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 1t64_1_A DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS QEGDDDHPDS IEYGLGYDCP ATEGIFDYAA DATA SEQUENCE AIGGATITAA QCLIDGMCKV AINWSGGWHH AKKDEASGFC YLNDAVLGIL DATA SEQUENCE RLRRKFERIL YVDLDLHHGD GVEDAFSFTS KVMTVSLHKF SPGFFPGTGD DATA SEQUENCE VSDVGLGKGR YYSVNVPIQD GIQDEKYYQI CESVLKEVYQ AFNPKAVVLQ DATA SEQUENCE LGADTIAGDP MCSFNMTPVG IGKCLKYILQ WQLATLILGG GGYNLANTAR DATA SEQUENCE CWTYLTGVIL GKTLSSEIPD HEFFTAYGPD YVLEITPSCR PDRNEPHRIQ DATA SEQUENCE QILNYIKGNL KHVV 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.871 176.870 0.001 0.000 1.165 14 L CA 0.000 54.843 54.840 0.005 0.000 0.813 14 L CB 0.000 42.061 42.059 0.003 0.000 0.961 15 V N 0.677 120.594 119.914 0.004 0.000 2.715 15 V HA 0.430 4.550 4.120 -0.000 0.000 0.299 15 V C -2.304 173.795 176.094 0.009 0.000 1.054 15 V CA -1.343 60.959 62.300 0.004 0.000 1.077 15 V CB 0.036 31.863 31.823 0.007 0.000 0.972 15 V HN 0.060 nan 8.190 nan 0.000 0.484 16 P HA 0.218 nan 4.420 nan 0.000 0.269 16 P C -0.362 176.961 177.300 0.039 0.000 1.209 16 P CA -0.119 62.985 63.100 0.007 0.000 0.776 16 P CB 0.645 32.341 31.700 -0.006 0.000 0.876 17 V N 4.057 123.991 119.914 0.033 0.000 2.530 17 V HA 0.099 4.219 4.120 -0.000 0.000 0.282 17 V C -0.309 175.855 176.094 0.116 0.000 1.048 17 V CA -0.046 62.291 62.300 0.062 0.000 0.997 17 V CB -0.008 31.828 31.823 0.021 0.000 0.987 17 V HN 0.450 nan 8.190 nan 0.000 0.477 18 Y N 5.796 126.108 120.300 0.019 0.000 2.345 18 Y HA 0.495 5.045 4.550 -0.000 0.000 0.331 18 Y C -0.029 175.923 175.900 0.088 0.000 0.959 18 Y CA -1.204 56.925 58.100 0.048 0.000 1.204 18 Y CB 0.959 39.493 38.460 0.124 0.000 1.135 18 Y HN 0.421 nan 8.280 nan 0.000 0.477 19 I N 7.978 128.411 120.570 -0.229 0.000 2.363 19 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 19 I C -0.796 175.130 176.117 -0.319 0.000 1.075 19 I CA 0.120 61.268 61.300 -0.253 0.000 1.333 19 I CB -0.441 37.411 38.000 -0.248 0.000 1.415 19 I HN 0.674 nan 8.210 nan 0.000 0.502 20 Y N 5.977 126.063 120.300 -0.357 0.000 2.521 20 Y HA 0.504 5.053 4.550 -0.000 0.000 0.328 20 Y C -0.983 174.851 175.900 -0.111 0.000 1.151 20 Y CA -0.924 57.017 58.100 -0.265 0.000 1.054 20 Y CB 1.620 39.803 38.460 -0.462 0.000 1.338 20 Y HN 0.604 nan 8.280 nan 0.000 0.453 21 S N 5.167 120.183 115.700 -1.140 0.000 2.550 21 S HA 0.531 5.001 4.470 -0.000 0.000 0.270 21 S C -2.902 171.016 174.600 -1.138 0.000 1.145 21 S CA -1.278 56.252 58.200 -1.117 0.000 0.852 21 S CB 2.525 65.483 63.200 -0.404 0.000 1.119 21 S HN 0.368 nan 8.310 nan 0.000 0.465 22 P HA -0.093 nan 4.420 nan 0.000 0.216 22 P C 0.912 178.138 177.300 -0.122 0.000 1.150 22 P CA 1.474 64.445 63.100 -0.215 0.000 0.837 22 P CB -0.003 31.686 31.700 -0.019 0.000 0.786 23 E N -0.964 119.166 120.200 -0.117 0.000 2.077 23 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 23 E C 2.172 178.769 176.600 -0.005 0.000 0.989 23 E CA 1.074 57.448 56.400 -0.043 0.000 0.800 23 E CB -1.232 28.447 29.700 -0.035 0.000 0.746 23 E HN 0.398 nan 8.360 nan 0.000 0.452 24 Y N 0.198 120.387 120.300 -0.184 0.000 2.200 24 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 24 Y C 2.067 177.927 175.900 -0.066 0.000 1.137 24 Y CA 0.902 58.917 58.100 -0.142 0.000 1.163 24 Y CB 0.049 38.389 38.460 -0.199 0.000 0.988 24 Y HN -0.122 nan 8.280 nan 0.000 0.518 25 V N -0.656 119.158 119.914 -0.167 0.000 2.358 25 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 25 V C 2.587 178.648 176.094 -0.055 0.000 1.047 25 V CA 2.017 64.244 62.300 -0.121 0.000 1.035 25 V CB -0.760 31.115 31.823 0.087 0.000 0.658 25 V HN 0.501 nan 8.190 nan 0.000 0.452 26 S N -0.672 115.019 115.700 -0.014 0.000 2.359 26 S HA -0.286 4.184 4.470 -0.000 0.000 0.224 26 S C 2.001 176.606 174.600 0.008 0.000 1.035 26 S CA 2.359 60.570 58.200 0.018 0.000 1.018 26 S CB -0.307 62.907 63.200 0.025 0.000 0.876 26 S HN 0.454 nan 8.310 nan 0.000 0.448 27 M N 1.208 120.800 119.600 -0.014 0.000 2.117 27 M HA -0.008 4.472 4.480 -0.000 0.000 0.262 27 M C 2.173 178.510 176.300 0.061 0.000 1.065 27 M CA 1.610 56.919 55.300 0.015 0.000 1.114 27 M CB -1.270 31.338 32.600 0.014 0.000 1.361 27 M HN 0.477 nan 8.290 nan 0.000 0.408 28 C N 0.667 119.925 119.300 -0.071 0.000 2.419 28 C HA -0.079 4.381 4.460 -0.000 0.000 0.283 28 C C 1.508 176.592 174.990 0.156 0.000 1.373 28 C CA 0.841 59.884 59.018 0.042 0.000 1.781 28 C CB -1.332 26.283 27.740 -0.209 0.000 1.886 28 C HN 0.510 nan 8.230 nan 0.000 0.520 29 D N 0.079 120.517 120.400 0.064 0.000 2.388 29 D HA 0.048 4.688 4.640 -0.000 0.000 0.221 29 D C 1.692 178.006 176.300 0.024 0.000 1.133 29 D CA 0.359 54.387 54.000 0.046 0.000 0.831 29 D CB 0.013 40.844 40.800 0.052 0.000 0.962 29 D HN 0.603 nan 8.370 nan 0.000 0.502 30 S N -0.931 114.785 115.700 0.027 0.000 2.535 30 S HA 0.143 4.613 4.470 -0.000 0.000 0.214 30 S C 0.850 175.424 174.600 -0.044 0.000 0.980 30 S CA -0.345 57.857 58.200 0.004 0.000 0.907 30 S CB 0.105 63.319 63.200 0.023 0.000 0.790 30 S HN 0.065 nan 8.310 nan 0.000 0.510 31 L N 2.566 123.726 121.223 -0.106 0.000 2.331 31 L HA 0.567 4.907 4.340 -0.000 0.000 0.278 31 L C 0.742 177.551 176.870 -0.102 0.000 1.106 31 L CA -0.703 54.043 54.840 -0.157 0.000 0.824 31 L CB 0.625 42.498 42.059 -0.310 0.000 1.142 31 L HN 0.216 nan 8.230 nan 0.000 0.443 32 A N 2.867 125.642 122.820 -0.076 0.000 2.531 32 A HA 0.397 4.717 4.320 -0.000 0.000 0.236 32 A C 1.163 178.716 177.584 -0.051 0.000 1.062 32 A CA 0.684 52.692 52.037 -0.048 0.000 0.760 32 A CB 0.272 19.252 19.000 -0.033 0.000 0.995 32 A HN 1.010 nan 8.150 nan 0.000 0.501 33 K N 0.811 121.187 120.400 -0.040 0.000 3.507 33 K HA -0.254 4.066 4.320 -0.000 0.000 0.287 33 K C 0.284 176.843 176.600 -0.068 0.000 0.922 33 K CA 2.027 58.289 56.287 -0.041 0.000 1.216 33 K CB -2.840 29.644 32.500 -0.028 0.000 1.428 33 K HN 1.048 nan 8.250 nan 0.000 0.453 34 I N 2.645 123.159 120.570 -0.093 0.000 2.517 34 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 34 I C -1.725 174.332 176.117 -0.100 0.000 1.106 34 I CA -1.713 59.507 61.300 -0.134 0.000 1.402 34 I CB 1.115 39.004 38.000 -0.184 0.000 1.399 34 I HN 0.263 nan 8.210 nan 0.000 0.535 35 P HA 0.067 nan 4.420 nan 0.000 0.269 35 P C -0.856 176.416 177.300 -0.046 0.000 1.215 35 P CA -0.362 62.701 63.100 -0.061 0.000 0.780 35 P CB 0.384 32.048 31.700 -0.060 0.000 0.898 36 K N 2.150 122.526 120.400 -0.040 0.000 2.333 36 K HA 0.140 4.460 4.320 -0.000 0.000 0.241 36 K C 1.200 177.763 176.600 -0.062 0.000 1.193 36 K CA -0.035 56.236 56.287 -0.027 0.000 1.142 36 K CB 0.126 32.626 32.500 -0.000 0.000 1.731 36 K HN 0.332 nan 8.250 nan 0.000 0.344 37 R N 1.035 121.525 120.500 -0.016 0.000 2.127 37 R HA -0.027 4.313 4.340 -0.000 0.000 0.217 37 R C 1.907 178.241 176.300 0.057 0.000 1.074 37 R CA 1.029 57.122 56.100 -0.011 0.000 0.991 37 R CB 0.093 30.425 30.300 0.053 0.000 0.895 37 R HN 0.501 nan 8.270 nan 0.000 0.450 38 A N -0.041 122.849 122.820 0.116 0.000 1.908 38 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 38 A C 2.106 179.814 177.584 0.206 0.000 1.181 38 A CA 1.988 54.131 52.037 0.177 0.000 0.627 38 A CB -0.755 18.305 19.000 0.099 0.000 0.818 38 A HN 0.403 nan 8.150 nan 0.000 0.445 39 S N -1.133 114.658 115.700 0.152 0.000 2.383 39 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 39 S C 2.106 176.824 174.600 0.197 0.000 1.026 39 S CA 1.573 59.926 58.200 0.255 0.000 0.981 39 S CB -0.433 62.953 63.200 0.310 0.000 0.818 39 S HN 0.534 nan 8.310 nan 0.000 0.472 40 M N 0.441 119.931 119.600 -0.183 0.000 2.080 40 M HA -0.101 4.379 4.480 -0.000 0.000 0.260 40 M C 2.111 178.484 176.300 0.122 0.000 1.068 40 M CA 1.479 56.630 55.300 -0.249 0.000 1.109 40 M CB -0.549 31.809 32.600 -0.402 0.000 1.342 40 M HN 0.233 nan 8.290 nan 0.000 0.405 41 V N -0.577 119.423 119.914 0.145 0.000 2.261 41 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 41 V C 2.280 178.528 176.094 0.256 0.000 1.047 41 V CA 2.471 64.894 62.300 0.206 0.000 1.015 41 V CB -1.036 30.978 31.823 0.319 0.000 0.642 41 V HN 0.505 nan 8.190 nan 0.000 0.446 42 H N 0.532 119.759 119.070 0.261 0.000 2.353 42 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 42 H C 2.378 177.785 175.328 0.132 0.000 1.090 42 H CA 2.078 58.273 56.048 0.246 0.000 1.327 42 H CB -0.204 29.705 29.762 0.246 0.000 1.383 42 H HN 0.360 nan 8.280 nan 0.000 0.508 43 S N -0.071 115.702 115.700 0.121 0.000 2.382 43 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 43 S C 2.071 176.627 174.600 -0.073 0.000 1.027 43 S CA 1.113 59.380 58.200 0.112 0.000 0.991 43 S CB -0.361 63.184 63.200 0.574 0.000 0.823 43 S HN 0.341 nan 8.310 nan 0.000 0.469 44 L N 1.701 122.898 121.223 -0.043 0.000 2.072 44 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 44 L C 1.903 178.728 176.870 -0.075 0.000 1.079 44 L CA 1.416 56.131 54.840 -0.208 0.000 0.752 44 L CB -0.513 41.522 42.059 -0.040 0.000 0.906 44 L HN 0.267 nan 8.230 nan 0.000 0.436 45 I N -0.488 120.038 120.570 -0.074 0.000 2.208 45 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 45 I C 2.511 178.541 176.117 -0.145 0.000 1.097 45 I CA 1.751 63.000 61.300 -0.085 0.000 1.363 45 I CB -0.368 37.568 38.000 -0.107 0.000 1.051 45 I HN 0.437 nan 8.210 nan 0.000 0.413 46 E N 1.348 121.310 120.200 -0.397 0.000 2.110 46 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 46 E C 2.242 178.735 176.600 -0.178 0.000 0.988 46 E CA 1.226 57.323 56.400 -0.505 0.000 0.804 46 E CB -0.005 29.181 29.700 -0.856 0.000 0.745 46 E HN 0.487 nan 8.360 nan 0.000 0.458 47 A N 0.023 122.717 122.820 -0.209 0.000 1.972 47 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 47 A C 1.533 178.972 177.584 -0.241 0.000 1.169 47 A CA 1.094 52.984 52.037 -0.244 0.000 0.635 47 A CB -0.640 18.067 19.000 -0.489 0.000 0.810 47 A HN 0.431 nan 8.150 nan 0.000 0.446 48 Y N -1.421 118.800 120.300 -0.131 0.000 2.490 48 Y HA 0.335 4.885 4.550 -0.000 0.000 0.281 48 Y C 1.642 177.520 175.900 -0.037 0.000 1.174 48 Y CA 0.262 58.312 58.100 -0.082 0.000 1.295 48 Y CB -0.025 38.380 38.460 -0.092 0.000 1.062 48 Y HN 0.501 nan 8.280 nan 0.000 0.522 49 A N -0.488 122.412 122.820 0.133 0.000 2.847 49 A HA -0.261 4.059 4.320 -0.000 0.000 0.263 49 A C 1.280 178.907 177.584 0.073 0.000 1.391 49 A CA 1.199 53.321 52.037 0.142 0.000 0.866 49 A CB -2.174 16.845 19.000 0.032 0.000 1.057 49 A HN 0.530 nan 8.150 nan 0.000 0.673 50 L N -1.292 119.994 121.223 0.105 0.000 2.201 50 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 50 L C 2.382 179.221 176.870 -0.052 0.000 1.105 50 L CA 1.817 56.653 54.840 -0.007 0.000 0.775 50 L CB -0.853 41.178 42.059 -0.046 0.000 0.913 50 L HN 0.933 nan 8.230 nan 0.000 0.440 51 H N -0.529 118.429 119.070 -0.188 0.000 2.422 51 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 51 H C 1.755 177.074 175.328 -0.014 0.000 1.098 51 H CA 0.802 56.769 56.048 -0.135 0.000 1.315 51 H CB -0.199 29.532 29.762 -0.051 0.000 1.382 51 H HN 0.114 nan 8.280 nan 0.000 0.523 52 K N 0.679 120.779 120.400 -0.499 0.000 2.442 52 K HA -0.066 4.254 4.320 -0.000 0.000 0.198 52 K C 1.298 177.816 176.600 -0.136 0.000 1.042 52 K CA 0.803 56.891 56.287 -0.332 0.000 0.958 52 K CB 0.108 32.412 32.500 -0.326 0.000 0.766 52 K HN 0.644 nan 8.250 nan 0.000 0.474 53 Q N -0.515 119.226 119.800 -0.097 0.000 2.282 53 Q HA 0.270 4.610 4.340 -0.000 0.000 0.206 53 Q C 0.236 176.221 176.000 -0.025 0.000 0.878 53 Q CA -0.048 55.723 55.803 -0.053 0.000 0.944 53 Q CB 0.539 29.246 28.738 -0.051 0.000 1.100 53 Q HN 0.188 nan 8.270 nan 0.000 0.509 54 M N -0.248 119.349 119.600 -0.005 0.000 2.690 54 M HA 0.397 4.877 4.480 -0.000 0.000 0.302 54 M C -0.585 175.766 176.300 0.085 0.000 1.234 54 M CA -0.803 54.523 55.300 0.044 0.000 0.853 54 M CB 2.486 35.123 32.600 0.062 0.000 1.748 54 M HN -0.173 nan 8.290 nan 0.000 0.469 55 R N 1.861 122.419 120.500 0.097 0.000 2.220 55 R HA 0.453 4.793 4.340 -0.000 0.000 0.340 55 R C -1.245 175.148 176.300 0.154 0.000 1.076 55 R CA -0.229 55.931 56.100 0.100 0.000 0.920 55 R CB 0.010 30.349 30.300 0.065 0.000 1.062 55 R HN 0.606 nan 8.270 nan 0.000 0.469 56 I N 5.209 125.893 120.570 0.191 0.000 2.436 56 I HA 0.077 4.247 4.170 -0.000 0.000 0.289 56 I C -0.336 175.867 176.117 0.143 0.000 1.083 56 I CA -0.242 61.210 61.300 0.253 0.000 1.372 56 I CB 1.233 39.437 38.000 0.341 0.000 1.408 56 I HN 0.259 nan 8.210 nan 0.000 0.516 57 V N 7.432 127.397 119.914 0.085 0.000 2.448 57 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 57 V C 0.153 176.216 176.094 -0.051 0.000 1.025 57 V CA -1.053 61.254 62.300 0.011 0.000 0.859 57 V CB 1.665 33.481 31.823 -0.011 0.000 0.988 57 V HN 0.614 nan 8.190 nan 0.000 0.431 58 K N 6.222 126.585 120.400 -0.062 0.000 2.368 58 K HA 0.291 4.611 4.320 -0.000 0.000 0.282 58 K C -2.405 174.094 176.600 -0.169 0.000 1.035 58 K CA -1.234 54.976 56.287 -0.128 0.000 0.973 58 K CB 0.595 33.037 32.500 -0.097 0.000 0.957 58 K HN 0.408 nan 8.250 nan 0.000 0.474 59 P HA 0.082 nan 4.420 nan 0.000 0.279 59 P C -0.461 176.713 177.300 -0.211 0.000 1.239 59 P CA -0.271 62.642 63.100 -0.311 0.000 0.789 59 P CB 0.658 31.989 31.700 -0.614 0.000 0.933 60 K N 2.101 122.406 120.400 -0.157 0.000 2.168 60 K HA 0.338 4.658 4.320 -0.000 0.000 0.258 60 K C -0.011 176.519 176.600 -0.117 0.000 1.010 60 K CA -0.517 55.705 56.287 -0.108 0.000 0.929 60 K CB 0.035 32.492 32.500 -0.073 0.000 0.998 60 K HN 0.384 nan 8.250 nan 0.000 0.479 61 V N 1.515 121.380 119.914 -0.081 0.000 2.465 61 V HA 0.508 4.628 4.120 -0.000 0.000 0.279 61 V C 0.884 176.940 176.094 -0.062 0.000 1.045 61 V CA -0.926 61.329 62.300 -0.075 0.000 0.938 61 V CB 0.985 32.775 31.823 -0.055 0.000 0.986 61 V HN 1.071 nan 8.190 nan 0.000 0.467 62 A N 4.494 127.272 122.820 -0.071 0.000 2.477 62 A HA 0.475 4.795 4.320 -0.000 0.000 0.246 62 A C 0.787 178.353 177.584 -0.030 0.000 1.078 62 A CA 0.124 52.135 52.037 -0.044 0.000 0.770 62 A CB 0.041 19.019 19.000 -0.037 0.000 1.011 62 A HN 1.106 nan 8.150 nan 0.000 0.494 63 S N 2.610 118.315 115.700 0.008 0.000 2.632 63 S HA 0.315 4.785 4.470 -0.000 0.000 0.267 63 S C 1.126 175.768 174.600 0.071 0.000 1.276 63 S CA 0.101 58.324 58.200 0.038 0.000 0.998 63 S CB 0.500 63.723 63.200 0.038 0.000 0.953 63 S HN 0.758 nan 8.310 nan 0.000 0.547 64 M N 0.971 120.640 119.600 0.116 0.000 2.082 64 M HA -0.139 4.341 4.480 -0.000 0.000 0.258 64 M C 2.057 178.426 176.300 0.115 0.000 1.069 64 M CA 2.009 57.402 55.300 0.154 0.000 1.102 64 M CB -1.195 31.487 32.600 0.136 0.000 1.336 64 M HN 0.966 nan 8.290 nan 0.000 0.404 65 E N -0.397 119.853 120.200 0.084 0.000 2.058 65 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 65 E C 1.858 178.509 176.600 0.085 0.000 0.997 65 E CA 1.766 58.211 56.400 0.075 0.000 0.801 65 E CB -0.163 29.570 29.700 0.055 0.000 0.746 65 E HN 0.690 nan 8.360 nan 0.000 0.450 66 E N -0.181 120.066 120.200 0.078 0.000 2.110 66 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 66 E C 2.172 178.846 176.600 0.124 0.000 0.988 66 E CA 1.309 57.759 56.400 0.084 0.000 0.804 66 E CB -0.061 29.674 29.700 0.058 0.000 0.745 66 E HN 0.364 nan 8.360 nan 0.000 0.458 67 M N 0.083 119.766 119.600 0.138 0.000 2.254 67 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 67 M C 2.309 178.768 176.300 0.266 0.000 1.066 67 M CA 0.953 56.383 55.300 0.217 0.000 1.123 67 M CB -0.003 32.701 32.600 0.173 0.000 1.388 67 M HN 0.055 nan 8.290 nan 0.000 0.425 68 A N 0.378 123.311 122.820 0.190 0.000 2.248 68 A HA 0.004 4.324 4.320 -0.000 0.000 0.210 68 A C 2.203 179.866 177.584 0.131 0.000 1.174 68 A CA 1.736 53.867 52.037 0.157 0.000 0.750 68 A CB -1.415 17.654 19.000 0.114 0.000 0.780 68 A HN 0.590 nan 8.150 nan 0.000 0.478 69 T N -2.055 112.589 114.554 0.150 0.000 2.803 69 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 69 T C 1.567 176.381 174.700 0.190 0.000 1.052 69 T CA 1.901 64.089 62.100 0.146 0.000 1.136 69 T CB -0.284 68.671 68.868 0.144 0.000 0.864 69 T HN 0.466 nan 8.240 nan 0.000 0.467 70 F N -0.028 119.917 119.950 -0.008 0.000 2.549 70 F HA 0.288 4.815 4.527 -0.000 0.000 0.275 70 F C 0.668 176.371 175.800 -0.161 0.000 0.990 70 F CA -0.944 56.973 58.000 -0.138 0.000 1.274 70 F CB 0.369 39.217 39.000 -0.254 0.000 1.064 70 F HN 0.116 nan 8.300 nan 0.000 0.715 71 H N 1.688 120.709 119.070 -0.082 0.000 2.629 71 H HA 0.229 4.785 4.556 -0.000 0.000 0.357 71 H C 0.465 175.772 175.328 -0.035 0.000 1.121 71 H CA 0.675 56.643 56.048 -0.133 0.000 1.406 71 H CB 0.823 30.688 29.762 0.171 0.000 1.456 71 H HN 0.155 nan 8.280 nan 0.000 0.579 72 T N -0.350 114.262 114.554 0.097 0.000 2.860 72 T HA -0.020 4.330 4.350 -0.000 0.000 0.299 72 T C 1.015 175.794 174.700 0.132 0.000 1.045 72 T CA -0.813 61.340 62.100 0.087 0.000 1.071 72 T CB 0.845 69.756 68.868 0.073 0.000 0.985 72 T HN 0.372 nan 8.240 nan 0.000 0.537 73 D N 1.609 122.059 120.400 0.084 0.000 2.092 73 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 73 D C 2.399 178.724 176.300 0.042 0.000 0.994 73 D CA 1.934 55.970 54.000 0.060 0.000 0.828 73 D CB -0.891 39.935 40.800 0.044 0.000 0.963 73 D HN 0.779 nan 8.370 nan 0.000 0.450 74 A N 0.064 122.926 122.820 0.071 0.000 1.908 74 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 74 A C 2.248 179.802 177.584 -0.050 0.000 1.181 74 A CA 1.607 53.691 52.037 0.079 0.000 0.627 74 A CB -1.108 18.006 19.000 0.190 0.000 0.818 74 A HN 0.370 nan 8.150 nan 0.000 0.445 75 Y N 0.366 120.561 120.300 -0.175 0.000 2.200 75 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 75 Y C 1.947 177.708 175.900 -0.232 0.000 1.137 75 Y CA 1.653 59.504 58.100 -0.415 0.000 1.163 75 Y CB -0.365 38.009 38.460 -0.143 0.000 0.988 75 Y HN 0.209 nan 8.280 nan 0.000 0.518 76 L N -0.204 120.899 121.223 -0.199 0.000 2.046 76 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 76 L C 2.499 179.212 176.870 -0.262 0.000 1.077 76 L CA 1.708 56.441 54.840 -0.178 0.000 0.747 76 L CB -0.604 41.495 42.059 0.067 0.000 0.896 76 L HN 0.249 nan 8.230 nan 0.000 0.432 77 Q N -1.201 118.467 119.800 -0.219 0.000 2.124 77 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 77 Q C 2.078 177.894 176.000 -0.307 0.000 0.977 77 Q CA 1.723 57.374 55.803 -0.252 0.000 0.850 77 Q CB -0.166 28.489 28.738 -0.137 0.000 0.901 77 Q HN 0.498 nan 8.270 nan 0.000 0.429 78 H N -0.153 118.670 119.070 -0.411 0.000 2.326 78 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 78 H C 1.725 176.802 175.328 -0.419 0.000 1.081 78 H CA 1.270 57.055 56.048 -0.438 0.000 1.334 78 H CB -0.012 29.376 29.762 -0.623 0.000 1.385 78 H HN 0.117 nan 8.280 nan 0.000 0.504 79 L N 0.817 121.786 121.223 -0.424 0.000 2.042 79 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 79 L C 2.618 179.304 176.870 -0.307 0.000 1.076 79 L CA 2.006 56.653 54.840 -0.322 0.000 0.749 79 L CB -0.958 40.920 42.059 -0.301 0.000 0.893 79 L HN 0.457 nan 8.230 nan 0.000 0.432 80 Q N -0.680 118.794 119.800 -0.543 0.000 2.061 80 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 80 Q C 2.367 178.090 176.000 -0.461 0.000 0.984 80 Q CA 2.678 58.025 55.803 -0.760 0.000 0.846 80 Q CB -0.052 28.030 28.738 -1.093 0.000 0.902 80 Q HN 0.508 nan 8.270 nan 0.000 0.421 81 K N -0.302 119.827 120.400 -0.450 0.000 2.026 81 K HA -0.096 4.223 4.320 -0.000 0.000 0.208 81 K C 1.934 178.315 176.600 -0.366 0.000 1.048 81 K CA 1.621 57.668 56.287 -0.400 0.000 0.929 81 K CB -1.214 31.003 32.500 -0.473 0.000 0.713 81 K HN 0.191 nan 8.250 nan 0.000 0.439 82 V N 0.885 120.539 119.914 -0.433 0.000 2.358 82 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 82 V C 2.720 178.701 176.094 -0.187 0.000 1.047 82 V CA 2.214 64.334 62.300 -0.300 0.000 1.035 82 V CB -0.249 31.400 31.823 -0.290 0.000 0.658 82 V HN 0.701 nan 8.190 nan 0.000 0.452 83 S N -1.225 114.366 115.700 -0.182 0.000 2.400 83 S HA -0.265 4.205 4.470 -0.000 0.000 0.232 83 S C 1.923 176.464 174.600 -0.099 0.000 1.025 83 S CA 1.975 60.106 58.200 -0.115 0.000 0.993 83 S CB -0.062 63.117 63.200 -0.034 0.000 0.808 83 S HN 0.712 nan 8.310 nan 0.000 0.478 84 Q N -0.120 119.602 119.800 -0.130 0.000 1.911 84 Q HA 0.066 4.406 4.340 -0.000 0.000 0.202 84 Q C 2.711 178.659 176.000 -0.087 0.000 0.976 84 Q CA 1.698 57.439 55.803 -0.104 0.000 0.845 84 Q CB -0.457 28.205 28.738 -0.127 0.000 0.903 84 Q HN 0.674 nan 8.270 nan 0.000 0.437 85 E N 0.424 120.564 120.200 -0.099 0.000 2.307 85 E HA 0.208 4.558 4.350 -0.000 0.000 0.195 85 E C 0.788 177.353 176.600 -0.058 0.000 0.975 85 E CA 0.646 57.004 56.400 -0.071 0.000 0.878 85 E CB 0.110 29.768 29.700 -0.069 0.000 0.845 85 E HN 0.428 nan 8.360 nan 0.000 0.488 86 G N -2.145 106.610 108.800 -0.074 0.000 2.552 86 G HA2 0.508 4.468 3.960 -0.000 0.000 0.318 86 G HA3 0.508 4.468 3.960 -0.000 0.000 0.318 86 G C 0.377 175.264 174.900 -0.022 0.000 1.240 86 G CA 0.998 46.072 45.100 -0.044 0.000 1.002 86 G HN 0.471 nan 8.290 nan 0.000 0.493 87 D N -2.587 117.819 120.400 0.010 0.000 1.948 87 D HA 0.428 5.068 4.640 -0.000 0.000 0.376 87 D C 0.665 176.998 176.300 0.056 0.000 1.209 87 D CA 1.195 55.211 54.000 0.028 0.000 1.207 87 D CB -0.440 nan 40.800 nan 0.000 1.980 87 D HN 0.984 nan 8.370 nan 0.000 0.471 88 D N -2.691 117.741 120.400 0.053 0.000 2.559 88 D HA 0.721 5.360 4.640 -0.000 0.000 0.250 88 D C 0.521 176.862 176.300 0.070 0.000 1.135 88 D CA 1.146 55.187 54.000 0.069 0.000 0.955 88 D CB 0.956 41.787 40.800 0.053 0.000 1.442 88 D HN 1.346 nan 8.370 nan 0.000 0.471 89 D N -1.356 119.091 120.400 0.079 0.000 2.590 89 D HA -0.127 4.513 4.640 -0.000 0.000 0.173 89 D C 0.138 176.515 176.300 0.128 0.000 0.839 89 D CA 0.640 54.688 54.000 0.079 0.000 0.951 89 D CB -2.215 nan 40.800 nan 0.000 1.049 89 D HN 0.804 nan 8.370 nan 0.000 0.477 90 H N 0.246 119.351 119.070 0.059 0.000 2.541 90 H HA 0.482 5.038 4.556 -0.000 0.000 0.316 90 H C -1.876 173.534 175.328 0.137 0.000 1.043 90 H CA -1.084 55.026 56.048 0.103 0.000 1.232 90 H CB 2.199 32.033 29.762 0.120 0.000 1.406 90 H HN 0.123 nan 8.280 nan 0.000 0.469 91 P HA -0.122 nan 4.420 nan 0.000 0.216 91 P C 0.605 177.878 177.300 -0.044 0.000 1.150 91 P CA 1.024 63.992 63.100 -0.221 0.000 0.843 91 P CB 0.505 32.012 31.700 -0.322 0.000 0.787 92 D N -1.950 118.538 120.400 0.147 0.000 2.349 92 D HA 0.046 4.686 4.640 -0.000 0.000 0.215 92 D C 1.729 178.085 176.300 0.093 0.000 1.016 92 D CA 0.459 54.538 54.000 0.131 0.000 0.870 92 D CB -0.144 40.825 40.800 0.280 0.000 0.917 92 D HN 0.066 nan 8.370 nan 0.000 0.524 93 S N 0.332 116.237 115.700 0.343 0.000 2.383 93 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 93 S C 2.090 176.811 174.600 0.201 0.000 1.026 93 S CA 0.388 58.821 58.200 0.389 0.000 0.981 93 S CB 0.120 63.612 63.200 0.487 0.000 0.818 93 S HN 0.283 nan 8.310 nan 0.000 0.472 94 I N 1.288 121.923 120.570 0.108 0.000 2.179 94 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 94 I C 2.635 178.756 176.117 0.006 0.000 1.088 94 I CA 1.297 62.630 61.300 0.055 0.000 1.357 94 I CB -0.279 37.735 38.000 0.024 0.000 1.051 94 I HN 0.206 nan 8.210 nan 0.000 0.409 95 E N 0.190 120.343 120.200 -0.079 0.000 2.153 95 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 95 E C 1.698 178.187 176.600 -0.185 0.000 0.988 95 E CA 1.354 57.645 56.400 -0.181 0.000 0.811 95 E CB -0.109 29.402 29.700 -0.315 0.000 0.746 95 E HN 0.455 nan 8.360 nan 0.000 0.466 96 Y N -1.000 119.282 120.300 -0.031 0.000 2.578 96 Y HA 0.203 4.753 4.550 -0.000 0.000 0.297 96 Y C 1.632 177.597 175.900 0.108 0.000 1.176 96 Y CA 0.743 58.862 58.100 0.032 0.000 1.315 96 Y CB 0.368 38.815 38.460 -0.022 0.000 1.031 96 Y HN 0.173 nan 8.280 nan 0.000 0.524 97 G N -0.773 108.137 108.800 0.184 0.000 2.176 97 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 97 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 97 G C -0.195 174.780 174.900 0.125 0.000 0.986 97 G CA -0.300 44.875 45.100 0.124 0.000 0.643 97 G HN 0.057 nan 8.290 nan 0.000 0.522 98 L N 0.762 122.101 121.223 0.193 0.000 2.395 98 L HA 0.778 5.117 4.340 -0.000 0.000 0.269 98 L C 1.184 178.126 176.870 0.120 0.000 1.133 98 L CA 1.172 56.122 54.840 0.183 0.000 0.812 98 L CB 0.713 42.940 42.059 0.280 0.000 1.125 98 L HN 1.147 nan 8.230 nan 0.000 0.452 99 G N 1.463 110.316 108.800 0.088 0.000 2.403 99 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.223 99 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.223 99 G C 0.040 174.980 174.900 0.065 0.000 1.287 99 G CA 0.036 45.185 45.100 0.082 0.000 0.982 99 G HN 0.390 nan 8.290 nan 0.000 0.471 100 Y N 1.905 122.169 120.300 -0.060 0.000 2.128 100 Y HA -0.125 4.425 4.550 -0.000 0.000 0.284 100 Y C 2.564 178.377 175.900 -0.145 0.000 1.154 100 Y CA 3.164 61.215 58.100 -0.082 0.000 1.149 100 Y CB 0.052 38.455 38.460 -0.096 0.000 0.976 100 Y HN 0.489 nan 8.280 nan 0.000 0.505 101 D N -2.018 118.185 120.400 -0.328 0.000 2.339 101 D HA 0.030 4.670 4.640 -0.000 0.000 0.217 101 D C -0.185 175.727 176.300 -0.647 0.000 1.050 101 D CA 0.310 53.870 54.000 -0.734 0.000 0.856 101 D CB -0.849 39.424 40.800 -0.878 0.000 0.922 101 D HN 0.175 nan 8.370 nan 0.000 0.518 102 C N 2.183 121.288 119.300 -0.326 0.000 3.452 102 C HA 0.344 4.804 4.460 -0.000 0.000 0.251 102 C C -2.649 172.325 174.990 -0.027 0.000 1.160 102 C CA -1.338 57.498 59.018 -0.304 0.000 1.328 102 C CB 0.510 28.042 27.740 -0.347 0.000 1.819 102 C HN 0.166 nan 8.230 nan 0.000 0.543 103 P HA 0.220 nan 4.420 nan 0.000 0.271 103 P C -0.252 177.175 177.300 0.211 0.000 1.216 103 P CA 0.598 63.769 63.100 0.118 0.000 0.776 103 P CB 0.870 32.608 31.700 0.064 0.000 0.881 104 A N 2.605 125.516 122.820 0.151 0.000 2.437 104 A HA 0.471 4.791 4.320 -0.000 0.000 0.303 104 A C 0.469 178.079 177.584 0.044 0.000 1.324 104 A CA 0.213 52.319 52.037 0.116 0.000 0.983 104 A CB -0.677 18.393 19.000 0.117 0.000 1.142 104 A HN 0.546 nan 8.150 nan 0.000 0.541 105 T N 1.332 115.881 114.554 -0.008 0.000 2.864 105 T HA 0.440 4.790 4.350 -0.000 0.000 0.299 105 T C -0.568 174.083 174.700 -0.083 0.000 1.166 105 T CA -0.677 61.399 62.100 -0.041 0.000 1.007 105 T CB 0.937 69.780 68.868 -0.041 0.000 1.219 105 T HN 0.757 nan 8.240 nan 0.000 0.506 106 E N 1.215 121.375 120.200 -0.068 0.000 2.415 106 E HA 0.354 4.704 4.350 -0.000 0.000 0.262 106 E C 1.007 177.557 176.600 -0.083 0.000 1.038 106 E CA 0.518 56.876 56.400 -0.070 0.000 0.921 106 E CB 0.290 29.961 29.700 -0.049 0.000 0.950 106 E HN 1.202 nan 8.360 nan 0.000 0.438 107 G N 2.743 111.503 108.800 -0.067 0.000 2.176 107 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.253 107 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.253 107 G C 0.863 175.715 174.900 -0.080 0.000 0.979 107 G CA 0.421 45.493 45.100 -0.046 0.000 0.641 107 G HN 0.760 nan 8.290 nan 0.000 0.530 108 I N -2.654 117.799 120.570 -0.195 0.000 2.335 108 I HA 0.067 4.237 4.170 -0.000 0.000 0.251 108 I C 2.232 178.225 176.117 -0.207 0.000 1.129 108 I CA 1.827 62.878 61.300 -0.414 0.000 1.402 108 I CB -0.448 37.062 38.000 -0.817 0.000 1.069 108 I HN 0.132 nan 8.210 nan 0.000 0.424 109 F N 2.890 122.711 119.950 -0.214 0.000 2.163 109 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 109 F C 2.208 177.964 175.800 -0.073 0.000 1.094 109 F CA 1.761 59.671 58.000 -0.150 0.000 1.290 109 F CB -0.343 38.562 39.000 -0.158 0.000 1.017 109 F HN 0.098 nan 8.300 nan 0.000 0.483 110 D N -0.901 119.487 120.400 -0.019 0.000 2.144 110 D HA -0.251 4.389 4.640 -0.000 0.000 0.200 110 D C 2.006 178.257 176.300 -0.082 0.000 0.978 110 D CA 1.511 55.467 54.000 -0.074 0.000 0.833 110 D CB -0.835 39.980 40.800 0.026 0.000 0.961 110 D HN 0.433 nan 8.370 nan 0.000 0.470 111 Y N 2.327 122.532 120.300 -0.159 0.000 2.097 111 Y HA -0.234 4.315 4.550 -0.000 0.000 0.282 111 Y C 2.485 178.313 175.900 -0.120 0.000 1.152 111 Y CA 2.000 60.019 58.100 -0.134 0.000 1.136 111 Y CB -0.370 37.982 38.460 -0.180 0.000 0.975 111 Y HN -0.057 nan 8.280 nan 0.000 0.498 112 A N 0.816 123.566 122.820 -0.117 0.000 1.877 112 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 112 A C 2.452 179.892 177.584 -0.240 0.000 1.186 112 A CA 2.140 54.082 52.037 -0.157 0.000 0.620 112 A CB -1.654 17.290 19.000 -0.092 0.000 0.822 112 A HN 0.690 nan 8.150 nan 0.000 0.443 113 A N -0.072 122.515 122.820 -0.389 0.000 1.892 113 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 113 A C 2.539 180.019 177.584 -0.172 0.000 1.188 113 A CA 2.491 54.324 52.037 -0.339 0.000 0.631 113 A CB -1.155 17.569 19.000 -0.461 0.000 0.822 113 A HN 1.139 nan 8.150 nan 0.000 0.447 114 A N -0.156 122.581 122.820 -0.138 0.000 1.865 114 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 114 A C 2.159 179.778 177.584 0.058 0.000 1.191 114 A CA 1.722 53.752 52.037 -0.012 0.000 0.623 114 A CB -0.658 18.382 19.000 0.068 0.000 0.826 114 A HN 0.512 nan 8.150 nan 0.000 0.444 115 I N -0.467 120.102 120.570 -0.001 0.000 2.252 115 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 115 I C 2.717 178.872 176.117 0.063 0.000 1.102 115 I CA 0.996 62.352 61.300 0.094 0.000 1.385 115 I CB -0.640 37.344 38.000 -0.025 0.000 1.064 115 I HN 0.398 nan 8.210 nan 0.000 0.414 116 G N 0.634 109.448 108.800 0.024 0.000 2.446 116 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 116 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 116 G C 1.745 176.645 174.900 -0.000 0.000 1.168 116 G CA 0.889 46.018 45.100 0.049 0.000 0.771 116 G HN 0.492 nan 8.290 nan 0.000 0.551 117 G N 1.058 109.827 108.800 -0.050 0.000 2.440 117 G HA2 0.029 3.989 3.960 -0.000 0.000 0.218 117 G HA3 0.029 3.989 3.960 -0.000 0.000 0.218 117 G C 2.054 176.868 174.900 -0.143 0.000 1.154 117 G CA 1.587 46.635 45.100 -0.086 0.000 0.767 117 G HN 0.675 nan 8.290 nan 0.000 0.552 118 A N 0.160 122.846 122.820 -0.223 0.000 1.877 118 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 118 A C 2.533 180.011 177.584 -0.177 0.000 1.186 118 A CA 2.459 54.288 52.037 -0.348 0.000 0.620 118 A CB -0.922 17.700 19.000 -0.630 0.000 0.822 118 A HN 0.293 nan 8.150 nan 0.000 0.443 119 T N 0.205 114.713 114.554 -0.078 0.000 2.777 119 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 119 T C 1.790 176.471 174.700 -0.031 0.000 1.040 119 T CA 1.399 63.476 62.100 -0.038 0.000 1.141 119 T CB -0.393 68.487 68.868 0.019 0.000 0.868 119 T HN 0.408 nan 8.240 nan 0.000 0.444 120 I N 1.193 121.752 120.570 -0.020 0.000 2.208 120 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 120 I C 2.660 178.761 176.117 -0.027 0.000 1.097 120 I CA 1.144 62.439 61.300 -0.008 0.000 1.363 120 I CB -0.607 37.394 38.000 0.002 0.000 1.051 120 I HN 0.258 nan 8.210 nan 0.000 0.413 121 T N 0.683 115.198 114.554 -0.066 0.000 2.708 121 T HA -0.155 4.194 4.350 -0.000 0.000 0.266 121 T C 2.093 176.756 174.700 -0.060 0.000 1.037 121 T CA 1.406 63.462 62.100 -0.074 0.000 1.146 121 T CB -0.342 68.451 68.868 -0.125 0.000 0.865 121 T HN 0.485 nan 8.240 nan 0.000 0.435 122 A N 1.682 124.456 122.820 -0.076 0.000 1.892 122 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 122 A C 2.669 180.239 177.584 -0.025 0.000 1.188 122 A CA 2.137 54.136 52.037 -0.064 0.000 0.631 122 A CB -1.269 17.677 19.000 -0.090 0.000 0.822 122 A HN 0.523 nan 8.150 nan 0.000 0.447 123 A N -1.300 121.515 122.820 -0.007 0.000 1.908 123 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 123 A C 2.157 179.776 177.584 0.058 0.000 1.181 123 A CA 2.240 54.298 52.037 0.035 0.000 0.627 123 A CB -0.542 18.485 19.000 0.046 0.000 0.818 123 A HN 0.547 nan 8.150 nan 0.000 0.445 124 Q N -0.402 119.416 119.800 0.030 0.000 2.084 124 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 124 Q C 2.015 178.035 176.000 0.032 0.000 0.978 124 Q CA 2.149 57.969 55.803 0.029 0.000 0.844 124 Q CB -1.003 27.738 28.738 0.006 0.000 0.898 124 Q HN 0.653 nan 8.270 nan 0.000 0.426 125 C N -0.375 118.936 119.300 0.019 0.000 2.413 125 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 125 C C 2.376 177.396 174.990 0.050 0.000 1.248 125 C CA 0.448 59.479 59.018 0.021 0.000 1.742 125 C CB -1.148 26.594 27.740 0.004 0.000 2.017 125 C HN 0.482 nan 8.230 nan 0.000 0.481 126 L N 0.475 121.739 121.223 0.069 0.000 2.046 126 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 126 L C 2.244 179.253 176.870 0.233 0.000 1.077 126 L CA 1.684 56.597 54.840 0.123 0.000 0.747 126 L CB -1.144 40.974 42.059 0.097 0.000 0.896 126 L HN 0.340 nan 8.230 nan 0.000 0.432 127 I N -0.413 120.285 120.570 0.212 0.000 2.286 127 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 127 I C 1.553 177.695 176.117 0.041 0.000 1.115 127 I CA 1.130 62.509 61.300 0.131 0.000 1.392 127 I CB -0.230 37.797 38.000 0.046 0.000 1.065 127 I HN 0.231 nan 8.210 nan 0.000 0.418 128 D N 0.622 121.050 120.400 0.045 0.000 2.363 128 D HA 0.036 4.675 4.640 -0.000 0.000 0.220 128 D C 1.605 177.924 176.300 0.033 0.000 0.994 128 D CA 0.964 54.976 54.000 0.021 0.000 0.890 128 D CB 0.092 40.902 40.800 0.015 0.000 0.906 128 D HN 0.420 nan 8.370 nan 0.000 0.530 129 G N 1.317 110.156 108.800 0.065 0.000 2.160 129 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.251 129 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.251 129 G C 0.940 175.867 174.900 0.045 0.000 1.008 129 G CA 0.740 45.880 45.100 0.067 0.000 0.724 129 G HN 0.362 nan 8.290 nan 0.000 0.514 130 M N -0.515 119.109 119.600 0.039 0.000 2.159 130 M HA 0.060 4.540 4.480 -0.000 0.000 0.263 130 M C 1.521 177.837 176.300 0.027 0.000 1.063 130 M CA 2.380 57.697 55.300 0.028 0.000 1.110 130 M CB -0.145 32.469 32.600 0.024 0.000 1.374 130 M HN 1.017 nan 8.290 nan 0.000 0.411 131 C N -2.804 116.514 119.300 0.031 0.000 3.332 131 C HA 0.489 4.949 4.460 -0.000 0.000 0.329 131 C C 0.502 175.506 174.990 0.024 0.000 1.434 131 C CA -1.147 57.883 59.018 0.022 0.000 1.314 131 C CB 1.467 29.215 27.740 0.013 0.000 1.664 131 C HN 0.225 nan 8.230 nan 0.000 0.457 132 K N 0.023 120.428 120.400 0.009 0.000 2.360 132 K HA 0.345 4.665 4.320 -0.000 0.000 0.196 132 K C -0.243 176.342 176.600 -0.025 0.000 1.049 132 K CA 0.541 56.828 56.287 -0.000 0.000 1.049 132 K CB 0.893 33.395 32.500 0.002 0.000 0.881 132 K HN 0.612 nan 8.250 nan 0.000 0.542 133 V N 1.053 120.949 119.914 -0.030 0.000 2.638 133 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 133 V C -1.016 175.044 176.094 -0.056 0.000 1.052 133 V CA -1.153 61.114 62.300 -0.055 0.000 0.885 133 V CB 1.754 33.540 31.823 -0.061 0.000 0.999 133 V HN 0.109 nan 8.190 nan 0.000 0.424 134 A N 5.624 128.393 122.820 -0.085 0.000 2.374 134 A HA 0.933 5.253 4.320 -0.000 0.000 0.305 134 A C -1.104 176.377 177.584 -0.173 0.000 1.053 134 A CA -0.453 51.530 52.037 -0.090 0.000 0.726 134 A CB 1.140 20.102 19.000 -0.063 0.000 1.229 134 A HN 0.759 nan 8.150 nan 0.000 0.431 135 I N 2.363 122.814 120.570 -0.199 0.000 2.406 135 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 135 I C 0.103 176.010 176.117 -0.351 0.000 0.999 135 I CA -0.217 60.840 61.300 -0.406 0.000 1.124 135 I CB 1.862 39.591 38.000 -0.451 0.000 1.289 135 I HN 0.785 nan 8.210 nan 0.000 0.441 136 N N 5.648 124.109 118.700 -0.398 0.000 2.746 136 N HA 0.189 4.929 4.740 -0.000 0.000 0.250 136 N C 0.165 175.569 175.510 -0.177 0.000 1.146 136 N CA -0.513 52.418 53.050 -0.198 0.000 0.828 136 N CB 0.682 39.109 38.487 -0.099 0.000 1.158 136 N HN 0.673 nan 8.380 nan 0.000 0.519 137 W N 1.579 122.841 121.300 -0.063 0.000 2.525 137 W HA 0.010 4.670 4.660 -0.000 0.000 0.259 137 W C 1.856 178.236 176.519 -0.232 0.000 1.253 137 W CA -0.059 57.101 57.345 -0.308 0.000 1.262 137 W CB 0.517 29.906 29.460 -0.118 0.000 1.122 137 W HN 0.442 nan 8.180 nan 0.000 0.607 138 S N -0.513 115.349 115.700 0.269 0.000 2.593 138 S HA 0.173 4.643 4.470 -0.000 0.000 0.217 138 S C 0.991 175.858 174.600 0.446 0.000 0.966 138 S CA 0.259 58.666 58.200 0.345 0.000 0.914 138 S CB -0.226 63.098 63.200 0.206 0.000 0.776 138 S HN 0.210 nan 8.310 nan 0.000 0.523 139 G N -0.469 108.451 108.800 0.200 0.000 2.702 139 G HA2 0.513 4.473 3.960 -0.000 0.000 0.254 139 G HA3 0.513 4.473 3.960 -0.000 0.000 0.254 139 G C 0.576 175.254 174.900 -0.370 0.000 1.380 139 G CA -0.137 45.035 45.100 0.119 0.000 1.042 139 G HN 0.616 nan 8.290 nan 0.000 0.557 140 G N -2.401 106.206 108.800 -0.321 0.000 2.131 140 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.201 140 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.201 140 G C 0.021 174.587 174.900 -0.556 0.000 1.000 140 G CA 0.048 44.899 45.100 -0.415 0.000 0.680 140 G HN 0.548 nan 8.290 nan 0.000 0.514 141 W N 1.941 123.332 121.300 0.151 0.000 1.836 141 W HA 0.477 5.137 4.660 -0.000 0.000 0.449 141 W C 1.633 178.313 176.519 0.269 0.000 0.787 141 W CA -0.095 57.391 57.345 0.234 0.000 1.729 141 W CB -0.704 28.929 29.460 0.289 0.000 1.802 141 W HN 0.601 nan 8.180 nan 0.000 0.257 142 H N -1.996 117.128 119.070 0.090 0.000 2.555 142 H HA -0.001 4.555 4.556 -0.000 0.000 0.269 142 H C 1.180 176.485 175.328 -0.038 0.000 0.988 142 H CA 0.451 56.486 56.048 -0.022 0.000 1.178 142 H CB 0.217 29.951 29.762 -0.046 0.000 1.373 142 H HN 0.379 nan 8.280 nan 0.000 0.588 143 H N 1.151 120.416 119.070 0.325 0.000 2.525 143 H HA 0.326 4.882 4.556 -0.000 0.000 0.275 143 H C 1.139 176.567 175.328 0.166 0.000 0.984 143 H CA 0.451 56.578 56.048 0.132 0.000 1.264 143 H CB 0.050 29.931 29.762 0.200 0.000 1.432 143 H HN 0.465 nan 8.280 nan 0.000 0.549 144 A N 2.451 125.495 122.820 0.373 0.000 2.511 144 A HA 0.197 4.517 4.320 -0.000 0.000 0.242 144 A C 0.448 178.248 177.584 0.359 0.000 1.069 144 A CA -0.047 52.205 52.037 0.359 0.000 0.763 144 A CB 0.480 19.770 19.000 0.484 0.000 1.001 144 A HN 0.038 nan 8.150 nan 0.000 0.498 145 K N 1.135 121.660 120.400 0.208 0.000 2.210 145 K HA 0.241 4.561 4.320 -0.000 0.000 0.236 145 K C 1.323 177.831 176.600 -0.153 0.000 1.016 145 K CA -0.500 55.849 56.287 0.103 0.000 0.913 145 K CB 0.882 33.374 32.500 -0.013 0.000 1.141 145 K HN 0.762 nan 8.250 nan 0.000 0.462 146 K N 0.154 120.203 120.400 -0.584 0.000 2.113 146 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 146 K C 0.115 176.512 176.600 -0.337 0.000 1.047 146 K CA 2.262 57.981 56.287 -0.945 0.000 0.928 146 K CB -0.081 31.933 32.500 -0.809 0.000 0.716 146 K HN 0.552 nan 8.250 nan 0.000 0.446 147 D N -0.406 119.802 120.400 -0.321 0.000 2.599 147 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 147 D C -0.790 175.235 176.300 -0.458 0.000 1.313 147 D CA -0.400 53.435 54.000 -0.274 0.000 0.815 147 D CB 0.366 41.161 40.800 -0.009 0.000 1.077 147 D HN 0.401 nan 8.370 nan 0.000 0.492 148 E N 0.175 119.939 120.200 -0.726 0.000 2.343 148 E HA 0.545 4.895 4.350 -0.000 0.000 0.286 148 E C -1.391 175.072 176.600 -0.228 0.000 0.915 148 E CA -0.759 55.424 56.400 -0.362 0.000 0.784 148 E CB 1.996 31.635 29.700 -0.102 0.000 1.251 148 E HN 0.127 nan 8.360 nan 0.000 0.407 149 A N 2.453 125.292 122.820 0.033 0.000 2.351 149 A HA 0.646 4.966 4.320 -0.000 0.000 0.257 149 A C -0.284 177.341 177.584 0.068 0.000 1.087 149 A CA 0.032 52.157 52.037 0.147 0.000 0.798 149 A CB 1.273 20.406 19.000 0.222 0.000 1.033 149 A HN 0.362 nan 8.150 nan 0.000 0.488 150 S N -0.139 115.599 115.700 0.064 0.000 2.548 150 S HA 0.510 4.980 4.470 -0.000 0.000 0.278 150 S C 0.073 174.708 174.600 0.060 0.000 1.150 150 S CA 0.560 58.802 58.200 0.070 0.000 0.907 150 S CB 0.700 63.986 63.200 0.143 0.000 1.108 150 S HN 2.662 nan 8.310 nan 0.000 0.459 151 G N 3.022 111.708 108.800 -0.190 0.000 2.393 151 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.299 151 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.299 151 G C 0.463 175.247 174.900 -0.193 0.000 0.990 151 G CA 0.729 45.542 45.100 -0.478 0.000 1.118 151 G HN 1.580 nan 8.290 nan 0.000 0.513 152 F N -4.323 115.555 119.950 -0.120 0.000 2.656 152 F HA -0.292 4.235 4.527 -0.000 0.000 0.381 152 F C 1.419 177.068 175.800 -0.252 0.000 0.603 152 F CA 0.456 58.324 58.000 -0.220 0.000 1.335 152 F CB -1.994 36.959 39.000 -0.077 0.000 1.836 152 F HN 0.563 nan 8.300 nan 0.000 0.290 153 C N 0.999 120.356 119.300 0.095 0.000 2.223 153 C HA 0.421 4.881 4.460 -0.000 0.000 0.324 153 C C 1.392 176.438 174.990 0.094 0.000 1.196 153 C CA -0.522 58.643 59.018 0.246 0.000 1.628 153 C CB -0.934 27.118 27.740 0.519 0.000 2.229 153 C HN 0.343 nan 8.230 nan 0.000 0.486 154 Y N 1.627 122.083 120.300 0.260 0.000 2.448 154 Y HA 0.298 4.848 4.550 -0.000 0.000 0.289 154 Y C 0.730 176.784 175.900 0.256 0.000 1.114 154 Y CA 0.237 58.492 58.100 0.258 0.000 1.235 154 Y CB 0.157 38.725 38.460 0.180 0.000 1.045 154 Y HN 0.602 nan 8.280 nan 0.000 0.554 155 L N -0.048 121.421 121.223 0.410 0.000 2.455 155 L HA 0.444 4.784 4.340 -0.000 0.000 0.264 155 L C -1.123 176.072 176.870 0.542 0.000 0.968 155 L CA -0.780 54.267 54.840 0.346 0.000 0.827 155 L CB 1.547 43.727 42.059 0.201 0.000 1.317 155 L HN -0.183 nan 8.230 nan 0.000 0.407 156 N N 3.404 122.570 118.700 0.777 0.000 2.719 156 N HA 0.049 4.789 4.740 -0.000 0.000 0.243 156 N C 0.361 176.059 175.510 0.314 0.000 1.104 156 N CA 0.058 53.395 53.050 0.479 0.000 0.981 156 N CB 0.530 39.221 38.487 0.341 0.000 1.290 156 N HN 0.847 nan 8.380 nan 0.000 0.513 157 D N 1.852 122.436 120.400 0.307 0.000 2.219 157 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 157 D C 1.261 177.630 176.300 0.115 0.000 0.970 157 D CA 0.410 54.535 54.000 0.208 0.000 0.851 157 D CB 0.073 41.008 40.800 0.225 0.000 0.943 157 D HN 0.374 nan 8.370 nan 0.000 0.488 158 A N 1.316 124.191 122.820 0.092 0.000 1.877 158 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 158 A C 2.654 180.212 177.584 -0.042 0.000 1.186 158 A CA 1.601 53.653 52.037 0.025 0.000 0.620 158 A CB -0.910 18.089 19.000 -0.001 0.000 0.822 158 A HN 0.185 nan 8.150 nan 0.000 0.443 159 V N 0.299 120.140 119.914 -0.122 0.000 2.343 159 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 159 V C 2.563 178.630 176.094 -0.046 0.000 1.051 159 V CA 1.948 64.138 62.300 -0.183 0.000 1.036 159 V CB -0.807 30.491 31.823 -0.874 0.000 0.654 159 V HN 0.566 nan 8.190 nan 0.000 0.451 160 L N 0.296 121.517 121.223 -0.003 0.000 2.083 160 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 160 L C 2.645 179.556 176.870 0.068 0.000 1.083 160 L CA 1.750 56.633 54.840 0.071 0.000 0.752 160 L CB -1.205 40.925 42.059 0.118 0.000 0.899 160 L HN 0.488 nan 8.230 nan 0.000 0.433 161 G N 0.431 109.263 108.800 0.053 0.000 2.421 161 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 161 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 161 G C 1.582 176.511 174.900 0.048 0.000 1.171 161 G CA 0.652 45.779 45.100 0.045 0.000 0.775 161 G HN 0.269 nan 8.290 nan 0.000 0.543 162 I N 0.402 120.993 120.570 0.035 0.000 2.163 162 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 162 I C 2.704 178.845 176.117 0.040 0.000 1.085 162 I CA 0.758 62.049 61.300 -0.015 0.000 1.347 162 I CB -0.199 37.689 38.000 -0.187 0.000 1.044 162 I HN 0.116 nan 8.210 nan 0.000 0.408 163 L N 0.011 121.308 121.223 0.124 0.000 2.093 163 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 163 L C 2.726 179.658 176.870 0.103 0.000 1.085 163 L CA 0.911 55.839 54.840 0.147 0.000 0.755 163 L CB -0.486 41.673 42.059 0.167 0.000 0.904 163 L HN 0.200 nan 8.230 nan 0.000 0.435 164 R N 0.898 121.451 120.500 0.088 0.000 2.066 164 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 164 R C 2.115 178.473 176.300 0.097 0.000 1.131 164 R CA 1.617 57.763 56.100 0.077 0.000 0.955 164 R CB -0.795 29.543 30.300 0.063 0.000 0.851 164 R HN 0.241 nan 8.270 nan 0.000 0.432 165 L N 0.250 121.547 121.223 0.123 0.000 2.083 165 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 165 L C 2.456 179.461 176.870 0.226 0.000 1.083 165 L CA 1.139 56.115 54.840 0.227 0.000 0.752 165 L CB -0.399 41.772 42.059 0.186 0.000 0.899 165 L HN 0.152 nan 8.230 nan 0.000 0.433 166 R N 0.285 120.862 120.500 0.129 0.000 2.241 166 R HA -0.112 4.228 4.340 -0.000 0.000 0.224 166 R C 2.201 178.535 176.300 0.056 0.000 1.101 166 R CA 0.832 56.989 56.100 0.095 0.000 0.995 166 R CB -0.355 29.993 30.300 0.080 0.000 0.870 166 R HN 0.445 nan 8.270 nan 0.000 0.463 167 R N 0.066 120.592 120.500 0.043 0.000 2.127 167 R HA -0.154 4.185 4.340 -0.000 0.000 0.238 167 R C 2.093 178.353 176.300 -0.066 0.000 1.134 167 R CA 1.561 57.660 56.100 -0.001 0.000 0.975 167 R CB 0.003 30.304 30.300 0.001 0.000 0.865 167 R HN 0.128 nan 8.270 nan 0.000 0.447 168 K N -0.772 119.552 120.400 -0.126 0.000 2.380 168 K HA 0.112 4.432 4.320 -0.000 0.000 0.200 168 K C -0.407 175.947 176.600 -0.409 0.000 1.201 168 K CA 0.026 56.098 56.287 -0.359 0.000 0.916 168 K CB 0.546 32.645 32.500 -0.668 0.000 1.187 168 K HN -0.127 nan 8.250 nan 0.000 0.498 169 F N 1.903 121.846 119.950 -0.011 0.000 2.415 169 F HA 0.233 4.760 4.527 -0.000 0.000 0.348 169 F C 1.164 176.947 175.800 -0.029 0.000 1.119 169 F CA -0.801 57.186 58.000 -0.020 0.000 1.069 169 F CB 1.822 40.815 39.000 -0.012 0.000 1.124 169 F HN 0.055 nan 8.300 nan 0.000 0.472 170 E N 2.236 122.501 120.200 0.108 0.000 2.072 170 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 170 E C 0.212 176.822 176.600 0.017 0.000 0.985 170 E CA 1.365 57.783 56.400 0.030 0.000 0.801 170 E CB 0.287 29.977 29.700 -0.017 0.000 0.750 170 E HN 0.461 nan 8.360 nan 0.000 0.452 171 R N 0.302 120.795 120.500 -0.011 0.000 2.480 171 R HA 0.353 4.693 4.340 -0.000 0.000 0.306 171 R C -0.937 175.405 176.300 0.071 0.000 0.958 171 R CA -0.733 55.340 56.100 -0.046 0.000 0.861 171 R CB 1.370 31.406 30.300 -0.441 0.000 1.171 171 R HN 0.086 nan 8.270 nan 0.000 0.445 172 I N 4.468 125.152 120.570 0.190 0.000 2.404 172 I HA 0.289 4.458 4.170 -0.000 0.000 0.293 172 I C -0.370 175.916 176.117 0.282 0.000 0.992 172 I CA -1.081 60.309 61.300 0.150 0.000 1.149 172 I CB 1.437 39.431 38.000 -0.009 0.000 1.315 172 I HN 0.423 nan 8.210 nan 0.000 0.446 173 L N 7.826 129.205 121.223 0.259 0.000 2.282 173 L HA 0.420 4.760 4.340 -0.000 0.000 0.288 173 L C -1.186 175.781 176.870 0.162 0.000 1.033 173 L CA -0.305 54.647 54.840 0.187 0.000 0.807 173 L CB 1.055 43.255 42.059 0.235 0.000 1.209 173 L HN 0.460 nan 8.230 nan 0.000 0.423 174 Y N 5.210 125.510 120.300 -0.000 0.000 2.331 174 Y HA 0.674 5.224 4.550 -0.000 0.000 0.338 174 Y C -1.119 174.828 175.900 0.077 0.000 0.976 174 Y CA -0.696 57.418 58.100 0.024 0.000 1.137 174 Y CB 1.387 39.843 38.460 -0.006 0.000 1.172 174 Y HN 0.406 nan 8.280 nan 0.000 0.478 175 V N 6.562 126.176 119.914 -0.500 0.000 2.448 175 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 175 V C -0.915 174.847 176.094 -0.553 0.000 1.025 175 V CA -0.858 61.245 62.300 -0.329 0.000 0.859 175 V CB 1.606 33.397 31.823 -0.054 0.000 0.988 175 V HN 0.745 nan 8.190 nan 0.000 0.431 176 D N 4.702 124.924 120.400 -0.296 0.000 2.464 176 D HA 0.357 4.997 4.640 -0.000 0.000 0.243 176 D C 0.349 176.739 176.300 0.149 0.000 1.104 176 D CA -0.277 53.660 54.000 -0.106 0.000 0.883 176 D CB 1.644 42.547 40.800 0.172 0.000 1.050 176 D HN 0.460 nan 8.370 nan 0.000 0.524 177 L N 1.994 123.309 121.223 0.152 0.000 2.628 177 L HA 0.149 4.488 4.340 -0.000 0.000 0.229 177 L C 1.228 178.278 176.870 0.300 0.000 1.137 177 L CA -0.222 54.792 54.840 0.290 0.000 0.909 177 L CB 0.021 42.248 42.059 0.280 0.000 1.137 177 L HN 0.337 nan 8.230 nan 0.000 0.470 178 D N 1.010 121.562 120.400 0.254 0.000 2.419 178 D HA -0.098 4.542 4.640 -0.000 0.000 0.236 178 D C 1.144 177.639 176.300 0.325 0.000 1.165 178 D CA -0.027 54.131 54.000 0.263 0.000 0.882 178 D CB 1.650 42.593 40.800 0.237 0.000 1.201 178 D HN -0.018 nan 8.370 nan 0.000 0.443 179 L N 3.907 125.244 121.223 0.189 0.000 2.129 179 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 179 L C 0.419 177.338 176.870 0.082 0.000 1.087 179 L CA 1.813 56.599 54.840 -0.090 0.000 0.757 179 L CB -0.435 41.447 42.059 -0.295 0.000 0.896 179 L HN 0.434 nan 8.230 nan 0.000 0.434 180 H N -1.762 117.628 119.070 0.533 0.000 2.496 180 H HA 0.246 4.802 4.556 -0.000 0.000 0.342 180 H C -0.286 175.354 175.328 0.520 0.000 1.170 180 H CA -0.464 55.953 56.048 0.614 0.000 1.274 180 H CB 0.409 30.600 29.762 0.714 0.000 1.538 180 H HN 0.136 nan 8.280 nan 0.000 0.542 181 H N 1.179 120.400 119.070 0.253 0.000 3.004 181 H HA 0.018 4.574 4.556 -0.000 0.000 0.316 181 H C 0.415 175.706 175.328 -0.062 0.000 1.014 181 H CA -0.357 55.573 56.048 -0.196 0.000 1.454 181 H CB 0.464 29.924 29.762 -0.503 0.000 1.472 181 H HN 0.934 nan 8.280 nan 0.000 0.571 182 G N 4.886 113.548 108.800 -0.229 0.000 3.102 182 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.264 182 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.264 182 G C 0.887 175.446 174.900 -0.568 0.000 0.788 182 G CA -0.097 44.808 45.100 -0.325 0.000 2.029 182 G HN 0.821 nan 8.290 nan 0.000 0.608 183 D N 1.111 121.073 120.400 -0.730 0.000 2.144 183 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 183 D C 2.207 178.394 176.300 -0.189 0.000 0.978 183 D CA 1.124 54.792 54.000 -0.553 0.000 0.833 183 D CB -0.738 39.914 40.800 -0.247 0.000 0.961 183 D HN 0.278 nan 8.370 nan 0.000 0.470 184 G N 0.822 109.560 108.800 -0.102 0.000 2.418 184 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 184 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 184 G C 1.860 176.714 174.900 -0.076 0.000 1.158 184 G CA 1.369 46.470 45.100 0.002 0.000 0.771 184 G HN 0.309 nan 8.290 nan 0.000 0.545 185 V N 0.711 120.535 119.914 -0.151 0.000 2.358 185 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 185 V C 2.538 178.595 176.094 -0.061 0.000 1.047 185 V CA 2.161 64.328 62.300 -0.222 0.000 1.035 185 V CB -0.449 31.030 31.823 -0.574 0.000 0.658 185 V HN 0.575 nan 8.190 nan 0.000 0.452 186 E N 0.544 120.723 120.200 -0.036 0.000 2.058 186 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 186 E C 1.872 178.500 176.600 0.046 0.000 0.997 186 E CA 2.035 58.471 56.400 0.060 0.000 0.801 186 E CB -0.182 29.569 29.700 0.085 0.000 0.746 186 E HN 0.693 nan 8.360 nan 0.000 0.450 187 D N -0.221 120.184 120.400 0.008 0.000 2.123 187 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 187 D C 1.886 178.197 176.300 0.018 0.000 0.992 187 D CA 1.713 55.732 54.000 0.032 0.000 0.833 187 D CB -0.114 40.715 40.800 0.049 0.000 0.954 187 D HN 0.343 nan 8.370 nan 0.000 0.455 188 A N -0.365 122.389 122.820 -0.110 0.000 1.948 188 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 188 A C 1.436 178.695 177.584 -0.542 0.000 1.177 188 A CA 1.286 53.089 52.037 -0.390 0.000 0.636 188 A CB -0.598 17.809 19.000 -0.987 0.000 0.815 188 A HN 0.345 nan 8.150 nan 0.000 0.449 189 F N -0.598 119.363 119.950 0.018 0.000 2.683 189 F HA 0.100 4.627 4.527 -0.000 0.000 0.306 189 F C 2.109 177.930 175.800 0.035 0.000 1.102 189 F CA 0.341 58.358 58.000 0.029 0.000 1.244 189 F CB 0.354 39.342 39.000 -0.019 0.000 1.029 189 F HN 0.238 nan 8.300 nan 0.000 0.545 190 S N -0.370 115.399 115.700 0.115 0.000 2.442 190 S HA -0.177 4.293 4.470 -0.000 0.000 0.236 190 S C 1.251 175.732 174.600 -0.199 0.000 1.007 190 S CA 1.087 59.245 58.200 -0.069 0.000 0.965 190 S CB -0.716 62.354 63.200 -0.217 0.000 0.773 190 S HN 0.344 nan 8.310 nan 0.000 0.504 191 F N 1.666 121.655 119.950 0.064 0.000 2.660 191 F HA 0.420 4.947 4.527 -0.000 0.000 0.302 191 F C 1.092 176.917 175.800 0.042 0.000 1.103 191 F CA -0.163 57.863 58.000 0.044 0.000 1.340 191 F CB 0.507 39.522 39.000 0.026 0.000 1.048 191 F HN 0.171 nan 8.300 nan 0.000 0.551 192 T N -1.352 113.309 114.554 0.177 0.000 2.900 192 T HA 0.279 4.628 4.350 -0.000 0.000 0.295 192 T C 0.881 175.540 174.700 -0.068 0.000 1.044 192 T CA -0.255 61.898 62.100 0.089 0.000 0.995 192 T CB 1.397 70.362 68.868 0.161 0.000 1.072 192 T HN 0.028 nan 8.240 nan 0.000 0.473 193 S N 2.905 118.440 115.700 -0.275 0.000 2.593 193 S HA 0.136 4.606 4.470 -0.000 0.000 0.217 193 S C 1.416 175.918 174.600 -0.163 0.000 0.966 193 S CA -0.185 57.580 58.200 -0.726 0.000 0.914 193 S CB -0.085 62.489 63.200 -1.045 0.000 0.776 193 S HN 0.579 nan 8.310 nan 0.000 0.523 194 K N 1.130 121.525 120.400 -0.008 0.000 2.296 194 K HA 0.266 4.585 4.320 -0.000 0.000 0.200 194 K C 0.096 176.800 176.600 0.173 0.000 1.048 194 K CA 0.331 56.668 56.287 0.083 0.000 0.966 194 K CB -0.027 32.504 32.500 0.052 0.000 0.754 194 K HN 0.347 nan 8.250 nan 0.000 0.466 195 V N 2.097 122.064 119.914 0.088 0.000 2.483 195 V HA 0.333 4.453 4.120 -0.000 0.000 0.297 195 V C -0.556 175.498 176.094 -0.067 0.000 1.027 195 V CA -0.741 61.528 62.300 -0.051 0.000 0.855 195 V CB 1.833 33.301 31.823 -0.591 0.000 0.995 195 V HN 0.105 nan 8.190 nan 0.000 0.424 196 M N 5.237 124.664 119.600 -0.288 0.000 2.238 196 M HA 0.615 5.095 4.480 -0.000 0.000 0.350 196 M C -0.039 176.189 176.300 -0.120 0.000 1.138 196 M CA -0.044 55.016 55.300 -0.400 0.000 1.040 196 M CB 1.551 33.460 32.600 -1.152 0.000 1.639 196 M HN 0.815 nan 8.290 nan 0.000 0.451 197 T N 2.205 116.778 114.554 0.032 0.000 2.823 197 T HA 0.705 5.055 4.350 -0.000 0.000 0.279 197 T C -0.744 174.054 174.700 0.164 0.000 0.998 197 T CA -0.822 61.403 62.100 0.208 0.000 0.994 197 T CB 1.411 70.452 68.868 0.287 0.000 0.960 197 T HN 0.461 nan 8.240 nan 0.000 0.448 198 V N 2.641 122.659 119.914 0.173 0.000 2.443 198 V HA 0.665 4.785 4.120 -0.000 0.000 0.293 198 V C -0.155 176.044 176.094 0.176 0.000 1.021 198 V CA -0.708 61.672 62.300 0.135 0.000 0.848 198 V CB 1.595 33.466 31.823 0.081 0.000 0.998 198 V HN 1.074 nan 8.190 nan 0.000 0.424 199 S N 5.324 121.185 115.700 0.269 0.000 2.519 199 S HA 0.790 5.260 4.470 -0.000 0.000 0.309 199 S C -1.018 173.774 174.600 0.319 0.000 1.100 199 S CA -0.461 57.977 58.200 0.397 0.000 1.059 199 S CB 0.965 64.552 63.200 0.645 0.000 1.008 199 S HN 0.468 nan 8.310 nan 0.000 0.478 200 L N 7.246 128.619 121.223 0.250 0.000 2.289 200 L HA 0.655 4.995 4.340 -0.000 0.000 0.285 200 L C 0.339 177.408 176.870 0.331 0.000 1.049 200 L CA 0.000 54.903 54.840 0.104 0.000 0.804 200 L CB 1.113 43.201 42.059 0.048 0.000 1.195 200 L HN 0.778 nan 8.230 nan 0.000 0.428 201 H N 1.016 120.315 119.070 0.382 0.000 3.003 201 H HA 0.314 4.870 4.556 -0.000 0.000 0.327 201 H C -1.249 174.328 175.328 0.414 0.000 1.353 201 H CA -1.180 55.107 56.048 0.399 0.000 1.142 201 H CB 1.285 31.293 29.762 0.410 0.000 1.864 201 H HN 0.405 nan 8.280 nan 0.000 0.529 202 K N 0.996 121.571 120.400 0.292 0.000 2.401 202 K HA 0.270 4.590 4.320 -0.000 0.000 0.278 202 K C -1.475 175.351 176.600 0.378 0.000 1.018 202 K CA -0.213 56.139 56.287 0.108 0.000 0.981 202 K CB 0.392 32.464 32.500 -0.713 0.000 0.933 202 K HN 0.436 nan 8.250 nan 0.000 0.477 203 F N 3.280 123.327 119.950 0.161 0.000 2.612 203 F HA 0.375 4.902 4.527 -0.000 0.000 0.332 203 F C -1.207 174.660 175.800 0.111 0.000 1.167 203 F CA -0.195 57.934 58.000 0.215 0.000 0.970 203 F CB 1.758 40.887 39.000 0.214 0.000 1.234 203 F HN 0.483 nan 8.300 nan 0.000 0.453 204 S N 5.929 121.441 115.700 -0.314 0.000 2.542 204 S HA 0.521 4.991 4.470 -0.000 0.000 0.276 204 S C -2.967 171.518 174.600 -0.191 0.000 1.148 204 S CA -1.178 56.916 58.200 -0.176 0.000 0.886 204 S CB 1.771 64.936 63.200 -0.059 0.000 1.109 204 S HN 0.376 nan 8.310 nan 0.000 0.458 205 P HA 0.251 nan 4.420 nan 0.000 0.260 205 P C 0.835 178.128 177.300 -0.012 0.000 1.185 205 P CA 1.471 64.516 63.100 -0.092 0.000 0.763 205 P CB 0.144 31.817 31.700 -0.045 0.000 0.776 206 G N 2.572 111.365 108.800 -0.012 0.000 2.199 206 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 206 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 206 G C -0.009 174.950 174.900 0.098 0.000 0.982 206 G CA -0.459 44.662 45.100 0.035 0.000 0.632 206 G HN 0.527 nan 8.290 nan 0.000 0.529 207 F N 1.816 121.751 119.950 -0.024 0.000 2.420 207 F HA 0.667 5.194 4.527 -0.000 0.000 0.352 207 F C 0.620 176.487 175.800 0.112 0.000 1.108 207 F CA -1.698 56.339 58.000 0.061 0.000 1.162 207 F CB 0.274 39.300 39.000 0.044 0.000 1.118 207 F HN 0.139 nan 8.300 nan 0.000 0.510 208 F N 9.036 128.599 119.950 -0.644 0.000 2.602 208 F HA 0.177 4.704 4.527 -0.000 0.000 0.367 208 F C -1.401 174.306 175.800 -0.155 0.000 1.126 208 F CA -1.302 56.451 58.000 -0.412 0.000 1.321 208 F CB 0.713 39.408 39.000 -0.510 0.000 1.094 208 F HN 0.404 nan 8.300 nan 0.000 0.594 209 P HA 0.199 nan 4.420 nan 0.000 0.262 209 P C 0.617 177.654 177.300 -0.439 0.000 1.304 209 P CA 1.065 63.416 63.100 -1.247 0.000 0.859 209 P CB 0.498 31.370 31.700 -1.379 0.000 1.310 210 G N -0.266 108.429 108.800 -0.175 0.000 2.213 210 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 210 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 210 G C 0.385 175.301 174.900 0.026 0.000 0.991 210 G CA 0.397 45.436 45.100 -0.101 0.000 0.629 210 G HN 0.588 nan 8.290 nan 0.000 0.517 211 T N -2.505 112.107 114.554 0.097 0.000 2.889 211 T HA 0.697 5.047 4.350 -0.000 0.000 0.278 211 T C 1.309 175.972 174.700 -0.062 0.000 0.995 211 T CA 0.379 62.567 62.100 0.147 0.000 0.966 211 T CB 1.730 70.691 68.868 0.155 0.000 1.237 211 T HN 2.104 nan 8.240 nan 0.000 0.591 212 G N 0.532 109.057 108.800 -0.458 0.000 2.255 212 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.239 212 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.239 212 G C -0.365 174.284 174.900 -0.419 0.000 1.083 212 G CA -0.088 44.512 45.100 -0.833 0.000 0.826 212 G HN 0.997 nan 8.290 nan 0.000 0.493 213 D N -0.842 119.204 120.400 -0.590 0.000 2.357 213 D HA 0.331 4.971 4.640 -0.000 0.000 0.242 213 D C 1.637 177.679 176.300 -0.429 0.000 1.153 213 D CA 0.140 53.583 54.000 -0.928 0.000 0.918 213 D CB 1.559 41.960 40.800 -0.666 0.000 1.181 213 D HN 0.243 nan 8.370 nan 0.000 0.435 214 V N 2.246 121.921 119.914 -0.398 0.000 2.568 214 V HA -0.226 3.894 4.120 -0.000 0.000 0.253 214 V C 1.923 177.998 176.094 -0.032 0.000 1.072 214 V CA 2.793 64.977 62.300 -0.193 0.000 1.084 214 V CB -0.446 31.237 31.823 -0.234 0.000 0.676 214 V HN 0.660 nan 8.190 nan 0.000 0.469 215 S N -1.415 114.211 115.700 -0.122 0.000 2.562 215 S HA 0.031 4.501 4.470 -0.000 0.000 0.221 215 S C 0.523 175.145 174.600 0.037 0.000 0.975 215 S CA 0.002 58.233 58.200 0.051 0.000 0.918 215 S CB -0.298 62.871 63.200 -0.053 0.000 0.772 215 S HN 0.617 nan 8.310 nan 0.000 0.531 216 D N 2.546 122.929 120.400 -0.028 0.000 2.336 216 D HA 0.276 4.916 4.640 -0.000 0.000 0.249 216 D C 0.796 177.088 176.300 -0.013 0.000 1.213 216 D CA 0.031 54.011 54.000 -0.034 0.000 0.870 216 D CB 1.647 42.418 40.800 -0.048 0.000 1.076 216 D HN 0.303 nan 8.370 nan 0.000 0.483 217 V N -0.027 119.850 119.914 -0.061 0.000 3.252 217 V HA 0.548 4.668 4.120 -0.000 0.000 0.320 217 V C 0.750 176.766 176.094 -0.131 0.000 1.459 217 V CA 0.261 62.511 62.300 -0.084 0.000 1.095 217 V CB -0.008 31.720 31.823 -0.157 0.000 0.997 217 V HN 0.666 nan 8.190 nan 0.000 0.469 218 G N 0.935 109.654 108.800 -0.135 0.000 2.710 218 G HA2 0.097 4.057 3.960 -0.000 0.000 0.668 218 G HA3 0.097 4.057 3.960 -0.000 0.000 0.668 218 G C -1.385 173.338 174.900 -0.295 0.000 1.320 218 G CA -0.253 44.736 45.100 -0.185 0.000 0.860 218 G HN 0.500 nan 8.290 nan 0.000 0.538 219 L N 0.720 121.688 121.223 -0.425 0.000 2.376 219 L HA 0.835 5.175 4.340 -0.000 0.000 0.258 219 L C 1.522 178.266 176.870 -0.211 0.000 1.013 219 L CA 1.008 55.592 54.840 -0.427 0.000 0.822 219 L CB 0.617 42.222 42.059 -0.756 0.000 1.388 219 L HN 2.696 nan 8.230 nan 0.000 0.413 220 G N 1.010 109.811 108.800 0.001 0.000 2.583 220 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.292 220 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.292 220 G C 0.889 175.854 174.900 0.109 0.000 1.203 220 G CA 1.477 46.665 45.100 0.148 0.000 0.987 220 G HN 0.956 nan 8.290 nan 0.000 0.554 221 K N 0.175 120.658 120.400 0.138 0.000 2.280 221 K HA 0.294 4.614 4.320 -0.000 0.000 0.202 221 K C 2.827 179.460 176.600 0.055 0.000 1.047 221 K CA 2.208 58.550 56.287 0.091 0.000 0.942 221 K CB -0.629 31.913 32.500 0.071 0.000 0.739 221 K HN 1.998 nan 8.250 nan 0.000 0.457 222 G N -0.130 108.711 108.800 0.068 0.000 3.042 222 G HA2 0.087 4.047 3.960 -0.000 0.000 0.212 222 G HA3 0.087 4.047 3.960 -0.000 0.000 0.212 222 G C 0.635 175.635 174.900 0.167 0.000 1.166 222 G CA -0.209 44.937 45.100 0.076 0.000 0.767 222 G HN 0.530 nan 8.290 nan 0.000 0.546 223 R N -0.161 120.383 120.500 0.074 0.000 2.502 223 R HA 0.146 4.486 4.340 -0.000 0.000 0.292 223 R C -0.083 176.205 176.300 -0.020 0.000 0.998 223 R CA 0.192 56.203 56.100 -0.150 0.000 1.056 223 R CB -0.250 29.869 30.300 -0.301 0.000 0.939 223 R HN 0.458 nan 8.270 nan 0.000 0.411 224 Y N 1.065 121.363 120.300 -0.004 0.000 4.936 224 Y HA -0.325 4.225 4.550 -0.000 0.000 0.266 224 Y C -0.155 175.577 175.900 -0.280 0.000 0.909 224 Y CA 0.651 58.663 58.100 -0.148 0.000 1.828 224 Y CB -1.934 36.404 38.460 -0.203 0.000 1.283 224 Y HN 0.684 nan 8.280 nan 0.000 0.511 225 Y N -0.279 120.048 120.300 0.045 0.000 2.485 225 Y HA 0.434 4.984 4.550 -0.000 0.000 0.260 225 Y C 0.665 176.528 175.900 -0.062 0.000 1.173 225 Y CA 0.172 58.254 58.100 -0.029 0.000 1.252 225 Y CB 0.892 39.347 38.460 -0.008 0.000 1.123 225 Y HN -0.067 nan 8.280 nan 0.000 0.524 226 S N 0.342 116.086 115.700 0.073 0.000 2.482 226 S HA 0.684 5.154 4.470 -0.000 0.000 0.303 226 S C -0.638 173.995 174.600 0.055 0.000 1.091 226 S CA -0.706 57.534 58.200 0.068 0.000 1.057 226 S CB 2.129 65.369 63.200 0.066 0.000 1.031 226 S HN -0.137 nan 8.310 nan 0.000 0.485 227 V N 3.774 123.735 119.914 0.079 0.000 2.588 227 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 227 V C -0.730 175.437 176.094 0.122 0.000 1.042 227 V CA -0.822 61.522 62.300 0.074 0.000 0.877 227 V CB 1.905 33.754 31.823 0.042 0.000 0.996 227 V HN 0.808 nan 8.190 nan 0.000 0.425 228 N N 2.670 121.425 118.700 0.092 0.000 2.346 228 N HA 0.543 5.283 4.740 -0.000 0.000 0.289 228 N C -1.171 174.311 175.510 -0.047 0.000 1.027 228 N CA -0.317 52.797 53.050 0.107 0.000 0.864 228 N CB 2.662 41.204 38.487 0.091 0.000 1.370 228 N HN 0.389 nan 8.380 nan 0.000 0.481 229 V N 3.497 123.311 119.914 -0.167 0.000 2.266 229 V HA 0.305 4.425 4.120 -0.000 0.000 0.271 229 V C -2.186 173.674 176.094 -0.390 0.000 1.032 229 V CA -1.574 60.587 62.300 -0.230 0.000 0.806 229 V CB 1.047 32.765 31.823 -0.175 0.000 1.052 229 V HN 0.467 nan 8.190 nan 0.000 0.449 230 P HA 0.415 nan 4.420 nan 0.000 0.276 230 P C -0.598 176.670 177.300 -0.053 0.000 1.243 230 P CA 0.177 63.167 63.100 -0.185 0.000 0.768 230 P CB 1.374 32.967 31.700 -0.180 0.000 0.856 231 I N 2.734 123.342 120.570 0.062 0.000 2.689 231 I HA 0.290 4.460 4.170 -0.000 0.000 0.299 231 I C 0.394 176.611 176.117 0.167 0.000 1.059 231 I CA -1.015 60.314 61.300 0.049 0.000 1.055 231 I CB 2.255 40.227 38.000 -0.046 0.000 1.243 231 I HN 0.159 nan 8.210 nan 0.000 0.425 232 Q N 2.379 122.217 119.800 0.063 0.000 2.180 232 Q HA 0.318 4.658 4.340 -0.000 0.000 0.241 232 Q C -1.028 175.049 176.000 0.128 0.000 0.970 232 Q CA -0.823 55.035 55.803 0.093 0.000 0.919 232 Q CB 0.832 29.592 28.738 0.036 0.000 1.222 232 Q HN 0.386 nan 8.270 nan 0.000 0.482 233 D N 0.030 120.503 120.400 0.122 0.000 2.548 233 D HA 0.180 4.820 4.640 -0.000 0.000 0.231 233 D C 0.941 177.292 176.300 0.086 0.000 1.142 233 D CA 1.907 55.995 54.000 0.146 0.000 0.866 233 D CB 0.308 41.148 40.800 0.065 0.000 1.190 233 D HN 0.734 nan 8.370 nan 0.000 0.469 234 G N 1.823 110.694 108.800 0.119 0.000 2.141 234 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.242 234 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.242 234 G C 0.567 175.447 174.900 -0.033 0.000 0.982 234 G CA -0.005 45.119 45.100 0.041 0.000 0.662 234 G HN 0.590 nan 8.290 nan 0.000 0.527 235 I N 0.841 121.328 120.570 -0.139 0.000 2.752 235 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 235 I C 0.729 176.777 176.117 -0.116 0.000 1.188 235 I CA 0.241 61.422 61.300 -0.198 0.000 1.427 235 I CB 0.450 38.204 38.000 -0.410 0.000 1.365 235 I HN 0.367 nan 8.210 nan 0.000 0.585 236 Q N 4.474 124.235 119.800 -0.066 0.000 2.333 236 Q HA 0.207 4.547 4.340 -0.000 0.000 0.266 236 Q C 0.268 176.264 176.000 -0.008 0.000 1.053 236 Q CA -0.912 54.867 55.803 -0.041 0.000 0.890 236 Q CB 1.128 29.846 28.738 -0.033 0.000 1.337 236 Q HN 0.591 nan 8.270 nan 0.000 0.474 237 D N 1.361 121.751 120.400 -0.016 0.000 2.126 237 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 237 D C 1.945 178.298 176.300 0.088 0.000 1.001 237 D CA 2.238 56.246 54.000 0.013 0.000 0.841 237 D CB -0.261 40.522 40.800 -0.029 0.000 0.949 237 D HN 0.760 nan 8.370 nan 0.000 0.446 238 E N 1.228 121.460 120.200 0.053 0.000 2.051 238 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 238 E C 1.934 178.586 176.600 0.087 0.000 0.991 238 E CA 1.814 58.259 56.400 0.075 0.000 0.799 238 E CB -0.669 29.049 29.700 0.030 0.000 0.748 238 E HN 0.345 nan 8.360 nan 0.000 0.449 239 K N -1.621 118.803 120.400 0.039 0.000 2.057 239 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 239 K C 2.184 178.779 176.600 -0.009 0.000 1.050 239 K CA 1.320 57.603 56.287 -0.008 0.000 0.935 239 K CB -0.372 32.102 32.500 -0.044 0.000 0.715 239 K HN 0.464 nan 8.250 nan 0.000 0.439 240 Y N 0.127 120.375 120.300 -0.087 0.000 2.128 240 Y HA -0.323 4.227 4.550 -0.000 0.000 0.284 240 Y C 2.109 177.981 175.900 -0.046 0.000 1.154 240 Y CA 2.105 60.148 58.100 -0.094 0.000 1.149 240 Y CB -0.460 37.952 38.460 -0.081 0.000 0.976 240 Y HN 0.211 nan 8.280 nan 0.000 0.505 241 Y N 0.637 121.015 120.300 0.131 0.000 2.224 241 Y HA -0.272 4.278 4.550 -0.000 0.000 0.289 241 Y C 2.422 178.263 175.900 -0.098 0.000 1.146 241 Y CA 1.987 60.106 58.100 0.033 0.000 1.182 241 Y CB -0.325 38.153 38.460 0.030 0.000 0.983 241 Y HN 0.230 nan 8.280 nan 0.000 0.524 242 Q N 0.169 119.855 119.800 -0.189 0.000 2.084 242 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 242 Q C 2.254 178.055 176.000 -0.332 0.000 0.978 242 Q CA 2.198 57.837 55.803 -0.274 0.000 0.844 242 Q CB -0.157 28.509 28.738 -0.120 0.000 0.898 242 Q HN 0.579 nan 8.270 nan 0.000 0.426 243 I N -0.262 120.129 120.570 -0.298 0.000 2.142 243 I HA -0.345 3.825 4.170 -0.000 0.000 0.240 243 I C 2.659 178.561 176.117 -0.357 0.000 1.078 243 I CA 0.726 61.841 61.300 -0.310 0.000 1.343 243 I CB -0.408 37.385 38.000 -0.344 0.000 1.046 243 I HN 0.392 nan 8.210 nan 0.000 0.405 244 C N 0.977 120.012 119.300 -0.442 0.000 2.413 244 C HA -0.209 4.251 4.460 -0.000 0.000 0.276 244 C C 2.872 177.615 174.990 -0.412 0.000 1.236 244 C CA 1.690 60.483 59.018 -0.376 0.000 1.735 244 C CB -0.957 26.617 27.740 -0.276 0.000 2.031 244 C HN 0.539 nan 8.230 nan 0.000 0.474 245 E N -0.267 119.515 120.200 -0.697 0.000 2.072 245 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 245 E C 2.285 178.598 176.600 -0.479 0.000 0.985 245 E CA 1.316 57.184 56.400 -0.887 0.000 0.801 245 E CB -0.297 28.654 29.700 -1.249 0.000 0.750 245 E HN 0.662 nan 8.360 nan 0.000 0.452 246 S N -0.375 115.117 115.700 -0.347 0.000 2.359 246 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 246 S C 2.034 176.571 174.600 -0.106 0.000 1.039 246 S CA 1.585 59.673 58.200 -0.187 0.000 1.042 246 S CB -0.305 62.795 63.200 -0.166 0.000 0.915 246 S HN 0.228 nan 8.310 nan 0.000 0.439 247 V N 1.931 121.777 119.914 -0.114 0.000 2.307 247 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 247 V C 2.438 178.558 176.094 0.044 0.000 1.045 247 V CA 1.778 64.053 62.300 -0.041 0.000 1.024 247 V CB -0.655 31.133 31.823 -0.059 0.000 0.651 247 V HN 0.477 nan 8.190 nan 0.000 0.449 248 L N -0.121 121.145 121.223 0.072 0.000 2.083 248 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 248 L C 2.581 179.728 176.870 0.460 0.000 1.083 248 L CA 1.813 56.840 54.840 0.312 0.000 0.752 248 L CB -0.610 41.683 42.059 0.390 0.000 0.899 248 L HN 0.353 nan 8.230 nan 0.000 0.433 249 K N 0.108 120.704 120.400 0.326 0.000 2.032 249 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 249 K C 2.008 178.757 176.600 0.248 0.000 1.048 249 K CA 1.370 57.876 56.287 0.366 0.000 0.927 249 K CB 0.119 32.749 32.500 0.216 0.000 0.712 249 K HN 0.206 nan 8.250 nan 0.000 0.441 250 E N 0.401 120.685 120.200 0.140 0.000 2.072 250 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 250 E C 2.174 178.824 176.600 0.083 0.000 0.985 250 E CA 0.892 57.341 56.400 0.081 0.000 0.801 250 E CB -0.245 29.472 29.700 0.028 0.000 0.750 250 E HN 0.149 nan 8.360 nan 0.000 0.452 251 V N 0.977 120.959 119.914 0.113 0.000 2.261 251 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 251 V C 2.261 178.418 176.094 0.105 0.000 1.047 251 V CA 1.907 64.266 62.300 0.097 0.000 1.015 251 V CB -0.658 31.233 31.823 0.113 0.000 0.642 251 V HN 0.234 nan 8.190 nan 0.000 0.446 252 Y N 0.411 120.683 120.300 -0.048 0.000 2.165 252 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 252 Y C 2.754 178.556 175.900 -0.164 0.000 1.155 252 Y CA 2.265 60.195 58.100 -0.283 0.000 1.164 252 Y CB -0.216 37.915 38.460 -0.547 0.000 0.978 252 Y HN 0.187 nan 8.280 nan 0.000 0.513 253 Q N 0.036 119.828 119.800 -0.014 0.000 2.119 253 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 253 Q C 2.295 178.232 176.000 -0.105 0.000 0.972 253 Q CA 1.477 57.235 55.803 -0.075 0.000 0.847 253 Q CB -0.265 28.494 28.738 0.036 0.000 0.903 253 Q HN 0.603 nan 8.270 nan 0.000 0.433 254 A N -0.638 122.157 122.820 -0.041 0.000 1.935 254 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 254 A C 1.667 179.270 177.584 0.033 0.000 1.178 254 A CA 0.777 52.803 52.037 -0.018 0.000 0.640 254 A CB -0.456 18.535 19.000 -0.014 0.000 0.825 254 A HN 0.414 nan 8.150 nan 0.000 0.447 255 F N -0.061 119.805 119.950 -0.141 0.000 2.582 255 F HA 0.258 4.785 4.527 -0.000 0.000 0.290 255 F C 0.611 176.312 175.800 -0.166 0.000 1.115 255 F CA 0.178 58.125 58.000 -0.089 0.000 1.445 255 F CB 0.068 39.041 39.000 -0.045 0.000 1.126 255 F HN 0.277 nan 8.300 nan 0.000 0.574 256 N N 2.229 120.705 118.700 -0.374 0.000 2.650 256 N HA -0.144 4.596 4.740 -0.000 0.000 0.272 256 N C -2.514 172.666 175.510 -0.551 0.000 1.058 256 N CA 0.419 53.120 53.050 -0.582 0.000 0.765 256 N CB -0.575 37.634 38.487 -0.463 0.000 0.902 256 N HN 0.155 nan 8.380 nan 0.000 0.551 257 P HA 0.027 nan 4.420 nan 0.000 0.269 257 P C 0.491 177.691 177.300 -0.167 0.000 1.215 257 P CA -0.078 62.907 63.100 -0.192 0.000 0.780 257 P CB 0.770 32.518 31.700 0.081 0.000 0.898 258 K N 0.158 120.495 120.400 -0.105 0.000 2.354 258 K HA 0.390 4.710 4.320 -0.000 0.000 0.194 258 K C 0.736 177.217 176.600 -0.198 0.000 1.045 258 K CA 0.231 56.493 56.287 -0.042 0.000 1.026 258 K CB 0.478 33.039 32.500 0.102 0.000 0.866 258 K HN 0.620 nan 8.250 nan 0.000 0.530 259 A N 0.142 122.833 122.820 -0.216 0.000 2.606 259 A HA 0.646 4.966 4.320 -0.000 0.000 0.293 259 A C -1.375 176.157 177.584 -0.088 0.000 1.082 259 A CA -0.611 51.208 52.037 -0.364 0.000 0.685 259 A CB 1.595 20.153 19.000 -0.737 0.000 1.284 259 A HN -0.150 nan 8.150 nan 0.000 0.408 260 V N 0.479 120.364 119.914 -0.049 0.000 2.656 260 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 260 V C -0.694 175.417 176.094 0.027 0.000 1.051 260 V CA -0.616 61.724 62.300 0.067 0.000 0.893 260 V CB 1.785 33.713 31.823 0.176 0.000 0.999 260 V HN 0.748 nan 8.190 nan 0.000 0.426 261 V N 5.429 125.386 119.914 0.072 0.000 2.409 261 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 261 V C -0.632 175.462 176.094 -0.001 0.000 1.020 261 V CA -0.505 61.844 62.300 0.082 0.000 0.848 261 V CB 1.567 33.520 31.823 0.217 0.000 0.990 261 V HN 0.654 nan 8.190 nan 0.000 0.430 262 L N 4.827 126.015 121.223 -0.058 0.000 2.319 262 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 262 L C -0.372 176.425 176.870 -0.122 0.000 1.005 262 L CA 0.135 54.902 54.840 -0.121 0.000 0.828 262 L CB 1.592 43.611 42.059 -0.066 0.000 1.227 262 L HN 0.660 nan 8.230 nan 0.000 0.415 263 Q N 5.412 125.107 119.800 -0.174 0.000 2.314 263 Q HA 0.387 4.726 4.340 -0.000 0.000 0.259 263 Q C -1.104 174.879 176.000 -0.027 0.000 0.951 263 Q CA -0.271 55.469 55.803 -0.105 0.000 0.909 263 Q CB 1.384 30.074 28.738 -0.080 0.000 1.236 263 Q HN 0.860 nan 8.270 nan 0.000 0.444 264 L N 3.522 124.764 121.223 0.032 0.000 3.096 264 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 264 L C 0.865 177.930 176.870 0.325 0.000 1.311 264 L CA -0.730 54.222 54.840 0.188 0.000 0.943 264 L CB 0.832 43.066 42.059 0.290 0.000 1.348 264 L HN 0.661 nan 8.230 nan 0.000 0.562 265 G N 0.387 109.301 108.800 0.189 0.000 2.138 265 G HA2 0.111 4.071 3.960 -0.000 0.000 0.244 265 G HA3 0.111 4.071 3.960 -0.000 0.000 0.244 265 G C 0.852 175.883 174.900 0.219 0.000 1.166 265 G CA 0.415 45.651 45.100 0.227 0.000 0.902 265 G HN 0.542 nan 8.290 nan 0.000 0.460 266 A N 2.082 124.967 122.820 0.108 0.000 2.370 266 A HA 0.230 4.550 4.320 -0.000 0.000 0.238 266 A C 1.533 179.018 177.584 -0.164 0.000 1.289 266 A CA 0.703 52.655 52.037 -0.143 0.000 0.885 266 A CB 0.069 18.701 19.000 -0.613 0.000 0.961 266 A HN 0.652 nan 8.150 nan 0.000 0.499 267 D N -0.732 119.624 120.400 -0.074 0.000 2.336 267 D HA -0.093 4.547 4.640 -0.000 0.000 0.229 267 D C 1.267 177.574 176.300 0.011 0.000 1.061 267 D CA 1.180 55.173 54.000 -0.011 0.000 0.875 267 D CB -0.903 39.989 40.800 0.153 0.000 0.904 267 D HN 0.353 nan 8.370 nan 0.000 0.525 268 T N -2.270 112.284 114.554 0.001 0.000 3.081 268 T HA 0.120 4.470 4.350 -0.000 0.000 0.255 268 T C 1.018 175.746 174.700 0.047 0.000 1.113 268 T CA -0.356 61.773 62.100 0.048 0.000 1.082 268 T CB -0.015 68.931 68.868 0.130 0.000 0.939 268 T HN -0.017 nan 8.240 nan 0.000 0.506 269 I N 2.749 123.303 120.570 -0.027 0.000 2.496 269 I HA 0.393 4.563 4.170 -0.000 0.000 0.285 269 I C 1.146 177.242 176.117 -0.035 0.000 1.080 269 I CA -1.274 59.989 61.300 -0.061 0.000 1.404 269 I CB -0.212 37.712 38.000 -0.127 0.000 1.403 269 I HN 0.281 nan 8.210 nan 0.000 0.539 270 A N 4.784 127.584 122.820 -0.032 0.000 2.584 270 A HA 0.343 4.662 4.320 -0.000 0.000 0.239 270 A C 1.350 178.914 177.584 -0.034 0.000 1.043 270 A CA 0.817 52.841 52.037 -0.021 0.000 0.756 270 A CB -0.484 18.496 19.000 -0.033 0.000 0.963 270 A HN 1.428 nan 8.150 nan 0.000 0.511 271 G N 1.372 110.162 108.800 -0.017 0.000 2.194 271 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 271 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 271 G C 0.170 175.063 174.900 -0.012 0.000 0.987 271 G CA 0.339 45.425 45.100 -0.023 0.000 0.635 271 G HN 1.050 nan 8.290 nan 0.000 0.520 272 D N 1.348 121.750 120.400 0.002 0.000 2.443 272 D HA 0.239 4.879 4.640 -0.000 0.000 0.239 272 D C -0.552 175.800 176.300 0.086 0.000 1.136 272 D CA -0.876 53.150 54.000 0.043 0.000 0.879 272 D CB 1.354 42.189 40.800 0.058 0.000 1.195 272 D HN 0.093 nan 8.370 nan 0.000 0.443 273 P HA -0.124 nan 4.420 nan 0.000 0.221 273 P C 1.518 178.901 177.300 0.138 0.000 1.145 273 P CA 0.789 63.953 63.100 0.107 0.000 0.795 273 P CB 0.123 31.883 31.700 0.101 0.000 0.775 274 M N -1.533 118.189 119.600 0.203 0.000 2.358 274 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 274 M C 0.726 177.129 176.300 0.171 0.000 1.064 274 M CA 0.673 56.115 55.300 0.235 0.000 1.093 274 M CB -1.825 30.957 32.600 0.305 0.000 1.401 274 M HN -0.018 nan 8.290 nan 0.000 0.440 275 C N 0.930 120.300 119.300 0.117 0.000 3.886 275 C HA -0.163 4.297 4.460 -0.000 0.000 0.295 275 C C 1.712 176.750 174.990 0.079 0.000 1.411 275 C CA 0.436 59.505 59.018 0.085 0.000 2.059 275 C CB -3.177 24.610 27.740 0.078 0.000 1.329 275 C HN 0.575 nan 8.230 nan 0.000 0.670 276 S N -1.568 114.171 115.700 0.066 0.000 3.200 276 S HA 0.385 4.855 4.470 -0.000 0.000 0.209 276 S C 0.530 175.264 174.600 0.222 0.000 0.869 276 S CA 0.037 58.259 58.200 0.036 0.000 0.820 276 S CB -0.000 63.087 63.200 -0.189 0.000 0.834 276 S HN 0.580 nan 8.310 nan 0.000 0.622 277 F N 2.013 121.954 119.950 -0.014 0.000 2.368 277 F HA 0.362 4.889 4.527 -0.000 0.000 0.308 277 F C 0.976 176.763 175.800 -0.023 0.000 1.198 277 F CA -0.544 57.448 58.000 -0.013 0.000 1.130 277 F CB 0.389 39.384 39.000 -0.009 0.000 1.300 277 F HN 0.171 nan 8.300 nan 0.000 0.537 278 N N 1.298 120.089 118.700 0.152 0.000 2.610 278 N HA 0.152 4.892 4.740 -0.000 0.000 0.307 278 N C -0.951 174.556 175.510 -0.005 0.000 1.813 278 N CA -0.111 52.968 53.050 0.048 0.000 0.901 278 N CB 0.152 38.651 38.487 0.022 0.000 1.354 278 N HN 0.324 nan 8.380 nan 0.000 0.491 279 M N 0.122 119.715 119.600 -0.011 0.000 2.283 279 M HA 0.361 4.841 4.480 -0.000 0.000 0.314 279 M C 0.870 177.112 176.300 -0.096 0.000 1.153 279 M CA -0.270 54.979 55.300 -0.085 0.000 1.084 279 M CB 0.957 33.465 32.600 -0.153 0.000 1.468 279 M HN 0.272 nan 8.290 nan 0.000 0.474 280 T N -2.364 112.115 114.554 -0.125 0.000 2.930 280 T HA 0.526 4.876 4.350 -0.000 0.000 0.290 280 T C -2.392 172.199 174.700 -0.183 0.000 1.052 280 T CA -1.806 60.200 62.100 -0.157 0.000 1.017 280 T CB 1.898 70.663 68.868 -0.172 0.000 1.137 280 T HN 0.284 nan 8.240 nan 0.000 0.511 281 P HA -0.060 nan 4.420 nan 0.000 0.220 281 P C 1.625 178.785 177.300 -0.233 0.000 1.144 281 P CA 0.470 63.445 63.100 -0.209 0.000 0.800 281 P CB -0.125 31.393 31.700 -0.303 0.000 0.772 282 V N -0.263 119.414 119.914 -0.394 0.000 2.343 282 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 282 V C 2.585 178.644 176.094 -0.058 0.000 1.051 282 V CA 2.476 64.636 62.300 -0.233 0.000 1.036 282 V CB -1.864 29.812 31.823 -0.244 0.000 0.654 282 V HN 0.176 nan 8.190 nan 0.000 0.451 283 G N 0.363 109.114 108.800 -0.081 0.000 2.421 283 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 283 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 283 G C 1.460 176.377 174.900 0.028 0.000 1.171 283 G CA 0.856 45.937 45.100 -0.032 0.000 0.775 283 G HN 0.368 nan 8.290 nan 0.000 0.543 284 I N 2.072 122.637 120.570 -0.008 0.000 2.286 284 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 284 I C 3.017 179.215 176.117 0.135 0.000 1.115 284 I CA 1.226 62.563 61.300 0.063 0.000 1.392 284 I CB -1.618 36.411 38.000 0.048 0.000 1.065 284 I HN 0.227 nan 8.210 nan 0.000 0.418 285 G N 0.901 109.797 108.800 0.159 0.000 2.422 285 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 285 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 285 G C 1.806 176.749 174.900 0.071 0.000 1.146 285 G CA 0.373 45.582 45.100 0.183 0.000 0.769 285 G HN 0.357 nan 8.290 nan 0.000 0.547 286 K N -0.310 120.087 120.400 -0.006 0.000 2.097 286 K HA -0.060 4.259 4.320 -0.000 0.000 0.205 286 K C 2.624 179.263 176.600 0.064 0.000 1.050 286 K CA 1.106 57.276 56.287 -0.194 0.000 0.938 286 K CB -0.325 31.757 32.500 -0.697 0.000 0.718 286 K HN 0.357 nan 8.250 nan 0.000 0.442 287 C N 0.843 120.299 119.300 0.261 0.000 2.432 287 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 287 C C 2.558 177.639 174.990 0.150 0.000 1.249 287 C CA 0.147 59.351 59.018 0.311 0.000 1.725 287 C CB -0.806 27.117 27.740 0.304 0.000 2.028 287 C HN 0.447 nan 8.230 nan 0.000 0.477 288 L N 1.677 122.960 121.223 0.100 0.000 2.012 288 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 288 L C 2.431 179.278 176.870 -0.039 0.000 1.073 288 L CA 1.920 56.776 54.840 0.027 0.000 0.748 288 L CB -0.821 41.274 42.059 0.060 0.000 0.891 288 L HN 0.264 nan 8.230 nan 0.000 0.431 289 K N -1.646 118.745 120.400 -0.016 0.000 2.063 289 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 289 K C 2.187 178.722 176.600 -0.109 0.000 1.048 289 K CA 2.019 58.271 56.287 -0.059 0.000 0.928 289 K CB -0.528 31.946 32.500 -0.043 0.000 0.713 289 K HN 0.389 nan 8.250 nan 0.000 0.442 290 Y N 1.509 121.707 120.300 -0.170 0.000 2.181 290 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 290 Y C 1.906 177.360 175.900 -0.744 0.000 1.146 290 Y CA 1.389 59.318 58.100 -0.285 0.000 1.164 290 Y CB -0.118 38.281 38.460 -0.102 0.000 0.982 290 Y HN -0.033 nan 8.280 nan 0.000 0.515 291 I N -0.567 119.592 120.570 -0.685 0.000 2.252 291 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 291 I C 2.213 177.897 176.117 -0.721 0.000 1.102 291 I CA 1.158 61.785 61.300 -1.121 0.000 1.385 291 I CB -0.379 37.306 38.000 -0.524 0.000 1.064 291 I HN 0.215 nan 8.210 nan 0.000 0.414 292 L N 0.531 121.522 121.223 -0.387 0.000 2.131 292 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 292 L C 2.677 179.415 176.870 -0.219 0.000 1.092 292 L CA 1.193 55.901 54.840 -0.219 0.000 0.759 292 L CB -0.696 41.277 42.059 -0.144 0.000 0.903 292 L HN 0.441 nan 8.230 nan 0.000 0.435 293 Q N -0.181 119.410 119.800 -0.348 0.000 2.364 293 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 293 Q C 1.754 177.649 176.000 -0.174 0.000 0.970 293 Q CA 1.197 56.834 55.803 -0.277 0.000 0.888 293 Q CB -0.129 28.408 28.738 -0.334 0.000 0.951 293 Q HN 0.520 nan 8.270 nan 0.000 0.469 294 W N 0.990 122.113 121.300 -0.296 0.000 2.465 294 W HA -0.013 4.647 4.660 -0.000 0.000 0.268 294 W C 0.627 177.083 176.519 -0.105 0.000 1.242 294 W CA 0.827 58.006 57.345 -0.276 0.000 1.248 294 W CB -0.516 28.771 29.460 -0.288 0.000 1.118 294 W HN 0.379 nan 8.180 nan 0.000 0.587 295 Q N -0.885 118.982 119.800 0.111 0.000 2.468 295 Q HA -0.207 4.133 4.340 -0.000 0.000 0.289 295 Q C -0.364 175.685 176.000 0.082 0.000 1.299 295 Q CA 0.307 56.149 55.803 0.064 0.000 0.838 295 Q CB -1.948 26.816 28.738 0.042 0.000 1.195 295 Q HN 0.188 nan 8.270 nan 0.000 0.456 296 L N -0.368 120.921 121.223 0.109 0.000 2.375 296 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 296 L C 0.744 177.590 176.870 -0.039 0.000 1.058 296 L CA -0.634 54.233 54.840 0.046 0.000 0.803 296 L CB 0.938 43.054 42.059 0.095 0.000 1.212 296 L HN 0.235 nan 8.230 nan 0.000 0.451 297 A N 1.224 123.945 122.820 -0.164 0.000 2.561 297 A HA 0.319 4.639 4.320 -0.000 0.000 0.251 297 A C -0.062 177.417 177.584 -0.176 0.000 1.062 297 A CA 0.402 52.313 52.037 -0.210 0.000 0.761 297 A CB -0.508 18.218 19.000 -0.457 0.000 0.986 297 A HN 0.649 nan 8.150 nan 0.000 0.510 298 T N 3.948 118.443 114.554 -0.098 0.000 2.881 298 T HA 0.434 4.784 4.350 -0.000 0.000 0.291 298 T C -0.807 173.842 174.700 -0.086 0.000 0.990 298 T CA -0.373 61.684 62.100 -0.072 0.000 0.976 298 T CB 1.040 69.880 68.868 -0.047 0.000 0.970 298 T HN 0.586 nan 8.240 nan 0.000 0.438 299 L N 5.575 126.750 121.223 -0.080 0.000 2.265 299 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 299 L C -0.963 175.828 176.870 -0.132 0.000 1.033 299 L CA -0.946 53.837 54.840 -0.096 0.000 0.814 299 L CB 0.089 42.114 42.059 -0.056 0.000 1.203 299 L HN 0.510 nan 8.230 nan 0.000 0.423 300 I N 6.784 127.216 120.570 -0.230 0.000 2.336 300 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 300 I C -0.047 175.806 176.117 -0.439 0.000 0.991 300 I CA -0.345 60.746 61.300 -0.348 0.000 1.227 300 I CB 1.210 38.898 38.000 -0.521 0.000 1.366 300 I HN 0.559 nan 8.210 nan 0.000 0.466 301 L N 4.494 125.518 121.223 -0.332 0.000 2.323 301 L HA 0.699 5.039 4.340 -0.000 0.000 0.265 301 L C 0.977 177.664 176.870 -0.305 0.000 1.012 301 L CA -0.619 54.039 54.840 -0.304 0.000 0.820 301 L CB 2.046 44.001 42.059 -0.172 0.000 1.334 301 L HN 0.651 nan 8.230 nan 0.000 0.427 302 G N -0.529 108.039 108.800 -0.387 0.000 3.086 302 G HA2 0.681 4.641 3.960 -0.000 0.000 0.159 302 G HA3 0.681 4.641 3.960 -0.000 0.000 0.159 302 G C 0.100 174.780 174.900 -0.366 0.000 1.654 302 G CA 0.287 44.997 45.100 -0.650 0.000 1.078 302 G HN 0.977 nan 8.290 nan 0.000 0.558 303 G N -2.112 106.486 108.800 -0.337 0.000 2.384 303 G HA2 0.510 4.470 3.960 -0.000 0.000 0.150 303 G HA3 0.510 4.470 3.960 -0.000 0.000 0.150 303 G C 0.359 175.063 174.900 -0.328 0.000 1.269 303 G CA 0.246 44.942 45.100 -0.674 0.000 1.094 303 G HN 1.405 nan 8.290 nan 0.000 0.467 304 G N -0.818 107.922 108.800 -0.100 0.000 2.664 304 G HA2 0.654 4.614 3.960 -0.000 0.000 0.242 304 G HA3 0.654 4.614 3.960 -0.000 0.000 0.242 304 G C 0.603 175.246 174.900 -0.429 0.000 1.225 304 G CA 0.821 45.864 45.100 -0.094 0.000 0.849 304 G HN 2.179 nan 8.290 nan 0.000 0.581 305 G N -0.842 107.204 108.800 -1.257 0.000 1.968 305 G HA2 0.215 4.175 3.960 -0.000 0.000 0.183 305 G HA3 0.215 4.175 3.960 -0.000 0.000 0.183 305 G C -0.526 173.864 174.900 -0.851 0.000 1.665 305 G CA -0.541 44.051 45.100 -0.847 0.000 1.015 305 G HN 0.652 nan 8.290 nan 0.000 0.624 306 Y N 1.007 121.268 120.300 -0.065 0.000 2.453 306 Y HA 0.342 4.892 4.550 -0.000 0.000 0.247 306 Y C 1.325 177.171 175.900 -0.091 0.000 1.124 306 Y CA -0.630 57.431 58.100 -0.066 0.000 1.243 306 Y CB 1.030 39.482 38.460 -0.013 0.000 1.213 306 Y HN 0.475 nan 8.280 nan 0.000 0.523 307 N N 2.143 120.822 118.700 -0.034 0.000 2.439 307 N HA 0.116 4.856 4.740 -0.000 0.000 0.243 307 N C 0.681 176.086 175.510 -0.175 0.000 1.088 307 N CA 0.240 53.236 53.050 -0.091 0.000 0.940 307 N CB 0.701 39.131 38.487 -0.095 0.000 1.180 307 N HN 0.365 nan 8.380 nan 0.000 0.505 308 L N 2.855 123.977 121.223 -0.168 0.000 2.017 308 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 308 L C 2.383 179.102 176.870 -0.251 0.000 1.073 308 L CA 1.381 56.096 54.840 -0.208 0.000 0.745 308 L CB -0.585 41.365 42.059 -0.181 0.000 0.894 308 L HN 0.525 nan 8.230 nan 0.000 0.432 309 A N 0.413 123.052 122.820 -0.301 0.000 1.883 309 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 309 A C 2.058 179.537 177.584 -0.175 0.000 1.186 309 A CA 2.165 53.966 52.037 -0.394 0.000 0.624 309 A CB -0.662 17.934 19.000 -0.674 0.000 0.822 309 A HN 0.423 nan 8.150 nan 0.000 0.444 310 N N -0.444 118.137 118.700 -0.198 0.000 2.166 310 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 310 N C 1.713 177.048 175.510 -0.291 0.000 1.019 310 N CA 1.848 54.787 53.050 -0.184 0.000 0.856 310 N CB -0.690 37.693 38.487 -0.174 0.000 0.993 310 N HN 0.510 nan 8.380 nan 0.000 0.426 311 T N 0.365 114.673 114.554 -0.410 0.000 2.777 311 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 311 T C 1.907 176.169 174.700 -0.730 0.000 1.040 311 T CA 1.248 62.898 62.100 -0.750 0.000 1.141 311 T CB -0.317 68.055 68.868 -0.825 0.000 0.868 311 T HN 0.317 nan 8.240 nan 0.000 0.444 312 A N 1.808 124.417 122.820 -0.352 0.000 1.902 312 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 312 A C 2.362 179.892 177.584 -0.090 0.000 1.181 312 A CA 1.403 53.361 52.037 -0.132 0.000 0.623 312 A CB -0.502 18.556 19.000 0.097 0.000 0.818 312 A HN 0.388 nan 8.150 nan 0.000 0.443 313 R N -1.139 119.346 120.500 -0.025 0.000 2.080 313 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 313 R C 2.442 178.678 176.300 -0.105 0.000 1.137 313 R CA 1.632 57.721 56.100 -0.018 0.000 0.943 313 R CB -1.043 29.261 30.300 0.007 0.000 0.846 313 R HN 0.677 nan 8.270 nan 0.000 0.431 314 C N -0.009 119.159 119.300 -0.220 0.000 2.413 314 C HA -0.137 4.323 4.460 -0.000 0.000 0.278 314 C C 2.387 177.306 174.990 -0.118 0.000 1.224 314 C CA 0.563 59.456 59.018 -0.209 0.000 1.732 314 C CB -1.090 26.426 27.740 -0.374 0.000 2.050 314 C HN 0.626 nan 8.230 nan 0.000 0.463 315 W N 0.741 121.779 121.300 -0.438 0.000 2.402 315 W HA 0.039 4.699 4.660 -0.000 0.000 0.286 315 W C 2.598 178.759 176.519 -0.597 0.000 1.221 315 W CA 1.372 58.164 57.345 -0.922 0.000 1.257 315 W CB -1.855 26.622 29.460 -1.637 0.000 1.120 315 W HN 0.357 nan 8.180 nan 0.000 0.551 316 T N -0.035 114.431 114.554 -0.147 0.000 2.708 316 T HA -0.279 4.071 4.350 -0.000 0.000 0.266 316 T C 1.526 176.154 174.700 -0.121 0.000 1.037 316 T CA 1.764 63.791 62.100 -0.122 0.000 1.146 316 T CB -0.858 67.918 68.868 -0.154 0.000 0.865 316 T HN 0.141 nan 8.240 nan 0.000 0.435 317 Y N 1.786 121.969 120.300 -0.194 0.000 2.165 317 Y HA -0.111 4.438 4.550 -0.000 0.000 0.286 317 Y C 1.970 177.833 175.900 -0.061 0.000 1.155 317 Y CA 1.228 59.232 58.100 -0.161 0.000 1.164 317 Y CB -0.498 37.881 38.460 -0.137 0.000 0.978 317 Y HN 0.136 nan 8.280 nan 0.000 0.513 318 L N -1.031 120.217 121.223 0.041 0.000 2.141 318 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 318 L C 2.289 179.231 176.870 0.120 0.000 1.094 318 L CA 1.538 56.431 54.840 0.090 0.000 0.763 318 L CB -0.867 41.382 42.059 0.316 0.000 0.908 318 L HN 0.206 nan 8.230 nan 0.000 0.437 319 T N -0.131 114.535 114.554 0.188 0.000 2.746 319 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 319 T C 1.899 176.578 174.700 -0.035 0.000 1.039 319 T CA 1.387 63.594 62.100 0.177 0.000 1.142 319 T CB -0.518 68.475 68.868 0.208 0.000 0.866 319 T HN 0.557 nan 8.240 nan 0.000 0.444 320 G N 1.387 110.089 108.800 -0.164 0.000 2.446 320 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 320 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 320 G C 1.827 176.574 174.900 -0.255 0.000 1.168 320 G CA 1.232 46.186 45.100 -0.242 0.000 0.771 320 G HN 0.518 nan 8.290 nan 0.000 0.551 321 V N 0.376 120.081 119.914 -0.349 0.000 2.407 321 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 321 V C 2.621 178.635 176.094 -0.135 0.000 1.055 321 V CA 1.858 64.001 62.300 -0.262 0.000 1.049 321 V CB -0.393 31.259 31.823 -0.284 0.000 0.662 321 V HN 0.414 nan 8.190 nan 0.000 0.455 322 I N -0.037 120.482 120.570 -0.086 0.000 2.208 322 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 322 I C 2.376 178.455 176.117 -0.062 0.000 1.097 322 I CA 2.042 63.308 61.300 -0.056 0.000 1.363 322 I CB -0.228 37.758 38.000 -0.023 0.000 1.051 322 I HN 0.311 nan 8.210 nan 0.000 0.413 323 L N 0.217 121.398 121.223 -0.070 0.000 2.554 323 L HA 0.138 4.478 4.340 -0.000 0.000 0.226 323 L C 1.409 178.238 176.870 -0.069 0.000 1.137 323 L CA 0.472 55.274 54.840 -0.064 0.000 0.863 323 L CB -0.418 41.603 42.059 -0.064 0.000 0.985 323 L HN 0.474 nan 8.230 nan 0.000 0.451 324 G N 0.668 109.416 108.800 -0.087 0.000 2.246 324 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 324 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 324 G C -0.004 174.849 174.900 -0.079 0.000 1.055 324 G CA 0.040 45.091 45.100 -0.081 0.000 0.851 324 G HN 0.181 nan 8.290 nan 0.000 0.500 325 K N 0.231 120.570 120.400 -0.101 0.000 2.316 325 K HA 0.660 4.980 4.320 -0.000 0.000 0.251 325 K C 0.223 176.760 176.600 -0.105 0.000 0.934 325 K CA -0.210 56.026 56.287 -0.084 0.000 0.802 325 K CB 1.892 34.349 32.500 -0.073 0.000 1.171 325 K HN 0.414 nan 8.250 nan 0.000 0.426 326 T N 1.644 116.161 114.554 -0.062 0.000 2.744 326 T HA 0.495 4.845 4.350 -0.000 0.000 0.291 326 T C 0.176 174.864 174.700 -0.020 0.000 0.957 326 T CA -0.725 61.348 62.100 -0.044 0.000 1.002 326 T CB 0.061 68.924 68.868 -0.009 0.000 0.919 326 T HN 0.346 nan 8.240 nan 0.000 0.468 327 L N 3.487 124.689 121.223 -0.034 0.000 2.379 327 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 327 L C 1.158 178.092 176.870 0.106 0.000 1.084 327 L CA -1.082 53.754 54.840 -0.007 0.000 0.802 327 L CB 1.302 43.193 42.059 -0.280 0.000 1.175 327 L HN 0.716 nan 8.230 nan 0.000 0.448 328 S N 0.405 116.248 115.700 0.238 0.000 2.558 328 S HA -0.059 4.411 4.470 -0.000 0.000 0.288 328 S C 1.264 176.007 174.600 0.238 0.000 1.318 328 S CA 0.135 58.460 58.200 0.209 0.000 1.056 328 S CB 0.896 64.198 63.200 0.171 0.000 0.853 328 S HN 0.724 nan 8.310 nan 0.000 0.505 329 S N 2.630 118.416 115.700 0.144 0.000 2.428 329 S HA -0.060 4.410 4.470 -0.000 0.000 0.230 329 S C 0.726 175.416 174.600 0.149 0.000 1.014 329 S CA 0.685 58.960 58.200 0.125 0.000 0.957 329 S CB -0.416 62.830 63.200 0.077 0.000 0.784 329 S HN 0.859 nan 8.310 nan 0.000 0.499 330 E N 1.594 121.875 120.200 0.134 0.000 2.351 330 E HA 0.055 4.405 4.350 -0.000 0.000 0.266 330 E C -0.487 176.181 176.600 0.114 0.000 1.031 330 E CA -0.356 56.119 56.400 0.125 0.000 0.911 330 E CB 0.285 30.032 29.700 0.078 0.000 0.986 330 E HN 0.312 nan 8.360 nan 0.000 0.446 331 I N 7.425 128.090 120.570 0.158 0.000 2.517 331 I HA 0.089 4.259 4.170 -0.000 0.000 0.285 331 I C -1.952 174.222 176.117 0.097 0.000 1.106 331 I CA -1.933 59.417 61.300 0.083 0.000 1.402 331 I CB 0.158 38.207 38.000 0.080 0.000 1.399 331 I HN 0.415 nan 8.210 nan 0.000 0.535 332 P HA 0.087 nan 4.420 nan 0.000 0.274 332 P C -0.416 176.890 177.300 0.010 0.000 1.231 332 P CA -0.426 62.562 63.100 -0.187 0.000 0.790 332 P CB 0.562 32.014 31.700 -0.412 0.000 0.951 333 D N 1.870 122.139 120.400 -0.218 0.000 2.493 333 D HA 0.052 4.691 4.640 -0.000 0.000 0.240 333 D C 0.102 176.420 176.300 0.030 0.000 1.142 333 D CA 1.145 54.939 54.000 -0.342 0.000 0.872 333 D CB 0.131 40.651 40.800 -0.467 0.000 1.173 333 D HN 0.510 nan 8.370 nan 0.000 0.467 334 H N 0.597 119.632 119.070 -0.058 0.000 2.863 334 H HA 0.165 4.721 4.556 -0.000 0.000 0.274 334 H C 0.559 175.895 175.328 0.013 0.000 1.457 334 H CA -0.632 55.408 56.048 -0.013 0.000 1.151 334 H CB 0.285 30.059 29.762 0.020 0.000 1.844 334 H HN 0.416 nan 8.280 nan 0.000 0.562 335 E N 0.059 120.161 120.200 -0.163 0.000 2.086 335 E HA -0.156 4.193 4.350 -0.000 0.000 0.200 335 E C 0.198 176.426 176.600 -0.620 0.000 1.012 335 E CA 2.063 58.185 56.400 -0.463 0.000 0.812 335 E CB -0.090 29.190 29.700 -0.700 0.000 0.743 335 E HN 0.368 nan 8.360 nan 0.000 0.453 336 F N -0.609 119.192 119.950 -0.249 0.000 2.668 336 F HA 0.186 4.713 4.527 -0.000 0.000 0.297 336 F C 1.042 176.821 175.800 -0.035 0.000 1.124 336 F CA -0.513 57.443 58.000 -0.072 0.000 1.353 336 F CB -0.211 38.878 39.000 0.149 0.000 0.992 336 F HN 0.032 nan 8.300 nan 0.000 0.524 337 F N 1.847 121.605 119.950 -0.319 0.000 2.087 337 F HA -0.361 4.166 4.527 -0.000 0.000 0.299 337 F C 2.712 178.732 175.800 0.367 0.000 1.100 337 F CA 2.322 60.339 58.000 0.027 0.000 1.226 337 F CB -0.393 38.551 39.000 -0.094 0.000 0.983 337 F HN 0.146 nan 8.300 nan 0.000 0.479 338 T N -1.503 113.184 114.554 0.221 0.000 2.849 338 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 338 T C 1.957 176.684 174.700 0.045 0.000 1.066 338 T CA 0.875 63.077 62.100 0.171 0.000 1.130 338 T CB -1.022 67.937 68.868 0.151 0.000 0.864 338 T HN 0.344 nan 8.240 nan 0.000 0.481 339 A N 0.106 122.933 122.820 0.013 0.000 2.172 339 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 339 A C 1.620 178.910 177.584 -0.490 0.000 1.154 339 A CA 0.642 52.542 52.037 -0.228 0.000 0.701 339 A CB -0.882 17.951 19.000 -0.278 0.000 0.789 339 A HN 0.702 nan 8.150 nan 0.000 0.465 340 Y N -0.308 119.896 120.300 -0.161 0.000 2.457 340 Y HA 0.298 4.848 4.550 -0.000 0.000 0.263 340 Y C 1.773 177.255 175.900 -0.696 0.000 1.164 340 Y CA -0.438 57.508 58.100 -0.257 0.000 1.274 340 Y CB -0.164 38.253 38.460 -0.072 0.000 1.097 340 Y HN 0.279 nan 8.280 nan 0.000 0.523 341 G N 1.419 109.696 108.800 -0.871 0.000 2.636 341 G HA2 0.168 4.128 3.960 -0.000 0.000 0.246 341 G HA3 0.168 4.128 3.960 -0.000 0.000 0.246 341 G C -1.233 173.324 174.900 -0.572 0.000 1.216 341 G CA -0.777 43.582 45.100 -1.235 0.000 0.854 341 G HN 0.090 nan 8.290 nan 0.000 0.572 342 P HA 0.093 nan 4.420 nan 0.000 0.239 342 P C 0.381 177.412 177.300 -0.448 0.000 1.188 342 P CA 0.505 63.348 63.100 -0.430 0.000 0.794 342 P CB 0.652 32.256 31.700 -0.160 0.000 0.937 343 D N -0.765 119.409 120.400 -0.377 0.000 2.240 343 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 343 D C 0.222 176.530 176.300 0.013 0.000 0.963 343 D CA 0.456 54.385 54.000 -0.119 0.000 0.863 343 D CB -0.590 40.169 40.800 -0.069 0.000 0.973 343 D HN 0.116 nan 8.370 nan 0.000 0.501 344 Y N -0.687 119.602 120.300 -0.019 0.000 3.389 344 Y HA -0.226 4.324 4.550 -0.000 0.000 0.213 344 Y C 0.172 176.101 175.900 0.049 0.000 1.272 344 Y CA -0.124 57.962 58.100 -0.024 0.000 1.444 344 Y CB -2.294 36.111 38.460 -0.092 0.000 1.445 344 Y HN -0.077 nan 8.280 nan 0.000 0.583 345 V N -2.898 117.095 119.914 0.131 0.000 2.919 345 V HA 0.614 4.734 4.120 -0.000 0.000 0.316 345 V C 0.749 176.903 176.094 0.100 0.000 1.077 345 V CA -1.050 61.318 62.300 0.114 0.000 0.977 345 V CB 1.963 33.829 31.823 0.072 0.000 1.039 345 V HN 0.086 nan 8.190 nan 0.000 0.441 346 L N 1.107 122.389 121.223 0.099 0.000 2.093 346 L HA 0.229 4.569 4.340 -0.000 0.000 0.208 346 L C 1.235 178.100 176.870 -0.008 0.000 1.085 346 L CA 1.516 56.396 54.840 0.066 0.000 0.755 346 L CB -0.709 41.394 42.059 0.073 0.000 0.904 346 L HN 0.927 nan 8.230 nan 0.000 0.435 347 E N -0.264 119.920 120.200 -0.026 0.000 2.383 347 E HA 0.316 4.666 4.350 -0.000 0.000 0.264 347 E C -0.487 176.065 176.600 -0.080 0.000 1.050 347 E CA 0.261 56.610 56.400 -0.086 0.000 0.896 347 E CB 0.742 30.398 29.700 -0.072 0.000 0.982 347 E HN 0.165 nan 8.360 nan 0.000 0.424 348 I N 1.611 122.112 120.570 -0.116 0.000 2.412 348 I HA 0.202 4.372 4.170 -0.000 0.000 0.296 348 I C -0.199 175.864 176.117 -0.089 0.000 0.987 348 I CA -0.581 60.660 61.300 -0.099 0.000 1.180 348 I CB 1.827 39.755 38.000 -0.119 0.000 1.340 348 I HN 0.317 nan 8.210 nan 0.000 0.455 349 T N 6.805 121.318 114.554 -0.068 0.000 2.771 349 T HA 0.253 4.603 4.350 -0.000 0.000 0.291 349 T C -2.349 172.319 174.700 -0.053 0.000 0.954 349 T CA -1.098 60.968 62.100 -0.056 0.000 1.045 349 T CB 0.554 69.395 68.868 -0.045 0.000 0.917 349 T HN 0.324 nan 8.240 nan 0.000 0.484 350 P HA -0.090 nan 4.420 nan 0.000 0.259 350 P C -0.277 177.007 177.300 -0.027 0.000 1.120 350 P CA 0.432 63.511 63.100 -0.036 0.000 0.759 350 P CB 0.051 31.729 31.700 -0.036 0.000 0.704 351 S N 2.229 117.918 115.700 -0.018 0.000 2.593 351 S HA 0.082 4.552 4.470 -0.000 0.000 0.269 351 S C 0.459 175.054 174.600 -0.009 0.000 1.334 351 S CA -0.699 57.494 58.200 -0.012 0.000 1.015 351 S CB 0.632 63.831 63.200 -0.002 0.000 0.912 351 S HN 0.642 nan 8.310 nan 0.000 0.541 352 C N 3.631 122.927 119.300 -0.007 0.000 2.218 352 C HA 0.606 5.066 4.460 -0.000 0.000 0.353 352 C C 0.314 175.304 174.990 -0.000 0.000 1.070 352 C CA -0.262 58.752 59.018 -0.005 0.000 1.497 352 C CB -2.072 25.664 27.740 -0.006 0.000 1.951 352 C HN 0.806 nan 8.230 nan 0.000 0.493 353 R N 5.016 125.517 120.500 0.001 0.000 2.584 353 R HA 0.570 4.910 4.340 -0.000 0.000 0.276 353 R C -2.527 173.776 176.300 0.005 0.000 1.046 353 R CA -0.901 55.204 56.100 0.008 0.000 0.906 353 R CB 1.798 32.107 30.300 0.016 0.000 1.215 353 R HN 0.506 nan 8.270 nan 0.000 0.449 354 P HA 0.043 nan 4.420 nan 0.000 0.271 354 P C -1.075 176.225 177.300 -0.001 0.000 1.218 354 P CA -0.155 62.946 63.100 0.001 0.000 0.780 354 P CB 0.693 32.395 31.700 0.003 0.000 0.901 355 D N 2.261 122.655 120.400 -0.011 0.000 2.339 355 D HA 0.044 4.684 4.640 -0.000 0.000 0.241 355 D C 0.778 177.067 176.300 -0.019 0.000 1.183 355 D CA -0.287 53.700 54.000 -0.022 0.000 0.859 355 D CB 0.521 41.300 40.800 -0.036 0.000 1.067 355 D HN 0.069 nan 8.370 nan 0.000 0.484 356 R N 2.998 123.491 120.500 -0.012 0.000 2.320 356 R HA 0.104 4.444 4.340 -0.000 0.000 0.211 356 R C -0.171 176.121 176.300 -0.013 0.000 0.931 356 R CA -0.085 56.012 56.100 -0.004 0.000 1.071 356 R CB -0.265 30.041 30.300 0.010 0.000 1.025 356 R HN 0.423 nan 8.270 nan 0.000 0.495 357 N N 2.507 121.186 118.700 -0.036 0.000 2.415 357 N HA 0.028 4.768 4.740 -0.000 0.000 0.246 357 N C -0.318 175.163 175.510 -0.047 0.000 1.078 357 N CA 0.108 53.129 53.050 -0.049 0.000 0.942 357 N CB 1.248 39.683 38.487 -0.086 0.000 1.140 357 N HN -0.040 nan 8.380 nan 0.000 0.501 358 E N 2.795 122.978 120.200 -0.029 0.000 2.257 358 E HA 0.078 4.428 4.350 -0.000 0.000 0.278 358 E C -1.347 175.210 176.600 -0.071 0.000 1.049 358 E CA -1.553 54.830 56.400 -0.028 0.000 0.876 358 E CB 1.249 30.965 29.700 0.026 0.000 1.035 358 E HN 0.303 nan 8.360 nan 0.000 0.419 359 P HA -0.222 nan 4.420 nan 0.000 0.218 359 P C 1.004 178.176 177.300 -0.214 0.000 1.154 359 P CA 1.467 64.433 63.100 -0.223 0.000 0.872 359 P CB 0.148 31.639 31.700 -0.348 0.000 0.790 360 H N -1.630 117.425 119.070 -0.025 0.000 2.389 360 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 360 H C 2.194 177.507 175.328 -0.025 0.000 1.081 360 H CA 1.398 57.433 56.048 -0.022 0.000 1.345 360 H CB -0.309 29.444 29.762 -0.016 0.000 1.393 360 H HN 0.010 nan 8.280 nan 0.000 0.520 361 R N 1.103 121.648 120.500 0.075 0.000 2.073 361 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 361 R C 2.163 178.455 176.300 -0.014 0.000 1.120 361 R CA 0.649 56.764 56.100 0.024 0.000 0.967 361 R CB -0.618 29.689 30.300 0.013 0.000 0.862 361 R HN 0.114 nan 8.270 nan 0.000 0.436 362 I N 0.972 121.519 120.570 -0.038 0.000 2.163 362 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 362 I C 2.141 178.227 176.117 -0.051 0.000 1.085 362 I CA 1.431 62.692 61.300 -0.065 0.000 1.347 362 I CB -1.260 36.684 38.000 -0.093 0.000 1.044 362 I HN 0.287 nan 8.210 nan 0.000 0.408 363 Q N 0.907 120.687 119.800 -0.034 0.000 2.084 363 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 363 Q C 2.242 178.247 176.000 0.008 0.000 0.978 363 Q CA 1.803 57.597 55.803 -0.015 0.000 0.844 363 Q CB -0.380 28.360 28.738 0.002 0.000 0.898 363 Q HN 0.561 nan 8.270 nan 0.000 0.426 364 Q N -0.509 119.303 119.800 0.020 0.000 2.061 364 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 364 Q C 2.017 178.037 176.000 0.034 0.000 0.984 364 Q CA 1.796 57.617 55.803 0.029 0.000 0.846 364 Q CB -0.216 28.532 28.738 0.016 0.000 0.902 364 Q HN 0.525 nan 8.270 nan 0.000 0.421 365 I N 0.473 121.041 120.570 -0.004 0.000 2.163 365 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 365 I C 2.241 178.382 176.117 0.040 0.000 1.085 365 I CA 1.090 62.386 61.300 -0.007 0.000 1.347 365 I CB -0.215 37.749 38.000 -0.061 0.000 1.044 365 I HN 0.287 nan 8.210 nan 0.000 0.408 366 L N 0.265 121.489 121.223 0.001 0.000 2.083 366 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 366 L C 2.262 179.143 176.870 0.018 0.000 1.083 366 L CA 1.167 56.002 54.840 -0.009 0.000 0.752 366 L CB -0.771 41.263 42.059 -0.042 0.000 0.899 366 L HN 0.321 nan 8.230 nan 0.000 0.433 367 N N -0.633 118.088 118.700 0.036 0.000 2.166 367 N HA -0.234 4.506 4.740 -0.000 0.000 0.186 367 N C 1.723 177.272 175.510 0.065 0.000 1.019 367 N CA 1.246 54.319 53.050 0.039 0.000 0.856 367 N CB -0.396 38.119 38.487 0.046 0.000 0.993 367 N HN 0.318 nan 8.380 nan 0.000 0.426 368 Y N 1.360 121.647 120.300 -0.021 0.000 2.163 368 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 368 Y C 2.154 178.051 175.900 -0.004 0.000 1.136 368 Y CA 1.250 59.343 58.100 -0.010 0.000 1.147 368 Y CB -0.268 38.182 38.460 -0.017 0.000 0.987 368 Y HN -0.031 nan 8.280 nan 0.000 0.509 369 I N -0.036 120.599 120.570 0.107 0.000 2.226 369 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 369 I C 2.323 178.413 176.117 -0.044 0.000 1.100 369 I CA 1.594 62.910 61.300 0.027 0.000 1.374 369 I CB -0.399 37.623 38.000 0.037 0.000 1.057 369 I HN 0.120 nan 8.210 nan 0.000 0.413 370 K N 0.782 121.158 120.400 -0.040 0.000 2.063 370 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 370 K C 2.163 178.701 176.600 -0.104 0.000 1.048 370 K CA 1.580 57.831 56.287 -0.060 0.000 0.928 370 K CB -0.549 31.925 32.500 -0.043 0.000 0.713 370 K HN 0.457 nan 8.250 nan 0.000 0.442 371 G N 0.858 109.580 108.800 -0.130 0.000 2.446 371 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 371 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 371 G C 1.079 175.867 174.900 -0.187 0.000 1.168 371 G CA 1.300 46.295 45.100 -0.174 0.000 0.771 371 G HN 0.368 nan 8.290 nan 0.000 0.551 372 N N -0.163 118.420 118.700 -0.195 0.000 2.120 372 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 372 N C 1.814 177.247 175.510 -0.128 0.000 1.024 372 N CA 0.526 53.508 53.050 -0.113 0.000 0.852 372 N CB -0.135 38.360 38.487 0.013 0.000 1.003 372 N HN 0.092 nan 8.380 nan 0.000 0.424 373 L N 1.507 122.660 121.223 -0.116 0.000 2.456 373 L HA -0.026 4.314 4.340 -0.000 0.000 0.224 373 L C 1.666 178.437 176.870 -0.164 0.000 1.148 373 L CA 1.349 56.114 54.840 -0.125 0.000 0.825 373 L CB -0.485 41.525 42.059 -0.082 0.000 0.937 373 L HN 0.065 nan 8.230 nan 0.000 0.450 374 K N -1.510 118.758 120.400 -0.221 0.000 2.365 374 K HA -0.106 4.214 4.320 -0.000 0.000 0.199 374 K C 1.468 177.828 176.600 -0.401 0.000 1.045 374 K CA 0.689 56.800 56.287 -0.294 0.000 0.962 374 K CB -0.034 32.263 32.500 -0.338 0.000 0.759 374 K HN 0.433 nan 8.250 nan 0.000 0.469 375 H N -1.072 117.775 119.070 -0.372 0.000 2.551 375 H HA 0.078 4.634 4.556 -0.000 0.000 0.266 375 H C -0.161 175.043 175.328 -0.206 0.000 0.964 375 H CA -0.101 55.722 56.048 -0.375 0.000 1.180 375 H CB 0.555 29.816 29.762 -0.836 0.000 1.408 375 H HN -0.166 nan 8.280 nan 0.000 0.563 376 V N 1.799 121.627 119.914 -0.143 0.000 2.488 376 V HA 0.512 4.632 4.120 -0.000 0.000 0.277 376 V C 0.515 176.601 176.094 -0.014 0.000 1.046 376 V CA 0.083 62.295 62.300 -0.147 0.000 0.986 376 V CB 0.362 32.017 31.823 -0.279 0.000 0.989 376 V HN 0.255 nan 8.190 nan 0.000 0.475 377 V N 0.000 119.965 119.914 0.085 0.000 2.409 377 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 377 V CA 0.000 62.458 62.300 0.263 0.000 1.235 377 V CB 0.000 nan 31.823 nan 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556