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 1sqq_1_C DATA FIRST_RESID 2 DATA SEQUENCE TNIRKSHPLM KIVNNAFIDL PAPSNISSWW NFGSLLGICL ILQILTGLFL DATA SEQUENCE AMHYTSDTTT AFSSVTHICR DVNYGWIIRY MHANGASMFF ICLYMHVGRG DATA SEQUENCE LYYGSYTFLE TWNIGVILLL TVMATAFMGY VLPWGQMSFW GATVITNLLS DATA SEQUENCE AIPYIGTNLV EWIWGGFSVD KATLTRFFAF HFILPFIIMA IAMVHLLFLH DATA SEQUENCE ETGSNNPTGI SSDVDKIPFH PYYTIKDILG ALLLILALML LVLFAPDLLG DATA SEQUENCE DPDNYTPANP LNTPPHIKPE WYFLFAYAIL RSIPNKLGGV LALAFSILIL DATA SEQUENCE ALIPLLHTSK QRSMMFRPLS QCLFWALVAD LLTLTWIGGQ PVEHPYITIG DATA SEQUENCE QLASVLYFLL ILVLMPTAGT IENKLLKW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.005 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 N N 2.229 120.933 118.700 0.006 0.000 2.406 3 N HA 0.230 4.970 4.740 -0.000 0.000 0.251 3 N C 1.447 176.961 175.510 0.007 0.000 1.069 3 N CA -0.510 52.544 53.050 0.005 0.000 0.947 3 N CB 0.358 38.849 38.487 0.008 0.000 1.111 3 N HN 0.605 nan 8.380 nan 0.000 0.497 4 I N 2.409 122.980 120.570 0.001 0.000 2.761 4 I HA 0.016 4.186 4.170 -0.000 0.000 0.261 4 I C 1.653 177.781 176.117 0.018 0.000 1.198 4 I CA 0.978 62.283 61.300 0.009 0.000 1.482 4 I CB -0.711 37.282 38.000 -0.012 0.000 1.100 4 I HN 0.615 nan 8.210 nan 0.000 0.445 5 R N 1.464 121.962 120.500 -0.003 0.000 2.196 5 R HA -0.240 4.100 4.340 -0.000 0.000 0.259 5 R C 2.217 178.527 176.300 0.017 0.000 1.154 5 R CA 2.558 58.658 56.100 0.001 0.000 0.976 5 R CB -0.050 30.247 30.300 -0.005 0.000 0.888 5 R HN 0.521 nan 8.270 nan 0.000 0.453 6 K N -1.225 119.186 120.400 0.019 0.000 2.128 6 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 6 K C 2.160 178.771 176.600 0.019 0.000 1.050 6 K CA 1.400 57.696 56.287 0.015 0.000 0.966 6 K CB 0.211 32.718 32.500 0.012 0.000 0.759 6 K HN 0.223 nan 8.250 nan 0.000 0.454 7 S N -0.151 115.570 115.700 0.034 0.000 2.441 7 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 7 S C 0.818 175.444 174.600 0.043 0.000 1.043 7 S CA -0.010 58.208 58.200 0.030 0.000 0.948 7 S CB -0.484 62.734 63.200 0.030 0.000 0.810 7 S HN 0.343 nan 8.310 nan 0.000 0.504 8 H N 4.248 123.302 119.070 -0.027 0.000 2.848 8 H HA 0.287 4.843 4.556 -0.000 0.000 0.317 8 H C -2.026 173.281 175.328 -0.036 0.000 1.046 8 H CA -1.255 54.776 56.048 -0.029 0.000 1.470 8 H CB 0.835 30.580 29.762 -0.029 0.000 1.483 8 H HN -0.039 nan 8.280 nan 0.000 0.548 9 P HA -0.215 nan 4.420 nan 0.000 0.216 9 P C 1.636 178.784 177.300 -0.253 0.000 1.153 9 P CA 1.139 64.049 63.100 -0.316 0.000 0.858 9 P CB 0.250 31.763 31.700 -0.311 0.000 0.789 10 L N -2.154 118.867 121.223 -0.337 0.000 2.005 10 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 10 L C 2.487 179.366 176.870 0.015 0.000 1.072 10 L CA 1.750 56.538 54.840 -0.086 0.000 0.744 10 L CB -0.462 41.623 42.059 0.044 0.000 0.895 10 L HN -0.015 nan 8.230 nan 0.000 0.433 11 M N -0.785 118.945 119.600 0.216 0.000 2.099 11 M HA -0.244 4.236 4.480 -0.000 0.000 0.262 11 M C 2.126 178.426 176.300 0.001 0.000 1.067 11 M CA 1.465 56.828 55.300 0.105 0.000 1.124 11 M CB -0.244 32.431 32.600 0.126 0.000 1.353 11 M HN 0.069 nan 8.290 nan 0.000 0.410 12 K N 0.612 121.021 120.400 0.015 0.000 2.113 12 K HA -0.317 4.003 4.320 -0.000 0.000 0.224 12 K C 1.615 178.172 176.600 -0.071 0.000 0.975 12 K CA 2.500 58.769 56.287 -0.031 0.000 0.973 12 K CB -0.513 31.963 32.500 -0.038 0.000 0.867 12 K HN 0.270 nan 8.250 nan 0.000 0.470 13 I N 0.739 121.252 120.570 -0.094 0.000 2.151 13 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 13 I C 2.532 178.507 176.117 -0.236 0.000 1.080 13 I CA 1.273 62.493 61.300 -0.134 0.000 1.339 13 I CB -0.933 36.989 38.000 -0.129 0.000 1.039 13 I HN 0.173 nan 8.210 nan 0.000 0.409 14 V N 1.209 120.949 119.914 -0.291 0.000 2.427 14 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 14 V C 2.269 178.145 176.094 -0.363 0.000 1.051 14 V CA 2.111 64.101 62.300 -0.517 0.000 1.048 14 V CB -0.919 30.682 31.823 -0.369 0.000 0.666 14 V HN 0.449 nan 8.190 nan 0.000 0.456 15 N N 0.860 119.457 118.700 -0.171 0.000 2.142 15 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 15 N C 1.504 176.977 175.510 -0.061 0.000 1.023 15 N CA 1.645 54.649 53.050 -0.076 0.000 0.852 15 N CB -0.290 38.175 38.487 -0.037 0.000 0.998 15 N HN 0.439 nan 8.380 nan 0.000 0.424 16 N N -1.007 117.645 118.700 -0.081 0.000 2.520 16 N HA 0.050 4.790 4.740 -0.000 0.000 0.185 16 N C 0.640 176.098 175.510 -0.086 0.000 1.068 16 N CA 0.925 53.937 53.050 -0.063 0.000 0.911 16 N CB 0.136 38.600 38.487 -0.038 0.000 0.961 16 N HN 0.423 nan 8.380 nan 0.000 0.446 17 A N -1.506 121.262 122.820 -0.087 0.000 2.009 17 A HA 0.272 4.592 4.320 -0.000 0.000 0.197 17 A C 0.675 178.367 177.584 0.181 0.000 1.471 17 A CA 0.074 52.150 52.037 0.065 0.000 0.973 17 A CB 0.255 19.268 19.000 0.022 0.000 1.020 17 A HN 0.144 nan 8.150 nan 0.000 0.476 18 F N -0.383 119.453 119.950 -0.190 0.000 2.752 18 F HA 0.352 4.879 4.527 -0.000 0.000 0.310 18 F C 1.569 177.393 175.800 0.040 0.000 1.097 18 F CA -0.741 57.111 58.000 -0.246 0.000 1.238 18 F CB 0.010 38.958 39.000 -0.087 0.000 1.061 18 F HN 0.072 nan 8.300 nan 0.000 0.591 19 I N -0.537 120.156 120.570 0.204 0.000 2.899 19 I HA 0.109 4.279 4.170 -0.000 0.000 0.257 19 I C 1.015 177.282 176.117 0.249 0.000 1.115 19 I CA 0.956 62.394 61.300 0.231 0.000 1.451 19 I CB -0.589 37.476 38.000 0.107 0.000 1.251 19 I HN -0.071 nan 8.210 nan 0.000 0.456 20 D N -0.007 120.484 120.400 0.151 0.000 2.448 20 D HA 0.169 4.809 4.640 -0.000 0.000 0.256 20 D C 0.762 177.120 176.300 0.096 0.000 1.108 20 D CA -0.250 53.822 54.000 0.121 0.000 0.848 20 D CB 0.671 41.514 40.800 0.071 0.000 1.281 20 D HN -0.035 nan 8.370 nan 0.000 0.509 21 L N 3.863 125.118 121.223 0.053 0.000 3.409 21 L HA -0.102 4.238 4.340 -0.000 0.000 0.366 21 L C -2.248 174.693 176.870 0.118 0.000 0.947 21 L CA 0.033 54.887 54.840 0.022 0.000 0.866 21 L CB -0.157 41.869 42.059 -0.056 0.000 1.397 21 L HN -0.085 nan 8.230 nan 0.000 0.622 22 P HA 0.200 nan 4.420 nan 0.000 0.270 22 P C -0.773 176.597 177.300 0.116 0.000 1.242 22 P CA 0.053 63.214 63.100 0.102 0.000 0.768 22 P CB 0.941 32.676 31.700 0.059 0.000 0.820 23 A N 6.205 129.140 122.820 0.193 0.000 2.330 23 A HA 0.808 5.128 4.320 -0.000 0.000 0.329 23 A C -2.627 175.038 177.584 0.135 0.000 1.135 23 A CA -2.275 49.873 52.037 0.185 0.000 0.817 23 A CB 0.468 19.656 19.000 0.313 0.000 1.269 23 A HN 0.269 nan 8.150 nan 0.000 0.469 24 P HA 0.143 nan 4.420 nan 0.000 0.272 24 P C 0.603 177.905 177.300 0.004 0.000 1.230 24 P CA -0.061 63.022 63.100 -0.028 0.000 0.788 24 P CB 0.660 32.273 31.700 -0.146 0.000 0.949 25 S N -0.325 115.342 115.700 -0.055 0.000 2.607 25 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 25 S C 0.996 175.534 174.600 -0.104 0.000 0.969 25 S CA 0.844 58.984 58.200 -0.100 0.000 0.927 25 S CB -0.854 62.278 63.200 -0.114 0.000 0.772 25 S HN 0.560 nan 8.310 nan 0.000 0.533 26 N N 0.163 118.821 118.700 -0.070 0.000 1.944 26 N HA 0.144 4.884 4.740 -0.000 0.000 0.255 26 N C -0.197 175.167 175.510 -0.243 0.000 1.272 26 N CA -0.031 52.933 53.050 -0.143 0.000 0.783 26 N CB 0.157 38.545 38.487 -0.165 0.000 1.379 26 N HN 0.496 nan 8.380 nan 0.000 0.517 27 I N 1.341 121.702 120.570 -0.347 0.000 2.575 27 I HA 0.437 4.607 4.170 -0.000 0.000 0.285 27 I C 0.774 176.736 176.117 -0.259 0.000 1.085 27 I CA -0.714 60.137 61.300 -0.748 0.000 1.403 27 I CB 1.312 38.548 38.000 -1.273 0.000 1.409 27 I HN 0.133 nan 8.210 nan 0.000 0.557 28 S N 2.988 118.644 115.700 -0.074 0.000 2.719 28 S HA 0.327 4.797 4.470 -0.000 0.000 0.285 28 S C 0.991 175.788 174.600 0.327 0.000 1.137 28 S CA -0.333 57.989 58.200 0.204 0.000 1.012 28 S CB 1.331 64.731 63.200 0.334 0.000 1.134 28 S HN 0.697 nan 8.310 nan 0.000 0.544 29 S N -0.193 115.617 115.700 0.183 0.000 2.419 29 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 29 S C 1.043 175.662 174.600 0.032 0.000 1.019 29 S CA 1.359 59.572 58.200 0.021 0.000 0.982 29 S CB -0.645 62.472 63.200 -0.139 0.000 0.789 29 S HN 0.753 nan 8.310 nan 0.000 0.490 30 W N 0.373 121.901 121.300 0.380 0.000 2.632 30 W HA 0.021 4.681 4.660 -0.000 0.000 0.248 30 W C 1.652 178.274 176.519 0.172 0.000 1.259 30 W CA -0.315 57.249 57.345 0.364 0.000 1.288 30 W CB -0.327 29.286 29.460 0.256 0.000 1.136 30 W HN 0.392 nan 8.180 nan 0.000 0.640 31 W N -0.021 121.417 121.300 0.230 0.000 2.905 31 W HA -0.008 4.652 4.660 -0.000 0.000 0.251 31 W C 1.408 177.986 176.519 0.098 0.000 1.305 31 W CA 0.481 57.909 57.345 0.138 0.000 1.465 31 W CB -0.454 29.002 29.460 -0.007 0.000 1.122 31 W HN -0.022 nan 8.180 nan 0.000 0.659 32 N N 0.163 118.909 118.700 0.075 0.000 2.457 32 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 32 N C 1.208 176.566 175.510 -0.253 0.000 1.050 32 N CA 0.762 53.730 53.050 -0.136 0.000 0.906 32 N CB -0.413 37.890 38.487 -0.308 0.000 0.968 32 N HN 0.069 nan 8.380 nan 0.000 0.445 33 F N 1.273 121.300 119.950 0.128 0.000 2.451 33 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 33 F C 2.480 178.293 175.800 0.021 0.000 1.101 33 F CA 0.465 58.527 58.000 0.103 0.000 1.436 33 F CB -0.746 38.369 39.000 0.192 0.000 1.074 33 F HN 0.012 nan 8.300 nan 0.000 0.553 34 G N 0.173 109.127 108.800 0.257 0.000 2.480 34 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 34 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 34 G C 1.845 176.756 174.900 0.018 0.000 1.200 34 G CA 1.304 46.507 45.100 0.171 0.000 0.782 34 G HN 0.433 nan 8.290 nan 0.000 0.554 35 S N 0.781 116.489 115.700 0.014 0.000 2.370 35 S HA -0.039 4.431 4.470 -0.000 0.000 0.226 35 S C 2.343 176.872 174.600 -0.119 0.000 1.033 35 S CA 1.338 59.505 58.200 -0.055 0.000 1.011 35 S CB -0.459 62.725 63.200 -0.027 0.000 0.852 35 S HN 0.273 nan 8.310 nan 0.000 0.457 36 L N 0.561 121.703 121.223 -0.135 0.000 2.217 36 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 36 L C 2.496 179.227 176.870 -0.231 0.000 1.107 36 L CA 0.597 55.339 54.840 -0.162 0.000 0.783 36 L CB -0.569 41.389 42.059 -0.167 0.000 0.919 36 L HN 0.286 nan 8.230 nan 0.000 0.442 37 L N -0.443 120.624 121.223 -0.261 0.000 2.017 37 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 37 L C 2.700 179.271 176.870 -0.497 0.000 1.073 37 L CA 1.514 56.076 54.840 -0.463 0.000 0.745 37 L CB -1.170 40.663 42.059 -0.376 0.000 0.894 37 L HN 0.292 nan 8.230 nan 0.000 0.432 38 G N 0.393 109.027 108.800 -0.278 0.000 2.446 38 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 38 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 38 G C 1.552 176.327 174.900 -0.208 0.000 1.168 38 G CA 0.824 45.803 45.100 -0.202 0.000 0.771 38 G HN 0.230 nan 8.290 nan 0.000 0.551 39 I N 0.651 121.102 120.570 -0.199 0.000 2.118 39 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 39 I C 2.942 178.926 176.117 -0.223 0.000 1.070 39 I CA 1.162 62.360 61.300 -0.170 0.000 1.327 39 I CB -0.965 36.952 38.000 -0.137 0.000 1.034 39 I HN 0.206 nan 8.210 nan 0.000 0.405 40 C N 0.575 119.655 119.300 -0.367 0.000 2.413 40 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 40 C C 2.880 177.580 174.990 -0.482 0.000 1.248 40 C CA 0.413 59.141 59.018 -0.482 0.000 1.742 40 C CB -1.079 26.169 27.740 -0.820 0.000 2.017 40 C HN 0.496 nan 8.230 nan 0.000 0.481 41 L N 1.301 122.181 121.223 -0.572 0.000 2.012 41 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 41 L C 2.408 179.227 176.870 -0.085 0.000 1.073 41 L CA 2.483 57.176 54.840 -0.246 0.000 0.748 41 L CB -0.511 41.447 42.059 -0.168 0.000 0.891 41 L HN 0.523 nan 8.230 nan 0.000 0.431 42 I N -2.894 117.624 120.570 -0.085 0.000 2.617 42 I HA -0.193 3.977 4.170 -0.000 0.000 0.256 42 I C 2.345 178.464 176.117 0.004 0.000 1.167 42 I CA 1.001 62.292 61.300 -0.014 0.000 1.469 42 I CB -0.282 37.718 38.000 0.000 0.000 1.098 42 I HN 0.168 nan 8.210 nan 0.000 0.436 43 L N 0.483 121.691 121.223 -0.026 0.000 2.072 43 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 43 L C 2.642 179.549 176.870 0.062 0.000 1.079 43 L CA 1.312 56.153 54.840 0.001 0.000 0.752 43 L CB -0.473 41.569 42.059 -0.029 0.000 0.906 43 L HN 0.216 nan 8.230 nan 0.000 0.436 44 Q N 0.244 120.082 119.800 0.064 0.000 2.045 44 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 44 Q C 2.295 178.396 176.000 0.169 0.000 0.991 44 Q CA 2.357 58.250 55.803 0.150 0.000 0.851 44 Q CB -0.606 28.210 28.738 0.130 0.000 0.911 44 Q HN 0.600 nan 8.270 nan 0.000 0.418 45 I N 0.338 120.945 120.570 0.061 0.000 2.163 45 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 45 I C 2.310 178.481 176.117 0.090 0.000 1.085 45 I CA 1.064 62.383 61.300 0.030 0.000 1.347 45 I CB -0.207 37.824 38.000 0.051 0.000 1.044 45 I HN 0.125 nan 8.210 nan 0.000 0.408 46 L N -0.319 120.974 121.223 0.117 0.000 2.156 46 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 46 L C 2.665 179.654 176.870 0.199 0.000 1.095 46 L CA 1.700 56.644 54.840 0.173 0.000 0.770 46 L CB -0.729 41.393 42.059 0.105 0.000 0.914 46 L HN 0.446 nan 8.230 nan 0.000 0.439 47 T N -4.102 110.525 114.554 0.122 0.000 2.937 47 T HA -0.017 4.333 4.350 -0.000 0.000 0.260 47 T C 1.978 176.644 174.700 -0.058 0.000 1.051 47 T CA 0.692 62.844 62.100 0.086 0.000 1.141 47 T CB -0.652 68.295 68.868 0.130 0.000 0.879 47 T HN 0.313 nan 8.240 nan 0.000 0.459 48 G N 1.697 110.398 108.800 -0.165 0.000 2.469 48 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 48 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 48 G C 1.444 176.208 174.900 -0.227 0.000 1.150 48 G CA 1.162 46.016 45.100 -0.410 0.000 0.763 48 G HN 0.484 nan 8.290 nan 0.000 0.561 49 L N -0.982 120.206 121.223 -0.059 0.000 2.095 49 L HA 0.300 4.640 4.340 -0.000 0.000 0.204 49 L C 2.404 179.249 176.870 -0.041 0.000 1.080 49 L CA 1.174 55.981 54.840 -0.054 0.000 0.759 49 L CB -0.296 41.773 42.059 0.017 0.000 0.914 49 L HN 0.174 nan 8.230 nan 0.000 0.439 50 F N -1.431 118.508 119.950 -0.018 0.000 2.407 50 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 50 F C 1.992 177.834 175.800 0.071 0.000 1.097 50 F CA 0.540 58.562 58.000 0.036 0.000 1.422 50 F CB -0.391 38.618 39.000 0.015 0.000 1.067 50 F HN 0.068 nan 8.300 nan 0.000 0.539 51 L N -0.133 121.162 121.223 0.120 0.000 2.072 51 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 51 L C 2.525 179.474 176.870 0.132 0.000 1.079 51 L CA 1.722 56.596 54.840 0.056 0.000 0.752 51 L CB -1.383 40.593 42.059 -0.138 0.000 0.906 51 L HN 0.081 nan 8.230 nan 0.000 0.436 52 A N -1.486 121.401 122.820 0.111 0.000 2.119 52 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 52 A C 2.154 179.866 177.584 0.213 0.000 1.153 52 A CA 1.033 53.243 52.037 0.289 0.000 0.692 52 A CB -0.594 18.606 19.000 0.333 0.000 0.799 52 A HN 0.411 nan 8.150 nan 0.000 0.458 53 M N -1.289 118.330 119.600 0.031 0.000 2.700 53 M HA -0.061 4.419 4.480 -0.000 0.000 0.249 53 M C 1.143 177.195 176.300 -0.414 0.000 1.082 53 M CA 0.954 56.124 55.300 -0.216 0.000 1.077 53 M CB -0.076 32.296 32.600 -0.380 0.000 1.477 53 M HN 0.513 nan 8.290 nan 0.000 0.529 54 H N -3.697 115.418 119.070 0.074 0.000 2.721 54 H HA 0.128 4.684 4.556 -0.000 0.000 0.184 54 H C -0.328 175.045 175.328 0.075 0.000 0.894 54 H CA -0.325 55.753 56.048 0.049 0.000 0.856 54 H CB 0.068 29.819 29.762 -0.019 0.000 0.988 54 H HN 0.232 nan 8.280 nan 0.000 0.520 55 Y N 3.190 123.524 120.300 0.056 0.000 2.683 55 Y HA 0.152 4.702 4.550 -0.000 0.000 0.340 55 Y C 0.727 176.545 175.900 -0.136 0.000 1.245 55 Y CA 1.259 59.310 58.100 -0.080 0.000 1.485 55 Y CB 0.686 39.034 38.460 -0.186 0.000 1.328 55 Y HN 0.081 nan 8.280 nan 0.000 0.603 56 T N 2.162 116.040 114.554 -1.128 0.000 2.893 56 T HA 0.310 4.660 4.350 -0.000 0.000 0.293 56 T C -0.031 173.772 174.700 -1.494 0.000 1.027 56 T CA -0.315 61.167 62.100 -1.031 0.000 0.988 56 T CB 1.001 69.595 68.868 -0.457 0.000 1.043 56 T HN 0.672 nan 8.240 nan 0.000 0.461 57 S N 2.021 117.154 115.700 -0.944 0.000 2.685 57 S HA 0.254 4.724 4.470 -0.000 0.000 0.240 57 S C -0.098 174.289 174.600 -0.355 0.000 0.967 57 S CA -0.566 57.291 58.200 -0.572 0.000 1.009 57 S CB -0.539 62.530 63.200 -0.219 0.000 0.776 57 S HN 0.790 nan 8.310 nan 0.000 0.467 58 D N 0.331 120.504 120.400 -0.379 0.000 2.278 58 D HA 0.391 5.031 4.640 -0.000 0.000 0.245 58 D C 1.109 177.228 176.300 -0.302 0.000 1.052 58 D CA -0.330 53.496 54.000 -0.290 0.000 0.834 58 D CB 1.757 42.430 40.800 -0.211 0.000 1.194 58 D HN -0.087 nan 8.370 nan 0.000 0.481 59 T N 1.346 115.698 114.554 -0.337 0.000 2.653 59 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 59 T C 1.777 176.385 174.700 -0.154 0.000 1.037 59 T CA 2.543 64.422 62.100 -0.369 0.000 1.159 59 T CB -0.438 68.289 68.868 -0.234 0.000 0.859 59 T HN 0.716 nan 8.240 nan 0.000 0.449 60 T N 0.898 115.394 114.554 -0.096 0.000 2.588 60 T HA -0.148 4.202 4.350 -0.000 0.000 0.261 60 T C 2.098 176.789 174.700 -0.014 0.000 1.069 60 T CA 2.463 64.544 62.100 -0.033 0.000 1.172 60 T CB -0.929 67.914 68.868 -0.041 0.000 0.863 60 T HN 0.545 nan 8.240 nan 0.000 0.408 61 T N -0.162 114.349 114.554 -0.072 0.000 3.085 61 T HA 0.481 4.831 4.350 -0.000 0.000 0.263 61 T C 2.202 176.867 174.700 -0.059 0.000 1.127 61 T CA 0.805 62.866 62.100 -0.064 0.000 1.103 61 T CB -0.612 68.186 68.868 -0.116 0.000 0.921 61 T HN 0.541 nan 8.240 nan 0.000 0.510 62 A N 1.895 124.666 122.820 -0.083 0.000 1.849 62 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 62 A C 1.908 179.587 177.584 0.158 0.000 1.202 62 A CA 1.507 53.512 52.037 -0.053 0.000 0.629 62 A CB -1.395 17.569 19.000 -0.060 0.000 0.834 62 A HN 0.436 nan 8.150 nan 0.000 0.447 63 F N 0.772 120.795 119.950 0.121 0.000 2.063 63 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 63 F C 2.859 178.707 175.800 0.081 0.000 1.109 63 F CA 2.183 60.253 58.000 0.117 0.000 1.212 63 F CB -0.333 38.743 39.000 0.127 0.000 0.973 63 F HN 0.214 nan 8.300 nan 0.000 0.480 64 S N -0.941 114.927 115.700 0.280 0.000 2.399 64 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 64 S C 2.159 176.829 174.600 0.116 0.000 1.022 64 S CA 1.370 59.679 58.200 0.182 0.000 0.983 64 S CB -0.455 62.817 63.200 0.119 0.000 0.803 64 S HN 0.604 nan 8.310 nan 0.000 0.480 65 S N 0.283 116.036 115.700 0.089 0.000 2.421 65 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 65 S C 1.828 176.511 174.600 0.138 0.000 1.035 65 S CA 0.682 58.966 58.200 0.139 0.000 0.953 65 S CB -0.553 62.661 63.200 0.023 0.000 0.810 65 S HN 0.296 nan 8.310 nan 0.000 0.497 66 V N 2.313 122.269 119.914 0.071 0.000 2.287 66 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 66 V C 3.024 179.076 176.094 -0.071 0.000 1.053 66 V CA 2.373 64.655 62.300 -0.029 0.000 1.027 66 V CB -1.526 30.203 31.823 -0.156 0.000 0.646 66 V HN 0.709 nan 8.190 nan 0.000 0.447 67 T N -1.016 113.498 114.554 -0.068 0.000 2.737 67 T HA -0.264 4.086 4.350 -0.000 0.000 0.265 67 T C 1.871 176.622 174.700 0.085 0.000 1.038 67 T CA 1.798 63.900 62.100 0.003 0.000 1.144 67 T CB -0.495 68.396 68.868 0.038 0.000 0.866 67 T HN 0.751 nan 8.240 nan 0.000 0.434 68 H N 0.264 119.340 119.070 0.010 0.000 2.273 68 H HA -0.205 4.351 4.556 -0.000 0.000 0.284 68 H C 2.264 177.584 175.328 -0.014 0.000 1.113 68 H CA 2.502 58.555 56.048 0.009 0.000 1.169 68 H CB -0.499 29.273 29.762 0.016 0.000 1.349 68 H HN 0.453 nan 8.280 nan 0.000 0.484 69 I N 0.282 120.719 120.570 -0.220 0.000 2.118 69 I HA -0.405 3.765 4.170 -0.000 0.000 0.241 69 I C 3.108 179.132 176.117 -0.155 0.000 1.070 69 I CA 1.724 62.845 61.300 -0.298 0.000 1.327 69 I CB -0.340 37.552 38.000 -0.180 0.000 1.034 69 I HN 0.464 nan 8.210 nan 0.000 0.405 70 C N 0.072 119.337 119.300 -0.059 0.000 2.446 70 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 70 C C 2.847 177.897 174.990 0.100 0.000 1.275 70 C CA 0.546 59.586 59.018 0.037 0.000 1.727 70 C CB -1.235 26.530 27.740 0.042 0.000 2.010 70 C HN 0.410 nan 8.230 nan 0.000 0.486 71 R N 0.741 121.281 120.500 0.067 0.000 2.055 71 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 71 R C 1.566 177.904 176.300 0.063 0.000 1.135 71 R CA 1.333 57.477 56.100 0.074 0.000 0.959 71 R CB -0.284 30.070 30.300 0.090 0.000 0.854 71 R HN 0.504 nan 8.270 nan 0.000 0.431 72 D N -0.148 120.284 120.400 0.054 0.000 2.369 72 D HA 0.045 4.685 4.640 -0.000 0.000 0.231 72 D C 0.324 176.609 176.300 -0.024 0.000 0.967 72 D CA 0.467 54.503 54.000 0.060 0.000 0.905 72 D CB 0.236 41.159 40.800 0.204 0.000 1.044 72 D HN -0.131 nan 8.370 nan 0.000 0.487 73 V N 2.818 122.639 119.914 -0.154 0.000 2.488 73 V HA 0.089 4.209 4.120 -0.000 0.000 0.277 73 V C -0.175 175.828 176.094 -0.152 0.000 1.046 73 V CA -0.561 61.584 62.300 -0.257 0.000 0.986 73 V CB 0.635 32.078 31.823 -0.634 0.000 0.989 73 V HN 0.081 nan 8.190 nan 0.000 0.475 74 N N 4.566 123.216 118.700 -0.084 0.000 2.475 74 N HA 0.294 5.034 4.740 -0.000 0.000 0.267 74 N C -0.252 175.267 175.510 0.015 0.000 1.169 74 N CA -0.463 52.556 53.050 -0.053 0.000 0.947 74 N CB -0.163 38.337 38.487 0.023 0.000 1.061 74 N HN 0.686 nan 8.380 nan 0.000 0.466 75 Y N -0.908 119.297 120.300 -0.158 0.000 3.617 75 Y HA -0.287 4.263 4.550 -0.000 0.000 0.215 75 Y C 1.774 177.372 175.900 -0.503 0.000 1.178 75 Y CA 0.422 58.247 58.100 -0.460 0.000 1.517 75 Y CB -1.872 36.352 38.460 -0.392 0.000 1.457 75 Y HN 0.840 nan 8.280 nan 0.000 0.615 76 G N 0.627 109.299 108.800 -0.214 0.000 2.404 76 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.215 76 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.215 76 G C 1.404 176.172 174.900 -0.219 0.000 1.174 76 G CA 0.835 45.811 45.100 -0.206 0.000 0.780 76 G HN 0.804 nan 8.290 nan 0.000 0.537 77 W N 2.362 123.562 121.300 -0.167 0.000 2.304 77 W HA -0.203 4.457 4.660 -0.000 0.000 0.315 77 W C 2.101 178.461 176.519 -0.264 0.000 1.233 77 W CA 1.425 58.605 57.345 -0.274 0.000 1.261 77 W CB -1.215 28.177 29.460 -0.113 0.000 1.150 77 W HN 0.368 nan 8.180 nan 0.000 0.494 78 I N 0.307 120.456 120.570 -0.702 0.000 2.179 78 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 78 I C 2.626 178.608 176.117 -0.226 0.000 1.088 78 I CA 1.822 62.843 61.300 -0.464 0.000 1.357 78 I CB -1.267 36.318 38.000 -0.692 0.000 1.051 78 I HN -0.153 nan 8.210 nan 0.000 0.409 79 I N 0.349 120.761 120.570 -0.264 0.000 2.335 79 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 79 I C 2.833 178.903 176.117 -0.077 0.000 1.129 79 I CA 1.178 62.387 61.300 -0.151 0.000 1.402 79 I CB -0.443 37.471 38.000 -0.144 0.000 1.069 79 I HN 0.260 nan 8.210 nan 0.000 0.424 80 R N 0.544 120.948 120.500 -0.161 0.000 2.061 80 R HA -0.171 4.169 4.340 -0.000 0.000 0.230 80 R C 2.298 178.598 176.300 -0.001 0.000 1.140 80 R CA 1.994 57.997 56.100 -0.161 0.000 0.940 80 R CB -0.639 29.435 30.300 -0.377 0.000 0.839 80 R HN 0.271 nan 8.270 nan 0.000 0.429 81 Y N 0.293 120.696 120.300 0.171 0.000 2.439 81 Y HA 0.004 4.554 4.550 -0.000 0.000 0.292 81 Y C 2.401 178.396 175.900 0.159 0.000 1.130 81 Y CA 0.552 58.763 58.100 0.186 0.000 1.254 81 Y CB -0.602 37.993 38.460 0.226 0.000 1.000 81 Y HN 0.022 nan 8.280 nan 0.000 0.554 82 M N -1.151 118.581 119.600 0.220 0.000 2.159 82 M HA -0.256 4.224 4.480 -0.000 0.000 0.263 82 M C 2.029 178.437 176.300 0.180 0.000 1.063 82 M CA 1.889 57.281 55.300 0.153 0.000 1.110 82 M CB -0.467 32.171 32.600 0.063 0.000 1.374 82 M HN 0.349 nan 8.290 nan 0.000 0.411 83 H N 0.012 119.137 119.070 0.092 0.000 2.333 83 H HA 0.041 4.597 4.556 -0.000 0.000 0.302 83 H C 1.926 177.347 175.328 0.155 0.000 1.075 83 H CA 2.117 58.225 56.048 0.100 0.000 1.348 83 H CB 0.028 29.830 29.762 0.067 0.000 1.393 83 H HN 0.297 nan 8.280 nan 0.000 0.509 84 A N 0.418 123.364 122.820 0.209 0.000 1.897 84 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 84 A C 2.121 179.834 177.584 0.216 0.000 1.181 84 A CA 1.469 53.633 52.037 0.211 0.000 0.620 84 A CB -0.291 18.892 19.000 0.305 0.000 0.821 84 A HN 0.508 nan 8.150 nan 0.000 0.443 85 N N 0.386 119.227 118.700 0.235 0.000 2.309 85 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 85 N C 1.770 177.394 175.510 0.191 0.000 1.018 85 N CA 1.191 54.380 53.050 0.231 0.000 0.876 85 N CB -0.619 38.005 38.487 0.228 0.000 0.972 85 N HN 0.486 nan 8.380 nan 0.000 0.434 86 G N 1.041 109.919 108.800 0.130 0.000 2.440 86 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 86 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 86 G C 1.690 176.662 174.900 0.120 0.000 1.154 86 G CA 1.120 46.276 45.100 0.094 0.000 0.767 86 G HN 0.411 nan 8.290 nan 0.000 0.552 87 A N 0.374 123.233 122.820 0.064 0.000 1.948 87 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 87 A C 2.674 180.299 177.584 0.068 0.000 1.177 87 A CA 2.461 54.527 52.037 0.047 0.000 0.636 87 A CB -0.583 18.423 19.000 0.010 0.000 0.815 87 A HN 0.344 nan 8.150 nan 0.000 0.449 88 S N -1.445 114.365 115.700 0.184 0.000 2.388 88 S HA -0.026 4.444 4.470 -0.000 0.000 0.223 88 S C 2.027 176.876 174.600 0.415 0.000 1.034 88 S CA 1.149 59.539 58.200 0.316 0.000 0.963 88 S CB -0.267 63.279 63.200 0.577 0.000 0.827 88 S HN 0.420 nan 8.310 nan 0.000 0.481 89 M N 0.872 120.662 119.600 0.318 0.000 2.089 89 M HA -0.118 4.362 4.480 -0.000 0.000 0.257 89 M C 1.759 178.188 176.300 0.215 0.000 1.071 89 M CA 1.432 56.882 55.300 0.250 0.000 1.096 89 M CB -1.560 31.139 32.600 0.166 0.000 1.330 89 M HN 0.317 nan 8.290 nan 0.000 0.403 90 F N -0.159 119.775 119.950 -0.027 0.000 2.120 90 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 90 F C 2.147 177.731 175.800 -0.360 0.000 1.095 90 F CA 1.544 59.422 58.000 -0.203 0.000 1.249 90 F CB -0.761 38.067 39.000 -0.287 0.000 0.995 90 F HN 0.039 nan 8.300 nan 0.000 0.480 91 F N -0.760 119.093 119.950 -0.163 0.000 2.259 91 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 91 F C 2.385 178.051 175.800 -0.223 0.000 1.088 91 F CA 0.491 58.180 58.000 -0.518 0.000 1.358 91 F CB -0.453 37.923 39.000 -1.040 0.000 1.040 91 F HN -0.120 nan 8.300 nan 0.000 0.505 92 I N -0.683 120.125 120.570 0.396 0.000 2.208 92 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 92 I C 2.384 178.598 176.117 0.161 0.000 1.097 92 I CA 1.309 62.852 61.300 0.405 0.000 1.363 92 I CB -1.234 36.981 38.000 0.359 0.000 1.051 92 I HN 0.231 nan 8.210 nan 0.000 0.413 93 C N 0.037 119.418 119.300 0.135 0.000 2.446 93 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 93 C C 2.713 177.723 174.990 0.035 0.000 1.275 93 C CA 0.006 59.118 59.018 0.157 0.000 1.727 93 C CB -0.957 26.914 27.740 0.218 0.000 2.010 93 C HN 0.400 nan 8.230 nan 0.000 0.486 94 L N 0.092 121.262 121.223 -0.088 0.000 2.013 94 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 94 L C 2.295 179.196 176.870 0.052 0.000 1.073 94 L CA 2.135 56.883 54.840 -0.154 0.000 0.753 94 L CB -1.573 40.162 42.059 -0.540 0.000 0.890 94 L HN 0.343 nan 8.230 nan 0.000 0.432 95 Y N -2.192 118.148 120.300 0.066 0.000 2.176 95 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 95 Y C 2.510 178.427 175.900 0.028 0.000 1.122 95 Y CA 0.301 58.442 58.100 0.068 0.000 1.128 95 Y CB -0.882 37.666 38.460 0.147 0.000 1.005 95 Y HN 0.037 nan 8.280 nan 0.000 0.509 96 M N -0.262 119.408 119.600 0.116 0.000 2.240 96 M HA -0.342 4.138 4.480 -0.000 0.000 0.250 96 M C 2.134 178.485 176.300 0.086 0.000 1.075 96 M CA 2.320 57.577 55.300 -0.072 0.000 1.072 96 M CB -1.425 30.606 32.600 -0.948 0.000 1.305 96 M HN 0.469 nan 8.290 nan 0.000 0.414 97 H N -1.181 117.903 119.070 0.023 0.000 2.384 97 H HA 0.073 4.629 4.556 -0.000 0.000 0.300 97 H C 1.821 177.232 175.328 0.139 0.000 1.057 97 H CA 1.355 57.479 56.048 0.126 0.000 1.370 97 H CB 0.152 30.004 29.762 0.150 0.000 1.417 97 H HN 0.119 nan 8.280 nan 0.000 0.527 98 V N 0.259 120.328 119.914 0.258 0.000 2.295 98 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 98 V C 2.709 178.942 176.094 0.232 0.000 1.049 98 V CA 1.804 64.237 62.300 0.223 0.000 1.024 98 V CB -1.153 30.779 31.823 0.183 0.000 0.648 98 V HN 0.731 nan 8.190 nan 0.000 0.447 99 G N 0.081 108.981 108.800 0.166 0.000 2.476 99 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 99 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 99 G C 1.725 176.679 174.900 0.091 0.000 1.164 99 G CA 1.056 46.243 45.100 0.145 0.000 0.768 99 G HN 0.354 nan 8.290 nan 0.000 0.560 100 R N 1.170 121.681 120.500 0.017 0.000 2.096 100 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 100 R C 2.658 178.983 176.300 0.041 0.000 1.127 100 R CA 1.829 57.910 56.100 -0.032 0.000 0.968 100 R CB -1.058 29.228 30.300 -0.023 0.000 0.861 100 R HN 0.330 nan 8.270 nan 0.000 0.440 101 G N 0.652 109.508 108.800 0.092 0.000 2.421 101 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 101 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 101 G C 1.589 176.606 174.900 0.196 0.000 1.143 101 G CA 0.148 45.359 45.100 0.185 0.000 0.784 101 G HN 0.278 nan 8.290 nan 0.000 0.541 102 L N -1.271 120.081 121.223 0.215 0.000 2.068 102 L HA 0.090 4.430 4.340 -0.000 0.000 0.204 102 L C 2.486 179.351 176.870 -0.007 0.000 1.076 102 L CA 0.889 55.833 54.840 0.172 0.000 0.753 102 L CB -0.290 41.900 42.059 0.218 0.000 0.910 102 L HN 0.285 nan 8.230 nan 0.000 0.439 103 Y N -0.713 119.312 120.300 -0.458 0.000 2.128 103 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 103 Y C 1.697 177.169 175.900 -0.713 0.000 1.154 103 Y CA 1.899 59.402 58.100 -0.994 0.000 1.149 103 Y CB -0.128 37.368 38.460 -1.605 0.000 0.976 103 Y HN 0.143 nan 8.280 nan 0.000 0.505 104 Y N -0.657 119.567 120.300 -0.127 0.000 2.468 104 Y HA 0.265 4.815 4.550 -0.000 0.000 0.268 104 Y C 1.705 177.445 175.900 -0.267 0.000 1.177 104 Y CA 0.175 58.206 58.100 -0.116 0.000 1.265 104 Y CB 0.407 38.913 38.460 0.077 0.000 1.103 104 Y HN 0.229 nan 8.280 nan 0.000 0.522 105 G N -0.496 108.129 108.800 -0.292 0.000 2.155 105 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 105 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 105 G C 1.271 175.479 174.900 -1.153 0.000 0.983 105 G CA 0.670 45.249 45.100 -0.869 0.000 0.676 105 G HN 0.363 nan 8.290 nan 0.000 0.528 106 S N -0.393 114.929 115.700 -0.630 0.000 2.440 106 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 106 S C 1.902 176.185 174.600 -0.527 0.000 1.010 106 S CA 1.765 59.658 58.200 -0.512 0.000 0.972 106 S CB -0.448 62.680 63.200 -0.120 0.000 0.774 106 S HN 0.976 nan 8.310 nan 0.000 0.501 107 Y N 1.727 121.721 120.300 -0.510 0.000 2.651 107 Y HA -0.060 4.490 4.550 -0.000 0.000 0.296 107 Y C 2.219 177.824 175.900 -0.491 0.000 1.150 107 Y CA 0.922 58.525 58.100 -0.828 0.000 1.348 107 Y CB -1.806 35.540 38.460 -1.855 0.000 0.983 107 Y HN 0.256 nan 8.280 nan 0.000 0.555 108 T N -3.047 111.139 114.554 -0.613 0.000 2.942 108 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 108 T C 0.470 175.118 174.700 -0.087 0.000 1.062 108 T CA -0.172 61.691 62.100 -0.396 0.000 1.139 108 T CB -0.846 67.663 68.868 -0.598 0.000 0.883 108 T HN 0.141 nan 8.240 nan 0.000 0.468 109 F N 3.315 123.217 119.950 -0.081 0.000 2.431 109 F HA 0.155 4.682 4.527 -0.000 0.000 0.306 109 F C 1.491 177.338 175.800 0.078 0.000 1.259 109 F CA -1.489 56.520 58.000 0.015 0.000 0.993 109 F CB -1.546 37.491 39.000 0.062 0.000 1.387 109 F HN 0.128 nan 8.300 nan 0.000 0.636 110 L N 0.323 121.672 121.223 0.211 0.000 2.012 110 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 110 L C 2.059 179.024 176.870 0.159 0.000 1.073 110 L CA 1.648 56.597 54.840 0.183 0.000 0.748 110 L CB -0.512 41.606 42.059 0.097 0.000 0.891 110 L HN 0.299 nan 8.230 nan 0.000 0.431 111 E N -0.084 120.089 120.200 -0.044 0.000 2.031 111 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 111 E C 2.129 178.679 176.600 -0.084 0.000 0.994 111 E CA 1.816 58.033 56.400 -0.305 0.000 0.800 111 E CB -0.371 28.687 29.700 -1.070 0.000 0.752 111 E HN 0.350 nan 8.360 nan 0.000 0.447 112 T N 0.933 115.520 114.554 0.056 0.000 2.624 112 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 112 T C 1.269 176.207 174.700 0.396 0.000 1.041 112 T CA 1.497 63.720 62.100 0.205 0.000 1.159 112 T CB -0.487 68.476 68.868 0.158 0.000 0.863 112 T HN 0.414 nan 8.240 nan 0.000 0.434 113 W N 2.274 123.711 121.300 0.228 0.000 2.354 113 W HA -0.158 4.502 4.660 -0.000 0.000 0.315 113 W C 1.964 178.588 176.519 0.175 0.000 1.206 113 W CA 1.392 58.873 57.345 0.227 0.000 1.290 113 W CB -0.704 28.879 29.460 0.204 0.000 1.152 113 W HN 0.380 nan 8.180 nan 0.000 0.489 114 N N 0.333 119.140 118.700 0.178 0.000 2.104 114 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 114 N C 1.754 177.268 175.510 0.007 0.000 1.024 114 N CA 1.765 54.839 53.050 0.041 0.000 0.853 114 N CB -0.348 38.199 38.487 0.099 0.000 1.008 114 N HN -0.008 nan 8.380 nan 0.000 0.424 115 I N 1.213 121.838 120.570 0.092 0.000 2.194 115 I HA -0.194 3.976 4.170 -0.000 0.000 0.246 115 I C 2.610 178.726 176.117 -0.001 0.000 1.093 115 I CA 1.339 62.719 61.300 0.132 0.000 1.355 115 I CB -1.806 36.388 38.000 0.323 0.000 1.046 115 I HN 0.196 nan 8.210 nan 0.000 0.413 116 G N 0.782 109.570 108.800 -0.021 0.000 2.440 116 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 116 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 116 G C 1.873 176.595 174.900 -0.297 0.000 1.154 116 G CA 0.962 45.907 45.100 -0.258 0.000 0.767 116 G HN 0.279 nan 8.290 nan 0.000 0.552 117 V N 1.164 120.873 119.914 -0.341 0.000 2.261 117 V HA -0.180 3.939 4.120 -0.000 0.000 0.246 117 V C 2.800 178.815 176.094 -0.133 0.000 1.047 117 V CA 1.720 63.863 62.300 -0.262 0.000 1.015 117 V CB -0.435 31.243 31.823 -0.242 0.000 0.642 117 V HN 0.402 nan 8.190 nan 0.000 0.446 118 I N -0.483 120.033 120.570 -0.091 0.000 2.194 118 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 118 I C 2.297 178.371 176.117 -0.072 0.000 1.093 118 I CA 1.645 62.916 61.300 -0.049 0.000 1.355 118 I CB -0.333 37.661 38.000 -0.009 0.000 1.046 118 I HN 0.270 nan 8.210 nan 0.000 0.413 119 L N -0.430 120.722 121.223 -0.118 0.000 2.083 119 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 119 L C 2.449 179.218 176.870 -0.169 0.000 1.083 119 L CA 0.979 55.730 54.840 -0.148 0.000 0.752 119 L CB -0.556 41.374 42.059 -0.215 0.000 0.899 119 L HN 0.265 nan 8.230 nan 0.000 0.433 120 L N -0.261 120.864 121.223 -0.163 0.000 1.994 120 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 120 L C 2.347 179.178 176.870 -0.066 0.000 1.071 120 L CA 1.721 56.475 54.840 -0.142 0.000 0.745 120 L CB -0.472 41.537 42.059 -0.083 0.000 0.892 120 L HN 0.076 nan 8.230 nan 0.000 0.431 121 L N -0.591 120.615 121.223 -0.028 0.000 2.089 121 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 121 L C 2.461 179.324 176.870 -0.012 0.000 1.079 121 L CA 2.134 56.976 54.840 0.004 0.000 0.758 121 L CB -1.274 40.787 42.059 0.003 0.000 0.891 121 L HN 0.581 nan 8.230 nan 0.000 0.433 122 T N -4.437 110.087 114.554 -0.050 0.000 2.937 122 T HA -0.070 4.280 4.350 -0.000 0.000 0.260 122 T C 1.831 176.475 174.700 -0.093 0.000 1.051 122 T CA 0.769 62.837 62.100 -0.053 0.000 1.141 122 T CB -0.483 68.357 68.868 -0.047 0.000 0.879 122 T HN 0.114 nan 8.240 nan 0.000 0.459 123 V N 1.181 120.977 119.914 -0.196 0.000 2.343 123 V HA -0.097 4.023 4.120 -0.000 0.000 0.247 123 V C 2.556 178.563 176.094 -0.144 0.000 1.051 123 V CA 1.886 63.961 62.300 -0.375 0.000 1.036 123 V CB -0.589 30.732 31.823 -0.836 0.000 0.654 123 V HN 0.496 nan 8.190 nan 0.000 0.451 124 M N -0.363 119.278 119.600 0.069 0.000 2.067 124 M HA -0.138 4.341 4.480 -0.000 0.000 0.260 124 M C 2.323 178.819 176.300 0.327 0.000 1.069 124 M CA 2.383 57.940 55.300 0.428 0.000 1.117 124 M CB -0.563 32.294 32.600 0.429 0.000 1.334 124 M HN 0.460 nan 8.290 nan 0.000 0.407 125 A N -0.546 122.364 122.820 0.150 0.000 1.978 125 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 125 A C 2.097 179.783 177.584 0.170 0.000 1.170 125 A CA 2.301 54.415 52.037 0.128 0.000 0.636 125 A CB -1.163 17.856 19.000 0.031 0.000 0.810 125 A HN 0.516 nan 8.150 nan 0.000 0.448 126 T N -0.003 114.625 114.554 0.124 0.000 2.674 126 T HA 0.001 4.351 4.350 -0.000 0.000 0.265 126 T C 2.256 177.138 174.700 0.303 0.000 1.039 126 T CA 1.737 63.929 62.100 0.153 0.000 1.150 126 T CB -0.426 68.432 68.868 -0.017 0.000 0.864 126 T HN 0.604 nan 8.240 nan 0.000 0.427 127 A N 0.737 123.724 122.820 0.278 0.000 1.968 127 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 127 A C 2.027 179.834 177.584 0.371 0.000 1.169 127 A CA 1.099 53.321 52.037 0.308 0.000 0.638 127 A CB -0.920 18.220 19.000 0.233 0.000 0.812 127 A HN 0.569 nan 8.150 nan 0.000 0.446 128 F N 0.132 120.232 119.950 0.249 0.000 2.095 128 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 128 F C 2.173 177.986 175.800 0.021 0.000 1.104 128 F CA 2.245 60.314 58.000 0.115 0.000 1.232 128 F CB -0.226 38.718 39.000 -0.094 0.000 0.987 128 F HN 0.165 nan 8.300 nan 0.000 0.475 129 M N 0.568 119.948 119.600 -0.367 0.000 2.159 129 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 129 M C 2.471 178.565 176.300 -0.343 0.000 1.063 129 M CA 1.633 56.577 55.300 -0.594 0.000 1.110 129 M CB -1.004 31.307 32.600 -0.483 0.000 1.374 129 M HN 0.399 nan 8.290 nan 0.000 0.411 130 G N -1.009 107.547 108.800 -0.407 0.000 2.469 130 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 130 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 130 G C 1.346 176.133 174.900 -0.188 0.000 1.150 130 G CA 0.871 45.554 45.100 -0.695 0.000 0.763 130 G HN 0.486 nan 8.290 nan 0.000 0.561 131 Y N 0.675 120.912 120.300 -0.105 0.000 2.439 131 Y HA 0.018 4.568 4.550 -0.000 0.000 0.292 131 Y C 2.752 178.665 175.900 0.021 0.000 1.130 131 Y CA 0.712 58.810 58.100 -0.004 0.000 1.254 131 Y CB 0.288 38.787 38.460 0.066 0.000 1.000 131 Y HN 0.060 nan 8.280 nan 0.000 0.554 132 V N 0.115 120.075 119.914 0.076 0.000 2.515 132 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 132 V C 2.281 178.494 176.094 0.198 0.000 1.058 132 V CA 1.546 63.951 62.300 0.174 0.000 1.064 132 V CB -0.726 31.285 31.823 0.314 0.000 0.675 132 V HN 0.417 nan 8.190 nan 0.000 0.461 133 L N 0.442 121.700 121.223 0.058 0.000 2.021 133 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 133 L C 0.028 176.944 176.870 0.076 0.000 1.074 133 L CA 1.969 56.816 54.840 0.012 0.000 0.760 133 L CB -2.074 39.836 42.059 -0.248 0.000 0.889 133 L HN 0.426 nan 8.230 nan 0.000 0.433 134 P HA -0.195 nan 4.420 nan 0.000 0.233 134 P C 0.271 177.734 177.300 0.272 0.000 1.167 134 P CA 0.434 63.545 63.100 0.018 0.000 0.770 134 P CB -0.080 31.497 31.700 -0.205 0.000 0.837 135 W N 0.139 121.478 121.300 0.065 0.000 4.949 135 W HA -0.151 4.509 4.660 -0.000 0.000 0.380 135 W C -0.021 176.687 176.519 0.315 0.000 1.446 135 W CA 0.024 57.471 57.345 0.170 0.000 0.869 135 W CB -1.417 28.144 29.460 0.169 0.000 2.591 135 W HN -0.035 nan 8.180 nan 0.000 1.398 136 G N 0.824 109.800 108.800 0.292 0.000 2.563 136 G HA2 0.143 4.103 3.960 -0.000 0.000 0.283 136 G HA3 0.143 4.103 3.960 -0.000 0.000 0.283 136 G C 0.653 175.572 174.900 0.030 0.000 1.309 136 G CA 0.131 45.365 45.100 0.223 0.000 1.022 136 G HN 0.279 nan 8.290 nan 0.000 0.501 137 Q N -1.034 118.820 119.800 0.090 0.000 2.096 137 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 137 Q C 2.670 178.841 176.000 0.285 0.000 0.982 137 Q CA 1.119 57.032 55.803 0.183 0.000 0.850 137 Q CB -0.201 28.644 28.738 0.178 0.000 0.901 137 Q HN 0.427 nan 8.270 nan 0.000 0.422 138 M N 0.210 119.944 119.600 0.224 0.000 2.123 138 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 138 M C 2.258 178.745 176.300 0.312 0.000 1.069 138 M CA 1.062 56.534 55.300 0.288 0.000 1.133 138 M CB -1.112 31.709 32.600 0.369 0.000 1.356 138 M HN 0.045 nan 8.290 nan 0.000 0.415 139 S N 0.899 116.707 115.700 0.180 0.000 2.425 139 S HA -0.267 4.203 4.470 -0.000 0.000 0.256 139 S C 1.768 176.377 174.600 0.016 0.000 1.101 139 S CA 2.187 60.435 58.200 0.080 0.000 1.188 139 S CB -1.016 62.185 63.200 0.001 0.000 1.085 139 S HN 0.472 nan 8.310 nan 0.000 0.439 140 F N -0.193 119.560 119.950 -0.328 0.000 2.146 140 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 140 F C 1.908 177.475 175.800 -0.389 0.000 1.096 140 F CA 1.214 58.838 58.000 -0.628 0.000 1.275 140 F CB -0.152 38.209 39.000 -1.065 0.000 1.008 140 F HN 0.223 nan 8.300 nan 0.000 0.480 141 W N -0.367 120.965 121.300 0.053 0.000 2.630 141 W HA 0.212 4.872 4.660 -0.000 0.000 0.275 141 W C 2.511 179.042 176.519 0.020 0.000 1.192 141 W CA 0.852 58.237 57.345 0.066 0.000 1.410 141 W CB -1.098 28.419 29.460 0.096 0.000 1.075 141 W HN 0.099 nan 8.180 nan 0.000 0.581 142 G N 1.729 110.679 108.800 0.250 0.000 3.331 142 G HA2 -0.494 3.466 3.960 -0.000 0.000 0.259 142 G HA3 -0.494 3.466 3.960 -0.000 0.000 0.259 142 G C 1.592 176.598 174.900 0.175 0.000 1.004 142 G CA 2.775 47.976 45.100 0.169 0.000 0.753 142 G HN 0.387 nan 8.290 nan 0.000 1.125 143 A N -1.212 121.664 122.820 0.093 0.000 1.903 143 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 143 A C 2.561 180.173 177.584 0.047 0.000 1.191 143 A CA 3.165 55.242 52.037 0.066 0.000 0.638 143 A CB -1.240 17.686 19.000 -0.123 0.000 0.823 143 A HN 0.502 nan 8.150 nan 0.000 0.451 144 T N -0.936 113.508 114.554 -0.185 0.000 2.674 144 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 144 T C 1.860 176.667 174.700 0.177 0.000 1.039 144 T CA 1.581 63.608 62.100 -0.122 0.000 1.150 144 T CB -0.400 68.240 68.868 -0.380 0.000 0.864 144 T HN 0.137 nan 8.240 nan 0.000 0.427 145 V N 1.471 121.520 119.914 0.224 0.000 2.515 145 V HA -0.088 4.032 4.120 -0.000 0.000 0.250 145 V C 2.282 178.493 176.094 0.196 0.000 1.058 145 V CA 1.085 63.529 62.300 0.240 0.000 1.064 145 V CB -0.393 31.584 31.823 0.257 0.000 0.675 145 V HN 0.419 nan 8.190 nan 0.000 0.461 146 I N 0.505 121.187 120.570 0.187 0.000 2.339 146 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 146 I C 2.786 178.963 176.117 0.099 0.000 1.096 146 I CA 2.021 63.378 61.300 0.096 0.000 1.408 146 I CB -1.893 36.123 38.000 0.026 0.000 1.092 146 I HN 0.468 nan 8.210 nan 0.000 0.423 147 T N -0.233 114.474 114.554 0.255 0.000 2.684 147 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 147 T C 1.812 176.554 174.700 0.071 0.000 1.036 147 T CA 1.489 63.720 62.100 0.219 0.000 1.148 147 T CB -0.738 68.395 68.868 0.442 0.000 0.863 147 T HN 0.174 nan 8.240 nan 0.000 0.436 148 N N 1.633 120.452 118.700 0.199 0.000 2.133 148 N HA -0.105 4.635 4.740 -0.000 0.000 0.193 148 N C 1.883 177.419 175.510 0.044 0.000 1.012 148 N CA 1.391 54.537 53.050 0.161 0.000 0.871 148 N CB -0.555 38.081 38.487 0.249 0.000 1.011 148 N HN 0.484 nan 8.380 nan 0.000 0.435 149 L N 0.830 122.071 121.223 0.030 0.000 2.051 149 L HA -0.224 4.116 4.340 -0.000 0.000 0.214 149 L C 2.214 179.060 176.870 -0.039 0.000 1.076 149 L CA 1.133 55.968 54.840 -0.008 0.000 0.758 149 L CB -0.751 41.293 42.059 -0.026 0.000 0.890 149 L HN 0.197 nan 8.230 nan 0.000 0.433 150 L N -0.778 120.401 121.223 -0.074 0.000 2.261 150 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 150 L C 2.716 179.531 176.870 -0.091 0.000 1.114 150 L CA 1.097 55.882 54.840 -0.092 0.000 0.777 150 L CB -0.677 41.307 42.059 -0.124 0.000 0.910 150 L HN 0.239 nan 8.230 nan 0.000 0.440 151 S N -0.007 115.635 115.700 -0.096 0.000 2.469 151 S HA -0.080 4.390 4.470 -0.000 0.000 0.238 151 S C 1.969 176.560 174.600 -0.015 0.000 0.998 151 S CA 0.977 59.142 58.200 -0.057 0.000 0.957 151 S CB -0.001 63.180 63.200 -0.031 0.000 0.764 151 S HN 0.469 nan 8.310 nan 0.000 0.514 152 A N 0.695 123.506 122.820 -0.015 0.000 2.072 152 A HA 0.354 4.674 4.320 -0.000 0.000 0.216 152 A C 0.777 178.356 177.584 -0.007 0.000 1.156 152 A CA -0.103 51.931 52.037 -0.005 0.000 0.701 152 A CB -0.428 18.568 19.000 -0.006 0.000 0.816 152 A HN 0.560 nan 8.150 nan 0.000 0.458 153 I N 2.032 122.592 120.570 -0.017 0.000 2.742 153 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 153 I C -2.230 173.892 176.117 0.008 0.000 1.186 153 I CA -1.255 60.037 61.300 -0.012 0.000 1.417 153 I CB 0.395 38.380 38.000 -0.027 0.000 1.377 153 I HN 0.091 nan 8.210 nan 0.000 0.556 154 P HA -0.035 nan 4.420 nan 0.000 0.265 154 P C 0.197 177.581 177.300 0.140 0.000 1.193 154 P CA 0.416 63.557 63.100 0.067 0.000 0.765 154 P CB 0.366 32.097 31.700 0.052 0.000 0.823 155 Y N 1.895 122.183 120.300 -0.020 0.000 2.765 155 Y HA -0.477 4.073 4.550 -0.000 0.000 0.475 155 Y C 1.703 177.588 175.900 -0.026 0.000 1.140 155 Y CA 1.690 59.778 58.100 -0.020 0.000 2.801 155 Y CB -2.017 36.430 38.460 -0.021 0.000 1.100 155 Y HN 0.226 nan 8.280 nan 0.000 0.598 156 I N 1.292 121.760 120.570 -0.169 0.000 2.210 156 I HA -0.434 3.736 4.170 -0.000 0.000 0.249 156 I C 2.487 178.527 176.117 -0.128 0.000 1.047 156 I CA 2.179 63.367 61.300 -0.185 0.000 1.323 156 I CB -1.000 36.938 38.000 -0.103 0.000 1.017 156 I HN 0.613 nan 8.210 nan 0.000 0.427 157 G N -0.390 108.372 108.800 -0.063 0.000 2.403 157 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 157 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 157 G C 1.616 176.471 174.900 -0.075 0.000 1.154 157 G CA 1.208 46.272 45.100 -0.059 0.000 0.784 157 G HN 0.407 nan 8.290 nan 0.000 0.538 158 T N 1.424 115.950 114.554 -0.046 0.000 2.708 158 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 158 T C 2.184 176.857 174.700 -0.046 0.000 1.037 158 T CA 1.533 63.615 62.100 -0.029 0.000 1.146 158 T CB -0.434 68.451 68.868 0.028 0.000 0.865 158 T HN 0.418 nan 8.240 nan 0.000 0.435 159 N N 0.813 119.477 118.700 -0.060 0.000 2.289 159 N HA 0.053 4.793 4.740 -0.000 0.000 0.184 159 N C 1.789 177.279 175.510 -0.034 0.000 1.016 159 N CA 0.470 53.486 53.050 -0.056 0.000 0.872 159 N CB -0.216 38.203 38.487 -0.114 0.000 0.973 159 N HN 0.237 nan 8.380 nan 0.000 0.433 160 L N 0.627 121.811 121.223 -0.066 0.000 2.044 160 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 160 L C 2.052 178.890 176.870 -0.054 0.000 1.075 160 L CA 1.021 55.850 54.840 -0.017 0.000 0.747 160 L CB -0.270 41.754 42.059 -0.058 0.000 0.903 160 L HN 0.144 nan 8.230 nan 0.000 0.435 161 V N -2.504 117.253 119.914 -0.263 0.000 2.307 161 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 161 V C 2.005 177.698 176.094 -0.669 0.000 1.045 161 V CA 1.602 63.486 62.300 -0.693 0.000 1.024 161 V CB -0.922 30.244 31.823 -1.095 0.000 0.651 161 V HN 0.415 nan 8.190 nan 0.000 0.449 162 E N -0.804 119.259 120.200 -0.229 0.000 2.338 162 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 162 E C 1.751 178.405 176.600 0.090 0.000 1.007 162 E CA 1.304 57.738 56.400 0.057 0.000 0.849 162 E CB -0.185 29.535 29.700 0.034 0.000 0.774 162 E HN 0.823 nan 8.360 nan 0.000 0.506 163 W N 1.139 122.380 121.300 -0.099 0.000 2.441 163 W HA -0.048 4.612 4.660 -0.000 0.000 0.302 163 W C 1.932 178.447 176.519 -0.006 0.000 1.191 163 W CA 1.150 58.464 57.345 -0.052 0.000 1.327 163 W CB -0.109 29.313 29.460 -0.063 0.000 1.128 163 W HN 0.078 nan 8.180 nan 0.000 0.522 164 I N -1.787 118.739 120.570 -0.074 0.000 2.928 164 I HA -0.047 4.122 4.170 -0.000 0.000 0.266 164 I C 1.683 177.799 176.117 -0.002 0.000 1.234 164 I CA 1.277 62.469 61.300 -0.180 0.000 1.483 164 I CB -0.618 37.336 38.000 -0.077 0.000 1.097 164 I HN -0.067 nan 8.210 nan 0.000 0.455 165 W N 2.149 123.384 121.300 -0.109 0.000 2.480 165 W HA 0.369 5.029 4.660 -0.000 0.000 0.299 165 W C 2.090 178.510 176.519 -0.165 0.000 1.187 165 W CA 1.346 58.608 57.345 -0.138 0.000 1.347 165 W CB -0.955 28.448 29.460 -0.095 0.000 1.121 165 W HN 0.391 nan 8.180 nan 0.000 0.533 166 G N 0.024 108.874 108.800 0.083 0.000 2.130 166 G HA2 0.142 4.102 3.960 -0.000 0.000 0.216 166 G HA3 0.142 4.102 3.960 -0.000 0.000 0.216 166 G C 0.243 175.099 174.900 -0.074 0.000 0.999 166 G CA 0.075 45.157 45.100 -0.030 0.000 0.686 166 G HN 0.719 nan 8.290 nan 0.000 0.515 167 G N -2.101 106.616 108.800 -0.139 0.000 2.442 167 G HA2 0.612 4.572 3.960 -0.000 0.000 0.296 167 G HA3 0.612 4.572 3.960 -0.000 0.000 0.296 167 G C -0.266 174.505 174.900 -0.215 0.000 1.564 167 G CA -0.153 44.884 45.100 -0.105 0.000 0.828 167 G HN 0.468 nan 8.290 nan 0.000 0.571 168 F N 0.326 120.326 119.950 0.082 0.000 2.746 168 F HA 0.466 4.993 4.527 -0.000 0.000 0.313 168 F C 1.437 177.069 175.800 -0.281 0.000 1.095 168 F CA 0.167 58.225 58.000 0.098 0.000 1.224 168 F CB 1.344 40.394 39.000 0.084 0.000 1.060 168 F HN 0.478 nan 8.300 nan 0.000 0.584 169 S N -0.102 115.440 115.700 -0.265 0.000 2.718 169 S HA 0.589 5.059 4.470 -0.000 0.000 0.300 169 S C -0.289 173.664 174.600 -1.078 0.000 1.117 169 S CA -0.568 57.249 58.200 -0.637 0.000 1.002 169 S CB 1.199 64.269 63.200 -0.217 0.000 1.092 169 S HN -0.183 nan 8.310 nan 0.000 0.542 170 V N 3.457 122.663 119.914 -1.180 0.000 2.540 170 V HA 0.250 4.370 4.120 -0.000 0.000 0.297 170 V C 0.382 176.360 176.094 -0.192 0.000 1.024 170 V CA 0.822 62.670 62.300 -0.753 0.000 1.105 170 V CB 0.476 31.747 31.823 -0.919 0.000 0.938 170 V HN 0.824 nan 8.190 nan 0.000 0.482 171 D N 2.613 122.994 120.400 -0.032 0.000 2.921 171 D HA 0.249 4.889 4.640 -0.000 0.000 0.329 171 D C 0.876 177.151 176.300 -0.042 0.000 1.293 171 D CA -0.750 53.302 54.000 0.087 0.000 0.964 171 D CB 1.445 42.236 40.800 -0.015 0.000 1.435 171 D HN 0.251 nan 8.370 nan 0.000 0.548 172 K N 0.026 120.376 120.400 -0.084 0.000 2.030 172 K HA -0.189 4.131 4.320 -0.000 0.000 0.222 172 K C 1.146 177.631 176.600 -0.190 0.000 1.056 172 K CA 1.945 58.126 56.287 -0.177 0.000 0.957 172 K CB -0.396 32.041 32.500 -0.105 0.000 0.727 172 K HN 0.341 nan 8.250 nan 0.000 0.452 173 A N 0.842 123.584 122.820 -0.130 0.000 2.840 173 A HA 0.087 4.407 4.320 -0.000 0.000 0.269 173 A C 0.567 178.069 177.584 -0.137 0.000 1.439 173 A CA 0.345 52.315 52.037 -0.112 0.000 1.083 173 A CB -0.258 18.697 19.000 -0.075 0.000 1.019 173 A HN 0.437 nan 8.150 nan 0.000 0.607 174 T N -2.287 112.135 114.554 -0.219 0.000 3.211 174 T HA 0.122 4.472 4.350 -0.000 0.000 0.261 174 T C 1.511 175.927 174.700 -0.473 0.000 0.880 174 T CA -0.111 61.766 62.100 -0.371 0.000 0.903 174 T CB -0.382 68.252 68.868 -0.389 0.000 1.264 174 T HN 0.211 nan 8.240 nan 0.000 0.532 175 L N 2.361 123.350 121.223 -0.390 0.000 2.017 175 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 175 L C 2.640 179.490 176.870 -0.034 0.000 1.073 175 L CA 2.533 57.185 54.840 -0.313 0.000 0.745 175 L CB -0.729 40.938 42.059 -0.654 0.000 0.894 175 L HN 0.510 nan 8.230 nan 0.000 0.432 176 T N -3.100 111.427 114.554 -0.044 0.000 2.781 176 T HA -0.164 4.186 4.350 -0.000 0.000 0.252 176 T C 1.875 176.677 174.700 0.171 0.000 1.039 176 T CA 0.520 62.673 62.100 0.088 0.000 1.147 176 T CB -0.438 68.428 68.868 -0.002 0.000 0.865 176 T HN 0.160 nan 8.240 nan 0.000 0.423 177 R N 0.508 121.064 120.500 0.093 0.000 2.288 177 R HA -0.243 4.097 4.340 -0.000 0.000 0.239 177 R C 2.183 178.780 176.300 0.495 0.000 1.109 177 R CA 2.626 58.845 56.100 0.198 0.000 0.896 177 R CB -0.845 29.573 30.300 0.197 0.000 0.967 177 R HN 0.528 nan 8.270 nan 0.000 0.420 178 F N -0.998 119.105 119.950 0.256 0.000 2.102 178 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 178 F C 2.384 178.374 175.800 0.317 0.000 1.105 178 F CA 0.678 58.845 58.000 0.279 0.000 1.239 178 F CB -0.403 38.667 39.000 0.116 0.000 0.991 178 F HN 0.182 nan 8.300 nan 0.000 0.474 179 F N 0.926 121.076 119.950 0.334 0.000 2.087 179 F HA -0.350 4.177 4.527 -0.000 0.000 0.299 179 F C 2.398 178.386 175.800 0.313 0.000 1.100 179 F CA 1.470 59.650 58.000 0.300 0.000 1.226 179 F CB -0.303 38.880 39.000 0.305 0.000 0.983 179 F HN -0.063 nan 8.300 nan 0.000 0.479 180 A N 0.200 123.051 122.820 0.052 0.000 1.858 180 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 180 A C 1.951 179.467 177.584 -0.113 0.000 1.190 180 A CA 1.719 53.646 52.037 -0.184 0.000 0.617 180 A CB -1.494 17.323 19.000 -0.304 0.000 0.827 180 A HN 0.423 nan 8.150 nan 0.000 0.443 181 F N -0.650 119.357 119.950 0.095 0.000 2.161 181 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 181 F C 2.292 178.131 175.800 0.066 0.000 1.089 181 F CA 1.801 59.843 58.000 0.071 0.000 1.282 181 F CB -0.891 38.145 39.000 0.060 0.000 1.010 181 F HN 0.499 nan 8.300 nan 0.000 0.485 182 H N -1.425 117.750 119.070 0.175 0.000 2.462 182 H HA -0.132 4.424 4.556 -0.000 0.000 0.292 182 H C 2.017 177.350 175.328 0.007 0.000 1.049 182 H CA 1.234 57.324 56.048 0.071 0.000 1.334 182 H CB -0.288 29.528 29.762 0.090 0.000 1.404 182 H HN 0.149 nan 8.280 nan 0.000 0.544 183 F N -0.002 119.831 119.950 -0.196 0.000 2.128 183 F HA -0.061 4.466 4.527 -0.000 0.000 0.295 183 F C 2.401 178.111 175.800 -0.150 0.000 1.100 183 F CA 1.288 59.134 58.000 -0.256 0.000 1.260 183 F CB -0.484 38.299 39.000 -0.360 0.000 1.009 183 F HN 0.255 nan 8.300 nan 0.000 0.476 184 I N -1.052 119.653 120.570 0.226 0.000 2.406 184 I HA -0.219 3.951 4.170 -0.000 0.000 0.249 184 I C 2.124 178.307 176.117 0.110 0.000 1.122 184 I CA 0.698 62.157 61.300 0.266 0.000 1.431 184 I CB -0.139 37.966 38.000 0.175 0.000 1.087 184 I HN 0.096 nan 8.210 nan 0.000 0.424 185 L N 1.820 123.055 121.223 0.019 0.000 2.043 185 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 185 L C -0.670 176.126 176.870 -0.124 0.000 1.075 185 L CA 2.362 57.191 54.840 -0.020 0.000 0.752 185 L CB -1.628 40.429 42.059 -0.003 0.000 0.891 185 L HN 0.156 nan 8.230 nan 0.000 0.432 186 P HA -0.157 nan 4.420 nan 0.000 0.220 186 P C 1.428 178.531 177.300 -0.328 0.000 1.148 186 P CA 1.465 64.347 63.100 -0.363 0.000 0.803 186 P CB -0.081 31.281 31.700 -0.564 0.000 0.782 187 F N -1.204 118.764 119.950 0.029 0.000 2.113 187 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 187 F C 2.181 177.999 175.800 0.030 0.000 1.103 187 F CA 0.712 58.734 58.000 0.036 0.000 1.248 187 F CB -1.096 37.931 39.000 0.045 0.000 0.999 187 F HN -0.211 nan 8.300 nan 0.000 0.475 188 I N 0.355 121.026 120.570 0.170 0.000 2.208 188 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 188 I C 2.260 178.413 176.117 0.061 0.000 1.097 188 I CA 1.311 62.674 61.300 0.105 0.000 1.363 188 I CB -0.559 37.495 38.000 0.090 0.000 1.051 188 I HN 0.095 nan 8.210 nan 0.000 0.413 189 I N -0.228 120.352 120.570 0.018 0.000 2.113 189 I HA -0.420 3.750 4.170 -0.000 0.000 0.242 189 I C 2.643 178.778 176.117 0.030 0.000 1.057 189 I CA 1.965 63.265 61.300 -0.001 0.000 1.314 189 I CB -0.319 37.656 38.000 -0.041 0.000 1.022 189 I HN 0.300 nan 8.210 nan 0.000 0.408 190 M N 0.124 119.757 119.600 0.054 0.000 2.077 190 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 190 M C 2.456 178.801 176.300 0.075 0.000 1.070 190 M CA 2.148 57.493 55.300 0.074 0.000 1.125 190 M CB -0.203 32.465 32.600 0.115 0.000 1.339 190 M HN 0.301 nan 8.290 nan 0.000 0.409 191 A N 0.543 123.414 122.820 0.086 0.000 1.927 191 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 191 A C 1.983 179.603 177.584 0.059 0.000 1.185 191 A CA 2.180 54.257 52.037 0.067 0.000 0.639 191 A CB -1.275 17.767 19.000 0.069 0.000 0.820 191 A HN 0.631 nan 8.150 nan 0.000 0.451 192 I N -0.622 119.985 120.570 0.062 0.000 2.394 192 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 192 I C 2.869 179.041 176.117 0.092 0.000 1.136 192 I CA 0.854 62.196 61.300 0.071 0.000 1.425 192 I CB -0.278 37.751 38.000 0.049 0.000 1.079 192 I HN 0.361 nan 8.210 nan 0.000 0.425 193 A N 0.389 123.252 122.820 0.072 0.000 1.969 193 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 193 A C 2.288 179.947 177.584 0.125 0.000 1.169 193 A CA 1.389 53.486 52.037 0.101 0.000 0.635 193 A CB -0.494 18.539 19.000 0.055 0.000 0.810 193 A HN 0.294 nan 8.150 nan 0.000 0.445 194 M N -0.968 118.674 119.600 0.071 0.000 2.108 194 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 194 M C 2.026 178.319 176.300 -0.012 0.000 1.066 194 M CA 1.512 56.825 55.300 0.022 0.000 1.107 194 M CB -0.277 32.328 32.600 0.007 0.000 1.356 194 M HN 0.237 nan 8.290 nan 0.000 0.406 195 V N -1.384 118.548 119.914 0.031 0.000 2.407 195 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 195 V C 2.131 178.284 176.094 0.098 0.000 1.041 195 V CA 1.926 64.220 62.300 -0.010 0.000 1.040 195 V CB -0.800 31.055 31.823 0.052 0.000 0.671 195 V HN 0.473 nan 8.190 nan 0.000 0.455 196 H N 0.225 119.367 119.070 0.119 0.000 2.278 196 H HA -0.287 4.269 4.556 -0.000 0.000 0.287 196 H C 1.883 177.262 175.328 0.085 0.000 1.107 196 H CA 2.835 58.973 56.048 0.149 0.000 1.192 196 H CB -0.312 29.512 29.762 0.104 0.000 1.346 196 H HN 0.300 nan 8.280 nan 0.000 0.478 197 L N -0.472 120.719 121.223 -0.053 0.000 2.341 197 L HA 0.061 4.401 4.340 -0.000 0.000 0.214 197 L C 2.112 178.716 176.870 -0.444 0.000 1.115 197 L CA 0.940 55.636 54.840 -0.240 0.000 0.820 197 L CB -0.488 41.484 42.059 -0.146 0.000 0.944 197 L HN 0.411 nan 8.230 nan 0.000 0.452 198 L N -0.841 120.193 121.223 -0.316 0.000 1.961 198 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 198 L C 2.205 178.897 176.870 -0.296 0.000 1.072 198 L CA 1.982 56.609 54.840 -0.355 0.000 0.749 198 L CB -1.145 40.690 42.059 -0.373 0.000 0.889 198 L HN 0.166 nan 8.230 nan 0.000 0.432 199 F N -0.347 119.538 119.950 -0.110 0.000 2.111 199 F HA -0.286 4.240 4.527 -0.000 0.000 0.300 199 F C 2.422 178.120 175.800 -0.170 0.000 1.088 199 F CA 1.890 59.828 58.000 -0.104 0.000 1.243 199 F CB -1.314 37.653 39.000 -0.056 0.000 0.996 199 F HN 0.189 nan 8.300 nan 0.000 0.483 200 L N -0.368 120.828 121.223 -0.044 0.000 2.043 200 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 200 L C 2.382 179.239 176.870 -0.021 0.000 1.075 200 L CA 2.106 56.874 54.840 -0.119 0.000 0.752 200 L CB -0.825 41.196 42.059 -0.064 0.000 0.891 200 L HN 0.282 nan 8.230 nan 0.000 0.432 201 H N -1.683 117.320 119.070 -0.111 0.000 2.512 201 H HA -0.032 4.524 4.556 -0.000 0.000 0.279 201 H C 1.722 177.003 175.328 -0.078 0.000 0.999 201 H CA 0.282 56.280 56.048 -0.084 0.000 1.283 201 H CB 0.436 30.158 29.762 -0.067 0.000 1.421 201 H HN 0.354 nan 8.280 nan 0.000 0.554 202 E N 0.220 120.446 120.200 0.044 0.000 2.197 202 E HA -0.204 4.146 4.350 -0.000 0.000 0.205 202 E C 2.094 178.670 176.600 -0.039 0.000 1.029 202 E CA 2.203 58.604 56.400 0.002 0.000 0.828 202 E CB -0.208 29.504 29.700 0.021 0.000 0.737 202 E HN 0.645 nan 8.360 nan 0.000 0.464 203 T N -4.443 110.040 114.554 -0.119 0.000 2.980 203 T HA 0.413 4.763 4.350 -0.000 0.000 0.252 203 T C 1.015 175.679 174.700 -0.060 0.000 0.962 203 T CA 0.619 62.642 62.100 -0.128 0.000 0.932 203 T CB 0.692 69.335 68.868 -0.375 0.000 1.188 203 T HN 0.372 nan 8.240 nan 0.000 0.500 204 G N 1.329 110.084 108.800 -0.075 0.000 2.877 204 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.279 204 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.279 204 G C -0.306 174.649 174.900 0.092 0.000 1.431 204 G CA -0.313 44.788 45.100 0.002 0.000 0.883 204 G HN 0.658 nan 8.290 nan 0.000 0.547 205 S N 0.017 115.825 115.700 0.181 0.000 2.528 205 S HA 0.296 4.766 4.470 -0.000 0.000 0.277 205 S C 1.109 175.930 174.600 0.368 0.000 1.297 205 S CA 0.107 58.514 58.200 0.345 0.000 1.052 205 S CB 0.264 63.652 63.200 0.314 0.000 0.917 205 S HN 0.815 nan 8.310 nan 0.000 0.492 206 N N 2.089 121.103 118.700 0.524 0.000 2.124 206 N HA -0.154 4.586 4.740 -0.000 0.000 0.227 206 N C -0.115 175.486 175.510 0.151 0.000 1.268 206 N CA 0.730 53.955 53.050 0.292 0.000 0.864 206 N CB 0.182 38.799 38.487 0.217 0.000 1.070 206 N HN 0.819 nan 8.380 nan 0.000 0.452 207 N N -0.547 118.130 118.700 -0.037 0.000 2.610 207 N HA 0.383 5.123 4.740 -0.000 0.000 0.264 207 N C -2.710 172.600 175.510 -0.333 0.000 1.348 207 N CA -1.255 51.499 53.050 -0.493 0.000 0.819 207 N CB 1.859 40.116 38.487 -0.383 0.000 1.521 207 N HN 0.097 nan 8.380 nan 0.000 0.497 208 P HA -0.164 nan 4.420 nan 0.000 0.222 208 P C 0.804 178.131 177.300 0.046 0.000 1.142 208 P CA 1.703 64.636 63.100 -0.278 0.000 0.788 208 P CB 0.003 31.587 31.700 -0.193 0.000 0.767 209 T N -5.991 108.533 114.554 -0.050 0.000 3.044 209 T HA 0.212 4.562 4.350 -0.000 0.000 0.255 209 T C 1.713 176.420 174.700 0.012 0.000 1.073 209 T CA 0.762 62.828 62.100 -0.057 0.000 1.125 209 T CB -0.948 67.956 68.868 0.061 0.000 0.908 209 T HN 0.182 nan 8.240 nan 0.000 0.480 210 G N 1.496 110.309 108.800 0.020 0.000 2.155 210 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 210 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 210 G C 0.037 174.949 174.900 0.019 0.000 0.983 210 G CA 0.434 45.533 45.100 -0.001 0.000 0.676 210 G HN 0.691 nan 8.290 nan 0.000 0.528 211 I N 1.198 121.802 120.570 0.056 0.000 2.428 211 I HA 0.409 4.579 4.170 -0.000 0.000 0.296 211 I C 1.193 177.332 176.117 0.037 0.000 0.985 211 I CA -0.457 60.883 61.300 0.066 0.000 1.260 211 I CB 1.752 39.820 38.000 0.114 0.000 1.389 211 I HN 0.211 nan 8.210 nan 0.000 0.484 212 S N 3.553 119.275 115.700 0.037 0.000 2.546 212 S HA 0.008 4.478 4.470 -0.000 0.000 0.290 212 S C 0.910 175.527 174.600 0.028 0.000 1.290 212 S CA -0.236 57.985 58.200 0.036 0.000 1.069 212 S CB 0.458 63.682 63.200 0.040 0.000 0.846 212 S HN 0.726 nan 8.310 nan 0.000 0.495 213 S N 2.524 118.237 115.700 0.021 0.000 2.572 213 S HA 0.173 4.643 4.470 -0.000 0.000 0.228 213 S C 0.683 175.292 174.600 0.014 0.000 0.963 213 S CA -0.358 57.846 58.200 0.006 0.000 0.939 213 S CB 0.029 63.217 63.200 -0.019 0.000 0.804 213 S HN 0.740 nan 8.310 nan 0.000 0.480 214 D N 2.154 122.569 120.400 0.024 0.000 2.254 214 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 214 D C 1.535 177.846 176.300 0.018 0.000 0.998 214 D CA 0.777 54.791 54.000 0.024 0.000 0.885 214 D CB -0.144 40.673 40.800 0.027 0.000 0.915 214 D HN 0.352 nan 8.370 nan 0.000 0.460 215 V N -0.362 119.561 119.914 0.014 0.000 3.406 215 V HA -0.029 4.091 4.120 -0.000 0.000 0.263 215 V C 0.296 176.392 176.094 0.002 0.000 1.172 215 V CA 0.713 63.019 62.300 0.010 0.000 1.140 215 V CB 0.261 32.092 31.823 0.012 0.000 0.784 215 V HN 0.035 nan 8.190 nan 0.000 0.467 216 D N 0.277 120.675 120.400 -0.002 0.000 3.118 216 D HA 0.147 4.787 4.640 -0.000 0.000 0.286 216 D C -0.238 176.051 176.300 -0.017 0.000 1.255 216 D CA -0.246 53.745 54.000 -0.016 0.000 0.748 216 D CB 0.293 41.077 40.800 -0.027 0.000 1.332 216 D HN 0.069 nan 8.370 nan 0.000 0.575 217 K N 0.880 121.281 120.400 0.001 0.000 2.144 217 K HA 0.536 4.856 4.320 -0.000 0.000 0.270 217 K C 0.675 177.285 176.600 0.017 0.000 1.005 217 K CA -0.547 55.752 56.287 0.020 0.000 0.932 217 K CB 1.845 34.368 32.500 0.039 0.000 1.021 217 K HN 0.435 nan 8.250 nan 0.000 0.462 218 I N -1.114 119.479 120.570 0.038 0.000 2.740 218 I HA 0.495 4.665 4.170 -0.000 0.000 0.303 218 I C -2.540 173.681 176.117 0.174 0.000 1.044 218 I CA -2.954 58.376 61.300 0.050 0.000 1.064 218 I CB 2.167 40.086 38.000 -0.136 0.000 1.249 218 I HN 0.274 nan 8.210 nan 0.000 0.433 219 P HA 0.023 nan 4.420 nan 0.000 0.271 219 P C 0.358 177.872 177.300 0.357 0.000 1.216 219 P CA 0.074 63.329 63.100 0.259 0.000 0.771 219 P CB 0.814 32.635 31.700 0.201 0.000 0.864 220 F N 2.885 122.997 119.950 0.270 0.000 2.015 220 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 220 F C 1.672 177.638 175.800 0.277 0.000 1.141 220 F CA 1.735 59.946 58.000 0.351 0.000 1.192 220 F CB -1.015 38.163 39.000 0.297 0.000 0.957 220 F HN 0.402 nan 8.300 nan 0.000 0.491 221 H N 2.020 121.304 119.070 0.358 0.000 2.948 221 H HA 0.041 4.597 4.556 -0.000 0.000 0.351 221 H C -1.558 173.727 175.328 -0.071 0.000 1.079 221 H CA -1.580 54.531 56.048 0.105 0.000 1.407 221 H CB 0.550 30.386 29.762 0.122 0.000 1.373 221 H HN -0.037 nan 8.280 nan 0.000 0.605 222 P HA -0.148 nan 4.420 nan 0.000 0.225 222 P C 0.844 177.840 177.300 -0.507 0.000 1.156 222 P CA 1.203 63.807 63.100 -0.826 0.000 0.787 222 P CB 0.102 31.251 31.700 -0.918 0.000 0.802 223 Y N -0.760 119.301 120.300 -0.400 0.000 2.165 223 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 223 Y C 2.223 177.682 175.900 -0.734 0.000 1.155 223 Y CA 1.578 59.324 58.100 -0.589 0.000 1.164 223 Y CB -1.544 36.452 38.460 -0.772 0.000 0.978 223 Y HN -0.027 nan 8.280 nan 0.000 0.513 224 Y N -1.133 118.946 120.300 -0.369 0.000 2.497 224 Y HA -0.006 4.544 4.550 -0.000 0.000 0.265 224 Y C 2.454 178.001 175.900 -0.587 0.000 1.111 224 Y CA 0.499 58.181 58.100 -0.696 0.000 1.288 224 Y CB -1.042 36.580 38.460 -1.396 0.000 1.082 224 Y HN 0.163 nan 8.280 nan 0.000 0.536 225 T N -1.148 113.283 114.554 -0.206 0.000 2.652 225 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 225 T C 1.950 176.657 174.700 0.012 0.000 1.039 225 T CA 1.684 63.830 62.100 0.077 0.000 1.153 225 T CB -0.705 68.320 68.868 0.261 0.000 0.863 225 T HN 0.212 nan 8.240 nan 0.000 0.428 226 I N 1.146 121.685 120.570 -0.052 0.000 2.233 226 I HA 0.045 4.215 4.170 -0.000 0.000 0.243 226 I C 2.657 178.748 176.117 -0.043 0.000 1.093 226 I CA 1.279 62.548 61.300 -0.053 0.000 1.380 226 I CB -0.308 37.642 38.000 -0.084 0.000 1.067 226 I HN 0.125 nan 8.210 nan 0.000 0.413 227 K N 0.352 120.723 120.400 -0.049 0.000 2.059 227 K HA -0.268 4.052 4.320 -0.000 0.000 0.212 227 K C 1.658 178.263 176.600 0.008 0.000 1.050 227 K CA 2.221 58.511 56.287 0.004 0.000 0.927 227 K CB -0.153 32.404 32.500 0.095 0.000 0.714 227 K HN 0.359 nan 8.250 nan 0.000 0.447 228 D N 0.046 120.456 120.400 0.016 0.000 2.183 228 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 228 D C 1.839 178.129 176.300 -0.018 0.000 0.969 228 D CA 0.853 54.858 54.000 0.008 0.000 0.842 228 D CB -0.046 40.789 40.800 0.060 0.000 0.957 228 D HN 0.242 nan 8.370 nan 0.000 0.484 229 I N 0.345 120.910 120.570 -0.010 0.000 2.142 229 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 229 I C 2.305 178.406 176.117 -0.027 0.000 1.078 229 I CA 0.436 61.726 61.300 -0.016 0.000 1.343 229 I CB -0.150 37.847 38.000 -0.005 0.000 1.046 229 I HN -0.019 nan 8.210 nan 0.000 0.405 230 L N 1.243 122.449 121.223 -0.029 0.000 2.030 230 L HA -0.260 4.080 4.340 -0.000 0.000 0.222 230 L C 2.362 179.202 176.870 -0.051 0.000 1.082 230 L CA 2.511 57.330 54.840 -0.035 0.000 0.785 230 L CB -1.416 40.623 42.059 -0.033 0.000 0.895 230 L HN 0.314 nan 8.230 nan 0.000 0.439 231 G N -1.750 107.009 108.800 -0.069 0.000 2.440 231 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 231 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 231 G C 1.573 176.410 174.900 -0.105 0.000 1.154 231 G CA 1.052 46.083 45.100 -0.115 0.000 0.767 231 G HN 0.707 nan 8.290 nan 0.000 0.552 232 A N 0.152 122.926 122.820 -0.077 0.000 1.930 232 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 232 A C 2.322 179.880 177.584 -0.043 0.000 1.175 232 A CA 1.504 53.503 52.037 -0.064 0.000 0.627 232 A CB -0.349 18.619 19.000 -0.054 0.000 0.815 232 A HN 0.427 nan 8.150 nan 0.000 0.443 233 L N -0.646 120.556 121.223 -0.035 0.000 2.291 233 L HA 0.027 4.367 4.340 -0.000 0.000 0.214 233 L C 2.079 178.941 176.870 -0.014 0.000 1.120 233 L CA 1.179 56.007 54.840 -0.021 0.000 0.799 233 L CB -0.255 41.793 42.059 -0.018 0.000 0.925 233 L HN 0.374 nan 8.230 nan 0.000 0.446 234 L N -1.719 119.489 121.223 -0.025 0.000 2.095 234 L HA -0.152 4.188 4.340 -0.000 0.000 0.204 234 L C 2.335 179.205 176.870 -0.001 0.000 1.080 234 L CA 0.820 55.651 54.840 -0.016 0.000 0.759 234 L CB -0.531 41.507 42.059 -0.035 0.000 0.914 234 L HN 0.257 nan 8.230 nan 0.000 0.439 235 L N -0.347 120.866 121.223 -0.017 0.000 2.079 235 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 235 L C 2.294 179.176 176.870 0.020 0.000 1.081 235 L CA 1.547 56.390 54.840 0.005 0.000 0.752 235 L CB -0.229 41.815 42.059 -0.026 0.000 0.896 235 L HN 0.125 nan 8.230 nan 0.000 0.433 236 I N -1.207 119.367 120.570 0.007 0.000 2.353 236 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 236 I C 2.331 178.470 176.117 0.037 0.000 1.119 236 I CA 0.892 62.201 61.300 0.016 0.000 1.417 236 I CB -1.274 36.725 38.000 -0.002 0.000 1.078 236 I HN 0.304 nan 8.210 nan 0.000 0.421 237 L N 1.662 122.908 121.223 0.039 0.000 1.990 237 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 237 L C 2.587 179.506 176.870 0.082 0.000 1.072 237 L CA 2.436 57.312 54.840 0.060 0.000 0.755 237 L CB -1.013 41.077 42.059 0.051 0.000 0.889 237 L HN 0.205 nan 8.230 nan 0.000 0.432 238 A N -0.876 121.991 122.820 0.077 0.000 1.877 238 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 238 A C 2.262 179.914 177.584 0.112 0.000 1.186 238 A CA 1.918 54.012 52.037 0.096 0.000 0.620 238 A CB -1.084 17.975 19.000 0.098 0.000 0.822 238 A HN 0.503 nan 8.150 nan 0.000 0.443 239 L N -0.882 120.401 121.223 0.099 0.000 1.989 239 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 239 L C 2.382 179.318 176.870 0.111 0.000 1.071 239 L CA 2.182 57.086 54.840 0.106 0.000 0.749 239 L CB -0.439 41.668 42.059 0.079 0.000 0.890 239 L HN 0.314 nan 8.230 nan 0.000 0.431 240 M N -1.370 118.285 119.600 0.093 0.000 2.254 240 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 240 M C 2.343 178.711 176.300 0.113 0.000 1.066 240 M CA 1.370 56.721 55.300 0.085 0.000 1.123 240 M CB -1.022 31.612 32.600 0.055 0.000 1.388 240 M HN 0.301 nan 8.290 nan 0.000 0.425 241 L N -0.408 120.918 121.223 0.172 0.000 2.017 241 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 241 L C 2.404 179.425 176.870 0.252 0.000 1.073 241 L CA 0.835 55.848 54.840 0.288 0.000 0.745 241 L CB -0.688 41.518 42.059 0.244 0.000 0.894 241 L HN 0.187 nan 8.230 nan 0.000 0.432 242 L N -0.463 120.870 121.223 0.183 0.000 1.971 242 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 242 L C 2.571 179.537 176.870 0.160 0.000 1.072 242 L CA 2.063 57.004 54.840 0.168 0.000 0.758 242 L CB -0.762 41.398 42.059 0.168 0.000 0.889 242 L HN 0.245 nan 8.230 nan 0.000 0.433 243 V N -2.374 117.637 119.914 0.162 0.000 2.667 243 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 243 V C 1.850 178.044 176.094 0.167 0.000 1.065 243 V CA 1.643 64.062 62.300 0.199 0.000 1.083 243 V CB -0.267 31.704 31.823 0.246 0.000 0.692 243 V HN 0.404 nan 8.190 nan 0.000 0.468 244 L N -2.275 118.971 121.223 0.037 0.000 2.638 244 L HA 0.408 4.748 4.340 -0.000 0.000 0.232 244 L C 1.790 178.377 176.870 -0.472 0.000 1.099 244 L CA 0.356 55.091 54.840 -0.174 0.000 0.883 244 L CB 0.094 41.975 42.059 -0.297 0.000 1.136 244 L HN 0.279 nan 8.230 nan 0.000 0.492 245 F N -0.420 119.581 119.950 0.085 0.000 2.667 245 F HA 0.386 4.913 4.527 -0.000 0.000 0.288 245 F C 1.327 177.144 175.800 0.029 0.000 1.086 245 F CA -0.094 57.935 58.000 0.049 0.000 1.297 245 F CB 0.223 39.248 39.000 0.043 0.000 1.059 245 F HN -0.154 nan 8.300 nan 0.000 0.624 246 A N 0.839 123.779 122.820 0.201 0.000 3.253 246 A HA 0.421 4.741 4.320 -0.000 0.000 0.290 246 A C -1.778 175.842 177.584 0.061 0.000 0.950 246 A CA -0.875 51.230 52.037 0.113 0.000 0.986 246 A CB -0.507 18.563 19.000 0.117 0.000 1.104 246 A HN -0.053 nan 8.150 nan 0.000 0.481 247 P HA -0.158 nan 4.420 nan 0.000 0.219 247 P C 0.015 177.254 177.300 -0.102 0.000 1.144 247 P CA 1.472 64.501 63.100 -0.119 0.000 0.806 247 P CB 0.382 31.824 31.700 -0.430 0.000 0.771 248 D N -2.241 118.132 120.400 -0.045 0.000 2.527 248 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 248 D C 1.575 177.914 176.300 0.064 0.000 1.217 248 D CA -0.291 53.716 54.000 0.012 0.000 0.819 248 D CB -0.189 40.581 40.800 -0.050 0.000 1.061 248 D HN 0.024 nan 8.370 nan 0.000 0.515 249 L N 0.147 121.413 121.223 0.071 0.000 2.042 249 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 249 L C 1.357 178.294 176.870 0.111 0.000 1.076 249 L CA 1.448 56.335 54.840 0.079 0.000 0.749 249 L CB 0.087 42.192 42.059 0.076 0.000 0.893 249 L HN -0.002 nan 8.230 nan 0.000 0.432 250 L N -0.478 120.842 121.223 0.161 0.000 2.728 250 L HA 0.297 4.637 4.340 -0.000 0.000 0.235 250 L C 0.635 177.633 176.870 0.214 0.000 1.197 250 L CA -0.027 54.946 54.840 0.221 0.000 0.992 250 L CB -0.285 41.981 42.059 0.345 0.000 1.263 250 L HN 0.215 nan 8.230 nan 0.000 0.484 251 G N -0.490 108.428 108.800 0.196 0.000 3.378 251 G HA2 0.087 4.047 3.960 -0.000 0.000 0.332 251 G HA3 0.087 4.047 3.960 -0.000 0.000 0.332 251 G C -0.671 174.385 174.900 0.260 0.000 1.490 251 G CA -0.379 44.868 45.100 0.246 0.000 1.068 251 G HN 0.008 nan 8.290 nan 0.000 0.492 252 D N 3.612 124.174 120.400 0.270 0.000 2.570 252 D HA -0.028 4.612 4.640 -0.000 0.000 0.243 252 D C -0.734 175.757 176.300 0.318 0.000 1.171 252 D CA -0.635 53.535 54.000 0.282 0.000 0.879 252 D CB 1.869 42.837 40.800 0.281 0.000 1.143 252 D HN 0.195 nan 8.370 nan 0.000 0.511 253 P HA -0.091 nan 4.420 nan 0.000 0.223 253 P C 0.751 178.235 177.300 0.306 0.000 1.151 253 P CA 0.455 63.712 63.100 0.261 0.000 0.787 253 P CB 0.331 32.109 31.700 0.131 0.000 0.788 254 D N -0.410 120.153 120.400 0.272 0.000 2.411 254 D HA -0.130 4.510 4.640 -0.000 0.000 0.226 254 D C 1.201 177.644 176.300 0.238 0.000 0.988 254 D CA 0.794 54.926 54.000 0.220 0.000 0.938 254 D CB -0.102 40.782 40.800 0.140 0.000 0.883 254 D HN 0.186 nan 8.370 nan 0.000 0.525 255 N N -1.389 117.496 118.700 0.307 0.000 2.239 255 N HA -0.025 4.715 4.740 -0.000 0.000 0.208 255 N C -0.373 175.266 175.510 0.214 0.000 1.200 255 N CA -0.149 53.040 53.050 0.233 0.000 0.895 255 N CB 0.517 39.091 38.487 0.145 0.000 1.085 255 N HN -0.048 nan 8.380 nan 0.000 0.500 256 Y N 1.697 122.155 120.300 0.264 0.000 2.546 256 Y HA 0.071 4.621 4.550 -0.000 0.000 0.351 256 Y C 1.187 177.301 175.900 0.358 0.000 1.266 256 Y CA 0.441 58.787 58.100 0.410 0.000 1.487 256 Y CB -0.146 38.465 38.460 0.251 0.000 1.365 256 Y HN 0.122 nan 8.280 nan 0.000 0.642 257 T N -0.003 114.820 114.554 0.449 0.000 0.557 257 T HA -0.123 4.227 4.350 -0.000 0.000 0.772 257 T C -2.853 171.657 174.700 -0.316 0.000 0.992 257 T CA -1.329 60.765 62.100 -0.009 0.000 4.067 257 T CB -1.151 67.734 68.868 0.029 0.000 2.297 257 T HN 0.402 nan 8.240 nan 0.000 0.397 258 P HA 0.469 nan 4.420 nan 0.000 0.269 258 P C 0.231 177.315 177.300 -0.359 0.000 1.209 258 P CA 0.345 62.957 63.100 -0.813 0.000 0.776 258 P CB 0.316 31.551 31.700 -0.775 0.000 0.876 259 A N 3.122 125.734 122.820 -0.347 0.000 2.540 259 A HA -0.041 4.279 4.320 -0.000 0.000 0.264 259 A C 0.542 177.841 177.584 -0.475 0.000 1.080 259 A CA 0.400 52.131 52.037 -0.511 0.000 0.776 259 A CB -1.028 17.314 19.000 -1.097 0.000 1.011 259 A HN 0.537 nan 8.150 nan 0.000 0.514 260 N N 3.964 122.460 118.700 -0.340 0.000 2.457 260 N HA 0.273 5.013 4.740 -0.000 0.000 0.250 260 N C -2.185 173.104 175.510 -0.368 0.000 0.982 260 N CA -1.784 51.091 53.050 -0.292 0.000 0.941 260 N CB 1.656 40.071 38.487 -0.121 0.000 1.120 260 N HN 0.176 nan 8.380 nan 0.000 0.505 261 P HA -0.037 nan 4.420 nan 0.000 0.226 261 P C 0.612 177.916 177.300 0.007 0.000 1.146 261 P CA 1.042 63.719 63.100 -0.704 0.000 0.773 261 P CB 0.319 31.659 31.700 -0.599 0.000 0.772 262 L N -3.437 117.820 121.223 0.056 0.000 2.731 262 L HA 0.203 4.543 4.340 -0.000 0.000 0.240 262 L C 1.855 178.781 176.870 0.094 0.000 1.120 262 L CA -0.011 54.887 54.840 0.097 0.000 0.913 262 L CB -0.545 41.522 42.059 0.014 0.000 1.213 262 L HN -0.121 nan 8.230 nan 0.000 0.515 263 N N 1.035 119.798 118.700 0.106 0.000 2.057 263 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 263 N C -0.098 175.266 175.510 -0.243 0.000 1.093 263 N CA 1.754 54.790 53.050 -0.023 0.000 0.902 263 N CB -0.161 38.305 38.487 -0.035 0.000 1.040 263 N HN 0.145 nan 8.380 nan 0.000 0.435 264 T N 1.056 115.128 114.554 -0.803 0.000 1.058 264 T HA -0.053 4.297 4.350 -0.000 0.000 0.720 264 T C -2.741 171.633 174.700 -0.545 0.000 0.979 264 T CA -0.646 60.807 62.100 -1.079 0.000 3.809 264 T CB -0.774 67.660 68.868 -0.724 0.000 2.164 264 T HN 0.224 nan 8.240 nan 0.000 0.397 265 P HA 0.218 nan 4.420 nan 0.000 0.270 265 P C -1.524 175.665 177.300 -0.185 0.000 1.223 265 P CA -1.284 61.669 63.100 -0.245 0.000 0.785 265 P CB 0.331 31.894 31.700 -0.228 0.000 0.923 266 P HA -0.109 nan 4.420 nan 0.000 0.210 266 P C 0.305 177.656 177.300 0.085 0.000 1.192 266 P CA 1.459 64.583 63.100 0.041 0.000 0.913 266 P CB -0.608 31.154 31.700 0.104 0.000 0.774 267 H N 0.327 119.386 119.070 -0.018 0.000 2.815 267 H HA 0.161 4.717 4.556 -0.000 0.000 0.350 267 H C -0.211 175.114 175.328 -0.004 0.000 1.080 267 H CA -0.265 55.785 56.048 0.002 0.000 1.433 267 H CB -0.196 29.578 29.762 0.019 0.000 1.432 267 H HN 0.058 nan 8.280 nan 0.000 0.592 268 I N 3.378 123.911 120.570 -0.061 0.000 2.479 268 I HA 0.092 4.261 4.170 -0.000 0.000 0.279 268 I C 0.167 176.238 176.117 -0.077 0.000 1.102 268 I CA -0.453 60.776 61.300 -0.118 0.000 1.196 268 I CB 0.265 38.258 38.000 -0.012 0.000 1.427 268 I HN 0.485 nan 8.210 nan 0.000 0.503 269 K N 7.604 127.956 120.400 -0.080 0.000 2.253 269 K HA 0.543 4.863 4.320 -0.000 0.000 0.277 269 K C -2.528 173.976 176.600 -0.160 0.000 1.053 269 K CA -1.418 54.861 56.287 -0.013 0.000 0.892 269 K CB 0.943 33.583 32.500 0.233 0.000 1.102 269 K HN 0.030 nan 8.250 nan 0.000 0.469 270 P HA -0.082 nan 4.420 nan 0.000 0.270 270 P C -0.599 176.510 177.300 -0.320 0.000 1.221 270 P CA -0.003 62.885 63.100 -0.354 0.000 0.788 270 P CB 0.367 31.855 31.700 -0.353 0.000 0.904 271 E N 0.999 120.866 120.200 -0.555 0.000 2.459 271 E HA -0.117 4.233 4.350 -0.000 0.000 0.264 271 E C 1.553 177.729 176.600 -0.707 0.000 1.055 271 E CA 0.211 56.163 56.400 -0.746 0.000 0.957 271 E CB 0.095 28.966 29.700 -1.382 0.000 0.952 271 E HN 0.677 nan 8.360 nan 0.000 0.448 272 W N 3.958 124.967 121.300 -0.486 0.000 2.350 272 W HA -0.262 4.397 4.660 -0.000 0.000 0.289 272 W C 1.288 177.714 176.519 -0.155 0.000 1.215 272 W CA 1.083 58.300 57.345 -0.213 0.000 1.236 272 W CB -0.903 28.536 29.460 -0.036 0.000 1.130 272 W HN 0.622 nan 8.180 nan 0.000 0.541 273 Y N -2.156 117.551 120.300 -0.989 0.000 2.578 273 Y HA 0.161 4.711 4.550 -0.000 0.000 0.297 273 Y C 1.253 176.735 175.900 -0.697 0.000 1.176 273 Y CA 0.213 57.710 58.100 -1.005 0.000 1.315 273 Y CB -1.513 35.772 38.460 -1.958 0.000 1.031 273 Y HN -0.210 nan 8.280 nan 0.000 0.524 274 F N -0.412 119.375 119.950 -0.272 0.000 2.678 274 F HA 0.270 4.797 4.527 -0.000 0.000 0.305 274 F C 1.635 177.318 175.800 -0.196 0.000 1.090 274 F CA -0.821 57.045 58.000 -0.223 0.000 1.272 274 F CB -0.270 38.543 39.000 -0.311 0.000 1.060 274 F HN 0.057 nan 8.300 nan 0.000 0.576 275 L N -0.156 121.116 121.223 0.081 0.000 2.012 275 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 275 L C 2.712 179.641 176.870 0.098 0.000 1.073 275 L CA 1.864 56.775 54.840 0.118 0.000 0.748 275 L CB -0.925 41.236 42.059 0.171 0.000 0.891 275 L HN 0.280 nan 8.230 nan 0.000 0.431 276 F N 0.781 120.764 119.950 0.056 0.000 2.115 276 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 276 F C 2.301 178.066 175.800 -0.058 0.000 1.092 276 F CA 1.421 59.405 58.000 -0.026 0.000 1.245 276 F CB -0.807 38.139 39.000 -0.091 0.000 0.995 276 F HN -0.051 nan 8.300 nan 0.000 0.481 277 A N -0.943 121.187 122.820 -1.150 0.000 1.975 277 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 277 A C 2.083 179.467 177.584 -0.333 0.000 1.170 277 A CA 0.862 52.330 52.037 -0.948 0.000 0.656 277 A CB -1.483 16.889 19.000 -1.045 0.000 0.821 277 A HN 0.609 nan 8.150 nan 0.000 0.449 278 Y N 0.955 121.063 120.300 -0.320 0.000 2.145 278 Y HA -0.082 4.468 4.550 -0.000 0.000 0.286 278 Y C 2.654 178.463 175.900 -0.152 0.000 1.145 278 Y CA 1.054 59.038 58.100 -0.193 0.000 1.148 278 Y CB -0.701 37.678 38.460 -0.136 0.000 0.981 278 Y HN 0.325 nan 8.280 nan 0.000 0.507 279 A N 0.834 123.585 122.820 -0.115 0.000 1.870 279 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 279 A C 2.354 179.838 177.584 -0.167 0.000 1.224 279 A CA 2.670 54.608 52.037 -0.164 0.000 0.650 279 A CB -1.459 17.487 19.000 -0.091 0.000 0.836 279 A HN 0.574 nan 8.150 nan 0.000 0.454 280 I N -0.754 119.729 120.570 -0.145 0.000 2.194 280 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 280 I C 2.517 178.583 176.117 -0.085 0.000 1.093 280 I CA 1.778 63.027 61.300 -0.086 0.000 1.355 280 I CB -0.328 37.614 38.000 -0.098 0.000 1.046 280 I HN 0.562 nan 8.210 nan 0.000 0.413 281 L N 1.807 122.943 121.223 -0.145 0.000 2.017 281 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 281 L C 2.554 179.323 176.870 -0.169 0.000 1.073 281 L CA 1.778 56.534 54.840 -0.141 0.000 0.745 281 L CB -0.581 41.388 42.059 -0.152 0.000 0.894 281 L HN 0.223 nan 8.230 nan 0.000 0.432 282 R N -1.013 119.328 120.500 -0.265 0.000 2.320 282 R HA 0.151 4.491 4.340 -0.000 0.000 0.211 282 R C 1.447 177.657 176.300 -0.151 0.000 0.931 282 R CA 0.745 56.701 56.100 -0.241 0.000 1.071 282 R CB -0.632 29.446 30.300 -0.369 0.000 1.025 282 R HN 0.363 nan 8.270 nan 0.000 0.495 283 S N 1.369 117.000 115.700 -0.113 0.000 2.387 283 S HA 0.080 4.550 4.470 -0.000 0.000 0.226 283 S C 1.135 175.710 174.600 -0.041 0.000 1.026 283 S CA 0.426 58.589 58.200 -0.062 0.000 0.972 283 S CB -0.030 63.155 63.200 -0.025 0.000 0.814 283 S HN 0.246 nan 8.310 nan 0.000 0.477 284 I N 2.845 123.389 120.570 -0.043 0.000 2.395 284 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 284 I C -1.673 174.419 176.117 -0.041 0.000 1.023 284 I CA -1.909 59.370 61.300 -0.035 0.000 1.350 284 I CB 1.034 39.013 38.000 -0.035 0.000 1.409 284 I HN -0.005 nan 8.210 nan 0.000 0.507 285 P HA -0.119 nan 4.420 nan 0.000 0.216 285 P C 0.494 177.779 177.300 -0.024 0.000 1.153 285 P CA 0.910 63.994 63.100 -0.026 0.000 0.848 285 P CB 0.043 31.734 31.700 -0.016 0.000 0.787 286 N N 0.524 119.211 118.700 -0.023 0.000 2.411 286 N HA -0.072 4.668 4.740 -0.000 0.000 0.265 286 N C 1.173 176.669 175.510 -0.022 0.000 1.266 286 N CA 0.399 53.437 53.050 -0.020 0.000 0.889 286 N CB 0.432 38.905 38.487 -0.023 0.000 1.069 286 N HN -0.003 nan 8.380 nan 0.000 0.476 287 K N 2.268 122.660 120.400 -0.014 0.000 2.032 287 K HA -0.244 4.076 4.320 -0.000 0.000 0.218 287 K C 1.724 178.314 176.600 -0.017 0.000 1.054 287 K CA 1.635 57.916 56.287 -0.010 0.000 0.941 287 K CB -0.113 32.389 32.500 0.003 0.000 0.720 287 K HN 0.476 nan 8.250 nan 0.000 0.449 288 L N 0.249 121.462 121.223 -0.017 0.000 2.044 288 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 288 L C 2.186 179.038 176.870 -0.030 0.000 1.075 288 L CA 2.136 56.964 54.840 -0.021 0.000 0.747 288 L CB -0.977 41.071 42.059 -0.019 0.000 0.903 288 L HN 0.239 nan 8.230 nan 0.000 0.435 289 G N -0.815 107.965 108.800 -0.033 0.000 2.469 289 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 289 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 289 G C 1.483 176.360 174.900 -0.038 0.000 1.150 289 G CA 0.716 45.791 45.100 -0.041 0.000 0.763 289 G HN 0.614 nan 8.290 nan 0.000 0.561 290 G N -0.065 108.714 108.800 -0.035 0.000 2.433 290 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 290 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 290 G C 1.787 176.668 174.900 -0.032 0.000 1.186 290 G CA 1.166 46.243 45.100 -0.039 0.000 0.779 290 G HN 0.387 nan 8.290 nan 0.000 0.543 291 V N 0.235 120.130 119.914 -0.030 0.000 2.343 291 V HA -0.067 4.053 4.120 -0.000 0.000 0.247 291 V C 2.880 178.968 176.094 -0.010 0.000 1.051 291 V CA 1.679 63.962 62.300 -0.028 0.000 1.036 291 V CB -0.236 31.567 31.823 -0.032 0.000 0.654 291 V HN 0.264 nan 8.190 nan 0.000 0.451 292 L N 0.365 121.580 121.223 -0.014 0.000 2.131 292 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 292 L C 2.539 179.432 176.870 0.038 0.000 1.092 292 L CA 2.264 57.099 54.840 -0.008 0.000 0.759 292 L CB -0.962 41.069 42.059 -0.048 0.000 0.903 292 L HN 0.385 nan 8.230 nan 0.000 0.435 293 A N -1.295 121.544 122.820 0.031 0.000 1.930 293 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 293 A C 2.154 179.848 177.584 0.184 0.000 1.176 293 A CA 1.316 53.406 52.037 0.087 0.000 0.632 293 A CB -0.627 18.380 19.000 0.013 0.000 0.819 293 A HN 0.340 nan 8.150 nan 0.000 0.445 294 L N -0.006 121.267 121.223 0.084 0.000 2.005 294 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 294 L C 2.585 179.505 176.870 0.083 0.000 1.072 294 L CA 2.218 57.083 54.840 0.041 0.000 0.744 294 L CB -1.084 40.949 42.059 -0.043 0.000 0.895 294 L HN 0.351 nan 8.230 nan 0.000 0.433 295 A N -0.265 122.604 122.820 0.081 0.000 1.893 295 A HA -0.403 3.917 4.320 -0.000 0.000 0.222 295 A C 2.447 180.191 177.584 0.266 0.000 1.309 295 A CA 2.694 54.808 52.037 0.128 0.000 0.681 295 A CB -1.772 17.285 19.000 0.095 0.000 0.842 295 A HN 0.635 nan 8.150 nan 0.000 0.468 296 F N 1.059 121.089 119.950 0.132 0.000 2.451 296 F HA -0.139 4.387 4.527 -0.000 0.000 0.299 296 F C 2.616 178.691 175.800 0.459 0.000 1.101 296 F CA 1.142 59.284 58.000 0.236 0.000 1.436 296 F CB 0.089 39.167 39.000 0.129 0.000 1.074 296 F HN 0.412 nan 8.300 nan 0.000 0.553 297 S N -0.190 115.761 115.700 0.419 0.000 2.453 297 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 297 S C 1.414 176.137 174.600 0.205 0.000 1.005 297 S CA 1.065 59.424 58.200 0.264 0.000 0.949 297 S CB -0.375 62.866 63.200 0.069 0.000 0.774 297 S HN 0.416 nan 8.310 nan 0.000 0.510 298 I N 0.635 121.328 120.570 0.204 0.000 3.194 298 I HA 0.237 4.407 4.170 -0.000 0.000 0.271 298 I C 1.963 178.175 176.117 0.158 0.000 1.150 298 I CA 0.224 61.644 61.300 0.199 0.000 1.440 298 I CB -0.268 37.853 38.000 0.201 0.000 1.276 298 I HN 0.138 nan 8.210 nan 0.000 0.457 299 L N 0.714 122.045 121.223 0.180 0.000 2.351 299 L HA -0.229 4.111 4.340 -0.000 0.000 0.220 299 L C 2.497 179.486 176.870 0.198 0.000 1.127 299 L CA 1.081 56.041 54.840 0.199 0.000 0.786 299 L CB -0.694 41.521 42.059 0.259 0.000 0.914 299 L HN 0.302 nan 8.230 nan 0.000 0.443 300 I N 0.043 120.662 120.570 0.082 0.000 2.381 300 I HA -0.324 3.846 4.170 -0.000 0.000 0.255 300 I C 2.231 178.380 176.117 0.053 0.000 1.140 300 I CA 1.471 62.734 61.300 -0.062 0.000 1.404 300 I CB 0.021 37.850 38.000 -0.284 0.000 1.075 300 I HN 0.178 nan 8.210 nan 0.000 0.433 301 L N -0.018 121.282 121.223 0.129 0.000 2.093 301 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 301 L C 2.500 179.632 176.870 0.437 0.000 1.085 301 L CA 1.080 56.081 54.840 0.267 0.000 0.755 301 L CB -0.773 41.398 42.059 0.187 0.000 0.904 301 L HN 0.262 nan 8.230 nan 0.000 0.435 302 A N -0.634 122.355 122.820 0.282 0.000 2.259 302 A HA -0.082 4.238 4.320 -0.000 0.000 0.212 302 A C 2.159 179.875 177.584 0.220 0.000 1.178 302 A CA 1.030 53.237 52.037 0.283 0.000 0.734 302 A CB -0.419 18.693 19.000 0.186 0.000 0.774 302 A HN 0.391 nan 8.150 nan 0.000 0.481 303 L N -1.440 119.885 121.223 0.169 0.000 2.357 303 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 303 L C 2.192 179.057 176.870 -0.007 0.000 1.075 303 L CA 0.453 55.351 54.840 0.097 0.000 0.830 303 L CB -0.321 41.808 42.059 0.116 0.000 0.996 303 L HN 0.363 nan 8.230 nan 0.000 0.467 304 I N 1.125 121.645 120.570 -0.085 0.000 2.113 304 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 304 I C -0.429 175.416 176.117 -0.454 0.000 1.064 304 I CA 1.940 63.026 61.300 -0.356 0.000 1.320 304 I CB -1.331 36.339 38.000 -0.550 0.000 1.028 304 I HN 0.182 nan 8.210 nan 0.000 0.406 305 P HA -0.199 nan 4.420 nan 0.000 0.217 305 P C 1.757 179.051 177.300 -0.009 0.000 1.151 305 P CA 1.499 64.543 63.100 -0.092 0.000 0.849 305 P CB -0.004 31.685 31.700 -0.019 0.000 0.787 306 L N -2.367 118.848 121.223 -0.015 0.000 2.478 306 L HA -0.040 4.300 4.340 -0.000 0.000 0.223 306 L C 1.333 178.206 176.870 0.005 0.000 1.140 306 L CA 1.121 55.969 54.840 0.014 0.000 0.842 306 L CB -0.411 41.666 42.059 0.030 0.000 0.953 306 L HN -0.085 nan 8.230 nan 0.000 0.452 307 L N -2.202 119.004 121.223 -0.029 0.000 3.154 307 L HA 0.166 4.506 4.340 -0.000 0.000 0.266 307 L C 1.336 178.180 176.870 -0.044 0.000 1.300 307 L CA -0.142 54.670 54.840 -0.046 0.000 1.028 307 L CB -0.138 41.873 42.059 -0.080 0.000 1.412 307 L HN 0.051 nan 8.230 nan 0.000 0.564 308 H N 0.259 119.292 119.070 -0.062 0.000 2.307 308 H HA -0.140 4.416 4.556 -0.000 0.000 0.303 308 H C 1.920 177.222 175.328 -0.044 0.000 1.073 308 H CA 2.179 58.214 56.048 -0.021 0.000 1.338 308 H CB 0.455 30.253 29.762 0.060 0.000 1.389 308 H HN 0.340 nan 8.280 nan 0.000 0.503 309 T N -1.843 112.621 114.554 -0.149 0.000 12.127 309 T HA -0.323 4.027 4.350 -0.000 0.000 0.407 309 T C 0.637 175.199 174.700 -0.231 0.000 1.530 309 T CA 1.519 63.512 62.100 -0.178 0.000 2.499 309 T CB -1.982 66.788 68.868 -0.162 0.000 2.756 309 T HN 0.580 nan 8.240 nan 0.000 0.804 310 S N 0.678 116.108 115.700 -0.450 0.000 2.580 310 S HA 0.433 4.903 4.470 -0.000 0.000 0.274 310 S C 0.901 175.384 174.600 -0.195 0.000 1.329 310 S CA 0.073 58.073 58.200 -0.334 0.000 1.036 310 S CB 1.161 64.113 63.200 -0.414 0.000 0.919 310 S HN 0.500 nan 8.310 nan 0.000 0.515 311 K N 1.659 121.910 120.400 -0.247 0.000 2.418 311 K HA 0.099 4.419 4.320 -0.000 0.000 0.195 311 K C 0.291 176.655 176.600 -0.393 0.000 1.035 311 K CA 0.458 56.477 56.287 -0.447 0.000 1.003 311 K CB 0.144 32.086 32.500 -0.929 0.000 0.793 311 K HN 0.627 nan 8.250 nan 0.000 0.494 312 Q N -0.245 119.464 119.800 -0.153 0.000 2.257 312 Q HA 0.250 4.590 4.340 -0.000 0.000 0.262 312 Q C 0.549 176.590 176.000 0.067 0.000 0.997 312 Q CA -0.398 55.401 55.803 -0.007 0.000 0.873 312 Q CB 2.071 30.889 28.738 0.133 0.000 1.312 312 Q HN -0.036 nan 8.270 nan 0.000 0.450 313 R N 0.454 120.952 120.500 -0.003 0.000 2.057 313 R HA 0.007 4.347 4.340 -0.000 0.000 0.229 313 R C 0.800 177.038 176.300 -0.102 0.000 1.136 313 R CA 0.879 56.904 56.100 -0.124 0.000 0.952 313 R CB 0.110 30.297 30.300 -0.188 0.000 0.848 313 R HN 0.563 nan 8.270 nan 0.000 0.430 314 S N -1.019 114.634 115.700 -0.079 0.000 2.707 314 S HA 0.164 4.634 4.470 -0.000 0.000 0.276 314 S C 0.895 175.324 174.600 -0.285 0.000 1.179 314 S CA -0.569 57.544 58.200 -0.145 0.000 0.992 314 S CB 1.213 64.387 63.200 -0.043 0.000 1.030 314 S HN 0.233 nan 8.310 nan 0.000 0.554 315 M N 1.740 120.966 119.600 -0.622 0.000 2.509 315 M HA 0.123 4.603 4.480 -0.000 0.000 0.250 315 M C 1.880 177.831 176.300 -0.581 0.000 1.132 315 M CA 0.286 55.101 55.300 -0.808 0.000 1.080 315 M CB -0.143 31.523 32.600 -1.557 0.000 1.408 315 M HN 0.854 nan 8.290 nan 0.000 0.484 316 M N 0.123 119.445 119.600 -0.464 0.000 2.144 316 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 316 M C 0.220 176.325 176.300 -0.325 0.000 1.067 316 M CA 2.026 57.115 55.300 -0.350 0.000 1.095 316 M CB -0.042 32.312 32.600 -0.410 0.000 1.365 316 M HN 0.146 nan 8.290 nan 0.000 0.406 317 F N 1.256 121.213 119.950 0.011 0.000 2.639 317 F HA 0.288 4.815 4.527 -0.000 0.000 0.300 317 F C 0.490 176.291 175.800 0.003 0.000 1.109 317 F CA -0.394 57.621 58.000 0.026 0.000 1.335 317 F CB -0.199 38.831 39.000 0.051 0.000 1.014 317 F HN 0.220 nan 8.300 nan 0.000 0.537 318 R N -0.152 120.387 120.500 0.065 0.000 2.402 318 R HA 0.421 4.761 4.340 -0.000 0.000 0.290 318 R C -2.706 173.591 176.300 -0.006 0.000 1.321 318 R CA -1.508 54.605 56.100 0.022 0.000 1.283 318 R CB 0.651 30.958 30.300 0.012 0.000 1.111 318 R HN -0.076 nan 8.270 nan 0.000 0.578 319 P HA -0.132 nan 4.420 nan 0.000 0.219 319 P C 1.440 178.769 177.300 0.048 0.000 1.150 319 P CA 0.278 63.412 63.100 0.058 0.000 0.814 319 P CB 0.212 31.953 31.700 0.069 0.000 0.787 320 L N -0.119 121.122 121.223 0.029 0.000 2.051 320 L HA -0.186 4.154 4.340 -0.000 0.000 0.214 320 L C 1.988 178.865 176.870 0.012 0.000 1.076 320 L CA 2.688 57.540 54.840 0.020 0.000 0.758 320 L CB -1.404 40.658 42.059 0.005 0.000 0.890 320 L HN 0.126 nan 8.230 nan 0.000 0.433 321 S N -2.418 113.268 115.700 -0.024 0.000 2.475 321 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 321 S C 1.629 176.196 174.600 -0.055 0.000 1.042 321 S CA -0.193 57.971 58.200 -0.060 0.000 0.935 321 S CB 0.042 63.167 63.200 -0.125 0.000 0.801 321 S HN 0.343 nan 8.310 nan 0.000 0.509 322 Q N 0.588 120.349 119.800 -0.064 0.000 2.124 322 Q HA -0.256 4.084 4.340 -0.000 0.000 0.215 322 Q C 2.199 178.366 176.000 0.279 0.000 1.015 322 Q CA 2.183 58.041 55.803 0.093 0.000 0.890 322 Q CB -0.687 28.145 28.738 0.158 0.000 0.966 322 Q HN 0.623 nan 8.270 nan 0.000 0.412 323 C N -0.111 119.311 119.300 0.203 0.000 2.457 323 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 323 C C 2.605 177.694 174.990 0.166 0.000 1.309 323 C CA 0.198 59.346 59.018 0.216 0.000 1.735 323 C CB -0.836 26.982 27.740 0.130 0.000 1.992 323 C HN 0.473 nan 8.230 nan 0.000 0.493 324 L N -0.439 120.839 121.223 0.092 0.000 2.156 324 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 324 L C 2.374 179.253 176.870 0.015 0.000 1.095 324 L CA 1.503 56.364 54.840 0.035 0.000 0.770 324 L CB -0.867 41.188 42.059 -0.007 0.000 0.914 324 L HN 0.333 nan 8.230 nan 0.000 0.439 325 F N 0.237 120.090 119.950 -0.160 0.000 2.075 325 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 325 F C 2.121 177.751 175.800 -0.283 0.000 1.113 325 F CA 1.637 59.453 58.000 -0.307 0.000 1.218 325 F CB -0.403 38.314 39.000 -0.470 0.000 0.984 325 F HN -0.052 nan 8.300 nan 0.000 0.472 326 W N 0.185 121.529 121.300 0.073 0.000 2.418 326 W HA -0.003 4.656 4.660 -0.000 0.000 0.292 326 W C 2.608 179.058 176.519 -0.115 0.000 1.213 326 W CA 1.179 58.494 57.345 -0.051 0.000 1.283 326 W CB -0.917 28.591 29.460 0.079 0.000 1.119 326 W HN 0.101 nan 8.180 nan 0.000 0.542 327 A N 0.462 123.360 122.820 0.131 0.000 1.927 327 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 327 A C 1.975 179.526 177.584 -0.056 0.000 1.185 327 A CA 1.713 53.771 52.037 0.035 0.000 0.639 327 A CB -1.089 17.931 19.000 0.033 0.000 0.820 327 A HN 0.368 nan 8.150 nan 0.000 0.451 328 L N -0.504 120.613 121.223 -0.176 0.000 2.042 328 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 328 L C 2.530 179.245 176.870 -0.259 0.000 1.076 328 L CA 1.663 56.346 54.840 -0.262 0.000 0.749 328 L CB -0.270 41.544 42.059 -0.409 0.000 0.893 328 L HN 0.311 nan 8.230 nan 0.000 0.432 329 V N -0.252 119.455 119.914 -0.345 0.000 2.307 329 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 329 V C 2.677 178.729 176.094 -0.070 0.000 1.045 329 V CA 1.678 63.828 62.300 -0.250 0.000 1.024 329 V CB -0.752 30.924 31.823 -0.244 0.000 0.651 329 V HN 0.535 nan 8.190 nan 0.000 0.449 330 A N -0.201 122.619 122.820 0.001 0.000 2.015 330 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 330 A C 1.973 179.575 177.584 0.030 0.000 1.163 330 A CA 1.940 53.993 52.037 0.026 0.000 0.646 330 A CB -0.606 18.421 19.000 0.044 0.000 0.806 330 A HN 0.607 nan 8.150 nan 0.000 0.448 331 D N -0.164 120.247 120.400 0.018 0.000 2.117 331 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 331 D C 1.793 178.132 176.300 0.065 0.000 0.982 331 D CA 1.038 55.069 54.000 0.051 0.000 0.828 331 D CB -0.168 40.659 40.800 0.046 0.000 0.967 331 D HN 0.414 nan 8.370 nan 0.000 0.464 332 L N -0.196 121.035 121.223 0.014 0.000 2.083 332 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 332 L C 2.292 179.184 176.870 0.036 0.000 1.083 332 L CA 0.365 55.197 54.840 -0.013 0.000 0.752 332 L CB -0.344 41.614 42.059 -0.168 0.000 0.899 332 L HN 0.218 nan 8.230 nan 0.000 0.433 333 L N -0.308 120.937 121.223 0.036 0.000 2.083 333 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 333 L C 2.524 179.489 176.870 0.159 0.000 1.083 333 L CA 2.205 57.088 54.840 0.071 0.000 0.752 333 L CB -0.885 41.191 42.059 0.030 0.000 0.899 333 L HN 0.275 nan 8.230 nan 0.000 0.433 334 T N -0.969 113.695 114.554 0.183 0.000 2.684 334 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 334 T C 2.016 176.896 174.700 0.300 0.000 1.036 334 T CA 1.903 64.208 62.100 0.342 0.000 1.148 334 T CB -0.639 68.398 68.868 0.281 0.000 0.863 334 T HN 0.326 nan 8.240 nan 0.000 0.436 335 L N 1.213 122.543 121.223 0.179 0.000 2.141 335 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 335 L C 3.207 180.162 176.870 0.141 0.000 1.094 335 L CA 1.536 56.448 54.840 0.121 0.000 0.763 335 L CB -0.941 41.184 42.059 0.111 0.000 0.908 335 L HN 0.465 nan 8.230 nan 0.000 0.437 336 T N -1.939 112.739 114.554 0.207 0.000 2.737 336 T HA -0.291 4.059 4.350 -0.000 0.000 0.265 336 T C 1.606 176.434 174.700 0.214 0.000 1.038 336 T CA 1.246 63.483 62.100 0.228 0.000 1.144 336 T CB -0.565 68.464 68.868 0.268 0.000 0.866 336 T HN 0.512 nan 8.240 nan 0.000 0.434 337 W N 1.769 123.083 121.300 0.022 0.000 2.318 337 W HA -0.079 4.581 4.660 -0.000 0.000 0.313 337 W C 1.827 178.294 176.519 -0.087 0.000 1.221 337 W CA 1.073 58.402 57.345 -0.026 0.000 1.266 337 W CB -0.656 28.787 29.460 -0.030 0.000 1.150 337 W HN 0.211 nan 8.180 nan 0.000 0.496 338 I N 0.990 121.329 120.570 -0.386 0.000 2.353 338 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 338 I C 2.514 178.385 176.117 -0.410 0.000 1.119 338 I CA 1.795 62.664 61.300 -0.718 0.000 1.417 338 I CB -1.912 35.781 38.000 -0.512 0.000 1.078 338 I HN 0.251 nan 8.210 nan 0.000 0.421 339 G N 0.389 109.092 108.800 -0.161 0.000 2.422 339 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 339 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 339 G C 1.498 176.428 174.900 0.050 0.000 1.140 339 G CA 0.604 45.702 45.100 -0.003 0.000 0.775 339 G HN 0.489 nan 8.290 nan 0.000 0.545 340 G N -0.894 107.898 108.800 -0.013 0.000 3.229 340 G HA2 0.359 4.319 3.960 -0.000 0.000 0.214 340 G HA3 0.359 4.319 3.960 -0.000 0.000 0.214 340 G C 0.127 174.976 174.900 -0.084 0.000 1.256 340 G CA 0.038 45.138 45.100 -0.001 0.000 1.042 340 G HN 0.379 nan 8.290 nan 0.000 0.497 341 Q N -0.944 118.758 119.800 -0.162 0.000 2.443 341 Q HA 0.321 4.661 4.340 -0.000 0.000 0.258 341 Q C -2.686 173.167 176.000 -0.245 0.000 0.967 341 Q CA -1.123 54.474 55.803 -0.343 0.000 0.951 341 Q CB 2.584 30.798 28.738 -0.873 0.000 1.459 341 Q HN -0.043 nan 8.270 nan 0.000 0.415 342 P HA 0.048 nan 4.420 nan 0.000 0.269 342 P C -0.846 176.457 177.300 0.005 0.000 1.217 342 P CA -0.246 62.861 63.100 0.012 0.000 0.783 342 P CB 0.520 32.274 31.700 0.091 0.000 0.898 343 V N 2.198 122.115 119.914 0.005 0.000 2.284 343 V HA 0.380 4.500 4.120 -0.000 0.000 0.260 343 V C 0.292 176.401 176.094 0.026 0.000 1.084 343 V CA 0.366 62.660 62.300 -0.010 0.000 0.894 343 V CB -1.007 30.785 31.823 -0.052 0.000 1.119 343 V HN 0.591 nan 8.190 nan 0.000 0.484 344 E N 0.453 120.687 120.200 0.056 0.000 2.411 344 E HA 0.162 4.512 4.350 -0.000 0.000 0.279 344 E C 0.428 177.073 176.600 0.075 0.000 1.132 344 E CA -0.714 55.732 56.400 0.077 0.000 0.876 344 E CB 1.059 30.814 29.700 0.092 0.000 1.335 344 E HN 0.613 nan 8.360 nan 0.000 0.436 345 H N 1.759 120.822 119.070 -0.012 0.000 2.287 345 H HA -0.101 4.455 4.556 -0.000 0.000 0.292 345 H C -1.127 174.186 175.328 -0.026 0.000 1.068 345 H CA 2.808 58.839 56.048 -0.029 0.000 1.192 345 H CB -0.570 29.163 29.762 -0.048 0.000 1.360 345 H HN 0.262 nan 8.280 nan 0.000 0.516 346 P HA -0.173 nan 4.420 nan 0.000 0.203 346 P C 0.801 177.975 177.300 -0.210 0.000 1.202 346 P CA 1.434 64.093 63.100 -0.735 0.000 0.917 346 P CB -0.327 31.020 31.700 -0.589 0.000 0.750 347 Y N -1.447 118.706 120.300 -0.245 0.000 2.638 347 Y HA -0.321 4.229 4.550 -0.000 0.000 0.494 347 Y C 2.434 178.205 175.900 -0.215 0.000 0.884 347 Y CA 1.043 58.983 58.100 -0.267 0.000 3.373 347 Y CB -2.553 35.767 38.460 -0.234 0.000 0.823 347 Y HN -0.036 nan 8.280 nan 0.000 0.567 348 I N -0.007 120.567 120.570 0.006 0.000 2.076 348 I HA -0.340 3.830 4.170 -0.000 0.000 0.237 348 I C 2.397 178.496 176.117 -0.030 0.000 1.059 348 I CA 2.877 64.160 61.300 -0.028 0.000 1.317 348 I CB -0.643 37.353 38.000 -0.008 0.000 1.037 348 I HN 0.607 nan 8.210 nan 0.000 0.398 349 T N -0.729 113.808 114.554 -0.027 0.000 2.942 349 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 349 T C 1.978 176.683 174.700 0.009 0.000 1.062 349 T CA 0.497 62.595 62.100 -0.004 0.000 1.139 349 T CB -0.338 68.533 68.868 0.006 0.000 0.883 349 T HN 0.317 nan 8.240 nan 0.000 0.468 350 I N 2.432 123.008 120.570 0.009 0.000 2.202 350 I HA 0.011 4.181 4.170 -0.000 0.000 0.242 350 I C 2.521 178.655 176.117 0.029 0.000 1.091 350 I CA 1.923 63.249 61.300 0.044 0.000 1.368 350 I CB -1.481 36.579 38.000 0.100 0.000 1.058 350 I HN 0.378 nan 8.210 nan 0.000 0.410 351 G N 0.684 109.467 108.800 -0.028 0.000 2.505 351 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 351 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 351 G C 1.524 176.417 174.900 -0.011 0.000 1.145 351 G CA 0.891 45.959 45.100 -0.052 0.000 0.761 351 G HN 0.600 nan 8.290 nan 0.000 0.571 352 Q N -0.459 119.340 119.800 -0.002 0.000 2.124 352 Q HA 0.042 4.382 4.340 -0.000 0.000 0.202 352 Q C 2.691 178.722 176.000 0.052 0.000 0.977 352 Q CA 0.906 56.721 55.803 0.021 0.000 0.850 352 Q CB -0.184 28.563 28.738 0.015 0.000 0.901 352 Q HN 0.475 nan 8.270 nan 0.000 0.429 353 L N -0.284 120.972 121.223 0.054 0.000 2.095 353 L HA -0.057 4.283 4.340 -0.000 0.000 0.204 353 L C 2.508 179.431 176.870 0.089 0.000 1.080 353 L CA 0.623 55.505 54.840 0.070 0.000 0.759 353 L CB -0.522 41.575 42.059 0.064 0.000 0.914 353 L HN 0.176 nan 8.230 nan 0.000 0.439 354 A N -0.357 122.516 122.820 0.088 0.000 1.883 354 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 354 A C 2.493 180.155 177.584 0.129 0.000 1.186 354 A CA 2.232 54.331 52.037 0.103 0.000 0.624 354 A CB -0.775 18.284 19.000 0.099 0.000 0.822 354 A HN 0.360 nan 8.150 nan 0.000 0.444 355 S N -0.560 115.213 115.700 0.123 0.000 2.369 355 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 355 S C 1.941 176.736 174.600 0.324 0.000 1.043 355 S CA 1.787 60.103 58.200 0.193 0.000 1.074 355 S CB -0.754 62.534 63.200 0.147 0.000 0.962 355 S HN 0.386 nan 8.310 nan 0.000 0.433 356 V N 1.654 121.710 119.914 0.236 0.000 2.278 356 V HA -0.215 3.905 4.120 -0.000 0.000 0.251 356 V C 2.266 178.493 176.094 0.221 0.000 1.062 356 V CA 2.044 64.482 62.300 0.230 0.000 1.038 356 V CB -0.710 31.193 31.823 0.133 0.000 0.646 356 V HN 0.369 nan 8.190 nan 0.000 0.447 357 L N -0.930 120.388 121.223 0.158 0.000 2.046 357 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 357 L C 2.264 179.173 176.870 0.065 0.000 1.077 357 L CA 2.055 56.956 54.840 0.100 0.000 0.747 357 L CB -0.905 41.202 42.059 0.079 0.000 0.896 357 L HN 0.466 nan 8.230 nan 0.000 0.432 358 Y N -0.342 119.926 120.300 -0.054 0.000 2.014 358 Y HA -0.386 4.164 4.550 -0.000 0.000 0.272 358 Y C 2.226 177.939 175.900 -0.312 0.000 1.164 358 Y CA 2.460 60.430 58.100 -0.216 0.000 1.114 358 Y CB -0.734 37.546 38.460 -0.300 0.000 0.961 358 Y HN 0.209 nan 8.280 nan 0.000 0.489 359 F N -0.810 119.194 119.950 0.090 0.000 2.269 359 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 359 F C 2.160 177.925 175.800 -0.058 0.000 1.082 359 F CA 1.249 59.239 58.000 -0.016 0.000 1.360 359 F CB -0.783 38.280 39.000 0.104 0.000 1.041 359 F HN 0.168 nan 8.300 nan 0.000 0.512 360 L N -0.543 120.745 121.223 0.109 0.000 2.072 360 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 360 L C 2.136 178.988 176.870 -0.029 0.000 1.079 360 L CA 1.397 56.270 54.840 0.055 0.000 0.752 360 L CB -0.558 41.538 42.059 0.063 0.000 0.906 360 L HN 0.054 nan 8.230 nan 0.000 0.436 361 L N -1.012 120.156 121.223 -0.093 0.000 1.994 361 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 361 L C 2.415 179.179 176.870 -0.177 0.000 1.071 361 L CA 1.690 56.449 54.840 -0.134 0.000 0.745 361 L CB -0.519 41.441 42.059 -0.166 0.000 0.892 361 L HN 0.234 nan 8.230 nan 0.000 0.431 362 I N -1.068 119.335 120.570 -0.279 0.000 2.252 362 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 362 I C 2.337 178.357 176.117 -0.162 0.000 1.102 362 I CA 0.935 62.062 61.300 -0.288 0.000 1.385 362 I CB -0.156 37.558 38.000 -0.478 0.000 1.064 362 I HN 0.172 nan 8.210 nan 0.000 0.414 363 L N -0.548 120.623 121.223 -0.086 0.000 2.109 363 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 363 L C 1.926 178.793 176.870 -0.006 0.000 1.086 363 L CA 1.611 56.453 54.840 0.002 0.000 0.760 363 L CB -0.052 42.070 42.059 0.105 0.000 0.910 363 L HN 0.019 nan 8.230 nan 0.000 0.437 364 V N -2.584 117.319 119.914 -0.017 0.000 3.102 364 V HA 0.053 4.173 4.120 -0.000 0.000 0.225 364 V C 1.815 177.892 176.094 -0.028 0.000 1.301 364 V CA 0.227 62.522 62.300 -0.008 0.000 1.308 364 V CB 0.505 32.338 31.823 0.016 0.000 1.129 364 V HN 0.108 nan 8.190 nan 0.000 0.502 365 L N -0.681 120.520 121.223 -0.036 0.000 2.068 365 L HA -0.078 4.261 4.340 -0.000 0.000 0.204 365 L C 2.430 179.268 176.870 -0.054 0.000 1.076 365 L CA 1.639 56.457 54.840 -0.037 0.000 0.753 365 L CB -0.300 41.741 42.059 -0.030 0.000 0.910 365 L HN 0.329 nan 8.230 nan 0.000 0.439 366 M N -0.483 119.070 119.600 -0.079 0.000 2.117 366 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 366 M C -0.377 175.859 176.300 -0.106 0.000 1.065 366 M CA 2.007 57.249 55.300 -0.096 0.000 1.114 366 M CB -1.111 31.416 32.600 -0.121 0.000 1.361 366 M HN 0.068 nan 8.290 nan 0.000 0.408 367 P HA -0.122 nan 4.420 nan 0.000 0.215 367 P C 1.274 178.526 177.300 -0.080 0.000 1.157 367 P CA 1.447 64.488 63.100 -0.098 0.000 0.868 367 P CB -0.201 31.456 31.700 -0.073 0.000 0.788 368 T N -0.711 113.810 114.554 -0.057 0.000 2.777 368 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 368 T C 1.879 176.554 174.700 -0.041 0.000 1.040 368 T CA 1.493 63.569 62.100 -0.040 0.000 1.141 368 T CB -0.932 67.921 68.868 -0.025 0.000 0.868 368 T HN 0.035 nan 8.240 nan 0.000 0.444 369 A N 1.496 124.288 122.820 -0.047 0.000 1.892 369 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 369 A C 2.620 180.171 177.584 -0.054 0.000 1.188 369 A CA 2.059 54.070 52.037 -0.043 0.000 0.631 369 A CB -1.423 17.550 19.000 -0.045 0.000 0.822 369 A HN 0.519 nan 8.150 nan 0.000 0.447 370 G N -1.573 107.172 108.800 -0.091 0.000 2.422 370 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 370 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 370 G C 1.568 176.417 174.900 -0.086 0.000 1.146 370 G CA 1.621 46.649 45.100 -0.121 0.000 0.769 370 G HN 0.438 nan 8.290 nan 0.000 0.547 371 T N 1.275 115.786 114.554 -0.071 0.000 2.708 371 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 371 T C 2.383 177.077 174.700 -0.011 0.000 1.037 371 T CA 1.022 63.099 62.100 -0.039 0.000 1.146 371 T CB -0.185 68.662 68.868 -0.035 0.000 0.865 371 T HN 0.217 nan 8.240 nan 0.000 0.435 372 I N 0.966 121.530 120.570 -0.011 0.000 2.194 372 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 372 I C 2.586 178.714 176.117 0.020 0.000 1.093 372 I CA 1.525 62.828 61.300 0.004 0.000 1.355 372 I CB -0.298 37.702 38.000 0.000 0.000 1.046 372 I HN 0.347 nan 8.210 nan 0.000 0.413 373 E N 0.291 120.502 120.200 0.018 0.000 2.110 373 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 373 E C 1.844 178.500 176.600 0.094 0.000 0.988 373 E CA 1.027 57.454 56.400 0.044 0.000 0.804 373 E CB -0.126 29.593 29.700 0.032 0.000 0.745 373 E HN 0.488 nan 8.360 nan 0.000 0.458 374 N N 0.990 119.744 118.700 0.092 0.000 2.142 374 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 374 N C 1.468 177.074 175.510 0.159 0.000 1.023 374 N CA 0.902 54.052 53.050 0.167 0.000 0.852 374 N CB -0.085 38.454 38.487 0.085 0.000 0.998 374 N HN 0.087 nan 8.380 nan 0.000 0.424 375 K N 0.455 120.907 120.400 0.086 0.000 2.147 375 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 375 K C 1.817 178.448 176.600 0.052 0.000 1.049 375 K CA 0.587 56.912 56.287 0.064 0.000 0.936 375 K CB -0.080 32.443 32.500 0.037 0.000 0.722 375 K HN 0.134 nan 8.250 nan 0.000 0.446 376 L N 0.404 121.656 121.223 0.049 0.000 2.313 376 L HA -0.059 4.281 4.340 -0.000 0.000 0.214 376 L C 1.662 178.536 176.870 0.007 0.000 1.119 376 L CA 0.570 55.425 54.840 0.025 0.000 0.809 376 L CB 0.114 42.188 42.059 0.025 0.000 0.933 376 L HN 0.125 nan 8.230 nan 0.000 0.449 377 L N -0.650 120.592 121.223 0.032 0.000 2.611 377 L HA 0.053 4.393 4.340 -0.000 0.000 0.229 377 L C 0.402 177.196 176.870 -0.127 0.000 1.137 377 L CA -0.020 54.781 54.840 -0.065 0.000 0.901 377 L CB -0.061 41.970 42.059 -0.047 0.000 1.098 377 L HN 0.130 nan 8.230 nan 0.000 0.456 378 K N -0.676 119.715 120.400 -0.016 0.000 3.148 378 K HA -0.227 4.093 4.320 -0.000 0.000 0.267 378 K C -0.469 176.198 176.600 0.112 0.000 0.996 378 K CA 0.553 56.848 56.287 0.013 0.000 0.737 378 K CB -0.979 31.496 32.500 -0.041 0.000 1.308 378 K HN 0.268 nan 8.250 nan 0.000 0.470 379 W N 0.000 121.293 121.300 -0.012 0.000 2.388 379 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 379 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 379 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 379 W HN 0.000 nan 8.180 nan 0.000 0.535