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 1s64_1_D DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.916 176.870 0.077 0.000 1.165 18 L CA 0.000 54.870 54.840 0.049 0.000 0.813 18 L CB 0.000 42.079 42.059 0.033 0.000 0.961 19 D N -0.484 119.959 120.400 0.072 0.000 2.272 19 D HA 0.344 4.983 4.640 -0.001 0.000 0.247 19 D C -0.481 175.921 176.300 0.170 0.000 0.990 19 D CA -0.359 53.708 54.000 0.111 0.000 0.931 19 D CB 1.482 42.322 40.800 0.067 0.000 1.195 19 D HN 0.208 nan 8.370 nan 0.000 0.477 20 F N 1.299 121.284 119.950 0.059 0.000 2.434 20 F HA 0.191 4.717 4.527 -0.001 0.000 0.358 20 F C -0.225 175.604 175.800 0.048 0.000 1.136 20 F CA -1.089 56.975 58.000 0.107 0.000 1.157 20 F CB 0.187 39.268 39.000 0.135 0.000 1.167 20 F HN 0.121 nan 8.300 nan 0.000 0.539 21 L N 7.780 128.736 121.223 -0.444 0.000 2.436 21 L HA 0.108 4.447 4.340 -0.001 0.000 0.244 21 L C 1.948 178.298 176.870 -0.867 0.000 1.396 21 L CA 0.530 55.015 54.840 -0.591 0.000 1.217 21 L CB -1.434 40.257 42.059 -0.614 0.000 1.420 21 L HN 0.678 nan 8.230 nan 0.000 0.434 22 R N 0.368 120.417 120.500 -0.753 0.000 2.112 22 R HA -0.220 4.119 4.340 -0.001 0.000 0.242 22 R C 1.286 177.422 176.300 -0.274 0.000 1.137 22 R CA 2.155 57.949 56.100 -0.510 0.000 0.944 22 R CB 0.174 30.428 30.300 -0.076 0.000 0.857 22 R HN 0.445 nan 8.270 nan 0.000 0.435 23 D N -0.244 120.024 120.400 -0.220 0.000 2.104 23 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 23 D C 2.012 178.195 176.300 -0.195 0.000 0.994 23 D CA 1.216 55.128 54.000 -0.148 0.000 0.830 23 D CB -0.272 40.458 40.800 -0.117 0.000 0.959 23 D HN 0.262 nan 8.370 nan 0.000 0.452 24 R N -0.380 119.919 120.500 -0.334 0.000 2.105 24 R HA -0.141 4.198 4.340 -0.001 0.000 0.239 24 R C 2.148 178.234 176.300 -0.357 0.000 1.135 24 R CA 1.130 57.010 56.100 -0.367 0.000 0.967 24 R CB -0.010 29.989 30.300 -0.502 0.000 0.861 24 R HN 0.345 nan 8.270 nan 0.000 0.442 25 H N -1.007 117.892 119.070 -0.286 0.000 2.428 25 H HA -0.026 4.530 4.556 -0.001 0.000 0.296 25 H C 2.121 177.347 175.328 -0.170 0.000 1.062 25 H CA 1.240 57.093 56.048 -0.325 0.000 1.350 25 H CB -0.114 29.448 29.762 -0.333 0.000 1.403 25 H HN 0.050 nan 8.280 nan 0.000 0.533 26 V N 0.728 120.675 119.914 0.056 0.000 2.343 26 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 26 V C 2.751 178.904 176.094 0.100 0.000 1.051 26 V CA 1.768 64.151 62.300 0.139 0.000 1.036 26 V CB -0.469 31.404 31.823 0.083 0.000 0.654 26 V HN 0.232 nan 8.190 nan 0.000 0.451 27 R N -0.998 119.514 120.500 0.019 0.000 2.081 27 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 27 R C 2.045 178.350 176.300 0.008 0.000 1.131 27 R CA 1.740 57.840 56.100 -0.000 0.000 0.960 27 R CB -1.276 29.000 30.300 -0.039 0.000 0.856 27 R HN 0.739 nan 8.270 nan 0.000 0.436 28 F N 0.305 120.160 119.950 -0.159 0.000 2.126 28 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 28 F C 1.885 177.611 175.800 -0.122 0.000 1.096 28 F CA 1.679 59.560 58.000 -0.199 0.000 1.255 28 F CB -0.344 38.463 39.000 -0.321 0.000 0.997 28 F HN 0.141 nan 8.300 nan 0.000 0.479 29 F N 0.263 120.328 119.950 0.191 0.000 2.234 29 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 29 F C 2.497 178.253 175.800 -0.073 0.000 1.087 29 F CA 0.900 58.939 58.000 0.065 0.000 1.340 29 F CB -0.481 38.588 39.000 0.115 0.000 1.031 29 F HN 0.014 nan 8.300 nan 0.000 0.500 30 Q N 0.132 120.000 119.800 0.114 0.000 2.084 30 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 30 Q C 2.160 178.117 176.000 -0.073 0.000 0.978 30 Q CA 1.287 57.096 55.803 0.010 0.000 0.844 30 Q CB -0.262 28.476 28.738 -0.001 0.000 0.898 30 Q HN 0.384 nan 8.270 nan 0.000 0.426 31 R N -0.276 120.145 120.500 -0.131 0.000 2.148 31 R HA -0.083 4.256 4.340 -0.001 0.000 0.227 31 R C 2.323 178.475 176.300 -0.247 0.000 1.103 31 R CA 1.076 57.056 56.100 -0.200 0.000 0.983 31 R CB -0.212 29.934 30.300 -0.257 0.000 0.874 31 R HN 0.282 nan 8.270 nan 0.000 0.451 32 C N 0.056 119.199 119.300 -0.263 0.000 2.435 32 C HA 0.000 4.460 4.460 -0.001 0.000 0.279 32 C C 1.996 176.883 174.990 -0.171 0.000 1.321 32 C CA 0.266 59.144 59.018 -0.234 0.000 1.752 32 C CB -0.564 27.105 27.740 -0.120 0.000 1.959 32 C HN 0.381 nan 8.230 nan 0.000 0.500 33 L N 0.670 121.806 121.223 -0.145 0.000 2.552 33 L HA 0.035 4.374 4.340 -0.001 0.000 0.227 33 L C 1.887 178.638 176.870 -0.199 0.000 1.146 33 L CA 1.384 56.117 54.840 -0.178 0.000 0.858 33 L CB -1.419 40.551 42.059 -0.148 0.000 0.969 33 L HN 0.555 nan 8.230 nan 0.000 0.451 34 Q N -1.438 118.261 119.800 -0.168 0.000 2.986 34 Q HA 0.259 4.599 4.340 -0.001 0.000 0.310 34 Q C -0.299 175.615 176.000 -0.143 0.000 1.148 34 Q CA -0.200 55.512 55.803 -0.151 0.000 0.373 34 Q CB 0.288 28.953 28.738 -0.122 0.000 5.539 34 Q HN 0.004 nan 8.270 nan 0.000 0.325 35 V N 1.635 121.481 119.914 -0.114 0.000 2.555 35 V HA 0.405 4.525 4.120 -0.001 0.000 0.302 35 V C -0.661 175.388 176.094 -0.075 0.000 1.038 35 V CA -0.550 61.700 62.300 -0.084 0.000 0.887 35 V CB 1.473 33.261 31.823 -0.058 0.000 0.991 35 V HN 0.312 nan 8.190 nan 0.000 0.434 36 L N 4.715 125.913 121.223 -0.040 0.000 2.342 36 L HA 0.633 4.972 4.340 -0.001 0.000 0.271 36 L C -2.393 174.556 176.870 0.131 0.000 1.008 36 L CA -1.856 52.990 54.840 0.011 0.000 0.818 36 L CB 1.631 43.666 42.059 -0.040 0.000 1.296 36 L HN 0.419 nan 8.230 nan 0.000 0.427 37 P HA 0.175 nan 4.420 nan 0.000 0.272 37 P C 0.737 178.121 177.300 0.140 0.000 1.223 37 P CA -0.170 63.029 63.100 0.164 0.000 0.784 37 P CB 0.643 32.433 31.700 0.150 0.000 0.923 38 E N 2.207 122.437 120.200 0.049 0.000 2.333 38 E HA -0.264 4.086 4.350 -0.001 0.000 0.200 38 E C 1.636 178.214 176.600 -0.036 0.000 1.010 38 E CA 1.669 58.084 56.400 0.024 0.000 0.841 38 E CB -1.024 28.682 29.700 0.009 0.000 0.757 38 E HN 0.667 nan 8.360 nan 0.000 0.508 39 R N -1.276 119.134 120.500 -0.151 0.000 2.328 39 R HA -0.023 4.316 4.340 -0.001 0.000 0.207 39 R C 0.668 176.690 176.300 -0.463 0.000 1.056 39 R CA 1.221 57.126 56.100 -0.326 0.000 1.016 39 R CB -0.482 29.544 30.300 -0.458 0.000 0.872 39 R HN 0.538 nan 8.270 nan 0.000 0.471 40 Y N 1.116 121.431 120.300 0.026 0.000 2.607 40 Y HA 0.154 4.703 4.550 -0.001 0.000 0.266 40 Y C 2.025 177.944 175.900 0.032 0.000 1.178 40 Y CA -0.038 58.082 58.100 0.033 0.000 1.226 40 Y CB 0.806 39.282 38.460 0.026 0.000 1.144 40 Y HN 0.210 nan 8.280 nan 0.000 0.528 41 S N -0.390 115.370 115.700 0.099 0.000 2.402 41 S HA -0.280 4.189 4.470 -0.001 0.000 0.233 41 S C 2.068 176.706 174.600 0.063 0.000 1.030 41 S CA 1.679 59.922 58.200 0.073 0.000 1.003 41 S CB -0.856 62.367 63.200 0.039 0.000 0.813 41 S HN 0.507 nan 8.310 nan 0.000 0.477 42 S N 1.372 117.111 115.700 0.066 0.000 2.595 42 S HA 0.175 4.645 4.470 -0.001 0.000 0.235 42 S C 1.468 176.105 174.600 0.062 0.000 0.974 42 S CA 0.549 58.782 58.200 0.055 0.000 0.942 42 S CB -0.728 62.511 63.200 0.065 0.000 0.766 42 S HN 0.591 nan 8.310 nan 0.000 0.536 43 L N 0.400 121.679 121.223 0.093 0.000 2.567 43 L HA 0.237 4.577 4.340 -0.001 0.000 0.225 43 L C 2.534 179.432 176.870 0.046 0.000 1.119 43 L CA 0.319 55.213 54.840 0.090 0.000 0.871 43 L CB -0.310 41.829 42.059 0.134 0.000 1.036 43 L HN 0.251 nan 8.230 nan 0.000 0.459 44 E N 1.340 121.556 120.200 0.026 0.000 2.048 44 E HA -0.272 4.077 4.350 -0.001 0.000 0.202 44 E C 1.954 178.514 176.600 -0.067 0.000 1.021 44 E CA 2.437 58.840 56.400 0.006 0.000 0.825 44 E CB -0.255 29.439 29.700 -0.010 0.000 0.756 44 E HN 0.413 nan 8.360 nan 0.000 0.454 45 T N -2.305 112.119 114.554 -0.217 0.000 3.215 45 T HA 0.041 4.390 4.350 -0.001 0.000 0.254 45 T C 0.861 175.458 174.700 -0.171 0.000 1.149 45 T CA 0.632 62.522 62.100 -0.349 0.000 1.042 45 T CB -0.356 68.182 68.868 -0.551 0.000 0.966 45 T HN 0.143 nan 8.240 nan 0.000 0.534 46 S N -0.794 114.859 115.700 -0.078 0.000 3.025 46 S HA 0.388 4.858 4.470 -0.001 0.000 0.251 46 S C 1.042 175.649 174.600 0.011 0.000 0.954 46 S CA -0.952 57.211 58.200 -0.061 0.000 1.092 46 S CB 0.123 63.289 63.200 -0.056 0.000 1.079 46 S HN 0.320 nan 8.310 nan 0.000 0.543 47 R N 0.236 120.781 120.500 0.075 0.000 2.120 47 R HA 0.077 4.416 4.340 -0.001 0.000 0.234 47 R C 1.930 178.349 176.300 0.198 0.000 1.123 47 R CA 1.138 57.327 56.100 0.149 0.000 0.975 47 R CB -0.399 30.050 30.300 0.248 0.000 0.866 47 R HN 0.395 nan 8.270 nan 0.000 0.446 48 L N 0.940 122.260 121.223 0.161 0.000 2.083 48 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 48 L C 2.257 179.101 176.870 -0.044 0.000 1.083 48 L CA 2.233 57.137 54.840 0.107 0.000 0.752 48 L CB -0.797 41.219 42.059 -0.071 0.000 0.899 48 L HN 0.276 nan 8.230 nan 0.000 0.433 49 T N -3.701 110.770 114.554 -0.138 0.000 2.985 49 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 49 T C 1.926 176.361 174.700 -0.443 0.000 1.076 49 T CA 0.834 62.728 62.100 -0.344 0.000 1.135 49 T CB -0.386 68.282 68.868 -0.334 0.000 0.890 49 T HN 0.179 nan 8.240 nan 0.000 0.480 50 I N 2.236 122.723 120.570 -0.139 0.000 2.353 50 I HA 0.084 4.254 4.170 -0.001 0.000 0.248 50 I C 3.080 179.168 176.117 -0.049 0.000 1.119 50 I CA 0.950 62.251 61.300 0.002 0.000 1.417 50 I CB -1.698 36.342 38.000 0.067 0.000 1.078 50 I HN 0.381 nan 8.210 nan 0.000 0.421 51 A N 0.721 123.515 122.820 -0.044 0.000 1.902 51 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 51 A C 2.291 179.780 177.584 -0.159 0.000 1.181 51 A CA 1.373 53.376 52.037 -0.057 0.000 0.623 51 A CB -1.056 18.008 19.000 0.107 0.000 0.818 51 A HN 0.385 nan 8.150 nan 0.000 0.443 52 F N -0.016 119.714 119.950 -0.368 0.000 2.095 52 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 52 F C 1.961 177.394 175.800 -0.613 0.000 1.104 52 F CA 1.721 59.406 58.000 -0.525 0.000 1.232 52 F CB -0.559 38.026 39.000 -0.691 0.000 0.987 52 F HN 0.251 nan 8.300 nan 0.000 0.475 53 F N 0.261 119.812 119.950 -0.665 0.000 2.161 53 F HA -0.208 4.319 4.527 -0.001 0.000 0.300 53 F C 2.598 177.833 175.800 -0.941 0.000 1.089 53 F CA 0.644 58.081 58.000 -0.938 0.000 1.282 53 F CB -0.867 37.948 39.000 -0.308 0.000 1.010 53 F HN 0.146 nan 8.300 nan 0.000 0.485 54 A N 0.431 122.998 122.820 -0.421 0.000 1.872 54 A HA -0.076 4.244 4.320 -0.001 0.000 0.214 54 A C 2.150 179.382 177.584 -0.586 0.000 1.187 54 A CA 1.086 52.827 52.037 -0.493 0.000 0.614 54 A CB -0.939 17.995 19.000 -0.111 0.000 0.826 54 A HN 0.330 nan 8.150 nan 0.000 0.442 55 L N -0.965 119.984 121.223 -0.457 0.000 2.005 55 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 55 L C 2.875 179.474 176.870 -0.452 0.000 1.072 55 L CA 1.591 56.212 54.840 -0.365 0.000 0.744 55 L CB -0.538 41.362 42.059 -0.265 0.000 0.895 55 L HN 0.448 nan 8.230 nan 0.000 0.433 56 S N -0.182 115.098 115.700 -0.700 0.000 2.419 56 S HA -0.109 4.361 4.470 -0.001 0.000 0.233 56 S C 1.909 176.263 174.600 -0.409 0.000 1.016 56 S CA 1.193 59.008 58.200 -0.643 0.000 0.974 56 S CB -0.315 62.151 63.200 -1.222 0.000 0.786 56 S HN 0.541 nan 8.310 nan 0.000 0.492 57 G N 1.142 109.548 108.800 -0.657 0.000 2.394 57 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.215 57 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.215 57 G C 1.353 176.056 174.900 -0.327 0.000 1.165 57 G CA 0.542 45.262 45.100 -0.634 0.000 0.784 57 G HN 0.508 nan 8.290 nan 0.000 0.535 58 L N 0.375 121.397 121.223 -0.335 0.000 2.141 58 L HA -0.015 4.325 4.340 -0.001 0.000 0.209 58 L C 2.498 179.346 176.870 -0.037 0.000 1.094 58 L CA 1.150 55.961 54.840 -0.049 0.000 0.763 58 L CB -0.246 41.785 42.059 -0.046 0.000 0.908 58 L HN 0.172 nan 8.230 nan 0.000 0.437 59 D N 0.177 120.516 120.400 -0.101 0.000 2.117 59 D HA -0.246 4.394 4.640 -0.001 0.000 0.197 59 D C 2.144 178.426 176.300 -0.030 0.000 0.987 59 D CA 1.318 55.279 54.000 -0.065 0.000 0.829 59 D CB 0.080 40.821 40.800 -0.098 0.000 0.961 59 D HN 0.022 nan 8.370 nan 0.000 0.460 60 M N -0.385 119.192 119.600 -0.038 0.000 2.279 60 M HA 0.046 4.526 4.480 -0.001 0.000 0.264 60 M C 1.390 177.710 176.300 0.034 0.000 1.062 60 M CA 1.118 56.406 55.300 -0.021 0.000 1.099 60 M CB 0.015 32.578 32.600 -0.062 0.000 1.394 60 M HN 0.083 nan 8.290 nan 0.000 0.426 61 L N -1.171 120.102 121.223 0.084 0.000 2.628 61 L HA 0.125 4.465 4.340 -0.001 0.000 0.229 61 L C 0.170 177.097 176.870 0.097 0.000 1.137 61 L CA -0.180 54.746 54.840 0.144 0.000 0.909 61 L CB -0.444 41.755 42.059 0.233 0.000 1.137 61 L HN 0.247 nan 8.230 nan 0.000 0.470 62 D N 0.546 120.979 120.400 0.054 0.000 2.697 62 D HA -0.207 4.433 4.640 -0.001 0.000 0.238 62 D C 0.238 176.562 176.300 0.040 0.000 1.152 62 D CA 0.734 54.756 54.000 0.036 0.000 0.666 62 D CB -0.726 40.096 40.800 0.038 0.000 1.037 62 D HN 0.207 nan 8.370 nan 0.000 0.423 63 S N -0.258 115.465 115.700 0.039 0.000 2.941 63 S HA 0.205 4.675 4.470 -0.001 0.000 0.251 63 S C 1.533 176.145 174.600 0.019 0.000 1.029 63 S CA -0.597 57.626 58.200 0.039 0.000 1.062 63 S CB 0.248 63.488 63.200 0.066 0.000 0.977 63 S HN 0.397 nan 8.310 nan 0.000 0.552 64 L N 2.213 123.436 121.223 0.001 0.000 2.353 64 L HA -0.120 4.220 4.340 -0.001 0.000 0.220 64 L C 2.109 178.974 176.870 -0.007 0.000 1.133 64 L CA 1.184 56.015 54.840 -0.014 0.000 0.798 64 L CB -0.238 41.805 42.059 -0.026 0.000 0.922 64 L HN 0.495 nan 8.230 nan 0.000 0.445 65 D N -0.060 120.341 120.400 0.001 0.000 2.350 65 D HA -0.126 4.514 4.640 -0.001 0.000 0.216 65 D C 1.668 177.968 176.300 0.000 0.000 0.968 65 D CA 1.144 55.145 54.000 0.002 0.000 0.894 65 D CB -0.204 40.599 40.800 0.005 0.000 0.909 65 D HN 0.395 nan 8.370 nan 0.000 0.520 66 V N -0.827 119.088 119.914 0.002 0.000 3.630 66 V HA 0.125 4.244 4.120 -0.001 0.000 0.273 66 V C 0.751 176.839 176.094 -0.010 0.000 1.248 66 V CA 0.052 62.351 62.300 -0.001 0.000 1.170 66 V CB -0.902 30.925 31.823 0.007 0.000 0.899 66 V HN 0.177 nan 8.190 nan 0.000 0.457 67 V N -2.278 117.628 119.914 -0.013 0.000 2.962 67 V HA 0.606 4.725 4.120 -0.001 0.000 0.313 67 V C -0.297 175.789 176.094 -0.013 0.000 1.099 67 V CA -0.954 61.333 62.300 -0.022 0.000 0.971 67 V CB 1.891 33.694 31.823 -0.033 0.000 1.028 67 V HN 0.239 nan 8.190 nan 0.000 0.430 68 N N 2.437 121.130 118.700 -0.013 0.000 2.448 68 N HA 0.220 4.959 4.740 -0.001 0.000 0.250 68 N C 0.889 176.407 175.510 0.014 0.000 1.136 68 N CA -0.007 53.044 53.050 0.002 0.000 0.953 68 N CB 0.891 39.380 38.487 0.003 0.000 1.251 68 N HN 0.821 nan 8.380 nan 0.000 0.502 69 K N 1.633 122.043 120.400 0.016 0.000 2.113 69 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 69 K C 0.708 177.341 176.600 0.055 0.000 1.047 69 K CA 1.195 57.498 56.287 0.027 0.000 0.928 69 K CB 0.282 32.795 32.500 0.021 0.000 0.716 69 K HN 0.503 nan 8.250 nan 0.000 0.446 70 D N 1.157 121.591 120.400 0.057 0.000 2.097 70 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 70 D C 1.558 177.923 176.300 0.109 0.000 0.984 70 D CA 1.140 55.189 54.000 0.081 0.000 0.826 70 D CB -0.153 40.685 40.800 0.065 0.000 0.973 70 D HN 0.164 nan 8.370 nan 0.000 0.460 71 D N 0.745 121.198 120.400 0.089 0.000 2.097 71 D HA -0.086 4.553 4.640 -0.001 0.000 0.195 71 D C 2.346 178.750 176.300 0.173 0.000 0.989 71 D CA 0.449 54.516 54.000 0.112 0.000 0.827 71 D CB -0.288 40.545 40.800 0.055 0.000 0.966 71 D HN 0.284 nan 8.370 nan 0.000 0.456 72 I N 0.817 121.468 120.570 0.134 0.000 2.286 72 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 72 I C 2.404 178.674 176.117 0.256 0.000 1.115 72 I CA 0.651 62.067 61.300 0.193 0.000 1.392 72 I CB -0.172 37.883 38.000 0.093 0.000 1.065 72 I HN -0.036 nan 8.210 nan 0.000 0.418 73 I N 0.491 121.169 120.570 0.179 0.000 2.286 73 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 73 I C 2.529 178.803 176.117 0.261 0.000 1.115 73 I CA 1.191 62.591 61.300 0.166 0.000 1.392 73 I CB -0.387 37.719 38.000 0.176 0.000 1.065 73 I HN 0.246 nan 8.210 nan 0.000 0.418 74 E N -0.073 120.307 120.200 0.299 0.000 2.072 74 E HA -0.251 4.099 4.350 -0.001 0.000 0.191 74 E C 1.741 178.548 176.600 0.345 0.000 0.985 74 E CA 1.146 57.746 56.400 0.334 0.000 0.801 74 E CB -0.439 29.464 29.700 0.338 0.000 0.750 74 E HN 0.608 nan 8.360 nan 0.000 0.452 75 W N 1.860 123.291 121.300 0.219 0.000 2.358 75 W HA -0.131 4.528 4.660 -0.001 0.000 0.303 75 W C 1.982 178.564 176.519 0.106 0.000 1.208 75 W CA 1.404 58.879 57.345 0.217 0.000 1.274 75 W CB -0.437 29.119 29.460 0.162 0.000 1.138 75 W HN -0.064 nan 8.180 nan 0.000 0.515 76 I N -0.625 119.938 120.570 -0.011 0.000 2.226 76 I HA -0.361 3.808 4.170 -0.001 0.000 0.245 76 I C 2.080 178.094 176.117 -0.172 0.000 1.100 76 I CA 1.389 62.523 61.300 -0.277 0.000 1.374 76 I CB -0.846 37.041 38.000 -0.190 0.000 1.057 76 I HN -0.069 nan 8.210 nan 0.000 0.413 77 Y N 1.034 121.321 120.300 -0.022 0.000 2.403 77 Y HA -0.203 4.346 4.550 -0.001 0.000 0.291 77 Y C 2.919 178.670 175.900 -0.247 0.000 1.143 77 Y CA 1.290 59.358 58.100 -0.053 0.000 1.257 77 Y CB -0.608 37.829 38.460 -0.038 0.000 0.984 77 Y HN 0.266 nan 8.280 nan 0.000 0.550 78 S N -0.998 114.566 115.700 -0.226 0.000 2.515 78 S HA -0.055 4.414 4.470 -0.001 0.000 0.231 78 S C 1.506 175.878 174.600 -0.380 0.000 0.987 78 S CA 0.628 58.548 58.200 -0.467 0.000 0.936 78 S CB -0.619 62.095 63.200 -0.811 0.000 0.766 78 S HN 0.484 nan 8.310 nan 0.000 0.528 79 L N 0.457 121.472 121.223 -0.347 0.000 2.592 79 L HA 0.285 4.625 4.340 -0.001 0.000 0.227 79 L C 1.289 177.944 176.870 -0.359 0.000 1.127 79 L CA -0.035 54.625 54.840 -0.301 0.000 0.884 79 L CB -0.173 41.707 42.059 -0.299 0.000 1.065 79 L HN 0.404 nan 8.230 nan 0.000 0.457 80 Q N 1.409 120.866 119.800 -0.570 0.000 2.296 80 Q HA 0.192 4.531 4.340 -0.001 0.000 0.262 80 Q C -0.708 174.967 176.000 -0.542 0.000 0.981 80 Q CA -0.261 54.931 55.803 -1.018 0.000 0.905 80 Q CB 1.457 29.559 28.738 -1.059 0.000 1.186 80 Q HN -0.017 nan 8.270 nan 0.000 0.399 81 V N 6.910 126.543 119.914 -0.468 0.000 2.356 81 V HA 0.167 4.286 4.120 -0.001 0.000 0.258 81 V C 0.204 176.150 176.094 -0.247 0.000 1.065 81 V CA -0.128 62.006 62.300 -0.277 0.000 0.935 81 V CB 0.089 31.794 31.823 -0.196 0.000 1.061 81 V HN 0.720 nan 8.190 nan 0.000 0.484 82 L N 7.859 128.956 121.223 -0.209 0.000 2.399 82 L HA 0.500 4.840 4.340 -0.001 0.000 0.265 82 L C -1.871 174.926 176.870 -0.122 0.000 1.089 82 L CA -1.843 52.897 54.840 -0.166 0.000 0.802 82 L CB 1.429 43.394 42.059 -0.156 0.000 1.180 82 L HN 0.385 nan 8.230 nan 0.000 0.454 83 P HA 0.078 nan 4.420 nan 0.000 0.271 83 P C -0.519 176.737 177.300 -0.073 0.000 1.216 83 P CA -0.371 62.681 63.100 -0.081 0.000 0.776 83 P CB 0.667 32.324 31.700 -0.072 0.000 0.881 84 T N -1.756 112.760 114.554 -0.063 0.000 2.766 84 T HA 0.248 4.598 4.350 -0.001 0.000 0.295 84 T C 1.741 176.411 174.700 -0.051 0.000 1.024 84 T CA 0.295 62.362 62.100 -0.055 0.000 1.018 84 T CB -0.266 68.573 68.868 -0.048 0.000 1.002 84 T HN 0.453 nan 8.240 nan 0.000 0.532 85 E N 1.120 121.293 120.200 -0.046 0.000 2.065 85 E HA -0.251 4.098 4.350 -0.001 0.000 0.201 85 E C 1.517 178.093 176.600 -0.039 0.000 1.016 85 E CA 1.960 58.335 56.400 -0.041 0.000 0.818 85 E CB -1.444 28.234 29.700 -0.036 0.000 0.749 85 E HN 0.988 nan 8.360 nan 0.000 0.453 86 D N -0.667 119.711 120.400 -0.038 0.000 2.336 86 D HA -0.026 4.613 4.640 -0.001 0.000 0.229 86 D C 0.337 176.615 176.300 -0.038 0.000 1.061 86 D CA 0.268 54.246 54.000 -0.035 0.000 0.875 86 D CB -0.521 40.258 40.800 -0.033 0.000 0.904 86 D HN 0.487 nan 8.370 nan 0.000 0.525 87 R N -0.078 120.397 120.500 -0.042 0.000 3.387 87 R HA -0.173 4.167 4.340 -0.001 0.000 0.254 87 R C 0.432 176.707 176.300 -0.042 0.000 1.006 87 R CA 0.905 56.979 56.100 -0.044 0.000 0.677 87 R CB -2.724 27.551 30.300 -0.043 0.000 1.063 87 R HN 0.463 nan 8.270 nan 0.000 0.453 88 S N -0.223 115.452 115.700 -0.042 0.000 2.577 88 S HA 0.010 4.479 4.470 -0.001 0.000 0.219 88 S C 0.866 175.439 174.600 -0.044 0.000 0.962 88 S CA 0.075 58.251 58.200 -0.041 0.000 0.921 88 S CB 0.164 63.340 63.200 -0.040 0.000 0.789 88 S HN 0.542 nan 8.310 nan 0.000 0.497 89 N N 0.970 119.641 118.700 -0.047 0.000 2.365 89 N HA 0.214 4.954 4.740 -0.001 0.000 0.257 89 N C 0.742 176.221 175.510 -0.051 0.000 1.287 89 N CA -0.419 52.601 53.050 -0.050 0.000 0.882 89 N CB -0.569 37.886 38.487 -0.054 0.000 1.250 89 N HN 0.319 nan 8.380 nan 0.000 0.507 90 L N 0.212 121.407 121.223 -0.047 0.000 2.042 90 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 90 L C 0.892 177.738 176.870 -0.041 0.000 1.076 90 L CA 1.477 56.289 54.840 -0.046 0.000 0.749 90 L CB -0.280 41.755 42.059 -0.041 0.000 0.893 90 L HN 0.062 nan 8.230 nan 0.000 0.432 91 D N -0.064 120.314 120.400 -0.036 0.000 2.403 91 D HA -0.110 4.529 4.640 -0.001 0.000 0.227 91 D C 1.526 177.807 176.300 -0.032 0.000 0.995 91 D CA 0.845 54.826 54.000 -0.030 0.000 0.928 91 D CB 0.021 40.804 40.800 -0.029 0.000 0.887 91 D HN 0.330 nan 8.370 nan 0.000 0.529 92 R N -0.930 119.546 120.500 -0.040 0.000 2.565 92 R HA 0.237 4.577 4.340 -0.001 0.000 0.347 92 R C -0.092 176.177 176.300 -0.052 0.000 1.010 92 R CA -0.237 55.838 56.100 -0.041 0.000 1.126 92 R CB 0.400 30.674 30.300 -0.043 0.000 1.331 92 R HN 0.062 nan 8.270 nan 0.000 0.552 93 C N 0.725 119.991 119.300 -0.057 0.000 2.520 93 C HA 0.775 5.234 4.460 -0.001 0.000 0.376 93 C C 1.407 176.363 174.990 -0.057 0.000 1.268 93 C CA 0.314 59.284 59.018 -0.079 0.000 2.414 93 C CB 0.990 28.679 27.740 -0.085 0.000 2.521 93 C HN 0.785 nan 8.230 nan 0.000 0.618 94 G N 0.620 109.365 108.800 -0.092 0.000 2.470 94 G HA2 0.272 4.232 3.960 -0.001 0.000 0.145 94 G HA3 0.272 4.232 3.960 -0.001 0.000 0.145 94 G C -1.642 173.202 174.900 -0.092 0.000 1.223 94 G CA -0.482 44.630 45.100 0.020 0.000 1.058 94 G HN 0.428 nan 8.290 nan 0.000 0.469 95 F N 1.273 121.180 119.950 -0.071 0.000 2.563 95 F HA 0.764 5.291 4.527 -0.001 0.000 0.316 95 F C 0.807 176.564 175.800 -0.071 0.000 1.076 95 F CA -0.722 57.218 58.000 -0.100 0.000 0.921 95 F CB 2.167 41.082 39.000 -0.141 0.000 1.209 95 F HN 0.400 nan 8.300 nan 0.000 0.462 96 R N 0.148 120.680 120.500 0.053 0.000 2.532 96 R HA 0.477 4.817 4.340 -0.001 0.000 0.272 96 R C 1.040 177.367 176.300 0.045 0.000 1.032 96 R CA -0.271 55.858 56.100 0.048 0.000 1.089 96 R CB 0.607 30.894 30.300 -0.022 0.000 1.098 96 R HN 0.911 nan 8.270 nan 0.000 0.526 97 G N -0.165 108.683 108.800 0.079 0.000 2.464 97 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.217 97 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.217 97 G C 0.252 175.191 174.900 0.066 0.000 1.138 97 G CA 0.870 45.979 45.100 0.016 0.000 0.793 97 G HN 0.631 nan 8.290 nan 0.000 0.539 98 S N -1.920 113.872 115.700 0.153 0.000 2.671 98 S HA 0.339 4.809 4.470 -0.001 0.000 0.270 98 S C 0.248 174.958 174.600 0.184 0.000 1.166 98 S CA 0.453 58.771 58.200 0.196 0.000 0.868 98 S CB 0.709 64.084 63.200 0.290 0.000 1.190 98 S HN 0.519 nan 8.310 nan 0.000 0.494 99 S N 0.300 116.112 115.700 0.187 0.000 2.618 99 S HA 0.150 4.620 4.470 -0.001 0.000 0.242 99 S C 1.196 175.833 174.600 0.063 0.000 0.972 99 S CA 0.097 58.343 58.200 0.076 0.000 1.004 99 S CB -1.370 61.906 63.200 0.127 0.000 0.778 99 S HN 1.024 nan 8.310 nan 0.000 0.459 100 Y N 0.411 120.735 120.300 0.039 0.000 2.465 100 Y HA 0.129 4.679 4.550 -0.001 0.000 0.289 100 Y C 1.351 177.262 175.900 0.020 0.000 1.150 100 Y CA 0.154 58.276 58.100 0.037 0.000 1.293 100 Y CB -0.725 37.756 38.460 0.034 0.000 0.977 100 Y HN 0.328 nan 8.280 nan 0.000 0.556 101 L N 0.388 121.267 121.223 -0.575 0.000 2.492 101 L HA 0.187 4.527 4.340 -0.001 0.000 0.223 101 L C 1.838 178.621 176.870 -0.144 0.000 1.132 101 L CA 0.898 55.479 54.840 -0.431 0.000 0.850 101 L CB -0.550 41.125 42.059 -0.640 0.000 0.966 101 L HN 0.636 nan 8.230 nan 0.000 0.454 102 G N 0.789 109.541 108.800 -0.081 0.000 2.132 102 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.234 102 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.234 102 G C 0.251 175.160 174.900 0.015 0.000 0.989 102 G CA -0.301 44.802 45.100 0.005 0.000 0.676 102 G HN 0.264 nan 8.290 nan 0.000 0.522 103 I N 2.862 123.412 120.570 -0.034 0.000 2.556 103 I HA 0.188 4.357 4.170 -0.001 0.000 0.284 103 I C -0.820 175.306 176.117 0.016 0.000 1.114 103 I CA -1.579 59.712 61.300 -0.015 0.000 1.418 103 I CB 0.613 38.562 38.000 -0.085 0.000 1.394 103 I HN 0.022 nan 8.210 nan 0.000 0.552 104 P HA -0.102 nan 4.420 nan 0.000 0.262 104 P C -0.392 176.962 177.300 0.090 0.000 1.182 104 P CA -0.070 63.075 63.100 0.075 0.000 0.761 104 P CB 0.268 32.003 31.700 0.057 0.000 0.795 105 F N 3.841 123.795 119.950 0.007 0.000 2.580 105 F HA -0.050 4.476 4.527 -0.001 0.000 0.398 105 F C 0.555 176.356 175.800 0.002 0.000 1.023 105 F CA 0.937 58.945 58.000 0.013 0.000 1.188 105 F CB -0.090 38.934 39.000 0.039 0.000 1.005 105 F HN 0.379 nan 8.300 nan 0.000 0.546 106 N N 7.570 125.955 118.700 -0.525 0.000 2.664 106 N HA 0.290 5.030 4.740 -0.001 0.000 0.268 106 N C -2.882 172.346 175.510 -0.470 0.000 1.222 106 N CA -1.728 51.111 53.050 -0.352 0.000 0.805 106 N CB 1.351 39.730 38.487 -0.180 0.000 1.399 106 N HN 0.156 nan 8.380 nan 0.000 0.547 107 P HA 0.084 nan 4.420 nan 0.000 0.237 107 P C -0.726 176.468 177.300 -0.176 0.000 1.701 107 P CA 0.174 63.113 63.100 -0.270 0.000 0.955 107 P CB -0.563 31.079 31.700 -0.096 0.000 1.937 108 S N -1.297 114.288 115.700 -0.191 0.000 3.614 108 S HA -0.215 4.255 4.470 -0.001 0.000 0.360 108 S C 1.288 175.772 174.600 -0.193 0.000 1.023 108 S CA 1.584 59.669 58.200 -0.191 0.000 1.114 108 S CB -1.674 61.400 63.200 -0.209 0.000 0.907 108 S HN 0.743 nan 8.310 nan 0.000 0.470 109 K N 0.127 120.437 120.400 -0.149 0.000 2.183 109 K HA 0.512 4.832 4.320 -0.001 0.000 0.218 109 K C 0.817 177.361 176.600 -0.094 0.000 1.025 109 K CA 1.125 57.344 56.287 -0.113 0.000 0.944 109 K CB -1.305 31.150 32.500 -0.075 0.000 0.936 109 K HN 0.918 nan 8.250 nan 0.000 0.460 110 N N 1.087 119.740 118.700 -0.078 0.000 2.294 110 N HA 0.510 5.249 4.740 -0.001 0.000 0.248 110 N C -0.601 174.863 175.510 -0.077 0.000 1.300 110 N CA -0.417 52.594 53.050 -0.066 0.000 0.925 110 N CB -1.048 37.410 38.487 -0.049 0.000 1.188 110 N HN 0.705 nan 8.380 nan 0.000 0.512 111 P HA 0.519 nan 4.420 nan 0.000 0.291 111 P C 0.594 177.848 177.300 -0.078 0.000 1.287 111 P CA 0.947 64.005 63.100 -0.071 0.000 0.767 111 P CB -0.256 31.410 31.700 -0.057 0.000 1.290 112 G N -1.491 107.264 108.800 -0.076 0.000 2.322 112 G HA2 0.560 4.519 3.960 -0.001 0.000 0.309 112 G HA3 0.560 4.519 3.960 -0.001 0.000 0.309 112 G C 0.285 175.151 174.900 -0.057 0.000 1.121 112 G CA 0.911 45.963 45.100 -0.079 0.000 0.886 112 G HN 0.806 nan 8.290 nan 0.000 0.447 113 T N 1.071 115.595 114.554 -0.051 0.000 2.775 113 T HA 0.600 4.950 4.350 -0.001 0.000 0.287 113 T C 0.898 175.595 174.700 -0.004 0.000 0.909 113 T CA 0.237 62.322 62.100 -0.025 0.000 1.081 113 T CB -0.018 68.841 68.868 -0.015 0.000 0.891 113 T HN 1.209 nan 8.240 nan 0.000 0.544 114 A N 3.813 126.627 122.820 -0.010 0.000 2.587 114 A HA 0.447 4.766 4.320 -0.001 0.000 0.235 114 A C 0.289 177.901 177.584 0.047 0.000 1.044 114 A CA 0.221 52.258 52.037 -0.001 0.000 0.754 114 A CB -0.133 18.851 19.000 -0.027 0.000 0.968 114 A HN 0.988 nan 8.150 nan 0.000 0.509 115 H N 3.183 122.215 119.070 -0.064 0.000 3.042 115 H HA 0.323 4.879 4.556 -0.001 0.000 0.345 115 H C -2.423 172.853 175.328 -0.085 0.000 1.052 115 H CA -1.428 54.589 56.048 -0.051 0.000 1.311 115 H CB 1.964 31.702 29.762 -0.040 0.000 1.810 115 H HN 0.364 nan 8.280 nan 0.000 0.505 116 P HA -0.115 nan 4.420 nan 0.000 0.217 116 P C 0.015 177.082 177.300 -0.389 0.000 1.148 116 P CA 1.484 64.427 63.100 -0.262 0.000 0.828 116 P CB 0.093 31.572 31.700 -0.368 0.000 0.783 117 Y N -2.523 118.004 120.300 0.380 0.000 2.707 117 Y HA 0.268 4.817 4.550 -0.001 0.000 0.249 117 Y C 0.182 176.074 175.900 -0.012 0.000 1.166 117 Y CA -1.006 57.192 58.100 0.163 0.000 1.184 117 Y CB 0.030 38.587 38.460 0.161 0.000 1.240 117 Y HN -0.154 nan 8.280 nan 0.000 0.547 118 D N 1.521 121.929 120.400 0.013 0.000 2.280 118 D HA 0.459 5.099 4.640 -0.001 0.000 0.243 118 D C -0.212 176.045 176.300 -0.071 0.000 1.129 118 D CA 0.134 54.036 54.000 -0.162 0.000 0.848 118 D CB 0.770 41.397 40.800 -0.287 0.000 1.107 118 D HN 0.155 nan 8.370 nan 0.000 0.471 119 S N 1.578 117.247 115.700 -0.052 0.000 2.615 119 S HA 0.771 5.241 4.470 -0.001 0.000 0.269 119 S C 0.170 174.763 174.600 -0.012 0.000 1.161 119 S CA -0.846 57.334 58.200 -0.034 0.000 0.817 119 S CB 0.881 64.076 63.200 -0.009 0.000 1.131 119 S HN 0.457 nan 8.310 nan 0.000 0.467 120 G N -0.031 108.761 108.800 -0.012 0.000 2.580 120 G HA2 0.494 4.453 3.960 -0.001 0.000 0.278 120 G HA3 0.494 4.453 3.960 -0.001 0.000 0.278 120 G C -0.820 174.121 174.900 0.069 0.000 1.212 120 G CA -0.294 44.825 45.100 0.031 0.000 0.939 120 G HN 0.858 nan 8.290 nan 0.000 0.513 121 H N 0.796 119.864 119.070 -0.004 0.000 2.658 121 H HA 0.231 4.787 4.556 -0.001 0.000 0.337 121 H C 1.077 176.368 175.328 -0.063 0.000 1.009 121 H CA -0.710 55.311 56.048 -0.045 0.000 1.231 121 H CB 1.762 31.513 29.762 -0.018 0.000 1.508 121 H HN 0.385 nan 8.280 nan 0.000 0.517 122 I N 4.005 124.428 120.570 -0.245 0.000 2.185 122 I HA -0.346 3.823 4.170 -0.001 0.000 0.246 122 I C 1.950 178.110 176.117 0.072 0.000 1.088 122 I CA 1.943 63.163 61.300 -0.133 0.000 1.347 122 I CB -0.075 37.746 38.000 -0.299 0.000 1.041 122 I HN 0.713 nan 8.210 nan 0.000 0.415 123 A N -0.130 122.855 122.820 0.275 0.000 2.066 123 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 123 A C 2.113 179.781 177.584 0.140 0.000 1.157 123 A CA 1.193 53.426 52.037 0.327 0.000 0.670 123 A CB -0.291 18.967 19.000 0.431 0.000 0.804 123 A HN 0.432 nan 8.150 nan 0.000 0.453 124 M N -0.851 118.836 119.600 0.144 0.000 2.287 124 M HA -0.013 4.467 4.480 -0.001 0.000 0.266 124 M C 2.051 178.302 176.300 -0.082 0.000 1.079 124 M CA 1.595 56.884 55.300 -0.019 0.000 1.146 124 M CB -1.961 30.660 32.600 0.034 0.000 1.374 124 M HN 0.331 nan 8.290 nan 0.000 0.435 125 T N 0.481 115.052 114.554 0.028 0.000 2.746 125 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 125 T C 1.701 176.297 174.700 -0.173 0.000 1.039 125 T CA 1.504 63.596 62.100 -0.013 0.000 1.142 125 T CB -0.471 68.454 68.868 0.096 0.000 0.866 125 T HN 0.346 nan 8.240 nan 0.000 0.444 126 Y N 2.972 123.143 120.300 -0.215 0.000 2.089 126 Y HA -0.196 4.354 4.550 -0.001 0.000 0.282 126 Y C 2.716 178.394 175.900 -0.370 0.000 1.139 126 Y CA 1.895 59.834 58.100 -0.269 0.000 1.123 126 Y CB -1.264 37.059 38.460 -0.228 0.000 0.980 126 Y HN 0.302 nan 8.280 nan 0.000 0.493 127 T N -2.032 111.988 114.554 -0.889 0.000 2.881 127 T HA -0.033 4.316 4.350 -0.001 0.000 0.270 127 T C 2.204 176.526 174.700 -0.630 0.000 1.068 127 T CA 1.082 62.543 62.100 -1.064 0.000 1.131 127 T CB -1.316 67.025 68.868 -0.879 0.000 0.871 127 T HN 0.432 nan 8.240 nan 0.000 0.479 128 G N 1.896 110.335 108.800 -0.601 0.000 2.434 128 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.214 128 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.214 128 G C 1.496 175.953 174.900 -0.738 0.000 1.202 128 G CA 0.680 45.330 45.100 -0.749 0.000 0.788 128 G HN 0.501 nan 8.290 nan 0.000 0.539 129 L N 0.596 121.392 121.223 -0.712 0.000 2.042 129 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 129 L C 3.110 179.820 176.870 -0.267 0.000 1.076 129 L CA 1.362 55.947 54.840 -0.424 0.000 0.749 129 L CB -0.507 41.405 42.059 -0.244 0.000 0.893 129 L HN 0.342 nan 8.230 nan 0.000 0.432 130 S N -0.904 114.620 115.700 -0.293 0.000 2.370 130 S HA -0.231 4.238 4.470 -0.001 0.000 0.226 130 S C 2.166 176.703 174.600 -0.105 0.000 1.033 130 S CA 1.668 59.757 58.200 -0.185 0.000 1.011 130 S CB -0.314 62.658 63.200 -0.380 0.000 0.852 130 S HN 0.510 nan 8.310 nan 0.000 0.457 131 C N 1.023 120.233 119.300 -0.150 0.000 2.446 131 C HA 0.072 4.532 4.460 -0.001 0.000 0.277 131 C C 2.518 177.436 174.990 -0.120 0.000 1.275 131 C CA 0.527 59.482 59.018 -0.105 0.000 1.727 131 C CB -1.558 26.115 27.740 -0.111 0.000 2.010 131 C HN 0.583 nan 8.230 nan 0.000 0.486 132 L N 0.411 121.526 121.223 -0.179 0.000 2.012 132 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 132 L C 2.401 179.232 176.870 -0.064 0.000 1.073 132 L CA 1.656 56.409 54.840 -0.144 0.000 0.748 132 L CB -0.562 41.368 42.059 -0.215 0.000 0.891 132 L HN 0.361 nan 8.230 nan 0.000 0.431 133 I N -0.199 120.335 120.570 -0.061 0.000 2.179 133 I HA -0.319 3.850 4.170 -0.001 0.000 0.242 133 I C 2.434 178.528 176.117 -0.039 0.000 1.088 133 I CA 1.483 62.761 61.300 -0.037 0.000 1.357 133 I CB -0.256 37.719 38.000 -0.040 0.000 1.051 133 I HN 0.184 nan 8.210 nan 0.000 0.409 134 I N 0.561 121.102 120.570 -0.048 0.000 2.264 134 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 134 I C 2.211 178.300 176.117 -0.047 0.000 1.111 134 I CA 1.513 62.780 61.300 -0.055 0.000 1.382 134 I CB -0.277 37.670 38.000 -0.089 0.000 1.060 134 I HN 0.233 nan 8.210 nan 0.000 0.418 135 L N 0.160 121.359 121.223 -0.040 0.000 2.552 135 L HA 0.085 4.424 4.340 -0.001 0.000 0.227 135 L C 1.682 178.552 176.870 0.000 0.000 1.146 135 L CA 0.769 55.598 54.840 -0.020 0.000 0.858 135 L CB -0.310 41.743 42.059 -0.010 0.000 0.969 135 L HN 0.544 nan 8.230 nan 0.000 0.451 136 G N -0.777 108.023 108.800 -0.001 0.000 2.195 136 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.224 136 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.224 136 G C 0.227 175.149 174.900 0.037 0.000 0.990 136 G CA 0.054 45.161 45.100 0.012 0.000 0.639 136 G HN 0.381 nan 8.290 nan 0.000 0.514 137 D N 1.018 121.451 120.400 0.055 0.000 2.378 137 D HA 0.258 4.897 4.640 -0.001 0.000 0.238 137 D C 1.063 177.431 176.300 0.115 0.000 1.180 137 D CA 0.837 54.902 54.000 0.109 0.000 0.895 137 D CB 0.619 41.511 40.800 0.152 0.000 1.192 137 D HN 0.373 nan 8.370 nan 0.000 0.438 138 D N 0.825 121.321 120.400 0.160 0.000 2.363 138 D HA 0.056 4.695 4.640 -0.001 0.000 0.214 138 D C 0.871 177.359 176.300 0.313 0.000 1.093 138 D CA -0.318 53.799 54.000 0.196 0.000 0.837 138 D CB -0.002 40.904 40.800 0.178 0.000 0.948 138 D HN 0.263 nan 8.370 nan 0.000 0.507 139 L N 0.316 121.718 121.223 0.297 0.000 4.429 139 L HA -0.292 4.047 4.340 -0.001 0.000 0.422 139 L C 1.730 178.736 176.870 0.227 0.000 1.149 139 L CA 1.033 56.066 54.840 0.321 0.000 0.972 139 L CB -2.962 39.315 42.059 0.364 0.000 2.059 139 L HN 0.356 nan 8.230 nan 0.000 0.870 140 S N -1.447 114.359 115.700 0.176 0.000 2.402 140 S HA -0.098 4.372 4.470 -0.001 0.000 0.229 140 S C 1.708 176.298 174.600 -0.017 0.000 1.021 140 S CA 1.148 59.381 58.200 0.054 0.000 0.974 140 S CB -0.185 63.041 63.200 0.043 0.000 0.800 140 S HN 0.638 nan 8.310 nan 0.000 0.484 141 R N 0.719 121.190 120.500 -0.048 0.000 2.310 141 R HA 0.293 4.632 4.340 -0.001 0.000 0.202 141 R C -0.476 175.824 176.300 -0.000 0.000 0.933 141 R CA -0.035 55.928 56.100 -0.229 0.000 1.054 141 R CB 0.061 29.850 30.300 -0.853 0.000 0.985 141 R HN 0.254 nan 8.270 nan 0.000 0.489 142 V N 2.045 122.071 119.914 0.188 0.000 2.432 142 V HA -0.005 4.114 4.120 -0.001 0.000 0.271 142 V C 0.200 176.316 176.094 0.037 0.000 1.046 142 V CA -0.514 61.916 62.300 0.217 0.000 0.945 142 V CB 1.271 33.245 31.823 0.253 0.000 0.992 142 V HN 0.098 nan 8.190 nan 0.000 0.471 143 D N 5.069 125.467 120.400 -0.003 0.000 2.455 143 D HA 0.090 4.729 4.640 -0.001 0.000 0.234 143 D C 1.252 177.521 176.300 -0.052 0.000 1.224 143 D CA -0.009 53.958 54.000 -0.056 0.000 0.999 143 D CB 0.524 41.279 40.800 -0.076 0.000 1.072 143 D HN 0.513 nan 8.370 nan 0.000 0.514 144 K N 1.657 122.008 120.400 -0.082 0.000 2.044 144 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 144 K C 1.477 178.026 176.600 -0.084 0.000 1.049 144 K CA 0.958 57.186 56.287 -0.097 0.000 0.927 144 K CB 0.269 32.653 32.500 -0.193 0.000 0.713 144 K HN 0.355 nan 8.250 nan 0.000 0.443 145 E N 0.434 120.582 120.200 -0.088 0.000 2.150 145 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 145 E C 2.009 178.576 176.600 -0.054 0.000 0.985 145 E CA 1.059 57.418 56.400 -0.070 0.000 0.814 145 E CB -0.148 29.511 29.700 -0.069 0.000 0.752 145 E HN 0.335 nan 8.360 nan 0.000 0.466 146 A N 0.735 123.521 122.820 -0.056 0.000 1.873 146 A HA -0.161 4.158 4.320 -0.001 0.000 0.215 146 A C 2.631 180.191 177.584 -0.040 0.000 1.186 146 A CA 1.282 53.287 52.037 -0.053 0.000 0.616 146 A CB -0.898 18.062 19.000 -0.068 0.000 0.823 146 A HN 0.334 nan 8.150 nan 0.000 0.442 147 C N -0.582 118.701 119.300 -0.028 0.000 2.413 147 C HA -0.088 4.372 4.460 -0.001 0.000 0.276 147 C C 2.650 177.632 174.990 -0.014 0.000 1.236 147 C CA 1.096 60.112 59.018 -0.002 0.000 1.735 147 C CB -1.540 26.223 27.740 0.038 0.000 2.031 147 C HN 0.622 nan 8.230 nan 0.000 0.474 148 L N 0.937 122.143 121.223 -0.029 0.000 2.083 148 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 148 L C 2.857 179.722 176.870 -0.008 0.000 1.083 148 L CA 1.518 56.342 54.840 -0.028 0.000 0.752 148 L CB -0.763 41.271 42.059 -0.042 0.000 0.899 148 L HN 0.347 nan 8.230 nan 0.000 0.433 149 A N 0.372 123.183 122.820 -0.016 0.000 1.898 149 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 149 A C 2.419 180.000 177.584 -0.005 0.000 1.181 149 A CA 1.625 53.655 52.037 -0.012 0.000 0.620 149 A CB -1.169 17.817 19.000 -0.024 0.000 0.819 149 A HN 0.424 nan 8.150 nan 0.000 0.442 150 G N -0.398 108.396 108.800 -0.010 0.000 2.418 150 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 150 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 150 G C 1.582 176.493 174.900 0.018 0.000 1.158 150 G CA 0.915 46.011 45.100 -0.006 0.000 0.771 150 G HN 0.403 nan 8.290 nan 0.000 0.545 151 L N -0.234 121.008 121.223 0.031 0.000 1.994 151 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 151 L C 3.216 180.193 176.870 0.178 0.000 1.071 151 L CA 1.278 56.170 54.840 0.087 0.000 0.745 151 L CB -0.293 41.791 42.059 0.041 0.000 0.892 151 L HN 0.202 nan 8.230 nan 0.000 0.431 152 R N -0.562 120.005 120.500 0.112 0.000 2.103 152 R HA -0.221 4.119 4.340 -0.001 0.000 0.242 152 R C 2.180 178.494 176.300 0.023 0.000 1.142 152 R CA 1.541 57.691 56.100 0.083 0.000 0.960 152 R CB -0.478 29.845 30.300 0.039 0.000 0.858 152 R HN 0.449 nan 8.270 nan 0.000 0.439 153 A N 0.689 123.518 122.820 0.015 0.000 2.070 153 A HA -0.102 4.217 4.320 -0.001 0.000 0.220 153 A C 2.000 179.568 177.584 -0.025 0.000 1.159 153 A CA 1.077 53.106 52.037 -0.014 0.000 0.656 153 A CB -0.326 18.665 19.000 -0.014 0.000 0.800 153 A HN 0.219 nan 8.150 nan 0.000 0.453 154 L N -1.045 120.189 121.223 0.019 0.000 2.418 154 L HA 0.028 4.368 4.340 -0.001 0.000 0.218 154 L C 1.429 178.223 176.870 -0.128 0.000 1.125 154 L CA 0.055 54.911 54.840 0.026 0.000 0.835 154 L CB -0.221 41.935 42.059 0.161 0.000 0.953 154 L HN 0.511 nan 8.230 nan 0.000 0.454 155 Q N 1.397 120.969 119.800 -0.379 0.000 2.314 155 Q HA 0.316 4.656 4.340 -0.001 0.000 0.258 155 Q C -0.574 175.169 176.000 -0.429 0.000 0.954 155 Q CA -0.129 55.157 55.803 -0.861 0.000 0.890 155 Q CB 0.933 29.027 28.738 -1.073 0.000 1.210 155 Q HN 0.234 nan 8.270 nan 0.000 0.410 156 L N 2.519 123.508 121.223 -0.390 0.000 2.448 156 L HA 0.302 4.641 4.340 -0.001 0.000 0.258 156 L C 1.823 178.590 176.870 -0.172 0.000 1.104 156 L CA 0.076 54.789 54.840 -0.211 0.000 0.800 156 L CB 0.451 42.418 42.059 -0.153 0.000 1.241 156 L HN 0.912 nan 8.230 nan 0.000 0.472 157 E N 0.806 120.948 120.200 -0.097 0.000 2.130 157 E HA -0.263 4.086 4.350 -0.001 0.000 0.196 157 E C 1.283 177.859 176.600 -0.040 0.000 0.998 157 E CA 1.712 58.075 56.400 -0.061 0.000 0.806 157 E CB -0.854 28.826 29.700 -0.032 0.000 0.738 157 E HN 0.881 nan 8.360 nan 0.000 0.459 158 D N -2.011 118.376 120.400 -0.022 0.000 2.363 158 D HA 0.233 4.873 4.640 -0.001 0.000 0.226 158 D C 1.499 177.838 176.300 0.065 0.000 1.020 158 D CA 1.183 55.217 54.000 0.056 0.000 0.892 158 D CB -0.012 40.874 40.800 0.143 0.000 0.900 158 D HN 0.884 nan 8.370 nan 0.000 0.531 159 G N -0.186 108.565 108.800 -0.082 0.000 2.234 159 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.235 159 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.235 159 G C 0.542 175.272 174.900 -0.284 0.000 0.997 159 G CA 0.417 45.452 45.100 -0.108 0.000 0.623 159 G HN 0.821 nan 8.290 nan 0.000 0.514 160 S N -0.196 115.180 115.700 -0.539 0.000 2.652 160 S HA 0.820 5.289 4.470 -0.001 0.000 0.267 160 S C -0.165 174.220 174.600 -0.358 0.000 1.201 160 S CA -0.323 57.494 58.200 -0.638 0.000 0.996 160 S CB 1.268 63.750 63.200 -1.197 0.000 1.054 160 S HN 0.553 nan 8.310 nan 0.000 0.561 161 F N -1.311 118.558 119.950 -0.134 0.000 2.593 161 F HA 0.599 5.125 4.527 -0.001 0.000 0.320 161 F C 0.340 176.205 175.800 0.108 0.000 1.060 161 F CA -1.030 56.967 58.000 -0.005 0.000 0.940 161 F CB 1.499 40.521 39.000 0.036 0.000 1.268 161 F HN 0.669 nan 8.300 nan 0.000 0.475 162 C N 0.470 119.883 119.300 0.188 0.000 2.345 162 C HA 0.699 5.158 4.460 -0.001 0.000 0.370 162 C C 1.456 176.268 174.990 -0.297 0.000 1.209 162 C CA -0.050 59.001 59.018 0.056 0.000 2.133 162 C CB 1.369 29.102 27.740 -0.011 0.000 2.293 162 C HN 0.971 nan 8.230 nan 0.000 0.544 163 A N 0.401 122.821 122.820 -0.668 0.000 1.997 163 A HA 0.384 4.704 4.320 -0.001 0.000 0.212 163 A C 0.578 177.757 177.584 -0.674 0.000 1.178 163 A CA 1.144 52.501 52.037 -1.133 0.000 0.698 163 A CB -0.153 17.906 19.000 -1.569 0.000 0.842 163 A HN 1.270 nan 8.150 nan 0.000 0.458 164 V N -4.961 114.739 119.914 -0.356 0.000 2.925 164 V HA 0.507 4.626 4.120 -0.001 0.000 0.311 164 V C -2.389 173.655 176.094 -0.083 0.000 1.104 164 V CA -1.617 60.578 62.300 -0.175 0.000 0.954 164 V CB 1.824 33.600 31.823 -0.078 0.000 1.022 164 V HN 0.055 nan 8.190 nan 0.000 0.427 165 P HA -0.110 nan 4.420 nan 0.000 0.219 165 P C 0.916 178.212 177.300 -0.006 0.000 1.146 165 P CA 1.385 64.469 63.100 -0.026 0.000 0.808 165 P CB 0.412 32.099 31.700 -0.023 0.000 0.779 166 E N -0.269 119.940 120.200 0.016 0.000 2.418 166 E HA 0.242 4.591 4.350 -0.001 0.000 0.197 166 E C 1.058 177.680 176.600 0.036 0.000 1.026 166 E CA 0.784 57.210 56.400 0.043 0.000 0.862 166 E CB -0.590 29.165 29.700 0.092 0.000 0.799 166 E HN 0.350 nan 8.360 nan 0.000 0.518 167 G N -0.383 108.427 108.800 0.016 0.000 2.674 167 G HA2 0.190 4.149 3.960 -0.001 0.000 0.686 167 G HA3 0.190 4.149 3.960 -0.001 0.000 0.686 167 G C -0.238 174.681 174.900 0.032 0.000 1.195 167 G CA -0.467 44.645 45.100 0.021 0.000 0.776 167 G HN 0.582 nan 8.290 nan 0.000 0.654 168 S N -0.459 115.268 115.700 0.044 0.000 2.671 168 S HA 0.756 5.225 4.470 -0.001 0.000 0.270 168 S C -0.425 174.248 174.600 0.121 0.000 1.166 168 S CA 0.120 58.369 58.200 0.082 0.000 0.868 168 S CB 1.352 64.591 63.200 0.065 0.000 1.190 168 S HN 2.047 nan 8.310 nan 0.000 0.494 169 E N 1.452 121.761 120.200 0.182 0.000 2.392 169 E HA 0.318 4.667 4.350 -0.001 0.000 0.259 169 E C -0.884 175.872 176.600 0.261 0.000 1.108 169 E CA -0.441 56.066 56.400 0.179 0.000 0.916 169 E CB 0.123 29.919 29.700 0.159 0.000 0.989 169 E HN 0.740 nan 8.360 nan 0.000 0.432 170 N N 0.841 119.644 118.700 0.173 0.000 2.295 170 N HA 0.379 5.118 4.740 -0.001 0.000 0.293 170 N C -1.397 174.154 175.510 0.070 0.000 1.040 170 N CA -0.544 52.615 53.050 0.182 0.000 0.840 170 N CB 2.047 40.585 38.487 0.085 0.000 1.468 170 N HN 0.619 nan 8.380 nan 0.000 0.478 171 D N -0.036 120.366 120.400 0.003 0.000 2.865 171 D HA 0.130 4.769 4.640 -0.001 0.000 0.343 171 D C 0.652 176.952 176.300 0.000 0.000 1.372 171 D CA -0.662 53.340 54.000 0.004 0.000 0.862 171 D CB 0.464 41.228 40.800 -0.060 0.000 1.425 171 D HN 0.207 nan 8.370 nan 0.000 0.501 172 M N 0.071 119.751 119.600 0.134 0.000 2.144 172 M HA 0.025 4.505 4.480 -0.001 0.000 0.260 172 M C 1.850 178.183 176.300 0.056 0.000 1.067 172 M CA 1.821 57.218 55.300 0.161 0.000 1.095 172 M CB -0.384 32.298 32.600 0.137 0.000 1.365 172 M HN 0.461 nan 8.290 nan 0.000 0.406 173 R N -1.325 119.105 120.500 -0.116 0.000 2.103 173 R HA -0.181 4.158 4.340 -0.001 0.000 0.242 173 R C 2.054 178.390 176.300 0.060 0.000 1.142 173 R CA 2.049 58.079 56.100 -0.116 0.000 0.960 173 R CB -0.713 29.348 30.300 -0.399 0.000 0.858 173 R HN 0.435 nan 8.270 nan 0.000 0.439 174 F N -0.549 119.464 119.950 0.105 0.000 2.512 174 F HA -0.060 4.466 4.527 -0.001 0.000 0.296 174 F C 2.219 177.961 175.800 -0.097 0.000 1.110 174 F CA -0.186 57.832 58.000 0.029 0.000 1.446 174 F CB 0.074 39.112 39.000 0.063 0.000 1.092 174 F HN -0.174 nan 8.300 nan 0.000 0.554 175 V N -0.358 119.651 119.914 0.158 0.000 2.427 175 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 175 V C 2.034 178.124 176.094 -0.007 0.000 1.051 175 V CA 1.738 64.082 62.300 0.073 0.000 1.048 175 V CB -0.715 31.238 31.823 0.217 0.000 0.666 175 V HN 0.389 nan 8.190 nan 0.000 0.456 176 Y N 0.241 120.522 120.300 -0.031 0.000 2.200 176 Y HA -0.254 4.296 4.550 -0.001 0.000 0.290 176 Y C 2.526 178.307 175.900 -0.200 0.000 1.137 176 Y CA 1.646 59.706 58.100 -0.066 0.000 1.163 176 Y CB -0.721 37.754 38.460 0.024 0.000 0.988 176 Y HN 0.240 nan 8.280 nan 0.000 0.518 177 C N 0.357 119.490 119.300 -0.280 0.000 2.429 177 C HA -0.120 4.339 4.460 -0.001 0.000 0.277 177 C C 3.079 177.775 174.990 -0.490 0.000 1.262 177 C CA 1.223 59.959 59.018 -0.471 0.000 1.733 177 C CB -1.747 25.954 27.740 -0.064 0.000 2.010 177 C HN 0.736 nan 8.230 nan 0.000 0.483 178 A N 0.404 122.918 122.820 -0.510 0.000 1.883 178 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 178 A C 2.267 179.582 177.584 -0.448 0.000 1.186 178 A CA 2.392 54.045 52.037 -0.641 0.000 0.624 178 A CB -0.875 17.260 19.000 -1.441 0.000 0.822 178 A HN 0.558 nan 8.150 nan 0.000 0.444 179 S N -0.892 114.607 115.700 -0.334 0.000 2.359 179 S HA -0.214 4.256 4.470 -0.001 0.000 0.224 179 S C 1.960 176.377 174.600 -0.304 0.000 1.035 179 S CA 1.479 59.599 58.200 -0.133 0.000 1.018 179 S CB -0.742 62.494 63.200 0.060 0.000 0.876 179 S HN 0.717 nan 8.310 nan 0.000 0.448 180 C N 1.269 120.269 119.300 -0.501 0.000 2.429 180 C HA 0.004 4.463 4.460 -0.001 0.000 0.277 180 C C 2.442 177.293 174.990 -0.233 0.000 1.262 180 C CA 0.282 59.035 59.018 -0.442 0.000 1.733 180 C CB -1.377 25.829 27.740 -0.889 0.000 2.010 180 C HN 0.548 nan 8.230 nan 0.000 0.483 181 I N 0.045 120.445 120.570 -0.283 0.000 2.179 181 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 181 I C 2.566 178.518 176.117 -0.275 0.000 1.088 181 I CA 1.476 62.661 61.300 -0.191 0.000 1.357 181 I CB -0.528 37.364 38.000 -0.181 0.000 1.051 181 I HN 0.365 nan 8.210 nan 0.000 0.409 182 C N -0.278 118.724 119.300 -0.497 0.000 2.425 182 C HA -0.223 4.236 4.460 -0.001 0.000 0.277 182 C C 2.790 177.241 174.990 -0.899 0.000 1.280 182 C CA 0.680 59.195 59.018 -0.838 0.000 1.744 182 C CB -1.046 25.843 27.740 -1.418 0.000 1.989 182 C HN 0.511 nan 8.230 nan 0.000 0.491 183 Y N 1.016 120.855 120.300 -0.768 0.000 2.163 183 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 183 Y C 2.485 178.360 175.900 -0.043 0.000 1.136 183 Y CA 1.715 59.646 58.100 -0.280 0.000 1.147 183 Y CB -0.372 38.072 38.460 -0.026 0.000 0.987 183 Y HN 0.228 nan 8.280 nan 0.000 0.509 184 M N -0.595 119.077 119.600 0.119 0.000 2.175 184 M HA -0.184 4.295 4.480 -0.001 0.000 0.264 184 M C 1.659 178.128 176.300 0.282 0.000 1.063 184 M CA 1.462 56.886 55.300 0.206 0.000 1.119 184 M CB -0.288 32.397 32.600 0.143 0.000 1.377 184 M HN 0.242 nan 8.290 nan 0.000 0.415 185 L N 0.149 121.423 121.223 0.085 0.000 2.627 185 L HA 0.029 4.368 4.340 -0.001 0.000 0.233 185 L C 0.448 177.332 176.870 0.024 0.000 1.144 185 L CA -0.238 54.671 54.840 0.115 0.000 0.892 185 L CB -0.872 41.158 42.059 -0.048 0.000 1.039 185 L HN 0.425 nan 8.230 nan 0.000 0.442 186 N N 2.221 120.804 118.700 -0.194 0.000 2.707 186 N HA -0.274 4.466 4.740 -0.001 0.000 0.253 186 N C -0.532 174.854 175.510 -0.207 0.000 0.998 186 N CA 0.479 53.284 53.050 -0.408 0.000 0.751 186 N CB -0.905 37.111 38.487 -0.785 0.000 0.920 186 N HN 0.474 nan 8.380 nan 0.000 0.539 187 N N -0.058 118.476 118.700 -0.277 0.000 2.578 187 N HA 0.158 4.897 4.740 -0.001 0.000 0.282 187 N C -0.789 174.566 175.510 -0.258 0.000 1.119 187 N CA -0.511 52.450 53.050 -0.149 0.000 0.948 187 N CB 0.044 38.464 38.487 -0.111 0.000 1.546 187 N HN 0.258 nan 8.380 nan 0.000 0.525 188 W N 1.962 123.259 121.300 -0.005 0.000 3.400 188 W HA 0.161 4.820 4.660 -0.001 0.000 0.347 188 W C 1.841 178.374 176.519 0.023 0.000 1.218 188 W CA -0.130 57.225 57.345 0.016 0.000 1.837 188 W CB 0.126 29.601 29.460 0.024 0.000 1.067 188 W HN 0.646 nan 8.180 nan 0.000 0.701 189 S N -1.333 114.441 115.700 0.123 0.000 2.555 189 S HA -0.014 4.456 4.470 -0.001 0.000 0.230 189 S C 1.968 176.614 174.600 0.077 0.000 0.978 189 S CA 0.866 59.121 58.200 0.092 0.000 0.934 189 S CB -0.458 62.768 63.200 0.044 0.000 0.766 189 S HN 0.271 nan 8.310 nan 0.000 0.533 190 G N 1.421 110.251 108.800 0.051 0.000 2.625 190 G HA2 0.282 4.242 3.960 -0.001 0.000 0.214 190 G HA3 0.282 4.242 3.960 -0.001 0.000 0.214 190 G C 0.367 175.366 174.900 0.165 0.000 1.132 190 G CA 0.618 45.750 45.100 0.052 0.000 0.782 190 G HN 0.758 nan 8.290 nan 0.000 0.538 191 M N -2.338 117.393 119.600 0.220 0.000 2.644 191 M HA 0.459 4.938 4.480 -0.001 0.000 0.273 191 M C -2.181 174.250 176.300 0.218 0.000 1.253 191 M CA -1.036 54.450 55.300 0.309 0.000 0.852 191 M CB 2.101 35.008 32.600 0.511 0.000 1.708 191 M HN -0.173 nan 8.290 nan 0.000 0.471 192 D N 2.316 122.807 120.400 0.152 0.000 2.468 192 D HA 0.242 4.882 4.640 -0.001 0.000 0.218 192 D C 0.637 177.007 176.300 0.116 0.000 1.155 192 D CA -0.133 53.922 54.000 0.092 0.000 0.924 192 D CB 0.885 41.700 40.800 0.026 0.000 1.029 192 D HN 0.857 nan 8.370 nan 0.000 0.515 193 M N 2.865 122.544 119.600 0.132 0.000 2.144 193 M HA -0.271 4.209 4.480 -0.001 0.000 0.260 193 M C 2.065 178.392 176.300 0.046 0.000 1.067 193 M CA 1.572 56.933 55.300 0.101 0.000 1.095 193 M CB 0.149 32.765 32.600 0.026 0.000 1.365 193 M HN 0.214 nan 8.290 nan 0.000 0.406 194 K N 0.469 120.884 120.400 0.024 0.000 2.063 194 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 194 K C 1.730 178.342 176.600 0.020 0.000 1.048 194 K CA 2.009 58.299 56.287 0.005 0.000 0.928 194 K CB -0.456 32.043 32.500 -0.001 0.000 0.713 194 K HN 0.613 nan 8.250 nan 0.000 0.442 195 K N -0.507 119.913 120.400 0.032 0.000 2.103 195 K HA 0.087 4.407 4.320 -0.001 0.000 0.204 195 K C 2.425 179.076 176.600 0.084 0.000 1.052 195 K CA 1.030 57.340 56.287 0.038 0.000 0.945 195 K CB -0.310 32.193 32.500 0.005 0.000 0.722 195 K HN 0.382 nan 8.250 nan 0.000 0.443 196 A N 1.638 124.526 122.820 0.113 0.000 1.902 196 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 196 A C 2.091 179.776 177.584 0.168 0.000 1.181 196 A CA 1.206 53.356 52.037 0.190 0.000 0.623 196 A CB -0.555 18.605 19.000 0.266 0.000 0.818 196 A HN 0.156 nan 8.150 nan 0.000 0.443 197 I N -0.567 120.050 120.570 0.080 0.000 2.264 197 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 197 I C 2.843 178.959 176.117 -0.003 0.000 1.111 197 I CA 1.528 62.831 61.300 0.005 0.000 1.382 197 I CB -0.233 37.732 38.000 -0.057 0.000 1.060 197 I HN 0.432 nan 8.210 nan 0.000 0.418 198 S N 0.079 115.796 115.700 0.028 0.000 2.368 198 S HA -0.271 4.199 4.470 -0.001 0.000 0.225 198 S C 2.168 176.800 174.600 0.053 0.000 1.030 198 S CA 1.368 59.580 58.200 0.021 0.000 0.999 198 S CB -0.428 62.792 63.200 0.033 0.000 0.844 198 S HN 0.496 nan 8.310 nan 0.000 0.459 199 Y N 1.772 122.075 120.300 0.004 0.000 2.181 199 Y HA -0.039 4.510 4.550 -0.001 0.000 0.288 199 Y C 1.931 177.846 175.900 0.025 0.000 1.146 199 Y CA 1.795 59.908 58.100 0.021 0.000 1.164 199 Y CB -0.383 38.104 38.460 0.045 0.000 0.982 199 Y HN 0.297 nan 8.280 nan 0.000 0.515 200 I N -0.210 120.429 120.570 0.115 0.000 2.226 200 I HA -0.335 3.834 4.170 -0.001 0.000 0.245 200 I C 2.547 178.663 176.117 -0.003 0.000 1.100 200 I CA 1.456 62.788 61.300 0.054 0.000 1.374 200 I CB -0.429 37.624 38.000 0.089 0.000 1.057 200 I HN 0.175 nan 8.210 nan 0.000 0.413 201 R N 0.567 121.039 120.500 -0.047 0.000 2.081 201 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 201 R C 2.352 178.642 176.300 -0.017 0.000 1.131 201 R CA 1.184 57.274 56.100 -0.017 0.000 0.960 201 R CB -0.255 29.991 30.300 -0.090 0.000 0.856 201 R HN 0.326 nan 8.270 nan 0.000 0.436 202 R N 0.388 120.832 120.500 -0.095 0.000 2.285 202 R HA -0.054 4.285 4.340 -0.001 0.000 0.213 202 R C 2.087 178.278 176.300 -0.182 0.000 1.068 202 R CA 1.325 57.349 56.100 -0.126 0.000 1.004 202 R CB -0.025 30.189 30.300 -0.143 0.000 0.873 202 R HN 0.238 nan 8.270 nan 0.000 0.467 203 S N -0.263 115.300 115.700 -0.227 0.000 2.558 203 S HA 0.001 4.471 4.470 -0.001 0.000 0.217 203 S C 0.907 175.410 174.600 -0.161 0.000 0.975 203 S CA -0.278 57.780 58.200 -0.237 0.000 0.912 203 S CB 0.006 63.041 63.200 -0.276 0.000 0.776 203 S HN 0.182 nan 8.310 nan 0.000 0.526 204 M N 3.169 122.707 119.600 -0.104 0.000 2.246 204 M HA 0.231 4.710 4.480 -0.001 0.000 0.350 204 M C 0.341 176.552 176.300 -0.148 0.000 1.406 204 M CA 0.013 55.233 55.300 -0.133 0.000 1.089 204 M CB 0.745 33.313 32.600 -0.054 0.000 1.782 204 M HN 0.335 nan 8.290 nan 0.000 0.457 205 S N 3.601 119.156 115.700 -0.242 0.000 2.681 205 S HA 0.209 4.679 4.470 -0.001 0.000 0.270 205 S C 0.725 175.196 174.600 -0.214 0.000 1.209 205 S CA -0.448 57.608 58.200 -0.241 0.000 0.988 205 S CB 0.515 63.472 63.200 -0.406 0.000 1.006 205 S HN 0.754 nan 8.310 nan 0.000 0.558 206 Y N 0.689 120.953 120.300 -0.060 0.000 2.421 206 Y HA 0.074 4.624 4.550 -0.001 0.000 0.292 206 Y C 1.424 177.315 175.900 -0.015 0.000 1.136 206 Y CA 1.265 59.346 58.100 -0.031 0.000 1.255 206 Y CB -0.740 37.712 38.460 -0.014 0.000 0.991 206 Y HN 0.638 nan 8.280 nan 0.000 0.552 207 D N -1.173 118.788 120.400 -0.732 0.000 2.328 207 D HA -0.031 4.609 4.640 -0.001 0.000 0.221 207 D C 0.224 176.432 176.300 -0.153 0.000 1.072 207 D CA 0.406 54.207 54.000 -0.331 0.000 0.850 207 D CB -0.618 39.976 40.800 -0.343 0.000 0.922 207 D HN 0.422 nan 8.370 nan 0.000 0.516 208 N N -1.094 117.446 118.700 -0.267 0.000 2.965 208 N HA -0.103 4.637 4.740 -0.001 0.000 0.232 208 N C 0.742 175.952 175.510 -0.499 0.000 0.913 208 N CA 1.246 54.139 53.050 -0.263 0.000 0.981 208 N CB -1.574 36.861 38.487 -0.087 0.000 1.077 208 N HN 0.492 nan 8.380 nan 0.000 0.589 209 G N 0.036 108.225 108.800 -1.018 0.000 2.588 209 G HA2 0.566 4.525 3.960 -0.001 0.000 0.281 209 G HA3 0.566 4.525 3.960 -0.001 0.000 0.281 209 G C -0.254 174.132 174.900 -0.858 0.000 1.236 209 G CA -0.320 43.850 45.100 -1.549 0.000 0.969 209 G HN 0.039 nan 8.290 nan 0.000 0.504 210 L N 0.290 121.089 121.223 -0.705 0.000 2.317 210 L HA 0.688 5.028 4.340 -0.001 0.000 0.281 210 L C 0.770 177.451 176.870 -0.316 0.000 1.024 210 L CA -0.587 54.025 54.840 -0.379 0.000 0.810 210 L CB 1.196 43.122 42.059 -0.222 0.000 1.240 210 L HN 0.712 nan 8.230 nan 0.000 0.427 211 A N 2.106 124.791 122.820 -0.224 0.000 2.263 211 A HA 0.510 4.829 4.320 -0.001 0.000 0.318 211 A C 0.743 178.268 177.584 -0.100 0.000 1.111 211 A CA -0.332 51.614 52.037 -0.151 0.000 0.901 211 A CB 0.637 19.555 19.000 -0.136 0.000 1.280 211 A HN 0.690 nan 8.150 nan 0.000 0.503 212 Q N -0.638 119.118 119.800 -0.074 0.000 2.291 212 Q HA 0.102 4.442 4.340 -0.001 0.000 0.205 212 Q C 0.720 176.747 176.000 0.044 0.000 0.970 212 Q CA 1.336 57.122 55.803 -0.029 0.000 0.876 212 Q CB 0.051 28.751 28.738 -0.064 0.000 0.935 212 Q HN 0.905 nan 8.270 nan 0.000 0.455 213 G N -1.397 107.378 108.800 -0.042 0.000 2.576 213 G HA2 0.511 4.471 3.960 -0.001 0.000 0.290 213 G HA3 0.511 4.471 3.960 -0.001 0.000 0.290 213 G C -1.533 173.275 174.900 -0.153 0.000 1.442 213 G CA -0.386 44.653 45.100 -0.101 0.000 0.792 213 G HN 0.127 nan 8.290 nan 0.000 0.491 214 A N -0.736 121.965 122.820 -0.199 0.000 2.567 214 A HA 0.508 4.827 4.320 -0.001 0.000 0.240 214 A C 1.795 179.345 177.584 -0.056 0.000 1.053 214 A CA 1.839 53.800 52.037 -0.128 0.000 0.755 214 A CB -0.394 18.542 19.000 -0.106 0.000 0.978 214 A HN 2.854 nan 8.150 nan 0.000 0.507 215 G N 0.874 109.652 108.800 -0.038 0.000 2.267 215 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.257 215 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.257 215 G C 0.165 175.071 174.900 0.010 0.000 0.998 215 G CA 0.469 45.570 45.100 0.002 0.000 0.620 215 G HN 0.797 nan 8.290 nan 0.000 0.529 216 L N 1.194 122.407 121.223 -0.017 0.000 2.466 216 L HA 0.474 4.814 4.340 -0.001 0.000 0.257 216 L C 1.057 177.913 176.870 -0.022 0.000 1.189 216 L CA -0.650 54.183 54.840 -0.012 0.000 0.813 216 L CB 0.676 42.720 42.059 -0.026 0.000 1.118 216 L HN 0.442 nan 8.230 nan 0.000 0.471 217 E N 0.459 120.658 120.200 -0.003 0.000 2.366 217 E HA 0.096 4.445 4.350 -0.001 0.000 0.266 217 E C -0.344 176.230 176.600 -0.043 0.000 1.015 217 E CA -0.392 56.007 56.400 -0.002 0.000 0.906 217 E CB 0.622 30.347 29.700 0.042 0.000 0.979 217 E HN 0.637 nan 8.360 nan 0.000 0.443 218 S N 4.572 120.189 115.700 -0.137 0.000 2.568 218 S HA 0.032 4.501 4.470 -0.001 0.000 0.282 218 S C -0.148 174.418 174.600 -0.057 0.000 1.338 218 S CA -0.416 57.615 58.200 -0.281 0.000 1.045 218 S CB 0.862 63.647 63.200 -0.691 0.000 0.873 218 S HN 0.671 nan 8.310 nan 0.000 0.516 219 H N 0.465 119.407 119.070 -0.214 0.000 2.961 219 H HA 0.372 4.928 4.556 -0.001 0.000 0.371 219 H C 1.134 176.503 175.328 0.069 0.000 1.190 219 H CA -0.063 55.987 56.048 0.003 0.000 1.138 219 H CB 1.629 31.357 29.762 -0.057 0.000 1.816 219 H HN 0.719 nan 8.280 nan 0.000 0.551 220 G N 1.451 110.137 108.800 -0.191 0.000 2.442 220 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.219 220 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.219 220 G C 1.422 176.406 174.900 0.139 0.000 1.141 220 G CA 0.824 45.962 45.100 0.063 0.000 0.763 220 G HN 0.646 nan 8.290 nan 0.000 0.554 221 G N 0.926 109.810 108.800 0.141 0.000 2.404 221 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.215 221 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.215 221 G C 2.220 177.097 174.900 -0.038 0.000 1.174 221 G CA 1.750 46.727 45.100 -0.205 0.000 0.780 221 G HN 0.640 nan 8.290 nan 0.000 0.537 222 S N 0.033 115.767 115.700 0.056 0.000 2.402 222 S HA -0.078 4.391 4.470 -0.001 0.000 0.229 222 S C 2.207 176.807 174.600 -0.001 0.000 1.021 222 S CA 1.833 60.029 58.200 -0.007 0.000 0.974 222 S CB -0.603 62.573 63.200 -0.040 0.000 0.800 222 S HN 0.242 nan 8.310 nan 0.000 0.484 223 T N 1.945 116.498 114.554 -0.002 0.000 2.777 223 T HA 0.031 4.380 4.350 -0.001 0.000 0.266 223 T C 1.255 175.983 174.700 0.048 0.000 1.040 223 T CA 1.351 63.429 62.100 -0.037 0.000 1.141 223 T CB -0.535 68.291 68.868 -0.071 0.000 0.868 223 T HN 0.506 nan 8.240 nan 0.000 0.444 224 F N 1.492 121.453 119.950 0.018 0.000 2.102 224 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 224 F C 2.420 178.208 175.800 -0.020 0.000 1.105 224 F CA 0.761 58.780 58.000 0.033 0.000 1.239 224 F CB -0.859 38.237 39.000 0.160 0.000 0.991 224 F HN 0.148 nan 8.300 nan 0.000 0.474 225 C N 1.006 120.246 119.300 -0.101 0.000 2.413 225 C HA -0.122 4.337 4.460 -0.001 0.000 0.276 225 C C 3.109 178.050 174.990 -0.082 0.000 1.248 225 C CA 1.337 60.243 59.018 -0.186 0.000 1.742 225 C CB -1.971 25.785 27.740 0.027 0.000 2.017 225 C HN 0.752 nan 8.230 nan 0.000 0.481 226 G N 0.497 109.283 108.800 -0.023 0.000 2.414 226 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.215 226 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.215 226 G C 1.387 176.304 174.900 0.029 0.000 1.188 226 G CA 0.734 45.862 45.100 0.046 0.000 0.783 226 G HN 0.365 nan 8.290 nan 0.000 0.537 227 I N 1.973 122.524 120.570 -0.032 0.000 2.179 227 I HA -0.110 4.060 4.170 -0.001 0.000 0.242 227 I C 3.286 179.348 176.117 -0.092 0.000 1.088 227 I CA 1.241 62.530 61.300 -0.019 0.000 1.357 227 I CB -1.393 36.586 38.000 -0.035 0.000 1.051 227 I HN 0.258 nan 8.210 nan 0.000 0.409 228 A N 0.342 122.979 122.820 -0.306 0.000 1.933 228 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 228 A C 2.603 180.184 177.584 -0.004 0.000 1.175 228 A CA 2.123 54.002 52.037 -0.263 0.000 0.628 228 A CB -0.768 17.796 19.000 -0.727 0.000 0.814 228 A HN 0.421 nan 8.150 nan 0.000 0.444 229 S N -0.109 115.628 115.700 0.061 0.000 2.359 229 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 229 S C 1.837 176.487 174.600 0.083 0.000 1.035 229 S CA 1.537 59.816 58.200 0.131 0.000 1.018 229 S CB -0.484 62.808 63.200 0.154 0.000 0.876 229 S HN 0.524 nan 8.310 nan 0.000 0.448 230 L N 0.637 121.887 121.223 0.045 0.000 2.046 230 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 230 L C 2.603 179.475 176.870 0.005 0.000 1.077 230 L CA 0.894 55.738 54.840 0.007 0.000 0.747 230 L CB -0.759 41.312 42.059 0.021 0.000 0.896 230 L HN 0.428 nan 8.230 nan 0.000 0.432 231 C N -0.571 118.744 119.300 0.026 0.000 2.429 231 C HA -0.145 4.315 4.460 -0.001 0.000 0.277 231 C C 2.654 177.676 174.990 0.053 0.000 1.262 231 C CA 0.166 59.205 59.018 0.036 0.000 1.733 231 C CB -0.728 27.034 27.740 0.037 0.000 2.010 231 C HN 0.394 nan 8.230 nan 0.000 0.483 232 L N 0.282 121.542 121.223 0.061 0.000 2.131 232 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 232 L C 2.345 179.364 176.870 0.249 0.000 1.092 232 L CA 1.823 56.732 54.840 0.115 0.000 0.759 232 L CB -0.718 41.422 42.059 0.135 0.000 0.903 232 L HN 0.378 nan 8.230 nan 0.000 0.435 233 M N -1.677 117.907 119.600 -0.027 0.000 2.558 233 M HA 0.177 4.657 4.480 -0.001 0.000 0.255 233 M C 1.255 177.404 176.300 -0.251 0.000 1.113 233 M CA 0.763 55.791 55.300 -0.454 0.000 1.097 233 M CB -0.166 32.147 32.600 -0.479 0.000 1.426 233 M HN 0.343 nan 8.290 nan 0.000 0.488 234 G N 2.174 110.933 108.800 -0.070 0.000 2.246 234 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.273 234 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.273 234 G C 0.249 175.111 174.900 -0.064 0.000 1.055 234 G CA 0.295 45.376 45.100 -0.031 0.000 0.851 234 G HN 0.557 nan 8.290 nan 0.000 0.500 235 K N -0.657 119.699 120.400 -0.074 0.000 2.619 235 K HA 0.355 4.674 4.320 -0.001 0.000 0.201 235 K C 1.928 178.494 176.600 -0.056 0.000 1.090 235 K CA -0.523 55.716 56.287 -0.080 0.000 1.063 235 K CB 0.447 32.871 32.500 -0.126 0.000 0.810 235 K HN 0.311 nan 8.250 nan 0.000 0.506 236 L N 1.581 122.799 121.223 -0.009 0.000 1.971 236 L HA -0.232 4.108 4.340 -0.001 0.000 0.215 236 L C 1.809 178.714 176.870 0.058 0.000 1.072 236 L CA 1.896 56.764 54.840 0.046 0.000 0.758 236 L CB 0.022 42.126 42.059 0.075 0.000 0.889 236 L HN 0.331 nan 8.230 nan 0.000 0.433 237 E N -0.305 119.921 120.200 0.044 0.000 2.118 237 E HA -0.303 4.047 4.350 -0.001 0.000 0.195 237 E C 1.877 178.488 176.600 0.018 0.000 0.992 237 E CA 1.428 57.856 56.400 0.046 0.000 0.804 237 E CB -0.212 29.508 29.700 0.033 0.000 0.741 237 E HN 0.620 nan 8.360 nan 0.000 0.458 238 E N 0.764 120.952 120.200 -0.019 0.000 2.107 238 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 238 E C 2.012 178.561 176.600 -0.085 0.000 0.982 238 E CA 0.764 57.137 56.400 -0.045 0.000 0.809 238 E CB 0.338 30.003 29.700 -0.059 0.000 0.756 238 E HN 0.024 nan 8.360 nan 0.000 0.459 239 V N 0.292 120.115 119.914 -0.152 0.000 2.446 239 V HA 0.007 4.126 4.120 -0.001 0.000 0.244 239 V C 0.731 176.593 176.094 -0.387 0.000 1.039 239 V CA 0.963 63.066 62.300 -0.330 0.000 1.045 239 V CB -0.172 31.337 31.823 -0.523 0.000 0.681 239 V HN 0.106 nan 8.190 nan 0.000 0.459 240 F N 0.500 120.442 119.950 -0.012 0.000 2.469 240 F HA 0.481 5.007 4.527 -0.001 0.000 0.332 240 F C 0.869 176.666 175.800 -0.004 0.000 1.103 240 F CA -0.749 57.245 58.000 -0.010 0.000 0.979 240 F CB 1.581 40.574 39.000 -0.012 0.000 1.137 240 F HN -0.016 nan 8.300 nan 0.000 0.463 241 S N 1.090 116.917 115.700 0.211 0.000 2.608 241 S HA 0.068 4.538 4.470 -0.001 0.000 0.261 241 S C 1.111 175.771 174.600 0.100 0.000 1.314 241 S CA -0.442 57.827 58.200 0.114 0.000 0.992 241 S CB 1.227 64.477 63.200 0.083 0.000 0.935 241 S HN 0.874 nan 8.310 nan 0.000 0.564 242 E N 0.829 121.068 120.200 0.065 0.000 2.077 242 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 242 E C 1.979 178.602 176.600 0.038 0.000 0.989 242 E CA 1.292 57.722 56.400 0.051 0.000 0.800 242 E CB -0.199 29.524 29.700 0.039 0.000 0.746 242 E HN 0.744 nan 8.360 nan 0.000 0.452 243 K N 0.535 120.956 120.400 0.035 0.000 2.063 243 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 243 K C 1.963 178.569 176.600 0.010 0.000 1.048 243 K CA 1.808 58.109 56.287 0.023 0.000 0.928 243 K CB -0.043 32.472 32.500 0.024 0.000 0.713 243 K HN 0.177 nan 8.250 nan 0.000 0.442 244 E N 0.600 120.812 120.200 0.020 0.000 2.051 244 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 244 E C 2.134 178.662 176.600 -0.119 0.000 0.991 244 E CA 1.289 57.670 56.400 -0.033 0.000 0.799 244 E CB -0.074 29.660 29.700 0.058 0.000 0.748 244 E HN 0.282 nan 8.360 nan 0.000 0.449 245 L N 0.894 122.082 121.223 -0.058 0.000 2.131 245 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 245 L C 1.969 178.818 176.870 -0.035 0.000 1.092 245 L CA 1.080 55.880 54.840 -0.068 0.000 0.759 245 L CB -0.437 41.634 42.059 0.021 0.000 0.903 245 L HN 0.199 nan 8.230 nan 0.000 0.435 246 N N -0.330 118.365 118.700 -0.009 0.000 2.188 246 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 246 N C 1.918 177.430 175.510 0.005 0.000 1.018 246 N CA 0.793 53.847 53.050 0.008 0.000 0.858 246 N CB 0.008 38.502 38.487 0.011 0.000 0.989 246 N HN 0.286 nan 8.380 nan 0.000 0.426 247 R N 0.690 121.180 120.500 -0.017 0.000 2.075 247 R HA 0.006 4.345 4.340 -0.001 0.000 0.232 247 R C 2.114 178.418 176.300 0.007 0.000 1.126 247 R CA 0.905 57.001 56.100 -0.007 0.000 0.963 247 R CB -0.241 30.040 30.300 -0.033 0.000 0.858 247 R HN 0.266 nan 8.270 nan 0.000 0.435 248 I N 0.987 121.517 120.570 -0.067 0.000 2.252 248 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 248 I C 2.076 178.241 176.117 0.081 0.000 1.102 248 I CA 1.380 62.646 61.300 -0.057 0.000 1.385 248 I CB -0.221 37.643 38.000 -0.226 0.000 1.064 248 I HN 0.121 nan 8.210 nan 0.000 0.414 249 K N 0.449 120.882 120.400 0.055 0.000 2.057 249 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 249 K C 2.254 178.921 176.600 0.112 0.000 1.049 249 K CA 1.372 57.716 56.287 0.095 0.000 0.931 249 K CB -0.207 32.340 32.500 0.079 0.000 0.714 249 K HN 0.061 nan 8.250 nan 0.000 0.440 250 R N 0.563 121.118 120.500 0.091 0.000 2.073 250 R HA -0.187 4.153 4.340 -0.001 0.000 0.234 250 R C 1.853 178.208 176.300 0.091 0.000 1.134 250 R CA 1.711 57.855 56.100 0.073 0.000 0.952 250 R CB -0.831 29.502 30.300 0.056 0.000 0.850 250 R HN 0.383 nan 8.270 nan 0.000 0.433 251 W N -0.074 121.209 121.300 -0.028 0.000 2.335 251 W HA -0.240 4.420 4.660 -0.001 0.000 0.311 251 W C 2.077 178.596 176.519 0.001 0.000 1.213 251 W CA 1.835 59.160 57.345 -0.033 0.000 1.274 251 W CB -0.595 28.821 29.460 -0.073 0.000 1.148 251 W HN 0.168 nan 8.180 nan 0.000 0.498 252 C N -0.227 119.260 119.300 0.312 0.000 2.436 252 C HA -0.201 4.258 4.460 -0.001 0.000 0.277 252 C C 2.681 177.715 174.990 0.074 0.000 1.241 252 C CA 1.215 60.360 59.018 0.212 0.000 1.721 252 C CB -1.538 26.365 27.740 0.272 0.000 2.043 252 C HN 0.449 nan 8.230 nan 0.000 0.472 253 I N 0.498 121.121 120.570 0.089 0.000 2.756 253 I HA -0.150 4.020 4.170 -0.001 0.000 0.262 253 I C 2.007 178.102 176.117 -0.037 0.000 1.225 253 I CA 1.112 62.462 61.300 0.083 0.000 1.472 253 I CB -0.078 37.975 38.000 0.089 0.000 1.094 253 I HN 0.277 nan 8.210 nan 0.000 0.454 254 M N -0.238 119.285 119.600 -0.128 0.000 2.619 254 M HA -0.020 4.459 4.480 -0.001 0.000 0.251 254 M C 1.720 177.857 176.300 -0.272 0.000 1.106 254 M CA 0.863 56.040 55.300 -0.204 0.000 1.086 254 M CB -0.855 31.601 32.600 -0.241 0.000 1.465 254 M HN 0.163 nan 8.290 nan 0.000 0.506 255 R N 0.274 120.618 120.500 -0.260 0.000 2.235 255 R HA 0.041 4.381 4.340 -0.001 0.000 0.213 255 R C 0.882 176.903 176.300 -0.466 0.000 1.059 255 R CA 0.193 56.146 56.100 -0.245 0.000 0.997 255 R CB -0.573 29.701 30.300 -0.043 0.000 0.884 255 R HN 0.537 nan 8.270 nan 0.000 0.462 256 Q N 1.101 120.597 119.800 -0.507 0.000 2.296 256 Q HA -0.006 4.333 4.340 -0.001 0.000 0.262 256 Q C 0.184 175.830 176.000 -0.590 0.000 0.981 256 Q CA 0.031 55.309 55.803 -0.873 0.000 0.905 256 Q CB 0.882 29.065 28.738 -0.925 0.000 1.186 256 Q HN 0.004 nan 8.270 nan 0.000 0.399 257 Q N 2.588 122.043 119.800 -0.574 0.000 2.511 257 Q HA 0.091 4.431 4.340 -0.001 0.000 0.236 257 Q C 0.253 176.082 176.000 -0.285 0.000 0.893 257 Q CA 1.351 56.917 55.803 -0.394 0.000 0.947 257 Q CB 0.559 29.063 28.738 -0.391 0.000 1.110 257 Q HN 0.837 nan 8.270 nan 0.000 0.591 258 N N -0.991 117.524 118.700 -0.308 0.000 2.539 258 N HA 0.075 4.814 4.740 -0.001 0.000 0.326 258 N C 0.771 176.167 175.510 -0.189 0.000 0.622 258 N CA 0.454 53.403 53.050 -0.167 0.000 1.237 258 N CB -0.253 38.196 38.487 -0.065 0.000 1.806 258 N HN 0.102 nan 8.380 nan 0.000 1.552 259 G N -0.999 107.620 108.800 -0.302 0.000 2.641 259 G HA2 0.564 4.523 3.960 -0.001 0.000 0.239 259 G HA3 0.564 4.523 3.960 -0.001 0.000 0.239 259 G C -1.427 173.294 174.900 -0.299 0.000 1.402 259 G CA -0.301 44.670 45.100 -0.216 0.000 1.046 259 G HN 0.123 nan 8.290 nan 0.000 0.565 260 Y N -0.640 119.596 120.300 -0.107 0.000 2.485 260 Y HA 0.445 4.995 4.550 -0.001 0.000 0.345 260 Y C 0.672 176.606 175.900 0.056 0.000 0.998 260 Y CA -0.850 57.218 58.100 -0.053 0.000 1.059 260 Y CB 1.734 40.243 38.460 0.080 0.000 1.234 260 Y HN 0.719 nan 8.280 nan 0.000 0.461 261 H N -1.488 117.587 119.070 0.008 0.000 2.615 261 H HA 0.611 5.167 4.556 -0.001 0.000 0.346 261 H C 0.488 175.445 175.328 -0.620 0.000 1.200 261 H CA -0.853 55.112 56.048 -0.139 0.000 1.264 261 H CB 1.935 31.616 29.762 -0.135 0.000 1.699 261 H HN 0.810 nan 8.280 nan 0.000 0.567 262 G N 0.060 108.241 108.800 -1.032 0.000 2.603 262 G HA2 0.074 4.034 3.960 -0.001 0.000 0.214 262 G HA3 0.074 4.034 3.960 -0.001 0.000 0.214 262 G C 0.233 174.648 174.900 -0.809 0.000 1.140 262 G CA -0.225 43.931 45.100 -1.573 0.000 0.800 262 G HN 0.755 nan 8.290 nan 0.000 0.533 263 R N -1.350 118.727 120.500 -0.705 0.000 2.692 263 R HA 0.390 4.730 4.340 -0.001 0.000 0.269 263 R C -3.493 172.308 176.300 -0.832 0.000 1.030 263 R CA -2.039 53.768 56.100 -0.488 0.000 0.882 263 R CB 0.295 30.511 30.300 -0.142 0.000 1.250 263 R HN -0.245 nan 8.270 nan 0.000 0.465 264 P HA -0.090 nan 4.420 nan 0.000 0.263 264 P C -0.504 176.644 177.300 -0.252 0.000 1.168 264 P CA 0.480 63.377 63.100 -0.338 0.000 0.759 264 P CB 0.220 31.848 31.700 -0.120 0.000 0.782 265 N N -0.680 117.953 118.700 -0.112 0.000 2.741 265 N HA -0.177 4.563 4.740 -0.001 0.000 0.251 265 N C -0.303 175.180 175.510 -0.045 0.000 1.112 265 N CA 1.307 54.336 53.050 -0.035 0.000 0.750 265 N CB -0.700 37.773 38.487 -0.023 0.000 1.119 265 N HN 0.487 nan 8.380 nan 0.000 0.561 266 K N 0.524 120.861 120.400 -0.105 0.000 2.267 266 K HA 0.486 4.805 4.320 -0.001 0.000 0.246 266 K C -2.192 174.473 176.600 0.109 0.000 0.954 266 K CA -1.468 54.801 56.287 -0.030 0.000 0.824 266 K CB 1.893 34.334 32.500 -0.099 0.000 1.167 266 K HN -0.089 nan 8.250 nan 0.000 0.431 267 P HA 0.018 nan 4.420 nan 0.000 0.272 267 P C 0.164 177.619 177.300 0.258 0.000 1.223 267 P CA -0.454 62.725 63.100 0.132 0.000 0.784 267 P CB 0.520 32.236 31.700 0.027 0.000 0.923 268 V N -0.960 119.054 119.914 0.167 0.000 3.096 268 V HA 0.372 4.491 4.120 -0.001 0.000 0.306 268 V C 0.030 176.374 176.094 0.417 0.000 1.088 268 V CA 0.006 62.396 62.300 0.151 0.000 1.129 268 V CB 0.492 32.133 31.823 -0.304 0.000 1.014 268 V HN 0.619 nan 8.190 nan 0.000 0.486 269 D N 1.509 122.183 120.400 0.457 0.000 2.936 269 D HA 0.320 4.959 4.640 -0.001 0.000 0.238 269 D C 0.800 177.332 176.300 0.387 0.000 1.248 269 D CA -0.017 54.243 54.000 0.433 0.000 0.903 269 D CB 2.238 43.287 40.800 0.415 0.000 1.544 269 D HN 0.644 nan 8.370 nan 0.000 0.543 270 T N 1.911 116.727 114.554 0.437 0.000 2.649 270 T HA -0.242 4.108 4.350 -0.001 0.000 0.268 270 T C 2.020 176.799 174.700 0.133 0.000 1.036 270 T CA 2.397 64.712 62.100 0.358 0.000 1.157 270 T CB -0.646 68.372 68.868 0.250 0.000 0.861 270 T HN 0.786 nan 8.240 nan 0.000 0.445 271 C N 0.477 119.784 119.300 0.013 0.000 2.409 271 C HA -0.074 4.385 4.460 -0.001 0.000 0.284 271 C C 2.216 177.004 174.990 -0.336 0.000 1.354 271 C CA -0.106 58.718 59.018 -0.323 0.000 1.787 271 C CB -2.090 25.285 27.740 -0.609 0.000 1.900 271 C HN 0.508 nan 8.230 nan 0.000 0.520 272 Y N 2.033 122.440 120.300 0.177 0.000 2.509 272 Y HA 0.010 4.560 4.550 -0.001 0.000 0.293 272 Y C 2.827 178.684 175.900 -0.072 0.000 1.133 272 Y CA 1.262 59.474 58.100 0.187 0.000 1.283 272 Y CB -0.777 37.822 38.460 0.233 0.000 1.001 272 Y HN 0.357 nan 8.280 nan 0.000 0.555 273 S N -0.432 115.283 115.700 0.024 0.000 2.419 273 S HA -0.168 4.301 4.470 -0.001 0.000 0.233 273 S C 1.700 176.110 174.600 -0.316 0.000 1.016 273 S CA 1.212 59.311 58.200 -0.168 0.000 0.974 273 S CB -0.393 62.823 63.200 0.027 0.000 0.786 273 S HN 0.542 nan 8.310 nan 0.000 0.492 274 F N 0.128 119.837 119.950 -0.402 0.000 2.315 274 F HA 0.192 4.719 4.527 -0.001 0.000 0.284 274 F C 1.588 177.100 175.800 -0.480 0.000 1.049 274 F CA 0.114 57.817 58.000 -0.494 0.000 1.323 274 F CB -0.581 38.111 39.000 -0.512 0.000 1.113 274 F HN 0.154 nan 8.300 nan 0.000 0.544 275 W N 0.443 121.488 121.300 -0.425 0.000 2.301 275 W HA -0.238 4.422 4.660 -0.001 0.000 0.325 275 W C 2.348 178.699 176.519 -0.279 0.000 1.250 275 W CA 1.756 58.825 57.345 -0.461 0.000 1.261 275 W CB -1.026 28.364 29.460 -0.116 0.000 1.157 275 W HN -0.174 nan 8.180 nan 0.000 0.473 276 V N 0.241 120.189 119.914 0.057 0.000 2.407 276 V HA -0.078 4.041 4.120 -0.001 0.000 0.245 276 V C 2.369 178.327 176.094 -0.226 0.000 1.041 276 V CA 1.899 64.193 62.300 -0.010 0.000 1.040 276 V CB -1.573 30.268 31.823 0.031 0.000 0.671 276 V HN 0.380 nan 8.190 nan 0.000 0.455 277 G N 0.102 108.584 108.800 -0.531 0.000 2.440 277 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 277 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 277 G C 1.737 176.239 174.900 -0.664 0.000 1.154 277 G CA 1.160 45.889 45.100 -0.619 0.000 0.767 277 G HN 0.597 nan 8.290 nan 0.000 0.552 278 A N 0.083 122.469 122.820 -0.724 0.000 1.969 278 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 278 A C 2.526 180.001 177.584 -0.181 0.000 1.169 278 A CA 2.320 53.996 52.037 -0.602 0.000 0.635 278 A CB -0.746 17.602 19.000 -1.087 0.000 0.810 278 A HN 0.301 nan 8.150 nan 0.000 0.445 279 T N 0.564 115.097 114.554 -0.035 0.000 2.737 279 T HA -0.076 4.273 4.350 -0.001 0.000 0.265 279 T C 1.800 176.528 174.700 0.048 0.000 1.038 279 T CA 1.425 63.569 62.100 0.073 0.000 1.144 279 T CB -0.380 68.576 68.868 0.147 0.000 0.866 279 T HN 0.366 nan 8.240 nan 0.000 0.434 280 L N 0.631 121.887 121.223 0.055 0.000 2.083 280 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 280 L C 2.620 179.572 176.870 0.137 0.000 1.083 280 L CA 1.171 56.101 54.840 0.149 0.000 0.752 280 L CB -0.404 41.833 42.059 0.297 0.000 0.899 280 L HN 0.180 nan 8.230 nan 0.000 0.433 281 K N 0.813 121.225 120.400 0.021 0.000 2.057 281 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 281 K C 1.945 178.555 176.600 0.017 0.000 1.050 281 K CA 1.434 57.725 56.287 0.008 0.000 0.935 281 K CB -0.276 32.119 32.500 -0.175 0.000 0.715 281 K HN 0.170 nan 8.250 nan 0.000 0.439 282 L N 0.303 121.529 121.223 0.005 0.000 2.201 282 L HA -0.065 4.275 4.340 -0.001 0.000 0.212 282 L C 1.711 178.606 176.870 0.041 0.000 1.105 282 L CA 0.772 55.624 54.840 0.020 0.000 0.775 282 L CB -0.203 41.866 42.059 0.016 0.000 0.913 282 L HN 0.170 nan 8.230 nan 0.000 0.440 283 L N -0.685 120.574 121.223 0.059 0.000 2.611 283 L HA 0.036 4.376 4.340 -0.001 0.000 0.229 283 L C 0.612 177.535 176.870 0.088 0.000 1.137 283 L CA 0.010 54.894 54.840 0.073 0.000 0.901 283 L CB -0.160 41.947 42.059 0.080 0.000 1.098 283 L HN 0.169 nan 8.230 nan 0.000 0.456 284 K N 0.444 120.892 120.400 0.081 0.000 3.088 284 K HA -0.199 4.120 4.320 -0.001 0.000 0.273 284 K C 0.603 177.253 176.600 0.083 0.000 1.111 284 K CA 1.026 57.357 56.287 0.074 0.000 0.803 284 K CB -1.330 31.208 32.500 0.064 0.000 1.226 284 K HN 0.617 nan 8.250 nan 0.000 0.485 285 I N -4.467 116.181 120.570 0.129 0.000 4.160 285 I HA 0.204 4.374 4.170 -0.001 0.000 0.325 285 I C 1.210 177.412 176.117 0.143 0.000 1.455 285 I CA -0.690 60.705 61.300 0.158 0.000 1.142 285 I CB 0.116 38.303 38.000 0.311 0.000 1.262 285 I HN -0.009 nan 8.210 nan 0.000 0.483 286 F N 3.354 123.316 119.950 0.020 0.000 2.216 286 F HA -0.174 4.353 4.527 -0.001 0.000 0.300 286 F C 2.524 178.403 175.800 0.132 0.000 1.085 286 F CA 2.299 60.349 58.000 0.083 0.000 1.326 286 F CB -0.088 38.937 39.000 0.042 0.000 1.027 286 F HN 0.364 nan 8.300 nan 0.000 0.497 287 Q N -1.283 118.443 119.800 -0.123 0.000 2.297 287 Q HA -0.256 4.083 4.340 -0.001 0.000 0.208 287 Q C 1.224 176.935 176.000 -0.481 0.000 0.981 287 Q CA 2.007 57.601 55.803 -0.348 0.000 0.876 287 Q CB -1.123 27.320 28.738 -0.492 0.000 0.921 287 Q HN 0.616 nan 8.270 nan 0.000 0.446 288 Y N 2.173 122.415 120.300 -0.096 0.000 2.466 288 Y HA 0.109 4.658 4.550 -0.001 0.000 0.272 288 Y C 1.178 177.010 175.900 -0.112 0.000 1.169 288 Y CA -0.049 57.987 58.100 -0.106 0.000 1.285 288 Y CB 0.416 38.848 38.460 -0.047 0.000 1.078 288 Y HN 0.175 nan 8.280 nan 0.000 0.523 289 T N -1.895 112.634 114.554 -0.042 0.000 2.824 289 T HA 0.071 4.421 4.350 -0.001 0.000 0.277 289 T C 0.069 174.764 174.700 -0.007 0.000 0.975 289 T CA -0.980 61.113 62.100 -0.012 0.000 0.966 289 T CB 1.202 70.061 68.868 -0.016 0.000 1.054 289 T HN 0.104 nan 8.240 nan 0.000 0.533 290 N N 0.705 119.426 118.700 0.034 0.000 2.437 290 N HA 0.142 4.881 4.740 -0.001 0.000 0.243 290 N C 0.394 176.031 175.510 0.212 0.000 1.041 290 N CA -0.404 52.677 53.050 0.052 0.000 0.940 290 N CB -0.021 38.466 38.487 -0.000 0.000 1.133 290 N HN 0.707 nan 8.380 nan 0.000 0.506 291 F N 1.186 121.082 119.950 -0.090 0.000 2.113 291 F HA -0.127 4.399 4.527 -0.001 0.000 0.297 291 F C 2.395 178.203 175.800 0.014 0.000 1.103 291 F CA 0.367 58.342 58.000 -0.042 0.000 1.248 291 F CB 0.203 39.172 39.000 -0.051 0.000 0.999 291 F HN 0.518 nan 8.300 nan 0.000 0.475 292 E N 1.527 121.856 120.200 0.213 0.000 2.058 292 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 292 E C 1.905 178.571 176.600 0.110 0.000 0.997 292 E CA 1.515 57.994 56.400 0.132 0.000 0.801 292 E CB -0.150 29.601 29.700 0.084 0.000 0.746 292 E HN 0.383 nan 8.360 nan 0.000 0.450 293 K N 0.301 120.756 120.400 0.092 0.000 2.148 293 K HA -0.136 4.184 4.320 -0.001 0.000 0.204 293 K C 2.075 178.749 176.600 0.122 0.000 1.050 293 K CA 1.193 57.528 56.287 0.080 0.000 0.942 293 K CB -0.155 32.360 32.500 0.025 0.000 0.724 293 K HN 0.035 nan 8.250 nan 0.000 0.446 294 N N 1.609 120.391 118.700 0.137 0.000 2.080 294 N HA -0.172 4.568 4.740 -0.001 0.000 0.189 294 N C 1.721 177.353 175.510 0.202 0.000 1.036 294 N CA 1.343 54.516 53.050 0.204 0.000 0.846 294 N CB -0.021 38.629 38.487 0.271 0.000 1.015 294 N HN 0.058 nan 8.380 nan 0.000 0.423 295 R N 0.160 120.741 120.500 0.135 0.000 2.091 295 R HA -0.129 4.211 4.340 -0.001 0.000 0.238 295 R C 1.976 178.347 176.300 0.118 0.000 1.136 295 R CA 1.849 58.006 56.100 0.096 0.000 0.959 295 R CB -0.509 29.834 30.300 0.072 0.000 0.856 295 R HN 0.313 nan 8.270 nan 0.000 0.437 296 N N -0.605 118.170 118.700 0.126 0.000 2.104 296 N HA -0.255 4.484 4.740 -0.001 0.000 0.190 296 N C 1.663 177.245 175.510 0.119 0.000 1.024 296 N CA 1.647 54.765 53.050 0.114 0.000 0.853 296 N CB -0.310 38.241 38.487 0.107 0.000 1.008 296 N HN 0.356 nan 8.380 nan 0.000 0.424 297 Y N 0.822 121.177 120.300 0.092 0.000 2.133 297 Y HA -0.053 4.497 4.550 -0.001 0.000 0.287 297 Y C 1.959 177.943 175.900 0.140 0.000 1.134 297 Y CA 1.583 59.749 58.100 0.110 0.000 1.133 297 Y CB -0.377 38.148 38.460 0.107 0.000 0.987 297 Y HN 0.113 nan 8.280 nan 0.000 0.502 298 I N -0.062 120.572 120.570 0.108 0.000 2.118 298 I HA -0.382 3.787 4.170 -0.001 0.000 0.241 298 I C 2.334 178.529 176.117 0.129 0.000 1.070 298 I CA 1.723 63.059 61.300 0.060 0.000 1.327 298 I CB -0.620 37.397 38.000 0.027 0.000 1.034 298 I HN 0.258 nan 8.210 nan 0.000 0.405 299 L N 0.519 121.840 121.223 0.163 0.000 2.191 299 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 299 L C 2.673 179.593 176.870 0.083 0.000 1.103 299 L CA 1.487 56.465 54.840 0.230 0.000 0.769 299 L CB -0.673 41.496 42.059 0.182 0.000 0.908 299 L HN 0.401 nan 8.230 nan 0.000 0.438 300 S N -1.443 114.234 115.700 -0.037 0.000 2.515 300 S HA -0.110 4.359 4.470 -0.001 0.000 0.231 300 S C 1.689 176.221 174.600 -0.114 0.000 0.987 300 S CA 1.025 59.170 58.200 -0.091 0.000 0.936 300 S CB -0.585 62.535 63.200 -0.133 0.000 0.766 300 S HN 0.554 nan 8.310 nan 0.000 0.528 301 T N -1.781 112.711 114.554 -0.102 0.000 3.105 301 T HA 0.266 4.615 4.350 -0.001 0.000 0.253 301 T C 0.326 175.019 174.700 -0.012 0.000 1.047 301 T CA -0.510 61.567 62.100 -0.038 0.000 0.944 301 T CB -0.224 68.633 68.868 -0.019 0.000 1.016 301 T HN 0.454 nan 8.240 nan 0.000 0.544 302 Q N 1.683 121.424 119.800 -0.098 0.000 2.332 302 Q HA 0.105 4.444 4.340 -0.001 0.000 0.263 302 Q C -0.741 175.093 176.000 -0.278 0.000 0.979 302 Q CA -0.277 55.272 55.803 -0.423 0.000 0.885 302 Q CB 0.585 29.096 28.738 -0.379 0.000 1.218 302 Q HN 0.305 nan 8.270 nan 0.000 0.405 303 D N 3.664 123.870 120.400 -0.324 0.000 2.428 303 D HA 0.088 4.727 4.640 -0.001 0.000 0.221 303 D C 0.361 176.525 176.300 -0.227 0.000 1.123 303 D CA -0.043 53.837 54.000 -0.200 0.000 0.869 303 D CB 0.584 41.286 40.800 -0.164 0.000 1.032 303 D HN 0.581 nan 8.370 nan 0.000 0.506 304 R N 2.443 122.837 120.500 -0.178 0.000 2.237 304 R HA -0.065 4.275 4.340 -0.001 0.000 0.219 304 R C 1.592 177.798 176.300 -0.158 0.000 1.080 304 R CA 0.298 56.289 56.100 -0.182 0.000 0.995 304 R CB 0.358 30.582 30.300 -0.128 0.000 0.875 304 R HN 0.460 nan 8.270 nan 0.000 0.462 305 L N 0.397 121.549 121.223 -0.118 0.000 2.185 305 L HA -0.012 4.327 4.340 -0.001 0.000 0.198 305 L C 2.054 178.872 176.870 -0.087 0.000 1.079 305 L CA 1.481 56.269 54.840 -0.088 0.000 0.780 305 L CB -0.405 41.623 42.059 -0.052 0.000 0.955 305 L HN 0.076 nan 8.230 nan 0.000 0.462 306 V N -1.868 118.006 119.914 -0.068 0.000 3.590 306 V HA 0.486 4.605 4.120 -0.001 0.000 0.265 306 V C 0.927 177.024 176.094 0.005 0.000 1.239 306 V CA 0.548 62.842 62.300 -0.011 0.000 1.117 306 V CB -0.337 31.517 31.823 0.051 0.000 0.818 306 V HN 0.610 nan 8.190 nan 0.000 0.451 307 G N -0.679 108.021 108.800 -0.166 0.000 2.685 307 G HA2 0.395 4.354 3.960 -0.001 0.000 0.387 307 G HA3 0.395 4.354 3.960 -0.001 0.000 0.387 307 G C 0.525 175.103 174.900 -0.536 0.000 1.324 307 G CA -0.293 44.614 45.100 -0.322 0.000 0.878 307 G HN 2.447 nan 8.290 nan 0.000 0.527 308 G N -2.163 106.249 108.800 -0.648 0.000 2.855 308 G HA2 0.346 4.305 3.960 -0.001 0.000 0.352 308 G HA3 0.346 4.305 3.960 -0.001 0.000 0.352 308 G C -0.409 174.029 174.900 -0.770 0.000 1.415 308 G CA 0.330 44.705 45.100 -1.208 0.000 0.871 308 G HN 1.811 nan 8.290 nan 0.000 0.543 309 F N 0.078 119.756 119.950 -0.454 0.000 2.577 309 F HA 0.817 5.343 4.527 -0.001 0.000 0.318 309 F C 0.862 176.577 175.800 -0.141 0.000 1.065 309 F CA 0.078 57.947 58.000 -0.219 0.000 0.929 309 F CB 2.083 40.983 39.000 -0.167 0.000 1.237 309 F HN 0.963 nan 8.300 nan 0.000 0.468 310 A N 1.570 124.431 122.820 0.068 0.000 2.284 310 A HA 0.539 4.859 4.320 -0.001 0.000 0.317 310 A C 0.839 178.322 177.584 -0.169 0.000 1.120 310 A CA -0.609 51.385 52.037 -0.072 0.000 0.900 310 A CB 1.159 20.134 19.000 -0.043 0.000 1.319 310 A HN 0.857 nan 8.150 nan 0.000 0.494 311 K N -1.103 118.967 120.400 -0.549 0.000 2.243 311 K HA 0.035 4.355 4.320 -0.001 0.000 0.201 311 K C -0.560 175.850 176.600 -0.315 0.000 1.051 311 K CA 0.503 56.415 56.287 -0.626 0.000 0.970 311 K CB 0.132 31.878 32.500 -1.257 0.000 0.755 311 K HN 0.608 nan 8.250 nan 0.000 0.465 312 W N 1.986 123.337 121.300 0.085 0.000 2.962 312 W HA 0.395 5.054 4.660 -0.001 0.000 0.341 312 W C -2.666 173.869 176.519 0.027 0.000 1.155 312 W CA -3.002 54.421 57.345 0.131 0.000 1.165 312 W CB 0.191 29.725 29.460 0.123 0.000 1.435 312 W HN -0.236 nan 8.180 nan 0.000 0.546 313 P HA 0.006 nan 4.420 nan 0.000 0.269 313 P C 0.059 177.428 177.300 0.115 0.000 1.209 313 P CA 0.571 63.727 63.100 0.092 0.000 0.776 313 P CB 0.631 32.358 31.700 0.046 0.000 0.876 314 D N -2.125 118.315 120.400 0.067 0.000 2.772 314 D HA -0.137 4.503 4.640 -0.001 0.000 0.233 314 D C 0.326 176.675 176.300 0.083 0.000 1.143 314 D CA 1.498 55.536 54.000 0.063 0.000 0.700 314 D CB -1.800 39.029 40.800 0.049 0.000 1.076 314 D HN 0.656 nan 8.370 nan 0.000 0.430 315 S N -2.120 113.643 115.700 0.106 0.000 2.638 315 S HA 0.525 4.994 4.470 -0.001 0.000 0.302 315 S C -0.550 174.132 174.600 0.137 0.000 1.096 315 S CA -0.690 57.572 58.200 0.104 0.000 0.953 315 S CB 1.415 64.730 63.200 0.191 0.000 1.107 315 S HN 0.472 nan 8.310 nan 0.000 0.503 316 H N 2.318 121.421 119.070 0.055 0.000 2.803 316 H HA 0.271 4.826 4.556 -0.001 0.000 0.330 316 H C -1.905 173.437 175.328 0.023 0.000 1.057 316 H CA -1.490 54.589 56.048 0.051 0.000 1.458 316 H CB 0.700 30.513 29.762 0.085 0.000 1.470 316 H HN 0.433 nan 8.280 nan 0.000 0.560 317 P HA 0.076 nan 4.420 nan 0.000 0.276 317 P C -1.068 176.343 177.300 0.185 0.000 1.244 317 P CA -0.425 62.710 63.100 0.058 0.000 0.801 317 P CB 1.569 33.208 31.700 -0.102 0.000 1.006 318 D N -1.245 119.277 120.400 0.204 0.000 2.596 318 D HA 0.453 5.092 4.640 -0.001 0.000 0.262 318 D C 0.847 177.375 176.300 0.379 0.000 1.210 318 D CA -0.975 53.230 54.000 0.341 0.000 0.873 318 D CB 0.369 41.340 40.800 0.284 0.000 1.408 318 D HN 0.178 nan 8.370 nan 0.000 0.441 319 A N 0.278 123.357 122.820 0.432 0.000 1.908 319 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 319 A C 2.011 179.620 177.584 0.041 0.000 1.181 319 A CA 1.659 53.972 52.037 0.460 0.000 0.627 319 A CB -1.029 18.261 19.000 0.485 0.000 0.818 319 A HN 0.642 nan 8.150 nan 0.000 0.445 320 L N -1.423 119.671 121.223 -0.216 0.000 1.994 320 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 320 L C 2.475 179.150 176.870 -0.326 0.000 1.071 320 L CA 2.287 56.670 54.840 -0.762 0.000 0.745 320 L CB -0.384 41.485 42.059 -0.316 0.000 0.892 320 L HN 0.549 nan 8.230 nan 0.000 0.431 321 H N -0.716 118.324 119.070 -0.051 0.000 2.495 321 H HA 0.038 4.594 4.556 -0.001 0.000 0.287 321 H C 2.117 177.415 175.328 -0.050 0.000 1.033 321 H CA 0.998 57.030 56.048 -0.027 0.000 1.307 321 H CB -0.118 29.627 29.762 -0.027 0.000 1.401 321 H HN 0.515 nan 8.280 nan 0.000 0.555 322 A N 0.190 123.057 122.820 0.079 0.000 1.873 322 A HA -0.205 4.114 4.320 -0.001 0.000 0.215 322 A C 2.059 179.681 177.584 0.064 0.000 1.186 322 A CA 1.412 53.501 52.037 0.087 0.000 0.616 322 A CB -0.868 18.052 19.000 -0.134 0.000 0.823 322 A HN 0.512 nan 8.150 nan 0.000 0.442 323 Y N -0.608 119.633 120.300 -0.099 0.000 2.163 323 Y HA -0.154 4.396 4.550 -0.001 0.000 0.288 323 Y C 1.904 177.432 175.900 -0.619 0.000 1.136 323 Y CA 1.689 59.581 58.100 -0.347 0.000 1.147 323 Y CB -0.512 37.568 38.460 -0.632 0.000 0.987 323 Y HN 0.274 nan 8.280 nan 0.000 0.509 324 F N -0.282 119.310 119.950 -0.597 0.000 2.259 324 F HA -0.008 4.519 4.527 -0.001 0.000 0.298 324 F C 2.565 177.982 175.800 -0.639 0.000 1.088 324 F CA 1.066 58.600 58.000 -0.776 0.000 1.358 324 F CB -0.776 37.779 39.000 -0.741 0.000 1.040 324 F HN 0.131 nan 8.300 nan 0.000 0.505 325 G N 0.308 108.830 108.800 -0.463 0.000 2.418 325 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 325 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 325 G C 1.728 176.154 174.900 -0.790 0.000 1.158 325 G CA 0.781 45.451 45.100 -0.717 0.000 0.771 325 G HN 0.331 nan 8.290 nan 0.000 0.545 326 I N 0.256 120.398 120.570 -0.714 0.000 2.252 326 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 326 I C 2.689 178.508 176.117 -0.497 0.000 1.102 326 I CA 0.604 61.601 61.300 -0.505 0.000 1.385 326 I CB -0.141 37.717 38.000 -0.237 0.000 1.064 326 I HN 0.187 nan 8.210 nan 0.000 0.414 327 C N 0.676 119.588 119.300 -0.645 0.000 2.435 327 C HA -0.058 4.402 4.460 -0.001 0.000 0.279 327 C C 2.896 177.723 174.990 -0.271 0.000 1.321 327 C CA 0.892 59.577 59.018 -0.555 0.000 1.752 327 C CB -1.674 25.470 27.740 -0.994 0.000 1.959 327 C HN 0.668 nan 8.230 nan 0.000 0.500 328 G N 0.339 108.975 108.800 -0.273 0.000 2.404 328 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.215 328 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.215 328 G C 1.409 176.165 174.900 -0.240 0.000 1.174 328 G CA 0.556 45.532 45.100 -0.206 0.000 0.780 328 G HN 0.336 nan 8.290 nan 0.000 0.537 329 L N 1.260 122.305 121.223 -0.297 0.000 2.083 329 L HA -0.016 4.323 4.340 -0.001 0.000 0.209 329 L C 3.056 179.768 176.870 -0.263 0.000 1.083 329 L CA 1.898 56.564 54.840 -0.290 0.000 0.752 329 L CB -1.037 40.777 42.059 -0.408 0.000 0.899 329 L HN 0.334 nan 8.230 nan 0.000 0.433 330 S N -0.962 114.578 115.700 -0.266 0.000 2.382 330 S HA -0.153 4.316 4.470 -0.001 0.000 0.228 330 S C 2.003 176.503 174.600 -0.166 0.000 1.027 330 S CA 0.717 58.796 58.200 -0.202 0.000 0.991 330 S CB -0.150 62.933 63.200 -0.195 0.000 0.823 330 S HN 0.248 nan 8.310 nan 0.000 0.469 331 L N 1.114 122.206 121.223 -0.218 0.000 2.127 331 L HA 0.114 4.454 4.340 -0.001 0.000 0.211 331 L C 2.157 178.947 176.870 -0.134 0.000 1.089 331 L CA 1.758 56.420 54.840 -0.296 0.000 0.757 331 L CB -0.835 40.833 42.059 -0.651 0.000 0.899 331 L HN 0.481 nan 8.230 nan 0.000 0.434 332 M N -1.587 117.911 119.600 -0.170 0.000 2.382 332 M HA 0.121 4.601 4.480 -0.001 0.000 0.247 332 M C -0.524 175.748 176.300 -0.047 0.000 1.104 332 M CA 0.028 55.156 55.300 -0.287 0.000 1.030 332 M CB 0.381 32.595 32.600 -0.644 0.000 1.424 332 M HN 0.081 nan 8.290 nan 0.000 0.486 333 E N 1.279 121.443 120.200 -0.060 0.000 7.598 333 E HA -0.141 4.209 4.350 -0.001 0.000 0.448 333 E C -0.531 176.031 176.600 -0.063 0.000 0.412 333 E CA 0.251 56.630 56.400 -0.035 0.000 0.756 333 E CB -0.371 29.349 29.700 0.033 0.000 0.964 333 E HN 0.247 nan 8.360 nan 0.000 0.262 334 E N 1.287 121.429 120.200 -0.098 0.000 2.335 334 E HA 0.319 4.668 4.350 -0.001 0.000 0.280 334 E C -1.427 175.118 176.600 -0.092 0.000 0.918 334 E CA -0.444 55.878 56.400 -0.130 0.000 0.765 334 E CB 1.942 31.468 29.700 -0.291 0.000 1.218 334 E HN 0.317 nan 8.360 nan 0.000 0.425 335 S N 2.309 117.990 115.700 -0.032 0.000 2.546 335 S HA 0.401 4.870 4.470 -0.001 0.000 0.290 335 S C 1.126 175.756 174.600 0.050 0.000 1.290 335 S CA 1.236 59.448 58.200 0.020 0.000 1.069 335 S CB 0.433 63.664 63.200 0.053 0.000 0.846 335 S HN 1.030 nan 8.310 nan 0.000 0.495 336 G N 2.709 111.549 108.800 0.066 0.000 2.175 336 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.244 336 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.244 336 G C 0.001 174.969 174.900 0.114 0.000 0.982 336 G CA -0.069 45.107 45.100 0.127 0.000 0.641 336 G HN 0.637 nan 8.290 nan 0.000 0.527 337 I N 0.720 121.295 120.570 0.008 0.000 2.509 337 I HA 0.412 4.581 4.170 -0.001 0.000 0.293 337 I C 0.804 176.898 176.117 -0.037 0.000 1.020 337 I CA -1.171 60.109 61.300 -0.033 0.000 1.088 337 I CB 1.876 39.770 38.000 -0.177 0.000 1.267 337 I HN 0.105 nan 8.210 nan 0.000 0.430 338 C N 3.530 122.814 119.300 -0.027 0.000 2.500 338 C HA 0.214 4.674 4.460 -0.001 0.000 0.367 338 C C 0.733 175.699 174.990 -0.039 0.000 1.283 338 C CA -0.679 58.326 59.018 -0.022 0.000 2.456 338 C CB 0.597 28.332 27.740 -0.008 0.000 2.457 338 C HN 0.700 nan 8.230 nan 0.000 0.632 339 K N 1.061 121.449 120.400 -0.019 0.000 2.379 339 K HA 0.348 4.668 4.320 -0.001 0.000 0.284 339 K C -0.517 176.081 176.600 -0.002 0.000 1.044 339 K CA -0.084 56.193 56.287 -0.017 0.000 0.974 339 K CB 0.495 32.995 32.500 -0.001 0.000 0.962 339 K HN 0.565 nan 8.250 nan 0.000 0.474 340 V N 5.111 125.020 119.914 -0.008 0.000 2.617 340 V HA 0.115 4.234 4.120 -0.001 0.000 0.298 340 V C -0.497 175.672 176.094 0.125 0.000 1.048 340 V CA -0.643 61.681 62.300 0.041 0.000 0.964 340 V CB 1.271 33.090 31.823 -0.007 0.000 1.004 340 V HN 0.855 nan 8.190 nan 0.000 0.466 341 H N 8.800 127.922 119.070 0.086 0.000 2.846 341 H HA 0.359 4.915 4.556 -0.001 0.000 0.278 341 H C -1.782 173.660 175.328 0.190 0.000 1.117 341 H CA -1.985 54.130 56.048 0.112 0.000 1.406 341 H CB 1.686 31.515 29.762 0.112 0.000 1.445 341 H HN 0.529 nan 8.280 nan 0.000 0.469 342 P HA -0.197 nan 4.420 nan 0.000 0.216 342 P C 0.993 178.603 177.300 0.515 0.000 1.154 342 P CA 1.893 65.180 63.100 0.311 0.000 0.865 342 P CB 0.286 32.022 31.700 0.059 0.000 0.789 343 A N -1.075 122.060 122.820 0.526 0.000 1.943 343 A HA 0.014 4.334 4.320 -0.001 0.000 0.213 343 A C 2.159 180.019 177.584 0.460 0.000 1.181 343 A CA 0.695 52.983 52.037 0.419 0.000 0.653 343 A CB -1.220 17.927 19.000 0.244 0.000 0.833 343 A HN 0.121 nan 8.150 nan 0.000 0.451 344 L N -0.637 120.741 121.223 0.259 0.000 2.341 344 L HA 0.121 4.460 4.340 -0.001 0.000 0.214 344 L C 0.710 177.807 176.870 0.379 0.000 1.115 344 L CA 1.266 56.153 54.840 0.079 0.000 0.820 344 L CB -0.814 40.998 42.059 -0.412 0.000 0.944 344 L HN 0.616 nan 8.230 nan 0.000 0.452 345 N N -0.630 118.366 118.700 0.493 0.000 2.783 345 N HA -0.168 4.571 4.740 -0.001 0.000 0.247 345 N C -0.805 174.922 175.510 0.362 0.000 1.089 345 N CA 0.909 54.241 53.050 0.469 0.000 0.690 345 N CB -1.222 37.642 38.487 0.628 0.000 0.991 345 N HN 0.215 nan 8.380 nan 0.000 0.552 346 V N -3.130 116.936 119.914 0.253 0.000 3.188 346 V HA 0.832 4.952 4.120 -0.001 0.000 0.305 346 V C 0.653 176.821 176.094 0.124 0.000 1.232 346 V CA -0.470 61.935 62.300 0.175 0.000 1.043 346 V CB 1.397 33.306 31.823 0.145 0.000 1.068 346 V HN 0.535 nan 8.190 nan 0.000 0.439 347 S N 0.659 116.396 115.700 0.062 0.000 2.566 347 S HA 0.097 4.566 4.470 -0.001 0.000 0.280 347 S C 1.395 176.047 174.600 0.086 0.000 1.343 347 S CA 0.550 58.778 58.200 0.047 0.000 1.036 347 S CB 0.813 64.018 63.200 0.008 0.000 0.866 347 S HN 1.943 nan 8.310 nan 0.000 0.526 348 T N -0.010 114.597 114.554 0.089 0.000 2.915 348 T HA -0.157 4.193 4.350 -0.001 0.000 0.269 348 T C 1.775 176.517 174.700 0.070 0.000 1.071 348 T CA 1.060 63.226 62.100 0.109 0.000 1.132 348 T CB -0.445 68.467 68.868 0.075 0.000 0.878 348 T HN 0.734 nan 8.240 nan 0.000 0.479 349 R N 1.116 121.640 120.500 0.039 0.000 2.083 349 R HA -0.135 4.204 4.340 -0.001 0.000 0.237 349 R C 2.345 178.652 176.300 0.012 0.000 1.137 349 R CA 2.072 58.183 56.100 0.019 0.000 0.951 349 R CB -0.931 29.374 30.300 0.008 0.000 0.851 349 R HN 0.435 nan 8.270 nan 0.000 0.434 350 T N 0.355 114.918 114.554 0.014 0.000 2.708 350 T HA -0.145 4.204 4.350 -0.001 0.000 0.266 350 T C 1.870 176.569 174.700 -0.002 0.000 1.037 350 T CA 1.757 63.856 62.100 -0.001 0.000 1.146 350 T CB -0.284 68.586 68.868 0.004 0.000 0.865 350 T HN 0.537 nan 8.240 nan 0.000 0.435 351 S N 1.494 117.220 115.700 0.043 0.000 2.419 351 S HA -0.077 4.393 4.470 -0.001 0.000 0.233 351 S C 1.817 176.441 174.600 0.041 0.000 1.016 351 S CA 0.979 59.215 58.200 0.061 0.000 0.974 351 S CB -0.349 62.965 63.200 0.190 0.000 0.786 351 S HN 0.564 nan 8.310 nan 0.000 0.492 352 E N 0.497 120.716 120.200 0.032 0.000 2.170 352 E HA 0.084 4.434 4.350 -0.001 0.000 0.191 352 E C 2.317 178.883 176.600 -0.058 0.000 0.981 352 E CA 0.099 56.501 56.400 0.002 0.000 0.830 352 E CB -0.043 29.668 29.700 0.017 0.000 0.775 352 E HN 0.204 nan 8.360 nan 0.000 0.470 353 R N 1.079 121.541 120.500 -0.064 0.000 2.096 353 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 353 R C 2.211 178.401 176.300 -0.183 0.000 1.127 353 R CA 0.871 56.914 56.100 -0.095 0.000 0.968 353 R CB -0.581 29.678 30.300 -0.068 0.000 0.861 353 R HN 0.223 nan 8.270 nan 0.000 0.440 354 L N 0.852 121.946 121.223 -0.216 0.000 2.141 354 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 354 L C 2.604 179.088 176.870 -0.643 0.000 1.094 354 L CA 1.707 56.292 54.840 -0.425 0.000 0.763 354 L CB -0.541 41.321 42.059 -0.328 0.000 0.908 354 L HN -0.072 nan 8.230 nan 0.000 0.437 355 R N -0.458 119.840 120.500 -0.337 0.000 2.092 355 R HA -0.115 4.225 4.340 -0.001 0.000 0.231 355 R C 1.945 178.117 176.300 -0.214 0.000 1.119 355 R CA 1.671 57.636 56.100 -0.225 0.000 0.970 355 R CB -1.112 29.152 30.300 -0.059 0.000 0.864 355 R HN 0.643 nan 8.270 nan 0.000 0.440 356 D N 0.536 120.813 120.400 -0.204 0.000 2.084 356 D HA -0.079 4.560 4.640 -0.001 0.000 0.194 356 D C 2.122 178.258 176.300 -0.273 0.000 0.990 356 D CA 1.646 55.542 54.000 -0.173 0.000 0.826 356 D CB -0.452 40.270 40.800 -0.129 0.000 0.971 356 D HN 0.298 nan 8.370 nan 0.000 0.453 357 L N 0.351 121.324 121.223 -0.417 0.000 2.043 357 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 357 L C 2.459 178.712 176.870 -1.027 0.000 1.075 357 L CA 1.488 55.908 54.840 -0.700 0.000 0.752 357 L CB -0.498 41.095 42.059 -0.777 0.000 0.891 357 L HN 0.252 nan 8.230 nan 0.000 0.432 358 H N -1.466 117.111 119.070 -0.822 0.000 2.353 358 H HA -0.210 4.346 4.556 -0.001 0.000 0.300 358 H C 2.545 177.713 175.328 -0.267 0.000 1.090 358 H CA 1.108 56.806 56.048 -0.584 0.000 1.327 358 H CB 0.049 29.614 29.762 -0.329 0.000 1.383 358 H HN 0.482 nan 8.280 nan 0.000 0.508 359 Q N 1.032 120.785 119.800 -0.079 0.000 2.050 359 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 359 Q C 2.474 178.470 176.000 -0.007 0.000 0.980 359 Q CA 1.899 57.688 55.803 -0.023 0.000 0.840 359 Q CB -1.081 27.639 28.738 -0.030 0.000 0.898 359 Q HN 0.637 nan 8.270 nan 0.000 0.424 360 S N -1.197 114.465 115.700 -0.064 0.000 2.419 360 S HA -0.140 4.329 4.470 -0.001 0.000 0.233 360 S C 1.771 176.474 174.600 0.172 0.000 1.016 360 S CA 1.244 59.455 58.200 0.018 0.000 0.974 360 S CB -0.516 62.676 63.200 -0.013 0.000 0.786 360 S HN 0.771 nan 8.310 nan 0.000 0.492 361 W N 2.175 123.499 121.300 0.041 0.000 2.467 361 W HA 0.280 4.939 4.660 -0.001 0.000 0.275 361 W C 2.793 179.321 176.519 0.014 0.000 1.239 361 W CA 0.516 57.877 57.345 0.027 0.000 1.266 361 W CB -1.091 28.386 29.460 0.030 0.000 1.112 361 W HN 0.553 nan 8.180 nan 0.000 0.576 362 K N 0.835 121.372 120.400 0.228 0.000 2.589 362 K HA 0.067 4.386 4.320 -0.001 0.000 0.192 362 K C 0.860 177.517 176.600 0.095 0.000 1.029 362 K CA 1.414 57.780 56.287 0.132 0.000 1.031 362 K CB -1.295 31.259 32.500 0.090 0.000 0.821 362 K HN 0.287 nan 8.250 nan 0.000 0.502 363 T N 0.000 114.617 114.554 0.105 0.000 3.816 363 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 363 T CA 0.000 62.144 62.100 0.073 0.000 1.349 363 T CB 0.000 68.906 68.868 0.063 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658