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 2o2d_1_C DATA FIRST_RESID 46 DATA SEQUENCE ADTTLTSCAS WTQLQKLYEQ YGDEPIKKHF ETDSERGQRY SVKVSLGSKD DATA SEQUENCE ENFLFLDYSK SHINDEIKCA LLRLAEERGI RQFVQSVFRG ERVNTTENRP DATA SEQUENCE VLHIALRNRS NRPIYVDGKD VMPAVNKVLD QMRSFSEKVR TGEWKGHTGK DATA SEQUENCE AIRHVVNIGI GGSDLGPVMA TEALKPFSQR DLSLHFVSNV DGTHIAEVLK DATA SEQUENCE SIDIEATLFI VASKTFTTQE TITNALSARR ALLDYLRSRG IDEKGSVAKH DATA SEQUENCE FVALSTNNQK VKEFGIDEEN MFQFWDWVGG RYSMWSAIGL PIMISIGYEN DATA SEQUENCE FVELLTGAHV IDEHFANAPP EQNVPLLLAL VGVWYINFFG AVTHAILPYD DATA SEQUENCE QYLWRLPAYL QQLDMESNGK YVTRSGKTVS TLTGPIIFGE AGTNGQHAFY DATA SEQUENCE QLIHQGTNLI PCDFIGAIQS QNKIGDHHKI FMSNFFAQTE ALMIGKSPSE DATA SEQUENCE VRRELEAAGE RSAEKINALL PHKTFIGGRP SNTLLIKSLT PRALGAIIAM DATA SEQUENCE YEHKVLVQGA IWGIDSYDQW GVELGKVLAK SILPQLRPGM RVNNHDSSTN DATA SEQUENCE GLINMFNELS H 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 46 A HA 0.000 nan 4.320 nan 0.000 0.244 46 A C 0.000 177.560 177.584 -0.041 0.000 1.274 46 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 46 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 47 D N 1.840 122.213 120.400 -0.044 0.000 2.382 47 D HA 0.489 5.130 4.640 0.002 0.000 0.245 47 D C 1.205 177.463 176.300 -0.069 0.000 1.120 47 D CA 1.283 55.256 54.000 -0.045 0.000 0.890 47 D CB 0.838 41.615 40.800 -0.038 0.000 1.201 47 D HN 0.597 nan 8.370 nan 0.000 0.433 48 T N -1.522 112.992 114.554 -0.067 0.000 3.192 48 T HA 0.031 4.383 4.350 0.002 0.000 0.295 48 T C 1.570 176.216 174.700 -0.091 0.000 0.947 48 T CA 0.216 62.266 62.100 -0.084 0.000 0.916 48 T CB -0.316 68.522 68.868 -0.051 0.000 1.169 48 T HN 0.455 nan 8.240 nan 0.000 0.540 49 T N 0.854 115.362 114.554 -0.077 0.000 2.833 49 T HA -0.026 4.326 4.350 0.002 0.000 0.269 49 T C 1.694 176.333 174.700 -0.102 0.000 1.054 49 T CA 0.949 63.012 62.100 -0.062 0.000 1.135 49 T CB -0.377 68.470 68.868 -0.035 0.000 0.869 49 T HN 0.234 nan 8.240 nan 0.000 0.466 50 L N 2.237 123.345 121.223 -0.192 0.000 2.145 50 L HA 0.176 4.517 4.340 0.002 0.000 0.201 50 L C 2.715 179.245 176.870 -0.565 0.000 1.075 50 L CA 2.252 56.886 54.840 -0.343 0.000 0.773 50 L CB -1.159 40.642 42.059 -0.429 0.000 0.936 50 L HN 0.511 nan 8.230 nan 0.000 0.451 51 T N -4.135 110.077 114.554 -0.570 0.000 2.995 51 T HA -0.056 4.295 4.350 0.002 0.000 0.269 51 T C 1.695 176.338 174.700 -0.094 0.000 1.091 51 T CA 1.290 63.079 62.100 -0.518 0.000 1.128 51 T CB -0.593 68.106 68.868 -0.282 0.000 0.891 51 T HN 0.280 nan 8.240 nan 0.000 0.492 52 S N 0.209 115.872 115.700 -0.062 0.000 2.593 52 S HA 0.221 4.692 4.470 0.002 0.000 0.217 52 S C 0.936 175.575 174.600 0.065 0.000 0.966 52 S CA -0.485 57.730 58.200 0.024 0.000 0.914 52 S CB -0.633 62.569 63.200 0.005 0.000 0.776 52 S HN 0.591 nan 8.310 nan 0.000 0.523 53 C N 2.435 121.783 119.300 0.080 0.000 2.653 53 C HA 0.350 4.812 4.460 0.002 0.000 0.421 53 C C 2.175 177.278 174.990 0.189 0.000 1.334 53 C CA -0.284 58.812 59.018 0.130 0.000 1.885 53 C CB 0.028 27.866 27.740 0.162 0.000 2.645 53 C HN 0.606 nan 8.230 nan 0.000 0.601 54 A N 3.089 125.990 122.820 0.136 0.000 1.908 54 A HA -0.154 4.168 4.320 0.002 0.000 0.218 54 A C 2.226 179.898 177.584 0.147 0.000 1.181 54 A CA 2.425 54.536 52.037 0.122 0.000 0.627 54 A CB -0.772 18.275 19.000 0.079 0.000 0.818 54 A HN 1.044 nan 8.150 nan 0.000 0.445 55 S N -2.191 113.606 115.700 0.160 0.000 2.453 55 S HA -0.145 4.326 4.470 0.002 0.000 0.231 55 S C 1.799 176.536 174.600 0.228 0.000 1.005 55 S CA 0.728 59.018 58.200 0.151 0.000 0.949 55 S CB -0.599 62.673 63.200 0.121 0.000 0.774 55 S HN 0.744 nan 8.310 nan 0.000 0.510 56 W N 3.294 124.678 121.300 0.140 0.000 2.409 56 W HA -0.154 4.507 4.660 0.002 0.000 0.299 56 W C 2.432 179.098 176.519 0.246 0.000 1.203 56 W CA 2.036 59.526 57.345 0.243 0.000 1.298 56 W CB -0.605 28.983 29.460 0.213 0.000 1.127 56 W HN 0.552 nan 8.180 nan 0.000 0.528 57 T N -1.081 113.682 114.554 0.349 0.000 2.867 57 T HA -0.212 4.140 4.350 0.002 0.000 0.268 57 T C 1.611 176.388 174.700 0.128 0.000 1.057 57 T CA 1.497 63.733 62.100 0.226 0.000 1.136 57 T CB -0.435 68.548 68.868 0.192 0.000 0.874 57 T HN 0.289 nan 8.240 nan 0.000 0.466 58 Q N 0.559 120.421 119.800 0.103 0.000 2.083 58 Q HA 0.197 4.539 4.340 0.002 0.000 0.198 58 Q C 2.454 178.460 176.000 0.009 0.000 0.969 58 Q CA 1.037 56.872 55.803 0.053 0.000 0.838 58 Q CB -0.336 28.427 28.738 0.041 0.000 0.900 58 Q HN 0.454 nan 8.270 nan 0.000 0.436 59 L N 0.516 121.702 121.223 -0.062 0.000 2.141 59 L HA -0.213 4.129 4.340 0.002 0.000 0.209 59 L C 2.508 179.265 176.870 -0.187 0.000 1.094 59 L CA 0.885 55.578 54.840 -0.245 0.000 0.763 59 L CB -0.124 41.582 42.059 -0.589 0.000 0.908 59 L HN 0.244 nan 8.230 nan 0.000 0.437 60 Q N -0.037 119.761 119.800 -0.004 0.000 2.123 60 Q HA -0.154 4.188 4.340 0.002 0.000 0.199 60 Q C 2.102 178.194 176.000 0.155 0.000 0.966 60 Q CA 1.404 57.309 55.803 0.170 0.000 0.845 60 Q CB 0.141 28.979 28.738 0.167 0.000 0.907 60 Q HN 0.085 nan 8.270 nan 0.000 0.439 61 K N -0.125 120.334 120.400 0.099 0.000 2.103 61 K HA 0.029 4.351 4.320 0.002 0.000 0.204 61 K C 1.911 178.548 176.600 0.062 0.000 1.052 61 K CA 0.727 57.055 56.287 0.068 0.000 0.945 61 K CB -0.207 32.321 32.500 0.047 0.000 0.722 61 K HN 0.303 nan 8.250 nan 0.000 0.443 62 L N -0.256 121.037 121.223 0.116 0.000 2.291 62 L HA -0.131 4.210 4.340 0.002 0.000 0.214 62 L C 2.292 179.367 176.870 0.342 0.000 1.120 62 L CA 0.692 55.658 54.840 0.211 0.000 0.799 62 L CB -0.359 41.812 42.059 0.186 0.000 0.925 62 L HN 0.087 nan 8.230 nan 0.000 0.446 63 Y N 1.071 121.481 120.300 0.183 0.000 2.206 63 Y HA -0.157 4.395 4.550 0.002 0.000 0.292 63 Y C 2.398 178.259 175.900 -0.066 0.000 1.123 63 Y CA 1.359 59.480 58.100 0.034 0.000 1.142 63 Y CB 0.020 38.336 38.460 -0.239 0.000 1.006 63 Y HN 0.150 nan 8.280 nan 0.000 0.518 64 E N -0.242 119.886 120.200 -0.120 0.000 2.268 64 E HA -0.228 4.123 4.350 0.002 0.000 0.195 64 E C 1.973 178.436 176.600 -0.228 0.000 0.995 64 E CA 1.040 57.318 56.400 -0.203 0.000 0.836 64 E CB -0.043 29.625 29.700 -0.053 0.000 0.763 64 E HN 0.631 nan 8.360 nan 0.000 0.491 65 Q N -0.564 119.098 119.800 -0.230 0.000 2.134 65 Q HA -0.067 4.275 4.340 0.002 0.000 0.195 65 Q C 0.719 176.430 176.000 -0.483 0.000 0.958 65 Q CA 0.964 56.514 55.803 -0.421 0.000 0.840 65 Q CB 0.356 28.732 28.738 -0.603 0.000 0.918 65 Q HN 0.293 nan 8.270 nan 0.000 0.467 66 Y N -2.214 118.098 120.300 0.021 0.000 2.500 66 Y HA 0.345 4.897 4.550 0.003 0.000 0.246 66 Y C 1.647 177.635 175.900 0.146 0.000 1.146 66 Y CA 0.058 58.225 58.100 0.111 0.000 1.230 66 Y CB 0.315 38.891 38.460 0.194 0.000 1.214 66 Y HN 0.142 nan 8.280 nan 0.000 0.526 67 G N 0.261 109.057 108.800 -0.006 0.000 2.432 67 G HA2 -0.233 3.729 3.960 0.002 0.000 0.219 67 G HA3 -0.233 3.729 3.960 0.002 0.000 0.219 67 G C 0.783 175.664 174.900 -0.032 0.000 1.135 67 G CA 1.327 46.272 45.100 -0.257 0.000 0.767 67 G HN 0.341 nan 8.290 nan 0.000 0.550 68 D N 0.013 120.378 120.400 -0.059 0.000 2.340 68 D HA 0.119 4.760 4.640 0.002 0.000 0.220 68 D C 0.671 177.054 176.300 0.138 0.000 1.039 68 D CA 0.023 54.046 54.000 0.037 0.000 0.866 68 D CB 0.323 41.100 40.800 -0.038 0.000 0.913 68 D HN 0.344 nan 8.370 nan 0.000 0.523 69 E N 2.521 122.844 120.200 0.205 0.000 2.257 69 E HA 0.097 4.448 4.350 0.002 0.000 0.278 69 E C -2.143 174.581 176.600 0.206 0.000 1.049 69 E CA -1.710 54.793 56.400 0.170 0.000 0.876 69 E CB 0.782 30.594 29.700 0.187 0.000 1.035 69 E HN 0.145 nan 8.360 nan 0.000 0.419 70 P HA -0.021 nan 4.420 nan 0.000 0.269 70 P C 0.722 178.004 177.300 -0.031 0.000 1.209 70 P CA 0.195 63.362 63.100 0.112 0.000 0.776 70 P CB 0.842 32.581 31.700 0.065 0.000 0.876 71 I N 2.147 122.709 120.570 -0.013 0.000 2.335 71 I HA -0.300 3.871 4.170 0.002 0.000 0.251 71 I C 2.377 178.575 176.117 0.134 0.000 1.129 71 I CA 1.660 62.976 61.300 0.025 0.000 1.402 71 I CB -0.766 37.230 38.000 -0.007 0.000 1.069 71 I HN 0.480 nan 8.210 nan 0.000 0.424 72 K N 1.841 122.292 120.400 0.085 0.000 2.209 72 K HA -0.236 4.086 4.320 0.002 0.000 0.204 72 K C 2.064 178.714 176.600 0.084 0.000 1.048 72 K CA 1.421 57.776 56.287 0.113 0.000 0.940 72 K CB -0.377 32.134 32.500 0.018 0.000 0.729 72 K HN 0.305 nan 8.250 nan 0.000 0.451 73 K N 0.600 120.962 120.400 -0.062 0.000 2.097 73 K HA -0.153 4.169 4.320 0.002 0.000 0.205 73 K C 1.858 178.394 176.600 -0.106 0.000 1.050 73 K CA 1.227 57.448 56.287 -0.110 0.000 0.938 73 K CB -0.077 32.315 32.500 -0.180 0.000 0.718 73 K HN 0.349 nan 8.250 nan 0.000 0.442 74 H N -0.722 118.326 119.070 -0.036 0.000 2.423 74 H HA -0.096 4.461 4.556 0.002 0.000 0.297 74 H C 1.850 176.992 175.328 -0.310 0.000 1.075 74 H CA 1.151 57.064 56.048 -0.225 0.000 1.342 74 H CB -0.265 29.270 29.762 -0.377 0.000 1.395 74 H HN 0.210 nan 8.280 nan 0.000 0.530 75 F N 1.050 120.978 119.950 -0.037 0.000 2.335 75 F HA 0.000 4.529 4.527 0.003 0.000 0.296 75 F C 2.390 178.156 175.800 -0.056 0.000 1.091 75 F CA 0.605 58.564 58.000 -0.069 0.000 1.399 75 F CB 0.108 39.063 39.000 -0.074 0.000 1.067 75 F HN 0.115 nan 8.300 nan 0.000 0.520 76 E N -0.509 119.764 120.200 0.122 0.000 2.152 76 E HA -0.141 4.211 4.350 0.002 0.000 0.192 76 E C 2.219 178.833 176.600 0.022 0.000 0.983 76 E CA 1.707 58.140 56.400 0.056 0.000 0.818 76 E CB -0.192 29.528 29.700 0.033 0.000 0.758 76 E HN 0.413 nan 8.360 nan 0.000 0.467 77 T N -1.412 113.145 114.554 0.005 0.000 2.978 77 T HA -0.084 4.267 4.350 0.002 0.000 0.262 77 T C 0.656 175.338 174.700 -0.030 0.000 1.063 77 T CA 0.656 62.750 62.100 -0.010 0.000 1.140 77 T CB 0.171 69.035 68.868 -0.006 0.000 0.886 77 T HN -0.123 nan 8.240 nan 0.000 0.470 78 D N 1.310 121.674 120.400 -0.060 0.000 2.462 78 D HA 0.364 5.006 4.640 0.002 0.000 0.245 78 D C 1.085 177.351 176.300 -0.058 0.000 1.122 78 D CA -0.283 53.667 54.000 -0.083 0.000 0.864 78 D CB 1.727 42.432 40.800 -0.158 0.000 1.098 78 D HN 0.185 nan 8.370 nan 0.000 0.541 79 S N 2.569 118.258 115.700 -0.019 0.000 2.555 79 S HA -0.048 4.423 4.470 0.002 0.000 0.230 79 S C 0.830 175.437 174.600 0.011 0.000 0.978 79 S CA 0.482 58.688 58.200 0.010 0.000 0.934 79 S CB -0.074 63.130 63.200 0.007 0.000 0.766 79 S HN 0.533 nan 8.310 nan 0.000 0.533 80 E N 0.256 120.447 120.200 -0.014 0.000 2.558 80 E HA 0.280 4.632 4.350 0.002 0.000 0.205 80 E C 1.515 178.100 176.600 -0.025 0.000 1.006 80 E CA -0.359 56.038 56.400 -0.005 0.000 0.961 80 E CB 0.257 29.955 29.700 -0.003 0.000 1.044 80 E HN 0.462 nan 8.360 nan 0.000 0.465 81 R N 0.707 121.147 120.500 -0.101 0.000 2.091 81 R HA -0.145 4.197 4.340 0.002 0.000 0.238 81 R C 2.103 178.320 176.300 -0.139 0.000 1.136 81 R CA 1.909 57.843 56.100 -0.275 0.000 0.959 81 R CB -0.386 29.490 30.300 -0.707 0.000 0.856 81 R HN 0.284 nan 8.270 nan 0.000 0.437 82 G N 0.472 109.293 108.800 0.035 0.000 2.469 82 G HA2 -0.355 3.606 3.960 0.002 0.000 0.219 82 G HA3 -0.355 3.606 3.960 0.002 0.000 0.219 82 G C 1.312 176.274 174.900 0.103 0.000 1.150 82 G CA 0.807 45.982 45.100 0.126 0.000 0.763 82 G HN 0.412 nan 8.290 nan 0.000 0.561 83 Q N 0.368 120.220 119.800 0.086 0.000 2.049 83 Q HA -0.020 4.321 4.340 0.002 0.000 0.198 83 Q C 2.697 178.736 176.000 0.064 0.000 0.971 83 Q CA 0.852 56.710 55.803 0.093 0.000 0.833 83 Q CB -0.204 28.572 28.738 0.062 0.000 0.896 83 Q HN 0.458 nan 8.270 nan 0.000 0.434 84 R N -0.913 119.623 120.500 0.061 0.000 2.148 84 R HA -0.110 4.231 4.340 0.002 0.000 0.227 84 R C 0.487 176.795 176.300 0.013 0.000 1.103 84 R CA 0.897 57.038 56.100 0.070 0.000 0.983 84 R CB 0.065 30.445 30.300 0.133 0.000 0.874 84 R HN 0.222 nan 8.270 nan 0.000 0.451 85 Y N 0.348 120.462 120.300 -0.311 0.000 2.764 85 Y HA 0.235 4.787 4.550 0.002 0.000 0.350 85 Y C -0.244 175.178 175.900 -0.797 0.000 0.982 85 Y CA -0.798 56.872 58.100 -0.716 0.000 1.431 85 Y CB 0.422 38.397 38.460 -0.808 0.000 1.326 85 Y HN -0.085 nan 8.280 nan 0.000 0.550 86 S N -1.218 114.341 115.700 -0.235 0.000 2.537 86 S HA 0.834 5.305 4.470 0.002 0.000 0.271 86 S C -1.466 173.096 174.600 -0.064 0.000 1.148 86 S CA -0.823 57.252 58.200 -0.208 0.000 0.868 86 S CB 1.728 64.772 63.200 -0.261 0.000 1.115 86 S HN -0.134 nan 8.310 nan 0.000 0.461 87 V N 1.807 121.641 119.914 -0.133 0.000 2.686 87 V HA 0.608 4.730 4.120 0.002 0.000 0.306 87 V C -0.524 175.600 176.094 0.051 0.000 1.065 87 V CA -0.688 61.622 62.300 0.017 0.000 0.894 87 V CB 2.000 33.864 31.823 0.070 0.000 1.004 87 V HN 1.004 nan 8.190 nan 0.000 0.424 88 K N 3.274 123.799 120.400 0.209 0.000 2.265 88 K HA 0.736 5.057 4.320 0.002 0.000 0.267 88 K C -1.493 175.173 176.600 0.109 0.000 0.994 88 K CA -0.432 56.025 56.287 0.283 0.000 0.860 88 K CB 1.757 34.371 32.500 0.191 0.000 1.099 88 K HN 0.517 nan 8.250 nan 0.000 0.448 89 V N 3.154 123.127 119.914 0.098 0.000 2.378 89 V HA 0.163 4.285 4.120 0.002 0.000 0.288 89 V C 0.111 176.264 176.094 0.098 0.000 1.016 89 V CA -0.846 61.442 62.300 -0.020 0.000 0.840 89 V CB 1.257 32.914 31.823 -0.276 0.000 0.994 89 V HN 0.840 nan 8.190 nan 0.000 0.431 90 S N 4.172 119.924 115.700 0.088 0.000 2.549 90 S HA 0.313 4.785 4.470 0.002 0.000 0.283 90 S C 0.960 175.616 174.600 0.093 0.000 1.320 90 S CA -0.425 57.850 58.200 0.126 0.000 1.058 90 S CB 0.431 63.682 63.200 0.086 0.000 0.882 90 S HN 0.630 nan 8.310 nan 0.000 0.498 91 L N 4.229 125.514 121.223 0.104 0.000 2.591 91 L HA 0.236 4.578 4.340 0.002 0.000 0.228 91 L C 1.933 178.832 176.870 0.049 0.000 1.133 91 L CA 0.423 55.300 54.840 0.062 0.000 0.880 91 L CB -0.889 41.196 42.059 0.044 0.000 1.033 91 L HN 1.038 nan 8.230 nan 0.000 0.450 92 G N 0.554 109.388 108.800 0.056 0.000 2.148 92 G HA2 -0.296 3.666 3.960 0.002 0.000 0.254 92 G HA3 -0.296 3.666 3.960 0.002 0.000 0.254 92 G C 0.340 175.264 174.900 0.039 0.000 0.981 92 G CA 0.485 45.612 45.100 0.045 0.000 0.670 92 G HN 0.478 nan 8.290 nan 0.000 0.528 93 S N -1.039 114.684 115.700 0.038 0.000 2.687 93 S HA 0.653 5.125 4.470 0.002 0.000 0.283 93 S C 1.117 175.739 174.600 0.036 0.000 1.170 93 S CA -0.130 58.087 58.200 0.028 0.000 1.008 93 S CB 1.949 65.157 63.200 0.013 0.000 1.026 93 S HN 0.253 nan 8.310 nan 0.000 0.541 94 K N 0.614 121.032 120.400 0.029 0.000 2.209 94 K HA -0.116 4.206 4.320 0.002 0.000 0.204 94 K C 1.037 177.660 176.600 0.039 0.000 1.048 94 K CA 1.510 57.817 56.287 0.033 0.000 0.940 94 K CB -0.281 32.236 32.500 0.027 0.000 0.729 94 K HN 0.798 nan 8.250 nan 0.000 0.451 95 D N 0.621 121.044 120.400 0.038 0.000 2.363 95 D HA -0.105 4.536 4.640 0.002 0.000 0.226 95 D C -0.406 175.931 176.300 0.062 0.000 1.020 95 D CA 0.325 54.352 54.000 0.044 0.000 0.892 95 D CB -0.287 40.534 40.800 0.036 0.000 0.900 95 D HN 0.158 nan 8.370 nan 0.000 0.531 96 E N -0.805 119.440 120.200 0.075 0.000 2.476 96 E HA -0.216 4.136 4.350 0.002 0.000 0.251 96 E C -0.347 176.364 176.600 0.185 0.000 1.130 96 E CA 0.162 56.636 56.400 0.122 0.000 0.736 96 E CB -1.664 28.110 29.700 0.124 0.000 1.298 96 E HN 0.302 nan 8.360 nan 0.000 0.400 97 N N 0.521 119.278 118.700 0.094 0.000 2.482 97 N HA 0.408 5.150 4.740 0.002 0.000 0.260 97 N C -0.427 175.147 175.510 0.106 0.000 1.236 97 N CA 0.388 53.434 53.050 -0.008 0.000 0.938 97 N CB 0.456 38.908 38.487 -0.059 0.000 1.128 97 N HN 0.181 nan 8.380 nan 0.000 0.448 98 F N -0.090 119.894 119.950 0.057 0.000 2.715 98 F HA 0.630 5.158 4.527 0.002 0.000 0.318 98 F C -1.630 174.228 175.800 0.096 0.000 1.141 98 F CA -1.360 56.680 58.000 0.067 0.000 0.950 98 F CB 0.809 39.855 39.000 0.076 0.000 1.374 98 F HN 0.167 nan 8.300 nan 0.000 0.477 99 L N 2.510 123.953 121.223 0.367 0.000 2.372 99 L HA 0.606 4.948 4.340 0.002 0.000 0.273 99 L C -2.019 175.117 176.870 0.443 0.000 0.989 99 L CA -0.698 54.314 54.840 0.287 0.000 0.841 99 L CB 1.239 43.377 42.059 0.132 0.000 1.225 99 L HN 0.677 nan 8.230 nan 0.000 0.414 100 F N 6.350 126.523 119.950 0.371 0.000 2.426 100 F HA 0.624 5.153 4.527 0.003 0.000 0.348 100 F C -1.210 174.737 175.800 0.246 0.000 1.124 100 F CA -0.845 57.337 58.000 0.304 0.000 1.008 100 F CB 1.475 40.702 39.000 0.379 0.000 1.139 100 F HN 0.466 nan 8.300 nan 0.000 0.452 101 L N 6.773 127.840 121.223 -0.259 0.000 2.296 101 L HA 0.469 4.811 4.340 0.002 0.000 0.286 101 L C -1.246 175.375 176.870 -0.415 0.000 1.023 101 L CA -0.102 54.638 54.840 -0.168 0.000 0.812 101 L CB 1.107 43.163 42.059 -0.005 0.000 1.223 101 L HN 0.587 nan 8.230 nan 0.000 0.421 102 D N 3.784 124.063 120.400 -0.202 0.000 2.453 102 D HA 0.183 4.825 4.640 0.002 0.000 0.238 102 D C -0.541 175.810 176.300 0.085 0.000 1.088 102 D CA -0.224 53.687 54.000 -0.149 0.000 0.854 102 D CB 0.707 41.509 40.800 0.003 0.000 1.076 102 D HN 0.560 nan 8.370 nan 0.000 0.533 103 Y N 1.696 122.016 120.300 0.034 0.000 2.607 103 Y HA 0.217 4.768 4.550 0.002 0.000 0.266 103 Y C 1.643 177.655 175.900 0.187 0.000 1.178 103 Y CA -0.226 57.945 58.100 0.118 0.000 1.226 103 Y CB -0.418 38.106 38.460 0.105 0.000 1.144 103 Y HN 0.185 nan 8.280 nan 0.000 0.528 104 S N 0.482 116.123 115.700 -0.099 0.000 2.423 104 S HA -0.100 4.371 4.470 0.002 0.000 0.231 104 S C 0.836 175.488 174.600 0.086 0.000 1.014 104 S CA 0.440 58.574 58.200 -0.110 0.000 0.965 104 S CB -0.412 62.754 63.200 -0.057 0.000 0.785 104 S HN 0.483 nan 8.310 nan 0.000 0.495 105 K N 3.031 123.568 120.400 0.228 0.000 2.278 105 K HA 0.255 4.577 4.320 0.002 0.000 0.237 105 K C -0.362 176.340 176.600 0.170 0.000 1.229 105 K CA -0.044 56.385 56.287 0.236 0.000 1.155 105 K CB -0.198 32.354 32.500 0.087 0.000 1.590 105 K HN 0.568 nan 8.250 nan 0.000 0.290 106 S N -0.717 115.092 115.700 0.181 0.000 2.570 106 S HA 0.251 4.722 4.470 0.002 0.000 0.270 106 S C -0.545 174.202 174.600 0.245 0.000 1.149 106 S CA -1.119 57.264 58.200 0.304 0.000 0.837 106 S CB 0.668 64.150 63.200 0.470 0.000 1.124 106 S HN 0.496 nan 8.310 nan 0.000 0.465 107 H N 0.682 120.076 119.070 0.540 0.000 2.794 107 H HA 0.510 5.067 4.556 0.003 0.000 0.256 107 H C -0.690 174.861 175.328 0.372 0.000 1.637 107 H CA 0.040 56.442 56.048 0.591 0.000 1.222 107 H CB -0.712 29.532 29.762 0.802 0.000 1.545 107 H HN 0.373 nan 8.280 nan 0.000 0.518 108 I N 2.264 122.846 120.570 0.021 0.000 2.439 108 I HA 0.157 4.329 4.170 0.002 0.000 0.283 108 I C -0.372 175.457 176.117 -0.481 0.000 1.023 108 I CA -1.028 60.120 61.300 -0.254 0.000 1.100 108 I CB 1.075 39.031 38.000 -0.074 0.000 1.238 108 I HN 0.405 nan 8.210 nan 0.000 0.445 109 N N 3.350 121.702 118.700 -0.580 0.000 2.604 109 N HA 0.258 4.999 4.740 0.002 0.000 0.297 109 N C 0.346 175.718 175.510 -0.231 0.000 1.266 109 N CA -0.618 52.099 53.050 -0.555 0.000 0.961 109 N CB 0.509 38.599 38.487 -0.662 0.000 1.166 109 N HN 0.271 nan 8.380 nan 0.000 0.601 110 D N -0.392 119.919 120.400 -0.149 0.000 2.149 110 D HA -0.142 4.500 4.640 0.002 0.000 0.198 110 D C 1.202 177.409 176.300 -0.155 0.000 0.990 110 D CA 1.344 55.291 54.000 -0.088 0.000 0.839 110 D CB -0.025 40.735 40.800 -0.066 0.000 0.948 110 D HN 0.646 nan 8.370 nan 0.000 0.460 111 E N -0.164 119.912 120.200 -0.205 0.000 2.072 111 E HA -0.096 4.255 4.350 0.002 0.000 0.191 111 E C 2.324 178.794 176.600 -0.217 0.000 0.985 111 E CA 0.474 56.773 56.400 -0.169 0.000 0.801 111 E CB -0.007 29.618 29.700 -0.126 0.000 0.750 111 E HN 0.332 nan 8.360 nan 0.000 0.452 112 I N 1.148 121.519 120.570 -0.332 0.000 2.252 112 I HA -0.249 3.923 4.170 0.002 0.000 0.245 112 I C 2.604 178.451 176.117 -0.449 0.000 1.102 112 I CA 0.992 61.986 61.300 -0.509 0.000 1.385 112 I CB -0.155 37.370 38.000 -0.792 0.000 1.064 112 I HN 0.004 nan 8.210 nan 0.000 0.414 113 K N 0.558 120.767 120.400 -0.319 0.000 2.026 113 K HA -0.198 4.123 4.320 0.002 0.000 0.208 113 K C 2.324 178.798 176.600 -0.210 0.000 1.048 113 K CA 1.860 57.996 56.287 -0.251 0.000 0.929 113 K CB -0.138 32.221 32.500 -0.236 0.000 0.713 113 K HN 0.360 nan 8.250 nan 0.000 0.439 114 C N 0.300 119.493 119.300 -0.178 0.000 2.429 114 C HA -0.038 4.424 4.460 0.002 0.000 0.277 114 C C 2.832 177.751 174.990 -0.119 0.000 1.262 114 C CA 0.862 59.801 59.018 -0.132 0.000 1.733 114 C CB -0.873 26.804 27.740 -0.105 0.000 2.010 114 C HN 0.630 nan 8.230 nan 0.000 0.483 115 A N -0.040 122.694 122.820 -0.144 0.000 1.969 115 A HA -0.028 4.294 4.320 0.002 0.000 0.218 115 A C 2.094 179.610 177.584 -0.112 0.000 1.169 115 A CA 1.204 53.169 52.037 -0.119 0.000 0.635 115 A CB -0.488 18.425 19.000 -0.145 0.000 0.810 115 A HN 0.624 nan 8.150 nan 0.000 0.445 116 L N -0.785 120.338 121.223 -0.167 0.000 2.109 116 L HA -0.081 4.260 4.340 0.002 0.000 0.207 116 L C 2.361 179.189 176.870 -0.070 0.000 1.086 116 L CA 0.721 55.490 54.840 -0.117 0.000 0.760 116 L CB -0.319 41.636 42.059 -0.173 0.000 0.910 116 L HN 0.370 nan 8.230 nan 0.000 0.437 117 L N -0.934 120.232 121.223 -0.096 0.000 2.156 117 L HA -0.119 4.222 4.340 0.002 0.000 0.208 117 L C 2.635 179.475 176.870 -0.052 0.000 1.095 117 L CA 0.883 55.675 54.840 -0.081 0.000 0.770 117 L CB -0.386 41.613 42.059 -0.100 0.000 0.914 117 L HN 0.181 nan 8.230 nan 0.000 0.439 118 R N -0.377 120.099 120.500 -0.040 0.000 2.189 118 R HA -0.095 4.246 4.340 0.002 0.000 0.218 118 R C 2.130 178.443 176.300 0.021 0.000 1.074 118 R CA 0.732 56.824 56.100 -0.013 0.000 0.991 118 R CB -0.172 30.122 30.300 -0.010 0.000 0.883 118 R HN 0.201 nan 8.270 nan 0.000 0.457 119 L N 0.561 121.809 121.223 0.042 0.000 2.109 119 L HA 0.007 4.348 4.340 0.002 0.000 0.207 119 L C 2.188 179.097 176.870 0.065 0.000 1.086 119 L CA 1.596 56.501 54.840 0.107 0.000 0.760 119 L CB -0.404 41.767 42.059 0.186 0.000 0.910 119 L HN 0.051 nan 8.230 nan 0.000 0.437 120 A N -1.106 121.726 122.820 0.020 0.000 1.969 120 A HA -0.136 4.186 4.320 0.002 0.000 0.218 120 A C 2.189 179.761 177.584 -0.021 0.000 1.169 120 A CA 1.449 53.479 52.037 -0.013 0.000 0.635 120 A CB -0.447 18.530 19.000 -0.038 0.000 0.810 120 A HN 0.469 nan 8.150 nan 0.000 0.445 121 E N 0.045 120.235 120.200 -0.018 0.000 2.072 121 E HA -0.122 4.229 4.350 0.002 0.000 0.190 121 E C 1.869 178.467 176.600 -0.003 0.000 0.982 121 E CA 1.103 57.490 56.400 -0.021 0.000 0.803 121 E CB -0.282 29.403 29.700 -0.025 0.000 0.755 121 E HN 0.759 nan 8.360 nan 0.000 0.453 122 E N 0.100 120.309 120.200 0.016 0.000 2.208 122 E HA -0.081 4.270 4.350 0.002 0.000 0.193 122 E C 1.707 178.321 176.600 0.024 0.000 0.988 122 E CA 0.397 56.814 56.400 0.028 0.000 0.828 122 E CB 0.200 29.932 29.700 0.053 0.000 0.763 122 E HN -0.049 nan 8.360 nan 0.000 0.478 123 R N -0.316 120.194 120.500 0.017 0.000 2.317 123 R HA 0.074 4.416 4.340 0.002 0.000 0.208 123 R C 0.792 177.089 176.300 -0.004 0.000 0.914 123 R CA 0.606 56.706 56.100 -0.001 0.000 1.060 123 R CB 0.209 30.498 30.300 -0.019 0.000 1.015 123 R HN 0.211 nan 8.270 nan 0.000 0.498 124 G N 2.265 111.069 108.800 0.005 0.000 2.314 124 G HA2 -0.213 3.749 3.960 0.002 0.000 0.292 124 G HA3 -0.213 3.749 3.960 0.002 0.000 0.292 124 G C 0.779 175.704 174.900 0.042 0.000 1.059 124 G CA 0.082 45.195 45.100 0.022 0.000 0.982 124 G HN 0.183 nan 8.290 nan 0.000 0.505 125 I N 0.106 120.675 120.570 -0.002 0.000 2.252 125 I HA -0.101 4.071 4.170 0.002 0.000 0.245 125 I C 2.732 178.837 176.117 -0.020 0.000 1.102 125 I CA 1.973 63.277 61.300 0.006 0.000 1.385 125 I CB -1.057 36.920 38.000 -0.038 0.000 1.064 125 I HN 0.563 nan 8.210 nan 0.000 0.414 126 R N 1.023 121.464 120.500 -0.097 0.000 2.103 126 R HA -0.248 4.094 4.340 0.002 0.000 0.242 126 R C 2.240 178.460 176.300 -0.133 0.000 1.142 126 R CA 1.897 57.893 56.100 -0.174 0.000 0.960 126 R CB -0.041 30.163 30.300 -0.159 0.000 0.858 126 R HN 0.317 nan 8.270 nan 0.000 0.439 127 Q N -0.717 119.055 119.800 -0.047 0.000 2.123 127 Q HA -0.076 4.266 4.340 0.002 0.000 0.199 127 Q C 1.674 177.684 176.000 0.016 0.000 0.966 127 Q CA 1.532 57.320 55.803 -0.025 0.000 0.845 127 Q CB -0.263 28.478 28.738 0.006 0.000 0.907 127 Q HN 0.352 nan 8.270 nan 0.000 0.439 128 F N -0.181 119.733 119.950 -0.059 0.000 2.146 128 F HA -0.179 4.349 4.527 0.002 0.000 0.298 128 F C 1.793 177.587 175.800 -0.011 0.000 1.096 128 F CA 0.832 58.826 58.000 -0.009 0.000 1.275 128 F CB -0.021 38.997 39.000 0.032 0.000 1.008 128 F HN -0.145 nan 8.300 nan 0.000 0.480 129 V N 0.152 120.114 119.914 0.079 0.000 2.295 129 V HA -0.300 3.821 4.120 0.002 0.000 0.246 129 V C 2.447 178.413 176.094 -0.213 0.000 1.049 129 V CA 1.865 64.104 62.300 -0.102 0.000 1.024 129 V CB -0.673 30.852 31.823 -0.497 0.000 0.648 129 V HN 0.304 nan 8.190 nan 0.000 0.447 130 Q N -0.101 119.557 119.800 -0.238 0.000 2.135 130 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 130 Q C 2.527 178.467 176.000 -0.101 0.000 0.981 130 Q CA 1.995 57.686 55.803 -0.187 0.000 0.856 130 Q CB -0.683 27.957 28.738 -0.163 0.000 0.902 130 Q HN 0.647 nan 8.270 nan 0.000 0.425 131 S N 0.060 115.675 115.700 -0.141 0.000 2.368 131 S HA -0.088 4.384 4.470 0.002 0.000 0.225 131 S C 2.143 176.617 174.600 -0.210 0.000 1.030 131 S CA 1.074 59.164 58.200 -0.183 0.000 0.999 131 S CB -0.213 62.832 63.200 -0.258 0.000 0.844 131 S HN 0.144 nan 8.310 nan 0.000 0.459 132 V N 0.982 120.759 119.914 -0.229 0.000 2.343 132 V HA -0.134 3.988 4.120 0.002 0.000 0.247 132 V C 1.932 177.965 176.094 -0.101 0.000 1.051 132 V CA 1.637 63.813 62.300 -0.207 0.000 1.036 132 V CB -0.722 31.043 31.823 -0.097 0.000 0.654 132 V HN 0.394 nan 8.190 nan 0.000 0.451 133 F N 0.361 120.167 119.950 -0.239 0.000 2.259 133 F HA -0.000 4.528 4.527 0.002 0.000 0.298 133 F C 2.443 178.115 175.800 -0.212 0.000 1.088 133 F CA 1.039 58.914 58.000 -0.209 0.000 1.358 133 F CB -0.469 38.435 39.000 -0.160 0.000 1.040 133 F HN 0.022 nan 8.300 nan 0.000 0.505 134 R N -0.362 120.131 120.500 -0.012 0.000 2.276 134 R HA 0.149 4.490 4.340 0.002 0.000 0.203 134 R C 1.379 177.603 176.300 -0.126 0.000 1.017 134 R CA 0.762 56.823 56.100 -0.064 0.000 1.010 134 R CB -0.357 29.915 30.300 -0.046 0.000 0.900 134 R HN 0.371 nan 8.270 nan 0.000 0.469 135 G N 1.353 110.037 108.800 -0.193 0.000 2.134 135 G HA2 -0.230 3.731 3.960 0.002 0.000 0.209 135 G HA3 -0.230 3.731 3.960 0.002 0.000 0.209 135 G C -0.306 174.484 174.900 -0.184 0.000 0.993 135 G CA -0.421 44.530 45.100 -0.248 0.000 0.669 135 G HN 0.330 nan 8.290 nan 0.000 0.519 136 E N 0.056 120.159 120.200 -0.162 0.000 2.390 136 E HA 0.275 4.626 4.350 0.002 0.000 0.261 136 E C 0.597 177.119 176.600 -0.131 0.000 1.076 136 E CA -0.497 55.826 56.400 -0.129 0.000 0.905 136 E CB 0.556 30.177 29.700 -0.131 0.000 0.984 136 E HN 0.335 nan 8.360 nan 0.000 0.427 137 R N 1.746 122.203 120.500 -0.073 0.000 4.576 137 R HA -0.012 4.329 4.340 0.002 0.000 0.185 137 R C 1.285 177.572 176.300 -0.021 0.000 1.837 137 R CA -0.079 56.003 56.100 -0.031 0.000 1.520 137 R CB -0.591 29.717 30.300 0.013 0.000 1.403 137 R HN 0.378 nan 8.270 nan 0.000 0.831 138 V N -1.287 118.573 119.914 -0.090 0.000 3.141 138 V HA -0.079 4.043 4.120 0.002 0.000 0.265 138 V C 0.814 176.965 176.094 0.095 0.000 1.126 138 V CA 1.090 63.344 62.300 -0.076 0.000 1.141 138 V CB -0.318 31.287 31.823 -0.363 0.000 0.743 138 V HN 0.338 nan 8.190 nan 0.000 0.492 139 N N 2.025 120.779 118.700 0.091 0.000 3.188 139 N HA 0.087 4.828 4.740 0.002 0.000 0.279 139 N C 1.291 176.917 175.510 0.193 0.000 1.213 139 N CA 0.743 53.918 53.050 0.207 0.000 1.138 139 N CB 0.309 38.909 38.487 0.187 0.000 1.417 139 N HN 0.696 nan 8.380 nan 0.000 0.526 140 T N -2.045 112.632 114.554 0.204 0.000 2.849 140 T HA -0.207 4.144 4.350 0.002 0.000 0.270 140 T C 1.779 176.601 174.700 0.203 0.000 1.066 140 T CA 1.933 64.139 62.100 0.178 0.000 1.130 140 T CB -0.604 68.365 68.868 0.168 0.000 0.864 140 T HN 0.432 nan 8.240 nan 0.000 0.481 141 T N 0.190 114.910 114.554 0.277 0.000 2.904 141 T HA 0.049 4.400 4.350 0.002 0.000 0.267 141 T C 1.679 176.636 174.700 0.428 0.000 1.059 141 T CA 0.930 63.248 62.100 0.362 0.000 1.137 141 T CB -0.287 68.933 68.868 0.585 0.000 0.879 141 T HN 0.591 nan 8.240 nan 0.000 0.467 142 E N 0.805 121.218 120.200 0.354 0.000 2.498 142 E HA 0.184 4.535 4.350 0.002 0.000 0.203 142 E C 0.208 176.926 176.600 0.197 0.000 1.013 142 E CA -0.250 56.326 56.400 0.293 0.000 0.927 142 E CB 0.065 29.872 29.700 0.179 0.000 1.012 142 E HN 0.475 nan 8.360 nan 0.000 0.482 143 N N 2.025 120.830 118.700 0.174 0.000 2.725 143 N HA -0.213 4.528 4.740 0.002 0.000 0.251 143 N C -1.255 174.323 175.510 0.114 0.000 1.031 143 N CA 0.633 53.759 53.050 0.126 0.000 0.720 143 N CB -0.769 37.784 38.487 0.110 0.000 0.930 143 N HN 0.118 nan 8.380 nan 0.000 0.543 144 R N 0.088 120.659 120.500 0.120 0.000 2.740 144 R HA 0.555 4.896 4.340 0.002 0.000 0.282 144 R C -2.397 173.952 176.300 0.082 0.000 0.969 144 R CA -1.826 54.348 56.100 0.124 0.000 0.918 144 R CB 1.825 32.215 30.300 0.150 0.000 1.175 144 R HN 0.154 nan 8.270 nan 0.000 0.464 145 P HA 0.133 nan 4.420 nan 0.000 0.276 145 P C -0.704 176.581 177.300 -0.024 0.000 1.252 145 P CA -0.370 62.710 63.100 -0.032 0.000 0.802 145 P CB 0.975 32.612 31.700 -0.105 0.000 1.035 146 V N 3.055 122.841 119.914 -0.212 0.000 2.305 146 V HA 0.243 4.364 4.120 0.002 0.000 0.275 146 V C 0.463 176.313 176.094 -0.407 0.000 1.020 146 V CA -0.061 62.047 62.300 -0.320 0.000 0.811 146 V CB 0.406 31.772 31.823 -0.761 0.000 1.031 146 V HN 0.394 nan 8.190 nan 0.000 0.439 147 L N 5.034 126.147 121.223 -0.183 0.000 2.839 147 L HA 0.361 4.703 4.340 0.002 0.000 0.259 147 L C 1.608 178.472 176.870 -0.010 0.000 1.369 147 L CA -0.320 54.331 54.840 -0.316 0.000 0.845 147 L CB 0.145 41.801 42.059 -0.672 0.000 1.181 147 L HN 0.748 nan 8.230 nan 0.000 0.529 148 H N -0.010 119.104 119.070 0.072 0.000 2.495 148 H HA -0.071 4.487 4.556 0.002 0.000 0.287 148 H C 1.989 177.298 175.328 -0.032 0.000 1.033 148 H CA 1.240 57.398 56.048 0.182 0.000 1.307 148 H CB -0.106 29.812 29.762 0.260 0.000 1.401 148 H HN 0.621 nan 8.280 nan 0.000 0.555 149 I N 0.152 120.526 120.570 -0.327 0.000 2.614 149 I HA 0.053 4.224 4.170 0.002 0.000 0.258 149 I C 2.552 178.510 176.117 -0.266 0.000 1.189 149 I CA 1.191 62.262 61.300 -0.382 0.000 1.462 149 I CB -0.433 37.064 38.000 -0.839 0.000 1.092 149 I HN 0.130 nan 8.210 nan 0.000 0.442 150 A N 1.546 124.226 122.820 -0.233 0.000 1.968 150 A HA 0.085 4.406 4.320 0.002 0.000 0.217 150 A C 2.243 179.831 177.584 0.006 0.000 1.169 150 A CA 1.415 53.339 52.037 -0.190 0.000 0.638 150 A CB -0.955 17.810 19.000 -0.391 0.000 0.812 150 A HN 0.543 nan 8.150 nan 0.000 0.446 151 L N -0.341 120.987 121.223 0.175 0.000 2.275 151 L HA -0.085 4.256 4.340 0.002 0.000 0.215 151 L C 2.297 179.265 176.870 0.164 0.000 1.119 151 L CA 1.245 56.264 54.840 0.298 0.000 0.790 151 L CB -0.272 42.072 42.059 0.475 0.000 0.919 151 L HN 0.523 nan 8.230 nan 0.000 0.443 152 R N -0.952 119.539 120.500 -0.014 0.000 2.577 152 R HA 0.112 4.454 4.340 0.002 0.000 0.344 152 R C 0.111 176.247 176.300 -0.273 0.000 1.037 152 R CA -0.230 55.802 56.100 -0.113 0.000 1.102 152 R CB -0.612 29.533 30.300 -0.259 0.000 1.313 152 R HN 0.015 nan 8.270 nan 0.000 0.561 153 N N 2.328 120.863 118.700 -0.275 0.000 2.605 153 N HA 0.014 4.755 4.740 0.002 0.000 0.282 153 N C 0.555 175.737 175.510 -0.547 0.000 1.206 153 N CA -0.105 52.657 53.050 -0.480 0.000 1.074 153 N CB 0.489 38.847 38.487 -0.214 0.000 1.434 153 N HN 0.100 nan 8.380 nan 0.000 0.506 154 R N 0.553 120.477 120.500 -0.959 0.000 2.235 154 R HA -0.045 4.296 4.340 0.002 0.000 0.213 154 R C 1.613 177.797 176.300 -0.193 0.000 1.059 154 R CA 0.785 56.636 56.100 -0.415 0.000 0.997 154 R CB -0.444 29.712 30.300 -0.239 0.000 0.884 154 R HN 0.613 nan 8.270 nan 0.000 0.462 155 S N 0.531 116.143 115.700 -0.146 0.000 2.453 155 S HA -0.077 4.395 4.470 0.002 0.000 0.231 155 S C 0.766 175.361 174.600 -0.009 0.000 1.005 155 S CA 0.257 58.496 58.200 0.065 0.000 0.949 155 S CB -0.105 63.227 63.200 0.220 0.000 0.774 155 S HN 0.229 nan 8.310 nan 0.000 0.510 156 N N 1.607 120.264 118.700 -0.071 0.000 2.747 156 N HA -0.158 4.584 4.740 0.002 0.000 0.249 156 N C -0.107 175.362 175.510 -0.069 0.000 1.107 156 N CA 1.077 54.086 53.050 -0.069 0.000 0.707 156 N CB -1.436 37.028 38.487 -0.039 0.000 1.054 156 N HN 0.912 nan 8.380 nan 0.000 0.555 157 R N 0.436 120.898 120.500 -0.063 0.000 2.491 157 R HA 0.297 4.639 4.340 0.002 0.000 0.283 157 R C -2.428 173.773 176.300 -0.165 0.000 1.072 157 R CA -0.859 55.195 56.100 -0.076 0.000 1.048 157 R CB 0.256 30.537 30.300 -0.033 0.000 0.983 157 R HN -0.084 nan 8.270 nan 0.000 0.450 158 P HA 0.017 nan 4.420 nan 0.000 0.261 158 P C -0.673 176.240 177.300 -0.645 0.000 1.203 158 P CA 0.137 62.972 63.100 -0.442 0.000 0.767 158 P CB 0.276 31.721 31.700 -0.425 0.000 0.785 159 I N 5.068 125.251 120.570 -0.645 0.000 2.362 159 I HA 0.248 4.420 4.170 0.002 0.000 0.289 159 I C -0.097 175.635 176.117 -0.641 0.000 0.994 159 I CA -1.187 59.771 61.300 -0.570 0.000 1.158 159 I CB 0.459 38.187 38.000 -0.453 0.000 1.315 159 I HN 0.259 nan 8.210 nan 0.000 0.451 160 Y N 5.275 125.450 120.300 -0.208 0.000 2.334 160 Y HA 0.506 5.058 4.550 0.003 0.000 0.336 160 Y C 0.169 175.945 175.900 -0.207 0.000 0.960 160 Y CA -0.923 57.068 58.100 -0.181 0.000 1.164 160 Y CB 1.763 40.149 38.460 -0.123 0.000 1.155 160 Y HN 0.197 nan 8.280 nan 0.000 0.478 161 V N 4.200 124.092 119.914 -0.037 0.000 2.443 161 V HA 0.266 4.388 4.120 0.002 0.000 0.293 161 V C -0.184 175.907 176.094 -0.005 0.000 1.021 161 V CA -0.717 61.529 62.300 -0.090 0.000 0.848 161 V CB 1.519 33.207 31.823 -0.225 0.000 0.998 161 V HN 0.885 nan 8.190 nan 0.000 0.424 162 D N 4.169 124.570 120.400 0.001 0.000 2.978 162 D HA -0.221 4.420 4.640 0.002 0.000 0.205 162 D C 1.278 177.577 176.300 -0.001 0.000 1.093 162 D CA 2.385 56.391 54.000 0.010 0.000 1.006 162 D CB -1.001 39.819 40.800 0.033 0.000 1.116 162 D HN 1.333 nan 8.370 nan 0.000 0.419 163 G N -0.168 108.637 108.800 0.008 0.000 2.284 163 G HA2 -0.267 3.695 3.960 0.002 0.000 0.201 163 G HA3 -0.267 3.695 3.960 0.002 0.000 0.201 163 G C 0.226 175.171 174.900 0.075 0.000 0.998 163 G CA 0.381 45.461 45.100 -0.034 0.000 0.651 163 G HN 0.481 nan 8.290 nan 0.000 0.489 164 K N 1.274 121.739 120.400 0.108 0.000 2.201 164 K HA 0.445 4.767 4.320 0.002 0.000 0.278 164 K C -0.838 175.828 176.600 0.110 0.000 1.027 164 K CA -0.643 55.715 56.287 0.118 0.000 0.909 164 K CB 0.781 33.314 32.500 0.055 0.000 1.062 164 K HN 0.042 nan 8.250 nan 0.000 0.465 165 D N 3.406 123.861 120.400 0.091 0.000 2.401 165 D HA -0.040 4.602 4.640 0.002 0.000 0.254 165 D C 0.978 177.194 176.300 -0.141 0.000 1.192 165 D CA -0.168 53.757 54.000 -0.125 0.000 0.885 165 D CB 1.167 41.897 40.800 -0.117 0.000 1.147 165 D HN 0.327 nan 8.370 nan 0.000 0.478 166 V N 2.136 121.902 119.914 -0.246 0.000 3.306 166 V HA -0.074 4.047 4.120 0.002 0.000 0.264 166 V C 2.000 177.968 176.094 -0.210 0.000 1.149 166 V CA 0.224 62.363 62.300 -0.268 0.000 1.143 166 V CB -0.427 31.127 31.823 -0.449 0.000 0.767 166 V HN 0.416 nan 8.190 nan 0.000 0.476 167 M N 0.944 120.438 119.600 -0.177 0.000 2.159 167 M HA 0.026 4.508 4.480 0.002 0.000 0.263 167 M C 0.116 176.405 176.300 -0.019 0.000 1.063 167 M CA 1.440 56.681 55.300 -0.098 0.000 1.110 167 M CB -2.433 30.099 32.600 -0.113 0.000 1.374 167 M HN 0.336 nan 8.290 nan 0.000 0.411 168 P HA 0.005 nan 4.420 nan 0.000 0.221 168 P C 1.159 178.512 177.300 0.089 0.000 1.150 168 P CA 1.512 64.635 63.100 0.038 0.000 0.800 168 P CB -0.064 31.654 31.700 0.029 0.000 0.787 169 A N -0.760 122.113 122.820 0.089 0.000 1.930 169 A HA -0.080 4.241 4.320 0.002 0.000 0.215 169 A C 2.224 180.040 177.584 0.387 0.000 1.176 169 A CA 1.271 53.441 52.037 0.222 0.000 0.632 169 A CB -1.495 17.609 19.000 0.172 0.000 0.819 169 A HN -0.006 nan 8.150 nan 0.000 0.445 170 V N 1.115 121.167 119.914 0.231 0.000 2.307 170 V HA -0.215 3.907 4.120 0.002 0.000 0.245 170 V C 2.087 178.380 176.094 0.332 0.000 1.045 170 V CA 1.990 64.525 62.300 0.392 0.000 1.024 170 V CB -0.793 31.164 31.823 0.222 0.000 0.651 170 V HN 0.563 nan 8.190 nan 0.000 0.449 171 N N 0.006 118.833 118.700 0.211 0.000 2.396 171 N HA -0.131 4.611 4.740 0.002 0.000 0.180 171 N C 1.830 177.443 175.510 0.172 0.000 1.028 171 N CA 0.865 54.023 53.050 0.181 0.000 0.893 171 N CB -0.104 38.457 38.487 0.123 0.000 0.967 171 N HN 0.517 nan 8.380 nan 0.000 0.440 172 K N 1.160 121.669 120.400 0.180 0.000 2.062 172 K HA -0.014 4.307 4.320 0.002 0.000 0.205 172 K C 1.726 178.418 176.600 0.153 0.000 1.051 172 K CA 0.751 57.125 56.287 0.146 0.000 0.941 172 K CB 0.220 32.810 32.500 0.149 0.000 0.719 172 K HN -0.127 nan 8.250 nan 0.000 0.440 173 V N 1.705 121.752 119.914 0.222 0.000 2.453 173 V HA -0.185 3.937 4.120 0.002 0.000 0.247 173 V C 2.245 178.467 176.094 0.215 0.000 1.048 173 V CA 1.222 63.649 62.300 0.211 0.000 1.049 173 V CB -0.279 31.682 31.823 0.229 0.000 0.672 173 V HN 0.310 nan 8.190 nan 0.000 0.457 174 L N 0.094 121.456 121.223 0.233 0.000 2.141 174 L HA -0.181 4.160 4.340 0.002 0.000 0.209 174 L C 2.227 179.185 176.870 0.147 0.000 1.094 174 L CA 1.989 56.973 54.840 0.240 0.000 0.763 174 L CB -0.463 41.794 42.059 0.330 0.000 0.908 174 L HN 0.428 nan 8.230 nan 0.000 0.437 175 D N -0.870 119.586 120.400 0.093 0.000 2.194 175 D HA -0.204 4.437 4.640 0.002 0.000 0.204 175 D C 2.247 178.552 176.300 0.008 0.000 0.964 175 D CA 0.598 54.587 54.000 -0.017 0.000 0.846 175 D CB 0.258 41.067 40.800 0.015 0.000 0.962 175 D HN 0.178 nan 8.370 nan 0.000 0.490 176 Q N -0.476 119.377 119.800 0.089 0.000 2.083 176 Q HA -0.112 4.230 4.340 0.002 0.000 0.198 176 Q C 2.048 178.234 176.000 0.310 0.000 0.969 176 Q CA 0.893 56.779 55.803 0.139 0.000 0.838 176 Q CB 0.035 28.815 28.738 0.069 0.000 0.900 176 Q HN 0.372 nan 8.270 nan 0.000 0.436 177 M N -0.203 119.554 119.600 0.262 0.000 2.175 177 M HA -0.165 4.317 4.480 0.002 0.000 0.264 177 M C 2.352 178.672 176.300 0.034 0.000 1.063 177 M CA 1.349 56.719 55.300 0.117 0.000 1.119 177 M CB -0.253 32.314 32.600 -0.055 0.000 1.377 177 M HN 0.141 nan 8.290 nan 0.000 0.415 178 R N -0.238 120.234 120.500 -0.046 0.000 2.070 178 R HA -0.155 4.186 4.340 0.002 0.000 0.233 178 R C 2.385 178.625 176.300 -0.100 0.000 1.137 178 R CA 2.060 58.032 56.100 -0.213 0.000 0.945 178 R CB -0.479 29.394 30.300 -0.712 0.000 0.845 178 R HN 0.229 nan 8.270 nan 0.000 0.430 179 S N -0.269 115.414 115.700 -0.029 0.000 2.359 179 S HA -0.189 4.282 4.470 0.002 0.000 0.224 179 S C 1.717 176.382 174.600 0.109 0.000 1.035 179 S CA 1.465 59.689 58.200 0.040 0.000 1.018 179 S CB -0.458 62.788 63.200 0.077 0.000 0.876 179 S HN 0.475 nan 8.310 nan 0.000 0.448 180 F N 2.611 122.572 119.950 0.017 0.000 2.113 180 F HA -0.036 4.493 4.527 0.003 0.000 0.297 180 F C 2.648 178.369 175.800 -0.131 0.000 1.103 180 F CA 1.921 59.904 58.000 -0.028 0.000 1.248 180 F CB -0.909 38.132 39.000 0.067 0.000 0.999 180 F HN 0.377 nan 8.300 nan 0.000 0.475 181 S N -0.387 115.205 115.700 -0.180 0.000 2.383 181 S HA -0.203 4.269 4.470 0.002 0.000 0.229 181 S C 1.885 176.341 174.600 -0.240 0.000 1.030 181 S CA 1.318 59.346 58.200 -0.288 0.000 1.002 181 S CB -0.689 62.416 63.200 -0.158 0.000 0.829 181 S HN 0.440 nan 8.310 nan 0.000 0.467 182 E N 1.652 121.770 120.200 -0.137 0.000 2.106 182 E HA -0.001 4.350 4.350 0.002 0.000 0.192 182 E C 2.028 178.571 176.600 -0.095 0.000 0.984 182 E CA 0.912 57.261 56.400 -0.085 0.000 0.806 182 E CB -0.224 29.453 29.700 -0.039 0.000 0.750 182 E HN 0.650 nan 8.360 nan 0.000 0.458 183 K N 0.127 120.458 120.400 -0.115 0.000 2.097 183 K HA -0.062 4.260 4.320 0.002 0.000 0.205 183 K C 2.177 178.717 176.600 -0.099 0.000 1.050 183 K CA 0.881 57.142 56.287 -0.044 0.000 0.938 183 K CB 0.048 32.602 32.500 0.090 0.000 0.718 183 K HN -0.066 nan 8.250 nan 0.000 0.442 184 V N 1.062 120.773 119.914 -0.337 0.000 2.323 184 V HA -0.202 3.919 4.120 0.002 0.000 0.244 184 V C 2.163 178.143 176.094 -0.189 0.000 1.041 184 V CA 1.571 63.666 62.300 -0.343 0.000 1.025 184 V CB -0.408 31.030 31.823 -0.642 0.000 0.656 184 V HN 0.241 nan 8.190 nan 0.000 0.451 185 R N 0.637 121.030 120.500 -0.179 0.000 2.073 185 R HA -0.151 4.191 4.340 0.002 0.000 0.234 185 R C 2.441 178.699 176.300 -0.070 0.000 1.134 185 R CA 2.063 58.096 56.100 -0.112 0.000 0.952 185 R CB -0.800 29.445 30.300 -0.091 0.000 0.850 185 R HN 0.726 nan 8.270 nan 0.000 0.433 186 T N -3.281 111.241 114.554 -0.054 0.000 3.035 186 T HA 0.097 4.449 4.350 0.002 0.000 0.268 186 T C 1.433 176.120 174.700 -0.022 0.000 1.109 186 T CA 0.827 62.910 62.100 -0.029 0.000 1.119 186 T CB 0.368 69.227 68.868 -0.016 0.000 0.900 186 T HN 0.461 nan 8.240 nan 0.000 0.503 187 G N 0.959 109.745 108.800 -0.022 0.000 2.144 187 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 187 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 187 G C 0.541 175.451 174.900 0.015 0.000 0.988 187 G CA 0.293 45.389 45.100 -0.006 0.000 0.659 187 G HN 0.542 nan 8.290 nan 0.000 0.522 188 E N -1.227 118.990 120.200 0.029 0.000 2.072 188 E HA -0.014 4.337 4.350 0.002 0.000 0.190 188 E C 1.093 177.737 176.600 0.074 0.000 0.982 188 E CA 0.335 56.760 56.400 0.042 0.000 0.803 188 E CB 0.131 29.861 29.700 0.049 0.000 0.755 188 E HN 0.530 nan 8.360 nan 0.000 0.453 189 W N 3.009 124.256 121.300 -0.088 0.000 2.446 189 W HA 0.049 4.710 4.660 0.002 0.000 0.316 189 W C -0.403 176.071 176.519 -0.075 0.000 1.376 189 W CA 0.003 57.301 57.345 -0.078 0.000 1.300 189 W CB 0.415 29.783 29.460 -0.154 0.000 1.351 189 W HN -0.162 nan 8.180 nan 0.000 0.530 190 K N 4.258 124.524 120.400 -0.223 0.000 2.123 190 K HA 0.563 4.885 4.320 0.002 0.000 0.248 190 K C 0.526 177.000 176.600 -0.210 0.000 0.969 190 K CA -0.604 55.596 56.287 -0.144 0.000 0.882 190 K CB 1.083 33.500 32.500 -0.138 0.000 1.080 190 K HN 0.562 nan 8.250 nan 0.000 0.441 191 G N -0.455 108.286 108.800 -0.099 0.000 2.510 191 G HA2 0.002 3.964 3.960 0.002 0.000 0.280 191 G HA3 0.002 3.964 3.960 0.002 0.000 0.280 191 G C 0.602 175.520 174.900 0.031 0.000 1.386 191 G CA 0.070 45.053 45.100 -0.195 0.000 1.047 191 G HN 0.729 nan 8.290 nan 0.000 0.527 192 H N -0.944 118.274 119.070 0.247 0.000 2.457 192 H HA -0.059 4.498 4.556 0.002 0.000 0.294 192 H C 2.524 177.943 175.328 0.152 0.000 1.064 192 H CA 2.079 58.264 56.048 0.229 0.000 1.330 192 H CB 0.059 30.030 29.762 0.348 0.000 1.395 192 H HN 0.417 nan 8.280 nan 0.000 0.541 193 T N -3.709 110.948 114.554 0.171 0.000 3.163 193 T HA 0.288 4.640 4.350 0.002 0.000 0.252 193 T C 1.543 176.261 174.700 0.030 0.000 1.056 193 T CA 0.316 62.461 62.100 0.075 0.000 0.947 193 T CB -0.079 68.889 68.868 0.167 0.000 1.016 193 T HN 0.477 nan 8.240 nan 0.000 0.554 194 G N 1.701 110.504 108.800 0.006 0.000 2.157 194 G HA2 -0.224 3.737 3.960 0.002 0.000 0.248 194 G HA3 -0.224 3.737 3.960 0.002 0.000 0.248 194 G C -0.014 174.888 174.900 0.004 0.000 0.979 194 G CA -0.205 44.885 45.100 -0.017 0.000 0.650 194 G HN 0.601 nan 8.290 nan 0.000 0.529 195 K N 0.663 121.085 120.400 0.037 0.000 2.174 195 K HA 0.672 4.993 4.320 0.002 0.000 0.275 195 K C 0.663 177.283 176.600 0.034 0.000 1.015 195 K CA 0.142 56.454 56.287 0.042 0.000 0.933 195 K CB 1.683 34.225 32.500 0.071 0.000 1.025 195 K HN 0.564 nan 8.250 nan 0.000 0.463 196 A N 3.237 126.071 122.820 0.024 0.000 2.407 196 A HA 0.224 4.546 4.320 0.002 0.000 0.248 196 A C 0.363 177.962 177.584 0.025 0.000 1.082 196 A CA -0.558 51.492 52.037 0.022 0.000 0.785 196 A CB 0.058 19.060 19.000 0.004 0.000 1.020 196 A HN 0.577 nan 8.150 nan 0.000 0.489 197 I N 2.487 123.073 120.570 0.026 0.000 2.587 197 I HA 0.098 4.270 4.170 0.002 0.000 0.284 197 I C 1.154 177.237 176.117 -0.058 0.000 1.134 197 I CA 0.551 61.849 61.300 -0.002 0.000 1.410 197 I CB 0.175 38.158 38.000 -0.028 0.000 1.392 197 I HN 0.759 nan 8.210 nan 0.000 0.545 198 R N 4.375 124.835 120.500 -0.067 0.000 2.316 198 R HA 0.186 4.527 4.340 0.002 0.000 0.201 198 R C 0.010 176.079 176.300 -0.386 0.000 0.888 198 R CA 0.266 56.247 56.100 -0.199 0.000 1.041 198 R CB 0.540 30.729 30.300 -0.185 0.000 1.115 198 R HN 0.591 nan 8.270 nan 0.000 0.559 199 H N 0.155 119.174 119.070 -0.084 0.000 2.547 199 H HA 0.348 4.905 4.556 0.003 0.000 0.342 199 H C -0.829 174.395 175.328 -0.174 0.000 1.048 199 H CA -0.622 55.379 56.048 -0.078 0.000 1.204 199 H CB 2.762 32.441 29.762 -0.138 0.000 1.493 199 H HN -0.267 nan 8.280 nan 0.000 0.511 200 V N 4.640 124.522 119.914 -0.054 0.000 2.313 200 V HA 0.116 4.238 4.120 0.002 0.000 0.278 200 V C 0.088 176.042 176.094 -0.234 0.000 1.017 200 V CA -0.686 61.501 62.300 -0.188 0.000 0.823 200 V CB 1.446 33.146 31.823 -0.205 0.000 1.010 200 V HN 0.451 nan 8.190 nan 0.000 0.443 201 V N 4.788 124.509 119.914 -0.321 0.000 2.318 201 V HA 0.304 4.425 4.120 0.002 0.000 0.271 201 V C 0.260 176.221 176.094 -0.221 0.000 1.030 201 V CA -0.597 61.526 62.300 -0.294 0.000 0.844 201 V CB 1.225 32.841 31.823 -0.344 0.000 1.015 201 V HN 0.885 nan 8.190 nan 0.000 0.460 202 N N 4.744 123.259 118.700 -0.309 0.000 2.444 202 N HA 0.427 5.168 4.740 0.002 0.000 0.271 202 N C -0.739 174.747 175.510 -0.041 0.000 1.069 202 N CA -0.198 52.757 53.050 -0.158 0.000 0.965 202 N CB 0.710 39.113 38.487 -0.139 0.000 1.092 202 N HN 0.628 nan 8.380 nan 0.000 0.476 203 I N 2.991 123.570 120.570 0.014 0.000 2.405 203 I HA 0.555 4.727 4.170 0.002 0.000 0.280 203 I C 0.481 176.608 176.117 0.016 0.000 1.027 203 I CA -0.487 60.827 61.300 0.024 0.000 1.161 203 I CB 1.177 39.203 38.000 0.042 0.000 1.300 203 I HN 0.605 nan 8.210 nan 0.000 0.463 204 G N 5.947 114.765 108.800 0.031 0.000 2.547 204 G HA2 0.589 4.550 3.960 0.002 0.000 0.291 204 G HA3 0.589 4.550 3.960 0.002 0.000 0.291 204 G C -2.079 172.844 174.900 0.037 0.000 1.471 204 G CA -0.462 44.653 45.100 0.025 0.000 0.798 204 G HN 0.419 nan 8.290 nan 0.000 0.504 205 I N 0.251 120.832 120.570 0.018 0.000 2.785 205 I HA 0.638 4.809 4.170 0.002 0.000 0.302 205 I C 1.174 177.286 176.117 -0.009 0.000 1.069 205 I CA 0.806 62.115 61.300 0.016 0.000 1.045 205 I CB 1.984 39.992 38.000 0.013 0.000 1.236 205 I HN 1.679 nan 8.210 nan 0.000 0.429 206 G N 4.277 113.061 108.800 -0.027 0.000 2.686 206 G HA2 -0.379 3.582 3.960 0.002 0.000 0.329 206 G HA3 -0.379 3.582 3.960 0.002 0.000 0.329 206 G C 0.990 175.841 174.900 -0.081 0.000 1.187 206 G CA 0.595 45.655 45.100 -0.066 0.000 0.965 206 G HN 1.225 nan 8.290 nan 0.000 0.549 207 G N -0.510 108.244 108.800 -0.077 0.000 2.498 207 G HA2 0.190 4.152 3.960 0.002 0.000 0.219 207 G HA3 0.190 4.152 3.960 0.002 0.000 0.219 207 G C 1.532 176.402 174.900 -0.050 0.000 1.119 207 G CA 1.848 46.901 45.100 -0.078 0.000 0.766 207 G HN 1.154 nan 8.290 nan 0.000 0.552 208 S N -0.639 115.046 115.700 -0.024 0.000 2.583 208 S HA 0.263 4.734 4.470 0.002 0.000 0.239 208 S C 0.643 175.249 174.600 0.010 0.000 0.966 208 S CA 0.246 58.437 58.200 -0.014 0.000 0.973 208 S CB 0.371 63.586 63.200 0.025 0.000 0.794 208 S HN 0.577 nan 8.310 nan 0.000 0.463 209 D N -0.233 120.162 120.400 -0.008 0.000 2.548 209 D HA 0.120 4.761 4.640 0.002 0.000 0.223 209 D C 1.355 177.595 176.300 -0.100 0.000 1.346 209 D CA -0.112 53.887 54.000 -0.002 0.000 1.318 209 D CB -0.541 40.271 40.800 0.021 0.000 1.669 209 D HN 0.023 nan 8.370 nan 0.000 0.416 210 L N 1.414 122.589 121.223 -0.080 0.000 2.081 210 L HA 0.090 4.432 4.340 0.002 0.000 0.212 210 L C 2.358 179.253 176.870 0.043 0.000 1.080 210 L CA 2.398 57.206 54.840 -0.053 0.000 0.754 210 L CB -1.097 40.928 42.059 -0.056 0.000 0.893 210 L HN 0.369 nan 8.230 nan 0.000 0.433 211 G N -0.895 107.958 108.800 0.088 0.000 2.434 211 G HA2 -0.173 3.789 3.960 0.002 0.000 0.214 211 G HA3 -0.173 3.789 3.960 0.002 0.000 0.214 211 G C -0.515 174.224 174.900 -0.268 0.000 1.202 211 G CA 0.668 45.702 45.100 -0.111 0.000 0.788 211 G HN 0.296 nan 8.290 nan 0.000 0.539 212 P HA -0.082 nan 4.420 nan 0.000 0.216 212 P C 2.172 179.236 177.300 -0.393 0.000 1.153 212 P CA 1.102 64.128 63.100 -0.123 0.000 0.858 212 P CB -0.087 31.676 31.700 0.105 0.000 0.789 213 V N -0.392 119.078 119.914 -0.740 0.000 2.244 213 V HA -0.258 3.864 4.120 0.002 0.000 0.244 213 V C 2.454 178.214 176.094 -0.558 0.000 1.042 213 V CA 1.954 63.643 62.300 -1.018 0.000 1.006 213 V CB -1.203 30.114 31.823 -0.844 0.000 0.641 213 V HN 0.160 nan 8.190 nan 0.000 0.446 214 M N 0.692 120.023 119.600 -0.448 0.000 2.073 214 M HA -0.227 4.255 4.480 0.002 0.000 0.258 214 M C 2.164 178.273 176.300 -0.319 0.000 1.070 214 M CA 2.884 57.949 55.300 -0.391 0.000 1.103 214 M CB -0.901 31.449 32.600 -0.417 0.000 1.321 214 M HN 0.347 nan 8.290 nan 0.000 0.405 215 A N -0.074 122.543 122.820 -0.339 0.000 1.898 215 A HA -0.157 4.164 4.320 0.002 0.000 0.216 215 A C 2.144 179.649 177.584 -0.132 0.000 1.181 215 A CA 2.670 54.555 52.037 -0.252 0.000 0.620 215 A CB -1.395 17.430 19.000 -0.291 0.000 0.819 215 A HN 0.737 nan 8.150 nan 0.000 0.442 216 T N -2.567 111.927 114.554 -0.100 0.000 2.867 216 T HA -0.084 4.267 4.350 0.002 0.000 0.268 216 T C 1.559 176.265 174.700 0.010 0.000 1.057 216 T CA 1.353 63.453 62.100 -0.000 0.000 1.136 216 T CB -0.190 68.750 68.868 0.120 0.000 0.874 216 T HN 0.396 nan 8.240 nan 0.000 0.466 217 E N 1.672 121.863 120.200 -0.014 0.000 2.072 217 E HA 0.130 4.481 4.350 0.002 0.000 0.190 217 E C 2.655 179.337 176.600 0.136 0.000 0.982 217 E CA 1.216 57.689 56.400 0.121 0.000 0.803 217 E CB -0.692 29.066 29.700 0.097 0.000 0.755 217 E HN 0.657 nan 8.360 nan 0.000 0.453 218 A N 0.973 123.816 122.820 0.037 0.000 1.933 218 A HA -0.087 4.234 4.320 0.002 0.000 0.218 218 A C 1.926 179.497 177.584 -0.021 0.000 1.175 218 A CA 0.955 53.027 52.037 0.058 0.000 0.628 218 A CB -0.353 18.637 19.000 -0.016 0.000 0.814 218 A HN 0.184 nan 8.150 nan 0.000 0.444 219 L N -0.885 120.318 121.223 -0.035 0.000 2.984 219 L HA 0.202 4.544 4.340 0.002 0.000 0.246 219 L C 1.587 178.462 176.870 0.009 0.000 1.268 219 L CA -0.129 54.756 54.840 0.075 0.000 1.054 219 L CB 0.010 42.099 42.059 0.050 0.000 1.393 219 L HN 0.355 nan 8.230 nan 0.000 0.532 220 K N 1.571 121.813 120.400 -0.263 0.000 2.147 220 K HA -0.116 4.205 4.320 0.002 0.000 0.205 220 K C -0.668 175.737 176.600 -0.325 0.000 1.049 220 K CA 1.246 57.378 56.287 -0.259 0.000 0.936 220 K CB -0.268 32.116 32.500 -0.194 0.000 0.722 220 K HN 0.226 nan 8.250 nan 0.000 0.446 221 P HA -0.091 nan 4.420 nan 0.000 0.223 221 P C 0.186 177.144 177.300 -0.571 0.000 1.151 221 P CA 1.021 63.751 63.100 -0.618 0.000 0.787 221 P CB 0.091 31.223 31.700 -0.946 0.000 0.788 222 F N -1.103 118.758 119.950 -0.147 0.000 2.693 222 F HA 0.149 4.678 4.527 0.004 0.000 0.303 222 F C 1.371 177.128 175.800 -0.072 0.000 1.097 222 F CA -0.305 57.640 58.000 -0.091 0.000 1.330 222 F CB -0.649 38.301 39.000 -0.085 0.000 1.067 222 F HN -0.168 nan 8.300 nan 0.000 0.565 223 S N -0.299 115.425 115.700 0.040 0.000 2.646 223 S HA 0.250 4.721 4.470 0.002 0.000 0.276 223 S C -0.235 174.357 174.600 -0.013 0.000 1.222 223 S CA -0.808 57.401 58.200 0.016 0.000 1.014 223 S CB 1.449 64.644 63.200 -0.008 0.000 0.991 223 S HN 0.314 nan 8.310 nan 0.000 0.533 224 Q N 0.889 120.678 119.800 -0.019 0.000 2.361 224 Q HA 0.222 4.563 4.340 0.002 0.000 0.250 224 Q C 0.739 176.708 176.000 -0.051 0.000 1.023 224 Q CA -0.828 54.955 55.803 -0.034 0.000 0.915 224 Q CB 0.470 29.184 28.738 -0.040 0.000 1.238 224 Q HN 0.600 nan 8.270 nan 0.000 0.451 225 R N 2.231 122.700 120.500 -0.051 0.000 2.193 225 R HA -0.128 4.214 4.340 0.002 0.000 0.229 225 R C 0.683 176.941 176.300 -0.071 0.000 1.110 225 R CA 1.199 57.265 56.100 -0.057 0.000 0.988 225 R CB -0.109 30.161 30.300 -0.050 0.000 0.871 225 R HN 0.717 nan 8.270 nan 0.000 0.458 226 D N -0.437 119.918 120.400 -0.075 0.000 2.349 226 D HA -0.052 4.590 4.640 0.002 0.000 0.224 226 D C 0.405 176.624 176.300 -0.135 0.000 1.029 226 D CA 0.199 54.144 54.000 -0.093 0.000 0.879 226 D CB -0.105 40.650 40.800 -0.075 0.000 0.906 226 D HN 0.091 nan 8.370 nan 0.000 0.528 227 L N 1.112 122.256 121.223 -0.131 0.000 2.277 227 L HA 0.316 4.658 4.340 0.002 0.000 0.284 227 L C -0.291 176.476 176.870 -0.172 0.000 1.028 227 L CA -0.635 54.108 54.840 -0.162 0.000 0.835 227 L CB 1.535 43.514 42.059 -0.134 0.000 1.215 227 L HN -0.166 nan 8.230 nan 0.000 0.425 228 S N 4.672 120.230 115.700 -0.237 0.000 2.474 228 S HA 0.400 4.871 4.470 0.002 0.000 0.276 228 S C -0.037 174.419 174.600 -0.240 0.000 1.227 228 S CA -0.561 57.505 58.200 -0.223 0.000 1.050 228 S CB 0.825 63.924 63.200 -0.168 0.000 0.939 228 S HN 0.315 nan 8.310 nan 0.000 0.490 229 L N 5.253 126.293 121.223 -0.305 0.000 2.292 229 L HA 0.411 4.753 4.340 0.002 0.000 0.284 229 L C 0.186 176.693 176.870 -0.606 0.000 1.065 229 L CA -0.014 54.606 54.840 -0.367 0.000 0.806 229 L CB 0.517 42.485 42.059 -0.153 0.000 1.175 229 L HN 0.676 nan 8.230 nan 0.000 0.431 230 H N 4.107 122.875 119.070 -0.503 0.000 2.637 230 H HA 0.411 4.969 4.556 0.003 0.000 0.363 230 H C -1.304 173.570 175.328 -0.757 0.000 1.131 230 H CA -0.427 55.392 56.048 -0.382 0.000 1.183 230 H CB 2.179 31.809 29.762 -0.219 0.000 1.637 230 H HN 0.308 nan 8.280 nan 0.000 0.531 231 F N 1.402 121.350 119.950 -0.002 0.000 2.500 231 F HA 0.227 4.755 4.527 0.002 0.000 0.349 231 F C -0.042 175.567 175.800 -0.318 0.000 1.127 231 F CA -0.760 57.184 58.000 -0.092 0.000 0.998 231 F CB 1.508 40.476 39.000 -0.054 0.000 1.237 231 F HN 0.127 nan 8.300 nan 0.000 0.439 232 V N 3.168 122.970 119.914 -0.187 0.000 2.364 232 V HA 0.319 4.440 4.120 0.002 0.000 0.272 232 V C 0.361 176.397 176.094 -0.097 0.000 1.036 232 V CA 0.206 62.291 62.300 -0.358 0.000 0.880 232 V CB 1.058 32.805 31.823 -0.126 0.000 0.991 232 V HN 0.939 nan 8.190 nan 0.000 0.460 233 S N 3.086 118.822 115.700 0.060 0.000 3.186 233 S HA 0.156 4.627 4.470 0.002 0.000 0.253 233 S C 0.743 175.479 174.600 0.228 0.000 1.071 233 S CA -0.226 58.092 58.200 0.195 0.000 0.796 233 S CB -0.093 63.234 63.200 0.212 0.000 0.818 233 S HN 0.541 nan 8.310 nan 0.000 0.498 234 N N 1.887 120.824 118.700 0.395 0.000 2.492 234 N HA 0.132 4.874 4.740 0.002 0.000 0.260 234 N C 0.717 176.308 175.510 0.135 0.000 1.215 234 N CA 0.264 53.407 53.050 0.155 0.000 0.923 234 N CB 1.554 40.030 38.487 -0.019 0.000 1.092 234 N HN 0.173 nan 8.380 nan 0.000 0.448 235 V N 1.976 121.928 119.914 0.063 0.000 3.380 235 V HA -0.063 4.059 4.120 0.002 0.000 0.268 235 V C 0.338 176.461 176.094 0.049 0.000 1.168 235 V CA 0.471 62.799 62.300 0.048 0.000 1.156 235 V CB -0.734 31.101 31.823 0.020 0.000 0.785 235 V HN 0.649 nan 8.190 nan 0.000 0.487 236 D N 0.584 121.009 120.400 0.042 0.000 2.472 236 D HA 0.077 4.718 4.640 0.002 0.000 0.248 236 D C 1.517 177.854 176.300 0.063 0.000 1.174 236 D CA 0.911 54.932 54.000 0.034 0.000 0.883 236 D CB 1.371 42.171 40.800 -0.000 0.000 1.149 236 D HN 0.283 nan 8.370 nan 0.000 0.488 237 G N 3.339 112.172 108.800 0.056 0.000 2.517 237 G HA2 -0.332 3.630 3.960 0.002 0.000 0.222 237 G HA3 -0.332 3.630 3.960 0.002 0.000 0.222 237 G C 1.492 176.436 174.900 0.075 0.000 1.109 237 G CA 1.261 46.397 45.100 0.061 0.000 0.746 237 G HN 0.586 nan 8.290 nan 0.000 0.576 238 T N -0.542 114.054 114.554 0.069 0.000 2.699 238 T HA -0.155 4.196 4.350 0.002 0.000 0.268 238 T C 1.902 176.689 174.700 0.145 0.000 1.036 238 T CA 1.490 63.635 62.100 0.076 0.000 1.147 238 T CB -0.366 68.526 68.868 0.039 0.000 0.862 238 T HN 0.603 nan 8.240 nan 0.000 0.446 239 H N -0.626 118.471 119.070 0.046 0.000 2.293 239 H HA -0.062 4.496 4.556 0.002 0.000 0.300 239 H C 2.355 177.719 175.328 0.060 0.000 1.082 239 H CA 1.293 57.377 56.048 0.059 0.000 1.308 239 H CB -0.057 29.741 29.762 0.061 0.000 1.375 239 H HN 0.185 nan 8.280 nan 0.000 0.495 240 I N 0.729 121.393 120.570 0.155 0.000 2.315 240 I HA -0.143 4.028 4.170 0.002 0.000 0.248 240 I C 2.406 178.562 176.117 0.065 0.000 1.117 240 I CA 1.277 62.624 61.300 0.079 0.000 1.404 240 I CB -0.482 37.556 38.000 0.064 0.000 1.071 240 I HN 0.270 nan 8.210 nan 0.000 0.419 241 A N 0.062 122.925 122.820 0.072 0.000 1.877 241 A HA -0.180 4.141 4.320 0.002 0.000 0.216 241 A C 2.189 179.801 177.584 0.047 0.000 1.186 241 A CA 1.741 53.809 52.037 0.052 0.000 0.620 241 A CB -0.670 18.360 19.000 0.050 0.000 0.822 241 A HN 0.462 nan 8.150 nan 0.000 0.443 242 E N -0.219 120.026 120.200 0.075 0.000 2.106 242 E HA -0.089 4.263 4.350 0.002 0.000 0.192 242 E C 2.168 178.797 176.600 0.048 0.000 0.984 242 E CA 1.170 57.614 56.400 0.075 0.000 0.806 242 E CB -0.490 29.281 29.700 0.119 0.000 0.750 242 E HN 0.393 nan 8.360 nan 0.000 0.458 243 V N 1.404 121.338 119.914 0.034 0.000 2.453 243 V HA -0.175 3.946 4.120 0.002 0.000 0.247 243 V C 2.426 178.437 176.094 -0.139 0.000 1.048 243 V CA 1.007 63.271 62.300 -0.059 0.000 1.049 243 V CB -0.380 31.405 31.823 -0.063 0.000 0.672 243 V HN 0.208 nan 8.190 nan 0.000 0.457 244 L N -0.537 120.654 121.223 -0.054 0.000 2.201 244 L HA -0.150 4.192 4.340 0.002 0.000 0.212 244 L C 2.434 179.257 176.870 -0.079 0.000 1.105 244 L CA 1.449 56.256 54.840 -0.054 0.000 0.775 244 L CB -0.484 41.576 42.059 0.000 0.000 0.913 244 L HN 0.308 nan 8.230 nan 0.000 0.440 245 K N -0.713 119.656 120.400 -0.052 0.000 2.305 245 K HA 0.012 4.333 4.320 0.002 0.000 0.199 245 K C 1.930 178.492 176.600 -0.063 0.000 1.047 245 K CA 0.888 57.151 56.287 -0.039 0.000 0.976 245 K CB 0.202 32.700 32.500 -0.003 0.000 0.765 245 K HN 0.179 nan 8.250 nan 0.000 0.474 246 S N 0.906 116.548 115.700 -0.097 0.000 2.517 246 S HA 0.129 4.600 4.470 0.002 0.000 0.214 246 S C 0.852 175.276 174.600 -0.294 0.000 0.991 246 S CA -0.185 57.962 58.200 -0.088 0.000 0.906 246 S CB -0.162 63.066 63.200 0.047 0.000 0.789 246 S HN 0.287 nan 8.310 nan 0.000 0.513 247 I N -1.021 119.253 120.570 -0.493 0.000 2.863 247 I HA 0.633 4.805 4.170 0.002 0.000 0.311 247 I C -1.085 174.706 176.117 -0.543 0.000 1.026 247 I CA -0.983 59.789 61.300 -0.880 0.000 1.077 247 I CB 1.315 38.799 38.000 -0.859 0.000 1.262 247 I HN -0.257 nan 8.210 nan 0.000 0.461 248 D N 3.688 123.758 120.400 -0.549 0.000 2.485 248 D HA 0.236 4.877 4.640 0.002 0.000 0.229 248 D C 0.670 176.823 176.300 -0.245 0.000 1.101 248 D CA -0.393 53.461 54.000 -0.243 0.000 0.906 248 D CB 1.100 41.873 40.800 -0.044 0.000 1.019 248 D HN 0.749 nan 8.370 nan 0.000 0.516 249 I N 2.978 123.352 120.570 -0.328 0.000 2.502 249 I HA -0.258 3.913 4.170 0.002 0.000 0.258 249 I C 1.698 177.685 176.117 -0.217 0.000 1.172 249 I CA 1.388 62.511 61.300 -0.295 0.000 1.430 249 I CB 0.324 38.126 38.000 -0.329 0.000 1.086 249 I HN 0.424 nan 8.210 nan 0.000 0.440 250 E N 0.427 120.498 120.200 -0.216 0.000 2.106 250 E HA -0.104 4.248 4.350 0.002 0.000 0.192 250 E C 1.540 178.281 176.600 0.234 0.000 0.984 250 E CA 1.049 57.483 56.400 0.057 0.000 0.806 250 E CB -0.118 29.620 29.700 0.064 0.000 0.750 250 E HN 0.570 nan 8.360 nan 0.000 0.458 251 A N 1.219 124.108 122.820 0.116 0.000 2.684 251 A HA 0.168 4.489 4.320 0.002 0.000 0.288 251 A C -0.070 177.569 177.584 0.093 0.000 1.337 251 A CA -0.168 51.941 52.037 0.120 0.000 0.946 251 A CB 0.241 19.301 19.000 0.100 0.000 1.093 251 A HN -0.061 nan 8.150 nan 0.000 0.543 252 T N 0.590 115.190 114.554 0.078 0.000 2.807 252 T HA 0.506 4.857 4.350 0.002 0.000 0.279 252 T C -0.873 173.746 174.700 -0.134 0.000 0.993 252 T CA -0.302 61.706 62.100 -0.154 0.000 0.970 252 T CB 1.482 70.045 68.868 -0.508 0.000 0.950 252 T HN 0.247 nan 8.240 nan 0.000 0.441 253 L N 4.062 125.126 121.223 -0.265 0.000 2.282 253 L HA 0.665 5.006 4.340 0.002 0.000 0.288 253 L C -1.536 175.071 176.870 -0.438 0.000 1.033 253 L CA -0.483 54.245 54.840 -0.187 0.000 0.807 253 L CB 0.160 42.147 42.059 -0.120 0.000 1.209 253 L HN 0.505 nan 8.230 nan 0.000 0.423 254 F N 5.965 125.737 119.950 -0.298 0.000 2.415 254 F HA 0.501 5.030 4.527 0.003 0.000 0.348 254 F C 0.120 175.751 175.800 -0.282 0.000 1.119 254 F CA -0.376 57.350 58.000 -0.456 0.000 1.069 254 F CB 1.124 39.478 39.000 -1.077 0.000 1.124 254 F HN 0.256 nan 8.300 nan 0.000 0.472 255 I N 4.726 125.295 120.570 -0.002 0.000 2.371 255 I HA 0.234 4.405 4.170 0.002 0.000 0.282 255 I C -0.791 175.372 176.117 0.077 0.000 1.031 255 I CA -0.769 60.544 61.300 0.023 0.000 1.180 255 I CB 1.070 39.035 38.000 -0.058 0.000 1.336 255 I HN 0.201 nan 8.210 nan 0.000 0.467 256 V N 6.060 126.073 119.914 0.165 0.000 2.370 256 V HA 0.334 4.456 4.120 0.002 0.000 0.257 256 V C 0.804 177.026 176.094 0.213 0.000 1.064 256 V CA -0.355 62.032 62.300 0.144 0.000 0.975 256 V CB 0.547 32.434 31.823 0.107 0.000 1.067 256 V HN 0.784 nan 8.190 nan 0.000 0.485 257 A N 4.322 127.211 122.820 0.116 0.000 2.249 257 A HA 0.784 5.105 4.320 0.002 0.000 0.314 257 A C 0.097 177.764 177.584 0.139 0.000 1.290 257 A CA -0.255 51.862 52.037 0.134 0.000 0.893 257 A CB 1.003 20.035 19.000 0.052 0.000 1.165 257 A HN 0.812 nan 8.150 nan 0.000 0.530 258 S N 1.721 117.587 115.700 0.277 0.000 2.548 258 S HA 0.320 4.792 4.470 0.002 0.000 0.278 258 S C 0.491 175.308 174.600 0.361 0.000 1.150 258 S CA -0.481 57.865 58.200 0.244 0.000 0.907 258 S CB 1.363 64.610 63.200 0.079 0.000 1.108 258 S HN 0.777 nan 8.310 nan 0.000 0.459 259 K N 1.430 122.009 120.400 0.299 0.000 1.984 259 K HA -0.069 4.252 4.320 0.002 0.000 0.209 259 K C 1.865 178.453 176.600 -0.020 0.000 1.046 259 K CA 2.294 58.685 56.287 0.174 0.000 0.934 259 K CB -0.491 32.128 32.500 0.199 0.000 0.717 259 K HN 0.784 nan 8.250 nan 0.000 0.438 260 T N -2.793 111.789 114.554 0.046 0.000 3.067 260 T HA -0.016 4.336 4.350 0.002 0.000 0.257 260 T C 0.765 175.550 174.700 0.143 0.000 1.105 260 T CA 0.291 62.413 62.100 0.037 0.000 1.104 260 T CB -0.173 68.711 68.868 0.026 0.000 0.925 260 T HN 0.325 nan 8.240 nan 0.000 0.498 261 F N 2.025 121.941 119.950 -0.056 0.000 3.034 261 F HA -0.275 4.253 4.527 0.002 0.000 0.286 261 F C 1.099 176.869 175.800 -0.050 0.000 0.804 261 F CA 1.036 58.997 58.000 -0.066 0.000 1.161 261 F CB -1.784 37.168 39.000 -0.081 0.000 1.317 261 F HN 0.522 nan 8.300 nan 0.000 0.453 262 T N -5.074 109.488 114.554 0.014 0.000 3.004 262 T HA 0.197 4.548 4.350 0.002 0.000 0.266 262 T C 0.662 175.336 174.700 -0.043 0.000 0.986 262 T CA 0.586 62.680 62.100 -0.010 0.000 0.902 262 T CB 0.044 68.928 68.868 0.028 0.000 1.118 262 T HN 0.143 nan 8.240 nan 0.000 0.522 263 T N 3.412 117.929 114.554 -0.061 0.000 2.792 263 T HA 0.042 4.394 4.350 0.002 0.000 0.286 263 T C 1.275 175.930 174.700 -0.074 0.000 0.970 263 T CA 0.098 62.165 62.100 -0.055 0.000 1.187 263 T CB 1.075 69.912 68.868 -0.051 0.000 0.915 263 T HN 0.408 nan 8.240 nan 0.000 0.529 264 Q N 2.738 122.512 119.800 -0.044 0.000 2.096 264 Q HA -0.256 4.085 4.340 0.002 0.000 0.208 264 Q C 1.809 177.784 176.000 -0.041 0.000 0.993 264 Q CA 2.047 57.828 55.803 -0.037 0.000 0.862 264 Q CB 0.045 28.771 28.738 -0.019 0.000 0.915 264 Q HN 0.745 nan 8.270 nan 0.000 0.416 265 E N -0.711 119.469 120.200 -0.034 0.000 2.038 265 E HA -0.167 4.185 4.350 0.002 0.000 0.195 265 E C 2.020 178.597 176.600 -0.039 0.000 1.000 265 E CA 2.053 58.440 56.400 -0.021 0.000 0.803 265 E CB -0.176 29.520 29.700 -0.007 0.000 0.750 265 E HN 0.344 nan 8.360 nan 0.000 0.448 266 T N 0.894 115.402 114.554 -0.077 0.000 2.777 266 T HA -0.081 4.271 4.350 0.002 0.000 0.266 266 T C 1.712 176.286 174.700 -0.210 0.000 1.040 266 T CA 0.730 62.752 62.100 -0.131 0.000 1.141 266 T CB -0.057 68.714 68.868 -0.162 0.000 0.868 266 T HN 0.026 nan 8.240 nan 0.000 0.444 267 I N 1.854 122.287 120.570 -0.229 0.000 2.252 267 I HA -0.098 4.074 4.170 0.002 0.000 0.245 267 I C 2.618 178.687 176.117 -0.079 0.000 1.102 267 I CA 1.410 62.568 61.300 -0.237 0.000 1.385 267 I CB -1.775 36.112 38.000 -0.188 0.000 1.064 267 I HN 0.250 nan 8.210 nan 0.000 0.414 268 T N 1.456 115.984 114.554 -0.044 0.000 2.746 268 T HA -0.130 4.221 4.350 0.002 0.000 0.267 268 T C 1.758 176.464 174.700 0.010 0.000 1.039 268 T CA 1.320 63.419 62.100 -0.002 0.000 1.142 268 T CB -0.217 68.652 68.868 0.001 0.000 0.866 268 T HN 0.266 nan 8.240 nan 0.000 0.444 269 N N 1.351 120.050 118.700 -0.002 0.000 2.142 269 N HA 0.027 4.768 4.740 0.002 0.000 0.186 269 N C 2.153 177.681 175.510 0.030 0.000 1.023 269 N CA 1.274 54.333 53.050 0.016 0.000 0.852 269 N CB -0.526 37.970 38.487 0.016 0.000 0.998 269 N HN 0.423 nan 8.380 nan 0.000 0.424 270 A N 1.219 124.045 122.820 0.010 0.000 1.933 270 A HA -0.028 4.294 4.320 0.002 0.000 0.218 270 A C 2.375 180.123 177.584 0.273 0.000 1.175 270 A CA 0.837 52.934 52.037 0.100 0.000 0.628 270 A CB -0.657 18.201 19.000 -0.237 0.000 0.814 270 A HN 0.202 nan 8.150 nan 0.000 0.444 271 L N -0.616 120.733 121.223 0.210 0.000 2.141 271 L HA -0.119 4.223 4.340 0.002 0.000 0.209 271 L C 2.699 179.582 176.870 0.022 0.000 1.094 271 L CA 1.345 56.267 54.840 0.137 0.000 0.763 271 L CB -0.286 41.831 42.059 0.097 0.000 0.908 271 L HN 0.317 nan 8.230 nan 0.000 0.437 272 S N -0.353 115.361 115.700 0.024 0.000 2.414 272 S HA -0.023 4.449 4.470 0.002 0.000 0.227 272 S C 2.109 176.689 174.600 -0.034 0.000 1.022 272 S CA 0.928 59.126 58.200 -0.003 0.000 0.958 272 S CB 0.010 63.217 63.200 0.011 0.000 0.797 272 S HN 0.468 nan 8.310 nan 0.000 0.493 273 A N 1.623 124.415 122.820 -0.046 0.000 1.929 273 A HA 0.018 4.339 4.320 0.002 0.000 0.216 273 A C 2.042 179.524 177.584 -0.170 0.000 1.176 273 A CA 1.007 52.909 52.037 -0.226 0.000 0.628 273 A CB -0.371 18.402 19.000 -0.378 0.000 0.816 273 A HN 0.384 nan 8.150 nan 0.000 0.444 274 R N -0.613 119.856 120.500 -0.051 0.000 2.075 274 R HA -0.055 4.287 4.340 0.002 0.000 0.232 274 R C 2.416 178.616 176.300 -0.167 0.000 1.126 274 R CA 1.362 57.306 56.100 -0.260 0.000 0.963 274 R CB -0.240 29.733 30.300 -0.545 0.000 0.858 274 R HN 0.499 nan 8.270 nan 0.000 0.435 275 R N -0.137 120.291 120.500 -0.120 0.000 2.120 275 R HA -0.097 4.245 4.340 0.002 0.000 0.234 275 R C 1.996 178.271 176.300 -0.042 0.000 1.123 275 R CA 1.430 57.482 56.100 -0.079 0.000 0.975 275 R CB -0.154 30.113 30.300 -0.056 0.000 0.866 275 R HN 0.280 nan 8.270 nan 0.000 0.446 276 A N 0.672 123.468 122.820 -0.041 0.000 1.929 276 A HA -0.130 4.192 4.320 0.002 0.000 0.216 276 A C 1.948 179.555 177.584 0.039 0.000 1.176 276 A CA 0.917 52.953 52.037 -0.002 0.000 0.628 276 A CB -0.429 18.561 19.000 -0.016 0.000 0.816 276 A HN 0.352 nan 8.150 nan 0.000 0.444 277 L N 0.024 121.256 121.223 0.013 0.000 2.027 277 L HA -0.058 4.284 4.340 0.002 0.000 0.206 277 L C 2.212 179.129 176.870 0.078 0.000 1.074 277 L CA 1.734 56.610 54.840 0.061 0.000 0.745 277 L CB -0.514 41.597 42.059 0.088 0.000 0.898 277 L HN 0.396 nan 8.230 nan 0.000 0.433 278 L N -0.832 120.396 121.223 0.009 0.000 2.141 278 L HA -0.144 4.197 4.340 0.002 0.000 0.209 278 L C 2.111 178.989 176.870 0.012 0.000 1.094 278 L CA 0.905 55.739 54.840 -0.011 0.000 0.763 278 L CB -0.933 41.088 42.059 -0.064 0.000 0.908 278 L HN 0.249 nan 8.230 nan 0.000 0.437 279 D N -0.547 119.871 120.400 0.031 0.000 2.144 279 D HA -0.205 4.436 4.640 0.002 0.000 0.200 279 D C 1.927 178.269 176.300 0.069 0.000 0.978 279 D CA 1.141 55.163 54.000 0.037 0.000 0.833 279 D CB -0.098 40.726 40.800 0.040 0.000 0.961 279 D HN 0.314 nan 8.370 nan 0.000 0.470 280 Y N 1.295 121.591 120.300 -0.006 0.000 2.163 280 Y HA -0.107 4.445 4.550 0.003 0.000 0.288 280 Y C 2.073 177.983 175.900 0.017 0.000 1.136 280 Y CA 1.317 59.421 58.100 0.007 0.000 1.147 280 Y CB -0.403 38.064 38.460 0.011 0.000 0.987 280 Y HN -0.101 nan 8.280 nan 0.000 0.509 281 L N -0.026 121.184 121.223 -0.023 0.000 2.046 281 L HA -0.202 4.139 4.340 0.002 0.000 0.208 281 L C 2.511 179.317 176.870 -0.107 0.000 1.077 281 L CA 1.582 56.372 54.840 -0.084 0.000 0.747 281 L CB -0.546 41.552 42.059 0.064 0.000 0.896 281 L HN 0.127 nan 8.230 nan 0.000 0.432 282 R N -0.153 120.307 120.500 -0.066 0.000 2.189 282 R HA -0.084 4.257 4.340 0.002 0.000 0.218 282 R C 2.553 178.806 176.300 -0.078 0.000 1.074 282 R CA 1.316 57.383 56.100 -0.057 0.000 0.991 282 R CB -0.293 29.986 30.300 -0.035 0.000 0.883 282 R HN 0.469 nan 8.270 nan 0.000 0.457 283 S N 0.624 116.255 115.700 -0.114 0.000 2.436 283 S HA -0.052 4.419 4.470 0.002 0.000 0.228 283 S C 1.666 176.177 174.600 -0.149 0.000 1.014 283 S CA 0.460 58.593 58.200 -0.112 0.000 0.950 283 S CB 0.094 63.237 63.200 -0.096 0.000 0.784 283 S HN 0.246 nan 8.310 nan 0.000 0.504 284 R N 0.477 120.838 120.500 -0.231 0.000 2.427 284 R HA 0.329 4.671 4.340 0.002 0.000 0.262 284 R C 1.339 177.566 176.300 -0.123 0.000 0.943 284 R CA 0.309 56.285 56.100 -0.207 0.000 1.081 284 R CB 0.051 30.146 30.300 -0.341 0.000 1.166 284 R HN 0.535 nan 8.270 nan 0.000 0.534 285 G N 1.842 110.586 108.800 -0.093 0.000 2.180 285 G HA2 -0.307 3.654 3.960 0.002 0.000 0.263 285 G HA3 -0.307 3.654 3.960 0.002 0.000 0.263 285 G C 0.266 175.147 174.900 -0.031 0.000 0.989 285 G CA 0.276 45.345 45.100 -0.052 0.000 0.692 285 G HN 0.298 nan 8.290 nan 0.000 0.526 286 I N 0.778 121.329 120.570 -0.033 0.000 2.529 286 I HA 0.240 4.411 4.170 0.002 0.000 0.284 286 I C 0.734 176.890 176.117 0.065 0.000 1.082 286 I CA -0.536 60.778 61.300 0.024 0.000 1.406 286 I CB 0.764 38.796 38.000 0.053 0.000 1.405 286 I HN 0.138 nan 8.210 nan 0.000 0.548 287 D N 4.360 124.816 120.400 0.094 0.000 2.424 287 D HA -0.045 4.596 4.640 0.002 0.000 0.244 287 D C 1.113 177.519 176.300 0.176 0.000 1.134 287 D CA 0.030 54.094 54.000 0.105 0.000 0.881 287 D CB 0.861 41.718 40.800 0.094 0.000 1.191 287 D HN 0.681 nan 8.370 nan 0.000 0.445 288 E N 2.589 122.820 120.200 0.050 0.000 2.385 288 E HA -0.084 4.268 4.350 0.002 0.000 0.194 288 E C 0.338 176.868 176.600 -0.118 0.000 1.013 288 E CA -0.185 56.173 56.400 -0.069 0.000 0.866 288 E CB 0.003 29.660 29.700 -0.072 0.000 0.832 288 E HN 0.256 nan 8.360 nan 0.000 0.500 289 K N 0.984 121.385 120.400 0.003 0.000 2.437 289 K HA -0.019 4.303 4.320 0.002 0.000 0.277 289 K C 0.636 177.272 176.600 0.061 0.000 1.073 289 K CA 1.117 57.417 56.287 0.022 0.000 1.105 289 K CB -0.205 32.324 32.500 0.048 0.000 0.881 289 K HN 0.396 nan 8.250 nan 0.000 0.475 290 G N 2.350 111.161 108.800 0.018 0.000 2.176 290 G HA2 -0.347 3.614 3.960 0.002 0.000 0.253 290 G HA3 -0.347 3.614 3.960 0.002 0.000 0.253 290 G C 0.790 175.724 174.900 0.057 0.000 0.979 290 G CA 0.702 45.841 45.100 0.065 0.000 0.641 290 G HN 0.778 nan 8.290 nan 0.000 0.530 291 S N -0.535 115.076 115.700 -0.149 0.000 2.383 291 S HA 0.016 4.488 4.470 0.002 0.000 0.227 291 S C 2.238 176.980 174.600 0.236 0.000 1.026 291 S CA 1.826 59.949 58.200 -0.127 0.000 0.981 291 S CB -0.307 62.631 63.200 -0.437 0.000 0.818 291 S HN 0.828 nan 8.310 nan 0.000 0.472 292 V N 2.516 122.521 119.914 0.150 0.000 2.490 292 V HA -0.043 4.078 4.120 0.002 0.000 0.250 292 V C 3.032 179.348 176.094 0.370 0.000 1.061 292 V CA 1.523 63.968 62.300 0.242 0.000 1.064 292 V CB -1.440 30.358 31.823 -0.042 0.000 0.670 292 V HN 0.677 nan 8.190 nan 0.000 0.461 293 A N -0.465 122.510 122.820 0.258 0.000 2.119 293 A HA -0.106 4.216 4.320 0.002 0.000 0.217 293 A C 2.224 180.037 177.584 0.381 0.000 1.153 293 A CA 1.311 53.513 52.037 0.276 0.000 0.692 293 A CB -0.214 18.883 19.000 0.162 0.000 0.799 293 A HN 0.584 nan 8.150 nan 0.000 0.458 294 K N -1.872 118.744 120.400 0.360 0.000 2.335 294 K HA 0.141 4.463 4.320 0.002 0.000 0.195 294 K C 1.232 178.108 176.600 0.460 0.000 1.058 294 K CA 0.533 56.998 56.287 0.296 0.000 0.988 294 K CB 0.106 32.629 32.500 0.038 0.000 0.880 294 K HN 0.521 nan 8.250 nan 0.000 0.513 295 H N -1.225 118.177 119.070 0.553 0.000 2.750 295 H HA 0.184 4.742 4.556 0.002 0.000 0.263 295 H C -0.428 175.107 175.328 0.344 0.000 0.964 295 H CA 0.265 56.602 56.048 0.481 0.000 1.205 295 H CB 0.639 30.698 29.762 0.496 0.000 1.454 295 H HN -0.048 nan 8.280 nan 0.000 0.503 296 F N 1.865 122.112 119.950 0.494 0.000 2.467 296 F HA 0.324 4.853 4.527 0.003 0.000 0.336 296 F C 0.230 176.208 175.800 0.296 0.000 1.123 296 F CA -1.115 57.126 58.000 0.401 0.000 0.964 296 F CB 1.719 40.950 39.000 0.385 0.000 1.136 296 F HN -0.258 nan 8.300 nan 0.000 0.447 297 V N 0.430 120.543 119.914 0.331 0.000 2.864 297 V HA 1.015 5.137 4.120 0.002 0.000 0.314 297 V C -0.780 175.451 176.094 0.228 0.000 1.073 297 V CA -1.102 61.314 62.300 0.194 0.000 0.956 297 V CB 1.478 33.289 31.823 -0.018 0.000 1.023 297 V HN 0.913 nan 8.190 nan 0.000 0.435 298 A N 3.764 126.698 122.820 0.192 0.000 2.371 298 A HA 0.897 5.218 4.320 0.002 0.000 0.311 298 A C -0.884 176.791 177.584 0.152 0.000 1.068 298 A CA -0.758 51.375 52.037 0.161 0.000 0.744 298 A CB 1.487 20.459 19.000 -0.046 0.000 1.239 298 A HN 1.062 nan 8.150 nan 0.000 0.435 299 L N 2.169 123.499 121.223 0.180 0.000 2.337 299 L HA 0.638 4.979 4.340 0.002 0.000 0.269 299 L C 0.130 177.201 176.870 0.335 0.000 1.018 299 L CA -0.137 54.830 54.840 0.211 0.000 0.876 299 L CB 0.956 43.075 42.059 0.100 0.000 1.236 299 L HN 0.646 nan 8.230 nan 0.000 0.436 300 S N -0.227 115.552 115.700 0.132 0.000 2.705 300 S HA 0.538 5.010 4.470 0.002 0.000 0.280 300 S C 0.626 174.872 174.600 -0.589 0.000 1.174 300 S CA 0.231 58.346 58.200 -0.142 0.000 0.823 300 S CB 1.907 64.926 63.200 -0.301 0.000 1.162 300 S HN 0.669 nan 8.310 nan 0.000 0.487 301 T N -0.864 113.260 114.554 -0.717 0.000 3.000 301 T HA 0.280 4.632 4.350 0.002 0.000 0.248 301 T C 0.411 174.877 174.700 -0.391 0.000 1.034 301 T CA 0.062 61.746 62.100 -0.693 0.000 1.060 301 T CB -0.329 68.119 68.868 -0.701 0.000 0.983 301 T HN 0.349 nan 8.240 nan 0.000 0.482 302 N N 2.345 120.861 118.700 -0.307 0.000 2.482 302 N HA 0.254 4.995 4.740 0.002 0.000 0.242 302 N C -0.082 175.279 175.510 -0.249 0.000 1.100 302 N CA -0.043 52.886 53.050 -0.203 0.000 0.946 302 N CB 0.664 39.093 38.487 -0.097 0.000 1.227 302 N HN 0.319 nan 8.380 nan 0.000 0.508 303 N N 1.660 120.239 118.700 -0.201 0.000 2.270 303 N HA -0.147 4.594 4.740 0.002 0.000 0.181 303 N C 1.483 176.912 175.510 -0.135 0.000 1.016 303 N CA 0.715 53.653 53.050 -0.186 0.000 0.870 303 N CB 0.122 38.526 38.487 -0.138 0.000 0.979 303 N HN 0.624 nan 8.380 nan 0.000 0.431 304 Q N 0.819 120.566 119.800 -0.088 0.000 2.046 304 Q HA -0.084 4.257 4.340 0.002 0.000 0.200 304 Q C 1.019 177.014 176.000 -0.008 0.000 0.975 304 Q CA 1.098 56.878 55.803 -0.038 0.000 0.836 304 Q CB 0.191 28.919 28.738 -0.016 0.000 0.896 304 Q HN 0.111 nan 8.270 nan 0.000 0.428 305 K N -0.002 120.402 120.400 0.006 0.000 2.288 305 K HA -0.030 4.291 4.320 0.002 0.000 0.201 305 K C 1.999 178.696 176.600 0.161 0.000 1.048 305 K CA 0.521 56.886 56.287 0.130 0.000 0.956 305 K CB -0.147 32.491 32.500 0.230 0.000 0.746 305 K HN 0.147 nan 8.250 nan 0.000 0.461 306 V N 1.445 121.251 119.914 -0.181 0.000 2.453 306 V HA -0.194 3.927 4.120 0.002 0.000 0.247 306 V C 2.518 178.617 176.094 0.010 0.000 1.048 306 V CA 1.636 63.736 62.300 -0.333 0.000 1.049 306 V CB -0.312 31.160 31.823 -0.585 0.000 0.672 306 V HN 0.325 nan 8.190 nan 0.000 0.457 307 K N 0.559 120.952 120.400 -0.011 0.000 2.025 307 K HA -0.175 4.146 4.320 0.002 0.000 0.207 307 K C 1.977 178.614 176.600 0.062 0.000 1.049 307 K CA 1.719 58.017 56.287 0.018 0.000 0.933 307 K CB -0.184 32.310 32.500 -0.011 0.000 0.714 307 K HN 0.486 nan 8.250 nan 0.000 0.438 308 E N -0.610 119.644 120.200 0.090 0.000 2.333 308 E HA -0.168 4.184 4.350 0.002 0.000 0.198 308 E C 1.470 178.154 176.600 0.139 0.000 1.007 308 E CA 0.698 57.156 56.400 0.097 0.000 0.845 308 E CB -0.064 29.697 29.700 0.102 0.000 0.766 308 E HN 0.342 nan 8.360 nan 0.000 0.507 309 F N -0.171 119.822 119.950 0.072 0.000 2.473 309 F HA 0.163 4.691 4.527 0.002 0.000 0.294 309 F C 1.450 177.249 175.800 -0.001 0.000 1.103 309 F CA 1.340 59.385 58.000 0.075 0.000 1.442 309 F CB 0.750 39.902 39.000 0.252 0.000 1.097 309 F HN 0.025 nan 8.300 nan 0.000 0.547 310 G N 1.204 110.018 108.800 0.024 0.000 2.143 310 G HA2 -0.178 3.783 3.960 0.002 0.000 0.175 310 G HA3 -0.178 3.783 3.960 0.002 0.000 0.175 310 G C 0.058 174.976 174.900 0.029 0.000 1.004 310 G CA -0.058 44.998 45.100 -0.073 0.000 0.671 310 G HN 0.281 nan 8.290 nan 0.000 0.512 311 I N 1.359 122.031 120.570 0.170 0.000 2.396 311 I HA 0.252 4.424 4.170 0.002 0.000 0.292 311 I C 0.356 176.526 176.117 0.087 0.000 0.999 311 I CA -0.756 60.658 61.300 0.190 0.000 1.310 311 I CB 1.065 39.237 38.000 0.287 0.000 1.404 311 I HN 0.029 nan 8.210 nan 0.000 0.496 312 D N 5.243 125.695 120.400 0.087 0.000 2.443 312 D HA -0.067 4.575 4.640 0.002 0.000 0.239 312 D C 1.187 177.476 176.300 -0.019 0.000 1.136 312 D CA 0.160 54.184 54.000 0.040 0.000 0.879 312 D CB 1.032 41.877 40.800 0.075 0.000 1.195 312 D HN 0.657 nan 8.370 nan 0.000 0.443 313 E N 2.406 122.580 120.200 -0.044 0.000 2.265 313 E HA -0.188 4.164 4.350 0.002 0.000 0.196 313 E C 0.698 177.215 176.600 -0.139 0.000 0.996 313 E CA 0.860 57.206 56.400 -0.090 0.000 0.832 313 E CB 0.072 29.730 29.700 -0.070 0.000 0.756 313 E HN 0.393 nan 8.360 nan 0.000 0.491 314 E N 0.761 120.894 120.200 -0.113 0.000 2.371 314 E HA 0.001 4.352 4.350 0.002 0.000 0.194 314 E C 0.898 177.327 176.600 -0.284 0.000 1.012 314 E CA 0.292 56.599 56.400 -0.157 0.000 0.860 314 E CB -0.026 29.640 29.700 -0.055 0.000 0.811 314 E HN 0.295 nan 8.360 nan 0.000 0.502 315 N N 0.269 118.842 118.700 -0.213 0.000 2.322 315 N HA 0.056 4.798 4.740 0.002 0.000 0.194 315 N C 0.167 175.454 175.510 -0.373 0.000 1.126 315 N CA 0.114 53.006 53.050 -0.265 0.000 0.845 315 N CB 0.296 38.798 38.487 0.026 0.000 0.976 315 N HN 0.186 nan 8.380 nan 0.000 0.475 316 M N 0.660 119.998 119.600 -0.437 0.000 2.180 316 M HA 0.320 4.801 4.480 0.002 0.000 0.350 316 M C -1.320 174.649 176.300 -0.552 0.000 1.125 316 M CA -0.589 54.503 55.300 -0.348 0.000 1.031 316 M CB 0.531 32.976 32.600 -0.257 0.000 1.623 316 M HN -0.192 nan 8.290 nan 0.000 0.451 317 F N 3.440 123.275 119.950 -0.192 0.000 2.334 317 F HA 0.351 4.880 4.527 0.003 0.000 0.367 317 F C 0.259 175.962 175.800 -0.162 0.000 1.115 317 F CA -0.636 57.263 58.000 -0.168 0.000 1.116 317 F CB 0.900 39.799 39.000 -0.169 0.000 1.230 317 F HN 0.525 nan 8.300 nan 0.000 0.484 318 Q N 3.945 123.661 119.800 -0.140 0.000 2.352 318 Q HA 0.492 4.833 4.340 0.002 0.000 0.260 318 Q C -1.007 174.616 176.000 -0.629 0.000 0.976 318 Q CA 0.016 55.593 55.803 -0.376 0.000 0.881 318 Q CB 0.665 29.161 28.738 -0.404 0.000 1.235 318 Q HN 0.527 nan 8.270 nan 0.000 0.419 319 F N 1.273 120.565 119.950 -1.096 0.000 2.631 319 F HA 0.731 5.259 4.527 0.003 0.000 0.308 319 F C -1.658 173.389 175.800 -1.255 0.000 1.097 319 F CA -1.211 55.970 58.000 -1.365 0.000 0.952 319 F CB 0.986 39.659 39.000 -0.544 0.000 1.307 319 F HN 0.412 nan 8.300 nan 0.000 0.450 320 W N 1.837 122.800 121.300 -0.561 0.000 2.594 320 W HA 0.214 4.875 4.660 0.002 0.000 0.365 320 W C 0.584 176.704 176.519 -0.666 0.000 1.196 320 W CA -0.123 56.745 57.345 -0.794 0.000 1.258 320 W CB 0.822 29.551 29.460 -1.219 0.000 1.405 320 W HN 0.750 nan 8.180 nan 0.000 0.640 321 D N -0.221 120.025 120.400 -0.255 0.000 2.263 321 D HA -0.199 4.442 4.640 0.002 0.000 0.208 321 D C 1.468 177.821 176.300 0.089 0.000 0.971 321 D CA 1.248 55.205 54.000 -0.072 0.000 0.867 321 D CB -0.664 40.145 40.800 0.016 0.000 0.929 321 D HN 0.560 nan 8.370 nan 0.000 0.492 322 W N 0.708 122.134 121.300 0.209 0.000 3.180 322 W HA 0.337 4.998 4.660 0.002 0.000 0.254 322 W C -0.413 176.241 176.519 0.224 0.000 1.318 322 W CA -0.623 56.812 57.345 0.150 0.000 1.608 322 W CB -0.446 29.050 29.460 0.060 0.000 1.124 322 W HN -0.258 nan 8.180 nan 0.000 0.694 323 V N 2.639 122.766 119.914 0.355 0.000 2.318 323 V HA 0.445 4.566 4.120 0.002 0.000 0.271 323 V C 0.972 177.329 176.094 0.439 0.000 1.030 323 V CA -0.613 61.966 62.300 0.466 0.000 0.844 323 V CB 0.338 32.448 31.823 0.479 0.000 1.015 323 V HN 0.114 nan 8.190 nan 0.000 0.460 324 G N 3.280 112.374 108.800 0.490 0.000 2.483 324 G HA2 0.392 4.353 3.960 0.002 0.000 0.248 324 G HA3 0.392 4.353 3.960 0.002 0.000 0.248 324 G C 1.138 176.266 174.900 0.380 0.000 1.248 324 G CA 0.199 45.583 45.100 0.473 0.000 0.838 324 G HN 0.868 nan 8.290 nan 0.000 0.566 325 G N 1.746 110.688 108.800 0.235 0.000 2.529 325 G HA2 -0.293 3.668 3.960 0.002 0.000 0.219 325 G HA3 -0.293 3.668 3.960 0.002 0.000 0.219 325 G C 1.641 176.545 174.900 0.007 0.000 1.177 325 G CA 0.950 46.119 45.100 0.116 0.000 0.773 325 G HN 0.785 nan 8.290 nan 0.000 0.573 326 R N -0.834 119.608 120.500 -0.098 0.000 2.328 326 R HA 0.148 4.489 4.340 0.002 0.000 0.200 326 R C 0.218 176.222 176.300 -0.492 0.000 0.983 326 R CA 0.514 56.380 56.100 -0.390 0.000 1.062 326 R CB -0.248 29.718 30.300 -0.557 0.000 0.956 326 R HN 0.470 nan 8.270 nan 0.000 0.479 327 Y N 0.176 120.502 120.300 0.044 0.000 2.721 327 Y HA 0.175 4.726 4.550 0.002 0.000 0.251 327 Y C 1.233 177.279 175.900 0.244 0.000 1.136 327 Y CA -0.439 57.743 58.100 0.137 0.000 1.142 327 Y CB 1.127 39.590 38.460 0.006 0.000 1.212 327 Y HN 0.175 nan 8.280 nan 0.000 0.565 328 S N -0.996 114.803 115.700 0.164 0.000 2.524 328 S HA -0.056 4.415 4.470 0.002 0.000 0.215 328 S C 1.749 176.270 174.600 -0.132 0.000 0.986 328 S CA 0.164 58.379 58.200 0.024 0.000 0.911 328 S CB -0.422 62.684 63.200 -0.157 0.000 0.805 328 S HN 0.549 nan 8.310 nan 0.000 0.501 329 M N -0.830 118.590 119.600 -0.301 0.000 2.435 329 M HA 0.085 4.567 4.480 0.002 0.000 0.262 329 M C 1.330 177.432 176.300 -0.330 0.000 1.065 329 M CA 1.218 56.258 55.300 -0.433 0.000 1.076 329 M CB -1.088 31.104 32.600 -0.681 0.000 1.403 329 M HN 0.411 nan 8.290 nan 0.000 0.454 330 W N 1.666 123.041 121.300 0.124 0.000 2.576 330 W HA 0.125 4.786 4.660 0.002 0.000 0.270 330 W C 2.093 178.796 176.519 0.307 0.000 1.255 330 W CA 0.397 57.840 57.345 0.164 0.000 1.314 330 W CB -0.640 28.901 29.460 0.134 0.000 1.101 330 W HN 0.378 nan 8.180 nan 0.000 0.595 331 S N 0.910 116.827 115.700 0.362 0.000 2.393 331 S HA 0.481 4.952 4.470 0.002 0.000 0.255 331 S C 1.728 176.367 174.600 0.064 0.000 1.210 331 S CA 0.054 58.393 58.200 0.232 0.000 1.013 331 S CB -0.082 63.157 63.200 0.064 0.000 1.055 331 S HN 0.078 nan 8.310 nan 0.000 0.483 332 A N 0.180 122.953 122.820 -0.078 0.000 2.019 332 A HA 0.024 4.345 4.320 0.002 0.000 0.219 332 A C 2.116 179.560 177.584 -0.234 0.000 1.164 332 A CA 1.169 53.140 52.037 -0.110 0.000 0.644 332 A CB -1.079 17.933 19.000 0.020 0.000 0.805 332 A HN 0.702 nan 8.150 nan 0.000 0.449 333 I N 0.085 120.422 120.570 -0.388 0.000 2.530 333 I HA -0.184 3.987 4.170 0.002 0.000 0.257 333 I C 2.278 178.291 176.117 -0.173 0.000 1.179 333 I CA 1.397 62.505 61.300 -0.321 0.000 1.440 333 I CB -1.585 36.154 38.000 -0.435 0.000 1.087 333 I HN 0.376 nan 8.210 nan 0.000 0.440 334 G N 0.201 108.937 108.800 -0.107 0.000 3.026 334 G HA2 -0.053 3.908 3.960 0.002 0.000 0.208 334 G HA3 -0.053 3.908 3.960 0.002 0.000 0.208 334 G C 1.574 176.330 174.900 -0.241 0.000 1.169 334 G CA -0.159 44.946 45.100 0.007 0.000 0.788 334 G HN 0.253 nan 8.290 nan 0.000 0.533 335 L N 1.941 122.977 121.223 -0.312 0.000 2.012 335 L HA 0.006 4.347 4.340 0.002 0.000 0.210 335 L C 0.218 176.933 176.870 -0.258 0.000 1.073 335 L CA 2.029 56.636 54.840 -0.389 0.000 0.748 335 L CB -0.661 41.086 42.059 -0.521 0.000 0.891 335 L HN 0.082 nan 8.230 nan 0.000 0.431 336 P HA -0.138 nan 4.420 nan 0.000 0.223 336 P C 1.981 179.264 177.300 -0.029 0.000 1.151 336 P CA 1.514 64.558 63.100 -0.093 0.000 0.787 336 P CB 0.001 31.681 31.700 -0.034 0.000 0.788 337 I N -0.863 119.708 120.570 0.001 0.000 2.233 337 I HA -0.152 4.020 4.170 0.002 0.000 0.243 337 I C 2.826 178.982 176.117 0.065 0.000 1.093 337 I CA 1.234 62.583 61.300 0.081 0.000 1.380 337 I CB -0.520 37.606 38.000 0.210 0.000 1.067 337 I HN -0.121 nan 8.210 nan 0.000 0.413 338 M N 0.768 120.310 119.600 -0.096 0.000 2.175 338 M HA -0.177 4.305 4.480 0.002 0.000 0.264 338 M C 2.286 178.525 176.300 -0.102 0.000 1.063 338 M CA 1.867 57.069 55.300 -0.163 0.000 1.119 338 M CB 0.013 32.299 32.600 -0.523 0.000 1.377 338 M HN 0.152 nan 8.290 nan 0.000 0.415 339 I N -0.990 119.496 120.570 -0.141 0.000 2.315 339 I HA -0.260 3.911 4.170 0.002 0.000 0.248 339 I C 2.567 178.628 176.117 -0.094 0.000 1.117 339 I CA 1.090 62.301 61.300 -0.148 0.000 1.404 339 I CB -0.390 37.492 38.000 -0.196 0.000 1.071 339 I HN 0.344 nan 8.210 nan 0.000 0.419 340 S N 1.258 116.925 115.700 -0.055 0.000 2.345 340 S HA -0.093 4.378 4.470 0.002 0.000 0.219 340 S C 1.935 176.539 174.600 0.006 0.000 1.031 340 S CA 1.400 59.585 58.200 -0.024 0.000 0.984 340 S CB -0.137 63.068 63.200 0.009 0.000 0.874 340 S HN 0.522 nan 8.310 nan 0.000 0.451 341 I N -1.845 118.749 120.570 0.039 0.000 3.783 341 I HA 0.471 4.642 4.170 0.002 0.000 0.310 341 I C 0.892 177.051 176.117 0.071 0.000 1.274 341 I CA 0.308 61.650 61.300 0.070 0.000 1.294 341 I CB -0.381 37.670 38.000 0.086 0.000 1.051 341 I HN 0.422 nan 8.210 nan 0.000 0.435 342 G N 1.041 109.877 108.800 0.061 0.000 2.663 342 G HA2 -0.328 3.633 3.960 0.002 0.000 0.686 342 G HA3 -0.328 3.633 3.960 0.002 0.000 0.686 342 G C -0.265 174.723 174.900 0.147 0.000 1.288 342 G CA 0.040 45.189 45.100 0.082 0.000 0.836 342 G HN 0.297 nan 8.290 nan 0.000 0.584 343 Y N 0.700 121.021 120.300 0.035 0.000 2.114 343 Y HA -0.044 4.508 4.550 0.003 0.000 0.284 343 Y C 2.781 178.753 175.900 0.120 0.000 1.143 343 Y CA 2.740 60.883 58.100 0.072 0.000 1.135 343 Y CB -0.025 38.461 38.460 0.044 0.000 0.980 343 Y HN 0.592 nan 8.280 nan 0.000 0.499 344 E N 0.267 120.448 120.200 -0.031 0.000 2.118 344 E HA -0.206 4.146 4.350 0.002 0.000 0.195 344 E C 1.796 178.328 176.600 -0.114 0.000 0.992 344 E CA 1.242 57.563 56.400 -0.132 0.000 0.804 344 E CB -0.455 29.239 29.700 -0.010 0.000 0.741 344 E HN 0.553 nan 8.360 nan 0.000 0.458 345 N N 0.003 118.678 118.700 -0.042 0.000 2.331 345 N HA -0.085 4.657 4.740 0.002 0.000 0.180 345 N C 1.558 177.030 175.510 -0.063 0.000 1.019 345 N CA 0.362 53.364 53.050 -0.079 0.000 0.881 345 N CB -0.320 38.136 38.487 -0.053 0.000 0.972 345 N HN 0.126 nan 8.380 nan 0.000 0.435 346 F N 1.035 120.904 119.950 -0.135 0.000 2.293 346 F HA -0.011 4.517 4.527 0.002 0.000 0.297 346 F C 2.064 177.795 175.800 -0.116 0.000 1.089 346 F CA 0.519 58.462 58.000 -0.095 0.000 1.377 346 F CB 0.033 39.012 39.000 -0.036 0.000 1.051 346 F HN -0.239 nan 8.300 nan 0.000 0.511 347 V N 0.185 120.031 119.914 -0.114 0.000 2.427 347 V HA -0.225 3.896 4.120 0.002 0.000 0.248 347 V C 2.351 178.354 176.094 -0.151 0.000 1.051 347 V CA 1.871 64.058 62.300 -0.188 0.000 1.048 347 V CB -0.475 31.133 31.823 -0.360 0.000 0.666 347 V HN 0.250 nan 8.190 nan 0.000 0.456 348 E N -0.224 119.883 120.200 -0.156 0.000 2.110 348 E HA -0.219 4.133 4.350 0.002 0.000 0.193 348 E C 2.114 178.629 176.600 -0.142 0.000 0.988 348 E CA 1.196 57.512 56.400 -0.139 0.000 0.804 348 E CB -0.332 29.269 29.700 -0.166 0.000 0.745 348 E HN 0.488 nan 8.360 nan 0.000 0.458 349 L N 0.719 121.824 121.223 -0.197 0.000 2.046 349 L HA -0.126 4.216 4.340 0.002 0.000 0.208 349 L C 2.237 179.081 176.870 -0.043 0.000 1.077 349 L CA 1.333 56.072 54.840 -0.169 0.000 0.747 349 L CB -0.366 41.478 42.059 -0.358 0.000 0.896 349 L HN 0.059 nan 8.230 nan 0.000 0.432 350 L N -1.239 119.899 121.223 -0.142 0.000 2.056 350 L HA -0.169 4.173 4.340 0.002 0.000 0.207 350 L C 2.322 179.149 176.870 -0.073 0.000 1.078 350 L CA 1.661 56.455 54.840 -0.076 0.000 0.749 350 L CB -0.971 41.054 42.059 -0.057 0.000 0.901 350 L HN 0.286 nan 8.230 nan 0.000 0.433 351 T N -0.497 114.029 114.554 -0.048 0.000 2.821 351 T HA -0.109 4.242 4.350 0.002 0.000 0.267 351 T C 1.843 176.560 174.700 0.029 0.000 1.046 351 T CA 1.220 63.327 62.100 0.012 0.000 1.139 351 T CB -0.526 68.340 68.868 -0.003 0.000 0.871 351 T HN 0.536 nan 8.240 nan 0.000 0.454 352 G N 1.129 109.924 108.800 -0.009 0.000 2.422 352 G HA2 -0.030 3.931 3.960 0.002 0.000 0.218 352 G HA3 -0.030 3.931 3.960 0.002 0.000 0.218 352 G C 1.791 176.690 174.900 -0.002 0.000 1.146 352 G CA 0.827 45.928 45.100 0.003 0.000 0.769 352 G HN 0.585 nan 8.290 nan 0.000 0.547 353 A N 0.097 122.871 122.820 -0.077 0.000 1.929 353 A HA -0.010 4.312 4.320 0.002 0.000 0.216 353 A C 2.111 179.652 177.584 -0.072 0.000 1.176 353 A CA 1.930 53.837 52.037 -0.217 0.000 0.628 353 A CB -0.652 17.884 19.000 -0.772 0.000 0.816 353 A HN 0.451 nan 8.150 nan 0.000 0.444 354 H N -0.116 118.878 119.070 -0.126 0.000 2.353 354 H HA -0.060 4.498 4.556 0.002 0.000 0.300 354 H C 1.893 177.247 175.328 0.043 0.000 1.090 354 H CA 1.848 57.871 56.048 -0.042 0.000 1.327 354 H CB -0.295 29.441 29.762 -0.043 0.000 1.383 354 H HN 0.122 nan 8.280 nan 0.000 0.508 355 V N 0.577 120.499 119.914 0.013 0.000 2.332 355 V HA -0.226 3.895 4.120 0.002 0.000 0.248 355 V C 2.363 178.500 176.094 0.072 0.000 1.055 355 V CA 1.560 63.859 62.300 -0.001 0.000 1.038 355 V CB -0.418 31.425 31.823 0.033 0.000 0.651 355 V HN 0.436 nan 8.190 nan 0.000 0.450 356 I N -0.067 120.573 120.570 0.116 0.000 2.617 356 I HA -0.099 4.073 4.170 0.002 0.000 0.256 356 I C 2.131 178.458 176.117 0.350 0.000 1.167 356 I CA 1.181 62.623 61.300 0.236 0.000 1.469 356 I CB -1.110 37.001 38.000 0.184 0.000 1.098 356 I HN 0.341 nan 8.210 nan 0.000 0.436 357 D N 0.896 121.478 120.400 0.303 0.000 2.117 357 D HA -0.151 4.491 4.640 0.002 0.000 0.198 357 D C 2.072 178.558 176.300 0.310 0.000 0.982 357 D CA 0.991 55.274 54.000 0.472 0.000 0.828 357 D CB 0.022 41.052 40.800 0.385 0.000 0.967 357 D HN 0.233 nan 8.370 nan 0.000 0.464 358 E N 0.036 120.287 120.200 0.086 0.000 2.106 358 E HA -0.159 4.193 4.350 0.002 0.000 0.192 358 E C 2.010 178.612 176.600 0.004 0.000 0.984 358 E CA 0.732 57.119 56.400 -0.022 0.000 0.806 358 E CB -0.457 29.156 29.700 -0.145 0.000 0.750 358 E HN 0.513 nan 8.360 nan 0.000 0.458 359 H N 0.140 119.222 119.070 0.020 0.000 2.321 359 H HA -0.139 4.419 4.556 0.003 0.000 0.300 359 H C 1.893 177.250 175.328 0.049 0.000 1.087 359 H CA 1.777 57.846 56.048 0.035 0.000 1.319 359 H CB -0.559 29.247 29.762 0.075 0.000 1.379 359 H HN 0.126 nan 8.280 nan 0.000 0.501 360 F N 1.016 120.755 119.950 -0.352 0.000 2.171 360 F HA -0.054 4.474 4.527 0.003 0.000 0.300 360 F C 2.421 177.951 175.800 -0.450 0.000 1.090 360 F CA 1.585 59.331 58.000 -0.423 0.000 1.293 360 F CB -0.913 37.926 39.000 -0.267 0.000 1.013 360 F HN 0.315 nan 8.300 nan 0.000 0.486 361 A N -0.315 122.168 122.820 -0.560 0.000 2.021 361 A HA -0.023 4.299 4.320 0.002 0.000 0.216 361 A C 1.720 179.010 177.584 -0.491 0.000 1.163 361 A CA 1.385 52.973 52.037 -0.749 0.000 0.676 361 A CB -0.414 18.082 19.000 -0.840 0.000 0.818 361 A HN 0.480 nan 8.150 nan 0.000 0.453 362 N N -0.404 118.093 118.700 -0.338 0.000 2.273 362 N HA 0.235 4.977 4.740 0.002 0.000 0.192 362 N C 0.460 175.850 175.510 -0.200 0.000 1.132 362 N CA 0.671 53.581 53.050 -0.233 0.000 0.887 362 N CB -0.008 38.390 38.487 -0.148 0.000 1.048 362 N HN 0.350 nan 8.380 nan 0.000 0.490 363 A N 2.990 125.666 122.820 -0.241 0.000 2.401 363 A HA 0.400 4.721 4.320 0.002 0.000 0.259 363 A C -2.084 175.390 177.584 -0.183 0.000 1.103 363 A CA -1.021 50.911 52.037 -0.175 0.000 0.789 363 A CB -0.074 18.817 19.000 -0.181 0.000 1.035 363 A HN -0.029 nan 8.150 nan 0.000 0.491 364 P HA 0.073 nan 4.420 nan 0.000 0.267 364 P C -2.177 175.054 177.300 -0.115 0.000 1.200 364 P CA -0.945 62.089 63.100 -0.110 0.000 0.772 364 P CB 0.068 31.724 31.700 -0.073 0.000 0.855 365 P HA -0.222 nan 4.420 nan 0.000 0.218 365 P C 1.051 178.287 177.300 -0.106 0.000 1.152 365 P CA 1.794 64.821 63.100 -0.121 0.000 0.857 365 P CB -0.047 31.585 31.700 -0.113 0.000 0.787 366 E N -1.214 118.932 120.200 -0.090 0.000 2.274 366 E HA -0.107 4.244 4.350 0.002 0.000 0.194 366 E C 1.304 177.875 176.600 -0.048 0.000 0.996 366 E CA 0.893 57.243 56.400 -0.084 0.000 0.840 366 E CB -0.505 29.149 29.700 -0.076 0.000 0.772 366 E HN 0.310 nan 8.360 nan 0.000 0.491 367 Q N 0.061 119.847 119.800 -0.023 0.000 2.135 367 Q HA 0.168 4.509 4.340 0.002 0.000 0.231 367 Q C -0.452 175.615 176.000 0.111 0.000 0.817 367 Q CA -0.102 55.727 55.803 0.043 0.000 1.073 367 Q CB 0.429 29.198 28.738 0.052 0.000 1.176 367 Q HN 0.099 nan 8.270 nan 0.000 0.478 368 N N 1.155 119.869 118.700 0.024 0.000 2.500 368 N HA 0.087 4.828 4.740 0.002 0.000 0.236 368 N C 1.084 176.666 175.510 0.120 0.000 1.022 368 N CA 0.061 53.112 53.050 0.001 0.000 0.935 368 N CB 1.308 39.721 38.487 -0.123 0.000 1.147 368 N HN -0.154 nan 8.380 nan 0.000 0.512 369 V N 6.080 126.237 119.914 0.407 0.000 2.252 369 V HA -0.177 3.945 4.120 0.002 0.000 0.249 369 V C -0.836 175.315 176.094 0.094 0.000 1.056 369 V CA 1.903 64.333 62.300 0.216 0.000 1.022 369 V CB -1.038 30.892 31.823 0.178 0.000 0.641 369 V HN 0.596 nan 8.190 nan 0.000 0.445 370 P HA -0.089 nan 4.420 nan 0.000 0.219 370 P C 1.819 179.149 177.300 0.049 0.000 1.150 370 P CA 0.911 64.019 63.100 0.015 0.000 0.814 370 P CB -0.012 31.601 31.700 -0.145 0.000 0.787 371 L N -1.022 120.296 121.223 0.159 0.000 2.056 371 L HA -0.091 4.250 4.340 0.002 0.000 0.207 371 L C 2.098 178.941 176.870 -0.046 0.000 1.078 371 L CA 1.740 56.644 54.840 0.105 0.000 0.749 371 L CB -1.165 40.935 42.059 0.069 0.000 0.901 371 L HN -0.147 nan 8.230 nan 0.000 0.433 372 L N -1.344 119.797 121.223 -0.136 0.000 2.093 372 L HA -0.185 4.156 4.340 0.002 0.000 0.208 372 L C 2.420 179.122 176.870 -0.279 0.000 1.085 372 L CA 0.633 55.270 54.840 -0.338 0.000 0.755 372 L CB -0.594 41.088 42.059 -0.629 0.000 0.904 372 L HN 0.316 nan 8.230 nan 0.000 0.435 373 L N 0.051 121.178 121.223 -0.160 0.000 2.083 373 L HA -0.147 4.195 4.340 0.002 0.000 0.209 373 L C 2.614 179.485 176.870 0.001 0.000 1.083 373 L CA 2.019 56.824 54.840 -0.058 0.000 0.752 373 L CB -0.807 41.207 42.059 -0.075 0.000 0.899 373 L HN 0.166 nan 8.230 nan 0.000 0.433 374 A N -1.010 121.796 122.820 -0.023 0.000 1.898 374 A HA -0.125 4.196 4.320 0.002 0.000 0.216 374 A C 2.240 179.829 177.584 0.008 0.000 1.181 374 A CA 1.665 53.691 52.037 -0.018 0.000 0.620 374 A CB -0.708 18.270 19.000 -0.037 0.000 0.819 374 A HN 0.449 nan 8.150 nan 0.000 0.442 375 L N -0.615 120.607 121.223 -0.003 0.000 2.156 375 L HA -0.105 4.237 4.340 0.002 0.000 0.208 375 L C 2.428 179.376 176.870 0.130 0.000 1.095 375 L CA 0.575 55.436 54.840 0.035 0.000 0.770 375 L CB -0.376 41.658 42.059 -0.042 0.000 0.914 375 L HN 0.228 nan 8.230 nan 0.000 0.439 376 V N 0.126 120.117 119.914 0.129 0.000 2.358 376 V HA -0.179 3.943 4.120 0.002 0.000 0.246 376 V C 2.610 178.977 176.094 0.454 0.000 1.047 376 V CA 1.990 64.466 62.300 0.295 0.000 1.035 376 V CB -1.094 30.913 31.823 0.308 0.000 0.658 376 V HN 0.550 nan 8.190 nan 0.000 0.452 377 G N -0.314 108.695 108.800 0.348 0.000 2.418 377 G HA2 -0.203 3.759 3.960 0.002 0.000 0.217 377 G HA3 -0.203 3.759 3.960 0.002 0.000 0.217 377 G C 1.683 176.835 174.900 0.420 0.000 1.158 377 G CA 1.207 46.530 45.100 0.373 0.000 0.771 377 G HN 0.372 nan 8.290 nan 0.000 0.545 378 V N 0.088 120.213 119.914 0.353 0.000 2.407 378 V HA -0.151 3.971 4.120 0.002 0.000 0.248 378 V C 2.259 178.690 176.094 0.563 0.000 1.055 378 V CA 1.678 64.249 62.300 0.451 0.000 1.049 378 V CB -0.562 31.454 31.823 0.321 0.000 0.662 378 V HN 0.668 nan 8.190 nan 0.000 0.455 379 W N -0.315 121.144 121.300 0.265 0.000 2.363 379 W HA -0.242 4.419 4.660 0.002 0.000 0.296 379 W C 2.303 178.965 176.519 0.237 0.000 1.212 379 W CA 1.633 59.089 57.345 0.185 0.000 1.260 379 W CB -0.246 29.157 29.460 -0.095 0.000 1.131 379 W HN 0.322 nan 8.180 nan 0.000 0.530 380 Y N 0.267 120.807 120.300 0.400 0.000 2.314 380 Y HA -0.080 4.471 4.550 0.003 0.000 0.294 380 Y C 2.470 178.502 175.900 0.220 0.000 1.119 380 Y CA 1.492 59.745 58.100 0.255 0.000 1.179 380 Y CB -0.942 37.650 38.460 0.221 0.000 1.025 380 Y HN -0.164 nan 8.280 nan 0.000 0.541 381 I N -0.047 120.758 120.570 0.392 0.000 2.162 381 I HA -0.295 3.877 4.170 0.002 0.000 0.238 381 I C 1.379 177.562 176.117 0.111 0.000 1.076 381 I CA 1.799 63.262 61.300 0.272 0.000 1.353 381 I CB -0.390 37.831 38.000 0.368 0.000 1.063 381 I HN 0.183 nan 8.210 nan 0.000 0.408 382 N N -0.291 118.468 118.700 0.098 0.000 2.416 382 N HA -0.008 4.733 4.740 0.002 0.000 0.177 382 N C 1.305 176.342 175.510 -0.788 0.000 1.036 382 N CA 0.932 53.840 53.050 -0.237 0.000 0.901 382 N CB 0.122 38.560 38.487 -0.082 0.000 0.976 382 N HN 0.206 nan 8.380 nan 0.000 0.444 383 F N -1.605 118.079 119.950 -0.443 0.000 2.592 383 F HA 0.302 4.830 4.527 0.002 0.000 0.280 383 F C 1.112 176.122 175.800 -1.317 0.000 1.083 383 F CA -0.080 57.304 58.000 -1.025 0.000 1.365 383 F CB -0.003 38.184 39.000 -1.355 0.000 1.100 383 F HN -0.099 nan 8.300 nan 0.000 0.633 384 F N 0.419 120.023 119.950 -0.577 0.000 2.569 384 F HA 0.276 4.804 4.527 0.003 0.000 0.295 384 F C 1.932 177.668 175.800 -0.106 0.000 1.115 384 F CA 0.976 58.834 58.000 -0.237 0.000 1.450 384 F CB -0.291 38.732 39.000 0.038 0.000 1.107 384 F HN 0.080 nan 8.300 nan 0.000 0.563 385 G N 0.640 109.459 108.800 0.031 0.000 2.147 385 G HA2 -0.168 3.793 3.960 0.002 0.000 0.244 385 G HA3 -0.168 3.793 3.960 0.002 0.000 0.244 385 G C 0.186 175.145 174.900 0.097 0.000 1.005 385 G CA -0.018 45.095 45.100 0.022 0.000 0.713 385 G HN 0.629 nan 8.290 nan 0.000 0.515 386 A N 0.242 123.169 122.820 0.177 0.000 2.376 386 A HA 0.657 4.978 4.320 0.002 0.000 0.298 386 A C 1.487 179.162 177.584 0.153 0.000 1.271 386 A CA 0.449 52.590 52.037 0.172 0.000 0.926 386 A CB 0.537 19.664 19.000 0.213 0.000 1.141 386 A HN 1.678 nan 8.150 nan 0.000 0.539 387 V N 1.359 121.334 119.914 0.102 0.000 3.649 387 V HA 0.184 4.305 4.120 0.002 0.000 0.275 387 V C 0.677 176.836 176.094 0.109 0.000 1.281 387 V CA 1.024 63.373 62.300 0.081 0.000 1.143 387 V CB -1.372 30.467 31.823 0.027 0.000 0.892 387 V HN 0.863 nan 8.190 nan 0.000 0.441 388 T N -1.357 113.286 114.554 0.149 0.000 2.924 388 T HA 0.688 5.039 4.350 0.002 0.000 0.291 388 T C -0.937 173.939 174.700 0.292 0.000 1.045 388 T CA -0.460 61.771 62.100 0.218 0.000 1.015 388 T CB 2.252 71.244 68.868 0.207 0.000 1.103 388 T HN 0.586 nan 8.240 nan 0.000 0.496 389 H N 0.080 119.264 119.070 0.190 0.000 3.017 389 H HA 0.603 5.160 4.556 0.003 0.000 0.340 389 H C -0.976 174.260 175.328 -0.152 0.000 1.014 389 H CA -0.338 55.746 56.048 0.060 0.000 1.341 389 H CB 1.155 30.971 29.762 0.091 0.000 1.739 389 H HN 1.096 nan 8.280 nan 0.000 0.506 390 A N 5.840 128.257 122.820 -0.673 0.000 2.289 390 A HA 0.483 4.804 4.320 0.002 0.000 0.298 390 A C -0.648 176.563 177.584 -0.623 0.000 1.208 390 A CA -0.642 50.817 52.037 -0.963 0.000 0.845 390 A CB 0.253 18.604 19.000 -1.081 0.000 1.125 390 A HN 0.598 nan 8.150 nan 0.000 0.517 391 I N 4.200 124.510 120.570 -0.434 0.000 2.330 391 I HA 0.218 4.390 4.170 0.002 0.000 0.286 391 I C -0.518 175.485 176.117 -0.190 0.000 1.025 391 I CA -0.073 61.100 61.300 -0.211 0.000 1.197 391 I CB 0.619 38.527 38.000 -0.153 0.000 1.358 391 I HN 0.511 nan 8.210 nan 0.000 0.467 392 L N 8.711 129.822 121.223 -0.188 0.000 2.387 392 L HA 0.363 4.705 4.340 0.002 0.000 0.259 392 L C -2.351 174.580 176.870 0.100 0.000 1.050 392 L CA -1.540 53.229 54.840 -0.119 0.000 0.922 392 L CB 1.161 42.971 42.059 -0.415 0.000 1.280 392 L HN 0.279 nan 8.230 nan 0.000 0.449 393 P HA 0.076 nan 4.420 nan 0.000 0.287 393 P C -0.917 176.521 177.300 0.229 0.000 1.307 393 P CA -0.255 62.981 63.100 0.228 0.000 0.777 393 P CB 0.610 32.408 31.700 0.164 0.000 0.883 394 Y N 2.823 123.225 120.300 0.169 0.000 2.735 394 Y HA 0.274 4.825 4.550 0.001 0.000 0.354 394 Y C 0.657 176.683 175.900 0.209 0.000 1.288 394 Y CA 0.529 58.681 58.100 0.087 0.000 1.836 394 Y CB -0.170 38.126 38.460 -0.274 0.000 1.920 394 Y HN 0.336 nan 8.280 nan 0.000 0.438 395 D N 0.755 121.406 120.400 0.420 0.000 2.614 395 D HA 0.005 4.647 4.640 0.002 0.000 0.203 395 D C 0.428 176.858 176.300 0.217 0.000 1.312 395 D CA -0.216 54.002 54.000 0.364 0.000 0.889 395 D CB 1.428 42.400 40.800 0.287 0.000 1.615 395 D HN 0.239 nan 8.370 nan 0.000 0.567 396 Q N 2.634 122.451 119.800 0.028 0.000 2.170 396 Q HA -0.141 4.201 4.340 0.002 0.000 0.203 396 Q C 0.923 176.974 176.000 0.084 0.000 0.976 396 Q CA 1.800 57.553 55.803 -0.084 0.000 0.858 396 Q CB -0.186 28.339 28.738 -0.354 0.000 0.907 396 Q HN 0.600 nan 8.270 nan 0.000 0.433 397 Y N -0.319 120.079 120.300 0.163 0.000 2.333 397 Y HA -0.054 4.497 4.550 0.002 0.000 0.290 397 Y C 1.373 177.429 175.900 0.261 0.000 1.144 397 Y CA 0.695 58.927 58.100 0.220 0.000 1.228 397 Y CB -0.105 38.433 38.460 0.130 0.000 0.985 397 Y HN 0.086 nan 8.280 nan 0.000 0.542 398 L N 0.812 122.245 121.223 0.349 0.000 2.672 398 L HA -0.054 4.287 4.340 0.002 0.000 0.236 398 L C 1.651 178.623 176.870 0.170 0.000 1.186 398 L CA -0.278 54.680 54.840 0.197 0.000 0.977 398 L CB -0.579 41.581 42.059 0.168 0.000 1.203 398 L HN 0.508 nan 8.230 nan 0.000 0.448 399 W N 0.125 121.446 121.300 0.036 0.000 2.421 399 W HA -0.119 4.543 4.660 0.004 0.000 0.270 399 W C 1.144 177.667 176.519 0.006 0.000 1.233 399 W CA 0.221 57.574 57.345 0.013 0.000 1.226 399 W CB -0.704 28.755 29.460 -0.002 0.000 1.121 399 W HN 0.106 nan 8.180 nan 0.000 0.579 400 R N 0.900 121.041 120.500 -0.599 0.000 2.427 400 R HA 0.103 4.445 4.340 0.002 0.000 0.262 400 R C 1.802 177.936 176.300 -0.277 0.000 0.943 400 R CA -0.103 55.637 56.100 -0.601 0.000 1.081 400 R CB -0.823 28.960 30.300 -0.861 0.000 1.166 400 R HN 0.252 nan 8.270 nan 0.000 0.534 401 L N 1.735 122.863 121.223 -0.159 0.000 2.072 401 L HA 0.060 4.401 4.340 0.002 0.000 0.205 401 L C -1.005 175.827 176.870 -0.064 0.000 1.079 401 L CA 1.795 56.584 54.840 -0.085 0.000 0.752 401 L CB -0.801 41.232 42.059 -0.042 0.000 0.906 401 L HN 0.003 nan 8.230 nan 0.000 0.436 402 P HA -0.126 nan 4.420 nan 0.000 0.217 402 P C 1.501 178.752 177.300 -0.082 0.000 1.150 402 P CA 1.853 64.905 63.100 -0.081 0.000 0.832 402 P CB -0.135 31.535 31.700 -0.049 0.000 0.787 403 A N -1.523 121.245 122.820 -0.086 0.000 1.933 403 A HA -0.226 4.096 4.320 0.002 0.000 0.218 403 A C 2.261 179.778 177.584 -0.111 0.000 1.175 403 A CA 1.401 53.378 52.037 -0.100 0.000 0.628 403 A CB -1.847 17.074 19.000 -0.132 0.000 0.814 403 A HN 0.173 nan 8.150 nan 0.000 0.444 404 Y N 0.427 120.602 120.300 -0.209 0.000 2.163 404 Y HA -0.067 4.485 4.550 0.003 0.000 0.288 404 Y C 1.884 177.656 175.900 -0.213 0.000 1.136 404 Y CA 1.731 59.700 58.100 -0.219 0.000 1.147 404 Y CB -0.179 38.140 38.460 -0.235 0.000 0.987 404 Y HN 0.189 nan 8.280 nan 0.000 0.509 405 L N 0.112 121.265 121.223 -0.118 0.000 2.362 405 L HA -0.190 4.151 4.340 0.002 0.000 0.219 405 L C 2.409 179.145 176.870 -0.222 0.000 1.134 405 L CA 1.045 55.753 54.840 -0.220 0.000 0.807 405 L CB -0.500 41.374 42.059 -0.308 0.000 0.927 405 L HN 0.364 nan 8.230 nan 0.000 0.447 406 Q N -0.267 119.422 119.800 -0.186 0.000 2.083 406 Q HA -0.243 4.098 4.340 0.002 0.000 0.198 406 Q C 2.232 178.121 176.000 -0.186 0.000 0.969 406 Q CA 1.453 57.173 55.803 -0.139 0.000 0.838 406 Q CB 0.107 28.784 28.738 -0.101 0.000 0.900 406 Q HN 0.503 nan 8.270 nan 0.000 0.436 407 Q N 0.038 119.669 119.800 -0.282 0.000 2.049 407 Q HA -0.165 4.177 4.340 0.002 0.000 0.198 407 Q C 2.159 177.938 176.000 -0.367 0.000 0.971 407 Q CA 0.894 56.506 55.803 -0.319 0.000 0.833 407 Q CB -0.039 28.461 28.738 -0.397 0.000 0.896 407 Q HN 0.306 nan 8.270 nan 0.000 0.434 408 L N 1.407 122.328 121.223 -0.502 0.000 2.013 408 L HA -0.223 4.119 4.340 0.002 0.000 0.212 408 L C 1.926 178.642 176.870 -0.257 0.000 1.073 408 L CA 2.325 56.875 54.840 -0.483 0.000 0.753 408 L CB -0.713 41.069 42.059 -0.462 0.000 0.890 408 L HN 0.302 nan 8.230 nan 0.000 0.432 409 D N -1.104 119.196 120.400 -0.167 0.000 2.146 409 D HA -0.125 4.517 4.640 0.002 0.000 0.209 409 D C 2.140 178.417 176.300 -0.039 0.000 0.973 409 D CA 1.596 55.561 54.000 -0.059 0.000 0.860 409 D CB 0.037 40.817 40.800 -0.033 0.000 1.015 409 D HN 0.396 nan 8.370 nan 0.000 0.465 410 M N 0.306 119.868 119.600 -0.063 0.000 2.117 410 M HA -0.090 4.392 4.480 0.002 0.000 0.262 410 M C 2.190 178.452 176.300 -0.064 0.000 1.065 410 M CA 1.193 56.463 55.300 -0.049 0.000 1.114 410 M CB -0.248 32.320 32.600 -0.053 0.000 1.361 410 M HN -0.001 nan 8.290 nan 0.000 0.408 411 E N -0.109 120.032 120.200 -0.099 0.000 2.285 411 E HA -0.080 4.271 4.350 0.002 0.000 0.194 411 E C 1.710 178.269 176.600 -0.069 0.000 0.997 411 E CA 0.794 57.138 56.400 -0.093 0.000 0.845 411 E CB 0.315 29.942 29.700 -0.123 0.000 0.782 411 E HN 0.380 nan 8.360 nan 0.000 0.491 412 S N 0.691 116.350 115.700 -0.068 0.000 2.371 412 S HA 0.021 4.492 4.470 0.002 0.000 0.219 412 S C 1.309 175.910 174.600 0.000 0.000 1.040 412 S CA 0.506 58.678 58.200 -0.046 0.000 0.958 412 S CB 0.050 63.220 63.200 -0.050 0.000 0.860 412 S HN 0.253 nan 8.310 nan 0.000 0.487 413 N N 1.174 119.904 118.700 0.050 0.000 2.270 413 N HA 0.160 4.901 4.740 0.002 0.000 0.198 413 N C 0.544 176.094 175.510 0.068 0.000 1.117 413 N CA 0.050 53.188 53.050 0.146 0.000 0.845 413 N CB 0.280 38.976 38.487 0.349 0.000 0.980 413 N HN 0.330 nan 8.380 nan 0.000 0.486 414 G N 0.949 109.746 108.800 -0.004 0.000 3.458 414 G HA2 0.101 4.063 3.960 0.002 0.000 0.256 414 G HA3 0.101 4.063 3.960 0.002 0.000 0.256 414 G C 0.126 174.963 174.900 -0.105 0.000 0.938 414 G CA -0.208 44.855 45.100 -0.063 0.000 1.890 414 G HN -0.106 nan 8.290 nan 0.000 0.639 415 K N 0.752 121.106 120.400 -0.076 0.000 2.328 415 K HA 0.331 4.653 4.320 0.002 0.000 0.246 415 K C -0.471 176.108 176.600 -0.034 0.000 0.955 415 K CA -1.026 55.209 56.287 -0.085 0.000 0.817 415 K CB 1.860 34.381 32.500 0.037 0.000 1.208 415 K HN 0.302 nan 8.250 nan 0.000 0.432 416 Y N -1.812 118.488 120.300 -0.001 0.000 2.588 416 Y HA 0.294 4.845 4.550 0.003 0.000 0.247 416 Y C 0.170 176.062 175.900 -0.012 0.000 1.157 416 Y CA -1.483 56.598 58.100 -0.032 0.000 1.215 416 Y CB -0.588 37.846 38.460 -0.044 0.000 1.245 416 Y HN 0.105 nan 8.280 nan 0.000 0.534 417 V N -0.581 119.509 119.914 0.293 0.000 2.656 417 V HA 0.787 4.908 4.120 0.002 0.000 0.307 417 V C 0.120 176.302 176.094 0.147 0.000 1.051 417 V CA -0.532 61.888 62.300 0.200 0.000 0.893 417 V CB 1.208 33.159 31.823 0.214 0.000 0.999 417 V HN 0.342 nan 8.190 nan 0.000 0.426 418 T N 1.501 116.122 114.554 0.112 0.000 2.899 418 T HA 0.370 4.721 4.350 0.002 0.000 0.295 418 T C 1.040 175.815 174.700 0.125 0.000 1.033 418 T CA -0.381 61.785 62.100 0.111 0.000 1.084 418 T CB 0.923 69.836 68.868 0.075 0.000 0.979 418 T HN 0.759 nan 8.240 nan 0.000 0.532 419 R N 0.829 121.419 120.500 0.149 0.000 2.211 419 R HA -0.108 4.233 4.340 0.002 0.000 0.240 419 R C 2.625 179.001 176.300 0.126 0.000 1.144 419 R CA 1.490 57.690 56.100 0.167 0.000 0.992 419 R CB -0.465 29.958 30.300 0.206 0.000 0.869 419 R HN 0.889 nan 8.270 nan 0.000 0.462 420 S N -1.364 114.396 115.700 0.101 0.000 2.489 420 S HA 0.055 4.527 4.470 0.002 0.000 0.228 420 S C 1.528 176.163 174.600 0.057 0.000 0.995 420 S CA 0.747 58.991 58.200 0.073 0.000 0.934 420 S CB 0.593 63.827 63.200 0.057 0.000 0.771 420 S HN 0.493 nan 8.310 nan 0.000 0.522 421 G N 0.873 109.711 108.800 0.063 0.000 2.218 421 G HA2 -0.180 3.781 3.960 0.002 0.000 0.216 421 G HA3 -0.180 3.781 3.960 0.002 0.000 0.216 421 G C 0.027 174.948 174.900 0.035 0.000 0.994 421 G CA -0.047 45.082 45.100 0.047 0.000 0.637 421 G HN 0.529 nan 8.290 nan 0.000 0.505 422 K N 1.668 122.086 120.400 0.030 0.000 2.126 422 K HA 0.504 4.825 4.320 0.002 0.000 0.257 422 K C 0.710 177.318 176.600 0.015 0.000 1.007 422 K CA 0.295 56.589 56.287 0.010 0.000 0.928 422 K CB 0.764 33.264 32.500 0.000 0.000 1.013 422 K HN 0.467 nan 8.250 nan 0.000 0.473 423 T N -2.154 112.392 114.554 -0.014 0.000 2.884 423 T HA 0.227 4.578 4.350 0.002 0.000 0.298 423 T C 0.735 175.417 174.700 -0.030 0.000 0.998 423 T CA -1.043 61.040 62.100 -0.028 0.000 1.124 423 T CB 0.592 69.402 68.868 -0.096 0.000 0.931 423 T HN 0.376 nan 8.240 nan 0.000 0.531 424 V N 1.541 121.447 119.914 -0.014 0.000 2.843 424 V HA 0.307 4.429 4.120 0.002 0.000 0.305 424 V C 0.712 176.759 176.094 -0.078 0.000 1.065 424 V CA -0.170 62.104 62.300 -0.043 0.000 1.116 424 V CB 0.800 32.594 31.823 -0.048 0.000 0.968 424 V HN 0.989 nan 8.190 nan 0.000 0.487 425 S N 1.627 117.266 115.700 -0.102 0.000 2.539 425 S HA 0.211 4.682 4.470 0.002 0.000 0.221 425 S C 0.672 175.207 174.600 -0.108 0.000 0.987 425 S CA 0.317 58.457 58.200 -0.101 0.000 0.929 425 S CB -0.073 63.065 63.200 -0.103 0.000 0.832 425 S HN 1.194 nan 8.310 nan 0.000 0.492 426 T N -0.654 113.816 114.554 -0.140 0.000 2.907 426 T HA 0.706 5.058 4.350 0.002 0.000 0.290 426 T C -0.330 174.228 174.700 -0.236 0.000 1.066 426 T CA -0.888 61.130 62.100 -0.138 0.000 1.012 426 T CB 0.787 69.591 68.868 -0.107 0.000 1.184 426 T HN 0.007 nan 8.240 nan 0.000 0.522 427 L N 2.164 123.231 121.223 -0.259 0.000 2.417 427 L HA 0.425 4.766 4.340 0.002 0.000 0.268 427 L C 1.520 177.907 176.870 -0.804 0.000 1.158 427 L CA -0.500 54.128 54.840 -0.353 0.000 0.819 427 L CB 1.033 42.957 42.059 -0.225 0.000 1.112 427 L HN 1.112 nan 8.230 nan 0.000 0.458 428 T N -1.022 113.030 114.554 -0.836 0.000 2.624 428 T HA 0.353 4.705 4.350 0.002 0.000 0.223 428 T C 0.646 174.674 174.700 -1.119 0.000 0.992 428 T CA -0.101 61.105 62.100 -1.490 0.000 1.111 428 T CB -0.216 68.229 68.868 -0.705 0.000 2.611 428 T HN 0.599 nan 8.240 nan 0.000 0.489 429 G N 3.467 111.980 108.800 -0.477 0.000 2.265 429 G HA2 0.448 4.409 3.960 0.002 0.000 0.240 429 G HA3 0.448 4.409 3.960 0.002 0.000 0.240 429 G C -2.355 172.531 174.900 -0.024 0.000 1.270 429 G CA -0.631 44.456 45.100 -0.022 0.000 0.901 429 G HN 0.588 nan 8.290 nan 0.000 0.507 430 P HA 0.330 nan 4.420 nan 0.000 0.277 430 P C -0.253 177.094 177.300 0.079 0.000 1.271 430 P CA -0.826 62.328 63.100 0.090 0.000 0.795 430 P CB 0.980 32.784 31.700 0.173 0.000 1.101 431 I N 0.722 121.348 120.570 0.092 0.000 2.352 431 I HA 0.132 4.303 4.170 0.002 0.000 0.290 431 I C 0.401 176.625 176.117 0.177 0.000 1.036 431 I CA 0.025 61.377 61.300 0.087 0.000 1.336 431 I CB -0.101 37.925 38.000 0.043 0.000 1.407 431 I HN 0.075 nan 8.210 nan 0.000 0.497 432 I N 7.731 128.383 120.570 0.137 0.000 2.385 432 I HA 0.432 4.604 4.170 0.002 0.000 0.294 432 I C -0.149 176.081 176.117 0.189 0.000 0.988 432 I CA -0.391 60.997 61.300 0.147 0.000 1.265 432 I CB 0.915 38.941 38.000 0.044 0.000 1.388 432 I HN 0.496 nan 8.210 nan 0.000 0.480 433 F N 2.680 122.580 119.950 -0.083 0.000 2.789 433 F HA 0.932 5.460 4.527 0.003 0.000 0.319 433 F C -0.292 175.415 175.800 -0.156 0.000 1.168 433 F CA -0.881 57.030 58.000 -0.149 0.000 0.934 433 F CB 1.546 40.408 39.000 -0.231 0.000 1.375 433 F HN 0.712 nan 8.300 nan 0.000 0.480 434 G N 0.728 109.388 108.800 -0.234 0.000 2.326 434 G HA2 0.438 4.400 3.960 0.002 0.000 0.413 434 G HA3 0.438 4.400 3.960 0.002 0.000 0.413 434 G C -2.308 172.678 174.900 0.143 0.000 1.444 434 G CA -0.922 44.059 45.100 -0.199 0.000 1.002 434 G HN 0.789 nan 8.290 nan 0.000 0.649 435 E N -0.879 119.539 120.200 0.364 0.000 2.408 435 E HA 0.717 5.068 4.350 0.002 0.000 0.275 435 E C 0.401 177.106 176.600 0.176 0.000 0.935 435 E CA -0.191 56.388 56.400 0.298 0.000 0.775 435 E CB 2.086 32.023 29.700 0.396 0.000 1.277 435 E HN 1.356 nan 8.360 nan 0.000 0.455 436 A N 0.900 123.800 122.820 0.133 0.000 2.511 436 A HA 0.466 4.788 4.320 0.002 0.000 0.242 436 A C 0.693 178.210 177.584 -0.112 0.000 1.069 436 A CA 0.759 52.828 52.037 0.054 0.000 0.763 436 A CB -0.083 18.992 19.000 0.125 0.000 1.001 436 A HN 0.477 nan 8.150 nan 0.000 0.498 437 G N 0.373 108.945 108.800 -0.380 0.000 2.507 437 G HA2 0.399 4.361 3.960 0.002 0.000 0.271 437 G HA3 0.399 4.361 3.960 0.002 0.000 0.271 437 G C 0.952 175.649 174.900 -0.340 0.000 1.189 437 G CA 0.371 44.941 45.100 -0.883 0.000 0.859 437 G HN 1.199 nan 8.290 nan 0.000 0.542 438 T N -1.286 113.235 114.554 -0.056 0.000 3.129 438 T HA -0.027 4.324 4.350 0.002 0.000 0.251 438 T C 1.679 176.291 174.700 -0.147 0.000 1.117 438 T CA 0.429 62.462 62.100 -0.112 0.000 1.034 438 T CB -0.191 68.816 68.868 0.233 0.000 0.968 438 T HN 0.416 nan 8.240 nan 0.000 0.526 439 N N 2.124 120.737 118.700 -0.145 0.000 2.060 439 N HA -0.065 4.676 4.740 0.002 0.000 0.195 439 N C 2.132 177.503 175.510 -0.231 0.000 1.028 439 N CA 1.815 54.792 53.050 -0.122 0.000 0.861 439 N CB -0.788 37.642 38.487 -0.095 0.000 1.029 439 N HN 0.587 nan 8.380 nan 0.000 0.428 440 G N 0.167 108.712 108.800 -0.425 0.000 2.462 440 G HA2 -0.283 3.679 3.960 0.002 0.000 0.220 440 G HA3 -0.283 3.679 3.960 0.002 0.000 0.220 440 G C 1.296 175.525 174.900 -1.118 0.000 1.121 440 G CA 0.547 45.108 45.100 -0.900 0.000 0.758 440 G HN 0.381 nan 8.290 nan 0.000 0.559 441 Q N -0.518 118.567 119.800 -1.192 0.000 2.181 441 Q HA -0.095 4.246 4.340 0.002 0.000 0.205 441 Q C 1.666 177.296 176.000 -0.617 0.000 0.980 441 Q CA 1.088 56.242 55.803 -1.080 0.000 0.862 441 Q CB -0.089 28.212 28.738 -0.728 0.000 0.905 441 Q HN 0.632 nan 8.270 nan 0.000 0.429 442 H N -2.136 116.746 119.070 -0.313 0.000 2.549 442 H HA 0.348 4.905 4.556 0.002 0.000 0.279 442 H C 0.816 176.075 175.328 -0.115 0.000 1.018 442 H CA 0.538 56.494 56.048 -0.153 0.000 1.175 442 H CB 0.824 30.512 29.762 -0.122 0.000 1.485 442 H HN 0.250 nan 8.280 nan 0.000 0.543 443 A N 0.574 123.323 122.820 -0.118 0.000 2.008 443 A HA 0.129 4.450 4.320 0.002 0.000 0.201 443 A C 1.040 178.696 177.584 0.119 0.000 1.794 443 A CA 0.104 52.129 52.037 -0.020 0.000 0.952 443 A CB -0.104 18.882 19.000 -0.023 0.000 1.147 443 A HN 0.225 nan 8.150 nan 0.000 0.589 444 F N -3.894 116.206 119.950 0.249 0.000 2.856 444 F HA 0.478 5.007 4.527 0.004 0.000 0.338 444 F C 1.029 177.069 175.800 0.400 0.000 1.100 444 F CA -0.843 57.331 58.000 0.289 0.000 1.150 444 F CB -0.162 39.014 39.000 0.295 0.000 1.101 444 F HN 0.056 nan 8.300 nan 0.000 0.548 445 Y N 1.808 122.170 120.300 0.104 0.000 2.403 445 Y HA -0.146 4.406 4.550 0.003 0.000 0.291 445 Y C 2.689 178.799 175.900 0.351 0.000 1.143 445 Y CA 1.463 59.725 58.100 0.270 0.000 1.257 445 Y CB -0.819 37.780 38.460 0.231 0.000 0.984 445 Y HN 0.339 nan 8.280 nan 0.000 0.550 446 Q N 0.616 120.651 119.800 0.392 0.000 2.112 446 Q HA -0.213 4.129 4.340 0.002 0.000 0.206 446 Q C 2.168 178.316 176.000 0.247 0.000 0.987 446 Q CA 1.939 57.905 55.803 0.273 0.000 0.858 446 Q CB -0.765 28.076 28.738 0.171 0.000 0.905 446 Q HN 0.599 nan 8.270 nan 0.000 0.420 447 L N -0.701 120.673 121.223 0.252 0.000 2.109 447 L HA -0.015 4.326 4.340 0.002 0.000 0.207 447 L C 2.159 179.134 176.870 0.174 0.000 1.086 447 L CA 1.020 55.971 54.840 0.184 0.000 0.760 447 L CB -0.147 42.010 42.059 0.164 0.000 0.910 447 L HN 0.342 nan 8.230 nan 0.000 0.437 448 I N -1.071 119.628 120.570 0.216 0.000 2.226 448 I HA -0.301 3.870 4.170 0.002 0.000 0.245 448 I C 2.376 178.511 176.117 0.030 0.000 1.100 448 I CA 1.044 62.396 61.300 0.087 0.000 1.374 448 I CB -0.551 37.432 38.000 -0.028 0.000 1.057 448 I HN 0.360 nan 8.210 nan 0.000 0.413 449 H N 0.404 119.574 119.070 0.166 0.000 2.343 449 H HA 0.021 4.578 4.556 0.002 0.000 0.303 449 H C 1.312 176.697 175.328 0.094 0.000 1.068 449 H CA 1.157 57.327 56.048 0.204 0.000 1.359 449 H CB 0.229 30.215 29.762 0.372 0.000 1.402 449 H HN 0.447 nan 8.280 nan 0.000 0.515 450 Q N 0.231 120.124 119.800 0.155 0.000 2.159 450 Q HA 0.217 4.558 4.340 0.002 0.000 0.217 450 Q C 0.731 176.746 176.000 0.025 0.000 0.818 450 Q CA -0.363 55.444 55.803 0.006 0.000 1.008 450 Q CB 1.766 30.430 28.738 -0.124 0.000 1.148 450 Q HN 0.203 nan 8.270 nan 0.000 0.491 451 G N 0.358 109.194 108.800 0.060 0.000 2.543 451 G HA2 0.161 4.123 3.960 0.002 0.000 0.290 451 G HA3 0.161 4.123 3.960 0.002 0.000 0.290 451 G C 0.751 175.674 174.900 0.039 0.000 1.310 451 G CA -0.091 45.037 45.100 0.048 0.000 1.025 451 G HN 0.179 nan 8.290 nan 0.000 0.502 452 T N -2.557 112.016 114.554 0.032 0.000 3.122 452 T HA 0.203 4.555 4.350 0.002 0.000 0.250 452 T C 0.374 175.099 174.700 0.041 0.000 1.067 452 T CA -0.319 61.801 62.100 0.033 0.000 0.966 452 T CB -0.391 68.492 68.868 0.024 0.000 1.002 452 T HN 0.346 nan 8.240 nan 0.000 0.542 453 N N 0.787 119.512 118.700 0.041 0.000 2.284 453 N HA 0.583 5.324 4.740 0.002 0.000 0.300 453 N C -1.683 173.859 175.510 0.053 0.000 1.047 453 N CA -0.903 52.174 53.050 0.046 0.000 0.821 453 N CB 1.927 40.430 38.487 0.026 0.000 1.337 453 N HN 0.056 nan 8.380 nan 0.000 0.482 454 L N 2.826 124.086 121.223 0.062 0.000 2.281 454 L HA 0.484 4.825 4.340 0.002 0.000 0.285 454 L C -1.225 175.653 176.870 0.014 0.000 1.074 454 L CA 0.039 54.899 54.840 0.034 0.000 0.817 454 L CB 0.088 42.171 42.059 0.041 0.000 1.168 454 L HN 0.534 nan 8.230 nan 0.000 0.434 455 I N 7.581 128.142 120.570 -0.016 0.000 2.437 455 I HA 0.353 4.525 4.170 0.002 0.000 0.279 455 I C -2.171 173.873 176.117 -0.120 0.000 1.028 455 I CA -1.753 59.545 61.300 -0.003 0.000 1.142 455 I CB 1.317 39.374 38.000 0.095 0.000 1.266 455 I HN 0.503 nan 8.210 nan 0.000 0.461 456 P HA 0.123 nan 4.420 nan 0.000 0.271 456 P C -0.913 176.186 177.300 -0.335 0.000 1.220 456 P CA -0.144 62.803 63.100 -0.254 0.000 0.768 456 P CB 0.500 32.133 31.700 -0.112 0.000 0.848 457 C N 2.908 122.061 119.300 -0.244 0.000 2.456 457 C HA 0.435 4.896 4.460 0.002 0.000 0.325 457 C C -0.259 174.677 174.990 -0.090 0.000 1.217 457 C CA -0.268 58.581 59.018 -0.281 0.000 1.687 457 C CB 1.296 28.960 27.740 -0.127 0.000 2.270 457 C HN 0.491 nan 8.230 nan 0.000 0.499 458 D N 1.621 121.928 120.400 -0.156 0.000 2.414 458 D HA 0.424 5.066 4.640 0.002 0.000 0.232 458 D C -0.885 175.474 176.300 0.098 0.000 1.070 458 D CA -0.027 54.051 54.000 0.129 0.000 0.839 458 D CB 0.616 41.602 40.800 0.311 0.000 1.079 458 D HN 0.281 nan 8.370 nan 0.000 0.521 459 F N 2.473 122.491 119.950 0.113 0.000 2.371 459 F HA 0.405 4.933 4.527 0.002 0.000 0.363 459 F C 0.540 176.596 175.800 0.425 0.000 1.122 459 F CA -0.607 57.505 58.000 0.187 0.000 1.129 459 F CB 0.640 39.499 39.000 -0.235 0.000 1.173 459 F HN 0.126 nan 8.300 nan 0.000 0.489 460 I N 3.214 124.163 120.570 0.633 0.000 2.339 460 I HA 0.691 4.862 4.170 0.002 0.000 0.290 460 I C 0.376 176.699 176.117 0.344 0.000 0.994 460 I CA -0.301 61.295 61.300 0.495 0.000 1.191 460 I CB 1.457 39.665 38.000 0.346 0.000 1.343 460 I HN 0.649 nan 8.210 nan 0.000 0.458 461 G N 3.870 112.677 108.800 0.012 0.000 2.690 461 G HA2 0.798 4.760 3.960 0.002 0.000 0.291 461 G HA3 0.798 4.760 3.960 0.002 0.000 0.291 461 G C -1.830 172.920 174.900 -0.251 0.000 1.403 461 G CA -0.715 44.058 45.100 -0.546 0.000 0.864 461 G HN 0.728 nan 8.290 nan 0.000 0.480 462 A N 0.111 122.838 122.820 -0.156 0.000 2.337 462 A HA 0.712 5.033 4.320 0.002 0.000 0.329 462 A C 0.914 178.554 177.584 0.094 0.000 1.146 462 A CA -0.763 51.275 52.037 0.001 0.000 0.800 462 A CB 0.943 19.991 19.000 0.080 0.000 1.220 462 A HN 0.596 nan 8.150 nan 0.000 0.472 463 I N 0.068 120.696 120.570 0.096 0.000 2.286 463 I HA -0.142 4.029 4.170 0.002 0.000 0.245 463 I C 0.766 177.028 176.117 0.242 0.000 1.104 463 I CA 1.161 62.580 61.300 0.198 0.000 1.397 463 I CB 0.028 38.124 38.000 0.159 0.000 1.072 463 I HN 0.647 nan 8.210 nan 0.000 0.417 464 Q N 0.458 120.297 119.800 0.065 0.000 2.316 464 Q HA 0.357 4.698 4.340 0.002 0.000 0.264 464 Q C -0.494 175.359 176.000 -0.244 0.000 0.987 464 Q CA -0.325 55.429 55.803 -0.082 0.000 0.852 464 Q CB 2.518 31.241 28.738 -0.024 0.000 1.287 464 Q HN 0.069 nan 8.270 nan 0.000 0.448 465 S N 1.010 116.386 115.700 -0.540 0.000 2.632 465 S HA 0.093 4.565 4.470 0.002 0.000 0.271 465 S C 0.662 175.171 174.600 -0.153 0.000 1.260 465 S CA -0.393 57.565 58.200 -0.405 0.000 1.010 465 S CB 0.839 63.721 63.200 -0.530 0.000 0.965 465 S HN 0.571 nan 8.310 nan 0.000 0.534 466 Q N 1.671 121.443 119.800 -0.046 0.000 2.451 466 Q HA 0.207 4.548 4.340 0.002 0.000 0.206 466 Q C -0.447 175.518 176.000 -0.058 0.000 0.947 466 Q CA 0.554 56.325 55.803 -0.052 0.000 0.937 466 Q CB -0.148 28.553 28.738 -0.062 0.000 1.025 466 Q HN 0.531 nan 8.270 nan 0.000 0.511 467 N N 1.480 120.145 118.700 -0.059 0.000 2.569 467 N HA 0.117 4.858 4.740 0.002 0.000 0.254 467 N C -0.698 174.764 175.510 -0.079 0.000 1.004 467 N CA -0.293 52.712 53.050 -0.075 0.000 0.904 467 N CB 1.245 39.673 38.487 -0.097 0.000 1.165 467 N HN -0.184 nan 8.380 nan 0.000 0.513 468 K N 2.493 122.858 120.400 -0.059 0.000 2.278 468 K HA 0.269 4.590 4.320 0.002 0.000 0.237 468 K C 0.058 176.646 176.600 -0.021 0.000 1.229 468 K CA -0.231 56.039 56.287 -0.028 0.000 1.155 468 K CB 0.109 32.598 32.500 -0.018 0.000 1.590 468 K HN 0.457 nan 8.250 nan 0.000 0.290 469 I N 1.423 121.974 120.570 -0.031 0.000 2.306 469 I HA 0.142 4.313 4.170 0.002 0.000 0.288 469 I C 1.473 177.653 176.117 0.106 0.000 1.036 469 I CA -0.061 61.210 61.300 -0.047 0.000 1.221 469 I CB -0.008 37.835 38.000 -0.262 0.000 1.385 469 I HN 0.638 nan 8.210 nan 0.000 0.472 470 G N 7.470 116.334 108.800 0.106 0.000 2.684 470 G HA2 -0.310 3.652 3.960 0.002 0.000 0.332 470 G HA3 -0.310 3.652 3.960 0.002 0.000 0.332 470 G C 0.447 175.429 174.900 0.136 0.000 1.306 470 G CA 0.564 45.744 45.100 0.133 0.000 1.002 470 G HN 0.585 nan 8.290 nan 0.000 0.545 471 D N 0.091 120.563 120.400 0.120 0.000 2.424 471 D HA 0.182 4.824 4.640 0.002 0.000 0.220 471 D C 1.662 178.017 176.300 0.092 0.000 1.150 471 D CA 0.025 54.077 54.000 0.086 0.000 0.831 471 D CB -0.222 40.597 40.800 0.031 0.000 0.981 471 D HN 0.561 nan 8.370 nan 0.000 0.500 472 H N 0.178 119.287 119.070 0.066 0.000 2.319 472 H HA -0.151 4.406 4.556 0.001 0.000 0.297 472 H C 1.873 177.297 175.328 0.160 0.000 1.097 472 H CA 1.278 57.365 56.048 0.066 0.000 1.285 472 H CB 0.212 29.975 29.762 0.002 0.000 1.368 472 H HN 0.409 nan 8.280 nan 0.000 0.495 473 H N 1.468 120.672 119.070 0.225 0.000 2.389 473 H HA -0.097 4.460 4.556 0.001 0.000 0.299 473 H C 2.269 177.740 175.328 0.237 0.000 1.081 473 H CA 1.648 57.850 56.048 0.257 0.000 1.345 473 H CB 0.406 30.283 29.762 0.190 0.000 1.393 473 H HN 0.448 nan 8.280 nan 0.000 0.520 474 K N 0.200 120.699 120.400 0.164 0.000 2.155 474 K HA -0.044 4.277 4.320 0.002 0.000 0.203 474 K C 2.083 178.735 176.600 0.087 0.000 1.052 474 K CA 1.399 57.747 56.287 0.101 0.000 0.948 474 K CB -0.220 32.345 32.500 0.108 0.000 0.728 474 K HN 0.194 nan 8.250 nan 0.000 0.448 475 I N 0.622 121.250 120.570 0.097 0.000 2.252 475 I HA -0.195 3.977 4.170 0.002 0.000 0.245 475 I C 2.326 178.540 176.117 0.163 0.000 1.102 475 I CA 0.916 62.268 61.300 0.086 0.000 1.385 475 I CB -0.261 37.750 38.000 0.017 0.000 1.064 475 I HN 0.108 nan 8.210 nan 0.000 0.414 476 F N 1.368 121.310 119.950 -0.013 0.000 2.102 476 F HA -0.217 4.311 4.527 0.001 0.000 0.298 476 F C 2.377 178.169 175.800 -0.014 0.000 1.105 476 F CA 1.666 59.671 58.000 0.007 0.000 1.239 476 F CB -0.299 38.691 39.000 -0.017 0.000 0.991 476 F HN -0.042 nan 8.300 nan 0.000 0.474 477 M N 0.266 119.739 119.600 -0.212 0.000 2.476 477 M HA -0.066 4.416 4.480 0.002 0.000 0.262 477 M C 2.392 178.608 176.300 -0.141 0.000 1.079 477 M CA 1.279 56.341 55.300 -0.397 0.000 1.104 477 M CB -1.761 30.605 32.600 -0.389 0.000 1.409 477 M HN 0.380 nan 8.290 nan 0.000 0.467 478 S N 0.522 116.245 115.700 0.038 0.000 2.402 478 S HA -0.086 4.385 4.470 0.002 0.000 0.229 478 S C 1.624 176.254 174.600 0.050 0.000 1.021 478 S CA 0.998 59.268 58.200 0.117 0.000 0.974 478 S CB -0.446 62.809 63.200 0.092 0.000 0.800 478 S HN 0.492 nan 8.310 nan 0.000 0.484 479 N N 0.589 119.301 118.700 0.019 0.000 2.216 479 N HA 0.012 4.753 4.740 0.002 0.000 0.183 479 N C 1.436 176.853 175.510 -0.156 0.000 1.017 479 N CA 1.169 54.243 53.050 0.040 0.000 0.861 479 N CB -0.446 38.178 38.487 0.228 0.000 0.986 479 N HN 0.490 nan 8.380 nan 0.000 0.428 480 F N 1.625 121.182 119.950 -0.655 0.000 2.095 480 F HA -0.166 4.362 4.527 0.002 0.000 0.298 480 F C 1.754 177.056 175.800 -0.830 0.000 1.104 480 F CA 1.483 58.794 58.000 -1.149 0.000 1.232 480 F CB -0.366 37.845 39.000 -1.316 0.000 0.987 480 F HN -0.142 nan 8.300 nan 0.000 0.475 481 F N 0.211 119.981 119.950 -0.299 0.000 2.293 481 F HA 0.106 4.634 4.527 0.001 0.000 0.297 481 F C 2.523 178.120 175.800 -0.338 0.000 1.089 481 F CA 0.801 58.598 58.000 -0.339 0.000 1.377 481 F CB -1.613 37.308 39.000 -0.131 0.000 1.051 481 F HN 0.052 nan 8.300 nan 0.000 0.511 482 A N -0.201 122.567 122.820 -0.086 0.000 1.898 482 A HA -0.157 4.164 4.320 0.002 0.000 0.216 482 A C 2.243 179.740 177.584 -0.145 0.000 1.181 482 A CA 1.221 53.202 52.037 -0.094 0.000 0.620 482 A CB -0.573 18.401 19.000 -0.043 0.000 0.819 482 A HN 0.252 nan 8.150 nan 0.000 0.442 483 Q N -0.150 119.541 119.800 -0.182 0.000 2.084 483 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 483 Q C 2.408 178.204 176.000 -0.341 0.000 0.978 483 Q CA 2.291 58.040 55.803 -0.090 0.000 0.844 483 Q CB -1.082 27.764 28.738 0.181 0.000 0.898 483 Q HN 0.883 nan 8.270 nan 0.000 0.426 484 T N -1.395 112.718 114.554 -0.735 0.000 2.777 484 T HA -0.150 4.201 4.350 0.002 0.000 0.266 484 T C 1.750 176.239 174.700 -0.351 0.000 1.040 484 T CA 1.375 63.064 62.100 -0.685 0.000 1.141 484 T CB -0.169 68.227 68.868 -0.787 0.000 0.868 484 T HN 0.365 nan 8.240 nan 0.000 0.444 485 E N 1.627 121.654 120.200 -0.289 0.000 2.051 485 E HA -0.098 4.253 4.350 0.002 0.000 0.192 485 E C 2.489 178.991 176.600 -0.164 0.000 0.991 485 E CA 1.027 57.293 56.400 -0.224 0.000 0.799 485 E CB -0.460 29.128 29.700 -0.188 0.000 0.748 485 E HN 0.616 nan 8.360 nan 0.000 0.449 486 A N 1.202 123.954 122.820 -0.112 0.000 1.877 486 A HA -0.165 4.156 4.320 0.002 0.000 0.216 486 A C 2.238 179.864 177.584 0.070 0.000 1.186 486 A CA 1.273 53.289 52.037 -0.035 0.000 0.620 486 A CB -0.747 18.270 19.000 0.029 0.000 0.822 486 A HN 0.326 nan 8.150 nan 0.000 0.443 487 L N -1.299 119.946 121.223 0.037 0.000 2.083 487 L HA -0.195 4.146 4.340 0.002 0.000 0.209 487 L C 2.872 179.725 176.870 -0.028 0.000 1.083 487 L CA 1.459 56.273 54.840 -0.044 0.000 0.752 487 L CB -0.379 41.571 42.059 -0.181 0.000 0.899 487 L HN 0.495 nan 8.230 nan 0.000 0.433 488 M N 0.292 119.845 119.600 -0.079 0.000 2.115 488 M HA -0.122 4.360 4.480 0.002 0.000 0.261 488 M C 2.396 178.660 176.300 -0.060 0.000 1.079 488 M CA 1.890 57.140 55.300 -0.084 0.000 1.143 488 M CB -0.185 32.320 32.600 -0.158 0.000 1.332 488 M HN 0.293 nan 8.290 nan 0.000 0.421 489 I N -1.603 118.913 120.570 -0.090 0.000 2.406 489 I HA 0.199 4.370 4.170 0.002 0.000 0.249 489 I C 1.310 177.418 176.117 -0.014 0.000 1.122 489 I CA 0.939 62.197 61.300 -0.071 0.000 1.431 489 I CB -1.140 36.793 38.000 -0.113 0.000 1.087 489 I HN 0.444 nan 8.210 nan 0.000 0.424 490 G N 1.964 110.768 108.800 0.007 0.000 2.601 490 G HA2 -0.339 3.622 3.960 0.002 0.000 0.252 490 G HA3 -0.339 3.622 3.960 0.002 0.000 0.252 490 G C -0.255 174.657 174.900 0.019 0.000 1.294 490 G CA 0.417 45.566 45.100 0.082 0.000 0.912 490 G HN 0.796 nan 8.290 nan 0.000 0.574 491 K N -0.335 120.139 120.400 0.124 0.000 2.651 491 K HA 0.535 4.856 4.320 0.002 0.000 0.259 491 K C 0.373 177.055 176.600 0.137 0.000 1.017 491 K CA 0.143 56.485 56.287 0.092 0.000 0.897 491 K CB 0.933 33.474 32.500 0.068 0.000 1.262 491 K HN 1.268 nan 8.250 nan 0.000 0.460 492 S N 3.044 118.791 115.700 0.078 0.000 2.600 492 S HA 0.252 4.723 4.470 0.002 0.000 0.265 492 S C -1.833 172.804 174.600 0.062 0.000 1.325 492 S CA -0.858 57.381 58.200 0.065 0.000 1.002 492 S CB 0.913 64.137 63.200 0.041 0.000 0.921 492 S HN 0.448 nan 8.310 nan 0.000 0.554 493 P HA -0.034 nan 4.420 nan 0.000 0.218 493 P C 1.371 178.692 177.300 0.034 0.000 1.148 493 P CA 1.198 64.322 63.100 0.039 0.000 0.822 493 P CB -0.085 31.629 31.700 0.024 0.000 0.784 494 S N -0.604 115.113 115.700 0.028 0.000 2.402 494 S HA -0.132 4.340 4.470 0.002 0.000 0.229 494 S C 1.712 176.325 174.600 0.021 0.000 1.021 494 S CA 1.109 59.321 58.200 0.021 0.000 0.974 494 S CB -0.652 62.558 63.200 0.016 0.000 0.800 494 S HN 0.368 nan 8.310 nan 0.000 0.484 495 E N 0.445 120.660 120.200 0.025 0.000 2.158 495 E HA -0.023 4.328 4.350 0.002 0.000 0.191 495 E C 1.918 178.535 176.600 0.028 0.000 0.982 495 E CA 0.623 57.035 56.400 0.020 0.000 0.823 495 E CB -0.016 29.693 29.700 0.016 0.000 0.766 495 E HN 0.249 nan 8.360 nan 0.000 0.468 496 V N 1.211 121.152 119.914 0.046 0.000 2.453 496 V HA -0.204 3.917 4.120 0.002 0.000 0.247 496 V C 2.393 178.511 176.094 0.041 0.000 1.048 496 V CA 1.556 63.890 62.300 0.057 0.000 1.049 496 V CB -0.407 31.463 31.823 0.080 0.000 0.672 496 V HN 0.181 nan 8.190 nan 0.000 0.457 497 R N 0.201 120.722 120.500 0.034 0.000 2.083 497 R HA -0.210 4.132 4.340 0.002 0.000 0.237 497 R C 2.446 178.758 176.300 0.020 0.000 1.137 497 R CA 1.696 57.811 56.100 0.026 0.000 0.951 497 R CB -0.136 30.177 30.300 0.022 0.000 0.851 497 R HN 0.263 nan 8.270 nan 0.000 0.434 498 R N 0.588 121.097 120.500 0.017 0.000 2.189 498 R HA -0.043 4.298 4.340 0.002 0.000 0.223 498 R C 1.773 178.079 176.300 0.010 0.000 1.092 498 R CA 1.211 57.318 56.100 0.011 0.000 0.989 498 R CB -0.277 30.027 30.300 0.007 0.000 0.876 498 R HN 0.484 nan 8.270 nan 0.000 0.457 499 E N -0.558 119.651 120.200 0.014 0.000 2.250 499 E HA 0.094 4.446 4.350 0.002 0.000 0.192 499 E C 1.498 178.108 176.600 0.017 0.000 0.986 499 E CA 0.223 56.631 56.400 0.013 0.000 0.849 499 E CB 0.198 29.907 29.700 0.015 0.000 0.797 499 E HN 0.186 nan 8.360 nan 0.000 0.482 500 L N 0.444 121.680 121.223 0.022 0.000 2.249 500 L HA 0.001 4.343 4.340 0.002 0.000 0.207 500 L C 1.510 178.390 176.870 0.016 0.000 1.090 500 L CA 0.708 55.561 54.840 0.022 0.000 0.802 500 L CB 0.143 42.220 42.059 0.029 0.000 0.947 500 L HN -0.002 nan 8.230 nan 0.000 0.453 501 E N -0.089 120.120 120.200 0.015 0.000 2.365 501 E HA 0.097 4.448 4.350 0.002 0.000 0.188 501 E C 0.805 177.410 176.600 0.008 0.000 1.102 501 E CA 0.183 56.589 56.400 0.011 0.000 0.927 501 E CB 0.285 29.992 29.700 0.011 0.000 1.073 501 E HN 0.385 nan 8.360 nan 0.000 0.467 502 A N 0.155 122.980 122.820 0.008 0.000 2.665 502 A HA 0.548 4.869 4.320 0.002 0.000 0.268 502 A C 0.079 177.666 177.584 0.005 0.000 1.044 502 A CA 0.005 52.045 52.037 0.005 0.000 0.993 502 A CB 0.889 19.892 19.000 0.003 0.000 1.229 502 A HN 0.097 nan 8.150 nan 0.000 0.576 503 A N -0.284 122.540 122.820 0.006 0.000 2.530 503 A HA 0.608 4.930 4.320 0.002 0.000 0.279 503 A C 0.622 178.210 177.584 0.007 0.000 1.109 503 A CA 0.191 52.232 52.037 0.006 0.000 0.763 503 A CB -0.161 18.843 19.000 0.007 0.000 1.257 503 A HN 1.985 nan 8.150 nan 0.000 0.424 504 G N 2.200 111.003 108.800 0.005 0.000 2.438 504 G HA2 -0.143 3.819 3.960 0.002 0.000 0.272 504 G HA3 -0.143 3.819 3.960 0.002 0.000 0.272 504 G C -0.083 174.820 174.900 0.006 0.000 0.991 504 G CA 0.231 45.334 45.100 0.005 0.000 1.348 504 G HN 0.916 nan 8.290 nan 0.000 0.483 505 E N 0.845 121.048 120.200 0.005 0.000 2.900 505 E HA -0.023 4.328 4.350 0.002 0.000 0.259 505 E C 1.261 177.865 176.600 0.006 0.000 0.918 505 E CA 1.016 57.419 56.400 0.006 0.000 0.960 505 E CB 0.220 29.923 29.700 0.005 0.000 0.908 505 E HN 0.848 nan 8.360 nan 0.000 0.511 506 R N 0.520 121.024 120.500 0.008 0.000 2.739 506 R HA 0.376 4.717 4.340 0.002 0.000 0.271 506 R C -0.414 175.892 176.300 0.010 0.000 1.010 506 R CA -0.830 55.275 56.100 0.009 0.000 0.897 506 R CB 0.601 30.906 30.300 0.009 0.000 1.236 506 R HN 0.396 nan 8.270 nan 0.000 0.466 507 S N 0.262 115.968 115.700 0.009 0.000 2.550 507 S HA 0.033 4.505 4.470 0.002 0.000 0.285 507 S C 1.340 175.947 174.600 0.012 0.000 1.326 507 S CA -0.040 58.166 58.200 0.010 0.000 1.037 507 S CB 0.852 64.058 63.200 0.009 0.000 0.838 507 S HN 0.813 nan 8.310 nan 0.000 0.519 508 A N 1.284 124.111 122.820 0.012 0.000 2.172 508 A HA -0.060 4.261 4.320 0.002 0.000 0.216 508 A C 2.093 179.686 177.584 0.015 0.000 1.154 508 A CA 1.040 53.085 52.037 0.013 0.000 0.701 508 A CB -0.519 18.487 19.000 0.011 0.000 0.789 508 A HN 0.890 nan 8.150 nan 0.000 0.465 509 E N -0.194 120.015 120.200 0.015 0.000 2.251 509 E HA 0.005 4.357 4.350 0.002 0.000 0.194 509 E C 1.306 177.919 176.600 0.021 0.000 0.964 509 E CA 0.415 56.825 56.400 0.017 0.000 0.868 509 E CB -0.385 29.323 29.700 0.014 0.000 0.828 509 E HN 0.349 nan 8.360 nan 0.000 0.481 510 K N 1.185 121.596 120.400 0.019 0.000 2.116 510 K HA 0.037 4.358 4.320 0.002 0.000 0.203 510 K C 2.442 179.060 176.600 0.029 0.000 1.052 510 K CA 0.962 57.261 56.287 0.021 0.000 0.952 510 K CB -0.174 32.335 32.500 0.014 0.000 0.729 510 K HN 0.310 nan 8.250 nan 0.000 0.446 511 I N -0.563 120.023 120.570 0.027 0.000 2.439 511 I HA -0.135 4.036 4.170 0.002 0.000 0.251 511 I C 1.508 177.649 176.117 0.040 0.000 1.139 511 I CA 1.446 62.765 61.300 0.033 0.000 1.438 511 I CB -0.188 37.828 38.000 0.026 0.000 1.085 511 I HN -0.104 nan 8.210 nan 0.000 0.427 512 N N 1.724 120.444 118.700 0.035 0.000 2.270 512 N HA -0.008 4.733 4.740 0.002 0.000 0.181 512 N C 1.948 177.487 175.510 0.049 0.000 1.016 512 N CA 1.594 54.665 53.050 0.034 0.000 0.870 512 N CB -0.288 38.214 38.487 0.025 0.000 0.979 512 N HN 0.605 nan 8.380 nan 0.000 0.431 513 A N 0.388 123.244 122.820 0.060 0.000 1.929 513 A HA 0.037 4.358 4.320 0.002 0.000 0.216 513 A C 2.256 179.945 177.584 0.175 0.000 1.176 513 A CA 0.735 52.828 52.037 0.093 0.000 0.628 513 A CB -0.463 18.577 19.000 0.066 0.000 0.816 513 A HN 0.219 nan 8.150 nan 0.000 0.444 514 L N -0.430 120.872 121.223 0.131 0.000 2.341 514 L HA 0.004 4.346 4.340 0.002 0.000 0.214 514 L C 2.310 179.274 176.870 0.157 0.000 1.115 514 L CA 0.119 55.056 54.840 0.162 0.000 0.820 514 L CB -0.229 41.876 42.059 0.077 0.000 0.944 514 L HN 0.374 nan 8.230 nan 0.000 0.452 515 L N 0.768 122.047 121.223 0.092 0.000 1.978 515 L HA -0.207 4.134 4.340 0.002 0.000 0.218 515 L C -0.095 176.786 176.870 0.019 0.000 1.075 515 L CA 2.057 56.929 54.840 0.054 0.000 0.767 515 L CB -2.056 40.023 42.059 0.033 0.000 0.890 515 L HN 0.273 nan 8.230 nan 0.000 0.434 516 P HA -0.176 nan 4.420 nan 0.000 0.220 516 P C 1.243 178.414 177.300 -0.214 0.000 1.148 516 P CA 1.573 64.580 63.100 -0.155 0.000 0.803 516 P CB -0.308 31.247 31.700 -0.241 0.000 0.782 517 H N 0.556 119.606 119.070 -0.033 0.000 2.462 517 H HA 0.081 4.638 4.556 0.002 0.000 0.292 517 H C 1.419 176.692 175.328 -0.092 0.000 1.049 517 H CA 1.048 57.062 56.048 -0.057 0.000 1.334 517 H CB 0.032 29.776 29.762 -0.031 0.000 1.404 517 H HN 0.309 nan 8.280 nan 0.000 0.544 518 K N 0.762 121.202 120.400 0.067 0.000 2.358 518 K HA 0.119 4.440 4.320 0.002 0.000 0.197 518 K C 0.211 176.877 176.600 0.110 0.000 1.025 518 K CA -0.019 56.318 56.287 0.083 0.000 1.104 518 K CB 0.803 33.388 32.500 0.143 0.000 0.855 518 K HN -0.044 nan 8.250 nan 0.000 0.531 519 T N 1.268 115.822 114.554 -0.001 0.000 2.856 519 T HA 0.301 4.652 4.350 0.002 0.000 0.292 519 T C -0.534 174.130 174.700 -0.061 0.000 0.980 519 T CA -0.037 62.103 62.100 0.067 0.000 1.091 519 T CB 0.355 69.236 68.868 0.023 0.000 0.936 519 T HN -0.097 nan 8.240 nan 0.000 0.503 520 F N 2.911 122.881 119.950 0.034 0.000 2.427 520 F HA 0.367 4.896 4.527 0.003 0.000 0.348 520 F C 1.480 177.313 175.800 0.054 0.000 1.125 520 F CA -1.534 56.501 58.000 0.057 0.000 0.989 520 F CB 0.632 39.671 39.000 0.065 0.000 1.165 520 F HN 0.537 nan 8.300 nan 0.000 0.442 521 I N 1.104 121.778 120.570 0.174 0.000 2.361 521 I HA 0.183 4.354 4.170 0.002 0.000 0.251 521 I C 1.350 177.556 176.117 0.149 0.000 1.133 521 I CA 0.981 62.360 61.300 0.132 0.000 1.413 521 I CB -0.913 37.144 38.000 0.096 0.000 1.073 521 I HN 0.696 nan 8.210 nan 0.000 0.424 522 G N 0.936 109.848 108.800 0.186 0.000 2.598 522 G HA2 -0.046 3.916 3.960 0.002 0.000 0.244 522 G HA3 -0.046 3.916 3.960 0.002 0.000 0.244 522 G C 0.718 175.689 174.900 0.118 0.000 1.302 522 G CA 0.132 45.317 45.100 0.142 0.000 0.903 522 G HN 1.648 nan 8.290 nan 0.000 0.575 523 G N -1.338 107.512 108.800 0.083 0.000 2.225 523 G HA2 -0.175 3.786 3.960 0.002 0.000 0.267 523 G HA3 -0.175 3.786 3.960 0.002 0.000 0.267 523 G C 0.341 175.312 174.900 0.119 0.000 1.024 523 G CA 1.595 46.759 45.100 0.106 0.000 0.784 523 G HN 1.051 nan 8.290 nan 0.000 0.507 524 R N 0.959 121.481 120.500 0.036 0.000 2.295 524 R HA 0.431 4.772 4.340 0.002 0.000 0.324 524 R C -2.175 174.077 176.300 -0.079 0.000 0.968 524 R CA -1.832 54.266 56.100 -0.003 0.000 0.837 524 R CB 1.997 32.283 30.300 -0.024 0.000 1.133 524 R HN 0.188 nan 8.270 nan 0.000 0.450 525 P HA 0.049 nan 4.420 nan 0.000 0.274 525 P C -0.869 176.371 177.300 -0.100 0.000 1.237 525 P CA -0.226 62.788 63.100 -0.143 0.000 0.793 525 P CB 1.345 32.829 31.700 -0.359 0.000 0.977 526 S N 0.333 116.027 115.700 -0.009 0.000 2.556 526 S HA 0.406 4.877 4.470 0.002 0.000 0.280 526 S C -1.183 173.489 174.600 0.119 0.000 1.141 526 S CA -0.991 57.245 58.200 0.060 0.000 0.883 526 S CB 0.788 63.989 63.200 0.002 0.000 1.103 526 S HN 0.362 nan 8.310 nan 0.000 0.453 527 N N 1.291 120.105 118.700 0.190 0.000 2.372 527 N HA 0.574 5.316 4.740 0.002 0.000 0.291 527 N C -1.221 174.414 175.510 0.209 0.000 1.024 527 N CA -0.274 52.905 53.050 0.215 0.000 0.873 527 N CB 1.956 40.597 38.487 0.257 0.000 1.206 527 N HN 0.714 nan 8.380 nan 0.000 0.486 528 T N 2.233 116.884 114.554 0.162 0.000 2.770 528 T HA 0.458 4.809 4.350 0.002 0.000 0.283 528 T C 0.158 175.033 174.700 0.292 0.000 0.988 528 T CA -0.444 61.764 62.100 0.180 0.000 0.957 528 T CB 0.500 69.399 68.868 0.053 0.000 0.930 528 T HN 0.151 nan 8.240 nan 0.000 0.443 529 L N 4.453 125.911 121.223 0.392 0.000 2.276 529 L HA 0.590 4.931 4.340 0.002 0.000 0.286 529 L C -0.781 176.370 176.870 0.469 0.000 1.024 529 L CA -0.851 54.210 54.840 0.369 0.000 0.826 529 L CB 1.183 43.422 42.059 0.299 0.000 1.211 529 L HN 0.345 nan 8.230 nan 0.000 0.422 530 L N 6.000 127.527 121.223 0.508 0.000 2.356 530 L HA 0.660 5.002 4.340 0.002 0.000 0.277 530 L C -0.360 176.701 176.870 0.320 0.000 0.996 530 L CA -0.266 54.853 54.840 0.464 0.000 0.822 530 L CB 1.556 43.998 42.059 0.638 0.000 1.256 530 L HN 0.462 nan 8.230 nan 0.000 0.413 531 I N 0.620 121.220 120.570 0.049 0.000 2.797 531 I HA 0.539 4.710 4.170 0.002 0.000 0.307 531 I C 0.684 176.530 176.117 -0.452 0.000 1.033 531 I CA -0.922 60.215 61.300 -0.271 0.000 1.071 531 I CB 1.814 39.743 38.000 -0.119 0.000 1.255 531 I HN 0.659 nan 8.210 nan 0.000 0.445 532 K N 2.220 122.131 120.400 -0.816 0.000 2.057 532 K HA -0.003 4.319 4.320 0.002 0.000 0.206 532 K C 0.302 176.806 176.600 -0.161 0.000 1.050 532 K CA 1.558 57.566 56.287 -0.464 0.000 0.935 532 K CB 0.128 32.380 32.500 -0.414 0.000 0.715 532 K HN 0.920 nan 8.250 nan 0.000 0.439 533 S N -0.845 114.776 115.700 -0.131 0.000 2.552 533 S HA 0.241 4.712 4.470 0.002 0.000 0.272 533 S C -1.197 173.414 174.600 0.018 0.000 1.150 533 S CA -1.138 57.052 58.200 -0.017 0.000 0.849 533 S CB 1.127 64.340 63.200 0.021 0.000 1.113 533 S HN 0.087 nan 8.310 nan 0.000 0.458 534 L N 3.434 124.715 121.223 0.096 0.000 2.399 534 L HA 0.414 4.756 4.340 0.002 0.000 0.257 534 L C 0.563 177.540 176.870 0.178 0.000 1.236 534 L CA 0.503 55.417 54.840 0.123 0.000 1.144 534 L CB -0.643 41.521 42.059 0.175 0.000 1.379 534 L HN 0.969 nan 8.230 nan 0.000 0.414 535 T N 0.653 115.220 114.554 0.022 0.000 2.881 535 T HA 0.457 4.808 4.350 0.002 0.000 0.278 535 T C -1.768 172.688 174.700 -0.408 0.000 0.982 535 T CA -1.816 60.136 62.100 -0.246 0.000 0.989 535 T CB 1.104 69.870 68.868 -0.170 0.000 1.058 535 T HN 0.172 nan 8.240 nan 0.000 0.529 536 P HA -0.043 nan 4.420 nan 0.000 0.218 536 P C 1.643 178.806 177.300 -0.228 0.000 1.148 536 P CA 0.805 63.648 63.100 -0.428 0.000 0.822 536 P CB 0.078 31.498 31.700 -0.467 0.000 0.784 537 R N -0.252 120.130 120.500 -0.198 0.000 2.075 537 R HA -0.078 4.264 4.340 0.002 0.000 0.232 537 R C 2.054 178.321 176.300 -0.054 0.000 1.126 537 R CA 1.553 57.592 56.100 -0.102 0.000 0.963 537 R CB -0.740 29.510 30.300 -0.085 0.000 0.858 537 R HN 0.061 nan 8.270 nan 0.000 0.435 538 A N 0.960 123.741 122.820 -0.065 0.000 1.930 538 A HA -0.151 4.170 4.320 0.002 0.000 0.217 538 A C 2.004 179.595 177.584 0.011 0.000 1.175 538 A CA 1.106 53.128 52.037 -0.024 0.000 0.627 538 A CB -0.517 18.462 19.000 -0.034 0.000 0.815 538 A HN 0.379 nan 8.150 nan 0.000 0.443 539 L N 0.095 121.311 121.223 -0.012 0.000 2.056 539 L HA 0.012 4.353 4.340 0.002 0.000 0.207 539 L C 2.411 179.326 176.870 0.075 0.000 1.078 539 L CA 2.280 57.124 54.840 0.007 0.000 0.749 539 L CB -1.049 40.973 42.059 -0.061 0.000 0.901 539 L HN 0.295 nan 8.230 nan 0.000 0.433 540 G N -0.962 107.897 108.800 0.097 0.000 2.440 540 G HA2 -0.304 3.657 3.960 0.002 0.000 0.218 540 G HA3 -0.304 3.657 3.960 0.002 0.000 0.218 540 G C 1.596 176.604 174.900 0.180 0.000 1.154 540 G CA 0.918 46.179 45.100 0.267 0.000 0.767 540 G HN 0.646 nan 8.290 nan 0.000 0.552 541 A N 0.689 123.564 122.820 0.092 0.000 1.877 541 A HA 0.065 4.386 4.320 0.002 0.000 0.216 541 A C 2.417 180.062 177.584 0.101 0.000 1.186 541 A CA 1.319 53.401 52.037 0.075 0.000 0.620 541 A CB -0.341 18.692 19.000 0.054 0.000 0.822 541 A HN 0.380 nan 8.150 nan 0.000 0.443 542 I N 0.041 120.687 120.570 0.128 0.000 2.179 542 I HA -0.225 3.947 4.170 0.002 0.000 0.242 542 I C 2.147 178.427 176.117 0.271 0.000 1.088 542 I CA 0.883 62.288 61.300 0.176 0.000 1.357 542 I CB -0.288 37.833 38.000 0.202 0.000 1.051 542 I HN 0.244 nan 8.210 nan 0.000 0.409 543 I N 1.153 121.890 120.570 0.277 0.000 2.202 543 I HA -0.226 3.946 4.170 0.002 0.000 0.242 543 I C 2.879 179.190 176.117 0.324 0.000 1.091 543 I CA 1.655 63.166 61.300 0.352 0.000 1.368 543 I CB -1.761 36.438 38.000 0.332 0.000 1.058 543 I HN 0.162 nan 8.210 nan 0.000 0.410 544 A N 0.678 123.619 122.820 0.201 0.000 1.940 544 A HA -0.245 4.077 4.320 0.002 0.000 0.219 544 A C 2.459 179.945 177.584 -0.163 0.000 1.176 544 A CA 1.892 53.882 52.037 -0.079 0.000 0.631 544 A CB -0.671 18.244 19.000 -0.143 0.000 0.814 544 A HN 0.466 nan 8.150 nan 0.000 0.446 545 M N -1.944 117.650 119.600 -0.009 0.000 2.117 545 M HA -0.178 4.304 4.480 0.002 0.000 0.262 545 M C 1.927 178.155 176.300 -0.120 0.000 1.065 545 M CA 1.885 57.149 55.300 -0.060 0.000 1.114 545 M CB -0.246 32.296 32.600 -0.096 0.000 1.361 545 M HN 0.467 nan 8.290 nan 0.000 0.408 546 Y N 0.976 121.301 120.300 0.041 0.000 2.263 546 Y HA -0.127 4.424 4.550 0.002 0.000 0.292 546 Y C 2.245 178.168 175.900 0.039 0.000 1.130 546 Y CA 1.631 59.760 58.100 0.049 0.000 1.179 546 Y CB -0.381 38.128 38.460 0.082 0.000 0.998 546 Y HN 0.373 nan 8.280 nan 0.000 0.532 547 E N -0.998 119.308 120.200 0.178 0.000 2.110 547 E HA -0.215 4.136 4.350 0.002 0.000 0.193 547 E C 1.713 178.421 176.600 0.181 0.000 0.988 547 E CA 1.309 57.835 56.400 0.210 0.000 0.804 547 E CB -0.167 29.637 29.700 0.173 0.000 0.745 547 E HN 0.557 nan 8.360 nan 0.000 0.458 548 H N 0.393 119.459 119.070 -0.007 0.000 2.470 548 H HA 0.018 4.575 4.556 0.002 0.000 0.289 548 H C 1.919 177.064 175.328 -0.305 0.000 1.033 548 H CA 0.815 56.631 56.048 -0.387 0.000 1.331 548 H CB 0.024 29.116 29.762 -1.117 0.000 1.414 548 H HN 0.090 nan 8.280 nan 0.000 0.545 549 K N 1.085 121.465 120.400 -0.034 0.000 2.057 549 K HA -0.066 4.256 4.320 0.002 0.000 0.206 549 K C 1.878 178.495 176.600 0.028 0.000 1.050 549 K CA 1.018 57.298 56.287 -0.011 0.000 0.935 549 K CB 0.062 32.562 32.500 -0.001 0.000 0.715 549 K HN 0.013 nan 8.250 nan 0.000 0.439 550 V N 2.116 122.085 119.914 0.092 0.000 2.515 550 V HA -0.220 3.901 4.120 0.002 0.000 0.250 550 V C 2.335 178.489 176.094 0.100 0.000 1.058 550 V CA 1.383 63.738 62.300 0.092 0.000 1.064 550 V CB -0.334 31.568 31.823 0.132 0.000 0.675 550 V HN 0.372 nan 8.190 nan 0.000 0.461 551 L N -0.290 121.064 121.223 0.218 0.000 1.994 551 L HA -0.150 4.191 4.340 0.002 0.000 0.208 551 L C 2.420 179.400 176.870 0.183 0.000 1.071 551 L CA 1.726 56.782 54.840 0.361 0.000 0.745 551 L CB -0.185 42.227 42.059 0.589 0.000 0.892 551 L HN 0.143 nan 8.230 nan 0.000 0.431 552 V N -0.148 119.852 119.914 0.143 0.000 2.295 552 V HA -0.332 3.790 4.120 0.002 0.000 0.246 552 V C 2.504 178.475 176.094 -0.203 0.000 1.049 552 V CA 2.120 64.434 62.300 0.023 0.000 1.024 552 V CB -0.740 31.137 31.823 0.089 0.000 0.648 552 V HN 0.545 nan 8.190 nan 0.000 0.447 553 Q N -0.012 119.612 119.800 -0.294 0.000 2.096 553 Q HA -0.165 4.177 4.340 0.002 0.000 0.204 553 Q C 2.372 177.889 176.000 -0.805 0.000 0.982 553 Q CA 1.742 57.099 55.803 -0.742 0.000 0.850 553 Q CB -0.528 27.762 28.738 -0.747 0.000 0.901 553 Q HN 0.738 nan 8.270 nan 0.000 0.422 554 G N 0.249 108.874 108.800 -0.291 0.000 2.422 554 G HA2 -0.140 3.821 3.960 0.002 0.000 0.218 554 G HA3 -0.140 3.821 3.960 0.002 0.000 0.218 554 G C 1.397 176.210 174.900 -0.146 0.000 1.140 554 G CA 0.746 45.817 45.100 -0.048 0.000 0.775 554 G HN 0.403 nan 8.290 nan 0.000 0.545 555 A N 0.567 123.173 122.820 -0.358 0.000 1.970 555 A HA 0.216 4.538 4.320 0.002 0.000 0.216 555 A C 2.274 179.658 177.584 -0.332 0.000 1.170 555 A CA 0.674 52.351 52.037 -0.600 0.000 0.645 555 A CB -0.134 18.279 19.000 -0.979 0.000 0.816 555 A HN 0.269 nan 8.150 nan 0.000 0.447 556 I N -1.243 119.144 120.570 -0.305 0.000 2.202 556 I HA -0.189 3.983 4.170 0.002 0.000 0.242 556 I C 2.142 178.206 176.117 -0.088 0.000 1.091 556 I CA 1.039 62.208 61.300 -0.217 0.000 1.368 556 I CB -1.232 36.579 38.000 -0.315 0.000 1.058 556 I HN 0.521 nan 8.210 nan 0.000 0.410 557 W N 0.917 122.193 121.300 -0.040 0.000 2.595 557 W HA 0.120 4.782 4.660 0.002 0.000 0.257 557 W C 1.815 178.293 176.519 -0.068 0.000 1.267 557 W CA 1.226 58.537 57.345 -0.056 0.000 1.300 557 W CB -1.156 28.296 29.460 -0.013 0.000 1.120 557 W HN 0.450 nan 8.180 nan 0.000 0.618 558 G N 0.920 109.781 108.800 0.101 0.000 2.143 558 G HA2 -0.304 3.657 3.960 0.002 0.000 0.249 558 G HA3 -0.304 3.657 3.960 0.002 0.000 0.249 558 G C 0.296 175.263 174.900 0.111 0.000 0.981 558 G CA 0.284 45.419 45.100 0.058 0.000 0.665 558 G HN 0.344 nan 8.290 nan 0.000 0.528 559 I N -2.739 117.925 120.570 0.157 0.000 2.934 559 I HA 0.719 4.890 4.170 0.002 0.000 0.315 559 I C -0.222 176.015 176.117 0.200 0.000 0.997 559 I CA -1.051 60.357 61.300 0.180 0.000 1.184 559 I CB 1.117 39.238 38.000 0.201 0.000 1.400 559 I HN -0.072 nan 8.210 nan 0.000 0.549 560 D N 2.087 122.618 120.400 0.218 0.000 2.380 560 D HA 0.220 4.862 4.640 0.002 0.000 0.230 560 D C 0.170 176.568 176.300 0.164 0.000 1.154 560 D CA -0.126 54.037 54.000 0.271 0.000 0.859 560 D CB 1.182 42.158 40.800 0.294 0.000 1.045 560 D HN 0.572 nan 8.370 nan 0.000 0.495 561 S N 2.825 118.547 115.700 0.037 0.000 2.650 561 S HA -0.000 4.471 4.470 0.002 0.000 0.219 561 S C 0.394 174.618 174.600 -0.627 0.000 0.960 561 S CA -0.039 57.967 58.200 -0.324 0.000 0.925 561 S CB -0.070 62.828 63.200 -0.504 0.000 0.775 561 S HN 0.538 nan 8.310 nan 0.000 0.525 562 Y N 0.930 121.368 120.300 0.229 0.000 2.527 562 Y HA 0.251 4.802 4.550 0.002 0.000 0.247 562 Y C 0.337 176.311 175.900 0.123 0.000 1.138 562 Y CA -1.301 56.928 58.100 0.214 0.000 1.228 562 Y CB 0.199 38.769 38.460 0.184 0.000 1.252 562 Y HN 0.222 nan 8.280 nan 0.000 0.531 563 D N -0.163 120.321 120.400 0.140 0.000 2.442 563 D HA 0.316 4.957 4.640 0.002 0.000 0.254 563 D C -0.049 176.173 176.300 -0.129 0.000 1.069 563 D CA -0.828 53.133 54.000 -0.066 0.000 1.017 563 D CB 0.849 41.596 40.800 -0.088 0.000 1.172 563 D HN 0.046 nan 8.370 nan 0.000 0.561 564 Q N -0.344 119.257 119.800 -0.331 0.000 3.449 564 Q HA 0.133 4.475 4.340 0.002 0.000 0.272 564 Q C -0.804 175.077 176.000 -0.198 0.000 0.787 564 Q CA -0.556 55.131 55.803 -0.194 0.000 0.904 564 Q CB -1.178 27.482 28.738 -0.129 0.000 1.536 564 Q HN 0.740 nan 8.270 nan 0.000 0.387 565 W N 0.814 122.124 121.300 0.017 0.000 2.595 565 W HA 0.153 4.815 4.660 0.003 0.000 0.257 565 W C 1.943 178.455 176.519 -0.012 0.000 1.267 565 W CA 0.805 58.157 57.345 0.012 0.000 1.300 565 W CB 0.257 29.730 29.460 0.022 0.000 1.120 565 W HN 0.606 nan 8.180 nan 0.000 0.618 566 G N 0.542 109.426 108.800 0.139 0.000 2.625 566 G HA2 -0.141 3.821 3.960 0.002 0.000 0.214 566 G HA3 -0.141 3.821 3.960 0.002 0.000 0.214 566 G C 1.272 176.190 174.900 0.030 0.000 1.132 566 G CA 1.249 46.376 45.100 0.046 0.000 0.782 566 G HN 0.299 nan 8.290 nan 0.000 0.538 567 V N -1.442 118.492 119.914 0.034 0.000 3.590 567 V HA 0.167 4.288 4.120 0.002 0.000 0.265 567 V C 2.111 178.227 176.094 0.037 0.000 1.239 567 V CA 1.219 63.527 62.300 0.014 0.000 1.117 567 V CB 0.201 32.015 31.823 -0.014 0.000 0.818 567 V HN 0.549 nan 8.190 nan 0.000 0.451 568 E N 1.077 121.326 120.200 0.082 0.000 2.107 568 E HA -0.212 4.139 4.350 0.002 0.000 0.191 568 E C 2.106 178.750 176.600 0.074 0.000 0.982 568 E CA 1.527 57.986 56.400 0.097 0.000 0.809 568 E CB -0.406 29.400 29.700 0.177 0.000 0.756 568 E HN 0.531 nan 8.360 nan 0.000 0.459 569 L N 1.845 123.109 121.223 0.068 0.000 2.046 569 L HA 0.022 4.363 4.340 0.002 0.000 0.208 569 L C 2.387 179.276 176.870 0.031 0.000 1.077 569 L CA 2.351 57.221 54.840 0.050 0.000 0.747 569 L CB -0.803 41.284 42.059 0.047 0.000 0.896 569 L HN 0.234 nan 8.230 nan 0.000 0.432 570 G N -0.856 107.956 108.800 0.020 0.000 2.422 570 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 570 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 570 G C 1.686 176.586 174.900 0.001 0.000 1.146 570 G CA 0.840 45.941 45.100 0.002 0.000 0.769 570 G HN 0.410 nan 8.290 nan 0.000 0.547 571 K N -0.138 120.269 120.400 0.012 0.000 2.025 571 K HA 0.016 4.337 4.320 0.002 0.000 0.207 571 K C 2.608 179.219 176.600 0.018 0.000 1.049 571 K CA 1.035 57.329 56.287 0.012 0.000 0.933 571 K CB -0.280 32.233 32.500 0.021 0.000 0.714 571 K HN 0.196 nan 8.250 nan 0.000 0.438 572 V N 1.995 121.927 119.914 0.030 0.000 2.343 572 V HA -0.217 3.904 4.120 0.002 0.000 0.247 572 V C 2.159 178.272 176.094 0.032 0.000 1.051 572 V CA 1.565 63.886 62.300 0.035 0.000 1.036 572 V CB -0.419 31.431 31.823 0.044 0.000 0.654 572 V HN 0.296 nan 8.190 nan 0.000 0.451 573 L N -0.080 121.159 121.223 0.028 0.000 2.376 573 L HA -0.054 4.287 4.340 0.002 0.000 0.219 573 L C 2.570 179.443 176.870 0.004 0.000 1.133 573 L CA 1.091 55.948 54.840 0.029 0.000 0.816 573 L CB -0.690 41.380 42.059 0.019 0.000 0.933 573 L HN 0.375 nan 8.230 nan 0.000 0.449 574 A N 0.186 123.001 122.820 -0.009 0.000 1.930 574 A HA -0.118 4.204 4.320 0.002 0.000 0.215 574 A C 2.269 179.846 177.584 -0.012 0.000 1.176 574 A CA 0.936 52.956 52.037 -0.028 0.000 0.632 574 A CB -0.123 18.858 19.000 -0.031 0.000 0.819 574 A HN 0.258 nan 8.150 nan 0.000 0.445 575 K N 0.104 120.507 120.400 0.006 0.000 2.288 575 K HA 0.014 4.336 4.320 0.002 0.000 0.201 575 K C 1.885 178.500 176.600 0.026 0.000 1.048 575 K CA 1.199 57.495 56.287 0.015 0.000 0.956 575 K CB -0.015 32.496 32.500 0.020 0.000 0.746 575 K HN 0.393 nan 8.250 nan 0.000 0.461 576 S N 0.898 116.621 115.700 0.039 0.000 2.446 576 S HA 0.100 4.571 4.470 0.002 0.000 0.225 576 S C 1.796 176.449 174.600 0.088 0.000 1.016 576 S CA 0.484 58.724 58.200 0.066 0.000 0.943 576 S CB 0.103 63.360 63.200 0.095 0.000 0.786 576 S HN 0.195 nan 8.310 nan 0.000 0.508 577 I N 0.924 121.526 120.570 0.054 0.000 2.852 577 I HA -0.022 4.150 4.170 0.002 0.000 0.264 577 I C 2.061 178.181 176.117 0.005 0.000 1.179 577 I CA 0.263 61.578 61.300 0.025 0.000 1.480 577 I CB -0.103 37.845 38.000 -0.087 0.000 1.111 577 I HN 0.224 nan 8.210 nan 0.000 0.441 578 L N 3.171 124.394 121.223 -0.001 0.000 1.990 578 L HA -0.133 4.209 4.340 0.002 0.000 0.213 578 L C -0.408 176.478 176.870 0.028 0.000 1.072 578 L CA 2.471 57.312 54.840 0.002 0.000 0.755 578 L CB -1.684 40.376 42.059 0.003 0.000 0.889 578 L HN 0.127 nan 8.230 nan 0.000 0.432 579 P HA -0.136 nan 4.420 nan 0.000 0.237 579 P C 1.003 178.335 177.300 0.053 0.000 1.178 579 P CA 1.043 64.167 63.100 0.041 0.000 0.766 579 P CB 0.000 31.721 31.700 0.035 0.000 0.876 580 Q N -0.393 119.444 119.800 0.061 0.000 2.424 580 Q HA 0.140 4.482 4.340 0.002 0.000 0.204 580 Q C 0.997 177.055 176.000 0.096 0.000 0.933 580 Q CA 0.224 56.073 55.803 0.077 0.000 0.929 580 Q CB -0.014 28.784 28.738 0.100 0.000 1.037 580 Q HN 0.340 nan 8.270 nan 0.000 0.511 581 L N 2.569 123.850 121.223 0.098 0.000 2.480 581 L HA 0.209 4.551 4.340 0.002 0.000 0.243 581 L C -0.144 176.841 176.870 0.190 0.000 1.315 581 L CA 0.065 55.014 54.840 0.181 0.000 1.231 581 L CB -0.296 41.853 42.059 0.150 0.000 1.444 581 L HN 0.008 nan 8.230 nan 0.000 0.409 582 R N 1.277 121.862 120.500 0.142 0.000 2.637 582 R HA 0.475 4.816 4.340 0.002 0.000 0.291 582 R C -2.590 173.758 176.300 0.081 0.000 0.963 582 R CA -2.148 54.009 56.100 0.096 0.000 0.901 582 R CB 1.541 31.881 30.300 0.067 0.000 1.160 582 R HN -0.034 nan 8.270 nan 0.000 0.457 583 P HA -0.013 nan 4.420 nan 0.000 0.264 583 P C 0.556 177.875 177.300 0.031 0.000 1.193 583 P CA 1.005 64.122 63.100 0.028 0.000 0.763 583 P CB 0.551 32.265 31.700 0.022 0.000 0.810 584 G N 2.344 111.162 108.800 0.029 0.000 2.159 584 G HA2 -0.298 3.664 3.960 0.002 0.000 0.256 584 G HA3 -0.298 3.664 3.960 0.002 0.000 0.256 584 G C 0.137 175.059 174.900 0.036 0.000 0.977 584 G CA -0.185 44.930 45.100 0.025 0.000 0.652 584 G HN 0.544 nan 8.290 nan 0.000 0.531 585 M N 0.597 120.228 119.600 0.053 0.000 2.216 585 M HA 0.581 5.062 4.480 0.002 0.000 0.356 585 M C 0.312 176.652 176.300 0.066 0.000 1.205 585 M CA -0.411 54.924 55.300 0.059 0.000 1.122 585 M CB 0.544 33.185 32.600 0.068 0.000 1.571 585 M HN 0.197 nan 8.290 nan 0.000 0.464 586 R N 3.392 123.925 120.500 0.055 0.000 2.437 586 R HA 0.591 4.933 4.340 0.002 0.000 0.310 586 R C -1.025 175.307 176.300 0.054 0.000 0.955 586 R CA -0.734 55.398 56.100 0.054 0.000 0.851 586 R CB 1.753 32.077 30.300 0.040 0.000 1.161 586 R HN 0.624 nan 8.270 nan 0.000 0.446 587 V N 0.365 120.320 119.914 0.069 0.000 2.919 587 V HA 0.569 4.691 4.120 0.002 0.000 0.316 587 V C -0.093 176.038 176.094 0.062 0.000 1.077 587 V CA -0.727 61.615 62.300 0.070 0.000 0.977 587 V CB 2.101 34.000 31.823 0.126 0.000 1.039 587 V HN 0.973 nan 8.190 nan 0.000 0.441 588 N N 0.641 119.358 118.700 0.029 0.000 1.986 588 N HA -0.019 4.723 4.740 0.002 0.000 0.227 588 N C 0.737 176.231 175.510 -0.026 0.000 1.387 588 N CA 0.369 53.430 53.050 0.017 0.000 0.810 588 N CB -0.783 37.710 38.487 0.010 0.000 1.140 588 N HN 0.758 nan 8.380 nan 0.000 0.504 589 N N 0.181 118.816 118.700 -0.108 0.000 2.459 589 N HA -0.106 4.636 4.740 0.002 0.000 0.181 589 N C -0.026 175.301 175.510 -0.304 0.000 1.046 589 N CA 0.696 53.608 53.050 -0.231 0.000 0.904 589 N CB -0.315 37.982 38.487 -0.316 0.000 0.964 589 N HN 0.346 nan 8.380 nan 0.000 0.444 590 H N 0.634 119.707 119.070 0.004 0.000 2.889 590 H HA 0.191 4.748 4.556 0.003 0.000 0.279 590 H C -0.382 174.948 175.328 0.003 0.000 1.553 590 H CA -0.526 55.524 56.048 0.002 0.000 1.593 590 H CB 0.258 30.019 29.762 -0.000 0.000 1.718 590 H HN 0.214 nan 8.280 nan 0.000 0.901 591 D N -1.034 119.461 120.400 0.160 0.000 2.357 591 D HA -0.006 4.635 4.640 0.002 0.000 0.242 591 D C 1.197 177.539 176.300 0.071 0.000 1.153 591 D CA -0.003 54.045 54.000 0.079 0.000 0.918 591 D CB 0.753 41.586 40.800 0.054 0.000 1.181 591 D HN 0.431 nan 8.370 nan 0.000 0.435 592 S N 0.555 116.282 115.700 0.045 0.000 2.419 592 S HA -0.288 4.183 4.470 0.002 0.000 0.235 592 S C 1.888 176.507 174.600 0.032 0.000 1.019 592 S CA 1.128 59.351 58.200 0.038 0.000 0.982 592 S CB -0.684 62.532 63.200 0.027 0.000 0.789 592 S HN 0.516 nan 8.310 nan 0.000 0.490 593 S N 1.572 117.286 115.700 0.023 0.000 2.335 593 S HA -0.101 4.371 4.470 0.002 0.000 0.217 593 S C 1.996 176.597 174.600 0.001 0.000 1.032 593 S CA 1.761 59.967 58.200 0.011 0.000 0.985 593 S CB -1.282 61.919 63.200 0.002 0.000 0.896 593 S HN 0.689 nan 8.310 nan 0.000 0.445 594 T N 2.871 117.418 114.554 -0.012 0.000 2.759 594 T HA -0.063 4.289 4.350 0.002 0.000 0.269 594 T C 1.729 176.411 174.700 -0.030 0.000 1.042 594 T CA 1.463 63.522 62.100 -0.068 0.000 1.140 594 T CB -0.588 68.186 68.868 -0.155 0.000 0.864 594 T HN 0.391 nan 8.240 nan 0.000 0.455 595 N N 1.207 119.936 118.700 0.048 0.000 2.058 595 N HA -0.039 4.703 4.740 0.002 0.000 0.191 595 N C 2.268 177.812 175.510 0.057 0.000 1.037 595 N CA 1.466 54.567 53.050 0.085 0.000 0.848 595 N CB -1.002 37.540 38.487 0.092 0.000 1.021 595 N HN 0.493 nan 8.380 nan 0.000 0.422 596 G N 1.019 109.844 108.800 0.042 0.000 2.432 596 G HA2 -0.146 3.816 3.960 0.002 0.000 0.219 596 G HA3 -0.146 3.816 3.960 0.002 0.000 0.219 596 G C 1.687 176.613 174.900 0.044 0.000 1.135 596 G CA 0.382 45.505 45.100 0.040 0.000 0.767 596 G HN 0.220 nan 8.290 nan 0.000 0.550 597 L N -0.202 121.038 121.223 0.029 0.000 2.072 597 L HA 0.121 4.463 4.340 0.002 0.000 0.205 597 L C 2.775 179.681 176.870 0.060 0.000 1.079 597 L CA 0.506 55.365 54.840 0.031 0.000 0.752 597 L CB -0.242 41.810 42.059 -0.011 0.000 0.906 597 L HN 0.166 nan 8.230 nan 0.000 0.436 598 I N -0.051 120.540 120.570 0.035 0.000 2.315 598 I HA -0.244 3.928 4.170 0.002 0.000 0.248 598 I C 2.080 178.288 176.117 0.151 0.000 1.117 598 I CA 0.877 62.217 61.300 0.066 0.000 1.404 598 I CB -0.348 37.668 38.000 0.026 0.000 1.071 598 I HN 0.316 nan 8.210 nan 0.000 0.419 599 N N 0.706 119.471 118.700 0.109 0.000 2.120 599 N HA -0.195 4.546 4.740 0.002 0.000 0.188 599 N C 1.826 177.398 175.510 0.105 0.000 1.024 599 N CA 1.377 54.486 53.050 0.100 0.000 0.852 599 N CB -0.340 38.189 38.487 0.070 0.000 1.003 599 N HN 0.326 nan 8.380 nan 0.000 0.424 600 M N -0.750 118.914 119.600 0.107 0.000 2.175 600 M HA -0.102 4.380 4.480 0.002 0.000 0.264 600 M C 1.819 178.194 176.300 0.125 0.000 1.063 600 M CA 1.217 56.575 55.300 0.096 0.000 1.119 600 M CB -0.066 32.585 32.600 0.085 0.000 1.377 600 M HN 0.078 nan 8.290 nan 0.000 0.415 601 F N 1.332 121.291 119.950 0.015 0.000 2.075 601 F HA -0.232 4.297 4.527 0.002 0.000 0.297 601 F C 1.858 177.672 175.800 0.023 0.000 1.113 601 F CA 1.848 59.856 58.000 0.012 0.000 1.218 601 F CB -0.512 38.490 39.000 0.003 0.000 0.984 601 F HN 0.217 nan 8.300 nan 0.000 0.472 602 N N 0.600 119.408 118.700 0.179 0.000 2.289 602 N HA -0.198 4.543 4.740 0.002 0.000 0.184 602 N C 1.833 177.346 175.510 0.004 0.000 1.016 602 N CA 1.314 54.409 53.050 0.075 0.000 0.872 602 N CB -0.538 38.036 38.487 0.145 0.000 0.973 602 N HN 0.578 nan 8.380 nan 0.000 0.433 603 E N 0.266 120.478 120.200 0.019 0.000 2.072 603 E HA -0.044 4.308 4.350 0.002 0.000 0.190 603 E C 0.740 177.359 176.600 0.031 0.000 0.982 603 E CA 0.729 57.141 56.400 0.020 0.000 0.803 603 E CB 0.152 29.869 29.700 0.028 0.000 0.755 603 E HN 0.274 nan 8.360 nan 0.000 0.453 604 L N 0.429 121.652 121.223 0.000 0.000 2.857 604 L HA 0.161 4.502 4.340 0.002 0.000 0.249 604 L C 1.742 178.535 176.870 -0.128 0.000 1.172 604 L CA -0.038 54.836 54.840 0.057 0.000 0.980 604 L CB 0.834 42.904 42.059 0.018 0.000 1.299 604 L HN 0.025 nan 8.230 nan 0.000 0.535 605 S N -1.784 113.755 115.700 -0.268 0.000 2.489 605 S HA -0.081 4.390 4.470 0.002 0.000 0.228 605 S C 1.184 175.591 174.600 -0.322 0.000 0.995 605 S CA -0.219 57.702 58.200 -0.464 0.000 0.934 605 S CB -0.717 62.055 63.200 -0.713 0.000 0.771 605 S HN 0.582 nan 8.310 nan 0.000 0.522 606 H N 0.000 118.981 119.070 -0.148 0.000 2.539 606 H HA 0.000 4.558 4.556 0.003 0.000 0.296 606 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 606 H CB 0.000 29.723 29.762 -0.064 0.000 1.292 606 H HN 0.000 nan 8.280 nan 0.000 0.496