608 4.562 3.960 -0.010 0.000 0.294 295 G HA3 0.608 4.562 3.960 -0.010 0.000 0.294 295 G C -0.977 173.503 174.900 -0.700 0.000 1.489 295 G CA -0.017 44.080 45.100 -1.671 0.000 0.836 295 G HN 0.990 nan 8.290 nan 0.000 0.527 296 C N -0.935 118.341 119.300 -0.040 0.000 3.295 296 C HA 0.904 5.358 4.460 -0.010 0.000 0.341 296 C C -0.522 174.877 174.990 0.681 0.000 1.418 296 C CA -0.277 59.029 59.018 0.480 0.000 1.240 296 C CB 1.086 29.132 27.740 0.510 0.000 1.562 296 C HN 1.978 nan 8.230 nan 0.000 0.457 297 V N -2.009 118.189 119.914 0.473 0.000 2.914 297 V HA 0.961 5.075 4.120 -0.010 0.000 0.314 297 V C -2.660 173.527 176.094 0.156 0.000 1.084 297 V CA -1.705 60.737 62.300 0.238 0.000 0.963 297 V CB 1.592 33.337 31.823 -0.130 0.000 1.025 297 V HN 1.050 nan 8.190 nan 0.000 0.432 298 P HA 0.320 nan 4.420 nan 0.000 0.276 298 P C -0.731 176.683 177.300 0.190 0.000 1.261 298 P CA -0.526 62.685 63.100 0.186 0.000 0.800 298 P CB 0.722 32.541 31.700 0.197 0.000 1.066 299 M N 1.319 121.040 119.600 0.201 0.000 2.188 299 M HA 0.226 4.700 4.480 -0.010 0.000 0.354 299 M C 0.341 176.772 176.300 0.219 0.000 1.342 299 M CA 0.754 56.184 55.300 0.216 0.000 1.117 299 M CB -0.376 32.321 32.600 0.162 0.000 1.670 299 M HN 0.363 nan 8.290 nan 0.000 0.466 300 E N 0.780 121.132 120.200 0.255 0.000 2.292 300 E HA 0.280 4.624 4.350 -0.010 0.000 0.272 300 E C -0.158 176.508 176.600 0.111 0.000 0.881 300 E CA -0.313 56.197 56.400 0.182 0.000 0.754 300 E CB 1.764 31.597 29.700 0.222 0.000 1.201 300 E HN 0.692 nan 8.360 nan 0.000 0.425 301 S N 0.495 116.241 115.700 0.077 0.000 2.524 301 S HA -0.009 4.455 4.470 -0.010 0.000 0.215 301 S C 0.484 175.103 174.600 0.030 0.000 0.986 301 S CA -0.424 57.806 58.200 0.050 0.000 0.911 301 S CB -0.140 63.090 63.200 0.050 0.000 0.805 301 S HN 0.605 nan 8.310 nan 0.000 0.501 302 D N 1.658 122.076 120.400 0.029 0.000 2.361 302 D HA 0.290 4.924 4.640 -0.010 0.000 0.239 302 D C 1.431 177.734 176.300 0.004 0.000 1.200 302 D CA 0.261 54.273 54.000 0.021 0.000 0.915 302 D CB 1.091 41.909 40.800 0.030 0.000 1.170 302 D HN 0.110 nan 8.370 nan 0.000 0.444 303 A N 1.511 124.339 122.820 0.013 0.000 1.927 303 A HA -0.113 4.201 4.320 -0.010 0.000 0.220 303 A C 2.069 179.656 177.584 0.005 0.000 1.185 303 A CA 2.150 54.196 52.037 0.015 0.000 0.639 303 A CB -1.269 17.750 19.000 0.032 0.000 0.820 303 A HN 0.752 nan 8.150 nan 0.000 0.451 304 G N -0.682 108.125 108.800 0.011 0.000 2.985 304 G HA2 0.158 4.112 3.960 -0.010 0.000 0.209 304 G HA3 0.158 4.112 3.960 -0.010 0.000 0.209 304 G C 1.561 176.422 174.900 -0.065 0.000 1.165 304 G CA 1.107 46.212 45.100 0.009 0.000 0.776 304 G HN 0.761 nan 8.290 nan 0.000 0.541 305 S N 0.563 116.187 115.700 -0.125 0.000 2.359 305 S HA -0.228 4.236 4.470 -0.010 0.000 0.223 305 S C 2.133 176.383 174.600 -0.585 0.000 1.039 305 S CA 1.314 59.323 58.200 -0.318 0.000 1.042 305 S CB -0.326 62.724 63.200 -0.249 0.000 0.915 305 S HN 0.268 nan 8.310 nan 0.000 0.439 306 Q N 0.789 120.333 119.800 -0.426 0.000 2.084 306 Q HA 0.053 4.387 4.340 -0.010 0.000 0.202 306 Q C 2.364 178.216 176.000 -0.246 0.000 0.978 306 Q CA 0.983 56.495 55.803 -0.484 0.000 0.844 306 Q CB -0.586 27.619 28.738 -0.889 0.000 0.898 306 Q HN 0.517 nan 8.270 nan 0.000 0.426 307 I N 0.563 121.037 120.570 -0.161 0.000 2.315 307 I HA -0.226 3.938 4.170 -0.010 0.000 0.248 307 I C 2.277 178.548 176.117 0.257 0.000 1.117 307 I CA 1.162 62.490 61.300 0.046 0.000 1.404 307 I CB -0.632 37.320 38.000 -0.079 0.000 1.071 307 I HN 0.233 nan 8.210 nan 0.000 0.419 308 R N -0.347 120.244 120.500 0.153 0.000 2.096 308 R HA -0.152 4.182 4.340 -0.010 0.000 0.235 308 R C 2.189 178.749 176.300 0.433 0.000 1.127 308 R CA 1.207 57.462 56.100 0.258 0.000 0.968 308 R CB -0.460 29.946 30.300 0.178 0.000 0.861 308 R HN 0.572 nan 8.270 nan 0.000 0.440 309 H N -1.018 118.236 119.070 0.307 0.000 2.389 309 H HA -0.179 4.370 4.556 -0.010 0.000 0.299 309 H C 1.913 177.537 175.328 0.492 0.000 1.081 309 H CA 0.837 57.116 56.048 0.385 0.000 1.345 309 H CB -0.092 29.887 29.762 0.361 0.000 1.393 309 H HN 0.418 nan 8.280 nan 0.000 0.520 310 W N 2.237 123.772 121.300 0.392 0.000 2.335 310 W HA -0.272 4.381 4.660 -0.012 0.000 0.311 310 W C 2.191 178.828 176.519 0.196 0.000 1.213 310 W CA 2.067 59.601 57.345 0.316 0.000 1.274 310 W CB -0.606 29.058 29.460 0.339 0.000 1.148 310 W HN 0.297 nan 8.180 nan 0.000 0.498 311 H N 0.373 119.621 119.070 0.297 0.000 2.321 311 H HA -0.144 4.405 4.556 -0.011 0.000 0.300 311 H C 2.244 177.594 175.328 0.036 0.000 1.087 311 H CA 3.411 59.519 56.048 0.099 0.000 1.319 311 H CB -0.498 29.426 29.762 0.271 0.000 1.379 311 H HN -0.096 nan 8.280 nan 0.000 0.501 312 T N -0.085 114.472 114.554 0.005 0.000 2.665 312 T HA -0.213 4.131 4.350 -0.010 0.000 0.268 312 T C 1.622 176.088 174.700 -0.389 0.000 1.035 312 T CA 1.855 63.800 62.100 -0.258 0.000 1.151 312 T CB -0.616 68.117 68.868 -0.225 0.000 0.862 312 T HN 0.360 nan 8.240 nan 0.000 0.438 313 Y N 1.003 121.215 120.300 -0.147 0.000 2.133 313 Y HA 0.017 4.561 4.550 -0.011 0.000 0.287 313 Y C 2.306 178.100 175.900 -0.177 0.000 1.134 313 Y CA 0.966 59.074 58.100 0.013 0.000 1.133 313 Y CB -0.491 38.060 38.460 0.152 0.000 0.987 313 Y HN 0.109 nan 8.280 nan 0.000 0.502 314 L N -1.235 119.859 121.223 -0.216 0.000 2.046 314 L HA -0.268 4.066 4.340 -0.010 0.000 0.208 314 L C 2.416 179.157 176.870 -0.215 0.000 1.077 314 L CA 1.836 56.466 54.840 -0.351 0.000 0.747 314 L CB -0.670 40.831 42.059 -0.931 0.000 0.896 314 L HN 0.308 nan 8.230 nan 0.000 0.432 315 H N -0.134 118.708 119.070 -0.380 0.000 2.321 315 H HA -0.231 4.318 4.556 -0.011 0.000 0.300 315 H C 1.907 177.207 175.328 -0.046 0.000 1.087 315 H CA 2.274 58.207 56.048 -0.191 0.000 1.319 315 H CB -0.013 29.474 29.762 -0.458 0.000 1.379 315 H HN 0.300 nan 8.280 nan 0.000 0.501 316 D N -0.991 119.332 120.400 -0.129 0.000 2.123 316 D HA -0.121 4.513 4.640 -0.010 0.000 0.200 316 D C 2.188 178.417 176.300 -0.117 0.000 0.976 316 D CA 1.296 55.284 54.000 -0.020 0.000 0.831 316 D CB 0.037 40.821 40.800 -0.027 0.000 0.974 316 D HN 0.407 nan 8.370 nan 0.000 0.469 317 M N -0.271 119.213 119.600 -0.195 0.000 2.086 317 M HA -0.112 4.362 4.480 -0.010 0.000 0.261 317 M C 2.173 178.425 176.300 -0.081 0.000 1.067 317 M CA 1.179 56.299 55.300 -0.300 0.000 1.116 317 M CB -0.255 31.978 32.600 -0.612 0.000 1.348 317 M HN 0.129 nan 8.290 nan 0.000 0.407 318 I N -0.088 120.499 120.570 0.028 0.000 2.179 318 I HA -0.211 3.953 4.170 -0.010 0.000 0.242 318 I C 2.637 178.648 176.117 -0.176 0.000 1.088 318 I CA 1.536 62.922 61.300 0.143 0.000 1.357 318 I CB -1.020 37.056 38.000 0.128 0.000 1.051 318 I HN 0.387 nan 8.210 nan 0.000 0.409 319 G N 0.545 108.982 108.800 -0.604 0.000 2.418 319 G HA2 -0.262 3.692 3.960 -0.010 0.000 0.217 319 G HA3 -0.262 3.692 3.960 -0.010 0.000 0.217 319 G C 1.374 175.769 174.900 -0.842 0.000 1.158 319 G CA 1.099 45.374 45.100 -1.374 0.000 0.771 319 G HN 0.448 nan 8.290 nan 0.000 0.545 320 N N -0.223 118.233 118.700 -0.407 0.000 2.043 320 N HA -0.105 4.629 4.740 -0.010 0.000 0.193 320 N C 1.995 177.403 175.510 -0.170 0.000 1.037 320 N CA 1.216 54.172 53.050 -0.156 0.000 0.851 320 N CB -0.259 38.120 38.487 -0.181 0.000 1.027 320 N HN 0.270 nan 8.380 nan 0.000 0.422 321 F N 1.644 121.601 119.950 0.012 0.000 2.186 321 F HA -0.026 4.495 4.527 -0.010 0.000 0.299 321 F C 2.248 178.026 175.800 -0.036 0.000 1.090 321 F CA 0.926 58.962 58.000 0.060 0.000 1.307 321 F CB -0.165 38.951 39.000 0.195 0.000 1.019 321 F HN -0.103 nan 8.300 nan 0.000 0.489 322 K N -0.403 120.026 120.400 0.048 0.000 2.211 322 K HA -0.032 4.282 4.320 -0.010 0.000 0.203 322 K C 1.727 178.312 176.600 -0.025 0.000 1.050 322 K CA 1.208 57.475 56.287 -0.033 0.000 0.945 322 K CB -0.319 32.117 32.500 -0.108 0.000 0.732 322 K HN 0.161 nan 8.250 nan 0.000 0.451 323 S N -0.713 114.967 115.700 -0.034 0.000 2.575 323 S HA 0.127 4.591 4.470 -0.010 0.000 0.215 323 S C 1.035 175.667 174.600 0.053 0.000 0.966 323 S CA 0.560 58.766 58.200 0.011 0.000 0.911 323 S CB 0.909 64.124 63.200 0.025 0.000 0.780 323 S HN 0.560 nan 8.310 nan 0.000 0.514 324 G N 0.627 109.476 108.800 0.082 0.000 2.183 324 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.168 324 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.168 324 G C 0.229 175.224 174.900 0.159 0.000 1.008 324 G CA -0.359 44.809 45.100 0.112 0.000 0.677 324 G HN 0.524 nan 8.290 nan 0.000 0.498 325 C N 2.369 121.759 119.300 0.149 0.000 2.642 325 C HA 0.556 5.010 4.460 -0.010 0.000 0.420 325 C C 2.226 177.339 174.990 0.204 0.000 1.349 325 C CA 1.010 60.107 59.018 0.132 0.000 1.821 325 C CB 0.446 28.062 27.740 -0.207 0.000 2.637 325 C HN 1.109 nan 8.230 nan 0.000 0.605 326 S N 3.628 119.434 115.700 0.176 0.000 2.556 326 S HA 0.476 4.940 4.470 -0.010 0.000 0.216 326 S C 0.511 175.205 174.600 0.158 0.000 0.970 326 S CA 0.299 58.616 58.200 0.195 0.000 0.912 326 S CB 0.060 63.356 63.200 0.161 0.000 0.790 326 S HN 1.712 nan 8.310 nan 0.000 0.504 327 G N 0.349 109.202 108.800 0.088 0.000 2.387 327 G HA2 0.439 4.392 3.960 -0.010 0.000 0.294 327 G HA3 0.439 4.392 3.960 -0.010 0.000 0.294 327 G C -2.105 172.761 174.900 -0.058 0.000 1.509 327 G CA -0.924 44.169 45.100 -0.012 0.000 0.806 327 G HN 0.306 nan 8.290 nan 0.000 0.546 328 F N 1.052 120.842 119.950 -0.267 0.000 2.518 328 F HA 0.826 5.348 4.527 -0.009 0.000 0.323 328 F C -0.855 174.876 175.800 -0.115 0.000 1.129 328 F CA -1.158 56.779 58.000 -0.106 0.000 0.920 328 F CB 1.426 40.413 39.000 -0.021 0.000 1.160 328 F HN 0.365 nan 8.300 nan 0.000 0.440 329 I N 5.597 125.675 120.570 -0.819 0.000 2.468 329 I HA 0.214 4.378 4.170 -0.010 0.000 0.284 329 I C -0.828 174.700 176.117 -0.981 0.000 1.038 329 I CA -0.800 60.008 61.300 -0.819 0.000 1.083 329 I CB 1.556 39.224 38.000 -0.554 0.000 1.223 329 I HN 0.531 nan 8.210 nan 0.000 0.443 330 D N 4.983 124.869 120.400 -0.856 0.000 2.371 330 D HA 0.076 4.710 4.640 -0.010 0.000 0.242 330 D C 0.061 176.269 176.300 -0.154 0.000 1.218 330 D CA -0.014 53.758 54.000 -0.380 0.000 0.945 330 D CB 1.524 42.373 40.800 0.082 0.000 1.137 330 D HN 0.478 nan 8.370 nan 0.000 0.464 331 W N 1.149 122.279 121.300 -0.283 0.000 1.707 331 W HA 0.101 4.754 4.660 -0.011 0.000 0.601 331 W C 0.318 176.707 176.519 -0.217 0.000 1.890 331 W CA -0.796 56.389 57.345 -0.266 0.000 2.128 331 W CB 0.086 29.412 29.460 -0.222 0.000 2.771 331 W HN 0.237 nan 8.180 nan 0.000 0.796 332 N N 2.581 120.848 118.700 -0.721 0.000 2.132 332 N HA -0.158 4.576 4.740 -0.010 0.000 0.280 332 N C 0.801 176.162 175.510 -0.249 0.000 1.318 332 N CA 0.766 53.371 53.050 -0.741 0.000 0.822 332 N CB 0.633 38.481 38.487 -1.065 0.000 1.058 332 N HN 0.352 nan 8.380 nan 0.000 0.489 333 L N 1.460 122.588 121.223 -0.159 0.000 2.156 333 L HA -0.010 4.324 4.340 -0.010 0.000 0.208 333 L C 0.821 177.869 176.870 0.296 0.000 1.095 333 L CA 0.893 55.748 54.840 0.024 0.000 0.770 333 L CB -0.036 41.980 42.059 -0.070 0.000 0.914 333 L HN 0.500 nan 8.230 nan 0.000 0.439 334 L N -0.878 120.430 121.223 0.143 0.000 2.466 334 L HA 0.634 4.967 4.340 -0.010 0.000 0.258 334 L C -1.452 175.406 176.870 -0.020 0.000 0.973 334 L CA -0.315 54.604 54.840 0.132 0.000 0.826 334 L CB 1.882 43.988 42.059 0.078 0.000 1.372 334 L HN -0.206 nan 8.230 nan 0.000 0.409 335 L N 2.249 123.479 121.223 0.011 0.000 2.491 335 L HA 0.527 4.861 4.340 -0.010 0.000 0.254 335 L C -0.525 176.380 176.870 0.058 0.000 1.048 335 L CA -0.915 53.931 54.840 0.010 0.000 0.855 335 L CB 2.398 44.456 42.059 -0.002 0.000 1.466 335 L HN 0.889 nan 8.230 nan 0.000 0.409 336 N N -1.178 117.561 118.700 0.065 0.000 2.327 336 N HA 0.112 4.846 4.740 -0.010 0.000 0.257 336 N C 0.346 175.883 175.510 0.045 0.000 1.281 336 N CA -0.440 52.645 53.050 0.059 0.000 0.942 336 N CB 0.909 39.421 38.487 0.042 0.000 1.199 336 N HN 0.481 nan 8.380 nan 0.000 0.532 337 S N -0.227 115.478 115.700 0.010 0.000 2.402 337 S HA -0.233 4.231 4.470 -0.010 0.000 0.233 337 S C 1.453 176.074 174.600 0.035 0.000 1.030 337 S CA 1.839 60.044 58.200 0.008 0.000 1.003 337 S CB -0.561 62.623 63.200 -0.027 0.000 0.813 337 S HN 0.824 nan 8.310 nan 0.000 0.477 338 E N 0.394 120.617 120.200 0.038 0.000 2.479 338 E HA 0.315 4.658 4.350 -0.010 0.000 0.193 338 E C 0.952 177.600 176.600 0.080 0.000 1.049 338 E CA 0.454 56.885 56.400 0.052 0.000 0.870 338 E CB -0.131 29.591 29.700 0.037 0.000 0.944 338 E HN 0.381 nan 8.360 nan 0.000 0.492 339 G N 0.100 108.957 108.800 0.096 0.000 2.140 339 G HA2 -0.173 3.781 3.960 -0.010 0.000 0.211 339 G HA3 -0.173 3.781 3.960 -0.010 0.000 0.211 339 G C 0.227 175.249 174.900 0.203 0.000 1.013 339 G CA -0.208 44.978 45.100 0.144 0.000 0.705 339 G HN 0.693 nan 8.290 nan 0.000 0.508 340 G N -0.710 108.175 108.800 0.141 0.000 3.211 340 G HA2 0.889 4.843 3.960 -0.010 0.000 0.262 340 G HA3 0.889 4.843 3.960 -0.010 0.000 0.262 340 G C -2.896 172.078 174.900 0.123 0.000 1.352 340 G CA -0.761 44.416 45.100 0.128 0.000 1.004 340 G HN 0.236 nan 8.290 nan 0.000 0.559 341 P HA 0.185 nan 4.420 nan 0.000 0.278 341 P C -1.201 176.053 177.300 -0.078 0.000 1.238 341 P CA -0.329 62.777 63.100 0.011 0.000 0.794 341 P CB 1.562 33.265 31.700 0.005 0.000 0.955 342 N N 1.414 119.982 118.700 -0.219 0.000 2.454 342 N HA 0.058 4.792 4.740 -0.010 0.000 0.291 342 N C 0.648 175.996 175.510 -0.271 0.000 1.079 342 N CA -0.316 52.436 53.050 -0.496 0.000 0.893 342 N CB 0.931 38.900 38.487 -0.863 0.000 1.512 342 N HN 0.477 nan 8.380 nan 0.000 0.497 343 H N 1.730 120.677 119.070 -0.205 0.000 2.567 343 H HA 0.153 4.703 4.556 -0.010 0.000 0.276 343 H C 0.193 175.490 175.328 -0.052 0.000 1.016 343 H CA 1.082 57.074 56.048 -0.093 0.000 1.186 343 H CB 0.444 30.180 29.762 -0.045 0.000 1.351 343 H HN 0.346 nan 8.280 nan 0.000 0.605 344 Q N 0.140 119.750 119.800 -0.317 0.000 2.139 344 Q HA 0.231 4.565 4.340 -0.010 0.000 0.219 344 Q C 1.014 176.974 176.000 -0.068 0.000 0.805 344 Q CA 0.391 56.125 55.803 -0.114 0.000 1.024 344 Q CB 1.078 29.813 28.738 -0.006 0.000 1.163 344 Q HN 0.798 nan 8.270 nan 0.000 0.485 345 G N 2.446 111.167 108.800 -0.132 0.000 2.155 345 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.257 345 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.257 345 G C 0.292 175.131 174.900 -0.101 0.000 0.983 345 G CA 0.573 45.620 45.100 -0.088 0.000 0.676 345 G HN 0.362 nan 8.290 nan 0.000 0.528 346 N N 0.728 119.292 118.700 -0.226 0.000 3.178 346 N HA 0.363 5.096 4.740 -0.010 0.000 0.300 346 N C 0.837 176.222 175.510 -0.209 0.000 1.242 346 N CA -0.262 52.662 53.050 -0.210 0.000 1.192 346 N CB -0.400 37.816 38.487 -0.451 0.000 1.463 346 N HN 0.450 nan 8.380 nan 0.000 0.539 347 L N 0.772 121.960 121.223 -0.058 0.000 2.453 347 L HA 0.203 4.537 4.340 -0.010 0.000 0.272 347 L C 0.005 176.995 176.870 0.202 0.000 1.182 347 L CA -0.319 54.562 54.840 0.068 0.000 0.858 347 L CB 0.274 42.373 42.059 0.066 0.000 1.120 347 L HN 0.351 nan 8.230 nan 0.000 0.474 348 C N 1.690 121.188 119.300 0.330 0.000 3.171 348 C HA 0.354 4.808 4.460 -0.010 0.000 0.308 348 C C 0.097 175.211 174.990 0.208 0.000 1.334 348 C CA -0.873 58.322 59.018 0.295 0.000 1.473 348 C CB 1.997 29.969 27.740 0.388 0.000 1.866 348 C HN 0.788 nan 8.230 nan 0.000 0.465 349 E N 0.722 121.034 120.200 0.187 0.000 2.349 349 E HA 0.632 4.975 4.350 -0.010 0.000 0.262 349 E C -0.587 176.103 176.600 0.150 0.000 1.088 349 E CA -0.131 56.370 56.400 0.170 0.000 0.899 349 E CB 1.164 30.976 29.700 0.187 0.000 1.044 349 E HN 0.847 nan 8.360 nan 0.000 0.420 350 A N 3.781 126.682 122.820 0.134 0.000 2.435 350 A HA 0.459 4.773 4.320 -0.010 0.000 0.304 350 A C -2.303 175.392 177.584 0.185 0.000 1.064 350 A CA -1.475 50.639 52.037 0.129 0.000 0.727 350 A CB 1.480 20.506 19.000 0.044 0.000 1.284 350 A HN 0.517 nan 8.150 nan 0.000 0.415 351 P HA -0.063 nan 4.420 nan 0.000 0.217 351 P C -0.166 177.231 177.300 0.161 0.000 1.148 351 P CA 1.357 64.607 63.100 0.250 0.000 0.828 351 P CB 0.093 32.035 31.700 0.404 0.000 0.783 352 I N -1.236 119.437 120.570 0.173 0.000 2.498 352 I HA 0.262 4.426 4.170 -0.010 0.000 0.290 352 I C -0.108 176.077 176.117 0.113 0.000 1.032 352 I CA -0.723 60.606 61.300 0.049 0.000 1.073 352 I CB 2.313 40.328 38.000 0.025 0.000 1.251 352 I HN -0.223 nan 8.210 nan 0.000 0.426 353 Q N 4.565 124.408 119.800 0.072 0.000 2.413 353 Q HA 0.496 4.829 4.340 -0.010 0.000 0.276 353 Q C -1.750 174.319 176.000 0.116 0.000 1.099 353 Q CA -0.876 54.979 55.803 0.088 0.000 0.814 353 Q CB 3.623 32.404 28.738 0.072 0.000 1.379 353 Q HN 0.552 nan 8.270 nan 0.000 0.436 354 Y N 0.913 121.188 120.300 -0.041 0.000 2.391 354 Y HA 0.305 4.849 4.550 -0.010 0.000 0.341 354 Y C -1.414 174.458 175.900 -0.046 0.000 0.965 354 Y CA -0.895 57.170 58.100 -0.059 0.000 1.067 354 Y CB 1.605 40.003 38.460 -0.102 0.000 1.199 354 Y HN 0.607 nan 8.280 nan 0.000 0.450 355 D N 4.747 124.698 120.400 -0.749 0.000 2.454 355 D HA 0.385 5.019 4.640 -0.010 0.000 0.225 355 D C 0.449 176.158 176.300 -0.985 0.000 1.081 355 D CA 0.151 53.783 54.000 -0.613 0.000 0.864 355 D CB 1.540 42.142 40.800 -0.330 0.000 1.040 355 D HN 0.730 nan 8.370 nan 0.000 0.517 356 A N 3.815 126.211 122.820 -0.706 0.000 1.902 356 A HA -0.217 4.097 4.320 -0.010 0.000 0.217 356 A C 1.931 179.389 177.584 -0.210 0.000 1.181 356 A CA 1.328 53.137 52.037 -0.380 0.000 0.623 356 A CB -0.464 18.517 19.000 -0.032 0.000 0.818 356 A HN 0.720 nan 8.150 nan 0.000 0.443 357 Q N -0.366 119.329 119.800 -0.176 0.000 2.077 357 Q HA -0.172 4.162 4.340 -0.010 0.000 0.206 357 Q C 1.008 176.945 176.000 -0.104 0.000 0.989 357 Q CA 1.560 57.299 55.803 -0.108 0.000 0.853 357 Q CB -0.214 28.471 28.738 -0.089 0.000 0.907 357 Q HN 0.657 nan 8.270 nan 0.000 0.418 358 N N 0.358 118.971 118.700 -0.145 0.000 2.236 358 N HA -0.025 4.709 4.740 -0.010 0.000 0.196 358 N C -0.594 174.850 175.510 -0.110 0.000 1.114 358 N CA 0.346 53.331 53.050 -0.108 0.000 0.859 358 N CB 0.529 38.958 38.487 -0.097 0.000 0.982 358 N HN 0.142 nan 8.380 nan 0.000 0.493 359 D N 0.515 120.807 120.400 -0.180 0.000 2.697 359 D HA -0.160 4.474 4.640 -0.010 0.000 0.238 359 D C -1.245 175.046 176.300 -0.015 0.000 1.152 359 D CA 0.343 54.306 54.000 -0.061 0.000 0.666 359 D CB -1.125 39.720 40.800 0.074 0.000 1.037 359 D HN -0.087 nan 8.370 nan 0.000 0.423 360 V N 1.342 121.139 119.914 -0.195 0.000 2.417 360 V HA 0.536 4.650 4.120 -0.010 0.000 0.291 360 V C 0.375 176.464 176.094 -0.009 0.000 1.024 360 V CA -0.984 61.274 62.300 -0.070 0.000 0.861 360 V CB 1.636 33.404 31.823 -0.091 0.000 0.985 360 V HN 0.265 nan 8.190 nan 0.000 0.436 361 L N 5.783 127.066 121.223 0.100 0.000 2.307 361 L HA 0.622 4.956 4.340 -0.010 0.000 0.282 361 L C 0.006 176.873 176.870 -0.005 0.000 1.051 361 L CA 0.145 55.056 54.840 0.119 0.000 0.804 361 L CB 1.069 43.181 42.059 0.089 0.000 1.197 361 L HN 0.704 nan 8.230 nan 0.000 0.431 362 R N 4.815 125.302 120.500 -0.021 0.000 2.561 362 R HA 0.522 4.856 4.340 -0.010 0.000 0.297 362 R C -1.149 175.081 176.300 -0.117 0.000 0.969 362 R CA -0.714 55.355 56.100 -0.052 0.000 0.879 362 R CB 1.202 31.498 30.300 -0.006 0.000 1.178 362 R HN 0.689 nan 8.270 nan 0.000 0.445 363 R N 3.144 123.539 120.500 -0.176 0.000 2.265 363 R HA 0.320 4.654 4.340 -0.010 0.000 0.328 363 R C -0.331 175.965 176.300 -0.005 0.000 0.969 363 R CA -0.746 55.178 56.100 -0.294 0.000 0.832 363 R CB 1.156 31.038 30.300 -0.696 0.000 1.139 363 R HN 0.576 nan 8.270 nan 0.000 0.457 364 N N 0.994 119.739 118.700 0.076 0.000 2.408 364 N HA 0.018 4.752 4.740 -0.010 0.000 0.260 364 N C 0.862 176.586 175.510 0.356 0.000 1.242 364 N CA -0.188 53.002 53.050 0.234 0.000 0.959 364 N CB 0.554 39.180 38.487 0.231 0.000 1.201 364 N HN 0.507 nan 8.380 nan 0.000 0.511 365 H N 0.347 119.549 119.070 0.220 0.000 2.390 365 H HA -0.135 4.416 4.556 -0.010 0.000 0.298 365 H C 2.019 177.604 175.328 0.428 0.000 1.106 365 H CA 2.070 58.287 56.048 0.282 0.000 1.297 365 H CB -0.376 29.589 29.762 0.337 0.000 1.375 365 H HN 0.605 nan 8.280 nan 0.000 0.509 366 S N -0.756 115.183 115.700 0.398 0.000 2.400 366 S HA -0.250 4.214 4.470 -0.010 0.000 0.232 366 S C 2.127 176.743 174.600 0.027 0.000 1.025 366 S CA 1.198 59.421 58.200 0.039 0.000 0.993 366 S CB -0.878 62.082 63.200 -0.399 0.000 0.808 366 S HN 0.635 nan 8.310 nan 0.000 0.478 367 W N 1.744 122.995 121.300 -0.082 0.000 2.358 367 W HA -0.101 4.553 4.660 -0.010 0.000 0.303 367 W C 1.813 178.277 176.519 -0.092 0.000 1.208 367 W CA 1.430 58.681 57.345 -0.157 0.000 1.274 367 W CB -0.518 28.654 29.460 -0.480 0.000 1.138 367 W HN 0.344 nan 8.180 nan 0.000 0.515 368 Y N -0.332 120.106 120.300 0.230 0.000 2.314 368 Y HA 0.004 4.548 4.550 -0.010 0.000 0.293 368 Y C 2.667 178.714 175.900 0.245 0.000 1.129 368 Y CA 1.364 59.564 58.100 0.167 0.000 1.201 368 Y CB -1.200 37.275 38.460 0.026 0.000 0.999 368 Y HN 0.006 nan 8.280 nan 0.000 0.541 369 G N 0.461 109.491 108.800 0.384 0.000 2.421 369 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.216 369 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.216 369 G C 1.648 176.546 174.900 -0.004 0.000 1.171 369 G CA 1.214 46.309 45.100 -0.008 0.000 0.775 369 G HN 0.395 nan 8.290 nan 0.000 0.543 370 I N 1.410 121.935 120.570 -0.074 0.000 2.286 370 I HA -0.103 4.061 4.170 -0.010 0.000 0.248 370 I C 3.049 178.963 176.117 -0.340 0.000 1.115 370 I CA 0.881 62.081 61.300 -0.167 0.000 1.392 370 I CB -0.437 37.535 38.000 -0.045 0.000 1.065 370 I HN 0.253 nan 8.210 nan 0.000 0.418 371 G N -0.099 108.390 108.800 -0.519 0.000 2.450 371 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.220 371 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.220 371 G C 1.498 176.154 174.900 -0.406 0.000 1.130 371 G CA 0.599 45.227 45.100 -0.787 0.000 0.760 371 G HN 0.419 nan 8.290 nan 0.000 0.557 372 H N -0.985 118.027 119.070 -0.096 0.000 2.518 372 H HA -0.009 4.540 4.556 -0.011 0.000 0.292 372 H C 1.879 177.106 175.328 -0.169 0.000 1.068 372 H CA 1.092 57.137 56.048 -0.005 0.000 1.275 372 H CB 0.070 29.797 29.762 -0.059 0.000 1.375 372 H HN 0.463 nan 8.280 nan 0.000 0.563 373 F N -0.437 119.329 119.950 -0.307 0.000 2.389 373 F HA -0.084 4.438 4.527 -0.009 0.000 0.275 373 F C 2.911 178.075 175.800 -1.059 0.000 1.009 373 F CA 0.696 58.302 58.000 -0.655 0.000 1.187 373 F CB -0.839 37.639 39.000 -0.871 0.000 1.139 373 F HN 0.167 nan 8.300 nan 0.000 0.613 374 C N 0.973 119.678 119.300 -0.991 0.000 2.410 374 C HA -0.103 4.351 4.460 -0.010 0.000 0.281 374 C C 2.452 177.052 174.990 -0.650 0.000 1.318 374 C CA 0.574 59.059 59.018 -0.890 0.000 1.776 374 C CB -1.556 25.911 27.740 -0.455 0.000 1.942 374 C HN 0.416 nan 8.230 nan 0.000 0.508 375 R N -0.859 119.127 120.500 -0.857 0.000 2.235 375 R HA 0.039 4.373 4.340 -0.010 0.000 0.213 375 R C 1.258 176.918 176.300 -1.066 0.000 1.059 375 R CA 1.468 56.967 56.100 -1.001 0.000 0.997 375 R CB -0.200 29.293 30.300 -1.345 0.000 0.884 375 R HN 0.746 nan 8.270 nan 0.000 0.462 376 Y N -1.571 118.564 120.300 -0.274 0.000 2.452 376 Y HA 0.240 4.785 4.550 -0.008 0.000 0.262 376 Y C 0.480 176.245 175.900 -0.225 0.000 1.089 376 Y CA -0.606 57.369 58.100 -0.208 0.000 1.262 376 Y CB 0.647 38.997 38.460 -0.185 0.000 1.236 376 Y HN -0.298 nan 8.280 nan 0.000 0.512 377 V N 2.993 122.758 119.914 -0.249 0.000 2.407 377 V HA 0.393 4.507 4.120 -0.010 0.000 0.278 377 V C -0.137 175.893 176.094 -0.107 0.000 1.037 377 V CA -0.966 61.176 62.300 -0.264 0.000 0.900 377 V CB 1.150 32.623 31.823 -0.582 0.000 0.983 377 V HN 0.140 nan 8.190 nan 0.000 0.459 378 R N 4.502 124.975 120.500 -0.044 0.000 2.643 378 R HA 0.518 4.852 4.340 -0.010 0.000 0.272 378 R C -2.695 173.629 176.300 0.041 0.000 0.995 378 R CA -1.937 54.172 56.100 0.015 0.000 1.032 378 R CB 0.686 30.991 30.300 0.008 0.000 1.126 378 R HN 0.414 nan 8.270 nan 0.000 0.505 379 P HA 0.003 nan 4.420 nan 0.000 0.266 379 P C 0.431 177.753 177.300 0.037 0.000 1.195 379 P CA 1.022 64.152 63.100 0.049 0.000 0.768 379 P CB 0.664 32.395 31.700 0.052 0.000 0.838 380 G N 1.339 110.164 108.800 0.042 0.000 2.217 380 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.246 380 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.246 380 G C 0.511 175.442 174.900 0.053 0.000 0.990 380 G CA 0.016 45.141 45.100 0.042 0.000 0.627 380 G HN 0.843 nan 8.290 nan 0.000 0.522 381 A N 0.200 123.055 122.820 0.058 0.000 2.448 381 A HA 0.690 5.004 4.320 -0.010 0.000 0.239 381 A C 0.722 178.390 177.584 0.140 0.000 1.080 381 A CA 0.628 52.715 52.037 0.082 0.000 0.779 381 A CB 0.276 19.316 19.000 0.066 0.000 1.026 381 A HN 0.570 nan 8.150 nan 0.000 0.499 382 R N 0.190 120.782 120.500 0.153 0.000 2.711 382 R HA 0.500 4.834 4.340 -0.010 0.000 0.284 382 R C -1.085 175.324 176.300 0.182 0.000 0.968 382 R CA -0.859 55.335 56.100 0.157 0.000 0.924 382 R CB 1.964 32.318 30.300 0.091 0.000 1.162 382 R HN 0.512 nan 8.270 nan 0.000 0.465 383 V N 4.436 124.430 119.914 0.134 0.000 2.715 383 V HA 0.123 4.237 4.120 -0.010 0.000 0.299 383 V C 0.621 176.688 176.094 -0.045 0.000 1.054 383 V CA 0.129 62.386 62.300 -0.071 0.000 1.077 383 V CB 0.948 32.717 31.823 -0.089 0.000 0.972 383 V HN 0.723 nan 8.190 nan 0.000 0.484 384 M N 4.492 124.034 119.600 -0.096 0.000 2.598 384 M HA 0.709 5.183 4.480 -0.010 0.000 0.317 384 M C -0.747 175.544 176.300 -0.014 0.000 1.201 384 M CA -0.839 54.447 55.300 -0.023 0.000 0.971 384 M CB 1.503 34.094 32.600 -0.015 0.000 1.657 384 M HN 0.413 nan 8.290 nan 0.000 0.470 385 L N 2.791 124.040 121.223 0.043 0.000 2.416 385 L HA 0.573 4.907 4.340 -0.010 0.000 0.272 385 L C -0.531 176.369 176.870 0.050 0.000 1.161 385 L CA 1.014 55.883 54.840 0.048 0.000 0.845 385 L CB 0.784 42.896 42.059 0.089 0.000 1.119 385 L HN 1.002 nan 8.230 nan 0.000 0.464 386 S N 2.264 117.984 115.700 0.032 0.000 2.565 386 S HA 0.888 5.351 4.470 -0.010 0.000 0.269 386 S C -0.926 173.695 174.600 0.035 0.000 1.153 386 S CA -0.256 57.972 58.200 0.046 0.000 0.835 386 S CB 1.382 64.608 63.200 0.044 0.000 1.122 386 S HN 1.101 nan 8.310 nan 0.000 0.462 387 S N 0.122 115.851 115.700 0.047 0.000 2.541 387 S HA 0.822 5.285 4.470 -0.010 0.000 0.271 387 S C -0.875 173.759 174.600 0.058 0.000 1.133 387 S CA -0.606 57.619 58.200 0.042 0.000 0.876 387 S CB 1.566 64.791 63.200 0.043 0.000 1.105 387 S HN 1.344 nan 8.310 nan 0.000 0.470 388 S N 0.668 116.394 115.700 0.043 0.000 2.503 388 S HA 0.475 4.938 4.470 -0.010 0.000 0.301 388 S C 0.436 175.070 174.600 0.055 0.000 1.087 388 S CA -0.741 57.489 58.200 0.050 0.000 1.042 388 S CB 0.636 63.821 63.200 -0.025 0.000 1.043 388 S HN 1.040 nan 8.310 nan 0.000 0.489 389 Y N 1.967 122.270 120.300 0.005 0.000 2.497 389 Y HA 0.357 4.903 4.550 -0.006 0.000 0.292 389 Y C 0.407 176.310 175.900 0.004 0.000 1.137 389 Y CA 0.576 58.678 58.100 0.003 0.000 1.285 389 Y CB 0.181 38.640 38.460 -0.001 0.000 0.991 389 Y HN 0.487 nan 8.280 nan 0.000 0.556 390 D N -0.010 120.017 120.400 -0.622 0.000 2.763 390 D HA 0.130 4.764 4.640 -0.010 0.000 0.235 390 D C -0.403 175.714 176.300 -0.306 0.000 1.334 390 D CA -0.462 53.220 54.000 -0.530 0.000 0.950 390 D CB 0.878 41.143 40.800 -0.892 0.000 1.433 390 D HN 0.013 nan 8.370 nan 0.000 0.580 391 N N 2.413 121.021 118.700 -0.153 0.000 2.430 391 N HA -0.044 4.690 4.740 -0.010 0.000 0.186 391 N C 1.653 177.124 175.510 -0.066 0.000 1.032 391 N CA 0.550 53.555 53.050 -0.076 0.000 0.893 391 N CB 0.090 38.566 38.487 -0.018 0.000 0.957 391 N HN 0.563 nan 8.380 nan 0.000 0.442 392 L N -0.447 120.708 121.223 -0.113 0.000 2.313 392 L HA 0.035 4.369 4.340 -0.010 0.000 0.214 392 L C 0.428 177.211 176.870 -0.146 0.000 1.119 392 L CA 0.372 55.150 54.840 -0.103 0.000 0.809 392 L CB -0.043 41.951 42.059 -0.108 0.000 0.933 392 L HN 0.069 nan 8.230 nan 0.000 0.449 393 L N 1.312 122.432 121.223 -0.172 0.000 2.328 393 L HA 0.164 4.498 4.340 -0.010 0.000 0.280 393 L C 0.128 176.951 176.870 -0.079 0.000 1.111 393 L CA -0.179 54.575 54.840 -0.143 0.000 0.909 393 L CB 0.375 42.335 42.059 -0.164 0.000 1.277 393 L HN 0.127 nan 8.230 nan 0.000 0.433 394 E N 3.131 123.310 120.200 -0.036 0.000 2.360 394 E HA 0.231 4.575 4.350 -0.010 0.000 0.269 394 E C -0.495 176.142 176.600 0.061 0.000 1.022 394 E CA -0.156 56.272 56.400 0.048 0.000 0.887 394 E CB 0.879 30.685 29.700 0.177 0.000 0.990 394 E HN 0.467 nan 8.360 nan 0.000 0.426 395 E N 0.605 120.828 120.200 0.038 0.000 2.390 395 E HA 0.622 4.966 4.350 -0.010 0.000 0.280 395 E C -1.694 174.913 176.600 0.013 0.000 0.992 395 E CA -0.972 55.448 56.400 0.034 0.000 0.790 395 E CB 1.794 31.510 29.700 0.028 0.000 1.248 395 E HN 0.207 nan 8.360 nan 0.000 0.447 396 V N 0.709 120.622 119.914 -0.003 0.000 2.924 396 V HA 0.892 5.006 4.120 -0.010 0.000 0.300 396 V C -0.832 175.153 176.094 -0.183 0.000 1.227 396 V CA 0.249 62.495 62.300 -0.090 0.000 0.954 396 V CB 1.861 33.665 31.823 -0.032 0.000 1.055 396 V HN 1.087 nan 8.190 nan 0.000 0.429 397 G N 4.161 112.788 108.800 -0.289 0.000 2.498 397 G HA2 0.842 4.796 3.960 -0.010 0.000 0.312 397 G HA3 0.842 4.796 3.960 -0.010 0.000 0.312 397 G C -1.700 172.917 174.900 -0.472 0.000 1.230 397 G CA -0.643 44.331 45.100 -0.210 0.000 0.968 397 G HN 0.614 nan 8.290 nan 0.000 0.481 398 F N -0.926 119.003 119.950 -0.036 0.000 2.629 398 F HA 0.622 5.143 4.527 -0.011 0.000 0.316 398 F C -0.305 175.435 175.800 -0.100 0.000 1.081 398 F CA -1.059 56.914 58.000 -0.044 0.000 0.954 398 F CB 2.734 41.711 39.000 -0.037 0.000 1.337 398 F HN 0.282 nan 8.300 nan 0.000 0.474 399 V N 2.218 122.208 119.914 0.127 0.000 2.409 399 V HA 0.318 4.431 4.120 -0.010 0.000 0.290 399 V C -0.442 175.666 176.094 0.022 0.000 1.017 399 V CA -1.038 61.259 62.300 -0.005 0.000 0.841 399 V CB 1.221 33.020 31.823 -0.039 0.000 1.003 399 V HN 0.648 nan 8.190 nan 0.000 0.426 400 N N 5.573 124.265 118.700 -0.013 0.000 2.371 400 N HA 0.183 4.916 4.740 -0.010 0.000 0.243 400 N C -1.583 173.922 175.510 -0.010 0.000 1.287 400 N CA -1.312 51.734 53.050 -0.007 0.000 0.911 400 N CB 1.030 39.503 38.487 -0.023 0.000 1.142 400 N HN 0.267 nan 8.380 nan 0.000 0.451 401 P HA -0.149 nan 4.420 nan 0.000 0.217 401 P C 0.476 177.769 177.300 -0.012 0.000 1.148 401 P CA 1.329 64.428 63.100 -0.002 0.000 0.828 401 P CB 0.111 31.812 31.700 0.002 0.000 0.783 402 D N -2.004 118.386 120.400 -0.017 0.000 2.336 402 D HA 0.060 4.694 4.640 -0.010 0.000 0.229 402 D C 1.384 177.663 176.300 -0.036 0.000 1.061 402 D CA 0.649 54.637 54.000 -0.021 0.000 0.875 402 D CB -0.849 39.942 40.800 -0.014 0.000 0.904 402 D HN 0.248 nan 8.370 nan 0.000 0.525 403 G N 0.379 109.150 108.800 -0.049 0.000 2.195 403 G HA2 -0.305 3.649 3.960 -0.010 0.000 0.246 403 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.246 403 G C 0.028 174.849 174.900 -0.131 0.000 0.984 403 G CA 0.100 45.153 45.100 -0.079 0.000 0.633 403 G HN 0.550 nan 8.290 nan 0.000 0.525 404 E N 0.892 121.021 120.200 -0.118 0.000 2.366 404 E HA 0.394 4.738 4.350 -0.010 0.000 0.266 404 E C 0.469 176.905 176.600 -0.272 0.000 1.015 404 E CA -0.405 55.893 56.400 -0.170 0.000 0.906 404 E CB 0.297 29.942 29.700 -0.091 0.000 0.979 404 E HN 0.335 nan 8.360 nan 0.000 0.443 405 R N 2.159 122.332 120.500 -0.545 0.000 2.357 405 R HA 0.372 4.706 4.340 -0.010 0.000 0.296 405 R C -0.988 174.964 176.300 -0.579 0.000 1.052 405 R CA -0.355 55.255 56.100 -0.816 0.000 0.988 405 R CB 1.507 30.667 30.300 -1.899 0.000 1.025 405 R HN 0.224 nan 8.270 nan 0.000 0.469 406 V N 4.259 124.017 119.914 -0.261 0.000 2.569 406 V HA 0.410 4.524 4.120 -0.010 0.000 0.301 406 V C -1.334 174.851 176.094 0.151 0.000 1.044 406 V CA -0.830 61.472 62.300 0.004 0.000 0.874 406 V CB 1.785 33.639 31.823 0.051 0.000 1.002 406 V HN 0.475 nan 8.190 nan 0.000 0.424 407 L N 6.092 127.459 121.223 0.240 0.000 2.381 407 L HA 0.777 5.111 4.340 -0.010 0.000 0.274 407 L C -0.731 176.184 176.870 0.075 0.000 0.988 407 L CA -0.155 54.810 54.840 0.210 0.000 0.824 407 L CB 2.007 44.275 42.059 0.348 0.000 1.263 407 L HN 0.451 nan 8.230 nan 0.000 0.410 408 V N 5.717 125.619 119.914 -0.020 0.000 2.398 408 V HA 0.632 4.745 4.120 -0.010 0.000 0.286 408 V C -0.459 175.604 176.094 -0.052 0.000 1.026 408 V CA -0.580 61.635 62.300 -0.141 0.000 0.868 408 V CB 1.705 33.233 31.823 -0.492 0.000 0.982 408 V HN 0.533 nan 8.190 nan 0.000 0.443 409 V N 5.356 125.254 119.914 -0.028 0.000 2.588 409 V HA 0.479 4.592 4.120 -0.010 0.000 0.304 409 V C -1.156 174.986 176.094 0.080 0.000 1.042 409 V CA -0.809 61.509 62.300 0.029 0.000 0.877 409 V CB 1.866 33.705 31.823 0.027 0.000 0.996 409 V HN 0.821 nan 8.190 nan 0.000 0.425 410 Y N 4.170 124.457 120.300 -0.023 0.000 2.346 410 Y HA 0.593 5.137 4.550 -0.010 0.000 0.332 410 Y C -0.304 175.638 175.900 0.069 0.000 0.985 410 Y CA -0.736 57.371 58.100 0.011 0.000 1.112 410 Y CB 1.641 40.093 38.460 -0.014 0.000 1.170 410 Y HN 0.696 nan 8.280 nan 0.000 0.447 411 N N 5.433 123.981 118.700 -0.255 0.000 2.500 411 N HA 0.146 4.880 4.740 -0.010 0.000 0.236 411 N C 0.426 175.612 175.510 -0.541 0.000 1.022 411 N CA -0.588 52.273 53.050 -0.314 0.000 0.935 411 N CB 0.599 39.047 38.487 -0.064 0.000 1.147 411 N HN 0.867 nan 8.380 nan 0.000 0.512 412 R N 1.418 121.525 120.500 -0.656 0.000 2.310 412 R HA 0.138 4.472 4.340 -0.010 0.000 0.202 412 R C -0.068 176.166 176.300 -0.110 0.000 0.933 412 R CA -0.244 55.622 56.100 -0.389 0.000 1.054 412 R CB -0.000 30.177 30.300 -0.204 0.000 0.985 412 R HN 0.311 nan 8.270 nan 0.000 0.489 413 D N 1.322 121.662 120.400 -0.099 0.000 2.361 413 D HA -0.042 4.592 4.640 -0.010 0.000 0.239 413 D C 1.226 177.532 176.300 0.010 0.000 1.200 413 D CA -0.055 53.921 54.000 -0.040 0.000 0.915 413 D CB 1.753 42.529 40.800 -0.041 0.000 1.170 413 D HN 0.008 nan 8.370 nan 0.000 0.444 414 V N -1.017 118.902 119.914 0.010 0.000 3.633 414 V HA 0.221 4.335 4.120 -0.010 0.000 0.283 414 V C 0.401 176.493 176.094 -0.003 0.000 1.305 414 V CA 0.305 62.617 62.300 0.019 0.000 1.153 414 V CB -0.705 31.118 31.823 0.000 0.000 0.950 414 V HN 0.343 nan 8.190 nan 0.000 0.432 415 Q N 0.474 120.274 119.800 0.001 0.000 2.416 415 Q HA 0.470 4.804 4.340 -0.010 0.000 0.279 415 Q C -0.582 175.423 176.000 0.008 0.000 1.101 415 Q CA -0.708 55.092 55.803 -0.005 0.000 0.830 415 Q CB 2.363 31.098 28.738 -0.006 0.000 1.402 415 Q HN 0.540 nan 8.270 nan 0.000 0.445 416 E N 1.582 121.786 120.200 0.006 0.000 2.384 416 E HA 0.034 4.378 4.350 -0.010 0.000 0.266 416 E C -0.749 175.862 176.600 0.019 0.000 1.012 416 E CA 0.032 56.441 56.400 0.015 0.000 0.901 416 E CB 0.586 30.290 29.700 0.007 0.000 0.967 416 E HN 0.247 nan 8.360 nan 0.000 0.435 417 R N 3.218 123.734 120.500 0.027 0.000 2.795 417 R HA 0.502 4.836 4.340 -0.010 0.000 0.275 417 R C -0.547 175.785 176.300 0.054 0.000 0.981 417 R CA -0.809 55.317 56.100 0.043 0.000 0.917 417 R CB 1.696 32.017 30.300 0.034 0.000 1.202 417 R HN 0.609 nan 8.270 nan 0.000 0.469 418 R N 0.094 120.644 120.500 0.083 0.000 2.778 418 R HA 0.725 5.059 4.340 -0.010 0.000 0.277 418 R C -0.549 175.821 176.300 0.118 0.000 0.977 418 R CA -0.647 55.489 56.100 0.061 0.000 0.950 418 R CB 1.789 32.097 30.300 0.015 0.000 1.165 418 R HN 0.887 nan 8.270 nan 0.000 0.474 419 C N -0.679 118.657 119.300 0.060 0.000 3.285 419 C HA 0.598 5.052 4.460 -0.010 0.000 0.325 419 C C -1.186 173.792 174.990 -0.019 0.000 1.304 419 C CA -1.200 57.865 59.018 0.078 0.000 1.319 419 C CB 1.949 29.802 27.740 0.188 0.000 1.640 419 C HN 0.854 nan 8.230 nan 0.000 0.477 420 R N 1.569 122.043 120.500 -0.044 0.000 2.388 420 R HA 0.600 4.934 4.340 -0.010 0.000 0.314 420 R C -1.084 175.190 176.300 -0.044 0.000 0.959 420 R CA -0.486 55.572 56.100 -0.070 0.000 0.851 420 R CB 2.052 32.299 30.300 -0.089 0.000 1.168 420 R HN 0.701 nan 8.270 nan 0.000 0.472 421 V N 5.101 124.972 119.914 -0.072 0.000 2.446 421 V HA 0.062 4.176 4.120 -0.010 0.000 0.276 421 V C 0.208 176.300 176.094 -0.005 0.000 1.030 421 V CA 0.024 62.298 62.300 -0.045 0.000 1.033 421 V CB 0.904 32.650 31.823 -0.129 0.000 0.993 421 V HN 0.487 nan 8.190 nan 0.000 0.477 422 L N 5.791 127.030 121.223 0.026 0.000 2.298 422 L HA 0.581 4.914 4.340 -0.010 0.000 0.284 422 L C -0.789 176.110 176.870 0.047 0.000 1.013 422 L CA -0.025 54.832 54.840 0.028 0.000 0.824 422 L CB 1.501 43.563 42.059 0.005 0.000 1.221 422 L HN 0.683 nan 8.230 nan 0.000 0.418 423 D N 4.393 124.808 120.400 0.025 0.000 2.438 423 D HA 0.539 5.173 4.640 -0.010 0.000 0.257 423 D C 0.724 177.013 176.300 -0.019 0.000 1.148 423 D CA 0.834 54.852 54.000 0.029 0.000 0.902 423 D CB 1.122 41.927 40.800 0.008 0.000 1.062 423 D HN 0.900 nan 8.370 nan 0.000 0.518 424 G N 4.592 113.392 108.800 0.000 0.000 2.565 424 G HA2 -0.319 3.634 3.960 -0.010 0.000 0.295 424 G HA3 -0.319 3.634 3.960 -0.010 0.000 0.295 424 G C 0.580 175.453 174.900 -0.045 0.000 1.165 424 G CA 0.496 45.586 45.100 -0.016 0.000 0.977 424 G HN 0.605 nan 8.290 nan 0.000 0.546 425 D N 1.216 121.581 120.400 -0.058 0.000 2.342 425 D HA 0.239 4.872 4.640 -0.010 0.000 0.221 425 D C 0.446 176.644 176.300 -0.169 0.000 1.101 425 D CA 0.434 54.361 54.000 -0.121 0.000 0.837 425 D CB 0.202 40.982 40.800 -0.035 0.000 0.938 425 D HN 0.366 nan 8.370 nan 0.000 0.508 426 K N 0.802 121.141 120.400 -0.102 0.000 2.318 426 K HA 0.481 4.795 4.320 -0.010 0.000 0.249 426 K C 0.148 176.776 176.600 0.047 0.000 0.942 426 K CA -0.524 55.732 56.287 -0.051 0.000 0.808 426 K CB 2.642 35.053 32.500 -0.147 0.000 1.189 426 K HN 0.389 nan 8.250 nan 0.000 0.428 427 E N 1.264 121.561 120.200 0.161 0.000 2.433 427 E HA 0.624 4.968 4.350 -0.010 0.000 0.278 427 E C -1.294 175.315 176.600 0.014 0.000 0.976 427 E CA -0.991 55.487 56.400 0.130 0.000 0.793 427 E CB 2.211 31.904 29.700 -0.012 0.000 1.311 427 E HN 0.444 nan 8.360 nan 0.000 0.460 428 I N 1.168 121.608 120.570 -0.218 0.000 2.586 428 I HA 0.584 4.748 4.170 -0.010 0.000 0.288 428 I C -1.436 174.523 176.117 -0.264 0.000 1.147 428 I CA -0.688 60.370 61.300 -0.404 0.000 1.047 428 I CB 1.636 39.080 38.000 -0.927 0.000 1.244 428 I HN 0.845 nan 8.210 nan 0.000 0.429 429 A N 8.323 131.031 122.820 -0.186 0.000 2.366 429 A HA 0.716 5.030 4.320 -0.010 0.000 0.272 429 A C -0.986 176.524 177.584 -0.125 0.000 1.135 429 A CA -0.208 51.751 52.037 -0.129 0.000 0.804 429 A CB 0.366 19.308 19.000 -0.096 0.000 1.064 429 A HN 0.708 nan 8.150 nan 0.000 0.499 430 L N 1.766 122.934 121.223 -0.093 0.000 2.354 430 L HA 0.609 4.942 4.340 -0.010 0.000 0.269 430 L C -0.244 176.607 176.870 -0.032 0.000 1.005 430 L CA -0.544 54.254 54.840 -0.070 0.000 0.819 430 L CB 2.610 44.629 42.059 -0.068 0.000 1.311 430 L HN 0.633 nan 8.230 nan 0.000 0.423 431 T N 3.064 117.605 114.554 -0.023 0.000 2.840 431 T HA 0.637 4.980 4.350 -0.010 0.000 0.287 431 T C -0.700 174.005 174.700 0.008 0.000 0.991 431 T CA -0.408 61.689 62.100 -0.005 0.000 0.964 431 T CB 1.374 70.235 68.868 -0.011 0.000 0.954 431 T HN 0.118 nan 8.240 nan 0.000 0.438 432 L N 6.379 127.616 121.223 0.023 0.000 2.341 432 L HA 0.559 4.893 4.340 -0.010 0.000 0.278 432 L C -2.016 174.882 176.870 0.046 0.000 1.005 432 L CA -2.034 52.830 54.840 0.040 0.000 0.818 432 L CB 1.436 43.526 42.059 0.052 0.000 1.259 432 L HN 0.352 nan 8.230 nan 0.000 0.418 433 P HA 0.252 nan 4.420 nan 0.000 0.275 433 P C -2.752 174.613 177.300 0.107 0.000 1.266 433 P CA -1.840 61.298 63.100 0.063 0.000 0.793 433 P CB -0.146 31.588 31.700 0.057 0.000 1.074 434 P HA -0.001 nan 4.420 nan 0.000 0.264 434 P C 0.350 177.839 177.300 0.315 0.000 1.193 434 P CA 1.027 64.232 63.100 0.175 0.000 0.763 434 P CB -0.210 31.568 31.700 0.130 0.000 0.810 435 S N 0.183 116.070 115.700 0.312 0.000 3.127 435 S HA -0.165 4.299 4.470 -0.010 0.000 0.281 435 S C 1.026 176.002 174.600 0.628 0.000 1.293 435 S CA 1.120 59.635 58.200 0.525 0.000 1.156 435 S CB -2.015 61.431 63.200 0.410 0.000 1.389 435 S HN 0.886 nan 8.310 nan 0.000 0.672 436 G N 0.477 109.500 108.800 0.373 0.000 2.594 436 G HA2 0.586 4.540 3.960 -0.010 0.000 0.243 436 G HA3 0.586 4.540 3.960 -0.010 0.000 0.243 436 G C -0.193 174.967 174.900 0.434 0.000 1.229 436 G CA 0.271 45.573 45.100 0.337 0.000 0.843 436 G HN 1.050 nan 8.290 nan 0.000 0.578 437 A N 0.405 123.437 122.820 0.354 0.000 2.475 437 A HA 0.846 5.160 4.320 -0.010 0.000 0.301 437 A C -0.282 177.242 177.584 -0.100 0.000 1.059 437 A CA -0.549 51.529 52.037 0.068 0.000 0.710 437 A CB 1.881 20.750 19.000 -0.219 0.000 1.288 437 A HN 0.967 nan 8.150 nan 0.000 0.408 438 S N 0.046 115.683 115.700 -0.106 0.000 2.540 438 S HA 0.749 5.213 4.470 -0.010 0.000 0.275 438 S C -0.815 173.817 174.600 0.054 0.000 1.123 438 S CA -0.452 57.777 58.200 0.049 0.000 0.907 438 S CB 2.068 65.294 63.200 0.043 0.000 1.081 438 S HN 0.742 nan 8.310 nan 0.000 0.476 439 T N 2.655 117.284 114.554 0.126 0.000 2.809 439 T HA 0.524 4.868 4.350 -0.010 0.000 0.284 439 T C -1.049 173.613 174.700 -0.063 0.000 0.992 439 T CA -0.390 61.711 62.100 0.002 0.000 0.957 439 T CB 0.953 69.767 68.868 -0.091 0.000 0.942 439 T HN 0.385 nan 8.240 nan 0.000 0.439 440 L N 5.190 126.431 121.223 0.030 0.000 2.296 440 L HA 0.684 5.018 4.340 -0.010 0.000 0.286 440 L C -1.406 175.639 176.870 0.292 0.000 1.023 440 L CA -0.519 54.388 54.840 0.112 0.000 0.812 440 L CB 0.632 42.753 42.059 0.102 0.000 1.223 440 L HN 0.582 nan 8.230 nan 0.000 0.421 441 L N 5.603 126.978 121.223 0.253 0.000 2.362 441 L HA 0.721 5.055 4.340 -0.010 0.000 0.275 441 L C -1.150 176.010 176.870 0.483 0.000 0.998 441 L CA -0.559 54.438 54.840 0.261 0.000 0.820 441 L CB 1.495 43.578 42.059 0.039 0.000 1.270 441 L HN 0.887 nan 8.230 nan 0.000 0.415 442 W N 2.110 123.458 121.300 0.079 0.000 2.989 442 W HA 0.729 5.388 4.660 -0.003 0.000 0.344 442 W C -1.946 174.594 176.519 0.036 0.000 1.233 442 W CA -1.052 56.353 57.345 0.100 0.000 1.187 442 W CB 1.211 30.813 29.460 0.238 0.000 1.443 442 W HN 0.242 nan 8.180 nan 0.000 0.573 443 R N 1.949 122.510 120.500 0.102 0.000 2.750 443 R HA 0.295 4.629 4.340 -0.010 0.000 0.281 443 R C -0.283 176.037 176.300 0.034 0.000 0.972 443 R CA -1.183 54.882 56.100 -0.059 0.000 0.912 443 R CB 2.382 32.676 30.300 -0.010 0.000 1.187 443 R HN 0.659 nan 8.270 nan 0.000 0.464 444 Q N 1.629 121.406 119.800 -0.038 0.000 2.428 444 Q HA 0.043 4.377 4.340 -0.010 0.000 0.276 444 Q C -0.738 175.270 176.000 0.012 0.000 1.059 444 Q CA 0.228 56.031 55.803 -0.000 0.000 0.923 444 Q CB 0.671 29.390 28.738 -0.032 0.000 1.283 444 Q HN 0.433 nan 8.270 nan 0.000 0.447 445 E N 0.449 120.655 120.200 0.010 0.000 2.404 445 E HA 0.369 4.713 4.350 -0.010 0.000 0.261 445 E C -0.312 176.292 176.600 0.008 0.000 1.074 445 E CA 0.695 57.103 56.400 0.013 0.000 0.917 445 E CB 0.767 30.472 29.700 0.008 0.000 0.965 445 E HN 0.799 nan 8.360 nan 0.000 0.433 446 S N 0.000 115.707 115.700 0.011 0.000 2.498 446 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 446 S CA 0.000 nan 58.200 nan 0.000 1.107 446 S CB 0.000 nan 63.200 nan 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517