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 2axv_1_D DATA FIRST_RESID 2 DATA SEQUENCE FKIGSVLKQI RQELNYHQID LYSGIMSKSV YIKVEADSRP ISVEELSKFS DATA SEQUENCE ERLGVNFFEI LNRAGMNTKS VNETGKEKLL ISKIFTNPDL FDKNFQRIEP DATA SEQUENCE KRLTSLQYFS IYLGYISIAH HYNIEVPTFN KTITSDLKHL YDKRTTFFGI DATA SEQUENCE DCEIVSNLLN VLPYEEVSSI IKPMYPIVDS FGKDYDLTIQ TVLKNALTIS DATA SEQUENCE IMNRNLKEAQ YYINQFEHLK TIKNISINGY YDLEINYLKQ IYQFLTDKNI DATA SEQUENCE DSYLNAVNII NIFKIIGKED IHRSLVEELT KISAKEKFTP PKEVTMYYEN DATA SEQUENCE YV 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.790 175.800 -0.016 0.000 0.967 2 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 2 F CB 0.000 38.998 39.000 -0.002 0.000 1.145 3 K N 1.869 122.376 120.400 0.177 0.000 3.173 3 K HA 0.389 4.709 4.320 -0.001 0.000 0.255 3 K C 0.659 177.267 176.600 0.014 0.000 1.235 3 K CA 0.238 56.579 56.287 0.090 0.000 1.250 3 K CB -0.392 32.156 32.500 0.080 0.000 1.382 3 K HN 0.414 nan 8.250 nan 0.000 0.421 4 I N 0.644 121.200 120.570 -0.024 0.000 2.353 4 I HA -0.145 4.024 4.170 -0.001 0.000 0.248 4 I C 2.412 178.491 176.117 -0.062 0.000 1.119 4 I CA 1.188 62.457 61.300 -0.051 0.000 1.417 4 I CB -0.318 37.636 38.000 -0.075 0.000 1.078 4 I HN 0.666 nan 8.210 nan 0.000 0.421 5 G N 0.913 109.667 108.800 -0.077 0.000 2.446 5 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 5 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 5 G C 1.752 176.592 174.900 -0.100 0.000 1.168 5 G CA 1.173 46.199 45.100 -0.122 0.000 0.771 5 G HN 0.478 nan 8.290 nan 0.000 0.551 6 S N 0.478 116.144 115.700 -0.056 0.000 2.399 6 S HA -0.104 4.366 4.470 -0.001 0.000 0.231 6 S C 2.316 176.899 174.600 -0.028 0.000 1.022 6 S CA 1.258 59.436 58.200 -0.036 0.000 0.983 6 S CB -0.353 62.839 63.200 -0.013 0.000 0.803 6 S HN 0.185 nan 8.310 nan 0.000 0.480 7 V N 2.214 122.111 119.914 -0.028 0.000 2.427 7 V HA -0.084 4.036 4.120 -0.001 0.000 0.248 7 V C 2.325 178.406 176.094 -0.021 0.000 1.051 7 V CA 1.288 63.577 62.300 -0.019 0.000 1.048 7 V CB -0.952 30.858 31.823 -0.021 0.000 0.666 7 V HN 0.386 nan 8.190 nan 0.000 0.456 8 L N -0.115 121.082 121.223 -0.044 0.000 2.017 8 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 8 L C 2.623 179.479 176.870 -0.024 0.000 1.073 8 L CA 1.978 56.790 54.840 -0.047 0.000 0.745 8 L CB -0.615 41.374 42.059 -0.117 0.000 0.894 8 L HN 0.282 nan 8.230 nan 0.000 0.432 9 K N -0.181 120.197 120.400 -0.037 0.000 2.009 9 K HA -0.279 4.041 4.320 -0.001 0.000 0.210 9 K C 2.251 178.861 176.600 0.017 0.000 1.049 9 K CA 1.762 58.047 56.287 -0.004 0.000 0.929 9 K CB -0.148 32.338 32.500 -0.022 0.000 0.714 9 K HN 0.253 nan 8.250 nan 0.000 0.440 10 Q N 0.556 120.360 119.800 0.007 0.000 2.077 10 Q HA -0.203 4.136 4.340 -0.001 0.000 0.206 10 Q C 2.095 178.109 176.000 0.025 0.000 0.989 10 Q CA 1.990 57.801 55.803 0.013 0.000 0.853 10 Q CB -0.124 28.619 28.738 0.008 0.000 0.907 10 Q HN 0.422 nan 8.270 nan 0.000 0.418 11 I N -0.060 120.528 120.570 0.031 0.000 2.252 11 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 11 I C 2.771 178.943 176.117 0.092 0.000 1.102 11 I CA 0.886 62.217 61.300 0.053 0.000 1.385 11 I CB -0.332 37.698 38.000 0.050 0.000 1.064 11 I HN 0.208 nan 8.210 nan 0.000 0.414 12 R N 0.760 121.316 120.500 0.093 0.000 2.082 12 R HA -0.250 4.090 4.340 -0.001 0.000 0.234 12 R C 2.360 178.728 176.300 0.113 0.000 1.136 12 R CA 2.031 58.220 56.100 0.149 0.000 0.935 12 R CB -0.216 30.149 30.300 0.108 0.000 0.842 12 R HN 0.346 nan 8.270 nan 0.000 0.430 13 Q N -0.294 119.537 119.800 0.053 0.000 2.124 13 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 13 Q C 1.888 177.879 176.000 -0.015 0.000 0.977 13 Q CA 1.766 57.575 55.803 0.010 0.000 0.850 13 Q CB -0.028 28.719 28.738 0.015 0.000 0.901 13 Q HN 0.238 nan 8.270 nan 0.000 0.429 14 E N 0.069 120.271 120.200 0.004 0.000 2.118 14 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 14 E C 0.906 177.479 176.600 -0.046 0.000 0.992 14 E CA 1.073 57.467 56.400 -0.011 0.000 0.804 14 E CB 0.024 29.730 29.700 0.010 0.000 0.741 14 E HN 0.190 nan 8.360 nan 0.000 0.458 15 L N 1.109 122.301 121.223 -0.052 0.000 2.592 15 L HA 0.175 4.515 4.340 -0.001 0.000 0.227 15 L C -0.058 176.574 176.870 -0.396 0.000 1.127 15 L CA 0.396 55.130 54.840 -0.178 0.000 0.884 15 L CB -0.865 41.162 42.059 -0.054 0.000 1.065 15 L HN 0.144 nan 8.230 nan 0.000 0.457 16 N N -0.358 118.184 118.700 -0.263 0.000 2.727 16 N HA -0.267 4.473 4.740 -0.001 0.000 0.251 16 N C -0.521 174.709 175.510 -0.467 0.000 1.040 16 N CA 0.679 53.541 53.050 -0.312 0.000 0.712 16 N CB -1.560 36.772 38.487 -0.259 0.000 0.912 16 N HN 0.336 nan 8.380 nan 0.000 0.545 17 Y N -0.294 119.870 120.300 -0.228 0.000 2.403 17 Y HA 0.390 4.939 4.550 -0.001 0.000 0.323 17 Y C 1.356 177.053 175.900 -0.339 0.000 1.226 17 Y CA -0.564 57.385 58.100 -0.252 0.000 1.235 17 Y CB 0.968 39.356 38.460 -0.119 0.000 1.248 17 Y HN 0.133 nan 8.280 nan 0.000 0.489 18 H N -0.432 118.713 119.070 0.125 0.000 2.567 18 H HA 0.184 4.740 4.556 -0.001 0.000 0.345 18 H C 0.528 175.833 175.328 -0.038 0.000 1.169 18 H CA -0.752 55.319 56.048 0.038 0.000 1.227 18 H CB 1.284 31.047 29.762 0.002 0.000 1.607 18 H HN 0.646 nan 8.280 nan 0.000 0.534 19 Q N 0.799 120.671 119.800 0.120 0.000 2.133 19 Q HA -0.199 4.141 4.340 -0.001 0.000 0.208 19 Q C 1.645 177.368 176.000 -0.460 0.000 0.991 19 Q CA 1.941 57.736 55.803 -0.014 0.000 0.867 19 Q CB -0.293 28.604 28.738 0.266 0.000 0.911 19 Q HN 0.576 nan 8.270 nan 0.000 0.417 20 I N 1.563 121.820 120.570 -0.521 0.000 2.361 20 I HA -0.246 3.924 4.170 -0.001 0.000 0.251 20 I C 1.744 177.429 176.117 -0.722 0.000 1.133 20 I CA 1.334 61.979 61.300 -1.092 0.000 1.413 20 I CB -0.509 37.197 38.000 -0.489 0.000 1.073 20 I HN 0.062 nan 8.210 nan 0.000 0.424 21 D N 0.572 120.762 120.400 -0.349 0.000 2.178 21 D HA -0.116 4.524 4.640 -0.001 0.000 0.201 21 D C 2.193 178.310 176.300 -0.304 0.000 0.980 21 D CA 1.133 54.995 54.000 -0.230 0.000 0.842 21 D CB 0.079 40.843 40.800 -0.061 0.000 0.948 21 D HN 0.254 nan 8.370 nan 0.000 0.472 22 L N 0.144 121.126 121.223 -0.401 0.000 2.121 22 L HA -0.092 4.247 4.340 -0.001 0.000 0.200 22 L C 2.578 179.335 176.870 -0.189 0.000 1.077 22 L CA 1.125 55.774 54.840 -0.317 0.000 0.766 22 L CB -1.327 40.458 42.059 -0.457 0.000 0.931 22 L HN 0.194 nan 8.230 nan 0.000 0.452 23 Y N 0.194 120.213 120.300 -0.467 0.000 2.457 23 Y HA 0.088 4.637 4.550 -0.001 0.000 0.292 23 Y C 1.577 177.455 175.900 -0.036 0.000 1.125 23 Y CA -0.191 57.776 58.100 -0.223 0.000 1.254 23 Y CB -0.847 37.348 38.460 -0.441 0.000 1.012 23 Y HN 0.148 nan 8.280 nan 0.000 0.555 24 S N 1.047 116.625 115.700 -0.203 0.000 2.509 24 S HA 0.375 4.845 4.470 -0.001 0.000 0.287 24 S C 1.134 175.758 174.600 0.042 0.000 1.248 24 S CA 0.034 58.211 58.200 -0.038 0.000 1.089 24 S CB 0.304 63.387 63.200 -0.195 0.000 0.900 24 S HN 1.265 nan 8.310 nan 0.000 0.496 25 G N 2.669 111.525 108.800 0.094 0.000 2.136 25 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.242 25 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.242 25 G C 0.330 175.266 174.900 0.061 0.000 0.989 25 G CA 0.330 45.464 45.100 0.057 0.000 0.682 25 G HN 0.710 nan 8.290 nan 0.000 0.522 26 I N -1.369 119.272 120.570 0.118 0.000 4.193 26 I HA 0.356 4.525 4.170 -0.001 0.000 0.287 26 I C 1.097 177.303 176.117 0.150 0.000 1.175 26 I CA 1.508 62.873 61.300 0.109 0.000 1.320 26 I CB -0.413 37.678 38.000 0.152 0.000 1.523 26 I HN 0.441 nan 8.210 nan 0.000 0.450 27 M N 0.088 119.821 119.600 0.222 0.000 2.773 27 M HA 0.436 4.916 4.480 -0.001 0.000 0.270 27 M C -0.235 176.109 176.300 0.074 0.000 1.238 27 M CA -0.715 54.681 55.300 0.160 0.000 0.832 27 M CB 2.198 34.931 32.600 0.222 0.000 1.672 27 M HN -0.023 nan 8.290 nan 0.000 0.480 28 S N 0.369 116.053 115.700 -0.026 0.000 2.579 28 S HA 0.195 4.665 4.470 -0.001 0.000 0.275 28 S C 0.767 175.097 174.600 -0.450 0.000 1.345 28 S CA 0.020 58.122 58.200 -0.164 0.000 1.031 28 S CB 1.299 64.442 63.200 -0.094 0.000 0.892 28 S HN 0.955 nan 8.310 nan 0.000 0.529 29 K N 1.498 121.438 120.400 -0.767 0.000 2.044 29 K HA -0.185 4.134 4.320 -0.001 0.000 0.210 29 K C 2.240 178.633 176.600 -0.345 0.000 1.049 29 K CA 2.081 57.782 56.287 -0.977 0.000 0.927 29 K CB -0.691 31.483 32.500 -0.543 0.000 0.713 29 K HN 0.848 nan 8.250 nan 0.000 0.443 30 S N 0.031 115.617 115.700 -0.190 0.000 2.368 30 S HA -0.106 4.364 4.470 -0.001 0.000 0.224 30 S C 2.103 176.670 174.600 -0.056 0.000 1.029 30 S CA 1.249 59.398 58.200 -0.085 0.000 0.988 30 S CB -0.631 62.533 63.200 -0.060 0.000 0.838 30 S HN 0.128 nan 8.310 nan 0.000 0.462 31 V N 1.204 121.086 119.914 -0.055 0.000 2.233 31 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 31 V C 2.239 178.340 176.094 0.011 0.000 1.050 31 V CA 2.279 64.572 62.300 -0.011 0.000 1.010 31 V CB -1.038 30.794 31.823 0.015 0.000 0.637 31 V HN 0.598 nan 8.190 nan 0.000 0.444 32 Y N 0.564 120.802 120.300 -0.104 0.000 2.193 32 Y HA -0.276 4.274 4.550 -0.001 0.000 0.285 32 Y C 2.264 178.122 175.900 -0.070 0.000 1.166 32 Y CA 1.985 60.042 58.100 -0.071 0.000 1.181 32 Y CB -0.216 38.199 38.460 -0.075 0.000 0.976 32 Y HN 0.236 nan 8.280 nan 0.000 0.520 33 I N -0.152 120.411 120.570 -0.011 0.000 2.286 33 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 33 I C 2.071 178.122 176.117 -0.110 0.000 1.115 33 I CA 1.615 62.884 61.300 -0.052 0.000 1.392 33 I CB -0.478 37.522 38.000 -0.000 0.000 1.065 33 I HN 0.163 nan 8.210 nan 0.000 0.418 34 K N 0.735 121.081 120.400 -0.090 0.000 2.057 34 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 34 K C 2.089 178.620 176.600 -0.115 0.000 1.050 34 K CA 0.981 57.221 56.287 -0.079 0.000 0.935 34 K CB -0.280 32.192 32.500 -0.047 0.000 0.715 34 K HN 0.080 nan 8.250 nan 0.000 0.439 35 V N 1.655 121.470 119.914 -0.165 0.000 2.252 35 V HA -0.297 3.823 4.120 -0.001 0.000 0.249 35 V C 2.234 178.170 176.094 -0.264 0.000 1.056 35 V CA 2.073 64.250 62.300 -0.204 0.000 1.022 35 V CB -0.391 31.282 31.823 -0.251 0.000 0.641 35 V HN 0.374 nan 8.190 nan 0.000 0.445 36 E N -0.236 119.718 120.200 -0.409 0.000 2.204 36 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 36 E C 2.033 178.531 176.600 -0.171 0.000 0.989 36 E CA 0.955 57.146 56.400 -0.348 0.000 0.824 36 E CB -0.195 29.245 29.700 -0.433 0.000 0.756 36 E HN 0.604 nan 8.360 nan 0.000 0.477 37 A N 0.587 123.328 122.820 -0.132 0.000 2.206 37 A HA -0.049 4.271 4.320 -0.001 0.000 0.211 37 A C 0.215 177.770 177.584 -0.048 0.000 1.158 37 A CA 0.950 52.945 52.037 -0.070 0.000 0.761 37 A CB -0.076 18.892 19.000 -0.053 0.000 0.801 37 A HN 0.381 nan 8.150 nan 0.000 0.473 38 D N -1.777 118.585 120.400 -0.063 0.000 3.012 38 D HA -0.134 4.506 4.640 -0.001 0.000 0.222 38 D C 1.048 177.340 176.300 -0.014 0.000 1.167 38 D CA 1.268 55.248 54.000 -0.033 0.000 0.854 38 D CB -1.624 39.181 40.800 0.009 0.000 1.107 38 D HN 0.377 nan 8.370 nan 0.000 0.421 39 S N -1.154 114.529 115.700 -0.029 0.000 2.470 39 S HA 0.034 4.503 4.470 -0.001 0.000 0.222 39 S C 1.035 175.622 174.600 -0.021 0.000 1.024 39 S CA -0.028 58.163 58.200 -0.015 0.000 0.931 39 S CB 0.642 63.831 63.200 -0.018 0.000 0.791 39 S HN 0.349 nan 8.310 nan 0.000 0.513 40 R N 2.196 122.673 120.500 -0.038 0.000 2.589 40 R HA 0.383 4.723 4.340 -0.001 0.000 0.293 40 R C -2.978 173.291 176.300 -0.051 0.000 0.963 40 R CA -1.950 54.129 56.100 -0.036 0.000 0.905 40 R CB 1.097 31.379 30.300 -0.030 0.000 1.144 40 R HN 0.038 nan 8.270 nan 0.000 0.459 41 P HA 0.203 nan 4.420 nan 0.000 0.276 41 P C -0.860 176.413 177.300 -0.046 0.000 1.252 41 P CA -0.385 62.666 63.100 -0.082 0.000 0.802 41 P CB 1.095 32.740 31.700 -0.091 0.000 1.035 42 I N 0.358 120.900 120.570 -0.047 0.000 2.465 42 I HA 0.281 4.451 4.170 -0.001 0.000 0.291 42 I C 0.092 176.208 176.117 -0.002 0.000 1.014 42 I CA -0.685 60.618 61.300 0.006 0.000 1.093 42 I CB 1.832 39.858 38.000 0.043 0.000 1.267 42 I HN 0.423 nan 8.210 nan 0.000 0.431 43 S N 5.366 121.070 115.700 0.007 0.000 2.576 43 S HA 0.158 4.628 4.470 -0.001 0.000 0.276 43 S C 1.221 175.830 174.600 0.015 0.000 1.339 43 S CA -0.545 57.652 58.200 -0.003 0.000 1.039 43 S CB 1.716 64.906 63.200 -0.017 0.000 0.902 43 S HN 0.588 nan 8.310 nan 0.000 0.516 44 V N 2.760 122.695 119.914 0.035 0.000 2.317 44 V HA -0.221 3.899 4.120 -0.001 0.000 0.251 44 V C 2.742 178.876 176.094 0.066 0.000 1.065 44 V CA 2.606 64.970 62.300 0.107 0.000 1.049 44 V CB -1.212 30.651 31.823 0.066 0.000 0.651 44 V HN 1.047 nan 8.190 nan 0.000 0.450 45 E N -0.413 119.773 120.200 -0.024 0.000 2.072 45 E HA -0.223 4.126 4.350 -0.001 0.000 0.191 45 E C 2.224 178.741 176.600 -0.138 0.000 0.985 45 E CA 1.321 57.674 56.400 -0.078 0.000 0.801 45 E CB -0.035 29.614 29.700 -0.084 0.000 0.750 45 E HN 0.715 nan 8.360 nan 0.000 0.452 46 E N 0.211 120.308 120.200 -0.171 0.000 2.051 46 E HA -0.210 4.140 4.350 -0.001 0.000 0.192 46 E C 2.129 178.394 176.600 -0.559 0.000 0.991 46 E CA 1.012 57.159 56.400 -0.421 0.000 0.799 46 E CB -0.128 29.414 29.700 -0.262 0.000 0.748 46 E HN 0.183 nan 8.360 nan 0.000 0.449 47 L N 0.870 122.024 121.223 -0.116 0.000 2.079 47 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 47 L C 2.339 179.293 176.870 0.139 0.000 1.081 47 L CA 1.912 56.803 54.840 0.084 0.000 0.752 47 L CB -0.658 41.442 42.059 0.067 0.000 0.896 47 L HN 0.015 nan 8.230 nan 0.000 0.433 48 S N -0.826 115.002 115.700 0.213 0.000 2.356 48 S HA -0.227 4.243 4.470 -0.001 0.000 0.223 48 S C 2.096 176.708 174.600 0.020 0.000 1.032 48 S CA 1.531 59.854 58.200 0.206 0.000 1.005 48 S CB -0.238 62.927 63.200 -0.058 0.000 0.867 48 S HN 0.561 nan 8.310 nan 0.000 0.449 49 K N -0.197 120.115 120.400 -0.147 0.000 2.009 49 K HA -0.092 4.228 4.320 -0.001 0.000 0.210 49 K C 1.832 178.388 176.600 -0.074 0.000 1.049 49 K CA 1.736 57.914 56.287 -0.181 0.000 0.929 49 K CB -0.466 31.851 32.500 -0.306 0.000 0.714 49 K HN 0.400 nan 8.250 nan 0.000 0.440 50 F N 1.260 121.232 119.950 0.035 0.000 2.126 50 F HA -0.208 4.319 4.527 -0.001 0.000 0.299 50 F C 2.851 178.646 175.800 -0.008 0.000 1.096 50 F CA 1.039 59.049 58.000 0.016 0.000 1.255 50 F CB -1.296 37.742 39.000 0.062 0.000 0.997 50 F HN 0.032 nan 8.300 nan 0.000 0.479 51 S N -0.380 115.443 115.700 0.204 0.000 2.365 51 S HA -0.288 4.181 4.470 -0.001 0.000 0.225 51 S C 2.179 176.827 174.600 0.080 0.000 1.039 51 S CA 1.749 60.025 58.200 0.127 0.000 1.033 51 S CB -0.449 62.851 63.200 0.167 0.000 0.887 51 S HN 0.533 nan 8.310 nan 0.000 0.447 52 E N -0.033 120.203 120.200 0.059 0.000 2.085 52 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 52 E C 2.336 178.936 176.600 -0.001 0.000 0.994 52 E CA 1.031 57.445 56.400 0.023 0.000 0.801 52 E CB -0.001 29.699 29.700 -0.000 0.000 0.743 52 E HN 0.354 nan 8.360 nan 0.000 0.453 53 R N 0.037 120.526 120.500 -0.018 0.000 2.075 53 R HA -0.084 4.256 4.340 -0.001 0.000 0.232 53 R C 2.541 178.695 176.300 -0.244 0.000 1.126 53 R CA 0.784 56.811 56.100 -0.122 0.000 0.963 53 R CB -0.745 29.481 30.300 -0.124 0.000 0.858 53 R HN 0.298 nan 8.270 nan 0.000 0.435 54 L N -0.551 120.578 121.223 -0.157 0.000 2.093 54 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 54 L C 1.606 178.520 176.870 0.073 0.000 1.085 54 L CA 1.383 56.169 54.840 -0.091 0.000 0.755 54 L CB -0.386 41.679 42.059 0.011 0.000 0.904 54 L HN 0.480 nan 8.230 nan 0.000 0.435 55 G N -0.254 108.576 108.800 0.049 0.000 2.175 55 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 55 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 55 G C 0.251 175.194 174.900 0.071 0.000 0.982 55 G CA 0.097 45.239 45.100 0.070 0.000 0.641 55 G HN 0.316 nan 8.290 nan 0.000 0.527 56 V N -0.954 119.003 119.914 0.071 0.000 2.834 56 V HA 0.810 4.929 4.120 -0.001 0.000 0.313 56 V C 0.258 176.397 176.094 0.074 0.000 1.060 56 V CA -0.934 61.407 62.300 0.069 0.000 0.989 56 V CB 1.329 33.190 31.823 0.062 0.000 1.041 56 V HN 0.248 nan 8.190 nan 0.000 0.459 57 N N 2.667 121.419 118.700 0.086 0.000 2.513 57 N HA 0.254 4.993 4.740 -0.001 0.000 0.268 57 N C 0.197 175.775 175.510 0.113 0.000 1.180 57 N CA 0.062 53.182 53.050 0.118 0.000 0.948 57 N CB 0.660 39.238 38.487 0.152 0.000 1.083 57 N HN 0.810 nan 8.380 nan 0.000 0.455 58 F N 1.733 121.638 119.950 -0.074 0.000 2.063 58 F HA -0.283 4.243 4.527 -0.001 0.000 0.298 58 F C 1.288 176.988 175.800 -0.166 0.000 1.109 58 F CA 1.748 59.634 58.000 -0.190 0.000 1.212 58 F CB -0.114 38.644 39.000 -0.403 0.000 0.973 58 F HN 0.488 nan 8.300 nan 0.000 0.480 59 F N 0.517 120.629 119.950 0.270 0.000 2.186 59 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 59 F C 2.509 178.330 175.800 0.035 0.000 1.090 59 F CA 1.523 59.617 58.000 0.157 0.000 1.307 59 F CB -1.087 38.022 39.000 0.180 0.000 1.019 59 F HN 0.090 nan 8.300 nan 0.000 0.489 60 E N 0.863 121.187 120.200 0.207 0.000 2.085 60 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 60 E C 2.251 178.877 176.600 0.042 0.000 0.994 60 E CA 1.575 58.044 56.400 0.114 0.000 0.801 60 E CB -0.240 29.517 29.700 0.094 0.000 0.743 60 E HN 0.402 nan 8.360 nan 0.000 0.453 61 I N 0.383 120.940 120.570 -0.022 0.000 2.142 61 I HA -0.272 3.897 4.170 -0.001 0.000 0.240 61 I C 2.308 178.366 176.117 -0.099 0.000 1.078 61 I CA 0.522 61.776 61.300 -0.076 0.000 1.343 61 I CB -0.253 37.665 38.000 -0.137 0.000 1.046 61 I HN 0.224 nan 8.210 nan 0.000 0.405 62 L N 0.883 122.004 121.223 -0.170 0.000 2.081 62 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 62 L C 2.100 178.969 176.870 -0.001 0.000 1.080 62 L CA 1.845 56.617 54.840 -0.113 0.000 0.754 62 L CB -1.273 40.726 42.059 -0.101 0.000 0.893 62 L HN 0.267 nan 8.230 nan 0.000 0.433 63 N N -0.787 117.937 118.700 0.040 0.000 2.216 63 N HA -0.075 4.664 4.740 -0.001 0.000 0.183 63 N C 1.879 177.410 175.510 0.035 0.000 1.017 63 N CA 0.817 53.899 53.050 0.054 0.000 0.861 63 N CB -0.073 38.458 38.487 0.074 0.000 0.986 63 N HN 0.267 nan 8.380 nan 0.000 0.428 64 R N 0.118 120.631 120.500 0.022 0.000 2.148 64 R HA 0.113 4.453 4.340 -0.001 0.000 0.227 64 R C 1.522 177.830 176.300 0.013 0.000 1.103 64 R CA 0.996 57.106 56.100 0.017 0.000 0.983 64 R CB -0.108 30.199 30.300 0.012 0.000 0.874 64 R HN 0.120 nan 8.270 nan 0.000 0.451 65 A N 0.068 122.891 122.820 0.005 0.000 2.235 65 A HA 0.195 4.515 4.320 -0.001 0.000 0.208 65 A C 1.241 178.849 177.584 0.041 0.000 1.172 65 A CA 0.867 52.911 52.037 0.012 0.000 0.786 65 A CB -0.044 18.948 19.000 -0.014 0.000 0.804 65 A HN 0.451 nan 8.150 nan 0.000 0.479 66 G N -2.002 106.823 108.800 0.041 0.000 2.154 66 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.186 66 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.186 66 G C 0.676 175.612 174.900 0.059 0.000 1.000 66 G CA 0.265 45.396 45.100 0.052 0.000 0.664 66 G HN 0.257 nan 8.290 nan 0.000 0.513 67 M N 0.835 120.470 119.600 0.058 0.000 2.510 67 M HA 0.024 4.504 4.480 -0.001 0.000 0.256 67 M C 2.484 178.819 176.300 0.058 0.000 1.132 67 M CA 1.149 56.488 55.300 0.065 0.000 1.105 67 M CB -0.316 32.329 32.600 0.075 0.000 1.375 67 M HN 0.469 nan 8.290 nan 0.000 0.477 68 N N 1.104 119.835 118.700 0.051 0.000 2.094 68 N HA -0.113 4.626 4.740 -0.001 0.000 0.191 68 N C 0.663 176.192 175.510 0.032 0.000 1.023 68 N CA 1.674 54.748 53.050 0.041 0.000 0.857 68 N CB -1.656 36.853 38.487 0.037 0.000 1.013 68 N HN 0.323 nan 8.380 nan 0.000 0.426 69 T N -1.052 113.520 114.554 0.031 0.000 2.817 69 T HA 0.137 4.487 4.350 -0.001 0.000 0.295 69 T C 0.312 175.028 174.700 0.027 0.000 0.958 69 T CA -0.599 61.516 62.100 0.025 0.000 1.157 69 T CB 0.687 69.569 68.868 0.023 0.000 0.898 69 T HN 0.112 nan 8.240 nan 0.000 0.536 70 K N 2.890 123.302 120.400 0.020 0.000 3.216 70 K HA 0.137 4.457 4.320 -0.001 0.000 0.277 70 K C 1.011 177.619 176.600 0.014 0.000 1.246 70 K CA -0.084 56.213 56.287 0.018 0.000 1.227 70 K CB -0.156 32.349 32.500 0.009 0.000 1.487 70 K HN 0.871 nan 8.250 nan 0.000 0.341 71 S N -2.282 113.431 115.700 0.020 0.000 2.658 71 S HA -0.085 4.384 4.470 -0.001 0.000 0.277 71 S C 1.575 176.186 174.600 0.019 0.000 1.078 71 S CA 0.087 58.296 58.200 0.016 0.000 1.124 71 S CB -0.363 62.844 63.200 0.011 0.000 1.016 71 S HN 0.148 nan 8.310 nan 0.000 0.543 72 V N 2.343 122.276 119.914 0.031 0.000 3.383 72 V HA 0.197 4.317 4.120 -0.001 0.000 0.272 72 V C 0.211 176.330 176.094 0.042 0.000 1.181 72 V CA 1.041 63.360 62.300 0.032 0.000 1.171 72 V CB -2.248 29.620 31.823 0.074 0.000 0.800 72 V HN 0.796 nan 8.190 nan 0.000 0.515 73 N N -2.298 116.429 118.700 0.046 0.000 2.629 73 N HA 0.304 5.043 4.740 -0.001 0.000 0.279 73 N C 0.669 176.206 175.510 0.045 0.000 1.344 73 N CA -0.541 52.541 53.050 0.053 0.000 0.789 73 N CB 1.231 39.760 38.487 0.069 0.000 1.508 73 N HN -0.014 nan 8.380 nan 0.000 0.516 74 E N -0.491 119.747 120.200 0.063 0.000 2.051 74 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 74 E C 0.940 177.580 176.600 0.066 0.000 0.991 74 E CA 1.935 58.382 56.400 0.079 0.000 0.799 74 E CB -0.219 29.553 29.700 0.120 0.000 0.748 74 E HN 0.742 nan 8.360 nan 0.000 0.449 75 T N -0.173 114.404 114.554 0.038 0.000 2.788 75 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 75 T C 1.761 176.409 174.700 -0.088 0.000 1.044 75 T CA 1.064 63.091 62.100 -0.121 0.000 1.139 75 T CB -0.582 68.174 68.868 -0.186 0.000 0.867 75 T HN 0.333 nan 8.240 nan 0.000 0.454 76 G N 2.060 110.844 108.800 -0.027 0.000 2.491 76 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 76 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 76 G C 1.572 176.467 174.900 -0.010 0.000 1.180 76 G CA 1.014 46.106 45.100 -0.013 0.000 0.774 76 G HN 0.444 nan 8.290 nan 0.000 0.562 77 K N 0.215 120.618 120.400 0.006 0.000 2.020 77 K HA -0.107 4.213 4.320 -0.001 0.000 0.212 77 K C 2.432 179.043 176.600 0.019 0.000 1.050 77 K CA 1.404 57.701 56.287 0.016 0.000 0.929 77 K CB -0.156 32.361 32.500 0.028 0.000 0.714 77 K HN 0.195 nan 8.250 nan 0.000 0.443 78 E N 0.822 121.035 120.200 0.021 0.000 2.209 78 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 78 E C 1.866 178.472 176.600 0.009 0.000 0.993 78 E CA 1.078 57.502 56.400 0.040 0.000 0.819 78 E CB 0.035 29.759 29.700 0.040 0.000 0.745 78 E HN 0.285 nan 8.360 nan 0.000 0.477 79 K N 0.541 120.921 120.400 -0.034 0.000 2.076 79 K HA -0.009 4.310 4.320 -0.001 0.000 0.204 79 K C 2.325 178.898 176.600 -0.045 0.000 1.051 79 K CA 0.353 56.609 56.287 -0.051 0.000 0.949 79 K CB 0.042 32.509 32.500 -0.054 0.000 0.726 79 K HN 0.024 nan 8.250 nan 0.000 0.443 80 L N 0.919 122.127 121.223 -0.024 0.000 2.042 80 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 80 L C 2.312 179.176 176.870 -0.009 0.000 1.076 80 L CA 0.468 55.299 54.840 -0.016 0.000 0.749 80 L CB -0.522 41.535 42.059 -0.002 0.000 0.893 80 L HN 0.194 nan 8.230 nan 0.000 0.432 81 L N 0.067 121.294 121.223 0.005 0.000 2.151 81 L HA -0.297 4.043 4.340 -0.001 0.000 0.215 81 L C 2.433 179.296 176.870 -0.012 0.000 1.084 81 L CA 1.747 56.602 54.840 0.024 0.000 0.764 81 L CB -0.529 41.570 42.059 0.067 0.000 0.891 81 L HN 0.157 nan 8.230 nan 0.000 0.435 82 I N -1.057 119.461 120.570 -0.086 0.000 2.142 82 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 82 I C 2.577 178.662 176.117 -0.053 0.000 1.078 82 I CA 1.745 62.935 61.300 -0.183 0.000 1.343 82 I CB -1.639 36.204 38.000 -0.260 0.000 1.046 82 I HN 0.425 nan 8.210 nan 0.000 0.405 83 S N 0.918 116.602 115.700 -0.027 0.000 2.399 83 S HA -0.183 4.287 4.470 -0.001 0.000 0.231 83 S C 1.922 176.603 174.600 0.136 0.000 1.022 83 S CA 0.849 59.072 58.200 0.040 0.000 0.983 83 S CB -0.438 62.756 63.200 -0.011 0.000 0.803 83 S HN 0.398 nan 8.310 nan 0.000 0.480 84 K N 1.313 121.763 120.400 0.085 0.000 1.978 84 K HA 0.020 4.339 4.320 -0.001 0.000 0.214 84 K C 2.037 178.713 176.600 0.127 0.000 1.049 84 K CA 1.923 58.266 56.287 0.093 0.000 0.939 84 K CB -0.544 31.995 32.500 0.065 0.000 0.721 84 K HN 0.354 nan 8.250 nan 0.000 0.441 85 I N 0.560 121.204 120.570 0.123 0.000 2.567 85 I HA -0.248 3.921 4.170 -0.001 0.000 0.257 85 I C 2.091 178.351 176.117 0.239 0.000 1.184 85 I CA 0.710 62.109 61.300 0.164 0.000 1.451 85 I CB -0.181 37.906 38.000 0.145 0.000 1.089 85 I HN 0.140 nan 8.210 nan 0.000 0.441 86 F N 2.041 122.051 119.950 0.101 0.000 2.060 86 F HA -0.239 4.288 4.527 -0.001 0.000 0.295 86 F C 2.730 178.678 175.800 0.247 0.000 1.120 86 F CA 2.121 60.225 58.000 0.173 0.000 1.205 86 F CB -0.716 38.317 39.000 0.054 0.000 0.986 86 F HN 0.077 nan 8.300 nan 0.000 0.470 87 T N -1.035 113.583 114.554 0.106 0.000 3.007 87 T HA -0.090 4.260 4.350 -0.001 0.000 0.270 87 T C 0.229 174.888 174.700 -0.069 0.000 1.107 87 T CA 0.891 62.975 62.100 -0.027 0.000 1.118 87 T CB -1.154 67.784 68.868 0.117 0.000 0.889 87 T HN 0.519 nan 8.240 nan 0.000 0.506 88 N N 0.225 118.916 118.700 -0.014 0.000 2.750 88 N HA 0.340 5.080 4.740 -0.001 0.000 0.253 88 N C -2.573 172.944 175.510 0.012 0.000 1.408 88 N CA -1.927 51.103 53.050 -0.034 0.000 0.780 88 N CB 1.441 39.928 38.487 0.001 0.000 1.191 88 N HN -0.044 nan 8.380 nan 0.000 0.511 89 P HA -0.236 nan 4.420 nan 0.000 0.219 89 P C 0.700 178.055 177.300 0.091 0.000 1.144 89 P CA 1.064 64.207 63.100 0.071 0.000 0.806 89 P CB 0.378 32.001 31.700 -0.128 0.000 0.771 90 D N 0.107 120.516 120.400 0.014 0.000 2.191 90 D HA -0.204 4.436 4.640 -0.001 0.000 0.190 90 D C 1.673 178.041 176.300 0.114 0.000 1.007 90 D CA 1.348 55.372 54.000 0.040 0.000 0.865 90 D CB -0.708 40.097 40.800 0.010 0.000 0.929 90 D HN 0.066 nan 8.370 nan 0.000 0.447 91 L N -0.378 120.926 121.223 0.135 0.000 2.362 91 L HA 0.022 4.361 4.340 -0.001 0.000 0.219 91 L C 2.020 179.026 176.870 0.226 0.000 1.134 91 L CA 0.493 55.424 54.840 0.152 0.000 0.807 91 L CB -0.654 41.482 42.059 0.130 0.000 0.927 91 L HN 0.088 nan 8.230 nan 0.000 0.447 92 F N 1.331 121.364 119.950 0.138 0.000 2.021 92 F HA -0.398 4.129 4.527 -0.000 0.000 0.297 92 F C 2.183 178.087 175.800 0.174 0.000 1.152 92 F CA 2.337 60.452 58.000 0.192 0.000 1.201 92 F CB -0.312 38.769 39.000 0.135 0.000 0.951 92 F HN 0.179 nan 8.300 nan 0.000 0.504 93 D N -0.055 120.646 120.400 0.502 0.000 2.126 93 D HA -0.275 4.364 4.640 -0.001 0.000 0.190 93 D C 2.020 178.439 176.300 0.197 0.000 1.001 93 D CA 1.940 56.175 54.000 0.392 0.000 0.841 93 D CB -0.381 40.574 40.800 0.259 0.000 0.949 93 D HN 0.133 nan 8.370 nan 0.000 0.446 94 K N 1.098 121.578 120.400 0.134 0.000 2.015 94 K HA -0.178 4.142 4.320 -0.001 0.000 0.216 94 K C 1.470 178.083 176.600 0.021 0.000 1.052 94 K CA 1.749 58.078 56.287 0.069 0.000 0.937 94 K CB -0.504 32.037 32.500 0.068 0.000 0.719 94 K HN 0.237 nan 8.250 nan 0.000 0.446 95 N N -0.989 117.718 118.700 0.011 0.000 2.135 95 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 95 N C 1.759 177.129 175.510 -0.234 0.000 1.027 95 N CA 1.214 54.233 53.050 -0.051 0.000 0.849 95 N CB -0.320 38.193 38.487 0.043 0.000 1.002 95 N HN 0.147 nan 8.380 nan 0.000 0.425 96 F N 2.755 122.368 119.950 -0.562 0.000 2.154 96 F HA -0.191 4.335 4.527 -0.000 0.000 0.301 96 F C 2.633 178.245 175.800 -0.314 0.000 1.087 96 F CA 1.429 58.974 58.000 -0.759 0.000 1.274 96 F CB -0.422 38.086 39.000 -0.819 0.000 1.009 96 F HN 0.056 nan 8.300 nan 0.000 0.485 97 Q N 0.050 119.715 119.800 -0.225 0.000 2.124 97 Q HA -0.257 4.082 4.340 -0.001 0.000 0.202 97 Q C 2.519 178.376 176.000 -0.238 0.000 0.977 97 Q CA 1.752 57.427 55.803 -0.212 0.000 0.850 97 Q CB -0.255 28.450 28.738 -0.055 0.000 0.901 97 Q HN 0.478 nan 8.270 nan 0.000 0.429 98 R N -0.238 120.145 120.500 -0.194 0.000 2.090 98 R HA -0.093 4.246 4.340 -0.001 0.000 0.228 98 R C 1.867 178.062 176.300 -0.175 0.000 1.110 98 R CA 0.987 56.999 56.100 -0.147 0.000 0.973 98 R CB 0.070 30.321 30.300 -0.081 0.000 0.869 98 R HN 0.272 nan 8.270 nan 0.000 0.440 99 I N 1.064 121.474 120.570 -0.266 0.000 2.400 99 I HA -0.122 4.048 4.170 -0.001 0.000 0.248 99 I C 2.414 178.403 176.117 -0.212 0.000 1.109 99 I CA 0.825 62.018 61.300 -0.177 0.000 1.425 99 I CB -1.124 36.760 38.000 -0.193 0.000 1.094 99 I HN 0.284 nan 8.210 nan 0.000 0.425 100 E N 1.790 121.677 120.200 -0.521 0.000 2.086 100 E HA -0.213 4.137 4.350 -0.001 0.000 0.200 100 E C -0.593 175.859 176.600 -0.246 0.000 1.012 100 E CA 2.012 58.157 56.400 -0.426 0.000 0.812 100 E CB -1.137 28.093 29.700 -0.783 0.000 0.743 100 E HN 0.278 nan 8.360 nan 0.000 0.453 101 P HA -0.084 nan 4.420 nan 0.000 0.221 101 P C 0.755 177.963 177.300 -0.153 0.000 1.150 101 P CA 1.291 64.294 63.100 -0.161 0.000 0.800 101 P CB -0.109 31.508 31.700 -0.137 0.000 0.787 102 K N 0.104 120.414 120.400 -0.151 0.000 2.444 102 K HA 0.036 4.356 4.320 -0.001 0.000 0.193 102 K C 2.245 178.781 176.600 -0.107 0.000 1.024 102 K CA 0.043 56.220 56.287 -0.182 0.000 1.077 102 K CB -0.210 32.141 32.500 -0.248 0.000 0.833 102 K HN 0.135 nan 8.250 nan 0.000 0.517 103 R N 0.692 121.155 120.500 -0.061 0.000 2.127 103 R HA -0.126 4.214 4.340 -0.001 0.000 0.238 103 R C 1.130 177.520 176.300 0.150 0.000 1.134 103 R CA 1.284 57.406 56.100 0.038 0.000 0.975 103 R CB -0.527 29.552 30.300 -0.367 0.000 0.865 103 R HN 0.170 nan 8.270 nan 0.000 0.447 104 L N 1.553 122.774 121.223 -0.002 0.000 2.653 104 L HA 0.151 4.491 4.340 -0.001 0.000 0.231 104 L C 1.152 178.007 176.870 -0.024 0.000 1.153 104 L CA -0.006 54.812 54.840 -0.035 0.000 0.933 104 L CB 0.159 42.081 42.059 -0.229 0.000 1.175 104 L HN 0.199 nan 8.230 nan 0.000 0.473 105 T N -0.484 114.052 114.554 -0.029 0.000 2.737 105 T HA -0.082 4.268 4.350 -0.001 0.000 0.265 105 T C 1.011 175.748 174.700 0.062 0.000 1.038 105 T CA 1.446 63.507 62.100 -0.066 0.000 1.144 105 T CB 0.034 68.720 68.868 -0.303 0.000 0.866 105 T HN 0.526 nan 8.240 nan 0.000 0.434 106 S N -0.579 115.248 115.700 0.212 0.000 2.607 106 S HA 0.465 4.935 4.470 -0.001 0.000 0.273 106 S C 0.492 175.249 174.600 0.262 0.000 1.148 106 S CA -0.910 57.427 58.200 0.229 0.000 0.833 106 S CB 0.862 64.230 63.200 0.280 0.000 1.130 106 S HN -0.105 nan 8.310 nan 0.000 0.470 107 L N 1.403 122.744 121.223 0.196 0.000 2.081 107 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 107 L C 2.791 179.830 176.870 0.280 0.000 1.080 107 L CA 1.808 56.790 54.840 0.237 0.000 0.754 107 L CB -1.860 40.325 42.059 0.209 0.000 0.893 107 L HN 0.756 nan 8.230 nan 0.000 0.433 108 Q N -0.966 118.951 119.800 0.195 0.000 2.061 108 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 108 Q C 2.309 178.341 176.000 0.053 0.000 0.984 108 Q CA 1.662 57.517 55.803 0.086 0.000 0.846 108 Q CB -0.554 28.167 28.738 -0.027 0.000 0.902 108 Q HN 0.484 nan 8.270 nan 0.000 0.421 109 Y N -0.431 119.975 120.300 0.176 0.000 2.181 109 Y HA -0.218 4.332 4.550 -0.001 0.000 0.288 109 Y C 2.141 178.204 175.900 0.271 0.000 1.146 109 Y CA 1.161 59.373 58.100 0.187 0.000 1.164 109 Y CB -0.517 38.024 38.460 0.135 0.000 0.982 109 Y HN 0.072 nan 8.280 nan 0.000 0.515 110 F N -0.238 119.881 119.950 0.281 0.000 2.126 110 F HA -0.264 4.263 4.527 -0.001 0.000 0.299 110 F C 2.723 178.721 175.800 0.330 0.000 1.096 110 F CA 1.704 59.875 58.000 0.284 0.000 1.255 110 F CB -0.702 38.434 39.000 0.227 0.000 0.997 110 F HN -0.037 nan 8.300 nan 0.000 0.479 111 S N 0.248 116.145 115.700 0.329 0.000 2.382 111 S HA -0.149 4.321 4.470 -0.001 0.000 0.228 111 S C 2.173 176.824 174.600 0.084 0.000 1.027 111 S CA 1.485 59.793 58.200 0.180 0.000 0.991 111 S CB -0.476 62.826 63.200 0.171 0.000 0.823 111 S HN 0.364 nan 8.310 nan 0.000 0.469 112 I N 0.442 121.081 120.570 0.114 0.000 2.142 112 I HA -0.150 4.019 4.170 -0.001 0.000 0.240 112 I C 2.274 178.519 176.117 0.213 0.000 1.078 112 I CA 1.702 63.062 61.300 0.101 0.000 1.343 112 I CB -1.315 36.753 38.000 0.113 0.000 1.046 112 I HN 0.435 nan 8.210 nan 0.000 0.405 113 Y N 2.321 122.725 120.300 0.174 0.000 2.139 113 Y HA -0.272 4.278 4.550 -0.001 0.000 0.282 113 Y C 2.430 178.382 175.900 0.087 0.000 1.179 113 Y CA 1.822 60.049 58.100 0.212 0.000 1.161 113 Y CB -0.505 37.993 38.460 0.062 0.000 0.970 113 Y HN 0.036 nan 8.280 nan 0.000 0.511 114 L N -0.481 120.629 121.223 -0.187 0.000 2.217 114 L HA -0.091 4.249 4.340 -0.001 0.000 0.211 114 L C 2.738 179.445 176.870 -0.272 0.000 1.107 114 L CA 0.910 55.559 54.840 -0.318 0.000 0.783 114 L CB -1.172 40.774 42.059 -0.188 0.000 0.919 114 L HN 0.435 nan 8.230 nan 0.000 0.442 115 G N -0.697 107.989 108.800 -0.190 0.000 2.422 115 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 115 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 115 G C 1.300 176.022 174.900 -0.297 0.000 1.146 115 G CA 0.570 45.525 45.100 -0.242 0.000 0.769 115 G HN 0.240 nan 8.290 nan 0.000 0.547 116 Y N 0.731 120.905 120.300 -0.210 0.000 2.145 116 Y HA -0.088 4.462 4.550 -0.001 0.000 0.286 116 Y C 2.874 178.616 175.900 -0.264 0.000 1.145 116 Y CA 0.802 58.756 58.100 -0.243 0.000 1.148 116 Y CB -0.158 38.099 38.460 -0.339 0.000 0.981 116 Y HN 0.068 nan 8.280 nan 0.000 0.507 117 I N -0.830 119.524 120.570 -0.359 0.000 2.264 117 I HA -0.314 3.856 4.170 -0.001 0.000 0.248 117 I C 2.607 178.396 176.117 -0.547 0.000 1.111 117 I CA 1.731 62.672 61.300 -0.597 0.000 1.382 117 I CB -1.792 35.577 38.000 -1.052 0.000 1.060 117 I HN 0.213 nan 8.210 nan 0.000 0.418 118 S N 1.034 116.486 115.700 -0.413 0.000 2.359 118 S HA -0.161 4.309 4.470 -0.001 0.000 0.224 118 S C 2.142 176.649 174.600 -0.155 0.000 1.035 118 S CA 1.211 59.230 58.200 -0.303 0.000 1.018 118 S CB -0.225 62.830 63.200 -0.243 0.000 0.876 118 S HN 0.365 nan 8.310 nan 0.000 0.448 119 I N 1.685 122.213 120.570 -0.070 0.000 2.113 119 I HA -0.181 3.989 4.170 -0.001 0.000 0.238 119 I C 2.958 179.060 176.117 -0.025 0.000 1.070 119 I CA 1.160 62.481 61.300 0.035 0.000 1.332 119 I CB -0.830 37.317 38.000 0.245 0.000 1.044 119 I HN 0.440 nan 8.210 nan 0.000 0.402 120 A N 0.383 123.197 122.820 -0.010 0.000 1.915 120 A HA -0.339 3.981 4.320 -0.001 0.000 0.220 120 A C 2.105 179.676 177.584 -0.021 0.000 1.198 120 A CA 2.415 54.341 52.037 -0.185 0.000 0.647 120 A CB -1.197 17.681 19.000 -0.204 0.000 0.825 120 A HN 0.473 nan 8.150 nan 0.000 0.456 121 H N -1.887 117.078 119.070 -0.175 0.000 2.319 121 H HA -0.134 4.422 4.556 -0.001 0.000 0.299 121 H C 2.052 177.334 175.328 -0.076 0.000 1.092 121 H CA 1.860 57.834 56.048 -0.124 0.000 1.302 121 H CB -0.677 29.009 29.762 -0.127 0.000 1.373 121 H HN 0.777 nan 8.280 nan 0.000 0.497 122 H N -0.306 118.693 119.070 -0.118 0.000 2.352 122 H HA -0.150 4.406 4.556 -0.001 0.000 0.299 122 H C 0.575 175.765 175.328 -0.229 0.000 1.097 122 H CA 1.479 57.370 56.048 -0.261 0.000 1.311 122 H CB -0.240 29.232 29.762 -0.483 0.000 1.377 122 H HN 0.292 nan 8.280 nan 0.000 0.504 123 Y N 0.729 120.946 120.300 -0.138 0.000 2.625 123 Y HA 0.223 4.773 4.550 -0.001 0.000 0.285 123 Y C 0.624 176.403 175.900 -0.202 0.000 1.168 123 Y CA -0.506 57.446 58.100 -0.248 0.000 1.250 123 Y CB -0.752 37.557 38.460 -0.251 0.000 1.130 123 Y HN 0.235 nan 8.280 nan 0.000 0.526 124 N N -0.004 118.669 118.700 -0.046 0.000 2.681 124 N HA -0.246 4.494 4.740 -0.001 0.000 0.250 124 N C -0.285 175.159 175.510 -0.109 0.000 1.133 124 N CA 0.848 53.849 53.050 -0.083 0.000 0.732 124 N CB -1.553 36.894 38.487 -0.067 0.000 1.107 124 N HN 0.405 nan 8.380 nan 0.000 0.559 125 I N 1.190 121.666 120.570 -0.155 0.000 2.529 125 I HA 0.017 4.187 4.170 -0.001 0.000 0.284 125 I C 0.979 176.990 176.117 -0.177 0.000 1.082 125 I CA 0.060 61.222 61.300 -0.229 0.000 1.406 125 I CB 0.597 38.306 38.000 -0.484 0.000 1.405 125 I HN -0.148 nan 8.210 nan 0.000 0.548 126 E N 5.774 125.905 120.200 -0.115 0.000 2.259 126 E HA 0.297 4.647 4.350 -0.001 0.000 0.281 126 E C -0.616 175.991 176.600 0.011 0.000 1.027 126 E CA -0.283 56.094 56.400 -0.039 0.000 0.838 126 E CB 1.861 31.557 29.700 -0.008 0.000 1.066 126 E HN 0.401 nan 8.360 nan 0.000 0.401 127 V N 1.046 121.007 119.914 0.079 0.000 2.462 127 V HA 0.207 4.327 4.120 -0.001 0.000 0.257 127 V C -2.258 173.995 176.094 0.265 0.000 0.944 127 V CA -1.474 60.937 62.300 0.184 0.000 0.903 127 V CB 1.099 32.997 31.823 0.126 0.000 1.128 127 V HN 0.341 nan 8.190 nan 0.000 0.486 128 P HA -0.094 nan 4.420 nan 0.000 0.218 128 P C 1.858 179.294 177.300 0.227 0.000 1.149 128 P CA 2.122 65.337 63.100 0.191 0.000 0.817 128 P CB 0.026 31.807 31.700 0.135 0.000 0.785 129 T N -1.345 113.370 114.554 0.268 0.000 2.653 129 T HA -0.288 4.062 4.350 -0.001 0.000 0.268 129 T C 1.537 176.436 174.700 0.333 0.000 1.035 129 T CA 1.268 63.534 62.100 0.276 0.000 1.154 129 T CB -1.513 67.553 68.868 0.330 0.000 0.862 129 T HN -0.006 nan 8.240 nan 0.000 0.441 130 F N 3.617 123.738 119.950 0.283 0.000 2.027 130 F HA -0.224 4.303 4.527 -0.001 0.000 0.297 130 F C 1.963 177.895 175.800 0.220 0.000 1.129 130 F CA 1.862 60.039 58.000 0.295 0.000 1.195 130 F CB -0.985 38.164 39.000 0.248 0.000 0.960 130 F HN 0.050 nan 8.300 nan 0.000 0.485 131 N N 0.299 119.058 118.700 0.098 0.000 2.272 131 N HA -0.152 4.587 4.740 -0.001 0.000 0.185 131 N C 1.792 177.275 175.510 -0.044 0.000 1.014 131 N CA 1.121 54.132 53.050 -0.065 0.000 0.870 131 N CB -0.249 38.287 38.487 0.081 0.000 0.975 131 N HN 0.335 nan 8.380 nan 0.000 0.433 132 K N -0.389 120.031 120.400 0.032 0.000 2.025 132 K HA -0.061 4.259 4.320 -0.001 0.000 0.207 132 K C 1.931 178.537 176.600 0.010 0.000 1.049 132 K CA 1.765 58.070 56.287 0.031 0.000 0.933 132 K CB -0.224 32.313 32.500 0.062 0.000 0.714 132 K HN 0.472 nan 8.250 nan 0.000 0.438 133 T N -0.750 113.816 114.554 0.021 0.000 3.033 133 T HA -0.036 4.314 4.350 -0.001 0.000 0.248 133 T C 2.054 176.764 174.700 0.018 0.000 1.040 133 T CA 0.510 62.630 62.100 0.034 0.000 1.133 133 T CB -0.392 68.522 68.868 0.077 0.000 0.895 133 T HN 0.038 nan 8.240 nan 0.000 0.465 134 I N 3.581 124.115 120.570 -0.061 0.000 2.143 134 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 134 I C 2.652 178.792 176.117 0.038 0.000 1.068 134 I CA 1.991 63.287 61.300 -0.007 0.000 1.326 134 I CB -2.379 35.491 38.000 -0.217 0.000 1.028 134 I HN 0.413 nan 8.210 nan 0.000 0.412 135 T N -0.221 114.324 114.554 -0.014 0.000 2.684 135 T HA -0.247 4.103 4.350 -0.001 0.000 0.267 135 T C 1.967 176.696 174.700 0.048 0.000 1.036 135 T CA 2.183 64.295 62.100 0.020 0.000 1.148 135 T CB -1.329 67.540 68.868 0.002 0.000 0.863 135 T HN 0.647 nan 8.240 nan 0.000 0.436 136 S N 1.992 117.716 115.700 0.039 0.000 2.382 136 S HA -0.173 4.297 4.470 -0.001 0.000 0.228 136 S C 1.686 176.327 174.600 0.068 0.000 1.027 136 S CA 1.285 59.515 58.200 0.050 0.000 0.991 136 S CB -0.687 62.533 63.200 0.034 0.000 0.823 136 S HN 0.405 nan 8.310 nan 0.000 0.469 137 D N 2.040 122.481 120.400 0.068 0.000 2.084 137 D HA -0.006 4.634 4.640 -0.001 0.000 0.194 137 D C 2.025 178.349 176.300 0.040 0.000 0.990 137 D CA 1.303 55.332 54.000 0.048 0.000 0.826 137 D CB -0.575 40.327 40.800 0.171 0.000 0.971 137 D HN 0.393 nan 8.370 nan 0.000 0.453 138 L N 0.617 121.908 121.223 0.114 0.000 2.083 138 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 138 L C 2.414 179.387 176.870 0.171 0.000 1.083 138 L CA 1.012 55.958 54.840 0.177 0.000 0.752 138 L CB -0.340 41.842 42.059 0.207 0.000 0.899 138 L HN -0.024 nan 8.230 nan 0.000 0.433 139 K N -0.705 119.767 120.400 0.120 0.000 2.032 139 K HA -0.245 4.075 4.320 -0.001 0.000 0.209 139 K C 2.128 178.773 176.600 0.076 0.000 1.048 139 K CA 1.467 57.812 56.287 0.096 0.000 0.927 139 K CB -0.682 31.862 32.500 0.072 0.000 0.712 139 K HN 0.425 nan 8.250 nan 0.000 0.441 140 H N 1.252 120.304 119.070 -0.031 0.000 2.352 140 H HA -0.068 4.487 4.556 -0.001 0.000 0.299 140 H C 2.012 177.258 175.328 -0.137 0.000 1.097 140 H CA 1.430 57.434 56.048 -0.072 0.000 1.311 140 H CB 0.028 29.742 29.762 -0.081 0.000 1.377 140 H HN 0.095 nan 8.280 nan 0.000 0.504 141 L N -0.939 120.245 121.223 -0.065 0.000 2.131 141 L HA -0.131 4.208 4.340 -0.001 0.000 0.206 141 L C 1.609 178.142 176.870 -0.562 0.000 1.087 141 L CA 0.918 55.532 54.840 -0.377 0.000 0.767 141 L CB -0.268 41.414 42.059 -0.628 0.000 0.917 141 L HN 0.217 nan 8.230 nan 0.000 0.441 142 Y N -1.740 118.576 120.300 0.026 0.000 2.453 142 Y HA 0.072 4.622 4.550 -0.001 0.000 0.247 142 Y C 1.817 177.758 175.900 0.068 0.000 1.124 142 Y CA -0.550 57.600 58.100 0.084 0.000 1.243 142 Y CB 0.047 38.559 38.460 0.088 0.000 1.213 142 Y HN 0.024 nan 8.280 nan 0.000 0.523 143 D N 0.781 121.248 120.400 0.113 0.000 2.149 143 D HA -0.125 4.514 4.640 -0.001 0.000 0.198 143 D C 1.008 177.345 176.300 0.062 0.000 0.990 143 D CA 1.533 55.580 54.000 0.078 0.000 0.839 143 D CB 0.111 40.926 40.800 0.024 0.000 0.948 143 D HN 0.038 nan 8.370 nan 0.000 0.460 144 K N 0.240 120.655 120.400 0.024 0.000 2.832 144 K HA 0.215 4.535 4.320 -0.001 0.000 0.211 144 K C -0.259 176.343 176.600 0.002 0.000 1.112 144 K CA -0.222 56.067 56.287 0.004 0.000 1.108 144 K CB 0.720 33.196 32.500 -0.040 0.000 0.899 144 K HN -0.135 nan 8.250 nan 0.000 0.464 145 R N -0.548 119.990 120.500 0.063 0.000 2.668 145 R HA 0.373 4.713 4.340 -0.001 0.000 0.279 145 R C 0.803 177.056 176.300 -0.078 0.000 0.976 145 R CA -0.057 56.037 56.100 -0.010 0.000 0.978 145 R CB 1.606 31.994 30.300 0.148 0.000 1.133 145 R HN 0.284 nan 8.270 nan 0.000 0.484 146 T N -3.624 110.727 114.554 -0.338 0.000 3.048 146 T HA 0.144 4.494 4.350 -0.001 0.000 0.254 146 T C 0.500 174.834 174.700 -0.609 0.000 0.942 146 T CA 0.057 61.970 62.100 -0.311 0.000 0.931 146 T CB 0.480 69.257 68.868 -0.152 0.000 1.220 146 T HN 0.395 nan 8.240 nan 0.000 0.503 147 T N 1.887 115.927 114.554 -0.856 0.000 2.912 147 T HA 0.757 5.106 4.350 -0.001 0.000 0.288 147 T C -1.461 172.283 174.700 -1.594 0.000 1.030 147 T CA -0.467 61.075 62.100 -0.930 0.000 1.020 147 T CB 1.402 69.933 68.868 -0.562 0.000 1.056 147 T HN 0.238 nan 8.240 nan 0.000 0.480 148 F N 0.514 120.102 119.950 -0.604 0.000 2.588 148 F HA 0.747 5.274 4.527 -0.000 0.000 0.314 148 F C -0.714 174.745 175.800 -0.568 0.000 1.069 148 F CA -1.215 56.443 58.000 -0.569 0.000 0.931 148 F CB 1.513 40.421 39.000 -0.153 0.000 1.260 148 F HN 0.466 nan 8.300 nan 0.000 0.465 149 F N -0.797 119.367 119.950 0.357 0.000 2.631 149 F HA 0.564 5.090 4.527 -0.001 0.000 0.328 149 F C 1.331 177.322 175.800 0.319 0.000 1.067 149 F CA -0.922 57.275 58.000 0.328 0.000 0.969 149 F CB 1.045 40.170 39.000 0.209 0.000 1.332 149 F HN 0.601 nan 8.300 nan 0.000 0.490 150 G N 0.529 109.659 108.800 0.550 0.000 2.513 150 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.219 150 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.219 150 G C 1.538 176.587 174.900 0.248 0.000 1.160 150 G CA 1.458 46.732 45.100 0.290 0.000 0.767 150 G HN 0.601 nan 8.290 nan 0.000 0.571 151 I N 1.555 122.299 120.570 0.290 0.000 2.248 151 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 151 I C 2.016 178.310 176.117 0.294 0.000 1.107 151 I CA 1.592 63.046 61.300 0.256 0.000 1.373 151 I CB -0.324 37.819 38.000 0.238 0.000 1.055 151 I HN 0.168 nan 8.210 nan 0.000 0.418 152 D N -0.347 120.272 120.400 0.366 0.000 2.144 152 D HA -0.179 4.461 4.640 -0.001 0.000 0.199 152 D C 2.311 178.741 176.300 0.216 0.000 0.984 152 D CA 1.670 55.892 54.000 0.370 0.000 0.834 152 D CB -0.330 40.743 40.800 0.455 0.000 0.955 152 D HN 0.429 nan 8.370 nan 0.000 0.465 153 C N 0.881 120.283 119.300 0.169 0.000 2.457 153 C HA -0.039 4.420 4.460 -0.001 0.000 0.278 153 C C 2.642 177.703 174.990 0.119 0.000 1.309 153 C CA 0.059 59.150 59.018 0.122 0.000 1.735 153 C CB -0.590 27.204 27.740 0.090 0.000 1.992 153 C HN 0.389 nan 8.230 nan 0.000 0.493 154 E N 0.681 120.961 120.200 0.133 0.000 2.058 154 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 154 E C 1.928 178.607 176.600 0.131 0.000 0.997 154 E CA 1.240 57.710 56.400 0.115 0.000 0.801 154 E CB -0.119 29.654 29.700 0.122 0.000 0.746 154 E HN 0.615 nan 8.360 nan 0.000 0.450 155 I N 0.213 120.902 120.570 0.198 0.000 2.226 155 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 155 I C 2.378 178.608 176.117 0.189 0.000 1.100 155 I CA 0.696 62.151 61.300 0.258 0.000 1.374 155 I CB -0.100 38.150 38.000 0.416 0.000 1.057 155 I HN 0.046 nan 8.210 nan 0.000 0.413 156 V N -0.218 119.772 119.914 0.128 0.000 2.427 156 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 156 V C 2.517 178.641 176.094 0.050 0.000 1.051 156 V CA 1.959 64.298 62.300 0.066 0.000 1.048 156 V CB -0.269 31.565 31.823 0.018 0.000 0.666 156 V HN 0.370 nan 8.190 nan 0.000 0.456 157 S N 0.485 116.211 115.700 0.043 0.000 2.359 157 S HA -0.215 4.254 4.470 -0.001 0.000 0.224 157 S C 1.871 176.469 174.600 -0.003 0.000 1.035 157 S CA 1.679 59.881 58.200 0.003 0.000 1.018 157 S CB -0.454 62.745 63.200 -0.003 0.000 0.876 157 S HN 0.637 nan 8.310 nan 0.000 0.448 158 N N 1.607 120.318 118.700 0.017 0.000 2.069 158 N HA -0.040 4.699 4.740 -0.001 0.000 0.191 158 N C 1.727 177.239 175.510 0.003 0.000 1.031 158 N CA 1.036 54.081 53.050 -0.009 0.000 0.852 158 N CB -0.688 37.804 38.487 0.010 0.000 1.018 158 N HN 0.340 nan 8.380 nan 0.000 0.423 159 L N 0.854 122.118 121.223 0.068 0.000 2.083 159 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 159 L C 2.293 179.204 176.870 0.069 0.000 1.083 159 L CA 0.646 55.549 54.840 0.104 0.000 0.752 159 L CB -0.436 41.714 42.059 0.152 0.000 0.899 159 L HN 0.135 nan 8.230 nan 0.000 0.433 160 L N 0.021 121.270 121.223 0.043 0.000 2.187 160 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 160 L C 2.083 178.970 176.870 0.028 0.000 1.100 160 L CA 1.397 56.264 54.840 0.045 0.000 0.765 160 L CB -0.501 41.570 42.059 0.019 0.000 0.904 160 L HN 0.425 nan 8.230 nan 0.000 0.437 161 N N -0.420 118.273 118.700 -0.010 0.000 2.422 161 N HA -0.083 4.656 4.740 -0.001 0.000 0.181 161 N C 0.977 176.458 175.510 -0.048 0.000 1.080 161 N CA 0.761 53.784 53.050 -0.044 0.000 0.893 161 N CB 0.532 38.966 38.487 -0.089 0.000 0.973 161 N HN 0.196 nan 8.380 nan 0.000 0.456 162 V N -2.727 117.167 119.914 -0.033 0.000 3.276 162 V HA 0.487 4.606 4.120 -0.001 0.000 0.319 162 V C -0.201 175.983 176.094 0.150 0.000 1.476 162 V CA -0.387 61.872 62.300 -0.069 0.000 1.097 162 V CB -0.287 31.288 31.823 -0.412 0.000 0.988 162 V HN -0.063 nan 8.190 nan 0.000 0.473 163 L N 0.721 122.043 121.223 0.165 0.000 2.415 163 L HA 0.655 4.995 4.340 -0.001 0.000 0.256 163 L C -2.647 174.309 176.870 0.144 0.000 1.010 163 L CA -1.891 53.069 54.840 0.200 0.000 0.826 163 L CB 3.126 45.302 42.059 0.195 0.000 1.405 163 L HN -0.038 nan 8.230 nan 0.000 0.410 164 P HA -0.024 nan 4.420 nan 0.000 0.269 164 P C 0.067 177.434 177.300 0.110 0.000 1.209 164 P CA -0.009 63.163 63.100 0.121 0.000 0.776 164 P CB 0.431 32.190 31.700 0.098 0.000 0.876 165 Y N 2.615 122.940 120.300 0.041 0.000 2.151 165 Y HA -0.297 4.253 4.550 -0.001 0.000 0.284 165 Y C 1.857 177.781 175.900 0.040 0.000 1.166 165 Y CA 2.088 60.209 58.100 0.035 0.000 1.163 165 Y CB -0.395 38.084 38.460 0.031 0.000 0.974 165 Y HN 0.365 nan 8.280 nan 0.000 0.511 166 E N 0.305 120.454 120.200 -0.084 0.000 2.077 166 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 166 E C 1.945 178.460 176.600 -0.142 0.000 0.989 166 E CA 1.763 58.091 56.400 -0.121 0.000 0.800 166 E CB -0.253 29.450 29.700 0.005 0.000 0.746 166 E HN 0.636 nan 8.360 nan 0.000 0.452 167 E N -0.005 120.149 120.200 -0.077 0.000 2.409 167 E HA -0.079 4.270 4.350 -0.001 0.000 0.198 167 E C 1.374 177.928 176.600 -0.077 0.000 1.024 167 E CA 0.788 57.159 56.400 -0.047 0.000 0.861 167 E CB 0.291 29.996 29.700 0.008 0.000 0.788 167 E HN 0.166 nan 8.360 nan 0.000 0.521 168 V N -0.009 119.807 119.914 -0.163 0.000 3.379 168 V HA -0.061 4.058 4.120 -0.001 0.000 0.249 168 V C 2.052 178.001 176.094 -0.241 0.000 1.184 168 V CA 0.613 62.815 62.300 -0.163 0.000 1.106 168 V CB 0.506 32.259 31.823 -0.117 0.000 0.826 168 V HN 0.125 nan 8.190 nan 0.000 0.465 169 S N 2.049 117.504 115.700 -0.409 0.000 2.359 169 S HA -0.238 4.231 4.470 -0.001 0.000 0.224 169 S C 2.285 176.784 174.600 -0.168 0.000 1.035 169 S CA 1.901 59.895 58.200 -0.342 0.000 1.018 169 S CB -0.533 62.431 63.200 -0.394 0.000 0.876 169 S HN 0.783 nan 8.310 nan 0.000 0.448 170 S N 2.220 117.830 115.700 -0.150 0.000 2.387 170 S HA -0.131 4.339 4.470 -0.001 0.000 0.230 170 S C 1.761 176.296 174.600 -0.109 0.000 1.035 170 S CA 1.389 59.528 58.200 -0.102 0.000 1.014 170 S CB -0.817 62.340 63.200 -0.073 0.000 0.836 170 S HN 0.466 nan 8.310 nan 0.000 0.466 171 I N 1.138 121.621 120.570 -0.145 0.000 2.439 171 I HA -0.043 4.126 4.170 -0.001 0.000 0.251 171 I C 2.294 178.257 176.117 -0.256 0.000 1.139 171 I CA 0.944 62.100 61.300 -0.240 0.000 1.438 171 I CB -0.330 37.489 38.000 -0.301 0.000 1.085 171 I HN 0.266 nan 8.210 nan 0.000 0.427 172 I N 0.150 120.647 120.570 -0.121 0.000 2.193 172 I HA -0.213 3.956 4.170 -0.001 0.000 0.240 172 I C 2.436 178.599 176.117 0.076 0.000 1.084 172 I CA 0.927 62.236 61.300 0.015 0.000 1.365 172 I CB -0.344 37.752 38.000 0.160 0.000 1.064 172 I HN 0.051 nan 8.210 nan 0.000 0.410 173 K N 0.700 121.125 120.400 0.042 0.000 2.052 173 K HA -0.199 4.121 4.320 -0.001 0.000 0.215 173 K C -0.318 176.329 176.600 0.079 0.000 1.053 173 K CA 1.828 58.153 56.287 0.062 0.000 0.934 173 K CB -2.284 30.169 32.500 -0.078 0.000 0.717 173 K HN 0.287 nan 8.250 nan 0.000 0.450 174 P HA -0.060 nan 4.420 nan 0.000 0.226 174 P C 1.088 178.361 177.300 -0.044 0.000 1.146 174 P CA 1.218 64.315 63.100 -0.004 0.000 0.773 174 P CB -0.149 31.550 31.700 -0.002 0.000 0.772 175 M N -3.690 115.792 119.600 -0.197 0.000 2.502 175 M HA 0.081 4.561 4.480 -0.001 0.000 0.243 175 M C -0.097 175.979 176.300 -0.374 0.000 1.130 175 M CA 0.637 55.752 55.300 -0.307 0.000 1.055 175 M CB 0.005 32.323 32.600 -0.470 0.000 1.457 175 M HN -0.125 nan 8.290 nan 0.000 0.488 176 Y N 0.818 121.160 120.300 0.070 0.000 2.524 176 Y HA 0.483 5.033 4.550 -0.000 0.000 0.344 176 Y C -2.160 173.795 175.900 0.091 0.000 1.012 176 Y CA -2.588 55.569 58.100 0.096 0.000 1.068 176 Y CB 0.757 39.274 38.460 0.095 0.000 1.249 176 Y HN -0.086 nan 8.280 nan 0.000 0.468 177 P HA 0.233 nan 4.420 nan 0.000 0.281 177 P C -0.706 176.683 177.300 0.148 0.000 1.249 177 P CA -0.199 63.021 63.100 0.200 0.000 0.810 177 P CB 1.201 32.891 31.700 -0.017 0.000 1.008 178 I N 2.294 122.990 120.570 0.211 0.000 2.519 178 I HA -0.004 4.166 4.170 -0.001 0.000 0.287 178 I C 1.610 177.836 176.117 0.182 0.000 1.047 178 I CA -0.090 61.277 61.300 0.112 0.000 1.381 178 I CB 1.255 39.305 38.000 0.083 0.000 1.417 178 I HN 0.270 nan 8.210 nan 0.000 0.540 179 V N 1.544 121.515 119.914 0.095 0.000 3.548 179 V HA 0.416 4.536 4.120 -0.001 0.000 0.279 179 V C 0.055 176.114 176.094 -0.058 0.000 1.446 179 V CA 0.377 62.720 62.300 0.071 0.000 1.023 179 V CB 0.704 32.572 31.823 0.075 0.000 0.820 179 V HN 0.690 nan 8.190 nan 0.000 0.438 180 D N 0.980 121.274 120.400 -0.177 0.000 2.857 180 D HA 0.388 5.028 4.640 -0.001 0.000 0.227 180 D C -1.047 174.891 176.300 -0.605 0.000 1.192 180 D CA 0.069 53.804 54.000 -0.442 0.000 0.857 180 D CB 2.318 42.688 40.800 -0.718 0.000 1.645 180 D HN 0.234 nan 8.370 nan 0.000 0.482 181 S N 0.840 116.243 115.700 -0.495 0.000 2.523 181 S HA 0.374 4.844 4.470 -0.001 0.000 0.275 181 S C -0.555 173.656 174.600 -0.649 0.000 1.281 181 S CA -0.319 57.671 58.200 -0.350 0.000 1.050 181 S CB 0.085 63.213 63.200 -0.120 0.000 0.937 181 S HN 0.281 nan 8.310 nan 0.000 0.492 182 F N 3.728 123.494 119.950 -0.307 0.000 2.831 182 F HA 0.564 5.090 4.527 -0.001 0.000 0.355 182 F C 1.065 176.797 175.800 -0.113 0.000 1.341 182 F CA 0.028 57.826 58.000 -0.336 0.000 1.201 182 F CB 0.441 39.036 39.000 -0.676 0.000 1.058 182 F HN 1.015 nan 8.300 nan 0.000 0.514 183 G N 0.250 109.108 108.800 0.096 0.000 2.619 183 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.686 183 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.686 183 G C 0.579 175.527 174.900 0.080 0.000 1.256 183 G CA -0.877 44.246 45.100 0.038 0.000 0.826 183 G HN 0.206 nan 8.290 nan 0.000 0.619 184 K N -0.223 120.183 120.400 0.010 0.000 2.147 184 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 184 K C 1.784 178.418 176.600 0.057 0.000 1.049 184 K CA 1.815 58.119 56.287 0.027 0.000 0.936 184 K CB -0.097 32.397 32.500 -0.010 0.000 0.722 184 K HN 0.492 nan 8.250 nan 0.000 0.446 185 D N 0.458 120.889 120.400 0.051 0.000 2.084 185 D HA -0.189 4.450 4.640 -0.001 0.000 0.194 185 D C 1.742 178.131 176.300 0.149 0.000 0.990 185 D CA 1.131 55.177 54.000 0.077 0.000 0.826 185 D CB -0.478 40.359 40.800 0.062 0.000 0.971 185 D HN 0.210 nan 8.370 nan 0.000 0.453 186 Y N 1.633 121.978 120.300 0.075 0.000 2.128 186 Y HA -0.249 4.301 4.550 -0.001 0.000 0.284 186 Y C 1.746 177.711 175.900 0.109 0.000 1.154 186 Y CA 1.839 60.014 58.100 0.124 0.000 1.149 186 Y CB -0.104 38.464 38.460 0.180 0.000 0.976 186 Y HN -0.138 nan 8.280 nan 0.000 0.505 187 D N 0.214 120.750 120.400 0.227 0.000 2.133 187 D HA -0.204 4.436 4.640 -0.001 0.000 0.195 187 D C 2.053 178.390 176.300 0.063 0.000 0.997 187 D CA 1.522 55.592 54.000 0.117 0.000 0.840 187 D CB -0.515 40.352 40.800 0.113 0.000 0.947 187 D HN 0.405 nan 8.370 nan 0.000 0.452 188 L N 0.425 121.690 121.223 0.070 0.000 2.109 188 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 188 L C 2.087 179.025 176.870 0.113 0.000 1.086 188 L CA 1.636 56.528 54.840 0.087 0.000 0.760 188 L CB -0.868 41.215 42.059 0.041 0.000 0.910 188 L HN -0.066 nan 8.230 nan 0.000 0.437 189 T N 0.951 115.533 114.554 0.047 0.000 2.708 189 T HA -0.193 4.156 4.350 -0.001 0.000 0.266 189 T C 1.925 176.652 174.700 0.044 0.000 1.037 189 T CA 2.132 64.257 62.100 0.043 0.000 1.146 189 T CB -0.524 68.351 68.868 0.012 0.000 0.865 189 T HN 0.624 nan 8.240 nan 0.000 0.435 190 I N 0.241 120.783 120.570 -0.047 0.000 2.335 190 I HA -0.213 3.957 4.170 -0.001 0.000 0.251 190 I C 2.279 178.519 176.117 0.206 0.000 1.129 190 I CA 1.517 62.854 61.300 0.062 0.000 1.402 190 I CB -0.641 37.305 38.000 -0.090 0.000 1.069 190 I HN 0.233 nan 8.210 nan 0.000 0.424 191 Q N 1.153 121.079 119.800 0.209 0.000 2.083 191 Q HA -0.094 4.245 4.340 -0.001 0.000 0.198 191 Q C 2.270 178.335 176.000 0.108 0.000 0.969 191 Q CA 2.070 58.045 55.803 0.288 0.000 0.838 191 Q CB -0.247 28.800 28.738 0.515 0.000 0.900 191 Q HN 0.563 nan 8.270 nan 0.000 0.436 192 T N 0.876 115.535 114.554 0.174 0.000 2.665 192 T HA -0.161 4.189 4.350 -0.001 0.000 0.268 192 T C 2.046 176.657 174.700 -0.149 0.000 1.035 192 T CA 1.437 63.529 62.100 -0.013 0.000 1.151 192 T CB -0.372 68.570 68.868 0.124 0.000 0.862 192 T HN 0.047 nan 8.240 nan 0.000 0.438 193 V N 1.347 121.230 119.914 -0.052 0.000 2.287 193 V HA -0.145 3.974 4.120 -0.001 0.000 0.248 193 V C 2.469 178.416 176.094 -0.244 0.000 1.053 193 V CA 1.376 63.621 62.300 -0.092 0.000 1.027 193 V CB -0.668 31.175 31.823 0.033 0.000 0.646 193 V HN 0.326 nan 8.190 nan 0.000 0.447 194 L N -0.193 120.886 121.223 -0.239 0.000 2.046 194 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 194 L C 2.368 178.995 176.870 -0.406 0.000 1.077 194 L CA 1.684 56.337 54.840 -0.312 0.000 0.747 194 L CB -1.367 40.605 42.059 -0.144 0.000 0.896 194 L HN 0.283 nan 8.230 nan 0.000 0.432 195 K N 0.466 120.595 120.400 -0.452 0.000 2.002 195 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 195 K C 1.834 178.186 176.600 -0.415 0.000 1.048 195 K CA 1.904 57.871 56.287 -0.532 0.000 0.930 195 K CB -0.309 31.691 32.500 -0.834 0.000 0.714 195 K HN 0.456 nan 8.250 nan 0.000 0.438 196 N N 0.043 118.520 118.700 -0.371 0.000 2.188 196 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 196 N C 1.788 177.109 175.510 -0.314 0.000 1.018 196 N CA 0.998 53.875 53.050 -0.287 0.000 0.858 196 N CB -0.082 38.278 38.487 -0.213 0.000 0.989 196 N HN 0.244 nan 8.380 nan 0.000 0.426 197 A N 0.976 123.520 122.820 -0.460 0.000 1.898 197 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 197 A C 2.095 179.276 177.584 -0.672 0.000 1.181 197 A CA 0.837 52.472 52.037 -0.669 0.000 0.620 197 A CB -0.649 17.596 19.000 -1.259 0.000 0.819 197 A HN 0.232 nan 8.150 nan 0.000 0.442 198 L N -0.173 120.702 121.223 -0.580 0.000 2.017 198 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 198 L C 2.441 179.193 176.870 -0.197 0.000 1.073 198 L CA 2.802 57.479 54.840 -0.272 0.000 0.745 198 L CB -1.177 40.759 42.059 -0.205 0.000 0.894 198 L HN 0.366 nan 8.230 nan 0.000 0.432 199 T N 0.124 114.551 114.554 -0.212 0.000 2.635 199 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 199 T C 1.953 176.572 174.700 -0.136 0.000 1.040 199 T CA 2.306 64.322 62.100 -0.141 0.000 1.156 199 T CB -0.368 68.411 68.868 -0.149 0.000 0.863 199 T HN 0.355 nan 8.240 nan 0.000 0.430 200 I N 1.018 121.476 120.570 -0.186 0.000 2.208 200 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 200 I C 2.712 178.702 176.117 -0.211 0.000 1.097 200 I CA 1.071 62.262 61.300 -0.181 0.000 1.363 200 I CB -0.421 37.460 38.000 -0.199 0.000 1.051 200 I HN 0.206 nan 8.210 nan 0.000 0.413 201 S N 0.913 116.452 115.700 -0.269 0.000 2.359 201 S HA -0.135 4.335 4.470 -0.001 0.000 0.224 201 S C 2.047 176.603 174.600 -0.074 0.000 1.035 201 S CA 1.118 59.198 58.200 -0.201 0.000 1.018 201 S CB -0.253 62.897 63.200 -0.084 0.000 0.876 201 S HN 0.270 nan 8.310 nan 0.000 0.448 202 I N 1.731 122.274 120.570 -0.044 0.000 2.163 202 I HA -0.138 4.032 4.170 -0.001 0.000 0.243 202 I C 2.248 178.364 176.117 -0.002 0.000 1.085 202 I CA 1.436 62.738 61.300 0.003 0.000 1.347 202 I CB -0.990 37.010 38.000 -0.000 0.000 1.044 202 I HN 0.320 nan 8.210 nan 0.000 0.408 203 M N 0.011 119.598 119.600 -0.021 0.000 2.279 203 M HA -0.160 4.320 4.480 -0.001 0.000 0.264 203 M C 1.519 177.817 176.300 -0.003 0.000 1.062 203 M CA 1.303 56.599 55.300 -0.006 0.000 1.099 203 M CB -1.399 31.193 32.600 -0.014 0.000 1.394 203 M HN 0.358 nan 8.290 nan 0.000 0.426 204 N N -0.087 118.599 118.700 -0.022 0.000 2.336 204 N HA 0.045 4.785 4.740 -0.001 0.000 0.189 204 N C 0.247 175.760 175.510 0.004 0.000 1.113 204 N CA -0.154 52.891 53.050 -0.009 0.000 0.858 204 N CB 0.313 38.785 38.487 -0.025 0.000 0.970 204 N HN 0.306 nan 8.380 nan 0.000 0.471 205 R N 0.956 121.462 120.500 0.010 0.000 3.946 205 R HA -0.154 4.186 4.340 -0.001 0.000 0.329 205 R C -0.413 175.902 176.300 0.025 0.000 1.209 205 R CA 0.198 56.311 56.100 0.021 0.000 0.909 205 R CB -1.651 28.662 30.300 0.021 0.000 1.355 205 R HN 0.230 nan 8.270 nan 0.000 0.539 206 N N 1.481 120.191 118.700 0.017 0.000 2.466 206 N HA 0.006 4.746 4.740 -0.001 0.000 0.263 206 N C 1.080 176.630 175.510 0.066 0.000 1.178 206 N CA 0.170 53.237 53.050 0.028 0.000 0.983 206 N CB 0.297 38.784 38.487 0.001 0.000 1.331 206 N HN 0.357 nan 8.380 nan 0.000 0.500 207 L N 1.984 123.264 121.223 0.095 0.000 2.395 207 L HA -0.068 4.271 4.340 -0.001 0.000 0.218 207 L C 2.134 179.130 176.870 0.211 0.000 1.130 207 L CA 0.578 55.538 54.840 0.201 0.000 0.826 207 L CB -0.122 42.029 42.059 0.152 0.000 0.941 207 L HN 0.414 nan 8.230 nan 0.000 0.451 208 K N 0.551 121.020 120.400 0.115 0.000 2.007 208 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 208 K C 2.057 178.694 176.600 0.062 0.000 1.047 208 K CA 1.058 57.394 56.287 0.082 0.000 0.937 208 K CB 0.159 32.685 32.500 0.044 0.000 0.718 208 K HN 0.057 nan 8.250 nan 0.000 0.438 209 E N 0.529 120.766 120.200 0.061 0.000 2.077 209 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 209 E C 2.055 178.734 176.600 0.132 0.000 0.989 209 E CA 1.221 57.664 56.400 0.072 0.000 0.800 209 E CB -0.442 29.347 29.700 0.148 0.000 0.746 209 E HN 0.446 nan 8.360 nan 0.000 0.452 210 A N 1.548 124.443 122.820 0.124 0.000 1.892 210 A HA -0.301 4.019 4.320 -0.001 0.000 0.218 210 A C 2.240 179.787 177.584 -0.063 0.000 1.188 210 A CA 2.261 54.354 52.037 0.093 0.000 0.631 210 A CB -0.662 18.400 19.000 0.103 0.000 0.822 210 A HN 0.201 nan 8.150 nan 0.000 0.447 211 Q N -1.456 118.262 119.800 -0.138 0.000 2.135 211 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 211 Q C 1.783 177.706 176.000 -0.129 0.000 0.981 211 Q CA 2.347 57.994 55.803 -0.260 0.000 0.856 211 Q CB -0.678 27.992 28.738 -0.114 0.000 0.902 211 Q HN 0.768 nan 8.270 nan 0.000 0.425 212 Y N -0.477 119.693 120.300 -0.216 0.000 2.145 212 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 212 Y C 1.448 177.151 175.900 -0.329 0.000 1.145 212 Y CA 1.924 59.845 58.100 -0.298 0.000 1.148 212 Y CB -0.608 37.593 38.460 -0.431 0.000 0.981 212 Y HN 0.175 nan 8.280 nan 0.000 0.507 213 Y N 0.119 120.281 120.300 -0.230 0.000 2.181 213 Y HA -0.208 4.341 4.550 -0.001 0.000 0.288 213 Y C 2.469 178.223 175.900 -0.244 0.000 1.146 213 Y CA 1.684 59.583 58.100 -0.334 0.000 1.164 213 Y CB -0.833 37.511 38.460 -0.193 0.000 0.982 213 Y HN 0.142 nan 8.280 nan 0.000 0.515 214 I N -0.020 120.506 120.570 -0.074 0.000 2.208 214 I HA -0.355 3.815 4.170 -0.001 0.000 0.245 214 I C 1.869 177.974 176.117 -0.020 0.000 1.097 214 I CA 1.401 62.667 61.300 -0.057 0.000 1.363 214 I CB -0.356 37.548 38.000 -0.160 0.000 1.051 214 I HN 0.241 nan 8.210 nan 0.000 0.413 215 N N 0.146 118.782 118.700 -0.107 0.000 2.171 215 N HA -0.144 4.596 4.740 -0.001 0.000 0.184 215 N C 1.884 177.355 175.510 -0.064 0.000 1.021 215 N CA 0.899 53.902 53.050 -0.079 0.000 0.854 215 N CB -0.305 38.122 38.487 -0.100 0.000 0.994 215 N HN 0.284 nan 8.380 nan 0.000 0.426 216 Q N -0.002 119.682 119.800 -0.195 0.000 2.135 216 Q HA -0.087 4.253 4.340 -0.001 0.000 0.204 216 Q C 1.867 177.907 176.000 0.067 0.000 0.981 216 Q CA 0.886 56.614 55.803 -0.125 0.000 0.856 216 Q CB -0.566 27.933 28.738 -0.399 0.000 0.902 216 Q HN 0.400 nan 8.270 nan 0.000 0.425 217 F N 1.423 121.326 119.950 -0.079 0.000 2.163 217 F HA -0.119 4.408 4.527 -0.001 0.000 0.297 217 F C 2.090 177.887 175.800 -0.004 0.000 1.094 217 F CA 1.302 59.284 58.000 -0.029 0.000 1.290 217 F CB 0.100 39.074 39.000 -0.043 0.000 1.017 217 F HN 0.008 nan 8.300 nan 0.000 0.483 218 E N -0.804 119.407 120.200 0.018 0.000 2.204 218 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 218 E C 1.969 178.522 176.600 -0.078 0.000 0.989 218 E CA 1.211 57.565 56.400 -0.077 0.000 0.824 218 E CB -0.416 29.296 29.700 0.020 0.000 0.756 218 E HN 0.591 nan 8.360 nan 0.000 0.477 219 H N -0.061 118.949 119.070 -0.099 0.000 2.357 219 H HA -0.005 4.550 4.556 -0.001 0.000 0.301 219 H C 1.747 177.017 175.328 -0.096 0.000 1.082 219 H CA 1.599 57.602 56.048 -0.075 0.000 1.342 219 H CB -0.276 29.465 29.762 -0.035 0.000 1.389 219 H HN 0.151 nan 8.280 nan 0.000 0.511 220 L N 0.343 121.386 121.223 -0.301 0.000 2.081 220 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 220 L C 2.376 179.025 176.870 -0.368 0.000 1.080 220 L CA 1.720 56.341 54.840 -0.364 0.000 0.754 220 L CB -0.425 41.485 42.059 -0.248 0.000 0.893 220 L HN 0.327 nan 8.230 nan 0.000 0.433 221 K N -0.394 119.788 120.400 -0.363 0.000 2.280 221 K HA -0.139 4.181 4.320 -0.001 0.000 0.202 221 K C 1.978 178.454 176.600 -0.206 0.000 1.047 221 K CA 1.754 57.875 56.287 -0.277 0.000 0.942 221 K CB -0.331 32.013 32.500 -0.261 0.000 0.739 221 K HN 0.499 nan 8.250 nan 0.000 0.457 222 T N -1.011 113.404 114.554 -0.230 0.000 3.113 222 T HA 0.105 4.454 4.350 -0.001 0.000 0.256 222 T C 0.896 175.489 174.700 -0.178 0.000 1.131 222 T CA -0.083 61.919 62.100 -0.164 0.000 1.074 222 T CB -0.259 68.548 68.868 -0.102 0.000 0.944 222 T HN -0.025 nan 8.240 nan 0.000 0.516 223 I N 2.115 122.535 120.570 -0.249 0.000 2.634 223 I HA 0.147 4.317 4.170 -0.001 0.000 0.284 223 I C 0.616 176.657 176.117 -0.127 0.000 1.124 223 I CA -0.521 60.662 61.300 -0.194 0.000 1.417 223 I CB 0.771 38.640 38.000 -0.219 0.000 1.396 223 I HN 0.159 nan 8.210 nan 0.000 0.571 224 K N 6.853 127.194 120.400 -0.099 0.000 2.383 224 K HA 0.037 4.357 4.320 -0.001 0.000 0.286 224 K C 0.311 176.869 176.600 -0.070 0.000 1.051 224 K CA -0.031 56.213 56.287 -0.072 0.000 0.974 224 K CB 0.260 32.727 32.500 -0.055 0.000 0.968 224 K HN 0.690 nan 8.250 nan 0.000 0.475 225 N N 1.334 120.002 118.700 -0.053 0.000 2.828 225 N HA -0.259 4.480 4.740 -0.001 0.000 0.248 225 N C -0.000 175.483 175.510 -0.045 0.000 1.044 225 N CA 0.849 53.875 53.050 -0.040 0.000 0.851 225 N CB -1.470 37.000 38.487 -0.028 0.000 1.136 225 N HN 0.537 nan 8.380 nan 0.000 0.572 226 I N 0.880 121.411 120.570 -0.064 0.000 3.112 226 I HA 0.084 4.254 4.170 -0.001 0.000 0.284 226 I C 0.590 176.682 176.117 -0.042 0.000 1.227 226 I CA 0.487 61.752 61.300 -0.059 0.000 1.369 226 I CB 0.876 38.817 38.000 -0.100 0.000 1.376 226 I HN 0.093 nan 8.210 nan 0.000 0.608 227 S N 6.488 122.175 115.700 -0.021 0.000 2.664 227 S HA 0.497 4.967 4.470 -0.001 0.000 0.262 227 S C -0.718 173.880 174.600 -0.004 0.000 1.229 227 S CA -0.737 57.454 58.200 -0.014 0.000 1.151 227 S CB -0.167 63.033 63.200 0.001 0.000 1.054 227 S HN 0.348 nan 8.310 nan 0.000 0.483 228 I N 4.271 124.831 120.570 -0.018 0.000 2.474 228 I HA 0.235 4.404 4.170 -0.001 0.000 0.287 228 I C 0.837 176.982 176.117 0.045 0.000 1.048 228 I CA -0.492 60.821 61.300 0.021 0.000 1.383 228 I CB 0.566 38.549 38.000 -0.028 0.000 1.412 228 I HN 0.570 nan 8.210 nan 0.000 0.531 229 N N 4.726 123.485 118.700 0.099 0.000 2.405 229 N HA 0.055 4.795 4.740 -0.001 0.000 0.260 229 N C 1.162 176.711 175.510 0.064 0.000 1.152 229 N CA 0.269 53.323 53.050 0.007 0.000 0.948 229 N CB 1.398 39.785 38.487 -0.166 0.000 1.111 229 N HN 0.796 nan 8.380 nan 0.000 0.485 230 G N 3.356 112.118 108.800 -0.063 0.000 2.442 230 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 230 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 230 G C 0.889 175.769 174.900 -0.033 0.000 1.141 230 G CA 0.778 45.824 45.100 -0.091 0.000 0.763 230 G HN 0.649 nan 8.290 nan 0.000 0.554 231 Y N -0.310 120.024 120.300 0.057 0.000 2.181 231 Y HA -0.044 4.506 4.550 -0.001 0.000 0.288 231 Y C 2.627 178.714 175.900 0.312 0.000 1.146 231 Y CA 0.995 59.194 58.100 0.165 0.000 1.164 231 Y CB -0.732 37.811 38.460 0.139 0.000 0.982 231 Y HN 0.301 nan 8.280 nan 0.000 0.515 232 Y N -0.459 119.990 120.300 0.247 0.000 2.181 232 Y HA -0.295 4.255 4.550 -0.001 0.000 0.288 232 Y C 2.408 178.319 175.900 0.018 0.000 1.146 232 Y CA 0.535 58.684 58.100 0.082 0.000 1.164 232 Y CB -0.180 38.301 38.460 0.036 0.000 0.982 232 Y HN 0.139 nan 8.280 nan 0.000 0.515 233 D N 0.744 121.336 120.400 0.319 0.000 2.116 233 D HA -0.189 4.450 4.640 -0.001 0.000 0.193 233 D C 2.052 178.461 176.300 0.181 0.000 0.998 233 D CA 1.058 55.247 54.000 0.315 0.000 0.836 233 D CB -0.265 40.700 40.800 0.275 0.000 0.951 233 D HN 0.156 nan 8.370 nan 0.000 0.449 234 L N 0.937 122.257 121.223 0.163 0.000 2.012 234 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 234 L C 2.394 179.430 176.870 0.277 0.000 1.073 234 L CA 1.867 56.784 54.840 0.129 0.000 0.748 234 L CB -0.568 41.451 42.059 -0.067 0.000 0.891 234 L HN 0.115 nan 8.230 nan 0.000 0.431 235 E N -0.620 119.814 120.200 0.390 0.000 2.072 235 E HA -0.197 4.153 4.350 -0.001 0.000 0.190 235 E C 2.323 179.028 176.600 0.175 0.000 0.982 235 E CA 1.101 57.696 56.400 0.325 0.000 0.803 235 E CB -0.117 29.678 29.700 0.157 0.000 0.755 235 E HN 0.531 nan 8.360 nan 0.000 0.453 236 I N 1.452 122.016 120.570 -0.010 0.000 2.361 236 I HA -0.271 3.898 4.170 -0.001 0.000 0.251 236 I C 2.298 178.409 176.117 -0.010 0.000 1.133 236 I CA 0.709 61.925 61.300 -0.139 0.000 1.413 236 I CB -0.309 37.383 38.000 -0.513 0.000 1.073 236 I HN 0.196 nan 8.210 nan 0.000 0.424 237 N N 0.257 119.000 118.700 0.071 0.000 2.166 237 N HA -0.242 4.498 4.740 -0.001 0.000 0.186 237 N C 1.955 177.528 175.510 0.104 0.000 1.019 237 N CA 1.419 54.525 53.050 0.093 0.000 0.856 237 N CB -0.177 38.373 38.487 0.105 0.000 0.993 237 N HN 0.426 nan 8.380 nan 0.000 0.426 238 Y N 1.850 122.178 120.300 0.047 0.000 2.165 238 Y HA -0.142 4.407 4.550 -0.001 0.000 0.286 238 Y C 2.176 178.082 175.900 0.010 0.000 1.155 238 Y CA 1.333 59.454 58.100 0.035 0.000 1.164 238 Y CB -0.523 37.981 38.460 0.074 0.000 0.978 238 Y HN -0.047 nan 8.280 nan 0.000 0.513 239 L N 0.280 121.426 121.223 -0.127 0.000 2.093 239 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 239 L C 2.560 179.349 176.870 -0.135 0.000 1.085 239 L CA 1.617 56.319 54.840 -0.230 0.000 0.755 239 L CB -0.507 41.516 42.059 -0.059 0.000 0.904 239 L HN 0.116 nan 8.230 nan 0.000 0.435 240 K N -0.518 119.847 120.400 -0.059 0.000 2.103 240 K HA -0.267 4.053 4.320 -0.001 0.000 0.207 240 K C 2.230 178.868 176.600 0.063 0.000 1.048 240 K CA 1.473 57.768 56.287 0.013 0.000 0.930 240 K CB -0.022 32.490 32.500 0.019 0.000 0.716 240 K HN 0.098 nan 8.250 nan 0.000 0.444 241 Q N 0.330 120.106 119.800 -0.040 0.000 2.083 241 Q HA -0.037 4.303 4.340 -0.001 0.000 0.198 241 Q C 1.775 177.734 176.000 -0.069 0.000 0.969 241 Q CA 1.154 56.929 55.803 -0.046 0.000 0.838 241 Q CB 0.107 28.791 28.738 -0.089 0.000 0.900 241 Q HN 0.194 nan 8.270 nan 0.000 0.436 242 I N -0.100 120.336 120.570 -0.223 0.000 2.286 242 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 242 I C 2.008 178.153 176.117 0.047 0.000 1.115 242 I CA 1.220 62.432 61.300 -0.145 0.000 1.392 242 I CB -1.180 36.627 38.000 -0.321 0.000 1.065 242 I HN 0.315 nan 8.210 nan 0.000 0.418 243 Y N 2.192 122.455 120.300 -0.063 0.000 2.097 243 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 243 Y C 2.755 178.664 175.900 0.014 0.000 1.152 243 Y CA 2.018 60.107 58.100 -0.018 0.000 1.136 243 Y CB -0.463 37.981 38.460 -0.027 0.000 0.975 243 Y HN 0.165 nan 8.280 nan 0.000 0.498 244 Q N -0.935 118.889 119.800 0.039 0.000 2.181 244 Q HA -0.201 4.139 4.340 -0.001 0.000 0.205 244 Q C 2.073 178.048 176.000 -0.042 0.000 0.980 244 Q CA 1.996 57.775 55.803 -0.040 0.000 0.862 244 Q CB -0.440 28.347 28.738 0.083 0.000 0.905 244 Q HN 0.617 nan 8.270 nan 0.000 0.429 245 F N 0.298 120.191 119.950 -0.096 0.000 2.163 245 F HA -0.110 4.416 4.527 -0.001 0.000 0.297 245 F C 1.515 177.256 175.800 -0.098 0.000 1.094 245 F CA 1.052 59.010 58.000 -0.070 0.000 1.290 245 F CB 0.062 39.046 39.000 -0.026 0.000 1.017 245 F HN -0.022 nan 8.300 nan 0.000 0.483 246 L N -0.259 120.904 121.223 -0.100 0.000 2.093 246 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 246 L C 2.592 179.300 176.870 -0.271 0.000 1.085 246 L CA 1.752 56.486 54.840 -0.178 0.000 0.755 246 L CB -1.525 40.482 42.059 -0.088 0.000 0.904 246 L HN 0.293 nan 8.230 nan 0.000 0.435 247 T N -2.913 111.430 114.554 -0.353 0.000 2.821 247 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 247 T C 1.022 175.579 174.700 -0.238 0.000 1.046 247 T CA 1.275 63.179 62.100 -0.326 0.000 1.139 247 T CB -0.205 68.413 68.868 -0.418 0.000 0.871 247 T HN 0.565 nan 8.240 nan 0.000 0.454 248 D N -0.360 119.890 120.400 -0.251 0.000 2.908 248 D HA 0.128 4.767 4.640 -0.001 0.000 0.361 248 D C -0.703 175.437 176.300 -0.267 0.000 1.416 248 D CA -0.740 53.140 54.000 -0.200 0.000 0.796 248 D CB -0.189 40.537 40.800 -0.122 0.000 1.185 248 D HN 0.006 nan 8.370 nan 0.000 0.451 249 K N 1.394 121.512 120.400 -0.469 0.000 4.792 249 K HA -0.245 4.075 4.320 -0.001 0.000 0.263 249 K C -0.410 175.924 176.600 -0.443 0.000 0.667 249 K CA 0.446 56.231 56.287 -0.837 0.000 0.650 249 K CB -1.103 31.084 32.500 -0.521 0.000 2.199 249 K HN 0.590 nan 8.250 nan 0.000 0.371 250 N N 1.036 119.597 118.700 -0.231 0.000 2.321 250 N HA 0.268 5.007 4.740 -0.001 0.000 0.299 250 N C 0.399 176.133 175.510 0.373 0.000 1.048 250 N CA -0.780 52.335 53.050 0.108 0.000 0.836 250 N CB 0.964 39.490 38.487 0.065 0.000 1.269 250 N HN 0.084 nan 8.380 nan 0.000 0.486 251 I N 1.912 122.636 120.570 0.258 0.000 2.353 251 I HA -0.053 4.117 4.170 -0.001 0.000 0.248 251 I C 1.080 177.312 176.117 0.192 0.000 1.119 251 I CA 1.275 62.720 61.300 0.242 0.000 1.417 251 I CB -0.247 37.842 38.000 0.149 0.000 1.078 251 I HN 0.689 nan 8.210 nan 0.000 0.421 252 D N -0.364 120.125 120.400 0.148 0.000 2.144 252 D HA -0.133 4.507 4.640 -0.001 0.000 0.199 252 D C 2.416 178.777 176.300 0.101 0.000 0.984 252 D CA 1.219 55.282 54.000 0.106 0.000 0.834 252 D CB -0.065 40.783 40.800 0.080 0.000 0.955 252 D HN 0.228 nan 8.370 nan 0.000 0.465 253 S N -0.535 115.248 115.700 0.138 0.000 2.368 253 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 253 S C 1.799 176.406 174.600 0.012 0.000 1.030 253 S CA 0.660 58.923 58.200 0.106 0.000 0.999 253 S CB -0.347 62.960 63.200 0.178 0.000 0.844 253 S HN 0.350 nan 8.310 nan 0.000 0.459 254 Y N 1.839 122.047 120.300 -0.154 0.000 2.081 254 Y HA -0.185 4.365 4.550 -0.000 0.000 0.280 254 Y C 2.253 178.029 175.900 -0.207 0.000 1.163 254 Y CA 1.476 59.308 58.100 -0.447 0.000 1.135 254 Y CB -0.416 37.601 38.460 -0.737 0.000 0.970 254 Y HN 0.128 nan 8.280 nan 0.000 0.498 255 L N 0.871 122.122 121.223 0.047 0.000 1.997 255 L HA -0.335 4.004 4.340 -0.001 0.000 0.216 255 L C 1.951 178.805 176.870 -0.026 0.000 1.074 255 L CA 2.113 56.973 54.840 0.034 0.000 0.763 255 L CB -1.458 40.645 42.059 0.074 0.000 0.890 255 L HN 0.414 nan 8.230 nan 0.000 0.434 256 N N -0.081 118.609 118.700 -0.015 0.000 2.104 256 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 256 N C 1.806 177.311 175.510 -0.008 0.000 1.024 256 N CA 1.594 54.642 53.050 -0.003 0.000 0.853 256 N CB -0.222 38.273 38.487 0.013 0.000 1.008 256 N HN 0.407 nan 8.380 nan 0.000 0.424 257 A N 0.859 123.633 122.820 -0.078 0.000 1.883 257 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 257 A C 2.545 180.178 177.584 0.081 0.000 1.186 257 A CA 1.637 53.677 52.037 0.004 0.000 0.624 257 A CB -0.932 17.915 19.000 -0.255 0.000 0.822 257 A HN 0.115 nan 8.150 nan 0.000 0.444 258 V N 0.989 120.839 119.914 -0.107 0.000 2.332 258 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 258 V C 2.456 178.563 176.094 0.021 0.000 1.055 258 V CA 2.153 64.416 62.300 -0.062 0.000 1.038 258 V CB -0.981 30.782 31.823 -0.101 0.000 0.651 258 V HN 0.640 nan 8.190 nan 0.000 0.450 259 N N 0.088 118.798 118.700 0.017 0.000 2.104 259 N HA -0.144 4.596 4.740 -0.001 0.000 0.190 259 N C 1.819 177.348 175.510 0.030 0.000 1.024 259 N CA 1.666 54.730 53.050 0.024 0.000 0.853 259 N CB -0.061 38.436 38.487 0.017 0.000 1.008 259 N HN 0.394 nan 8.380 nan 0.000 0.424 260 I N 1.047 121.659 120.570 0.069 0.000 2.202 260 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 260 I C 2.305 178.509 176.117 0.145 0.000 1.091 260 I CA 0.821 62.173 61.300 0.086 0.000 1.368 260 I CB -0.561 37.555 38.000 0.194 0.000 1.058 260 I HN 0.100 nan 8.210 nan 0.000 0.410 261 I N 1.176 121.835 120.570 0.148 0.000 2.194 261 I HA -0.382 3.788 4.170 -0.001 0.000 0.246 261 I C 2.548 178.733 176.117 0.113 0.000 1.093 261 I CA 1.636 63.027 61.300 0.153 0.000 1.355 261 I CB -0.488 37.555 38.000 0.072 0.000 1.046 261 I HN 0.386 nan 8.210 nan 0.000 0.413 262 N N 0.953 119.671 118.700 0.030 0.000 2.188 262 N HA -0.185 4.555 4.740 -0.001 0.000 0.184 262 N C 2.012 177.458 175.510 -0.106 0.000 1.018 262 N CA 1.165 54.170 53.050 -0.075 0.000 0.858 262 N CB 0.049 38.529 38.487 -0.011 0.000 0.989 262 N HN 0.193 nan 8.380 nan 0.000 0.426 263 I N 0.753 121.281 120.570 -0.071 0.000 2.226 263 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 263 I C 1.661 177.691 176.117 -0.144 0.000 1.100 263 I CA 1.003 62.226 61.300 -0.128 0.000 1.374 263 I CB -0.423 37.471 38.000 -0.177 0.000 1.057 263 I HN 0.041 nan 8.210 nan 0.000 0.413 264 F N 0.772 120.662 119.950 -0.101 0.000 2.120 264 F HA -0.295 4.231 4.527 -0.001 0.000 0.300 264 F C 2.553 178.250 175.800 -0.172 0.000 1.095 264 F CA 1.955 59.899 58.000 -0.092 0.000 1.249 264 F CB -0.702 38.254 39.000 -0.074 0.000 0.995 264 F HN 0.010 nan 8.300 nan 0.000 0.480 265 K N 0.824 121.110 120.400 -0.189 0.000 2.002 265 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 265 K C 2.134 178.636 176.600 -0.162 0.000 1.048 265 K CA 1.762 57.824 56.287 -0.374 0.000 0.930 265 K CB -0.511 31.438 32.500 -0.918 0.000 0.714 265 K HN 0.228 nan 8.250 nan 0.000 0.438 266 I N 1.660 122.152 120.570 -0.132 0.000 2.248 266 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 266 I C 2.116 178.207 176.117 -0.042 0.000 1.107 266 I CA 1.320 62.577 61.300 -0.071 0.000 1.373 266 I CB -0.294 37.667 38.000 -0.066 0.000 1.055 266 I HN 0.342 nan 8.210 nan 0.000 0.418 267 I N -2.183 118.366 120.570 -0.035 0.000 3.812 267 I HA 0.411 4.580 4.170 -0.001 0.000 0.320 267 I C 1.322 177.456 176.117 0.029 0.000 1.276 267 I CA 0.520 61.818 61.300 -0.003 0.000 1.164 267 I CB 0.071 38.069 38.000 -0.004 0.000 1.009 267 I HN 0.199 nan 8.210 nan 0.000 0.431 268 G N 1.912 110.721 108.800 0.015 0.000 2.157 268 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.248 268 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.248 268 G C 0.272 175.189 174.900 0.028 0.000 0.979 268 G CA 0.179 45.291 45.100 0.019 0.000 0.650 268 G HN 0.390 nan 8.290 nan 0.000 0.529 269 K N 1.252 121.689 120.400 0.063 0.000 2.307 269 K HA 0.513 4.833 4.320 -0.001 0.000 0.240 269 K C 1.382 177.994 176.600 0.021 0.000 1.214 269 K CA 0.064 56.382 56.287 0.051 0.000 1.149 269 K CB -0.237 32.365 32.500 0.170 0.000 1.668 269 K HN 0.477 nan 8.250 nan 0.000 0.314 270 E N 0.603 120.802 120.200 -0.002 0.000 2.106 270 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 270 E C 1.199 177.744 176.600 -0.092 0.000 0.984 270 E CA 1.303 57.710 56.400 0.012 0.000 0.806 270 E CB 0.139 29.859 29.700 0.034 0.000 0.750 270 E HN 0.649 nan 8.360 nan 0.000 0.458 271 D N 1.258 121.581 120.400 -0.130 0.000 2.160 271 D HA -0.255 4.385 4.640 -0.001 0.000 0.189 271 D C 1.893 178.035 176.300 -0.263 0.000 1.003 271 D CA 1.495 55.376 54.000 -0.197 0.000 0.846 271 D CB -0.661 40.031 40.800 -0.181 0.000 0.949 271 D HN 0.279 nan 8.370 nan 0.000 0.446 272 I N 0.163 120.564 120.570 -0.282 0.000 2.233 272 I HA -0.222 3.948 4.170 -0.001 0.000 0.243 272 I C 2.681 178.537 176.117 -0.436 0.000 1.093 272 I CA 1.039 62.066 61.300 -0.454 0.000 1.380 272 I CB -0.513 37.042 38.000 -0.742 0.000 1.067 272 I HN 0.063 nan 8.210 nan 0.000 0.413 273 H N 1.714 120.555 119.070 -0.382 0.000 2.321 273 H HA -0.276 4.279 4.556 -0.001 0.000 0.295 273 H C 2.332 177.492 175.328 -0.281 0.000 1.102 273 H CA 2.347 58.232 56.048 -0.272 0.000 1.266 273 H CB -0.217 29.455 29.762 -0.150 0.000 1.363 273 H HN 0.169 nan 8.280 nan 0.000 0.492 274 R N -0.337 119.876 120.500 -0.479 0.000 2.081 274 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 274 R C 2.370 178.374 176.300 -0.494 0.000 1.131 274 R CA 1.703 57.312 56.100 -0.818 0.000 0.960 274 R CB -0.272 29.326 30.300 -1.171 0.000 0.856 274 R HN 0.280 nan 8.270 nan 0.000 0.436 275 S N 0.809 116.271 115.700 -0.397 0.000 2.368 275 S HA -0.056 4.414 4.470 -0.001 0.000 0.225 275 S C 1.833 176.277 174.600 -0.260 0.000 1.030 275 S CA 1.194 59.217 58.200 -0.294 0.000 0.999 275 S CB -0.112 62.916 63.200 -0.286 0.000 0.844 275 S HN 0.302 nan 8.310 nan 0.000 0.459 276 L N 0.676 121.691 121.223 -0.347 0.000 2.109 276 L HA -0.009 4.331 4.340 -0.001 0.000 0.207 276 L C 2.320 179.056 176.870 -0.224 0.000 1.086 276 L CA 0.578 55.186 54.840 -0.387 0.000 0.760 276 L CB -0.623 41.053 42.059 -0.639 0.000 0.910 276 L HN 0.179 nan 8.230 nan 0.000 0.437 277 V N 0.231 120.024 119.914 -0.202 0.000 2.287 277 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 277 V C 2.435 178.570 176.094 0.068 0.000 1.053 277 V CA 1.922 64.188 62.300 -0.057 0.000 1.027 277 V CB -0.346 31.442 31.823 -0.060 0.000 0.646 277 V HN 0.452 nan 8.190 nan 0.000 0.447 278 E N -0.461 119.774 120.200 0.058 0.000 2.051 278 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 278 E C 2.257 178.925 176.600 0.113 0.000 0.991 278 E CA 1.594 58.089 56.400 0.159 0.000 0.799 278 E CB -0.128 29.610 29.700 0.062 0.000 0.748 278 E HN 0.684 nan 8.360 nan 0.000 0.449 279 E N 0.708 120.929 120.200 0.036 0.000 2.038 279 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 279 E C 2.203 178.856 176.600 0.089 0.000 1.000 279 E CA 0.730 57.164 56.400 0.056 0.000 0.803 279 E CB -0.160 29.575 29.700 0.059 0.000 0.750 279 E HN 0.187 nan 8.360 nan 0.000 0.448 280 L N 1.262 122.545 121.223 0.099 0.000 2.042 280 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 280 L C 2.151 179.065 176.870 0.072 0.000 1.076 280 L CA 1.875 56.773 54.840 0.096 0.000 0.749 280 L CB -0.896 41.207 42.059 0.074 0.000 0.893 280 L HN 0.219 nan 8.230 nan 0.000 0.432 281 T N 0.222 114.817 114.554 0.068 0.000 2.684 281 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 281 T C 1.895 176.600 174.700 0.009 0.000 1.036 281 T CA 1.486 63.592 62.100 0.010 0.000 1.148 281 T CB 0.006 68.826 68.868 -0.080 0.000 0.863 281 T HN 0.366 nan 8.240 nan 0.000 0.436 282 K N 0.542 120.972 120.400 0.049 0.000 2.025 282 K HA 0.017 4.337 4.320 -0.001 0.000 0.207 282 K C 2.273 178.910 176.600 0.062 0.000 1.049 282 K CA 1.141 57.459 56.287 0.053 0.000 0.933 282 K CB -0.468 32.075 32.500 0.070 0.000 0.714 282 K HN 0.352 nan 8.250 nan 0.000 0.438 283 I N 1.018 121.631 120.570 0.072 0.000 2.208 283 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 283 I C 2.544 178.730 176.117 0.115 0.000 1.097 283 I CA 1.065 62.416 61.300 0.085 0.000 1.363 283 I CB -0.271 37.777 38.000 0.080 0.000 1.051 283 I HN 0.054 nan 8.210 nan 0.000 0.413 284 S N 0.215 115.984 115.700 0.115 0.000 2.345 284 S HA -0.159 4.310 4.470 -0.001 0.000 0.220 284 S C 2.302 177.010 174.600 0.180 0.000 1.031 284 S CA 1.340 59.638 58.200 0.162 0.000 0.996 284 S CB -0.392 62.903 63.200 0.157 0.000 0.882 284 S HN 0.520 nan 8.310 nan 0.000 0.445 285 A N 1.809 124.690 122.820 0.102 0.000 1.884 285 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 285 A C 2.049 179.686 177.584 0.090 0.000 1.197 285 A CA 1.817 53.898 52.037 0.074 0.000 0.637 285 A CB -0.656 18.357 19.000 0.023 0.000 0.827 285 A HN 0.445 nan 8.150 nan 0.000 0.450 286 K N -0.609 119.844 120.400 0.088 0.000 2.044 286 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 286 K C 1.221 177.886 176.600 0.108 0.000 1.049 286 K CA 1.496 57.833 56.287 0.082 0.000 0.927 286 K CB -0.190 32.355 32.500 0.075 0.000 0.713 286 K HN 0.459 nan 8.250 nan 0.000 0.443 287 E N 1.104 121.406 120.200 0.169 0.000 2.463 287 E HA -0.010 4.340 4.350 -0.001 0.000 0.191 287 E C -0.494 176.266 176.600 0.266 0.000 1.083 287 E CA 0.102 56.641 56.400 0.232 0.000 0.872 287 E CB 0.154 30.061 29.700 0.346 0.000 0.966 287 E HN 0.091 nan 8.360 nan 0.000 0.491 288 K N -0.140 120.361 120.400 0.169 0.000 4.868 288 K HA -0.195 4.125 4.320 -0.001 0.000 0.324 288 K C -0.648 175.965 176.600 0.022 0.000 0.971 288 K CA 0.636 56.962 56.287 0.065 0.000 1.034 288 K CB -1.959 30.534 32.500 -0.012 0.000 1.672 288 K HN 0.202 nan 8.250 nan 0.000 0.426 289 F N -0.768 119.186 119.950 0.006 0.000 2.704 289 F HA 0.115 4.642 4.527 -0.000 0.000 0.312 289 F C -0.275 175.517 175.800 -0.013 0.000 1.108 289 F CA -0.671 57.325 58.000 -0.007 0.000 1.005 289 F CB 1.715 40.724 39.000 0.016 0.000 1.277 289 F HN 0.125 nan 8.300 nan 0.000 0.445 290 T N 2.860 117.608 114.554 0.323 0.000 2.772 290 T HA 0.562 4.911 4.350 -0.001 0.000 0.288 290 T C -2.701 172.112 174.700 0.188 0.000 0.994 290 T CA -1.745 60.455 62.100 0.167 0.000 0.951 290 T CB 1.318 70.230 68.868 0.075 0.000 0.933 290 T HN 0.144 nan 8.240 nan 0.000 0.447 291 P HA 0.398 nan 4.420 nan 0.000 0.274 291 P C -2.721 174.674 177.300 0.158 0.000 1.256 291 P CA -1.874 61.353 63.100 0.212 0.000 0.795 291 P CB -0.679 31.132 31.700 0.186 0.000 1.038 292 P HA 0.020 nan 4.420 nan 0.000 0.266 292 P C 1.035 178.392 177.300 0.095 0.000 1.193 292 P CA 0.138 63.316 63.100 0.131 0.000 0.770 292 P CB 0.408 32.194 31.700 0.144 0.000 0.836 293 K N 2.784 123.222 120.400 0.063 0.000 2.097 293 K HA -0.198 4.122 4.320 -0.001 0.000 0.206 293 K C 1.606 178.215 176.600 0.016 0.000 1.049 293 K CA 1.351 57.657 56.287 0.031 0.000 0.933 293 K CB -0.022 32.487 32.500 0.016 0.000 0.717 293 K HN 0.470 nan 8.250 nan 0.000 0.442 294 E N 0.486 120.709 120.200 0.038 0.000 2.108 294 E HA -0.255 4.094 4.350 -0.001 0.000 0.203 294 E C 2.059 178.728 176.600 0.115 0.000 1.022 294 E CA 2.023 58.453 56.400 0.051 0.000 0.823 294 E CB -0.859 28.917 29.700 0.127 0.000 0.744 294 E HN 0.397 nan 8.360 nan 0.000 0.456 295 V N 0.893 120.923 119.914 0.192 0.000 2.725 295 V HA -0.060 4.060 4.120 -0.001 0.000 0.247 295 V C 2.305 178.521 176.094 0.202 0.000 1.058 295 V CA 1.891 64.365 62.300 0.291 0.000 1.080 295 V CB -0.533 31.416 31.823 0.209 0.000 0.713 295 V HN 0.346 nan 8.190 nan 0.000 0.465 296 T N 0.037 114.655 114.554 0.107 0.000 3.023 296 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 296 T C 1.870 176.601 174.700 0.052 0.000 1.093 296 T CA 1.579 63.729 62.100 0.083 0.000 1.129 296 T CB -0.441 68.438 68.868 0.017 0.000 0.899 296 T HN 0.694 nan 8.240 nan 0.000 0.491 297 M N 0.881 120.452 119.600 -0.047 0.000 2.108 297 M HA -0.054 4.425 4.480 -0.001 0.000 0.261 297 M C 1.857 178.019 176.300 -0.230 0.000 1.066 297 M CA 1.689 56.886 55.300 -0.171 0.000 1.107 297 M CB -1.173 31.253 32.600 -0.291 0.000 1.356 297 M HN 0.218 nan 8.290 nan 0.000 0.406 298 Y N -1.415 118.816 120.300 -0.115 0.000 2.314 298 Y HA -0.140 4.410 4.550 -0.000 0.000 0.293 298 Y C 2.373 178.010 175.900 -0.438 0.000 1.129 298 Y CA 1.432 59.302 58.100 -0.383 0.000 1.201 298 Y CB -0.639 37.665 38.460 -0.261 0.000 0.999 298 Y HN 0.414 nan 8.280 nan 0.000 0.541 299 Y N 1.264 121.539 120.300 -0.041 0.000 2.314 299 Y HA -0.161 4.389 4.550 -0.001 0.000 0.293 299 Y C 2.399 178.296 175.900 -0.005 0.000 1.129 299 Y CA 1.280 59.406 58.100 0.043 0.000 1.201 299 Y CB -0.320 38.183 38.460 0.071 0.000 0.999 299 Y HN 0.110 nan 8.280 nan 0.000 0.541 300 E N 0.972 121.284 120.200 0.186 0.000 2.085 300 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 300 E C 1.261 177.843 176.600 -0.030 0.000 0.994 300 E CA 1.914 58.379 56.400 0.109 0.000 0.801 300 E CB -0.286 29.441 29.700 0.046 0.000 0.743 300 E HN 0.762 nan 8.360 nan 0.000 0.453 301 N N -0.787 117.846 118.700 -0.111 0.000 2.405 301 N HA -0.097 4.643 4.740 -0.001 0.000 0.175 301 N C 1.713 177.189 175.510 -0.057 0.000 1.051 301 N CA 0.615 53.603 53.050 -0.103 0.000 0.899 301 N CB -1.159 37.262 38.487 -0.111 0.000 1.000 301 N HN 0.299 nan 8.380 nan 0.000 0.451 302 Y N 1.242 121.488 120.300 -0.090 0.000 2.403 302 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 302 Y C 1.106 176.890 175.900 -0.194 0.000 1.143 302 Y CA 0.136 58.154 58.100 -0.136 0.000 1.257 302 Y CB 0.118 38.480 38.460 -0.164 0.000 0.984 302 Y HN -0.045 nan 8.280 nan 0.000 0.550 303 V N 0.000 119.837 119.914 -0.128 0.000 2.409 303 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 303 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 303 V CB 0.000 31.714 31.823 -0.181 0.000 1.184 303 V HN 0.000 nan 8.190 nan 0.000 0.556