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 2bgm_1_A DATA FIRST_RESID 11 DATA SEQUENCE TNRLQDKVAI ITGGAGGIGE TTAKLFVRYG AKVVIADIAD DHGQKVCNNI DATA SEQUENCE GSPDVISFVH CDVTKDEDVR NLVDTTIAKH GKLDIMFGNV GVLSTTPYSI DATA SEQUENCE LEAGNEDFKR VMDINVYGAF LVAKHAARVM IPAKKGSIVF TASISSFTAG DATA SEQUENCE EGVSHVYTAT KHAVLGLTTS LCTELGEYGI RVNCVSPYIV ASPLLTDVFG DATA SEQUENCE VDSSRVEELA HQAANLKGTL LRAEDVADAV AYLAGDESKY VSGLNLVIDG DATA SEQUENCE GYTRTNPAFP TALKHGL 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.768 174.700 0.113 0.000 1.109 11 T CA 0.000 62.184 62.100 0.141 0.000 1.349 11 T CB 0.000 68.913 68.868 0.075 0.000 0.612 12 N N 0.861 119.587 118.700 0.043 0.000 2.827 12 N HA 0.346 5.062 4.740 -0.040 0.000 0.240 12 N C -0.113 175.361 175.510 -0.061 0.000 1.352 12 N CA -0.196 52.859 53.050 0.007 0.000 0.760 12 N CB 1.599 40.089 38.487 0.005 0.000 1.426 12 N HN 0.283 nan 8.380 nan 0.000 0.561 13 R N 0.065 120.488 120.500 -0.127 0.000 2.287 13 R HA 0.250 4.566 4.340 -0.040 0.000 0.197 13 R C 0.475 176.673 176.300 -0.171 0.000 0.900 13 R CA -0.001 55.965 56.100 -0.223 0.000 1.052 13 R CB 0.771 30.785 30.300 -0.477 0.000 1.117 13 R HN 0.063 nan 8.270 nan 0.000 0.568 14 L N 2.161 123.318 121.223 -0.110 0.000 3.062 14 L HA 0.194 4.510 4.340 -0.040 0.000 0.255 14 L C 0.206 177.040 176.870 -0.061 0.000 1.274 14 L CA 0.171 54.948 54.840 -0.104 0.000 1.047 14 L CB 0.087 42.078 42.059 -0.113 0.000 1.402 14 L HN 0.084 nan 8.230 nan 0.000 0.550 15 Q N 0.576 120.348 119.800 -0.046 0.000 2.274 15 Q HA 0.010 4.326 4.340 -0.040 0.000 0.280 15 Q C -0.101 175.875 176.000 -0.040 0.000 1.047 15 Q CA 1.137 56.922 55.803 -0.030 0.000 0.907 15 Q CB 0.760 29.483 28.738 -0.026 0.000 1.171 15 Q HN 0.434 nan 8.270 nan 0.000 0.381 16 D N 2.129 122.508 120.400 -0.036 0.000 1.938 16 D HA -0.122 4.494 4.640 -0.040 0.000 0.258 16 D C -0.902 175.368 176.300 -0.050 0.000 0.662 16 D CA 0.705 54.682 54.000 -0.037 0.000 1.381 16 D CB -0.648 40.128 40.800 -0.040 0.000 1.413 16 D HN 0.595 nan 8.370 nan 0.000 0.763 17 K N 1.048 121.411 120.400 -0.061 0.000 2.448 17 K HA 0.383 4.679 4.320 -0.040 0.000 0.278 17 K C -0.348 176.210 176.600 -0.071 0.000 1.009 17 K CA 0.194 56.440 56.287 -0.068 0.000 0.995 17 K CB 1.305 33.746 32.500 -0.099 0.000 0.917 17 K HN -0.057 nan 8.250 nan 0.000 0.481 18 V N 2.800 122.683 119.914 -0.053 0.000 2.378 18 V HA 0.506 4.602 4.120 -0.040 0.000 0.288 18 V C -0.408 175.704 176.094 0.030 0.000 1.016 18 V CA -0.769 61.503 62.300 -0.048 0.000 0.840 18 V CB 1.290 33.089 31.823 -0.039 0.000 0.994 18 V HN 0.890 nan 8.190 nan 0.000 0.431 19 A N 6.237 129.107 122.820 0.084 0.000 2.355 19 A HA 0.930 5.226 4.320 -0.040 0.000 0.324 19 A C -0.811 176.858 177.584 0.142 0.000 1.117 19 A CA -0.632 51.509 52.037 0.173 0.000 0.785 19 A CB 1.150 20.379 19.000 0.381 0.000 1.254 19 A HN 0.743 nan 8.150 nan 0.000 0.453 20 I N 2.735 123.383 120.570 0.131 0.000 2.406 20 I HA 0.297 4.443 4.170 -0.040 0.000 0.290 20 I C -0.873 175.300 176.117 0.093 0.000 0.999 20 I CA -0.533 60.818 61.300 0.085 0.000 1.124 20 I CB 1.690 39.719 38.000 0.048 0.000 1.289 20 I HN 0.403 nan 8.210 nan 0.000 0.441 21 I N 5.088 125.690 120.570 0.054 0.000 2.347 21 I HA 0.196 4.343 4.170 -0.040 0.000 0.283 21 I C 0.626 176.706 176.117 -0.062 0.000 1.058 21 I CA -0.180 61.129 61.300 0.014 0.000 1.202 21 I CB 0.418 38.426 38.000 0.014 0.000 1.386 21 I HN 0.490 nan 8.210 nan 0.000 0.475 22 T N 4.187 118.671 114.554 -0.117 0.000 2.932 22 T HA 0.262 4.588 4.350 -0.040 0.000 0.312 22 T C 1.275 175.878 174.700 -0.161 0.000 1.071 22 T CA 1.202 63.230 62.100 -0.120 0.000 1.128 22 T CB 0.715 69.523 68.868 -0.100 0.000 0.984 22 T HN 1.015 nan 8.240 nan 0.000 0.549 23 G N 2.169 110.912 108.800 -0.094 0.000 2.233 23 G HA2 -0.262 3.674 3.960 -0.040 0.000 0.270 23 G HA3 -0.262 3.674 3.960 -0.040 0.000 0.270 23 G C 1.048 175.921 174.900 -0.046 0.000 1.011 23 G CA 0.475 45.529 45.100 -0.075 0.000 0.762 23 G HN 1.115 nan 8.290 nan 0.000 0.511 24 G N -0.552 108.243 108.800 -0.009 0.000 2.848 24 G HA2 0.360 4.296 3.960 -0.040 0.000 0.208 24 G HA3 0.360 4.296 3.960 -0.040 0.000 0.208 24 G C 1.569 176.516 174.900 0.077 0.000 1.152 24 G CA 1.554 46.670 45.100 0.026 0.000 0.789 24 G HN 1.392 nan 8.290 nan 0.000 0.531 25 A N 0.273 123.160 122.820 0.112 0.000 2.072 25 A HA 0.496 4.792 4.320 -0.040 0.000 0.216 25 A C 1.725 179.421 177.584 0.188 0.000 1.156 25 A CA 0.846 52.980 52.037 0.161 0.000 0.701 25 A CB -0.244 18.869 19.000 0.188 0.000 0.816 25 A HN 0.468 nan 8.150 nan 0.000 0.458 26 G N -1.673 107.175 108.800 0.079 0.000 2.653 26 G HA2 0.382 4.318 3.960 -0.040 0.000 0.265 26 G HA3 0.382 4.318 3.960 -0.040 0.000 0.265 26 G C 1.147 176.074 174.900 0.046 0.000 1.237 26 G CA 0.021 45.140 45.100 0.030 0.000 0.946 26 G HN 0.424 nan 8.290 nan 0.000 0.522 27 G N -0.399 108.415 108.800 0.023 0.000 2.586 27 G HA2 -0.255 3.681 3.960 -0.040 0.000 0.218 27 G HA3 -0.255 3.681 3.960 -0.040 0.000 0.218 27 G C 1.671 176.598 174.900 0.045 0.000 1.216 27 G CA 1.205 46.322 45.100 0.030 0.000 0.786 27 G HN 0.496 nan 8.290 nan 0.000 0.583 28 I N 1.206 121.812 120.570 0.060 0.000 2.439 28 I HA 0.006 4.152 4.170 -0.040 0.000 0.251 28 I C 3.033 179.232 176.117 0.136 0.000 1.139 28 I CA 0.777 62.142 61.300 0.109 0.000 1.438 28 I CB -0.337 37.762 38.000 0.165 0.000 1.085 28 I HN 0.269 nan 8.210 nan 0.000 0.427 29 G N 0.526 109.380 108.800 0.090 0.000 2.402 29 G HA2 -0.273 3.663 3.960 -0.040 0.000 0.216 29 G HA3 -0.273 3.663 3.960 -0.040 0.000 0.216 29 G C 1.541 176.469 174.900 0.047 0.000 1.162 29 G CA 0.839 45.983 45.100 0.074 0.000 0.777 29 G HN 0.512 nan 8.290 nan 0.000 0.539 30 E N 0.000 120.224 120.200 0.040 0.000 2.107 30 E HA -0.097 4.229 4.350 -0.040 0.000 0.191 30 E C 2.296 178.894 176.600 -0.003 0.000 0.982 30 E CA 1.466 57.878 56.400 0.020 0.000 0.809 30 E CB -0.250 29.472 29.700 0.037 0.000 0.756 30 E HN 0.324 nan 8.360 nan 0.000 0.459 31 T N 0.246 114.802 114.554 0.005 0.000 2.812 31 T HA -0.097 4.229 4.350 -0.040 0.000 0.264 31 T C 1.862 176.534 174.700 -0.048 0.000 1.042 31 T CA 1.637 63.730 62.100 -0.011 0.000 1.140 31 T CB -0.430 68.442 68.868 0.007 0.000 0.870 31 T HN 0.227 nan 8.240 nan 0.000 0.445 32 T N 2.195 116.710 114.554 -0.065 0.000 2.652 32 T HA -0.076 4.251 4.350 -0.040 0.000 0.267 32 T C 2.406 176.907 174.700 -0.332 0.000 1.039 32 T CA 1.304 63.273 62.100 -0.217 0.000 1.153 32 T CB -0.609 68.123 68.868 -0.227 0.000 0.863 32 T HN 0.425 nan 8.240 nan 0.000 0.428 33 A N 1.436 124.128 122.820 -0.215 0.000 1.933 33 A HA -0.132 4.164 4.320 -0.040 0.000 0.218 33 A C 2.226 179.785 177.584 -0.040 0.000 1.175 33 A CA 1.950 53.905 52.037 -0.137 0.000 0.628 33 A CB -0.560 18.412 19.000 -0.046 0.000 0.814 33 A HN 0.481 nan 8.150 nan 0.000 0.444 34 K N -0.878 119.496 120.400 -0.044 0.000 2.032 34 K HA -0.150 4.146 4.320 -0.040 0.000 0.209 34 K C 1.886 178.451 176.600 -0.059 0.000 1.048 34 K CA 1.693 57.959 56.287 -0.035 0.000 0.927 34 K CB -0.257 32.221 32.500 -0.037 0.000 0.712 34 K HN 0.368 nan 8.250 nan 0.000 0.441 35 L N 0.327 121.499 121.223 -0.085 0.000 2.131 35 L HA -0.024 4.292 4.340 -0.040 0.000 0.206 35 L C 1.865 178.674 176.870 -0.101 0.000 1.087 35 L CA 1.314 56.037 54.840 -0.195 0.000 0.767 35 L CB -0.354 41.609 42.059 -0.159 0.000 0.917 35 L HN 0.078 nan 8.230 nan 0.000 0.441 36 F N -1.053 118.805 119.950 -0.152 0.000 2.146 36 F HA -0.126 4.378 4.527 -0.038 0.000 0.298 36 F C 2.485 178.268 175.800 -0.027 0.000 1.096 36 F CA 1.103 59.075 58.000 -0.046 0.000 1.275 36 F CB -1.340 37.662 39.000 0.003 0.000 1.008 36 F HN -0.122 nan 8.300 nan 0.000 0.480 37 V N 0.277 120.276 119.914 0.142 0.000 2.255 37 V HA -0.314 3.782 4.120 -0.040 0.000 0.247 37 V C 2.575 178.696 176.094 0.045 0.000 1.051 37 V CA 2.192 64.537 62.300 0.075 0.000 1.018 37 V CB -0.696 31.154 31.823 0.045 0.000 0.641 37 V HN 0.211 nan 8.190 nan 0.000 0.445 38 R N -1.047 119.440 120.500 -0.021 0.000 2.170 38 R HA -0.201 4.115 4.340 -0.040 0.000 0.242 38 R C 1.750 178.115 176.300 0.108 0.000 1.145 38 R CA 1.721 57.806 56.100 -0.025 0.000 0.984 38 R CB -0.149 30.065 30.300 -0.144 0.000 0.869 38 R HN 0.543 nan 8.270 nan 0.000 0.455 39 Y N -0.850 119.473 120.300 0.039 0.000 2.468 39 Y HA 0.318 4.846 4.550 -0.037 0.000 0.268 39 Y C 1.349 177.237 175.900 -0.021 0.000 1.177 39 Y CA -0.048 58.051 58.100 -0.001 0.000 1.265 39 Y CB 0.654 39.096 38.460 -0.030 0.000 1.103 39 Y HN 0.339 nan 8.280 nan 0.000 0.522 40 G N -0.563 108.318 108.800 0.134 0.000 2.144 40 G HA2 -0.062 3.875 3.960 -0.040 0.000 0.218 40 G HA3 -0.062 3.875 3.960 -0.040 0.000 0.218 40 G C 0.309 175.226 174.900 0.029 0.000 0.988 40 G CA -0.059 45.079 45.100 0.063 0.000 0.659 40 G HN 0.591 nan 8.290 nan 0.000 0.522 41 A N -0.210 122.635 122.820 0.041 0.000 2.281 41 A HA 0.825 5.121 4.320 -0.040 0.000 0.329 41 A C 0.113 177.693 177.584 -0.006 0.000 1.122 41 A CA -0.539 51.503 52.037 0.008 0.000 0.850 41 A CB 0.918 19.934 19.000 0.027 0.000 1.207 41 A HN 0.182 nan 8.150 nan 0.000 0.495 42 K N 0.824 121.168 120.400 -0.092 0.000 2.213 42 K HA 0.553 4.849 4.320 -0.040 0.000 0.270 42 K C -1.243 175.300 176.600 -0.095 0.000 1.002 42 K CA -0.399 55.769 56.287 -0.198 0.000 0.868 42 K CB 1.558 33.659 32.500 -0.665 0.000 1.093 42 K HN 0.313 nan 8.250 nan 0.000 0.454 43 V N 2.665 122.593 119.914 0.024 0.000 2.555 43 V HA 0.350 4.446 4.120 -0.040 0.000 0.302 43 V C -0.507 175.661 176.094 0.123 0.000 1.038 43 V CA -0.968 61.391 62.300 0.097 0.000 0.887 43 V CB 2.253 34.143 31.823 0.112 0.000 0.991 43 V HN 0.429 nan 8.190 nan 0.000 0.434 44 V N 6.341 126.323 119.914 0.114 0.000 2.326 44 V HA 0.437 4.533 4.120 -0.040 0.000 0.281 44 V C 0.004 176.132 176.094 0.058 0.000 1.015 44 V CA -0.389 61.965 62.300 0.090 0.000 0.823 44 V CB 1.417 33.281 31.823 0.069 0.000 1.009 44 V HN 0.678 nan 8.190 nan 0.000 0.436 45 I N 4.359 124.977 120.570 0.080 0.000 2.556 45 I HA 0.474 4.620 4.170 -0.040 0.000 0.284 45 I C 0.665 176.810 176.117 0.046 0.000 1.114 45 I CA 0.578 61.939 61.300 0.101 0.000 1.418 45 I CB 1.085 39.196 38.000 0.185 0.000 1.394 45 I HN 0.708 nan 8.210 nan 0.000 0.552 46 A N 6.381 129.200 122.820 -0.002 0.000 2.371 46 A HA 0.741 5.037 4.320 -0.040 0.000 0.311 46 A C -0.911 176.661 177.584 -0.020 0.000 1.068 46 A CA -0.395 51.568 52.037 -0.123 0.000 0.744 46 A CB 1.412 20.331 19.000 -0.135 0.000 1.239 46 A HN 0.711 nan 8.150 nan 0.000 0.435 47 D N 0.774 121.167 120.400 -0.011 0.000 2.742 47 D HA 0.199 4.815 4.640 -0.040 0.000 0.262 47 D C 0.421 176.740 176.300 0.032 0.000 1.240 47 D CA -0.165 53.896 54.000 0.101 0.000 0.752 47 D CB 1.316 42.298 40.800 0.304 0.000 1.290 47 D HN 0.467 nan 8.370 nan 0.000 0.420 48 I N -1.225 119.338 120.570 -0.013 0.000 3.427 48 I HA 0.345 4.491 4.170 -0.040 0.000 0.288 48 I C 1.045 177.314 176.117 0.254 0.000 1.249 48 I CA 0.094 61.411 61.300 0.029 0.000 1.421 48 I CB 0.199 38.212 38.000 0.022 0.000 1.086 48 I HN 0.197 nan 8.210 nan 0.000 0.448 49 A N 3.009 125.932 122.820 0.172 0.000 3.004 49 A HA 0.184 4.480 4.320 -0.040 0.000 0.286 49 A C 0.966 178.560 177.584 0.017 0.000 1.632 49 A CA -0.085 52.012 52.037 0.101 0.000 1.339 49 A CB -0.870 18.158 19.000 0.047 0.000 1.136 49 A HN 0.581 nan 8.150 nan 0.000 0.577 50 D N 1.671 122.120 120.400 0.081 0.000 2.984 50 D HA -0.327 4.289 4.640 -0.040 0.000 0.266 50 D C 0.610 176.698 176.300 -0.353 0.000 1.083 50 D CA 2.554 56.528 54.000 -0.044 0.000 0.985 50 D CB -0.378 40.462 40.800 0.068 0.000 1.137 50 D HN 0.479 nan 8.370 nan 0.000 0.495 51 D N -1.660 118.638 120.400 -0.170 0.000 2.194 51 D HA -0.068 4.548 4.640 -0.040 0.000 0.204 51 D C 2.087 178.281 176.300 -0.177 0.000 0.964 51 D CA 0.915 54.821 54.000 -0.157 0.000 0.846 51 D CB -0.461 40.301 40.800 -0.064 0.000 0.962 51 D HN 0.459 nan 8.370 nan 0.000 0.490 52 H N 0.590 119.537 119.070 -0.204 0.000 2.363 52 H HA 0.036 4.575 4.556 -0.028 0.000 0.301 52 H C 2.158 177.342 175.328 -0.239 0.000 1.074 52 H CA 1.893 57.841 56.048 -0.166 0.000 1.354 52 H CB -0.278 29.420 29.762 -0.107 0.000 1.397 52 H HN 0.113 nan 8.280 nan 0.000 0.516 53 G N -0.181 108.408 108.800 -0.352 0.000 2.440 53 G HA2 -0.316 3.621 3.960 -0.040 0.000 0.218 53 G HA3 -0.316 3.621 3.960 -0.040 0.000 0.218 53 G C 1.580 176.104 174.900 -0.627 0.000 1.154 53 G CA 0.893 45.646 45.100 -0.579 0.000 0.767 53 G HN 0.442 nan 8.290 nan 0.000 0.552 54 Q N -0.212 119.161 119.800 -0.711 0.000 2.079 54 Q HA -0.062 4.254 4.340 -0.040 0.000 0.200 54 Q C 2.632 178.510 176.000 -0.203 0.000 0.974 54 Q CA 1.181 56.783 55.803 -0.334 0.000 0.840 54 Q CB 0.005 28.590 28.738 -0.254 0.000 0.898 54 Q HN 0.184 nan 8.270 nan 0.000 0.430 55 K N -0.056 120.200 120.400 -0.240 0.000 2.148 55 K HA -0.064 4.232 4.320 -0.040 0.000 0.204 55 K C 2.011 178.482 176.600 -0.214 0.000 1.050 55 K CA 0.673 56.834 56.287 -0.210 0.000 0.942 55 K CB -0.605 31.745 32.500 -0.250 0.000 0.724 55 K HN 0.084 nan 8.250 nan 0.000 0.446 56 V N 0.903 120.657 119.914 -0.268 0.000 2.307 56 V HA -0.290 3.806 4.120 -0.040 0.000 0.245 56 V C 2.466 178.511 176.094 -0.081 0.000 1.045 56 V CA 1.650 63.843 62.300 -0.179 0.000 1.024 56 V CB -0.413 31.313 31.823 -0.161 0.000 0.651 56 V HN 0.261 nan 8.190 nan 0.000 0.449 57 C N 1.181 120.451 119.300 -0.050 0.000 2.462 57 C HA -0.134 4.302 4.460 -0.040 0.000 0.278 57 C C 2.489 177.480 174.990 0.001 0.000 1.253 57 C CA 1.252 60.277 59.018 0.011 0.000 1.713 57 C CB -1.626 26.157 27.740 0.071 0.000 2.049 57 C HN 0.836 nan 8.230 nan 0.000 0.477 58 N N 0.981 119.670 118.700 -0.018 0.000 2.571 58 N HA -0.112 4.604 4.740 -0.040 0.000 0.189 58 N C 1.083 176.579 175.510 -0.024 0.000 1.154 58 N CA 0.747 53.789 53.050 -0.014 0.000 0.907 58 N CB -0.407 38.067 38.487 -0.021 0.000 0.977 58 N HN 0.551 nan 8.380 nan 0.000 0.449 59 N N 1.153 119.832 118.700 -0.036 0.000 2.197 59 N HA 0.143 4.859 4.740 -0.040 0.000 0.184 59 N C 1.725 177.223 175.510 -0.020 0.000 1.030 59 N CA 0.647 53.675 53.050 -0.037 0.000 0.851 59 N CB 0.082 38.536 38.487 -0.055 0.000 1.003 59 N HN 0.134 nan 8.380 nan 0.000 0.430 60 I N -0.763 119.799 120.570 -0.014 0.000 2.202 60 I HA 0.052 4.198 4.170 -0.040 0.000 0.242 60 I C 1.252 177.373 176.117 0.007 0.000 1.091 60 I CA 0.859 62.157 61.300 -0.003 0.000 1.368 60 I CB -0.210 37.791 38.000 0.001 0.000 1.058 60 I HN 0.207 nan 8.210 nan 0.000 0.410 61 G N -1.282 107.527 108.800 0.014 0.000 2.489 61 G HA2 0.332 4.268 3.960 -0.040 0.000 0.305 61 G HA3 0.332 4.268 3.960 -0.040 0.000 0.305 61 G C -1.369 173.547 174.900 0.026 0.000 1.311 61 G CA -0.419 44.693 45.100 0.021 0.000 0.813 61 G HN -0.096 nan 8.290 nan 0.000 0.480 62 S N 0.432 116.151 115.700 0.031 0.000 2.617 62 S HA 0.440 4.886 4.470 -0.040 0.000 0.269 62 S C -1.358 173.271 174.600 0.049 0.000 1.292 62 S CA -0.877 57.343 58.200 0.034 0.000 1.010 62 S CB 1.746 64.965 63.200 0.031 0.000 0.944 62 S HN 0.313 nan 8.310 nan 0.000 0.536 63 P HA -0.200 nan 4.420 nan 0.000 0.219 63 P C 0.526 177.870 177.300 0.074 0.000 1.147 63 P CA 1.282 64.416 63.100 0.058 0.000 0.821 63 P CB 0.059 31.783 31.700 0.041 0.000 0.771 64 D N -1.514 118.930 120.400 0.074 0.000 2.183 64 D HA -0.069 4.547 4.640 -0.040 0.000 0.203 64 D C 1.734 178.120 176.300 0.144 0.000 0.969 64 D CA 1.443 55.501 54.000 0.097 0.000 0.842 64 D CB 0.181 41.021 40.800 0.067 0.000 0.957 64 D HN 0.226 nan 8.370 nan 0.000 0.484 65 V N -0.880 119.098 119.914 0.108 0.000 2.908 65 V HA 0.195 4.291 4.120 -0.040 0.000 0.240 65 V C 0.787 176.946 176.094 0.108 0.000 1.117 65 V CA 0.071 62.426 62.300 0.091 0.000 1.133 65 V CB -0.004 31.851 31.823 0.053 0.000 0.857 65 V HN -0.117 nan 8.190 nan 0.000 0.478 66 I N 1.297 121.929 120.570 0.104 0.000 2.608 66 I HA 0.799 4.945 4.170 -0.040 0.000 0.295 66 I C -0.302 175.883 176.117 0.114 0.000 1.049 66 I CA -0.491 60.874 61.300 0.109 0.000 1.063 66 I CB 2.052 40.101 38.000 0.082 0.000 1.248 66 I HN 0.257 nan 8.210 nan 0.000 0.424 67 S N 3.412 119.188 115.700 0.127 0.000 2.618 67 S HA 0.782 5.228 4.470 -0.040 0.000 0.277 67 S C -1.188 173.504 174.600 0.152 0.000 1.138 67 S CA -0.735 57.538 58.200 0.121 0.000 0.844 67 S CB 1.934 65.180 63.200 0.077 0.000 1.127 67 S HN 0.537 nan 8.310 nan 0.000 0.474 68 F N 1.609 121.574 119.950 0.025 0.000 2.469 68 F HA 0.773 5.293 4.527 -0.012 0.000 0.332 68 F C -1.169 174.647 175.800 0.027 0.000 1.103 68 F CA -0.792 57.222 58.000 0.023 0.000 0.979 68 F CB 1.493 40.506 39.000 0.021 0.000 1.137 68 F HN 0.539 nan 8.300 nan 0.000 0.463 69 V N 5.353 124.709 119.914 -0.931 0.000 2.604 69 V HA 0.224 4.320 4.120 -0.040 0.000 0.305 69 V C -0.809 174.677 176.094 -1.015 0.000 1.043 69 V CA -0.879 60.980 62.300 -0.735 0.000 0.888 69 V CB 1.483 33.096 31.823 -0.350 0.000 0.995 69 V HN 0.821 nan 8.190 nan 0.000 0.429 70 H N 3.160 121.843 119.070 -0.646 0.000 2.722 70 H HA 0.543 5.073 4.556 -0.043 0.000 0.328 70 H C -0.495 174.711 175.328 -0.204 0.000 1.067 70 H CA 0.253 56.109 56.048 -0.320 0.000 1.447 70 H CB 0.839 30.576 29.762 -0.042 0.000 1.469 70 H HN 0.796 nan 8.280 nan 0.000 0.544 71 C N 6.077 125.068 119.300 -0.516 0.000 2.832 71 C HA 0.212 4.648 4.460 -0.040 0.000 0.383 71 C C -1.429 173.347 174.990 -0.357 0.000 1.046 71 C CA -0.851 57.972 59.018 -0.325 0.000 1.242 71 C CB 0.667 28.278 27.740 -0.215 0.000 1.693 71 C HN 0.942 nan 8.230 nan 0.000 0.497 72 D N 3.678 123.939 120.400 -0.232 0.000 2.454 72 D HA 0.201 4.817 4.640 -0.040 0.000 0.225 72 D C 1.235 177.495 176.300 -0.066 0.000 1.081 72 D CA -0.092 53.830 54.000 -0.130 0.000 0.864 72 D CB 1.700 42.477 40.800 -0.039 0.000 1.040 72 D HN 0.695 nan 8.370 nan 0.000 0.517 73 V N 2.312 122.191 119.914 -0.058 0.000 3.383 73 V HA -0.090 4.006 4.120 -0.040 0.000 0.272 73 V C 1.511 177.620 176.094 0.026 0.000 1.181 73 V CA 1.788 64.078 62.300 -0.017 0.000 1.171 73 V CB -1.316 30.498 31.823 -0.015 0.000 0.800 73 V HN 0.588 nan 8.190 nan 0.000 0.515 74 T N -3.045 111.518 114.554 0.015 0.000 3.107 74 T HA 0.256 4.583 4.350 -0.040 0.000 0.249 74 T C 0.549 175.286 174.700 0.062 0.000 1.096 74 T CA -0.062 62.062 62.100 0.041 0.000 1.012 74 T CB -0.272 68.589 68.868 -0.013 0.000 0.977 74 T HN 0.556 nan 8.240 nan 0.000 0.527 75 K N 2.005 122.430 120.400 0.041 0.000 2.367 75 K HA 0.231 4.527 4.320 -0.040 0.000 0.263 75 K C 0.533 177.150 176.600 0.029 0.000 1.000 75 K CA -0.471 55.841 56.287 0.041 0.000 0.891 75 K CB 1.467 33.984 32.500 0.028 0.000 1.117 75 K HN 0.004 nan 8.250 nan 0.000 0.443 76 D N 3.529 123.966 120.400 0.062 0.000 2.178 76 D HA -0.204 4.412 4.640 -0.040 0.000 0.201 76 D C 1.116 177.401 176.300 -0.024 0.000 0.980 76 D CA 1.381 55.421 54.000 0.066 0.000 0.842 76 D CB 0.688 41.572 40.800 0.140 0.000 0.948 76 D HN 0.697 nan 8.370 nan 0.000 0.472 77 E N 0.605 120.799 120.200 -0.011 0.000 2.106 77 E HA -0.194 4.132 4.350 -0.040 0.000 0.192 77 E C 1.325 177.879 176.600 -0.077 0.000 0.984 77 E CA 1.027 57.406 56.400 -0.036 0.000 0.806 77 E CB -0.486 29.211 29.700 -0.005 0.000 0.750 77 E HN 0.248 nan 8.360 nan 0.000 0.458 78 D N 1.170 121.533 120.400 -0.061 0.000 2.149 78 D HA -0.068 4.549 4.640 -0.040 0.000 0.201 78 D C 2.220 178.439 176.300 -0.136 0.000 0.972 78 D CA 1.051 55.006 54.000 -0.075 0.000 0.835 78 D CB -0.076 40.697 40.800 -0.044 0.000 0.966 78 D HN 0.110 nan 8.370 nan 0.000 0.476 79 V N 0.730 120.540 119.914 -0.173 0.000 2.453 79 V HA -0.169 3.927 4.120 -0.040 0.000 0.247 79 V C 2.386 178.186 176.094 -0.490 0.000 1.048 79 V CA 1.188 63.342 62.300 -0.244 0.000 1.049 79 V CB -0.419 31.320 31.823 -0.140 0.000 0.672 79 V HN 0.039 nan 8.190 nan 0.000 0.457 80 R N 1.839 121.936 120.500 -0.672 0.000 2.080 80 R HA -0.202 4.114 4.340 -0.040 0.000 0.236 80 R C 2.100 178.240 176.300 -0.266 0.000 1.137 80 R CA 2.465 58.193 56.100 -0.621 0.000 0.943 80 R CB -0.967 29.148 30.300 -0.307 0.000 0.846 80 R HN 0.564 nan 8.270 nan 0.000 0.431 81 N N -0.311 118.280 118.700 -0.182 0.000 2.104 81 N HA -0.172 4.544 4.740 -0.040 0.000 0.190 81 N C 1.582 177.026 175.510 -0.110 0.000 1.024 81 N CA 1.506 54.488 53.050 -0.114 0.000 0.853 81 N CB -0.292 38.143 38.487 -0.086 0.000 1.008 81 N HN 0.303 nan 8.380 nan 0.000 0.424 82 L N 0.039 121.185 121.223 -0.129 0.000 2.012 82 L HA -0.075 4.241 4.340 -0.040 0.000 0.210 82 L C 1.961 178.784 176.870 -0.079 0.000 1.073 82 L CA 1.549 56.322 54.840 -0.112 0.000 0.748 82 L CB -0.840 41.147 42.059 -0.120 0.000 0.891 82 L HN 0.083 nan 8.230 nan 0.000 0.431 83 V N 0.028 119.894 119.914 -0.079 0.000 2.307 83 V HA -0.252 3.844 4.120 -0.040 0.000 0.245 83 V C 2.293 178.373 176.094 -0.024 0.000 1.045 83 V CA 1.973 64.253 62.300 -0.033 0.000 1.024 83 V CB -0.864 30.954 31.823 -0.008 0.000 0.651 83 V HN 0.430 nan 8.190 nan 0.000 0.449 84 D N -0.183 120.193 120.400 -0.040 0.000 2.144 84 D HA -0.122 4.494 4.640 -0.040 0.000 0.199 84 D C 2.279 178.558 176.300 -0.035 0.000 0.984 84 D CA 1.629 55.611 54.000 -0.029 0.000 0.834 84 D CB -0.381 40.399 40.800 -0.034 0.000 0.955 84 D HN 0.366 nan 8.370 nan 0.000 0.465 85 T N -0.208 114.317 114.554 -0.049 0.000 2.821 85 T HA -0.084 4.242 4.350 -0.040 0.000 0.267 85 T C 1.921 176.588 174.700 -0.055 0.000 1.046 85 T CA 1.452 63.518 62.100 -0.057 0.000 1.139 85 T CB -0.311 68.516 68.868 -0.069 0.000 0.871 85 T HN 0.165 nan 8.240 nan 0.000 0.454 86 T N 2.440 116.979 114.554 -0.024 0.000 2.777 86 T HA 0.018 4.344 4.350 -0.040 0.000 0.266 86 T C 1.927 176.645 174.700 0.030 0.000 1.040 86 T CA 0.605 62.719 62.100 0.024 0.000 1.141 86 T CB -0.195 68.715 68.868 0.069 0.000 0.868 86 T HN 0.212 nan 8.240 nan 0.000 0.444 87 I N 1.976 122.556 120.570 0.016 0.000 2.226 87 I HA -0.100 4.046 4.170 -0.040 0.000 0.245 87 I C 2.931 179.046 176.117 -0.003 0.000 1.100 87 I CA 1.115 62.425 61.300 0.017 0.000 1.374 87 I CB -1.660 36.345 38.000 0.009 0.000 1.057 87 I HN 0.191 nan 8.210 nan 0.000 0.413 88 A N 0.378 123.182 122.820 -0.027 0.000 2.019 88 A HA -0.222 4.074 4.320 -0.040 0.000 0.219 88 A C 2.459 179.999 177.584 -0.073 0.000 1.164 88 A CA 1.682 53.695 52.037 -0.040 0.000 0.644 88 A CB -0.382 18.591 19.000 -0.044 0.000 0.805 88 A HN 0.405 nan 8.150 nan 0.000 0.449 89 K N -1.235 119.083 120.400 -0.138 0.000 2.017 89 K HA -0.007 4.289 4.320 -0.040 0.000 0.207 89 K C -0.018 176.429 176.600 -0.254 0.000 1.035 89 K CA 0.506 56.615 56.287 -0.296 0.000 0.947 89 K CB -0.094 32.094 32.500 -0.520 0.000 0.749 89 K HN 0.552 nan 8.250 nan 0.000 0.443 90 H N -1.037 118.036 119.070 0.006 0.000 2.458 90 H HA 0.154 4.685 4.556 -0.042 0.000 0.330 90 H C 0.435 175.766 175.328 0.005 0.000 1.111 90 H CA -0.204 55.849 56.048 0.009 0.000 1.245 90 H CB 1.708 31.479 29.762 0.015 0.000 1.456 90 H HN 0.486 nan 8.280 nan 0.000 0.488 91 G N 2.125 110.989 108.800 0.106 0.000 3.094 91 G HA2 0.038 3.974 3.960 -0.040 0.000 0.208 91 G HA3 0.038 3.974 3.960 -0.040 0.000 0.208 91 G C 0.285 175.212 174.900 0.045 0.000 1.189 91 G CA -0.005 45.128 45.100 0.055 0.000 0.856 91 G HN 0.647 nan 8.290 nan 0.000 0.510 92 K N -1.723 118.712 120.400 0.058 0.000 2.672 92 K HA 0.564 4.860 4.320 -0.040 0.000 0.295 92 K C -1.997 174.626 176.600 0.039 0.000 1.042 92 K CA -1.094 55.215 56.287 0.036 0.000 0.869 92 K CB 0.885 33.398 32.500 0.023 0.000 1.541 92 K HN -0.088 nan 8.250 nan 0.000 0.396 93 L N 2.103 123.339 121.223 0.022 0.000 2.457 93 L HA 0.282 4.598 4.340 -0.040 0.000 0.266 93 L C -0.540 176.333 176.870 0.005 0.000 0.979 93 L CA -0.457 54.395 54.840 0.021 0.000 0.857 93 L CB 1.680 43.750 42.059 0.018 0.000 1.213 93 L HN 0.801 nan 8.230 nan 0.000 0.418 94 D N 3.880 124.282 120.400 0.003 0.000 2.259 94 D HA 0.210 4.826 4.640 -0.040 0.000 0.216 94 D C 0.389 176.683 176.300 -0.010 0.000 0.961 94 D CA 0.994 54.986 54.000 -0.014 0.000 0.878 94 D CB 1.317 42.099 40.800 -0.031 0.000 1.009 94 D HN 0.317 nan 8.370 nan 0.000 0.490 95 I N 0.920 121.503 120.570 0.021 0.000 2.466 95 I HA 0.279 4.425 4.170 -0.040 0.000 0.289 95 I C -0.948 175.223 176.117 0.090 0.000 1.026 95 I CA -0.780 60.553 61.300 0.056 0.000 1.078 95 I CB 2.301 40.362 38.000 0.102 0.000 1.249 95 I HN -0.203 nan 8.210 nan 0.000 0.429 96 M N 7.793 127.430 119.600 0.061 0.000 2.190 96 M HA 0.471 4.927 4.480 -0.040 0.000 0.312 96 M C -1.957 174.411 176.300 0.113 0.000 0.990 96 M CA -0.517 54.821 55.300 0.062 0.000 0.927 96 M CB 1.368 33.956 32.600 -0.020 0.000 1.571 96 M HN 0.386 nan 8.290 nan 0.000 0.427 97 F N 4.637 124.582 119.950 -0.008 0.000 2.325 97 F HA 0.753 5.255 4.527 -0.041 0.000 0.369 97 F C 0.173 175.980 175.800 0.011 0.000 1.095 97 F CA -1.498 56.498 58.000 -0.008 0.000 1.082 97 F CB 0.843 39.844 39.000 0.002 0.000 1.289 97 F HN 0.694 nan 8.300 nan 0.000 0.462 98 G N 4.153 112.935 108.800 -0.030 0.000 2.639 98 G HA2 0.079 4.015 3.960 -0.040 0.000 0.312 98 G HA3 0.079 4.015 3.960 -0.040 0.000 0.312 98 G C 0.186 175.009 174.900 -0.129 0.000 0.911 98 G CA -0.452 44.649 45.100 0.001 0.000 1.410 98 G HN 0.725 nan 8.290 nan 0.000 0.469 99 N N 1.859 120.274 118.700 -0.474 0.000 2.275 99 N HA 0.041 4.757 4.740 -0.040 0.000 0.236 99 N C 0.144 175.520 175.510 -0.223 0.000 1.154 99 N CA -0.353 52.374 53.050 -0.537 0.000 0.866 99 N CB 0.807 38.566 38.487 -1.214 0.000 1.093 99 N HN 0.276 nan 8.380 nan 0.000 0.515 100 V N -0.146 119.696 119.914 -0.121 0.000 2.546 100 V HA 0.858 4.954 4.120 -0.040 0.000 0.284 100 V C 0.207 176.283 176.094 -0.030 0.000 1.050 100 V CA 0.065 62.327 62.300 -0.065 0.000 0.981 100 V CB 0.704 32.497 31.823 -0.050 0.000 0.990 100 V HN 0.251 nan 8.190 nan 0.000 0.474 101 G N 5.187 113.983 108.800 -0.006 0.000 2.759 101 G HA2 0.624 4.560 3.960 -0.040 0.000 0.297 101 G HA3 0.624 4.560 3.960 -0.040 0.000 0.297 101 G C -1.292 173.642 174.900 0.056 0.000 1.434 101 G CA 0.041 45.164 45.100 0.037 0.000 0.980 101 G HN 1.529 nan 8.290 nan 0.000 0.531 102 V N -0.218 119.741 119.914 0.075 0.000 2.960 102 V HA 0.817 4.914 4.120 -0.040 0.000 0.315 102 V C 0.102 176.259 176.094 0.106 0.000 1.087 102 V CA -1.192 61.140 62.300 0.052 0.000 0.982 102 V CB 1.556 33.382 31.823 0.005 0.000 1.039 102 V HN 0.733 nan 8.190 nan 0.000 0.437 103 L N 1.598 122.816 121.223 -0.008 0.000 2.448 103 L HA 0.556 4.872 4.340 -0.040 0.000 0.258 103 L C 0.886 177.741 176.870 -0.024 0.000 1.104 103 L CA -0.240 54.550 54.840 -0.083 0.000 0.800 103 L CB 1.545 43.487 42.059 -0.195 0.000 1.241 103 L HN 0.925 nan 8.230 nan 0.000 0.472 104 S N -0.952 114.731 115.700 -0.029 0.000 2.586 104 S HA 0.228 4.675 4.470 -0.040 0.000 0.274 104 S C 0.540 175.129 174.600 -0.018 0.000 1.281 104 S CA -0.242 57.956 58.200 -0.003 0.000 1.035 104 S CB 0.897 64.111 63.200 0.024 0.000 0.962 104 S HN 0.718 nan 8.310 nan 0.000 0.512 105 T N 0.022 114.575 114.554 -0.002 0.000 3.129 105 T HA 0.278 4.604 4.350 -0.040 0.000 0.267 105 T C 0.463 175.170 174.700 0.011 0.000 1.018 105 T CA -0.025 62.074 62.100 -0.003 0.000 0.903 105 T CB -0.481 68.384 68.868 -0.005 0.000 1.067 105 T HN 0.675 nan 8.240 nan 0.000 0.549 106 T N -0.082 114.487 114.554 0.024 0.000 2.950 106 T HA 0.711 5.037 4.350 -0.040 0.000 0.288 106 T C -3.067 171.657 174.700 0.041 0.000 1.035 106 T CA -2.075 60.046 62.100 0.034 0.000 1.028 106 T CB 1.121 70.017 68.868 0.048 0.000 1.109 106 T HN -0.131 nan 8.240 nan 0.000 0.514 107 P HA 0.119 nan 4.420 nan 0.000 0.270 107 P C 0.154 177.508 177.300 0.089 0.000 1.223 107 P CA -0.497 62.642 63.100 0.064 0.000 0.785 107 P CB 0.239 31.973 31.700 0.056 0.000 0.923 108 Y N 1.575 121.851 120.300 -0.040 0.000 2.114 108 Y HA -0.176 4.350 4.550 -0.040 0.000 0.282 108 Y C 1.336 177.209 175.900 -0.045 0.000 1.165 108 Y CA 1.658 59.703 58.100 -0.093 0.000 1.148 108 Y CB -0.564 37.832 38.460 -0.106 0.000 0.972 108 Y HN 0.269 nan 8.280 nan 0.000 0.504 109 S N 0.380 115.996 115.700 -0.140 0.000 2.537 109 S HA -0.020 4.426 4.470 -0.040 0.000 0.286 109 S C 1.344 175.910 174.600 -0.057 0.000 1.299 109 S CA -0.009 58.090 58.200 -0.169 0.000 1.067 109 S CB 0.108 63.290 63.200 -0.030 0.000 0.864 109 S HN 0.470 nan 8.310 nan 0.000 0.494 110 I N 5.860 126.425 120.570 -0.007 0.000 2.300 110 I HA -0.144 4.002 4.170 -0.040 0.000 0.252 110 I C 1.583 177.692 176.117 -0.013 0.000 1.119 110 I CA 1.583 62.893 61.300 0.016 0.000 1.384 110 I CB -0.465 37.455 38.000 -0.133 0.000 1.062 110 I HN 0.731 nan 8.210 nan 0.000 0.426 111 L N 0.124 121.334 121.223 -0.022 0.000 2.141 111 L HA -0.089 4.227 4.340 -0.040 0.000 0.209 111 L C 2.070 178.938 176.870 -0.002 0.000 1.094 111 L CA 1.585 56.415 54.840 -0.017 0.000 0.763 111 L CB -0.678 41.372 42.059 -0.014 0.000 0.908 111 L HN 0.247 nan 8.230 nan 0.000 0.437 112 E N -0.973 119.231 120.200 0.008 0.000 2.498 112 E HA 0.314 4.641 4.350 -0.040 0.000 0.203 112 E C 0.496 177.115 176.600 0.031 0.000 1.013 112 E CA 0.145 56.555 56.400 0.018 0.000 0.927 112 E CB 0.172 29.885 29.700 0.021 0.000 1.012 112 E HN 0.239 nan 8.360 nan 0.000 0.482 113 A N 1.364 124.209 122.820 0.042 0.000 2.454 113 A HA 0.487 4.783 4.320 -0.040 0.000 0.260 113 A C 0.848 178.478 177.584 0.076 0.000 1.106 113 A CA 0.308 52.392 52.037 0.077 0.000 0.780 113 A CB 0.218 19.294 19.000 0.127 0.000 1.044 113 A HN 0.089 nan 8.150 nan 0.000 0.498 114 G N 1.719 110.570 108.800 0.085 0.000 2.442 114 G HA2 0.294 4.230 3.960 -0.040 0.000 0.249 114 G HA3 0.294 4.230 3.960 -0.040 0.000 0.249 114 G C 0.463 175.427 174.900 0.106 0.000 1.263 114 G CA -0.443 44.702 45.100 0.075 0.000 0.846 114 G HN 0.732 nan 8.290 nan 0.000 0.555 115 N N 0.633 119.373 118.700 0.067 0.000 2.250 115 N HA -0.083 4.634 4.740 -0.040 0.000 0.181 115 N C 1.903 177.478 175.510 0.109 0.000 1.017 115 N CA 0.919 54.008 53.050 0.066 0.000 0.866 115 N CB -0.044 38.450 38.487 0.012 0.000 0.985 115 N HN 0.692 nan 8.380 nan 0.000 0.429 116 E N 1.215 121.462 120.200 0.078 0.000 2.046 116 E HA -0.139 4.187 4.350 -0.040 0.000 0.190 116 E C 1.342 177.987 176.600 0.074 0.000 0.982 116 E CA 1.077 57.517 56.400 0.067 0.000 0.800 116 E CB -0.384 29.340 29.700 0.040 0.000 0.756 116 E HN 0.267 nan 8.360 nan 0.000 0.449 117 D N -1.090 119.356 120.400 0.077 0.000 2.123 117 D HA -0.209 4.407 4.640 -0.040 0.000 0.196 117 D C 1.742 178.089 176.300 0.080 0.000 0.992 117 D CA 1.219 55.258 54.000 0.064 0.000 0.833 117 D CB -0.333 40.507 40.800 0.066 0.000 0.954 117 D HN 0.263 nan 8.370 nan 0.000 0.455 118 F N 1.219 121.175 119.950 0.009 0.000 2.069 118 F HA -0.134 4.370 4.527 -0.039 0.000 0.298 118 F C 2.155 177.954 175.800 -0.002 0.000 1.113 118 F CA 1.607 59.615 58.000 0.014 0.000 1.214 118 F CB -0.123 38.889 39.000 0.018 0.000 0.978 118 F HN -0.126 nan 8.300 nan 0.000 0.474 119 K N -0.401 120.137 120.400 0.230 0.000 2.044 119 K HA -0.219 4.077 4.320 -0.040 0.000 0.210 119 K C 2.110 178.672 176.600 -0.063 0.000 1.049 119 K CA 1.579 57.929 56.287 0.104 0.000 0.927 119 K CB -0.242 32.316 32.500 0.097 0.000 0.713 119 K HN 0.167 nan 8.250 nan 0.000 0.443 120 R N 0.536 121.002 120.500 -0.057 0.000 2.075 120 R HA -0.010 4.306 4.340 -0.040 0.000 0.226 120 R C 2.393 178.606 176.300 -0.145 0.000 1.114 120 R CA 0.758 56.796 56.100 -0.103 0.000 0.972 120 R CB -0.974 29.294 30.300 -0.053 0.000 0.869 120 R HN 0.066 nan 8.270 nan 0.000 0.437 121 V N 1.264 121.097 119.914 -0.135 0.000 2.427 121 V HA -0.210 3.886 4.120 -0.040 0.000 0.248 121 V C 2.330 178.295 176.094 -0.216 0.000 1.051 121 V CA 1.475 63.687 62.300 -0.147 0.000 1.048 121 V CB -0.456 31.290 31.823 -0.130 0.000 0.666 121 V HN 0.114 nan 8.190 nan 0.000 0.456 122 M N 0.196 119.625 119.600 -0.285 0.000 2.159 122 M HA -0.165 4.291 4.480 -0.040 0.000 0.263 122 M C 1.631 177.702 176.300 -0.381 0.000 1.063 122 M CA 1.764 56.911 55.300 -0.255 0.000 1.110 122 M CB -0.729 31.776 32.600 -0.158 0.000 1.374 122 M HN 0.364 nan 8.290 nan 0.000 0.411 123 D N -0.831 119.217 120.400 -0.587 0.000 2.084 123 D HA -0.089 4.527 4.640 -0.040 0.000 0.196 123 D C 1.843 177.885 176.300 -0.429 0.000 0.985 123 D CA 1.354 54.803 54.000 -0.919 0.000 0.826 123 D CB 0.064 40.484 40.800 -0.634 0.000 0.978 123 D HN 0.319 nan 8.370 nan 0.000 0.456 124 I N 0.556 120.983 120.570 -0.238 0.000 2.163 124 I HA -0.210 3.936 4.170 -0.040 0.000 0.240 124 I C 1.822 177.888 176.117 -0.085 0.000 1.081 124 I CA 0.856 62.083 61.300 -0.122 0.000 1.353 124 I CB -0.148 37.800 38.000 -0.086 0.000 1.054 124 I HN 0.027 nan 8.210 nan 0.000 0.407 125 N N -0.242 118.398 118.700 -0.101 0.000 2.270 125 N HA -0.066 4.650 4.740 -0.040 0.000 0.181 125 N C 1.603 177.073 175.510 -0.066 0.000 1.016 125 N CA 1.128 54.127 53.050 -0.084 0.000 0.870 125 N CB 0.008 38.423 38.487 -0.119 0.000 0.979 125 N HN 0.201 nan 8.380 nan 0.000 0.431 126 V N -0.732 119.177 119.914 -0.008 0.000 2.743 126 V HA 0.042 4.138 4.120 -0.040 0.000 0.237 126 V C 1.636 177.870 176.094 0.234 0.000 1.113 126 V CA 0.359 62.701 62.300 0.070 0.000 1.141 126 V CB -0.718 31.174 31.823 0.115 0.000 0.873 126 V HN 0.171 nan 8.190 nan 0.000 0.486 127 Y N 1.615 121.928 120.300 0.023 0.000 2.181 127 Y HA -0.095 4.431 4.550 -0.039 0.000 0.288 127 Y C 2.687 178.691 175.900 0.174 0.000 1.146 127 Y CA 0.668 58.839 58.100 0.118 0.000 1.164 127 Y CB -0.761 37.749 38.460 0.083 0.000 0.982 127 Y HN 0.360 nan 8.280 nan 0.000 0.515 128 G N 0.487 109.421 108.800 0.223 0.000 2.469 128 G HA2 -0.306 3.630 3.960 -0.040 0.000 0.220 128 G HA3 -0.306 3.630 3.960 -0.040 0.000 0.220 128 G C 1.815 176.804 174.900 0.149 0.000 1.136 128 G CA 1.127 46.306 45.100 0.133 0.000 0.759 128 G HN 0.475 nan 8.290 nan 0.000 0.562 129 A N 0.169 123.073 122.820 0.140 0.000 1.929 129 A HA 0.195 4.491 4.320 -0.040 0.000 0.216 129 A C 2.126 179.869 177.584 0.264 0.000 1.176 129 A CA 1.403 53.538 52.037 0.162 0.000 0.628 129 A CB -0.464 18.422 19.000 -0.190 0.000 0.816 129 A HN 0.419 nan 8.150 nan 0.000 0.444 130 F N 0.862 120.869 119.950 0.095 0.000 2.095 130 F HA -0.156 4.347 4.527 -0.040 0.000 0.298 130 F C 1.827 177.704 175.800 0.128 0.000 1.104 130 F CA 1.724 59.787 58.000 0.105 0.000 1.232 130 F CB -0.348 38.683 39.000 0.051 0.000 0.987 130 F HN 0.137 nan 8.300 nan 0.000 0.475 131 L N -0.651 120.578 121.223 0.010 0.000 2.046 131 L HA -0.216 4.100 4.340 -0.040 0.000 0.208 131 L C 2.453 179.334 176.870 0.017 0.000 1.077 131 L CA 1.016 55.823 54.840 -0.055 0.000 0.747 131 L CB -0.856 41.286 42.059 0.140 0.000 0.896 131 L HN 0.052 nan 8.230 nan 0.000 0.432 132 V N 0.134 120.093 119.914 0.075 0.000 2.287 132 V HA -0.323 3.773 4.120 -0.040 0.000 0.248 132 V C 2.727 178.844 176.094 0.038 0.000 1.053 132 V CA 1.986 64.337 62.300 0.084 0.000 1.027 132 V CB -0.752 31.149 31.823 0.130 0.000 0.646 132 V HN 0.502 nan 8.190 nan 0.000 0.447 133 A N -0.466 122.384 122.820 0.050 0.000 1.930 133 A HA -0.248 4.048 4.320 -0.040 0.000 0.217 133 A C 2.316 179.823 177.584 -0.129 0.000 1.175 133 A CA 2.048 54.079 52.037 -0.010 0.000 0.627 133 A CB -0.479 18.622 19.000 0.167 0.000 0.815 133 A HN 0.562 nan 8.150 nan 0.000 0.443 134 K N -1.172 119.057 120.400 -0.285 0.000 2.057 134 K HA -0.233 4.063 4.320 -0.040 0.000 0.207 134 K C 1.774 178.130 176.600 -0.407 0.000 1.049 134 K CA 2.002 58.027 56.287 -0.437 0.000 0.931 134 K CB -0.268 31.812 32.500 -0.701 0.000 0.714 134 K HN 0.665 nan 8.250 nan 0.000 0.440 135 H N -0.983 118.003 119.070 -0.140 0.000 2.465 135 H HA 0.187 4.720 4.556 -0.039 0.000 0.289 135 H C 1.820 177.101 175.328 -0.078 0.000 1.022 135 H CA 0.918 56.909 56.048 -0.095 0.000 1.340 135 H CB 0.221 29.938 29.762 -0.075 0.000 1.437 135 H HN 0.348 nan 8.280 nan 0.000 0.539 136 A N 0.994 123.826 122.820 0.020 0.000 1.902 136 A HA -0.132 4.164 4.320 -0.040 0.000 0.217 136 A C 2.425 179.976 177.584 -0.055 0.000 1.181 136 A CA 1.570 53.597 52.037 -0.016 0.000 0.623 136 A CB -1.008 17.973 19.000 -0.033 0.000 0.818 136 A HN 0.456 nan 8.150 nan 0.000 0.443 137 A N -0.595 122.169 122.820 -0.092 0.000 2.015 137 A HA -0.111 4.185 4.320 -0.040 0.000 0.219 137 A C 2.159 179.660 177.584 -0.138 0.000 1.163 137 A CA 1.585 53.551 52.037 -0.120 0.000 0.646 137 A CB -0.459 18.460 19.000 -0.135 0.000 0.806 137 A HN 0.564 nan 8.150 nan 0.000 0.448 138 R N -0.099 120.326 120.500 -0.125 0.000 2.073 138 R HA -0.128 4.188 4.340 -0.040 0.000 0.234 138 R C 1.807 178.065 176.300 -0.070 0.000 1.134 138 R CA 2.119 58.156 56.100 -0.105 0.000 0.952 138 R CB -0.254 29.999 30.300 -0.078 0.000 0.850 138 R HN 0.532 nan 8.270 nan 0.000 0.433 139 V N -3.056 116.832 119.914 -0.043 0.000 3.650 139 V HA 0.168 4.264 4.120 -0.040 0.000 0.271 139 V C 1.654 177.728 176.094 -0.033 0.000 1.281 139 V CA 0.500 62.783 62.300 -0.028 0.000 1.120 139 V CB 0.158 31.977 31.823 -0.005 0.000 0.856 139 V HN 0.194 nan 8.190 nan 0.000 0.443 140 M N -0.144 119.426 119.600 -0.048 0.000 2.357 140 M HA 0.233 4.689 4.480 -0.040 0.000 0.266 140 M C 2.057 178.321 176.300 -0.059 0.000 1.095 140 M CA 1.550 56.824 55.300 -0.044 0.000 1.156 140 M CB -0.114 32.460 32.600 -0.043 0.000 1.365 140 M HN 0.253 nan 8.290 nan 0.000 0.447 141 I N 1.069 121.566 120.570 -0.122 0.000 2.127 141 I HA -0.226 3.921 4.170 -0.040 0.000 0.241 141 I C -0.579 175.484 176.117 -0.089 0.000 1.075 141 I CA 1.590 62.776 61.300 -0.189 0.000 1.334 141 I CB -1.523 36.208 38.000 -0.449 0.000 1.040 141 I HN 0.159 nan 8.210 nan 0.000 0.405 142 P HA -0.152 nan 4.420 nan 0.000 0.222 142 P C 1.045 178.343 177.300 -0.004 0.000 1.147 142 P CA 1.669 64.753 63.100 -0.026 0.000 0.790 142 P CB -0.030 31.653 31.700 -0.028 0.000 0.780 143 A N -0.209 122.607 122.820 -0.007 0.000 2.208 143 A HA 0.026 4.322 4.320 -0.040 0.000 0.209 143 A C 0.979 178.572 177.584 0.015 0.000 1.161 143 A CA 0.265 52.304 52.037 0.003 0.000 0.782 143 A CB -0.660 18.338 19.000 -0.003 0.000 0.816 143 A HN -0.038 nan 8.150 nan 0.000 0.477 144 K N -0.382 120.036 120.400 0.029 0.000 2.948 144 K HA -0.209 4.087 4.320 -0.040 0.000 0.253 144 K C -0.172 176.451 176.600 0.039 0.000 0.970 144 K CA 1.806 58.130 56.287 0.062 0.000 0.716 144 K CB -1.981 30.562 32.500 0.073 0.000 1.249 144 K HN 0.936 nan 8.250 nan 0.000 0.483 145 K N -1.344 119.066 120.400 0.017 0.000 2.508 145 K HA 0.761 5.057 4.320 -0.040 0.000 0.260 145 K C -0.102 176.492 176.600 -0.010 0.000 0.949 145 K CA -0.417 55.870 56.287 0.001 0.000 0.834 145 K CB 2.775 35.271 32.500 -0.006 0.000 1.365 145 K HN 0.118 nan 8.250 nan 0.000 0.437 146 G N -0.043 108.743 108.800 -0.023 0.000 2.368 146 G HA2 0.278 4.214 3.960 -0.040 0.000 0.303 146 G HA3 0.278 4.214 3.960 -0.040 0.000 0.303 146 G C -1.896 172.975 174.900 -0.048 0.000 1.590 146 G CA -0.668 44.413 45.100 -0.032 0.000 0.938 146 G HN 0.512 nan 8.290 nan 0.000 0.675 147 S N 0.122 115.790 115.700 -0.054 0.000 2.647 147 S HA 0.731 5.177 4.470 -0.040 0.000 0.300 147 S C -0.360 174.198 174.600 -0.070 0.000 1.129 147 S CA -0.658 57.501 58.200 -0.068 0.000 1.029 147 S CB 0.532 63.686 63.200 -0.077 0.000 1.007 147 S HN 0.594 nan 8.310 nan 0.000 0.484 148 I N 4.688 125.188 120.570 -0.115 0.000 2.378 148 I HA 0.526 4.672 4.170 -0.040 0.000 0.291 148 I C -0.818 175.157 176.117 -0.237 0.000 0.992 148 I CA -0.834 60.338 61.300 -0.214 0.000 1.154 148 I CB 1.898 39.698 38.000 -0.332 0.000 1.315 148 I HN 0.272 nan 8.210 nan 0.000 0.448 149 V N 6.896 126.709 119.914 -0.168 0.000 2.588 149 V HA 0.455 4.551 4.120 -0.040 0.000 0.304 149 V C -0.612 175.546 176.094 0.105 0.000 1.042 149 V CA -0.592 61.709 62.300 0.002 0.000 0.877 149 V CB 1.985 33.865 31.823 0.096 0.000 0.996 149 V HN 0.424 nan 8.190 nan 0.000 0.425 150 F N 1.386 121.482 119.950 0.242 0.000 2.450 150 F HA 0.488 4.990 4.527 -0.041 0.000 0.332 150 F C 0.790 176.736 175.800 0.244 0.000 1.093 150 F CA -0.704 57.413 58.000 0.194 0.000 1.003 150 F CB 2.176 41.246 39.000 0.118 0.000 1.151 150 F HN 0.340 nan 8.300 nan 0.000 0.474 151 T N 3.062 117.856 114.554 0.399 0.000 2.728 151 T HA 0.502 4.828 4.350 -0.040 0.000 0.296 151 T C 0.392 175.204 174.700 0.187 0.000 0.940 151 T CA -0.433 61.857 62.100 0.316 0.000 1.013 151 T CB 1.237 70.259 68.868 0.257 0.000 0.912 151 T HN 0.710 nan 8.240 nan 0.000 0.484 152 A N 3.401 126.321 122.820 0.167 0.000 3.748 152 A HA 0.910 5.206 4.320 -0.040 0.000 0.180 152 A C 0.689 178.316 177.584 0.072 0.000 1.758 152 A CA -0.252 51.830 52.037 0.076 0.000 1.736 152 A CB 0.128 19.182 19.000 0.090 0.000 1.559 152 A HN 0.785 nan 8.150 nan 0.000 0.575 153 S N -2.956 112.787 115.700 0.071 0.000 2.643 153 S HA 0.291 4.737 4.470 -0.040 0.000 0.266 153 S C 0.444 175.066 174.600 0.036 0.000 1.130 153 S CA 0.075 58.327 58.200 0.085 0.000 0.817 153 S CB -0.169 63.087 63.200 0.093 0.000 1.107 153 S HN 1.185 nan 8.310 nan 0.000 0.471 154 I N 0.443 121.009 120.570 -0.006 0.000 3.001 154 I HA 0.170 4.316 4.170 -0.040 0.000 0.268 154 I C 1.397 177.180 176.117 -0.556 0.000 1.267 154 I CA 1.043 62.163 61.300 -0.299 0.000 1.472 154 I CB -0.402 37.561 38.000 -0.062 0.000 1.089 154 I HN 0.316 nan 8.210 nan 0.000 0.468 155 S N 1.279 116.870 115.700 -0.181 0.000 2.607 155 S HA -0.033 4.413 4.470 -0.040 0.000 0.224 155 S C 1.973 176.511 174.600 -0.103 0.000 0.969 155 S CA 0.997 59.152 58.200 -0.076 0.000 0.927 155 S CB -0.354 62.920 63.200 0.124 0.000 0.772 155 S HN 0.781 nan 8.310 nan 0.000 0.533 156 S N 0.865 116.420 115.700 -0.241 0.000 2.561 156 S HA 0.044 4.490 4.470 -0.040 0.000 0.225 156 S C 0.919 175.141 174.600 -0.630 0.000 0.977 156 S CA 0.053 58.070 58.200 -0.306 0.000 0.926 156 S CB -0.486 62.699 63.200 -0.025 0.000 0.769 156 S HN 0.717 nan 8.310 nan 0.000 0.533 157 F N -0.262 119.466 119.950 -0.370 0.000 3.087 157 F HA 0.411 4.914 4.527 -0.040 0.000 0.371 157 F C 0.144 175.985 175.800 0.068 0.000 1.144 157 F CA -0.342 57.529 58.000 -0.214 0.000 1.030 157 F CB -0.108 38.836 39.000 -0.094 0.000 1.366 157 F HN 0.195 nan 8.300 nan 0.000 0.522 158 T N -0.518 113.892 114.554 -0.241 0.000 2.831 158 T HA 0.912 5.238 4.350 -0.040 0.000 0.287 158 T C -0.439 174.311 174.700 0.084 0.000 1.070 158 T CA -0.356 61.736 62.100 -0.013 0.000 1.010 158 T CB 1.730 70.558 68.868 -0.066 0.000 1.264 158 T HN 0.487 nan 8.240 nan 0.000 0.532 159 A N -0.790 122.096 122.820 0.110 0.000 2.344 159 A HA 1.025 5.321 4.320 -0.040 0.000 0.307 159 A C 0.086 177.737 177.584 0.112 0.000 1.151 159 A CA -0.591 51.529 52.037 0.138 0.000 0.842 159 A CB 1.274 20.372 19.000 0.163 0.000 1.350 159 A HN 1.675 nan 8.150 nan 0.000 0.459 160 G N -0.328 108.531 108.800 0.097 0.000 2.759 160 G HA2 0.528 4.464 3.960 -0.040 0.000 0.297 160 G HA3 0.528 4.464 3.960 -0.040 0.000 0.297 160 G C -1.642 173.197 174.900 -0.102 0.000 1.434 160 G CA -0.639 44.478 45.100 0.029 0.000 0.980 160 G HN 0.609 nan 8.290 nan 0.000 0.531 161 E N 0.384 120.483 120.200 -0.167 0.000 2.166 161 E HA 0.478 4.804 4.350 -0.040 0.000 0.279 161 E C 1.098 177.329 176.600 -0.616 0.000 1.095 161 E CA 1.121 57.250 56.400 -0.452 0.000 0.888 161 E CB 1.159 30.740 29.700 -0.199 0.000 1.041 161 E HN 1.343 nan 8.360 nan 0.000 0.414 162 G N 1.881 109.935 108.800 -1.244 0.000 2.211 162 G HA2 -0.239 3.697 3.960 -0.040 0.000 0.201 162 G HA3 -0.239 3.697 3.960 -0.040 0.000 0.201 162 G C 0.038 174.671 174.900 -0.446 0.000 0.997 162 G CA -0.112 44.536 45.100 -0.752 0.000 0.652 162 G HN 0.773 nan 8.290 nan 0.000 0.500 163 V N 0.905 120.628 119.914 -0.318 0.000 2.394 163 V HA 0.843 4.939 4.120 -0.040 0.000 0.282 163 V C 0.627 176.768 176.094 0.078 0.000 1.031 163 V CA 0.035 62.281 62.300 -0.090 0.000 0.881 163 V CB 1.163 32.986 31.823 -0.001 0.000 0.982 163 V HN 1.511 nan 8.190 nan 0.000 0.451 164 S N 4.260 120.020 115.700 0.099 0.000 2.573 164 S HA 0.132 4.578 4.470 -0.040 0.000 0.277 164 S C 0.962 175.625 174.600 0.105 0.000 1.346 164 S CA 0.104 58.371 58.200 0.112 0.000 1.034 164 S CB 0.232 63.487 63.200 0.093 0.000 0.879 164 S HN 0.865 nan 8.310 nan 0.000 0.528 165 H N 1.343 120.527 119.070 0.190 0.000 2.456 165 H HA -0.050 4.483 4.556 -0.040 0.000 0.296 165 H C 2.061 177.477 175.328 0.148 0.000 1.079 165 H CA 1.432 57.569 56.048 0.150 0.000 1.322 165 H CB -0.508 29.314 29.762 0.100 0.000 1.388 165 H HN 0.522 nan 8.280 nan 0.000 0.538 166 V N 0.432 120.457 119.914 0.185 0.000 2.488 166 V HA -0.210 3.886 4.120 -0.040 0.000 0.246 166 V C 2.160 178.194 176.094 -0.100 0.000 1.046 166 V CA 1.144 63.343 62.300 -0.169 0.000 1.053 166 V CB -0.531 31.020 31.823 -0.453 0.000 0.679 166 V HN 0.273 nan 8.190 nan 0.000 0.458 167 Y N 1.370 121.627 120.300 -0.070 0.000 2.181 167 Y HA -0.194 4.332 4.550 -0.041 0.000 0.288 167 Y C 2.552 178.455 175.900 0.005 0.000 1.146 167 Y CA 2.514 60.586 58.100 -0.046 0.000 1.164 167 Y CB -0.578 37.864 38.460 -0.030 0.000 0.982 167 Y HN 0.322 nan 8.280 nan 0.000 0.515 168 T N 0.481 115.096 114.554 0.101 0.000 2.622 168 T HA -0.252 4.074 4.350 -0.040 0.000 0.266 168 T C 2.142 176.847 174.700 0.010 0.000 1.047 168 T CA 1.740 63.895 62.100 0.091 0.000 1.159 168 T CB -0.950 68.000 68.868 0.137 0.000 0.863 168 T HN 0.472 nan 8.240 nan 0.000 0.422 169 A N 0.813 123.602 122.820 -0.052 0.000 1.917 169 A HA -0.176 4.120 4.320 -0.040 0.000 0.219 169 A C 2.547 180.089 177.584 -0.069 0.000 1.182 169 A CA 2.364 54.357 52.037 -0.074 0.000 0.633 169 A CB -1.345 17.661 19.000 0.010 0.000 0.819 169 A HN 0.470 nan 8.150 nan 0.000 0.448 170 T N -1.063 113.403 114.554 -0.147 0.000 2.821 170 T HA -0.060 4.266 4.350 -0.040 0.000 0.267 170 T C 1.894 176.489 174.700 -0.175 0.000 1.046 170 T CA 1.456 63.451 62.100 -0.175 0.000 1.139 170 T CB -0.156 68.564 68.868 -0.247 0.000 0.871 170 T HN 0.302 nan 8.240 nan 0.000 0.454 171 K N 0.169 120.433 120.400 -0.228 0.000 2.296 171 K HA 0.050 4.346 4.320 -0.040 0.000 0.200 171 K C 1.860 178.450 176.600 -0.017 0.000 1.048 171 K CA 0.796 56.969 56.287 -0.191 0.000 0.966 171 K CB -0.350 31.960 32.500 -0.317 0.000 0.754 171 K HN 0.483 nan 8.250 nan 0.000 0.466 172 H N 0.362 119.386 119.070 -0.078 0.000 2.423 172 H HA 0.043 4.575 4.556 -0.040 0.000 0.297 172 H C 1.770 177.086 175.328 -0.020 0.000 1.075 172 H CA 1.401 57.442 56.048 -0.011 0.000 1.342 172 H CB 0.018 29.789 29.762 0.015 0.000 1.395 172 H HN 0.207 nan 8.280 nan 0.000 0.530 173 A N 0.099 122.964 122.820 0.076 0.000 2.016 173 A HA -0.017 4.279 4.320 -0.040 0.000 0.217 173 A C 2.430 179.979 177.584 -0.058 0.000 1.162 173 A CA 0.877 52.921 52.037 0.011 0.000 0.662 173 A CB -0.449 18.546 19.000 -0.008 0.000 0.812 173 A HN 0.236 nan 8.150 nan 0.000 0.450 174 V N -0.121 119.725 119.914 -0.113 0.000 2.358 174 V HA -0.213 3.883 4.120 -0.040 0.000 0.246 174 V C 2.467 178.470 176.094 -0.150 0.000 1.047 174 V CA 1.893 64.051 62.300 -0.237 0.000 1.035 174 V CB -0.685 30.999 31.823 -0.231 0.000 0.658 174 V HN 0.609 nan 8.190 nan 0.000 0.452 175 L N 1.405 122.607 121.223 -0.035 0.000 2.093 175 L HA 0.017 4.333 4.340 -0.040 0.000 0.208 175 L C 2.322 179.214 176.870 0.037 0.000 1.085 175 L CA 2.359 57.216 54.840 0.029 0.000 0.755 175 L CB -1.322 40.757 42.059 0.033 0.000 0.904 175 L HN 0.252 nan 8.230 nan 0.000 0.435 176 G N -0.074 108.742 108.800 0.026 0.000 2.476 176 G HA2 -0.274 3.662 3.960 -0.040 0.000 0.218 176 G HA3 -0.274 3.662 3.960 -0.040 0.000 0.218 176 G C 1.562 176.486 174.900 0.039 0.000 1.164 176 G CA 1.310 46.432 45.100 0.036 0.000 0.768 176 G HN 0.469 nan 8.290 nan 0.000 0.560 177 L N 0.257 121.485 121.223 0.009 0.000 2.141 177 L HA -0.047 4.269 4.340 -0.040 0.000 0.209 177 L C 3.143 180.117 176.870 0.173 0.000 1.094 177 L CA 1.348 56.225 54.840 0.061 0.000 0.763 177 L CB -0.850 41.188 42.059 -0.034 0.000 0.908 177 L HN 0.148 nan 8.230 nan 0.000 0.437 178 T N -0.910 113.752 114.554 0.180 0.000 2.674 178 T HA -0.189 4.137 4.350 -0.040 0.000 0.265 178 T C 1.936 176.741 174.700 0.176 0.000 1.039 178 T CA 2.101 64.381 62.100 0.301 0.000 1.150 178 T CB -0.289 68.746 68.868 0.278 0.000 0.864 178 T HN 0.329 nan 8.240 nan 0.000 0.427 179 T N 1.145 115.768 114.554 0.116 0.000 2.833 179 T HA -0.064 4.262 4.350 -0.040 0.000 0.269 179 T C 2.320 177.065 174.700 0.076 0.000 1.054 179 T CA 1.290 63.438 62.100 0.080 0.000 1.135 179 T CB -0.292 68.612 68.868 0.060 0.000 0.869 179 T HN 0.269 nan 8.240 nan 0.000 0.466 180 S N 0.241 115.994 115.700 0.090 0.000 2.388 180 S HA 0.065 4.511 4.470 -0.040 0.000 0.223 180 S C 1.831 176.490 174.600 0.098 0.000 1.034 180 S CA 0.248 58.498 58.200 0.084 0.000 0.963 180 S CB -0.239 63.010 63.200 0.082 0.000 0.827 180 S HN 0.152 nan 8.310 nan 0.000 0.481 181 L N 1.527 122.829 121.223 0.133 0.000 2.141 181 L HA -0.013 4.303 4.340 -0.040 0.000 0.209 181 L C 2.724 179.651 176.870 0.095 0.000 1.094 181 L CA 1.234 56.153 54.840 0.132 0.000 0.763 181 L CB -1.633 40.538 42.059 0.186 0.000 0.908 181 L HN 0.564 nan 8.230 nan 0.000 0.437 182 C N -0.779 118.571 119.300 0.083 0.000 2.432 182 C HA -0.190 4.246 4.460 -0.040 0.000 0.277 182 C C 2.782 177.789 174.990 0.029 0.000 1.249 182 C CA 1.604 60.648 59.018 0.043 0.000 1.725 182 C CB -0.845 26.919 27.740 0.040 0.000 2.028 182 C HN 0.556 nan 8.230 nan 0.000 0.477 183 T N -0.071 114.506 114.554 0.037 0.000 2.904 183 T HA -0.128 4.198 4.350 -0.040 0.000 0.267 183 T C 1.795 176.515 174.700 0.034 0.000 1.059 183 T CA 1.679 63.794 62.100 0.025 0.000 1.137 183 T CB -0.358 68.527 68.868 0.029 0.000 0.879 183 T HN 0.759 nan 8.240 nan 0.000 0.467 184 E N 0.700 120.940 120.200 0.065 0.000 2.051 184 E HA 0.011 4.337 4.350 -0.040 0.000 0.189 184 E C 1.895 178.581 176.600 0.143 0.000 0.979 184 E CA 0.646 57.105 56.400 0.099 0.000 0.803 184 E CB -0.024 29.751 29.700 0.126 0.000 0.761 184 E HN 0.408 nan 8.360 nan 0.000 0.451 185 L N -0.044 121.266 121.223 0.146 0.000 2.446 185 L HA 0.147 4.464 4.340 -0.040 0.000 0.219 185 L C 2.406 179.351 176.870 0.125 0.000 1.116 185 L CA 0.442 55.414 54.840 0.221 0.000 0.844 185 L CB -0.092 42.047 42.059 0.134 0.000 0.970 185 L HN 0.234 nan 8.230 nan 0.000 0.457 186 G N 0.138 108.948 108.800 0.017 0.000 2.479 186 G HA2 -0.244 3.692 3.960 -0.040 0.000 0.220 186 G HA3 -0.244 3.692 3.960 -0.040 0.000 0.220 186 G C 1.334 176.185 174.900 -0.083 0.000 1.115 186 G CA 0.490 45.561 45.100 -0.049 0.000 0.757 186 G HN 0.298 nan 8.290 nan 0.000 0.560 187 E N -0.320 119.790 120.200 -0.149 0.000 2.274 187 E HA 0.003 4.329 4.350 -0.040 0.000 0.194 187 E C 1.083 177.421 176.600 -0.437 0.000 0.996 187 E CA 0.490 56.703 56.400 -0.312 0.000 0.840 187 E CB -0.215 29.234 29.700 -0.418 0.000 0.772 187 E HN 0.707 nan 8.360 nan 0.000 0.491 188 Y N -0.731 119.557 120.300 -0.021 0.000 2.495 188 Y HA 0.295 4.822 4.550 -0.040 0.000 0.293 188 Y C 1.388 177.273 175.900 -0.026 0.000 1.186 188 Y CA 0.072 58.160 58.100 -0.020 0.000 1.266 188 Y CB 0.271 38.719 38.460 -0.020 0.000 1.101 188 Y HN 0.039 nan 8.280 nan 0.000 0.517 189 G N 1.173 110.000 108.800 0.044 0.000 2.198 189 G HA2 -0.316 3.620 3.960 -0.040 0.000 0.260 189 G HA3 -0.316 3.620 3.960 -0.040 0.000 0.260 189 G C -0.292 174.613 174.900 0.009 0.000 1.025 189 G CA 0.066 45.173 45.100 0.012 0.000 0.769 189 G HN 0.380 nan 8.290 nan 0.000 0.507 190 I N 0.000 120.585 120.570 0.024 0.000 2.362 190 I HA 0.531 4.677 4.170 -0.040 0.000 0.289 190 I C 0.349 176.450 176.117 -0.027 0.000 0.994 190 I CA -1.118 60.184 61.300 0.004 0.000 1.158 190 I CB 1.480 39.499 38.000 0.032 0.000 1.315 190 I HN -0.042 nan 8.210 nan 0.000 0.451 191 R N 4.809 125.275 120.500 -0.056 0.000 2.357 191 R HA 0.646 4.962 4.340 -0.040 0.000 0.296 191 R C -1.078 175.185 176.300 -0.061 0.000 1.052 191 R CA -0.553 55.502 56.100 -0.075 0.000 0.988 191 R CB 1.000 31.239 30.300 -0.101 0.000 1.025 191 R HN 0.335 nan 8.270 nan 0.000 0.469 192 V N 3.869 123.759 119.914 -0.040 0.000 2.483 192 V HA 0.512 4.608 4.120 -0.040 0.000 0.297 192 V C -0.416 175.688 176.094 0.017 0.000 1.027 192 V CA -0.866 61.417 62.300 -0.028 0.000 0.855 192 V CB 1.617 33.456 31.823 0.027 0.000 0.995 192 V HN 0.742 nan 8.190 nan 0.000 0.424 193 N N 2.238 120.952 118.700 0.022 0.000 2.455 193 N HA 0.756 5.472 4.740 -0.040 0.000 0.278 193 N C -1.131 174.477 175.510 0.163 0.000 1.291 193 N CA -0.346 52.752 53.050 0.080 0.000 0.780 193 N CB 2.675 41.186 38.487 0.040 0.000 1.520 193 N HN 0.852 nan 8.380 nan 0.000 0.486 194 C N -1.495 117.921 119.300 0.195 0.000 2.994 194 C HA 0.812 5.248 4.460 -0.040 0.000 0.304 194 C C -0.512 174.599 174.990 0.201 0.000 1.273 194 C CA -0.673 58.496 59.018 0.252 0.000 1.537 194 C CB 0.856 28.767 27.740 0.286 0.000 2.001 194 C HN 0.389 nan 8.230 nan 0.000 0.471 195 V N 2.123 122.171 119.914 0.223 0.000 2.495 195 V HA 0.607 4.703 4.120 -0.040 0.000 0.298 195 V C 0.005 176.221 176.094 0.204 0.000 1.031 195 V CA 0.082 62.500 62.300 0.196 0.000 0.871 195 V CB 2.068 34.002 31.823 0.186 0.000 0.988 195 V HN 1.002 nan 8.190 nan 0.000 0.432 196 S N 6.688 122.510 115.700 0.202 0.000 2.406 196 S HA 0.444 4.890 4.470 -0.040 0.000 0.224 196 S C -2.616 172.106 174.600 0.204 0.000 1.426 196 S CA -0.977 57.351 58.200 0.214 0.000 1.179 196 S CB 1.019 64.399 63.200 0.299 0.000 1.042 196 S HN 0.568 nan 8.310 nan 0.000 0.479 197 P HA 0.236 nan 4.420 nan 0.000 0.276 197 P C -0.410 176.998 177.300 0.181 0.000 1.244 197 P CA -0.441 62.761 63.100 0.170 0.000 0.801 197 P CB 0.578 32.361 31.700 0.139 0.000 1.006 198 Y N 1.879 122.194 120.300 0.025 0.000 2.616 198 Y HA 0.395 4.922 4.550 -0.039 0.000 0.389 198 Y C 0.241 176.105 175.900 -0.059 0.000 1.342 198 Y CA -0.693 57.375 58.100 -0.053 0.000 1.625 198 Y CB -0.255 38.152 38.460 -0.087 0.000 1.685 198 Y HN 0.106 nan 8.280 nan 0.000 0.650 199 I N 2.148 122.237 120.570 -0.803 0.000 2.581 199 I HA 0.097 4.243 4.170 -0.040 0.000 0.285 199 I C -0.735 175.231 176.117 -0.252 0.000 1.129 199 I CA 0.352 61.341 61.300 -0.518 0.000 1.397 199 I CB 0.025 37.647 38.000 -0.630 0.000 1.399 199 I HN 0.172 nan 8.210 nan 0.000 0.537 200 V N 7.732 127.568 119.914 -0.131 0.000 2.348 200 V HA 0.232 4.329 4.120 -0.040 0.000 0.270 200 V C 1.384 177.439 176.094 -0.064 0.000 1.037 200 V CA -0.047 62.223 62.300 -0.050 0.000 0.872 200 V CB 0.748 32.568 31.823 -0.005 0.000 1.002 200 V HN 1.029 nan 8.190 nan 0.000 0.464 201 A N 4.425 127.216 122.820 -0.048 0.000 2.081 201 A HA -0.239 4.057 4.320 -0.040 0.000 0.229 201 A C 1.266 178.825 177.584 -0.042 0.000 1.441 201 A CA 2.755 54.767 52.037 -0.040 0.000 0.714 201 A CB -0.231 18.761 19.000 -0.013 0.000 0.831 201 A HN 0.802 nan 8.150 nan 0.000 0.531 202 S N -3.430 112.247 115.700 -0.038 0.000 2.683 202 S HA 0.536 4.982 4.470 -0.040 0.000 0.269 202 S C -2.986 171.592 174.600 -0.037 0.000 1.165 202 S CA -0.145 58.033 58.200 -0.035 0.000 0.840 202 S CB 1.266 64.454 63.200 -0.021 0.000 1.169 202 S HN 0.132 nan 8.310 nan 0.000 0.490 203 P HA 0.586 nan 4.420 nan 0.000 0.235 203 P C -1.000 176.283 177.300 -0.029 0.000 1.870 203 P CA -0.265 62.817 63.100 -0.031 0.000 1.086 203 P CB -0.521 31.159 31.700 -0.034 0.000 1.797 204 L N 0.455 121.663 121.223 -0.026 0.000 3.634 204 L HA -0.202 4.114 4.340 -0.040 0.000 0.647 204 L C 1.225 178.082 176.870 -0.022 0.000 1.199 204 L CA -0.375 54.454 54.840 -0.019 0.000 1.027 204 L CB -0.878 41.174 42.059 -0.012 0.000 1.511 204 L HN 0.207 nan 8.230 nan 0.000 0.855 205 L N -0.515 120.693 121.223 -0.025 0.000 2.408 205 L HA -0.214 4.102 4.340 -0.040 0.000 0.220 205 L C 1.556 178.416 176.870 -0.018 0.000 1.112 205 L CA 2.064 56.887 54.840 -0.028 0.000 0.782 205 L CB -0.924 41.115 42.059 -0.033 0.000 0.898 205 L HN 0.602 nan 8.230 nan 0.000 0.442 206 T N -0.247 114.307 114.554 -0.001 0.000 2.793 206 T HA -0.022 4.304 4.350 -0.040 0.000 0.289 206 T C 0.913 175.615 174.700 0.003 0.000 0.956 206 T CA 0.379 62.487 62.100 0.013 0.000 1.177 206 T CB 0.912 69.800 68.868 0.032 0.000 0.897 206 T HN 0.293 nan 8.240 nan 0.000 0.533 207 D N 2.657 123.060 120.400 0.006 0.000 2.504 207 D HA 0.106 4.722 4.640 -0.040 0.000 0.276 207 D C 1.585 177.896 176.300 0.018 0.000 1.073 207 D CA 0.207 54.207 54.000 0.000 0.000 0.905 207 D CB 0.513 41.303 40.800 -0.018 0.000 1.350 207 D HN 0.408 nan 8.370 nan 0.000 0.496 208 V N -0.352 119.582 119.914 0.034 0.000 2.911 208 V HA 0.339 4.435 4.120 -0.040 0.000 0.237 208 V C -0.152 176.036 176.094 0.156 0.000 1.156 208 V CA 0.134 62.468 62.300 0.056 0.000 1.180 208 V CB 0.201 32.031 31.823 0.012 0.000 0.932 208 V HN 0.260 nan 8.190 nan 0.000 0.483 209 F N -0.081 119.853 119.950 -0.027 0.000 2.187 209 F HA 0.349 4.851 4.527 -0.041 0.000 0.320 209 F C 0.178 175.963 175.800 -0.026 0.000 1.267 209 F CA 0.306 58.291 58.000 -0.024 0.000 0.916 209 F CB -0.592 38.397 39.000 -0.019 0.000 4.104 209 F HN 0.659 nan 8.300 nan 0.000 0.161 210 G N 2.548 111.276 108.800 -0.120 0.000 2.799 210 G HA2 0.123 4.059 3.960 -0.040 0.000 0.200 210 G HA3 0.123 4.059 3.960 -0.040 0.000 0.200 210 G C 0.072 174.939 174.900 -0.055 0.000 1.206 210 G CA 0.002 44.950 45.100 -0.253 0.000 0.827 210 G HN 2.048 nan 8.290 nan 0.000 0.511 211 V N 0.928 120.830 119.914 -0.020 0.000 2.425 211 V HA 0.555 4.651 4.120 -0.040 0.000 0.276 211 V C -0.309 175.801 176.094 0.027 0.000 1.017 211 V CA 0.511 62.805 62.300 -0.010 0.000 1.062 211 V CB 0.815 32.624 31.823 -0.022 0.000 0.997 211 V HN 0.828 nan 8.190 nan 0.000 0.476 212 D N 3.354 123.760 120.400 0.009 0.000 2.836 212 D HA 0.286 4.902 4.640 -0.040 0.000 0.215 212 D C -0.465 175.832 176.300 -0.005 0.000 1.255 212 D CA -0.257 53.753 54.000 0.016 0.000 0.822 212 D CB 2.029 42.857 40.800 0.047 0.000 1.656 212 D HN 0.340 nan 8.370 nan 0.000 0.511 213 S N 1.065 116.759 115.700 -0.010 0.000 2.651 213 S HA 0.177 4.623 4.470 -0.040 0.000 0.246 213 S C 1.069 175.658 174.600 -0.018 0.000 1.039 213 S CA 0.411 58.599 58.200 -0.020 0.000 1.013 213 S CB -0.182 63.002 63.200 -0.027 0.000 0.861 213 S HN 0.459 nan 8.310 nan 0.000 0.485 214 S N 0.744 116.437 115.700 -0.011 0.000 2.439 214 S HA 0.177 4.623 4.470 -0.040 0.000 0.224 214 S C 1.790 176.383 174.600 -0.011 0.000 1.029 214 S CA -0.131 58.063 58.200 -0.010 0.000 0.946 214 S CB -0.233 62.964 63.200 -0.006 0.000 0.797 214 S HN 0.407 nan 8.310 nan 0.000 0.504 215 R N 0.534 121.028 120.500 -0.010 0.000 2.119 215 R HA 0.139 4.455 4.340 -0.040 0.000 0.222 215 R C 2.176 178.461 176.300 -0.025 0.000 1.088 215 R CA 0.973 57.065 56.100 -0.012 0.000 0.984 215 R CB -0.394 29.901 30.300 -0.008 0.000 0.884 215 R HN 0.394 nan 8.270 nan 0.000 0.447 216 V N 0.765 120.656 119.914 -0.037 0.000 2.591 216 V HA -0.101 3.995 4.120 -0.040 0.000 0.249 216 V C 1.784 177.846 176.094 -0.053 0.000 1.053 216 V CA 1.554 63.818 62.300 -0.060 0.000 1.068 216 V CB 0.021 31.794 31.823 -0.084 0.000 0.689 216 V HN 0.197 nan 8.190 nan 0.000 0.462 217 E N 0.062 120.242 120.200 -0.033 0.000 2.274 217 E HA -0.184 4.142 4.350 -0.040 0.000 0.194 217 E C 2.074 178.696 176.600 0.038 0.000 0.996 217 E CA 1.115 57.511 56.400 -0.006 0.000 0.840 217 E CB 0.019 29.720 29.700 0.001 0.000 0.772 217 E HN 0.829 nan 8.360 nan 0.000 0.491 218 E N 0.030 120.243 120.200 0.022 0.000 2.106 218 E HA -0.132 4.194 4.350 -0.040 0.000 0.192 218 E C 1.916 178.562 176.600 0.077 0.000 0.984 218 E CA 0.672 57.096 56.400 0.040 0.000 0.806 218 E CB 0.065 29.772 29.700 0.012 0.000 0.750 218 E HN 0.204 nan 8.360 nan 0.000 0.458 219 L N 0.038 121.285 121.223 0.040 0.000 2.270 219 L HA 0.091 4.407 4.340 -0.040 0.000 0.210 219 L C 2.507 179.410 176.870 0.054 0.000 1.104 219 L CA 0.654 55.514 54.840 0.035 0.000 0.804 219 L CB -0.137 41.916 42.059 -0.010 0.000 0.937 219 L HN 0.159 nan 8.230 nan 0.000 0.450 220 A N -0.994 121.850 122.820 0.040 0.000 1.930 220 A HA -0.239 4.057 4.320 -0.040 0.000 0.217 220 A C 2.256 179.973 177.584 0.223 0.000 1.175 220 A CA 1.299 53.380 52.037 0.073 0.000 0.627 220 A CB -0.776 18.185 19.000 -0.064 0.000 0.815 220 A HN 0.440 nan 8.150 nan 0.000 0.443 221 H N -0.890 118.239 119.070 0.100 0.000 2.389 221 H HA -0.112 4.420 4.556 -0.040 0.000 0.299 221 H C 2.246 177.624 175.328 0.083 0.000 1.081 221 H CA 1.656 57.759 56.048 0.092 0.000 1.345 221 H CB -0.003 29.792 29.762 0.056 0.000 1.393 221 H HN 0.534 nan 8.280 nan 0.000 0.520 222 Q N 0.758 120.627 119.800 0.114 0.000 2.014 222 Q HA -0.136 4.180 4.340 -0.040 0.000 0.207 222 Q C 2.186 178.213 176.000 0.044 0.000 0.993 222 Q CA 1.857 57.699 55.803 0.066 0.000 0.850 222 Q CB -0.318 28.461 28.738 0.068 0.000 0.916 222 Q HN 0.523 nan 8.270 nan 0.000 0.417 223 A N 0.083 122.963 122.820 0.100 0.000 2.167 223 A HA 0.301 4.597 4.320 -0.040 0.000 0.214 223 A C 1.000 178.720 177.584 0.227 0.000 1.151 223 A CA 0.685 52.830 52.037 0.179 0.000 0.735 223 A CB -0.340 18.797 19.000 0.229 0.000 0.802 223 A HN 0.384 nan 8.150 nan 0.000 0.467 224 A N 0.697 123.580 122.820 0.104 0.000 2.440 224 A HA 0.379 4.675 4.320 -0.040 0.000 0.251 224 A C 0.266 177.824 177.584 -0.042 0.000 1.089 224 A CA -0.378 51.662 52.037 0.005 0.000 0.779 224 A CB -0.023 18.937 19.000 -0.066 0.000 1.022 224 A HN 0.429 nan 8.150 nan 0.000 0.492 225 N N 1.558 120.239 118.700 -0.032 0.000 2.426 225 N HA 0.461 5.177 4.740 -0.040 0.000 0.275 225 N C -1.135 174.329 175.510 -0.076 0.000 1.019 225 N CA -0.242 52.773 53.050 -0.059 0.000 0.941 225 N CB 0.771 39.224 38.487 -0.058 0.000 1.123 225 N HN 0.838 nan 8.380 nan 0.000 0.486 226 L N 2.294 123.480 121.223 -0.061 0.000 1.807 226 L HA -0.149 4.167 4.340 -0.040 0.000 0.541 226 L C -1.410 175.432 176.870 -0.045 0.000 1.001 226 L CA 0.258 55.078 54.840 -0.033 0.000 1.192 226 L CB -0.202 41.855 42.059 -0.003 0.000 1.929 226 L HN 0.590 nan 8.230 nan 0.000 1.031 227 K N 3.830 124.217 120.400 -0.022 0.000 2.098 227 K HA 0.845 5.141 4.320 -0.040 0.000 0.258 227 K C 1.161 177.876 176.600 0.191 0.000 0.973 227 K CA 0.032 56.341 56.287 0.036 0.000 0.898 227 K CB 1.322 33.825 32.500 0.004 0.000 1.057 227 K HN 1.167 nan 8.250 nan 0.000 0.447 228 G N 0.754 109.792 108.800 0.396 0.000 2.205 228 G HA2 -0.262 3.674 3.960 -0.040 0.000 0.261 228 G HA3 -0.262 3.674 3.960 -0.040 0.000 0.261 228 G C 0.019 174.994 174.900 0.124 0.000 0.980 228 G CA 0.783 45.991 45.100 0.181 0.000 0.632 228 G HN 0.640 nan 8.290 nan 0.000 0.533 229 T N -0.580 114.075 114.554 0.169 0.000 2.893 229 T HA 0.743 5.069 4.350 -0.040 0.000 0.291 229 T C -0.741 174.056 174.700 0.161 0.000 1.028 229 T CA -0.850 61.318 62.100 0.114 0.000 0.995 229 T CB 2.780 71.703 68.868 0.093 0.000 1.051 229 T HN 0.317 nan 8.240 nan 0.000 0.470 230 L N 1.966 123.248 121.223 0.099 0.000 2.309 230 L HA 0.461 4.777 4.340 -0.040 0.000 0.282 230 L C -0.086 176.844 176.870 0.099 0.000 1.036 230 L CA -0.848 54.056 54.840 0.107 0.000 0.806 230 L CB 1.438 43.523 42.059 0.043 0.000 1.220 230 L HN 0.642 nan 8.230 nan 0.000 0.429 231 L N 5.040 126.337 121.223 0.123 0.000 2.418 231 L HA 0.298 4.614 4.340 -0.040 0.000 0.274 231 L C -0.116 176.794 176.870 0.066 0.000 1.135 231 L CA 0.116 55.022 54.840 0.109 0.000 0.870 231 L CB -0.134 42.014 42.059 0.149 0.000 1.154 231 L HN 0.692 nan 8.230 nan 0.000 0.462 232 R N 2.891 123.425 120.500 0.055 0.000 2.912 232 R HA 0.470 4.786 4.340 -0.040 0.000 0.262 232 R C 0.664 176.989 176.300 0.043 0.000 1.057 232 R CA -0.362 55.761 56.100 0.037 0.000 0.981 232 R CB 1.332 31.650 30.300 0.030 0.000 1.201 232 R HN 0.669 nan 8.270 nan 0.000 0.484 233 A N 0.953 123.794 122.820 0.035 0.000 2.024 233 A HA -0.209 4.087 4.320 -0.040 0.000 0.220 233 A C 1.524 179.133 177.584 0.042 0.000 1.164 233 A CA 1.749 53.812 52.037 0.044 0.000 0.643 233 A CB -0.410 18.612 19.000 0.037 0.000 0.806 233 A HN 0.793 nan 8.150 nan 0.000 0.451 234 E N 0.548 120.768 120.200 0.034 0.000 2.110 234 E HA -0.149 4.177 4.350 -0.040 0.000 0.193 234 E C 1.401 178.027 176.600 0.043 0.000 0.988 234 E CA 1.404 57.822 56.400 0.030 0.000 0.804 234 E CB -0.159 29.556 29.700 0.024 0.000 0.745 234 E HN 0.622 nan 8.360 nan 0.000 0.458 235 D N -0.212 120.219 120.400 0.052 0.000 2.183 235 D HA -0.084 4.532 4.640 -0.040 0.000 0.203 235 D C 1.959 178.300 176.300 0.069 0.000 0.969 235 D CA 0.749 54.786 54.000 0.061 0.000 0.842 235 D CB -0.079 40.760 40.800 0.066 0.000 0.957 235 D HN 0.085 nan 8.370 nan 0.000 0.484 236 V N 1.858 121.815 119.914 0.072 0.000 2.358 236 V HA -0.191 3.905 4.120 -0.040 0.000 0.246 236 V C 2.691 178.810 176.094 0.042 0.000 1.047 236 V CA 1.569 63.916 62.300 0.078 0.000 1.035 236 V CB -0.917 30.969 31.823 0.105 0.000 0.658 236 V HN 0.148 nan 8.190 nan 0.000 0.452 237 A N 0.118 122.956 122.820 0.029 0.000 1.917 237 A HA -0.305 3.991 4.320 -0.040 0.000 0.219 237 A C 2.024 179.654 177.584 0.076 0.000 1.182 237 A CA 2.315 54.354 52.037 0.003 0.000 0.633 237 A CB -0.641 18.363 19.000 0.007 0.000 0.819 237 A HN 0.539 nan 8.150 nan 0.000 0.448 238 D N -0.353 120.104 120.400 0.096 0.000 2.123 238 D HA 0.018 4.634 4.640 -0.040 0.000 0.200 238 D C 2.302 178.693 176.300 0.152 0.000 0.976 238 D CA 1.428 55.513 54.000 0.142 0.000 0.831 238 D CB -0.433 40.433 40.800 0.111 0.000 0.974 238 D HN 0.411 nan 8.370 nan 0.000 0.469 239 A N 0.756 123.646 122.820 0.117 0.000 1.902 239 A HA -0.137 4.159 4.320 -0.040 0.000 0.217 239 A C 2.397 180.067 177.584 0.145 0.000 1.181 239 A CA 1.865 53.989 52.037 0.145 0.000 0.623 239 A CB -0.756 18.312 19.000 0.113 0.000 0.818 239 A HN 0.229 nan 8.150 nan 0.000 0.443 240 V N -1.484 118.451 119.914 0.035 0.000 2.591 240 V HA 0.111 4.207 4.120 -0.040 0.000 0.249 240 V C 2.428 178.583 176.094 0.101 0.000 1.053 240 V CA 1.771 64.037 62.300 -0.057 0.000 1.068 240 V CB -0.746 30.746 31.823 -0.552 0.000 0.689 240 V HN 0.545 nan 8.190 nan 0.000 0.462 241 A N -0.209 122.755 122.820 0.241 0.000 1.908 241 A HA -0.235 4.061 4.320 -0.040 0.000 0.218 241 A C 2.181 179.818 177.584 0.087 0.000 1.181 241 A CA 2.208 54.367 52.037 0.204 0.000 0.627 241 A CB -1.090 18.119 19.000 0.347 0.000 0.818 241 A HN 0.884 nan 8.150 nan 0.000 0.445 242 Y N 0.451 120.768 120.300 0.029 0.000 2.097 242 Y HA -0.161 4.364 4.550 -0.041 0.000 0.282 242 Y C 1.889 177.778 175.900 -0.019 0.000 1.152 242 Y CA 1.925 60.023 58.100 -0.003 0.000 1.136 242 Y CB -0.467 38.002 38.460 0.014 0.000 0.975 242 Y HN 0.201 nan 8.280 nan 0.000 0.498 243 L N -0.306 120.815 121.223 -0.170 0.000 2.217 243 L HA -0.112 4.204 4.340 -0.040 0.000 0.211 243 L C 2.647 179.391 176.870 -0.210 0.000 1.107 243 L CA 0.941 55.616 54.840 -0.277 0.000 0.783 243 L CB -0.722 41.289 42.059 -0.081 0.000 0.919 243 L HN 0.355 nan 8.230 nan 0.000 0.442 244 A N -0.552 122.183 122.820 -0.142 0.000 2.016 244 A HA 0.166 4.462 4.320 -0.040 0.000 0.217 244 A C 1.753 179.219 177.584 -0.196 0.000 1.162 244 A CA 1.338 53.292 52.037 -0.138 0.000 0.662 244 A CB -0.397 18.516 19.000 -0.145 0.000 0.812 244 A HN 0.417 nan 8.150 nan 0.000 0.450 245 G N -0.005 108.663 108.800 -0.220 0.000 3.069 245 G HA2 0.304 4.240 3.960 -0.040 0.000 0.205 245 G HA3 0.304 4.240 3.960 -0.040 0.000 0.205 245 G C -0.681 174.113 174.900 -0.177 0.000 1.771 245 G CA 0.236 45.217 45.100 -0.198 0.000 0.739 245 G HN 0.432 nan 8.290 nan 0.000 0.784 246 D N 0.820 121.123 120.400 -0.162 0.000 2.662 246 D HA -0.025 4.591 4.640 -0.040 0.000 0.233 246 D C -0.155 176.080 176.300 -0.108 0.000 1.129 246 D CA 1.146 55.072 54.000 -0.124 0.000 0.851 246 D CB 0.782 41.501 40.800 -0.135 0.000 1.152 246 D HN 0.650 nan 8.370 nan 0.000 0.507 247 E N 0.269 120.426 120.200 -0.071 0.000 3.801 247 E HA -0.236 4.090 4.350 -0.040 0.000 0.319 247 E C 0.106 176.660 176.600 -0.076 0.000 0.784 247 E CA 1.361 57.758 56.400 -0.005 0.000 1.183 247 E CB -1.628 28.143 29.700 0.119 0.000 1.601 247 E HN 0.665 nan 8.360 nan 0.000 0.441 248 S N -1.201 114.333 115.700 -0.277 0.000 2.843 248 S HA 0.255 4.701 4.470 -0.040 0.000 0.249 248 S C 0.780 175.269 174.600 -0.186 0.000 1.047 248 S CA -0.809 57.144 58.200 -0.411 0.000 1.042 248 S CB 0.599 63.256 63.200 -0.904 0.000 0.936 248 S HN -0.018 nan 8.310 nan 0.000 0.531 249 K N 0.772 121.124 120.400 -0.080 0.000 2.569 249 K HA 0.202 4.498 4.320 -0.040 0.000 0.193 249 K C -0.353 176.283 176.600 0.060 0.000 1.026 249 K CA 0.287 56.556 56.287 -0.031 0.000 1.093 249 K CB -0.490 31.997 32.500 -0.020 0.000 0.849 249 K HN 0.669 nan 8.250 nan 0.000 0.509 250 Y N -0.145 120.127 120.300 -0.046 0.000 2.682 250 Y HA 0.115 4.641 4.550 -0.040 0.000 0.251 250 Y C -0.193 175.695 175.900 -0.020 0.000 1.172 250 Y CA -0.762 57.322 58.100 -0.026 0.000 1.186 250 Y CB 0.952 39.405 38.460 -0.011 0.000 1.216 250 Y HN -0.206 nan 8.280 nan 0.000 0.540 251 V N -0.168 119.729 119.914 -0.028 0.000 2.370 251 V HA 0.511 4.607 4.120 -0.040 0.000 0.279 251 V C 0.194 176.233 176.094 -0.092 0.000 1.029 251 V CA 0.857 63.138 62.300 -0.032 0.000 0.870 251 V CB 1.650 33.492 31.823 0.031 0.000 0.984 251 V HN 0.192 nan 8.190 nan 0.000 0.451 252 S N 3.362 119.007 115.700 -0.091 0.000 2.648 252 S HA 0.266 4.712 4.470 -0.040 0.000 0.270 252 S C 1.661 176.247 174.600 -0.024 0.000 1.082 252 S CA 0.711 58.866 58.200 -0.075 0.000 1.116 252 S CB 0.100 63.227 63.200 -0.122 0.000 1.040 252 S HN 1.185 nan 8.310 nan 0.000 0.572 253 G N 2.101 110.892 108.800 -0.014 0.000 2.469 253 G HA2 -0.124 3.812 3.960 -0.040 0.000 0.219 253 G HA3 -0.124 3.812 3.960 -0.040 0.000 0.219 253 G C 0.512 175.432 174.900 0.033 0.000 1.150 253 G CA 0.671 45.778 45.100 0.013 0.000 0.763 253 G HN 0.446 nan 8.290 nan 0.000 0.561 254 L N 1.223 122.471 121.223 0.041 0.000 2.513 254 L HA 0.185 4.501 4.340 -0.040 0.000 0.272 254 L C 0.030 176.948 176.870 0.080 0.000 1.187 254 L CA -0.317 54.558 54.840 0.059 0.000 0.895 254 L CB 0.617 42.722 42.059 0.077 0.000 1.147 254 L HN 0.069 nan 8.230 nan 0.000 0.483 255 N N 5.080 123.819 118.700 0.064 0.000 2.558 255 N HA 0.124 4.840 4.740 -0.040 0.000 0.233 255 N C -0.774 174.784 175.510 0.080 0.000 1.038 255 N CA -0.142 52.958 53.050 0.084 0.000 0.934 255 N CB 0.263 38.783 38.487 0.055 0.000 1.175 255 N HN 0.636 nan 8.380 nan 0.000 0.512 256 L N 4.982 126.276 121.223 0.117 0.000 2.404 256 L HA 0.261 4.577 4.340 -0.040 0.000 0.277 256 L C -0.458 176.494 176.870 0.137 0.000 1.184 256 L CA -0.630 54.281 54.840 0.119 0.000 1.013 256 L CB 0.157 42.302 42.059 0.144 0.000 1.318 256 L HN 0.190 nan 8.230 nan 0.000 0.435 257 V N 5.657 125.650 119.914 0.131 0.000 2.540 257 V HA -0.026 4.070 4.120 -0.040 0.000 0.297 257 V C 0.412 176.592 176.094 0.142 0.000 1.024 257 V CA 0.272 62.680 62.300 0.180 0.000 1.105 257 V CB 1.008 32.943 31.823 0.187 0.000 0.938 257 V HN 0.641 nan 8.190 nan 0.000 0.482 258 I N 4.802 125.468 120.570 0.161 0.000 2.782 258 I HA 0.418 4.565 4.170 -0.040 0.000 0.279 258 I C 0.108 176.323 176.117 0.162 0.000 1.247 258 I CA -0.125 61.257 61.300 0.136 0.000 1.062 258 I CB 0.723 38.797 38.000 0.124 0.000 1.421 258 I HN 0.760 nan 8.210 nan 0.000 0.558 259 D N 3.287 123.767 120.400 0.134 0.000 2.556 259 D HA 0.205 4.821 4.640 -0.040 0.000 0.237 259 D C 1.200 177.481 176.300 -0.033 0.000 1.296 259 D CA 0.301 54.346 54.000 0.075 0.000 0.807 259 D CB 0.396 41.266 40.800 0.116 0.000 1.084 259 D HN 0.565 nan 8.370 nan 0.000 0.510 260 G N 0.470 109.280 108.800 0.017 0.000 2.233 260 G HA2 -0.090 3.846 3.960 -0.040 0.000 0.270 260 G HA3 -0.090 3.846 3.960 -0.040 0.000 0.270 260 G C 1.240 176.132 174.900 -0.012 0.000 1.011 260 G CA 0.732 45.831 45.100 -0.002 0.000 0.762 260 G HN 1.468 nan 8.290 nan 0.000 0.511 261 G N -2.029 106.777 108.800 0.009 0.000 2.157 261 G HA2 -0.259 3.677 3.960 -0.040 0.000 0.239 261 G HA3 -0.259 3.677 3.960 -0.040 0.000 0.239 261 G C 0.878 175.774 174.900 -0.005 0.000 0.982 261 G CA 1.280 46.384 45.100 0.007 0.000 0.650 261 G HN 1.629 nan 8.290 nan 0.000 0.527 262 Y N 2.147 122.347 120.300 -0.167 0.000 2.114 262 Y HA -0.184 4.343 4.550 -0.039 0.000 0.282 262 Y C 2.888 178.749 175.900 -0.065 0.000 1.165 262 Y CA 3.239 61.212 58.100 -0.211 0.000 1.148 262 Y CB -0.245 37.904 38.460 -0.519 0.000 0.972 262 Y HN 0.541 nan 8.280 nan 0.000 0.504 263 T N -1.813 112.770 114.554 0.049 0.000 3.194 263 T HA 0.085 4.411 4.350 -0.040 0.000 0.251 263 T C 1.401 176.136 174.700 0.057 0.000 1.132 263 T CA 0.020 62.164 62.100 0.074 0.000 1.028 263 T CB -0.187 68.894 68.868 0.356 0.000 0.976 263 T HN 0.228 nan 8.240 nan 0.000 0.535 264 R N 0.606 121.103 120.500 -0.005 0.000 2.297 264 R HA 0.259 4.575 4.340 -0.040 0.000 0.197 264 R C 0.704 176.987 176.300 -0.028 0.000 0.943 264 R CA 0.238 56.337 56.100 -0.002 0.000 1.038 264 R CB -0.091 30.204 30.300 -0.008 0.000 0.957 264 R HN 0.431 nan 8.270 nan 0.000 0.484 265 T N -0.110 114.398 114.554 -0.076 0.000 2.900 265 T HA 0.301 4.627 4.350 -0.040 0.000 0.303 265 T C -1.550 173.085 174.700 -0.109 0.000 1.142 265 T CA -0.687 61.367 62.100 -0.076 0.000 1.007 265 T CB 1.725 70.546 68.868 -0.079 0.000 1.156 265 T HN 0.179 nan 8.240 nan 0.000 0.490 266 N N 3.509 122.177 118.700 -0.054 0.000 2.476 266 N HA 0.442 5.158 4.740 -0.040 0.000 0.257 266 N C -1.823 173.674 175.510 -0.022 0.000 0.970 266 N CA -2.114 50.905 53.050 -0.052 0.000 0.938 266 N CB 1.622 40.106 38.487 -0.005 0.000 1.144 266 N HN 0.335 nan 8.380 nan 0.000 0.500 267 P HA 0.139 nan 4.420 nan 0.000 0.249 267 P C 0.714 178.009 177.300 -0.008 0.000 1.229 267 P CA 0.057 63.139 63.100 -0.030 0.000 0.788 267 P CB 0.326 31.993 31.700 -0.054 0.000 1.072 268 A N -0.285 122.550 122.820 0.025 0.000 1.902 268 A HA -0.161 4.135 4.320 -0.040 0.000 0.217 268 A C 1.974 179.596 177.584 0.063 0.000 1.181 268 A CA 1.134 53.197 52.037 0.044 0.000 0.623 268 A CB -1.536 17.506 19.000 0.071 0.000 0.818 268 A HN 0.239 nan 8.150 nan 0.000 0.443 269 F N 0.784 120.731 119.950 -0.006 0.000 2.234 269 F HA 0.061 4.564 4.527 -0.040 0.000 0.296 269 F C -0.747 175.052 175.800 -0.003 0.000 1.089 269 F CA 0.969 58.968 58.000 -0.003 0.000 1.343 269 F CB -0.605 38.393 39.000 -0.002 0.000 1.040 269 F HN 0.153 nan 8.300 nan 0.000 0.498 270 P HA -0.191 nan 4.420 nan 0.000 0.216 270 P C 1.400 178.573 177.300 -0.212 0.000 1.154 270 P CA 2.643 65.603 63.100 -0.232 0.000 0.865 270 P CB -0.282 31.368 31.700 -0.083 0.000 0.789 271 T N -1.526 112.940 114.554 -0.147 0.000 2.951 271 T HA 0.001 4.328 4.350 -0.040 0.000 0.268 271 T C 1.864 176.479 174.700 -0.140 0.000 1.073 271 T CA 1.191 63.226 62.100 -0.108 0.000 1.134 271 T CB -0.711 68.122 68.868 -0.058 0.000 0.884 271 T HN 0.060 nan 8.240 nan 0.000 0.479 272 A N 1.335 124.031 122.820 -0.207 0.000 2.066 272 A HA 0.224 4.520 4.320 -0.040 0.000 0.218 272 A C 2.159 179.556 177.584 -0.311 0.000 1.157 272 A CA 0.626 52.539 52.037 -0.206 0.000 0.670 272 A CB -0.653 18.253 19.000 -0.157 0.000 0.804 272 A HN 0.541 nan 8.150 nan 0.000 0.453 273 L N 0.152 121.094 121.223 -0.468 0.000 1.937 273 L HA -0.166 4.150 4.340 -0.040 0.000 0.213 273 L C 1.765 178.532 176.870 -0.170 0.000 1.077 273 L CA 2.578 57.199 54.840 -0.365 0.000 0.758 273 L CB -0.531 41.314 42.059 -0.356 0.000 0.888 273 L HN 0.614 nan 8.230 nan 0.000 0.433 274 K N -1.608 118.729 120.400 -0.106 0.000 2.076 274 K HA -0.450 3.846 4.320 -0.040 0.000 0.110 274 K C 0.681 177.320 176.600 0.065 0.000 1.313 274 K CA 2.073 58.346 56.287 -0.023 0.000 0.536 274 K CB -1.287 31.194 32.500 -0.031 0.000 0.519 274 K HN 0.775 nan 8.250 nan 0.000 0.982 275 H N -2.138 116.905 119.070 -0.045 0.000 2.098 275 H HA 0.063 4.595 4.556 -0.040 0.000 0.119 275 H C 1.614 176.929 175.328 -0.022 0.000 1.238 275 H CA 0.647 56.676 56.048 -0.031 0.000 0.999 275 H CB -0.541 29.206 29.762 -0.026 0.000 0.540 275 H HN 0.673 nan 8.280 nan 0.000 0.222 276 G N 2.725 111.628 108.800 0.170 0.000 2.621 276 G HA2 -0.060 3.876 3.960 -0.040 0.000 0.215 276 G HA3 -0.060 3.876 3.960 -0.040 0.000 0.215 276 G C 0.509 175.438 174.900 0.048 0.000 1.127 276 G CA 0.576 45.733 45.100 0.096 0.000 0.747 276 G HN -0.049 nan 8.290 nan 0.000 0.561 277 L N 0.000 121.239 121.223 0.027 0.000 2.949 277 L HA 0.000 4.316 4.340 -0.040 0.000 0.249 277 L CA 0.000 54.847 54.840 0.012 0.000 0.813 277 L CB 0.000 42.059 42.059 0.000 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502