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 2bgk_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 TALKHGLA 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 0.000 174.719 174.700 0.031 0.000 1.109 11 T CA 0.000 62.108 62.100 0.014 0.000 1.349 11 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 12 N N 1.050 119.741 118.700 -0.015 0.000 2.976 12 N HA 0.428 5.168 4.740 -0.001 0.000 0.255 12 N C 0.897 176.351 175.510 -0.093 0.000 1.312 12 N CA -0.403 52.648 53.050 0.001 0.000 0.897 12 N CB 0.814 39.319 38.487 0.031 0.000 1.184 12 N HN 0.312 nan 8.380 nan 0.000 0.497 13 R N 0.223 120.579 120.500 -0.241 0.000 2.148 13 R HA 0.045 4.384 4.340 -0.001 0.000 0.227 13 R C 0.134 176.308 176.300 -0.209 0.000 1.103 13 R CA 0.794 56.708 56.100 -0.311 0.000 0.983 13 R CB 0.084 30.002 30.300 -0.637 0.000 0.874 13 R HN 0.252 nan 8.270 nan 0.000 0.451 14 L N 0.878 122.019 121.223 -0.137 0.000 3.110 14 L HA 0.186 4.526 4.340 -0.001 0.000 0.266 14 L C -0.224 176.601 176.870 -0.075 0.000 1.257 14 L CA -0.204 54.559 54.840 -0.127 0.000 1.038 14 L CB 0.149 42.113 42.059 -0.158 0.000 1.395 14 L HN -0.058 nan 8.230 nan 0.000 0.566 15 Q N 1.770 121.538 119.800 -0.054 0.000 2.274 15 Q HA 0.134 4.474 4.340 -0.001 0.000 0.280 15 Q C 1.092 177.066 176.000 -0.043 0.000 1.047 15 Q CA 1.313 57.097 55.803 -0.032 0.000 0.907 15 Q CB 0.197 28.919 28.738 -0.026 0.000 1.171 15 Q HN 0.450 nan 8.270 nan 0.000 0.381 16 D N 1.115 121.493 120.400 -0.037 0.000 2.748 16 D HA -0.178 4.461 4.640 -0.001 0.000 0.189 16 D C -0.997 175.268 176.300 -0.058 0.000 0.982 16 D CA 0.984 54.960 54.000 -0.040 0.000 1.017 16 D CB -0.886 39.896 40.800 -0.029 0.000 1.076 16 D HN 0.506 nan 8.370 nan 0.000 0.446 17 K N 0.541 120.896 120.400 -0.074 0.000 2.355 17 K HA 0.477 4.797 4.320 -0.001 0.000 0.270 17 K C 0.313 176.858 176.600 -0.092 0.000 1.003 17 K CA -0.342 55.892 56.287 -0.088 0.000 0.957 17 K CB 1.510 33.933 32.500 -0.128 0.000 0.939 17 K HN 0.133 nan 8.250 nan 0.000 0.482 18 V N 1.576 121.445 119.914 -0.076 0.000 2.417 18 V HA 0.514 4.633 4.120 -0.001 0.000 0.291 18 V C -0.197 175.892 176.094 -0.009 0.000 1.024 18 V CA -0.933 61.320 62.300 -0.079 0.000 0.861 18 V CB 1.494 33.279 31.823 -0.065 0.000 0.985 18 V HN 0.849 nan 8.190 nan 0.000 0.436 19 A N 5.871 128.719 122.820 0.046 0.000 2.365 19 A HA 0.897 5.217 4.320 -0.001 0.000 0.318 19 A C -0.868 176.803 177.584 0.145 0.000 1.091 19 A CA -0.581 51.545 52.037 0.150 0.000 0.763 19 A CB 1.059 20.278 19.000 0.365 0.000 1.248 19 A HN 0.755 nan 8.150 nan 0.000 0.442 20 I N 2.214 122.862 120.570 0.130 0.000 2.412 20 I HA 0.407 4.576 4.170 -0.001 0.000 0.296 20 I C -0.770 175.412 176.117 0.109 0.000 0.987 20 I CA -0.348 61.004 61.300 0.087 0.000 1.180 20 I CB 1.606 39.629 38.000 0.037 0.000 1.340 20 I HN 0.489 nan 8.210 nan 0.000 0.455 21 I N 5.498 126.102 120.570 0.056 0.000 2.411 21 I HA 0.223 4.392 4.170 -0.001 0.000 0.284 21 I C 0.346 176.407 176.117 -0.094 0.000 1.012 21 I CA -0.406 60.897 61.300 0.005 0.000 1.119 21 I CB 1.879 39.893 38.000 0.023 0.000 1.261 21 I HN 0.587 nan 8.210 nan 0.000 0.448 22 T N 1.225 115.671 114.554 -0.181 0.000 2.847 22 T HA 0.503 4.852 4.350 -0.001 0.000 0.279 22 T C 1.107 175.689 174.700 -0.197 0.000 0.984 22 T CA 0.061 62.063 62.100 -0.163 0.000 0.988 22 T CB 1.523 70.306 68.868 -0.142 0.000 1.040 22 T HN 0.981 nan 8.240 nan 0.000 0.528 23 G N -0.251 108.477 108.800 -0.120 0.000 2.305 23 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.287 23 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.287 23 G C 0.913 175.776 174.900 -0.061 0.000 1.036 23 G CA 0.280 45.325 45.100 -0.092 0.000 0.887 23 G HN 1.422 nan 8.290 nan 0.000 0.505 24 G N -0.742 108.062 108.800 0.007 0.000 2.598 24 G HA2 0.310 4.270 3.960 -0.001 0.000 0.215 24 G HA3 0.310 4.270 3.960 -0.001 0.000 0.215 24 G C 1.579 176.507 174.900 0.048 0.000 1.131 24 G CA 1.549 46.674 45.100 0.042 0.000 0.785 24 G HN 1.470 nan 8.290 nan 0.000 0.539 25 A N 0.126 122.973 122.820 0.045 0.000 2.178 25 A HA 0.542 4.861 4.320 -0.001 0.000 0.211 25 A C 1.624 179.201 177.584 -0.012 0.000 1.157 25 A CA 0.772 52.811 52.037 0.003 0.000 0.780 25 A CB -0.119 18.880 19.000 -0.002 0.000 0.828 25 A HN 0.463 nan 8.150 nan 0.000 0.476 26 G N -1.707 107.084 108.800 -0.014 0.000 2.621 26 G HA2 0.401 4.361 3.960 -0.001 0.000 0.271 26 G HA3 0.401 4.361 3.960 -0.001 0.000 0.271 26 G C 1.096 175.987 174.900 -0.015 0.000 1.236 26 G CA 0.035 45.123 45.100 -0.021 0.000 0.958 26 G HN 0.361 nan 8.290 nan 0.000 0.512 27 G N -0.452 108.340 108.800 -0.012 0.000 2.480 27 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 27 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 27 G C 1.680 176.586 174.900 0.010 0.000 1.200 27 G CA 1.052 46.149 45.100 -0.005 0.000 0.782 27 G HN 0.501 nan 8.290 nan 0.000 0.554 28 I N 1.272 121.860 120.570 0.029 0.000 2.252 28 I HA -0.055 4.114 4.170 -0.001 0.000 0.245 28 I C 3.085 179.256 176.117 0.090 0.000 1.102 28 I CA 0.887 62.235 61.300 0.079 0.000 1.385 28 I CB -0.486 37.592 38.000 0.131 0.000 1.064 28 I HN 0.267 nan 8.210 nan 0.000 0.414 29 G N 0.368 109.183 108.800 0.024 0.000 2.459 29 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.217 29 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.217 29 G C 1.533 176.429 174.900 -0.008 0.000 1.183 29 G CA 0.980 46.072 45.100 -0.012 0.000 0.776 29 G HN 0.450 nan 8.290 nan 0.000 0.552 30 E N 0.230 120.424 120.200 -0.009 0.000 2.051 30 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 30 E C 2.734 179.317 176.600 -0.029 0.000 0.991 30 E CA 1.964 58.355 56.400 -0.015 0.000 0.799 30 E CB -0.288 29.404 29.700 -0.014 0.000 0.748 30 E HN 0.519 nan 8.360 nan 0.000 0.449 31 T N -2.186 112.354 114.554 -0.024 0.000 2.867 31 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 31 T C 1.935 176.592 174.700 -0.072 0.000 1.057 31 T CA 1.593 63.672 62.100 -0.035 0.000 1.136 31 T CB -0.569 68.289 68.868 -0.016 0.000 0.874 31 T HN 0.035 nan 8.240 nan 0.000 0.466 32 T N 1.898 116.394 114.554 -0.096 0.000 2.857 32 T HA 0.216 4.566 4.350 -0.001 0.000 0.266 32 T C 2.471 176.912 174.700 -0.432 0.000 1.048 32 T CA 1.025 62.960 62.100 -0.276 0.000 1.139 32 T CB -0.719 67.987 68.868 -0.270 0.000 0.874 32 T HN 0.600 nan 8.240 nan 0.000 0.455 33 A N 1.957 124.633 122.820 -0.240 0.000 1.902 33 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 33 A C 2.259 179.812 177.584 -0.052 0.000 1.181 33 A CA 1.552 53.505 52.037 -0.139 0.000 0.623 33 A CB -0.440 18.535 19.000 -0.042 0.000 0.818 33 A HN 0.435 nan 8.150 nan 0.000 0.443 34 K N -0.997 119.370 120.400 -0.055 0.000 2.063 34 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 34 K C 1.909 178.471 176.600 -0.064 0.000 1.048 34 K CA 1.451 57.713 56.287 -0.041 0.000 0.928 34 K CB -0.336 32.138 32.500 -0.044 0.000 0.713 34 K HN 0.397 nan 8.250 nan 0.000 0.442 35 L N 0.224 121.389 121.223 -0.097 0.000 2.056 35 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 35 L C 1.865 178.674 176.870 -0.103 0.000 1.078 35 L CA 1.595 56.318 54.840 -0.196 0.000 0.749 35 L CB -0.355 41.612 42.059 -0.153 0.000 0.901 35 L HN 0.011 nan 8.230 nan 0.000 0.433 36 F N -0.960 118.904 119.950 -0.143 0.000 2.171 36 F HA -0.126 4.400 4.527 -0.001 0.000 0.300 36 F C 2.526 178.317 175.800 -0.016 0.000 1.090 36 F CA 1.120 59.100 58.000 -0.033 0.000 1.293 36 F CB -1.316 37.691 39.000 0.013 0.000 1.013 36 F HN -0.101 nan 8.300 nan 0.000 0.486 37 V N 0.096 120.104 119.914 0.157 0.000 2.295 37 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 37 V C 2.626 178.751 176.094 0.052 0.000 1.049 37 V CA 1.972 64.322 62.300 0.084 0.000 1.024 37 V CB -0.634 31.221 31.823 0.053 0.000 0.648 37 V HN 0.216 nan 8.190 nan 0.000 0.447 38 R N -0.946 119.548 120.500 -0.010 0.000 2.127 38 R HA -0.196 4.144 4.340 -0.001 0.000 0.238 38 R C 1.944 178.305 176.300 0.102 0.000 1.134 38 R CA 1.764 57.849 56.100 -0.026 0.000 0.975 38 R CB -0.171 30.034 30.300 -0.159 0.000 0.865 38 R HN 0.514 nan 8.270 nan 0.000 0.447 39 Y N -0.565 119.763 120.300 0.046 0.000 2.471 39 Y HA 0.243 4.792 4.550 -0.001 0.000 0.286 39 Y C 1.461 177.348 175.900 -0.021 0.000 1.188 39 Y CA 0.284 58.387 58.100 0.004 0.000 1.286 39 Y CB 0.272 38.719 38.460 -0.021 0.000 1.072 39 Y HN 0.396 nan 8.280 nan 0.000 0.517 40 G N -0.604 108.279 108.800 0.138 0.000 2.141 40 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.231 40 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.231 40 G C 0.410 175.326 174.900 0.027 0.000 0.984 40 G CA -0.021 45.117 45.100 0.064 0.000 0.660 40 G HN 0.617 nan 8.290 nan 0.000 0.525 41 A N -0.208 122.633 122.820 0.035 0.000 2.286 41 A HA 0.743 5.063 4.320 -0.001 0.000 0.286 41 A C 0.310 177.892 177.584 -0.003 0.000 1.097 41 A CA -0.238 51.796 52.037 -0.005 0.000 0.821 41 A CB 0.672 19.665 19.000 -0.012 0.000 1.076 41 A HN 0.188 nan 8.150 nan 0.000 0.490 42 K N 0.943 121.296 120.400 -0.079 0.000 2.183 42 K HA 0.529 4.848 4.320 -0.001 0.000 0.274 42 K C -0.521 176.017 176.600 -0.104 0.000 1.009 42 K CA -0.414 55.773 56.287 -0.167 0.000 0.888 42 K CB 1.149 33.364 32.500 -0.474 0.000 1.078 42 K HN 0.753 nan 8.250 nan 0.000 0.459 43 V N -0.960 118.952 119.914 -0.004 0.000 2.735 43 V HA 0.632 4.752 4.120 -0.001 0.000 0.310 43 V C -0.454 175.702 176.094 0.103 0.000 1.061 43 V CA -1.048 61.301 62.300 0.082 0.000 0.913 43 V CB 2.148 34.055 31.823 0.141 0.000 1.005 43 V HN 0.288 nan 8.190 nan 0.000 0.428 44 V N 5.586 125.564 119.914 0.107 0.000 2.350 44 V HA 0.468 4.587 4.120 -0.001 0.000 0.285 44 V C 0.140 176.262 176.094 0.047 0.000 1.014 44 V CA -0.328 62.026 62.300 0.090 0.000 0.831 44 V CB 1.237 33.110 31.823 0.084 0.000 1.000 44 V HN 0.814 nan 8.190 nan 0.000 0.433 45 I N 4.109 124.720 120.570 0.067 0.000 2.519 45 I HA 0.610 4.780 4.170 -0.001 0.000 0.287 45 I C 0.549 176.604 176.117 -0.103 0.000 1.047 45 I CA 0.107 61.455 61.300 0.080 0.000 1.381 45 I CB 1.434 39.595 38.000 0.268 0.000 1.417 45 I HN 0.689 nan 8.210 nan 0.000 0.540 46 A N 5.512 128.249 122.820 -0.138 0.000 2.422 46 A HA 0.729 5.048 4.320 -0.001 0.000 0.302 46 A C -1.165 176.335 177.584 -0.139 0.000 1.041 46 A CA -0.425 51.403 52.037 -0.348 0.000 0.708 46 A CB 1.828 20.669 19.000 -0.265 0.000 1.257 46 A HN 0.690 nan 8.150 nan 0.000 0.414 47 D N 0.777 121.093 120.400 -0.139 0.000 2.653 47 D HA 0.234 4.873 4.640 -0.001 0.000 0.258 47 D C 0.859 177.141 176.300 -0.031 0.000 1.252 47 D CA -0.378 53.653 54.000 0.051 0.000 0.777 47 D CB 1.350 42.310 40.800 0.266 0.000 1.339 47 D HN 0.338 nan 8.370 nan 0.000 0.422 48 I N -0.673 119.842 120.570 -0.092 0.000 2.617 48 I HA 0.174 4.344 4.170 -0.001 0.000 0.256 48 I C 1.075 177.307 176.117 0.192 0.000 1.167 48 I CA 0.500 61.724 61.300 -0.125 0.000 1.469 48 I CB -1.553 36.437 38.000 -0.018 0.000 1.098 48 I HN 0.266 nan 8.210 nan 0.000 0.436 49 A N 2.643 125.550 122.820 0.145 0.000 2.797 49 A HA 0.073 4.392 4.320 -0.001 0.000 0.296 49 A C 1.122 178.904 177.584 0.331 0.000 1.580 49 A CA -0.044 52.052 52.037 0.098 0.000 1.277 49 A CB -0.538 18.409 19.000 -0.089 0.000 1.101 49 A HN 0.343 nan 8.150 nan 0.000 0.562 50 D N 1.755 122.448 120.400 0.488 0.000 2.077 50 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 50 D C 1.371 177.755 176.300 0.141 0.000 0.986 50 D CA 1.856 56.163 54.000 0.512 0.000 0.829 50 D CB 0.049 41.135 40.800 0.477 0.000 0.983 50 D HN 0.564 nan 8.370 nan 0.000 0.453 51 D N -1.855 118.578 120.400 0.056 0.000 2.224 51 D HA -0.112 4.527 4.640 -0.001 0.000 0.205 51 D C 1.637 177.745 176.300 -0.320 0.000 0.965 51 D CA 0.999 54.876 54.000 -0.205 0.000 0.852 51 D CB -0.090 40.524 40.800 -0.309 0.000 0.947 51 D HN 0.358 nan 8.370 nan 0.000 0.494 52 H N -1.414 117.563 119.070 -0.154 0.000 2.428 52 H HA 0.214 4.770 4.556 -0.001 0.000 0.296 52 H C 2.107 177.275 175.328 -0.267 0.000 1.062 52 H CA 1.323 57.277 56.048 -0.157 0.000 1.350 52 H CB -0.460 29.251 29.762 -0.086 0.000 1.403 52 H HN 0.192 nan 8.280 nan 0.000 0.533 53 G N 0.385 108.968 108.800 -0.361 0.000 2.539 53 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.215 53 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.215 53 G C 1.428 175.692 174.900 -1.060 0.000 1.141 53 G CA 0.388 45.043 45.100 -0.742 0.000 0.806 53 G HN 0.557 nan 8.290 nan 0.000 0.533 54 Q N 0.207 119.365 119.800 -1.070 0.000 2.432 54 Q HA 0.186 4.526 4.340 -0.001 0.000 0.205 54 Q C 2.087 177.942 176.000 -0.241 0.000 0.945 54 Q CA 0.794 56.282 55.803 -0.526 0.000 0.924 54 Q CB -0.114 28.465 28.738 -0.265 0.000 1.016 54 Q HN 0.423 nan 8.270 nan 0.000 0.503 55 K N 1.068 121.321 120.400 -0.246 0.000 2.062 55 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 55 K C 1.911 178.442 176.600 -0.114 0.000 1.051 55 K CA 1.133 57.330 56.287 -0.149 0.000 0.941 55 K CB 0.123 32.534 32.500 -0.148 0.000 0.719 55 K HN 0.118 nan 8.250 nan 0.000 0.440 56 V N 0.931 120.762 119.914 -0.138 0.000 2.358 56 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 56 V C 2.511 178.571 176.094 -0.056 0.000 1.047 56 V CA 1.695 63.942 62.300 -0.088 0.000 1.035 56 V CB -0.327 31.441 31.823 -0.093 0.000 0.658 56 V HN 0.590 nan 8.190 nan 0.000 0.452 57 C N 0.796 120.059 119.300 -0.061 0.000 2.435 57 C HA -0.055 4.405 4.460 -0.001 0.000 0.279 57 C C 1.769 176.762 174.990 0.004 0.000 1.321 57 C CA 0.775 59.798 59.018 0.008 0.000 1.752 57 C CB -1.449 26.330 27.740 0.065 0.000 1.959 57 C HN 0.625 nan 8.230 nan 0.000 0.500 58 N N 1.131 119.817 118.700 -0.023 0.000 2.968 58 N HA 0.171 4.910 4.740 -0.001 0.000 0.271 58 N C 0.137 175.634 175.510 -0.021 0.000 1.174 58 N CA 0.403 53.442 53.050 -0.018 0.000 1.096 58 N CB -0.830 37.640 38.487 -0.030 0.000 1.403 58 N HN 0.791 nan 8.380 nan 0.000 0.522 59 N N 1.672 120.365 118.700 -0.010 0.000 2.508 59 N HA -0.064 4.676 4.740 -0.001 0.000 0.304 59 N C 0.682 176.190 175.510 -0.004 0.000 0.698 59 N CA 0.034 53.077 53.050 -0.011 0.000 0.794 59 N CB -0.489 37.987 38.487 -0.019 0.000 2.379 59 N HN 0.133 nan 8.380 nan 0.000 1.282 60 I N 1.739 122.309 120.570 -0.000 0.000 2.113 60 I HA 0.059 4.229 4.170 -0.001 0.000 0.238 60 I C 1.481 177.606 176.117 0.013 0.000 1.070 60 I CA 1.856 63.159 61.300 0.006 0.000 1.332 60 I CB -0.405 37.602 38.000 0.012 0.000 1.044 60 I HN 0.347 nan 8.210 nan 0.000 0.402 61 G N -0.651 108.163 108.800 0.022 0.000 2.619 61 G HA2 0.430 4.390 3.960 -0.001 0.000 0.305 61 G HA3 0.430 4.390 3.960 -0.001 0.000 0.305 61 G C -1.118 173.801 174.900 0.031 0.000 1.330 61 G CA -0.059 45.057 45.100 0.026 0.000 0.789 61 G HN 0.226 nan 8.290 nan 0.000 0.487 62 S N -0.257 115.463 115.700 0.033 0.000 2.601 62 S HA 0.462 4.931 4.470 -0.001 0.000 0.271 62 S C -1.824 172.804 174.600 0.047 0.000 1.305 62 S CA -0.885 57.336 58.200 0.035 0.000 1.022 62 S CB 1.980 65.198 63.200 0.030 0.000 0.940 62 S HN 0.242 nan 8.310 nan 0.000 0.525 63 P HA -0.078 nan 4.420 nan 0.000 0.225 63 P C 0.750 178.093 177.300 0.073 0.000 1.148 63 P CA 0.996 64.131 63.100 0.059 0.000 0.779 63 P CB -0.116 31.611 31.700 0.046 0.000 0.780 64 D N -0.716 119.725 120.400 0.068 0.000 2.277 64 D HA -0.085 4.555 4.640 -0.001 0.000 0.208 64 D C 1.509 177.878 176.300 0.114 0.000 0.962 64 D CA 1.074 55.125 54.000 0.086 0.000 0.865 64 D CB -0.766 40.071 40.800 0.062 0.000 0.939 64 D HN 0.230 nan 8.370 nan 0.000 0.510 65 V N -2.243 117.723 119.914 0.088 0.000 3.570 65 V HA 0.418 4.537 4.120 -0.001 0.000 0.257 65 V C 0.912 177.051 176.094 0.075 0.000 1.272 65 V CA -0.432 61.908 62.300 0.066 0.000 1.079 65 V CB 0.143 31.992 31.823 0.042 0.000 0.829 65 V HN 0.114 nan 8.190 nan 0.000 0.454 66 I N 1.608 122.233 120.570 0.092 0.000 2.686 66 I HA 0.732 4.901 4.170 -0.001 0.000 0.295 66 I C -0.706 175.483 176.117 0.119 0.000 1.114 66 I CA -0.105 61.256 61.300 0.103 0.000 1.038 66 I CB 2.238 40.288 38.000 0.083 0.000 1.238 66 I HN 0.386 nan 8.210 nan 0.000 0.420 67 S N 5.462 121.245 115.700 0.139 0.000 2.618 67 S HA 0.642 5.112 4.470 -0.001 0.000 0.277 67 S C -1.251 173.457 174.600 0.180 0.000 1.138 67 S CA -0.682 57.604 58.200 0.144 0.000 0.844 67 S CB 1.989 65.257 63.200 0.114 0.000 1.127 67 S HN 0.526 nan 8.310 nan 0.000 0.474 68 F N 1.786 121.758 119.950 0.037 0.000 2.493 68 F HA 0.705 5.231 4.527 -0.001 0.000 0.329 68 F C -0.662 175.158 175.800 0.034 0.000 1.126 68 F CA -0.751 57.267 58.000 0.031 0.000 0.937 68 F CB 1.833 40.851 39.000 0.030 0.000 1.146 68 F HN 0.765 nan 8.300 nan 0.000 0.442 69 V N 4.827 124.288 119.914 -0.756 0.000 2.680 69 V HA 0.491 4.611 4.120 -0.001 0.000 0.309 69 V C -1.170 174.412 176.094 -0.852 0.000 1.052 69 V CA -0.633 61.337 62.300 -0.550 0.000 0.908 69 V CB 1.357 33.032 31.823 -0.246 0.000 1.001 69 V HN 0.938 nan 8.190 nan 0.000 0.431 70 H N 4.668 123.464 119.070 -0.458 0.000 2.886 70 H HA 0.577 5.132 4.556 -0.001 0.000 0.329 70 H C -0.382 174.835 175.328 -0.184 0.000 1.044 70 H CA 0.999 56.913 56.048 -0.222 0.000 1.456 70 H CB 0.693 30.464 29.762 0.015 0.000 1.464 70 H HN 1.053 nan 8.280 nan 0.000 0.573 71 C N 6.272 125.179 119.300 -0.654 0.000 2.832 71 C HA 0.193 4.653 4.460 -0.001 0.000 0.383 71 C C -1.318 173.445 174.990 -0.378 0.000 1.046 71 C CA -0.895 57.891 59.018 -0.388 0.000 1.242 71 C CB 0.409 27.989 27.740 -0.268 0.000 1.693 71 C HN 0.967 nan 8.230 nan 0.000 0.497 72 D N 3.371 123.639 120.400 -0.220 0.000 2.359 72 D HA 0.240 4.880 4.640 -0.001 0.000 0.230 72 D C 1.258 177.528 176.300 -0.051 0.000 1.118 72 D CA -0.173 53.770 54.000 -0.095 0.000 0.844 72 D CB 1.687 42.494 40.800 0.012 0.000 1.059 72 D HN 0.646 nan 8.370 nan 0.000 0.493 73 V N 2.041 121.926 119.914 -0.047 0.000 3.241 73 V HA -0.075 4.045 4.120 -0.001 0.000 0.269 73 V C 1.598 177.704 176.094 0.020 0.000 1.151 73 V CA 1.708 63.990 62.300 -0.031 0.000 1.158 73 V CB -1.350 30.454 31.823 -0.032 0.000 0.764 73 V HN 0.659 nan 8.190 nan 0.000 0.508 74 T N -2.853 111.756 114.554 0.092 0.000 3.107 74 T HA 0.237 4.587 4.350 -0.001 0.000 0.249 74 T C 0.546 175.411 174.700 0.276 0.000 1.096 74 T CA -0.084 62.162 62.100 0.244 0.000 1.012 74 T CB -0.333 68.676 68.868 0.235 0.000 0.977 74 T HN 0.573 nan 8.240 nan 0.000 0.527 75 K N 1.622 122.105 120.400 0.138 0.000 2.367 75 K HA 0.292 4.611 4.320 -0.001 0.000 0.263 75 K C 0.155 176.794 176.600 0.064 0.000 1.000 75 K CA -0.334 56.022 56.287 0.115 0.000 0.891 75 K CB 1.739 34.281 32.500 0.070 0.000 1.117 75 K HN 0.056 nan 8.250 nan 0.000 0.443 76 D N 2.790 123.255 120.400 0.109 0.000 2.149 76 D HA -0.212 4.428 4.640 -0.001 0.000 0.198 76 D C 0.834 177.108 176.300 -0.042 0.000 0.990 76 D CA 1.829 55.873 54.000 0.074 0.000 0.839 76 D CB 0.574 41.478 40.800 0.173 0.000 0.948 76 D HN 0.548 nan 8.370 nan 0.000 0.460 77 E N 0.344 120.540 120.200 -0.006 0.000 2.110 77 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 77 E C 1.639 178.194 176.600 -0.075 0.000 0.988 77 E CA 1.303 57.683 56.400 -0.034 0.000 0.804 77 E CB -0.211 29.492 29.700 0.004 0.000 0.745 77 E HN 0.391 nan 8.360 nan 0.000 0.458 78 D N 0.016 120.381 120.400 -0.058 0.000 2.117 78 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 78 D C 1.917 178.127 176.300 -0.149 0.000 0.982 78 D CA 0.847 54.804 54.000 -0.073 0.000 0.828 78 D CB -0.151 40.624 40.800 -0.042 0.000 0.967 78 D HN 0.042 nan 8.370 nan 0.000 0.464 79 V N 0.486 120.276 119.914 -0.207 0.000 2.427 79 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 79 V C 2.421 178.224 176.094 -0.486 0.000 1.051 79 V CA 1.359 63.484 62.300 -0.292 0.000 1.048 79 V CB -0.437 31.234 31.823 -0.254 0.000 0.666 79 V HN 0.095 nan 8.190 nan 0.000 0.456 80 R N 1.319 121.411 120.500 -0.679 0.000 2.091 80 R HA -0.254 4.086 4.340 -0.001 0.000 0.238 80 R C 2.243 178.406 176.300 -0.228 0.000 1.136 80 R CA 2.305 58.078 56.100 -0.546 0.000 0.959 80 R CB -0.489 29.619 30.300 -0.320 0.000 0.856 80 R HN 0.755 nan 8.270 nan 0.000 0.437 81 N N 0.211 118.807 118.700 -0.172 0.000 2.043 81 N HA -0.239 4.501 4.740 -0.001 0.000 0.193 81 N C 1.776 177.223 175.510 -0.104 0.000 1.037 81 N CA 1.705 54.692 53.050 -0.105 0.000 0.851 81 N CB -0.418 38.022 38.487 -0.079 0.000 1.027 81 N HN 0.265 nan 8.380 nan 0.000 0.422 82 L N 0.165 121.311 121.223 -0.129 0.000 2.012 82 L HA -0.058 4.282 4.340 -0.001 0.000 0.210 82 L C 2.112 178.932 176.870 -0.083 0.000 1.073 82 L CA 1.478 56.248 54.840 -0.117 0.000 0.748 82 L CB -0.732 41.245 42.059 -0.136 0.000 0.891 82 L HN 0.226 nan 8.230 nan 0.000 0.431 83 V N -0.342 119.521 119.914 -0.086 0.000 2.323 83 V HA -0.204 3.916 4.120 -0.001 0.000 0.244 83 V C 2.217 178.295 176.094 -0.028 0.000 1.041 83 V CA 1.756 64.032 62.300 -0.039 0.000 1.025 83 V CB -0.704 31.112 31.823 -0.012 0.000 0.656 83 V HN 0.417 nan 8.190 nan 0.000 0.451 84 D N -0.098 120.278 120.400 -0.040 0.000 2.144 84 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 84 D C 2.261 178.540 176.300 -0.036 0.000 0.984 84 D CA 1.685 55.667 54.000 -0.030 0.000 0.834 84 D CB -0.354 40.427 40.800 -0.032 0.000 0.955 84 D HN 0.357 nan 8.370 nan 0.000 0.465 85 T N -0.102 114.424 114.554 -0.047 0.000 2.821 85 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 85 T C 1.952 176.617 174.700 -0.058 0.000 1.046 85 T CA 1.510 63.577 62.100 -0.055 0.000 1.139 85 T CB -0.335 68.497 68.868 -0.060 0.000 0.871 85 T HN 0.162 nan 8.240 nan 0.000 0.454 86 T N 2.343 116.882 114.554 -0.025 0.000 2.777 86 T HA 0.016 4.366 4.350 -0.001 0.000 0.266 86 T C 1.908 176.623 174.700 0.025 0.000 1.040 86 T CA 0.638 62.755 62.100 0.027 0.000 1.141 86 T CB -0.190 68.719 68.868 0.068 0.000 0.868 86 T HN 0.199 nan 8.240 nan 0.000 0.444 87 I N 1.755 122.330 120.570 0.008 0.000 2.252 87 I HA -0.068 4.102 4.170 -0.001 0.000 0.245 87 I C 2.899 179.006 176.117 -0.018 0.000 1.102 87 I CA 0.927 62.232 61.300 0.008 0.000 1.385 87 I CB -1.626 36.374 38.000 0.000 0.000 1.064 87 I HN 0.177 nan 8.210 nan 0.000 0.414 88 A N 1.069 123.865 122.820 -0.041 0.000 1.877 88 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 88 A C 2.384 179.911 177.584 -0.094 0.000 1.186 88 A CA 1.596 53.600 52.037 -0.055 0.000 0.620 88 A CB -0.462 18.506 19.000 -0.054 0.000 0.822 88 A HN 0.357 nan 8.150 nan 0.000 0.443 89 K N -1.574 118.721 120.400 -0.175 0.000 2.025 89 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 89 K C 1.565 177.947 176.600 -0.363 0.000 1.049 89 K CA 1.480 57.554 56.287 -0.354 0.000 0.933 89 K CB -0.192 31.900 32.500 -0.679 0.000 0.714 89 K HN 0.598 nan 8.250 nan 0.000 0.438 90 H N -2.057 117.014 119.070 0.002 0.000 2.827 90 H HA 0.185 4.740 4.556 -0.001 0.000 0.269 90 H C 1.322 176.650 175.328 -0.000 0.000 1.031 90 H CA 0.789 56.839 56.048 0.004 0.000 1.202 90 H CB 1.522 31.289 29.762 0.008 0.000 1.511 90 H HN 0.490 nan 8.280 nan 0.000 0.517 91 G N 1.679 110.526 108.800 0.078 0.000 2.284 91 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.247 91 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.247 91 G C 0.430 175.352 174.900 0.038 0.000 1.012 91 G CA 0.680 45.806 45.100 0.044 0.000 0.618 91 G HN 0.566 nan 8.290 nan 0.000 0.521 92 K N -1.584 118.849 120.400 0.055 0.000 2.578 92 K HA 0.795 5.115 4.320 -0.001 0.000 0.287 92 K C -1.884 174.738 176.600 0.036 0.000 1.010 92 K CA -1.275 55.030 56.287 0.030 0.000 0.889 92 K CB 1.783 34.292 32.500 0.015 0.000 1.514 92 K HN 0.672 nan 8.250 nan 0.000 0.424 93 L N 1.899 123.130 121.223 0.014 0.000 2.406 93 L HA 0.378 4.717 4.340 -0.001 0.000 0.270 93 L C -0.425 176.440 176.870 -0.009 0.000 0.982 93 L CA 0.014 54.860 54.840 0.010 0.000 0.843 93 L CB 1.575 43.640 42.059 0.010 0.000 1.225 93 L HN 0.820 nan 8.230 nan 0.000 0.412 94 D N 4.501 124.890 120.400 -0.017 0.000 2.216 94 D HA 0.207 4.846 4.640 -0.001 0.000 0.208 94 D C 0.111 176.387 176.300 -0.039 0.000 0.960 94 D CA 1.248 55.226 54.000 -0.037 0.000 0.861 94 D CB 0.978 41.744 40.800 -0.057 0.000 0.985 94 D HN 0.348 nan 8.370 nan 0.000 0.493 95 I N 0.874 121.437 120.570 -0.012 0.000 2.533 95 I HA 0.238 4.407 4.170 -0.001 0.000 0.290 95 I C -0.938 175.217 176.117 0.064 0.000 1.056 95 I CA -0.809 60.500 61.300 0.016 0.000 1.057 95 I CB 2.455 40.473 38.000 0.030 0.000 1.240 95 I HN -0.231 nan 8.210 nan 0.000 0.423 96 M N 7.672 127.296 119.600 0.041 0.000 2.134 96 M HA 0.469 4.949 4.480 -0.001 0.000 0.310 96 M C -1.940 174.428 176.300 0.114 0.000 0.966 96 M CA -0.452 54.877 55.300 0.049 0.000 0.922 96 M CB 1.185 33.764 32.600 -0.035 0.000 1.537 96 M HN 0.383 nan 8.290 nan 0.000 0.424 97 F N 4.786 124.726 119.950 -0.015 0.000 2.308 97 F HA 0.723 5.249 4.527 -0.001 0.000 0.370 97 F C 0.291 176.074 175.800 -0.028 0.000 1.100 97 F CA -1.599 56.388 58.000 -0.022 0.000 1.108 97 F CB 0.619 39.623 39.000 0.007 0.000 1.293 97 F HN 0.719 nan 8.300 nan 0.000 0.478 98 G N 5.379 114.198 108.800 0.032 0.000 2.621 98 G HA2 0.021 3.981 3.960 -0.001 0.000 0.306 98 G HA3 0.021 3.981 3.960 -0.001 0.000 0.306 98 G C 0.174 174.988 174.900 -0.144 0.000 0.893 98 G CA -0.509 44.578 45.100 -0.021 0.000 1.486 98 G HN 0.794 nan 8.290 nan 0.000 0.477 99 N N 2.745 121.164 118.700 -0.467 0.000 2.699 99 N HA 0.203 4.943 4.740 -0.001 0.000 0.317 99 N C -0.888 174.489 175.510 -0.222 0.000 1.661 99 N CA -0.209 52.529 53.050 -0.520 0.000 0.979 99 N CB 0.767 38.545 38.487 -1.181 0.000 1.329 99 N HN 0.103 nan 8.380 nan 0.000 0.497 100 V N 0.322 120.182 119.914 -0.089 0.000 2.487 100 V HA 0.760 4.880 4.120 -0.001 0.000 0.298 100 V C 0.278 176.375 176.094 0.005 0.000 1.028 100 V CA -0.714 61.561 62.300 -0.043 0.000 0.860 100 V CB 1.581 33.383 31.823 -0.036 0.000 0.991 100 V HN 0.348 nan 8.190 nan 0.000 0.427 101 G N 3.103 111.919 108.800 0.027 0.000 2.753 101 G HA2 0.681 4.640 3.960 -0.001 0.000 0.297 101 G HA3 0.681 4.640 3.960 -0.001 0.000 0.297 101 G C -1.286 173.671 174.900 0.095 0.000 1.430 101 G CA -0.400 44.750 45.100 0.084 0.000 1.040 101 G HN 0.981 nan 8.290 nan 0.000 0.530 102 V N -0.040 119.942 119.914 0.113 0.000 2.864 102 V HA 0.844 4.963 4.120 -0.001 0.000 0.314 102 V C -0.483 175.677 176.094 0.110 0.000 1.073 102 V CA -1.301 61.040 62.300 0.069 0.000 0.956 102 V CB 1.714 33.554 31.823 0.029 0.000 1.023 102 V HN 0.564 nan 8.190 nan 0.000 0.435 103 L N 2.358 123.565 121.223 -0.027 0.000 2.421 103 L HA 0.541 4.881 4.340 -0.001 0.000 0.263 103 L C 0.972 177.819 176.870 -0.037 0.000 1.122 103 L CA 0.655 55.424 54.840 -0.118 0.000 0.804 103 L CB 1.428 43.355 42.059 -0.219 0.000 1.150 103 L HN 1.078 nan 8.230 nan 0.000 0.457 104 S N -0.199 115.485 115.700 -0.026 0.000 2.568 104 S HA 0.126 4.596 4.470 -0.001 0.000 0.282 104 S C 0.840 175.428 174.600 -0.020 0.000 1.338 104 S CA 0.226 58.422 58.200 -0.005 0.000 1.045 104 S CB 0.328 63.538 63.200 0.017 0.000 0.873 104 S HN 0.771 nan 8.310 nan 0.000 0.516 105 T N 0.367 114.917 114.554 -0.007 0.000 3.176 105 T HA 0.317 4.667 4.350 -0.001 0.000 0.263 105 T C 0.430 175.129 174.700 -0.001 0.000 1.021 105 T CA 0.027 62.119 62.100 -0.013 0.000 0.905 105 T CB -0.577 68.282 68.868 -0.014 0.000 1.057 105 T HN 0.709 nan 8.240 nan 0.000 0.558 106 T N -0.907 113.656 114.554 0.015 0.000 2.926 106 T HA 0.729 5.078 4.350 -0.001 0.000 0.289 106 T C -3.168 171.553 174.700 0.036 0.000 1.054 106 T CA -2.091 60.024 62.100 0.025 0.000 1.015 106 T CB 1.156 70.048 68.868 0.040 0.000 1.167 106 T HN -0.141 nan 8.240 nan 0.000 0.526 107 P HA 0.154 nan 4.420 nan 0.000 0.272 107 P C 0.085 177.443 177.300 0.097 0.000 1.230 107 P CA -0.507 62.634 63.100 0.068 0.000 0.788 107 P CB 0.235 31.972 31.700 0.062 0.000 0.949 108 Y N 1.598 121.886 120.300 -0.019 0.000 2.128 108 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 108 Y C 1.335 177.236 175.900 0.002 0.000 1.154 108 Y CA 1.573 59.638 58.100 -0.060 0.000 1.149 108 Y CB -0.623 37.797 38.460 -0.068 0.000 0.976 108 Y HN 0.273 nan 8.280 nan 0.000 0.505 109 S N 0.527 116.171 115.700 -0.093 0.000 2.563 109 S HA -0.080 4.390 4.470 -0.001 0.000 0.294 109 S C 1.329 175.903 174.600 -0.043 0.000 1.279 109 S CA 0.097 58.218 58.200 -0.132 0.000 1.069 109 S CB -0.050 63.152 63.200 0.004 0.000 0.828 109 S HN 0.488 nan 8.310 nan 0.000 0.497 110 I N 6.057 126.621 120.570 -0.010 0.000 2.399 110 I HA -0.165 4.005 4.170 -0.001 0.000 0.254 110 I C 1.672 177.777 176.117 -0.020 0.000 1.146 110 I CA 1.594 62.889 61.300 -0.009 0.000 1.412 110 I CB -0.235 37.658 38.000 -0.177 0.000 1.076 110 I HN 0.810 nan 8.210 nan 0.000 0.432 111 L N -0.403 120.807 121.223 -0.021 0.000 2.217 111 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 111 L C 1.853 178.725 176.870 0.003 0.000 1.107 111 L CA 1.184 56.017 54.840 -0.012 0.000 0.783 111 L CB -0.537 41.517 42.059 -0.008 0.000 0.919 111 L HN 0.298 nan 8.230 nan 0.000 0.442 112 E N -0.397 119.812 120.200 0.015 0.000 2.489 112 E HA 0.135 4.485 4.350 -0.001 0.000 0.204 112 E C 2.098 178.720 176.600 0.037 0.000 1.006 112 E CA 0.449 56.863 56.400 0.024 0.000 0.936 112 E CB 0.291 30.009 29.700 0.030 0.000 1.002 112 E HN 0.343 nan 8.360 nan 0.000 0.488 113 A N 1.925 124.775 122.820 0.051 0.000 1.917 113 A HA 0.014 4.334 4.320 -0.001 0.000 0.219 113 A C 1.475 179.114 177.584 0.092 0.000 1.182 113 A CA 1.417 53.506 52.037 0.087 0.000 0.633 113 A CB -0.809 18.276 19.000 0.143 0.000 0.819 113 A HN 0.338 nan 8.150 nan 0.000 0.448 114 G N -1.326 107.515 108.800 0.069 0.000 3.402 114 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.686 114 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.686 114 G C 0.019 174.984 174.900 0.108 0.000 0.983 114 G CA 0.114 45.256 45.100 0.069 0.000 0.821 114 G HN 0.506 nan 8.290 nan 0.000 0.500 115 N N 0.786 119.525 118.700 0.066 0.000 2.142 115 N HA -0.103 4.637 4.740 -0.001 0.000 0.186 115 N C 1.799 177.373 175.510 0.106 0.000 1.023 115 N CA 1.221 54.309 53.050 0.064 0.000 0.852 115 N CB 0.048 38.539 38.487 0.006 0.000 0.998 115 N HN 0.579 nan 8.380 nan 0.000 0.424 116 E N 1.056 121.300 120.200 0.074 0.000 2.107 116 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 116 E C 1.307 177.956 176.600 0.081 0.000 0.982 116 E CA 0.853 57.293 56.400 0.067 0.000 0.809 116 E CB -0.313 29.411 29.700 0.039 0.000 0.756 116 E HN 0.420 nan 8.360 nan 0.000 0.459 117 D N -0.192 120.260 120.400 0.086 0.000 2.117 117 D HA -0.181 4.459 4.640 -0.001 0.000 0.197 117 D C 1.829 178.184 176.300 0.091 0.000 0.987 117 D CA 0.709 54.753 54.000 0.073 0.000 0.829 117 D CB -0.173 40.667 40.800 0.066 0.000 0.961 117 D HN 0.057 nan 8.370 nan 0.000 0.460 118 F N 1.203 121.166 119.950 0.021 0.000 2.069 118 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 118 F C 2.136 177.946 175.800 0.017 0.000 1.113 118 F CA 1.531 59.546 58.000 0.025 0.000 1.214 118 F CB -0.125 38.885 39.000 0.017 0.000 0.978 118 F HN -0.139 nan 8.300 nan 0.000 0.474 119 K N -0.285 120.282 120.400 0.279 0.000 2.063 119 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 119 K C 2.347 178.979 176.600 0.053 0.000 1.048 119 K CA 1.579 57.962 56.287 0.160 0.000 0.928 119 K CB -0.292 32.277 32.500 0.114 0.000 0.713 119 K HN 0.240 nan 8.250 nan 0.000 0.442 120 R N 0.912 121.434 120.500 0.037 0.000 2.073 120 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 120 R C 2.035 178.333 176.300 -0.002 0.000 1.134 120 R CA 1.417 57.528 56.100 0.018 0.000 0.952 120 R CB -0.232 30.081 30.300 0.020 0.000 0.850 120 R HN -0.017 nan 8.270 nan 0.000 0.433 121 V N 1.538 121.429 119.914 -0.038 0.000 2.407 121 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 121 V C 2.479 178.522 176.094 -0.084 0.000 1.055 121 V CA 2.013 64.280 62.300 -0.056 0.000 1.049 121 V CB -0.476 31.297 31.823 -0.083 0.000 0.662 121 V HN 0.454 nan 8.190 nan 0.000 0.455 122 M N 0.627 120.143 119.600 -0.139 0.000 2.086 122 M HA -0.216 4.264 4.480 -0.001 0.000 0.261 122 M C 1.918 178.221 176.300 0.006 0.000 1.067 122 M CA 2.487 57.727 55.300 -0.099 0.000 1.116 122 M CB -0.392 32.158 32.600 -0.083 0.000 1.348 122 M HN 0.374 nan 8.290 nan 0.000 0.407 123 D N -0.089 120.330 120.400 0.031 0.000 2.117 123 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 123 D C 1.710 178.103 176.300 0.156 0.000 0.987 123 D CA 1.767 55.825 54.000 0.096 0.000 0.829 123 D CB -0.139 40.685 40.800 0.041 0.000 0.961 123 D HN 0.541 nan 8.370 nan 0.000 0.460 124 I N -0.051 120.569 120.570 0.083 0.000 2.235 124 I HA -0.170 4.000 4.170 -0.001 0.000 0.241 124 I C 1.841 177.988 176.117 0.050 0.000 1.085 124 I CA 0.717 62.061 61.300 0.072 0.000 1.378 124 I CB -0.274 37.751 38.000 0.042 0.000 1.076 124 I HN -0.019 nan 8.210 nan 0.000 0.415 125 N N 0.136 118.847 118.700 0.018 0.000 2.270 125 N HA -0.080 4.659 4.740 -0.001 0.000 0.181 125 N C 1.595 177.083 175.510 -0.036 0.000 1.016 125 N CA 1.115 54.155 53.050 -0.018 0.000 0.870 125 N CB -0.031 38.421 38.487 -0.059 0.000 0.979 125 N HN 0.189 nan 8.380 nan 0.000 0.431 126 V N -0.998 118.912 119.914 -0.007 0.000 2.743 126 V HA 0.015 4.135 4.120 -0.001 0.000 0.237 126 V C 1.699 177.838 176.094 0.076 0.000 1.113 126 V CA 0.237 62.531 62.300 -0.011 0.000 1.141 126 V CB -0.736 31.075 31.823 -0.020 0.000 0.873 126 V HN 0.096 nan 8.190 nan 0.000 0.486 127 Y N 2.633 122.943 120.300 0.017 0.000 2.224 127 Y HA -0.036 4.513 4.550 -0.000 0.000 0.289 127 Y C 2.271 178.269 175.900 0.164 0.000 1.146 127 Y CA 1.725 59.876 58.100 0.086 0.000 1.182 127 Y CB -0.722 37.766 38.460 0.048 0.000 0.983 127 Y HN 0.189 nan 8.280 nan 0.000 0.524 128 G N -0.090 108.747 108.800 0.061 0.000 2.440 128 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 128 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 128 G C 1.825 176.723 174.900 -0.003 0.000 1.154 128 G CA 1.014 46.108 45.100 -0.011 0.000 0.767 128 G HN 0.599 nan 8.290 nan 0.000 0.552 129 A N 0.427 123.270 122.820 0.038 0.000 1.898 129 A HA 0.078 4.398 4.320 -0.001 0.000 0.216 129 A C 2.159 179.852 177.584 0.182 0.000 1.181 129 A CA 1.577 53.679 52.037 0.108 0.000 0.620 129 A CB -0.557 18.368 19.000 -0.126 0.000 0.819 129 A HN 0.443 nan 8.150 nan 0.000 0.442 130 F N 0.717 120.626 119.950 -0.069 0.000 2.095 130 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 130 F C 1.871 177.622 175.800 -0.082 0.000 1.104 130 F CA 1.750 59.715 58.000 -0.059 0.000 1.232 130 F CB -0.304 38.632 39.000 -0.106 0.000 0.987 130 F HN 0.145 nan 8.300 nan 0.000 0.475 131 L N -0.655 120.439 121.223 -0.216 0.000 2.017 131 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 131 L C 2.462 179.284 176.870 -0.080 0.000 1.073 131 L CA 1.169 55.853 54.840 -0.261 0.000 0.745 131 L CB -0.889 41.045 42.059 -0.208 0.000 0.894 131 L HN 0.044 nan 8.230 nan 0.000 0.432 132 V N 0.126 120.028 119.914 -0.021 0.000 2.287 132 V HA -0.316 3.803 4.120 -0.001 0.000 0.248 132 V C 2.719 178.811 176.094 -0.002 0.000 1.053 132 V CA 1.954 64.264 62.300 0.017 0.000 1.027 132 V CB -0.767 31.083 31.823 0.046 0.000 0.646 132 V HN 0.500 nan 8.190 nan 0.000 0.447 133 A N -0.647 122.188 122.820 0.024 0.000 1.930 133 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 133 A C 2.330 179.831 177.584 -0.138 0.000 1.175 133 A CA 2.005 54.035 52.037 -0.012 0.000 0.627 133 A CB -0.446 18.681 19.000 0.212 0.000 0.815 133 A HN 0.529 nan 8.150 nan 0.000 0.443 134 K N -1.091 119.121 120.400 -0.312 0.000 2.026 134 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 134 K C 1.847 178.199 176.600 -0.414 0.000 1.048 134 K CA 1.872 57.877 56.287 -0.470 0.000 0.929 134 K CB -0.274 31.738 32.500 -0.814 0.000 0.713 134 K HN 0.666 nan 8.250 nan 0.000 0.439 135 H N -0.677 118.280 119.070 -0.190 0.000 2.428 135 H HA 0.054 4.610 4.556 -0.001 0.000 0.296 135 H C 1.826 177.090 175.328 -0.106 0.000 1.062 135 H CA 1.154 57.123 56.048 -0.131 0.000 1.350 135 H CB 0.106 29.799 29.762 -0.114 0.000 1.403 135 H HN 0.354 nan 8.280 nan 0.000 0.533 136 A N 0.904 123.712 122.820 -0.020 0.000 1.873 136 A HA -0.102 4.218 4.320 -0.001 0.000 0.215 136 A C 2.497 180.037 177.584 -0.072 0.000 1.186 136 A CA 1.459 53.472 52.037 -0.040 0.000 0.616 136 A CB -1.034 17.932 19.000 -0.057 0.000 0.823 136 A HN 0.457 nan 8.150 nan 0.000 0.442 137 A N -0.222 122.534 122.820 -0.107 0.000 1.902 137 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 137 A C 2.226 179.721 177.584 -0.148 0.000 1.181 137 A CA 1.795 53.758 52.037 -0.123 0.000 0.623 137 A CB -0.554 18.368 19.000 -0.131 0.000 0.818 137 A HN 0.570 nan 8.150 nan 0.000 0.443 138 R N -0.652 119.755 120.500 -0.154 0.000 2.103 138 R HA -0.143 4.197 4.340 -0.001 0.000 0.242 138 R C 1.769 178.009 176.300 -0.099 0.000 1.142 138 R CA 2.068 58.086 56.100 -0.137 0.000 0.960 138 R CB -0.365 29.855 30.300 -0.134 0.000 0.858 138 R HN 0.304 nan 8.270 nan 0.000 0.439 139 V N 0.174 120.046 119.914 -0.070 0.000 2.878 139 V HA -0.082 4.038 4.120 -0.001 0.000 0.250 139 V C 2.056 178.117 176.094 -0.055 0.000 1.075 139 V CA 1.326 63.598 62.300 -0.047 0.000 1.096 139 V CB 0.001 31.811 31.823 -0.021 0.000 0.724 139 V HN 0.376 nan 8.190 nan 0.000 0.467 140 M N -1.205 118.353 119.600 -0.069 0.000 2.357 140 M HA 0.055 4.534 4.480 -0.001 0.000 0.266 140 M C 2.057 178.307 176.300 -0.083 0.000 1.095 140 M CA 1.540 56.803 55.300 -0.063 0.000 1.156 140 M CB -0.181 32.386 32.600 -0.055 0.000 1.365 140 M HN 0.193 nan 8.290 nan 0.000 0.447 141 I N 0.608 121.086 120.570 -0.154 0.000 2.264 141 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 141 I C -0.699 175.311 176.117 -0.178 0.000 1.111 141 I CA 1.478 62.618 61.300 -0.267 0.000 1.382 141 I CB -1.540 36.135 38.000 -0.541 0.000 1.060 141 I HN 0.157 nan 8.210 nan 0.000 0.418 142 P HA -0.157 nan 4.420 nan 0.000 0.216 142 P C 1.264 178.545 177.300 -0.031 0.000 1.150 142 P CA 1.559 64.618 63.100 -0.068 0.000 0.837 142 P CB 0.010 31.676 31.700 -0.058 0.000 0.786 143 A N -1.256 121.547 122.820 -0.028 0.000 2.169 143 A HA 0.029 4.349 4.320 -0.001 0.000 0.212 143 A C 0.829 178.417 177.584 0.005 0.000 1.153 143 A CA 0.545 52.576 52.037 -0.010 0.000 0.756 143 A CB -0.800 18.191 19.000 -0.014 0.000 0.813 143 A HN -0.049 nan 8.150 nan 0.000 0.471 144 K N -0.899 119.513 120.400 0.020 0.000 3.035 144 K HA -0.163 4.157 4.320 -0.001 0.000 0.262 144 K C -0.800 175.821 176.600 0.036 0.000 1.024 144 K CA 1.375 57.699 56.287 0.061 0.000 0.748 144 K CB -1.579 30.963 32.500 0.070 0.000 1.247 144 K HN 0.738 nan 8.250 nan 0.000 0.482 145 K N -0.868 119.540 120.400 0.013 0.000 2.546 145 K HA 0.753 5.072 4.320 -0.001 0.000 0.264 145 K C -0.246 176.343 176.600 -0.019 0.000 0.937 145 K CA -0.750 55.533 56.287 -0.006 0.000 0.833 145 K CB 2.582 35.072 32.500 -0.015 0.000 1.378 145 K HN 0.209 nan 8.250 nan 0.000 0.432 146 G N 0.119 108.899 108.800 -0.032 0.000 2.352 146 G HA2 0.250 4.209 3.960 -0.001 0.000 0.303 146 G HA3 0.250 4.209 3.960 -0.001 0.000 0.303 146 G C -1.813 173.052 174.900 -0.058 0.000 1.593 146 G CA -0.653 44.422 45.100 -0.043 0.000 0.963 146 G HN 0.352 nan 8.290 nan 0.000 0.685 147 S N 0.037 115.697 115.700 -0.068 0.000 2.672 147 S HA 0.748 5.217 4.470 -0.001 0.000 0.291 147 S C -0.475 174.074 174.600 -0.085 0.000 1.145 147 S CA -0.661 57.489 58.200 -0.083 0.000 1.013 147 S CB 0.595 63.735 63.200 -0.100 0.000 1.017 147 S HN 0.656 nan 8.310 nan 0.000 0.487 148 I N 4.659 125.158 120.570 -0.118 0.000 2.378 148 I HA 0.515 4.684 4.170 -0.001 0.000 0.291 148 I C -0.853 175.127 176.117 -0.228 0.000 0.992 148 I CA -0.894 60.288 61.300 -0.197 0.000 1.154 148 I CB 2.003 39.835 38.000 -0.280 0.000 1.315 148 I HN 0.311 nan 8.210 nan 0.000 0.448 149 V N 6.592 126.399 119.914 -0.179 0.000 2.487 149 V HA 0.449 4.568 4.120 -0.001 0.000 0.298 149 V C -0.502 175.604 176.094 0.019 0.000 1.028 149 V CA -0.635 61.628 62.300 -0.062 0.000 0.860 149 V CB 1.511 33.325 31.823 -0.015 0.000 0.991 149 V HN 0.397 nan 8.190 nan 0.000 0.427 150 F N 1.183 121.258 119.950 0.207 0.000 2.425 150 F HA 0.488 5.015 4.527 -0.001 0.000 0.331 150 F C 0.980 176.926 175.800 0.243 0.000 1.085 150 F CA -0.584 57.536 58.000 0.199 0.000 1.028 150 F CB 1.802 40.868 39.000 0.111 0.000 1.177 150 F HN 0.332 nan 8.300 nan 0.000 0.487 151 T N 2.775 117.590 114.554 0.434 0.000 2.729 151 T HA 0.513 4.863 4.350 -0.001 0.000 0.296 151 T C 0.369 175.196 174.700 0.212 0.000 0.928 151 T CA -0.342 61.953 62.100 0.324 0.000 1.045 151 T CB 1.006 70.013 68.868 0.233 0.000 0.902 151 T HN 0.728 nan 8.240 nan 0.000 0.500 152 A N 3.349 126.280 122.820 0.185 0.000 3.637 152 A HA 0.939 5.259 4.320 -0.001 0.000 0.192 152 A C 0.553 178.196 177.584 0.100 0.000 1.783 152 A CA -0.306 51.790 52.037 0.099 0.000 1.891 152 A CB 0.349 19.412 19.000 0.105 0.000 1.430 152 A HN 0.819 nan 8.150 nan 0.000 0.460 153 S N -2.745 113.015 115.700 0.100 0.000 2.686 153 S HA 0.228 4.697 4.470 -0.001 0.000 0.273 153 S C 0.423 175.061 174.600 0.063 0.000 1.060 153 S CA 0.036 58.303 58.200 0.111 0.000 0.845 153 S CB -0.377 62.904 63.200 0.134 0.000 1.086 153 S HN 1.328 nan 8.310 nan 0.000 0.461 154 I N 1.014 121.601 120.570 0.027 0.000 2.700 154 I HA 0.072 4.241 4.170 -0.001 0.000 0.261 154 I C 1.503 177.323 176.117 -0.496 0.000 1.219 154 I CA 1.397 62.542 61.300 -0.259 0.000 1.463 154 I CB -0.534 37.404 38.000 -0.104 0.000 1.092 154 I HN 0.366 nan 8.210 nan 0.000 0.452 155 S N 1.301 116.910 115.700 -0.151 0.000 2.595 155 S HA -0.069 4.400 4.470 -0.001 0.000 0.235 155 S C 2.010 176.544 174.600 -0.110 0.000 0.974 155 S CA 1.135 59.293 58.200 -0.070 0.000 0.942 155 S CB -0.432 62.828 63.200 0.100 0.000 0.766 155 S HN 0.802 nan 8.310 nan 0.000 0.536 156 S N 1.019 116.591 115.700 -0.213 0.000 2.561 156 S HA 0.032 4.502 4.470 -0.001 0.000 0.225 156 S C 0.963 175.196 174.600 -0.611 0.000 0.977 156 S CA 0.116 58.142 58.200 -0.291 0.000 0.926 156 S CB -0.512 62.676 63.200 -0.020 0.000 0.769 156 S HN 0.733 nan 8.310 nan 0.000 0.533 157 F N -0.091 119.627 119.950 -0.386 0.000 3.031 157 F HA 0.433 4.959 4.527 -0.001 0.000 0.365 157 F C 0.003 175.844 175.800 0.069 0.000 1.128 157 F CA -0.345 57.512 58.000 -0.238 0.000 1.068 157 F CB -0.031 38.902 39.000 -0.113 0.000 1.280 157 F HN 0.191 nan 8.300 nan 0.000 0.529 158 T N -0.499 113.917 114.554 -0.230 0.000 2.865 158 T HA 0.898 5.248 4.350 -0.001 0.000 0.294 158 T C -0.494 174.247 174.700 0.069 0.000 1.119 158 T CA -0.330 61.742 62.100 -0.047 0.000 1.007 158 T CB 1.819 70.591 68.868 -0.160 0.000 1.225 158 T HN 0.502 nan 8.240 nan 0.000 0.515 159 A N -0.322 122.558 122.820 0.100 0.000 2.288 159 A HA 1.032 5.352 4.320 -0.001 0.000 0.328 159 A C 0.236 177.885 177.584 0.109 0.000 1.123 159 A CA -0.573 51.541 52.037 0.129 0.000 0.861 159 A CB 1.115 20.207 19.000 0.153 0.000 1.272 159 A HN 1.712 nan 8.150 nan 0.000 0.490 160 G N -0.363 108.503 108.800 0.109 0.000 2.766 160 G HA2 0.482 4.441 3.960 -0.001 0.000 0.297 160 G HA3 0.482 4.441 3.960 -0.001 0.000 0.297 160 G C -1.031 173.827 174.900 -0.069 0.000 1.431 160 G CA -0.495 44.633 45.100 0.048 0.000 1.042 160 G HN 0.848 nan 8.290 nan 0.000 0.542 161 E N 0.610 120.723 120.200 -0.145 0.000 2.417 161 E HA 0.381 4.731 4.350 -0.001 0.000 0.261 161 E C 1.399 177.608 176.600 -0.652 0.000 1.000 161 E CA 1.223 57.357 56.400 -0.444 0.000 0.919 161 E CB 0.249 29.831 29.700 -0.196 0.000 0.955 161 E HN 1.639 nan 8.360 nan 0.000 0.455 162 G N 2.927 110.910 108.800 -1.362 0.000 2.199 162 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.254 162 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.254 162 G C 0.087 174.756 174.900 -0.384 0.000 0.982 162 G CA 0.152 44.810 45.100 -0.736 0.000 0.632 162 G HN 0.525 nan 8.290 nan 0.000 0.529 163 V N 2.773 122.519 119.914 -0.280 0.000 2.383 163 V HA 0.581 4.700 4.120 -0.001 0.000 0.275 163 V C 1.162 177.343 176.094 0.145 0.000 1.036 163 V CA -0.120 62.164 62.300 -0.026 0.000 0.889 163 V CB 1.255 33.103 31.823 0.043 0.000 0.985 163 V HN 0.960 nan 8.190 nan 0.000 0.459 164 S N 4.356 120.126 115.700 0.117 0.000 2.573 164 S HA 0.055 4.524 4.470 -0.001 0.000 0.277 164 S C 1.130 175.743 174.600 0.023 0.000 1.346 164 S CA -0.130 58.108 58.200 0.065 0.000 1.034 164 S CB 0.373 63.616 63.200 0.071 0.000 0.879 164 S HN 0.703 nan 8.310 nan 0.000 0.528 165 H N 1.375 120.537 119.070 0.154 0.000 2.353 165 H HA -0.063 4.493 4.556 -0.001 0.000 0.300 165 H C 2.193 177.590 175.328 0.115 0.000 1.090 165 H CA 1.555 57.680 56.048 0.128 0.000 1.327 165 H CB -0.623 29.203 29.762 0.105 0.000 1.383 165 H HN 0.531 nan 8.280 nan 0.000 0.508 166 V N 0.742 120.732 119.914 0.127 0.000 2.427 166 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 166 V C 2.227 178.244 176.094 -0.129 0.000 1.051 166 V CA 1.524 63.660 62.300 -0.273 0.000 1.048 166 V CB -0.617 30.834 31.823 -0.621 0.000 0.666 166 V HN 0.307 nan 8.190 nan 0.000 0.456 167 Y N 1.336 121.579 120.300 -0.096 0.000 2.181 167 Y HA -0.194 4.356 4.550 -0.001 0.000 0.288 167 Y C 2.589 178.487 175.900 -0.003 0.000 1.146 167 Y CA 2.499 60.564 58.100 -0.058 0.000 1.164 167 Y CB -0.634 37.805 38.460 -0.036 0.000 0.982 167 Y HN 0.323 nan 8.280 nan 0.000 0.515 168 T N 0.406 115.007 114.554 0.079 0.000 2.746 168 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 168 T C 2.135 176.853 174.700 0.029 0.000 1.039 168 T CA 1.379 63.522 62.100 0.072 0.000 1.142 168 T CB -0.772 68.176 68.868 0.134 0.000 0.866 168 T HN 0.465 nan 8.240 nan 0.000 0.444 169 A N 1.869 124.677 122.820 -0.020 0.000 1.902 169 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 169 A C 2.654 180.213 177.584 -0.043 0.000 1.181 169 A CA 2.358 54.376 52.037 -0.032 0.000 0.623 169 A CB -1.295 17.728 19.000 0.038 0.000 0.818 169 A HN 0.635 nan 8.150 nan 0.000 0.443 170 T N -2.962 111.510 114.554 -0.138 0.000 2.904 170 T HA -0.051 4.299 4.350 -0.001 0.000 0.267 170 T C 1.767 176.361 174.700 -0.177 0.000 1.059 170 T CA 1.329 63.331 62.100 -0.162 0.000 1.137 170 T CB -0.141 68.601 68.868 -0.209 0.000 0.879 170 T HN 0.263 nan 8.240 nan 0.000 0.467 171 K N 0.704 120.954 120.400 -0.250 0.000 2.155 171 K HA 0.029 4.349 4.320 -0.001 0.000 0.203 171 K C 2.255 178.820 176.600 -0.058 0.000 1.052 171 K CA 0.961 57.119 56.287 -0.216 0.000 0.948 171 K CB -0.592 31.698 32.500 -0.350 0.000 0.728 171 K HN 0.634 nan 8.250 nan 0.000 0.448 172 H N 0.279 119.297 119.070 -0.086 0.000 2.353 172 H HA -0.044 4.511 4.556 -0.001 0.000 0.300 172 H C 1.888 177.196 175.328 -0.033 0.000 1.090 172 H CA 1.307 57.344 56.048 -0.018 0.000 1.327 172 H CB 0.267 30.033 29.762 0.008 0.000 1.383 172 H HN 0.187 nan 8.280 nan 0.000 0.508 173 A N 0.674 123.528 122.820 0.058 0.000 1.933 173 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 173 A C 2.737 180.271 177.584 -0.084 0.000 1.175 173 A CA 1.208 53.240 52.037 -0.010 0.000 0.628 173 A CB -0.739 18.243 19.000 -0.031 0.000 0.814 173 A HN 0.188 nan 8.150 nan 0.000 0.444 174 V N -0.257 119.573 119.914 -0.139 0.000 2.343 174 V HA -0.227 3.893 4.120 -0.001 0.000 0.247 174 V C 2.486 178.463 176.094 -0.195 0.000 1.051 174 V CA 1.936 64.075 62.300 -0.269 0.000 1.036 174 V CB -0.709 30.971 31.823 -0.238 0.000 0.654 174 V HN 0.623 nan 8.190 nan 0.000 0.451 175 L N 1.330 122.511 121.223 -0.069 0.000 2.083 175 L HA 0.010 4.350 4.340 -0.001 0.000 0.209 175 L C 2.321 179.194 176.870 0.005 0.000 1.083 175 L CA 2.375 57.212 54.840 -0.004 0.000 0.752 175 L CB -1.300 40.762 42.059 0.006 0.000 0.899 175 L HN 0.251 nan 8.230 nan 0.000 0.433 176 G N -0.320 108.478 108.800 -0.002 0.000 2.440 176 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 176 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 176 G C 1.519 176.426 174.900 0.011 0.000 1.154 176 G CA 1.004 46.112 45.100 0.014 0.000 0.767 176 G HN 0.357 nan 8.290 nan 0.000 0.552 177 L N 0.995 122.194 121.223 -0.040 0.000 2.046 177 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 177 L C 3.155 180.085 176.870 0.100 0.000 1.077 177 L CA 2.006 56.835 54.840 -0.018 0.000 0.747 177 L CB -1.133 40.801 42.059 -0.208 0.000 0.896 177 L HN 0.194 nan 8.230 nan 0.000 0.432 178 T N -1.411 113.211 114.554 0.113 0.000 2.684 178 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 178 T C 1.796 176.590 174.700 0.158 0.000 1.036 178 T CA 1.993 64.256 62.100 0.272 0.000 1.148 178 T CB -0.389 68.632 68.868 0.255 0.000 0.863 178 T HN 0.354 nan 8.240 nan 0.000 0.436 179 T N 2.189 116.801 114.554 0.096 0.000 2.674 179 T HA -0.123 4.227 4.350 -0.001 0.000 0.265 179 T C 2.523 177.263 174.700 0.067 0.000 1.039 179 T CA 1.760 63.900 62.100 0.067 0.000 1.150 179 T CB -0.498 68.399 68.868 0.048 0.000 0.864 179 T HN 0.613 nan 8.240 nan 0.000 0.427 180 S N 1.293 117.036 115.700 0.073 0.000 2.406 180 S HA 0.018 4.487 4.470 -0.001 0.000 0.228 180 S C 1.996 176.650 174.600 0.090 0.000 1.020 180 S CA 0.439 58.683 58.200 0.072 0.000 0.965 180 S CB -0.520 62.722 63.200 0.071 0.000 0.798 180 S HN 0.134 nan 8.310 nan 0.000 0.488 181 L N 1.875 123.172 121.223 0.123 0.000 2.093 181 L HA 0.043 4.383 4.340 -0.001 0.000 0.208 181 L C 2.952 179.877 176.870 0.092 0.000 1.085 181 L CA 0.849 55.766 54.840 0.129 0.000 0.755 181 L CB -1.713 40.459 42.059 0.189 0.000 0.904 181 L HN 0.690 nan 8.230 nan 0.000 0.435 182 C N -0.675 118.673 119.300 0.080 0.000 2.401 182 C HA -0.216 4.244 4.460 -0.001 0.000 0.276 182 C C 2.774 177.775 174.990 0.017 0.000 1.233 182 C CA 1.710 60.750 59.018 0.037 0.000 1.753 182 C CB -0.902 26.857 27.740 0.032 0.000 2.029 182 C HN 0.559 nan 8.230 nan 0.000 0.478 183 T N -0.186 114.385 114.554 0.028 0.000 2.904 183 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 183 T C 1.808 176.517 174.700 0.014 0.000 1.059 183 T CA 1.714 63.821 62.100 0.013 0.000 1.137 183 T CB -0.339 68.541 68.868 0.021 0.000 0.879 183 T HN 0.773 nan 8.240 nan 0.000 0.467 184 E N 0.697 120.924 120.200 0.045 0.000 2.060 184 E HA 0.030 4.379 4.350 -0.001 0.000 0.189 184 E C 1.908 178.553 176.600 0.076 0.000 0.974 184 E CA 0.538 56.976 56.400 0.064 0.000 0.808 184 E CB -0.031 29.733 29.700 0.106 0.000 0.768 184 E HN 0.393 nan 8.360 nan 0.000 0.453 185 L N 0.261 121.547 121.223 0.105 0.000 2.478 185 L HA 0.089 4.429 4.340 -0.001 0.000 0.223 185 L C 2.393 179.301 176.870 0.064 0.000 1.140 185 L CA 0.467 55.411 54.840 0.174 0.000 0.842 185 L CB -0.253 41.886 42.059 0.133 0.000 0.953 185 L HN 0.262 nan 8.230 nan 0.000 0.452 186 G N 0.075 108.858 108.800 -0.029 0.000 2.450 186 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.220 186 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.220 186 G C 1.410 176.226 174.900 -0.140 0.000 1.130 186 G CA 0.571 45.620 45.100 -0.085 0.000 0.760 186 G HN 0.281 nan 8.290 nan 0.000 0.557 187 E N -0.008 120.043 120.200 -0.248 0.000 2.204 187 E HA -0.087 4.263 4.350 -0.001 0.000 0.195 187 E C 1.338 177.609 176.600 -0.548 0.000 0.990 187 E CA 0.793 56.933 56.400 -0.434 0.000 0.821 187 E CB -0.277 29.051 29.700 -0.619 0.000 0.750 187 E HN 0.702 nan 8.360 nan 0.000 0.477 188 Y N -1.711 118.574 120.300 -0.025 0.000 2.493 188 Y HA 0.313 4.862 4.550 -0.001 0.000 0.275 188 Y C 1.446 177.327 175.900 -0.032 0.000 1.183 188 Y CA 0.045 58.130 58.100 -0.025 0.000 1.258 188 Y CB 0.709 39.153 38.460 -0.026 0.000 1.108 188 Y HN 0.105 nan 8.280 nan 0.000 0.521 189 G N 1.096 109.907 108.800 0.020 0.000 2.148 189 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.254 189 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.254 189 G C -0.026 174.872 174.900 -0.003 0.000 0.981 189 G CA 0.051 45.150 45.100 -0.002 0.000 0.670 189 G HN 0.365 nan 8.290 nan 0.000 0.528 190 I N 0.539 121.123 120.570 0.022 0.000 2.385 190 I HA 0.450 4.619 4.170 -0.001 0.000 0.294 190 I C 0.875 176.972 176.117 -0.033 0.000 0.988 190 I CA -0.810 60.492 61.300 0.002 0.000 1.265 190 I CB 1.132 39.157 38.000 0.041 0.000 1.388 190 I HN 0.016 nan 8.210 nan 0.000 0.480 191 R N 4.847 125.311 120.500 -0.060 0.000 2.474 191 R HA 0.743 5.082 4.340 -0.001 0.000 0.295 191 R C -1.302 174.960 176.300 -0.064 0.000 0.980 191 R CA -0.803 55.250 56.100 -0.078 0.000 0.934 191 R CB 2.056 32.293 30.300 -0.106 0.000 1.101 191 R HN 0.325 nan 8.270 nan 0.000 0.469 192 V N 3.011 122.900 119.914 -0.043 0.000 2.569 192 V HA 0.419 4.539 4.120 -0.001 0.000 0.301 192 V C -0.582 175.521 176.094 0.017 0.000 1.044 192 V CA -0.932 61.354 62.300 -0.024 0.000 0.874 192 V CB 1.718 33.563 31.823 0.037 0.000 1.002 192 V HN 0.808 nan 8.190 nan 0.000 0.424 193 N N 2.010 120.722 118.700 0.021 0.000 2.647 193 N HA 0.762 5.502 4.740 -0.001 0.000 0.266 193 N C -1.131 174.467 175.510 0.146 0.000 1.373 193 N CA -0.341 52.751 53.050 0.070 0.000 0.807 193 N CB 2.622 41.124 38.487 0.026 0.000 1.513 193 N HN 0.864 nan 8.380 nan 0.000 0.505 194 C N -1.438 117.964 119.300 0.171 0.000 3.080 194 C HA 0.868 5.328 4.460 -0.001 0.000 0.307 194 C C -0.273 174.823 174.990 0.176 0.000 1.311 194 C CA -0.889 58.264 59.018 0.224 0.000 1.533 194 C CB 0.606 28.511 27.740 0.275 0.000 1.970 194 C HN 0.484 nan 8.230 nan 0.000 0.467 195 V N -0.211 119.822 119.914 0.198 0.000 2.555 195 V HA 0.812 4.932 4.120 -0.001 0.000 0.302 195 V C -0.221 175.987 176.094 0.191 0.000 1.038 195 V CA -0.156 62.249 62.300 0.176 0.000 0.887 195 V CB 1.456 33.373 31.823 0.157 0.000 0.991 195 V HN 0.955 nan 8.190 nan 0.000 0.434 196 S N 6.177 121.993 115.700 0.194 0.000 2.406 196 S HA 0.552 5.022 4.470 -0.001 0.000 0.224 196 S C -2.653 172.073 174.600 0.210 0.000 1.426 196 S CA -0.856 57.475 58.200 0.218 0.000 1.179 196 S CB 1.040 64.433 63.200 0.322 0.000 1.042 196 S HN 0.798 nan 8.310 nan 0.000 0.479 197 P HA 0.259 nan 4.420 nan 0.000 0.276 197 P C -0.383 177.024 177.300 0.179 0.000 1.244 197 P CA -0.484 62.717 63.100 0.168 0.000 0.801 197 P CB 0.665 32.443 31.700 0.130 0.000 1.006 198 Y N 1.487 121.798 120.300 0.018 0.000 2.561 198 Y HA 0.348 4.898 4.550 -0.001 0.000 0.422 198 Y C 0.336 176.191 175.900 -0.075 0.000 1.402 198 Y CA -0.726 57.332 58.100 -0.070 0.000 1.876 198 Y CB 0.142 38.539 38.460 -0.105 0.000 1.768 198 Y HN 0.059 nan 8.280 nan 0.000 0.631 199 I N 2.151 122.207 120.570 -0.856 0.000 2.505 199 I HA 0.044 4.213 4.170 -0.001 0.000 0.287 199 I C -0.719 175.216 176.117 -0.304 0.000 1.104 199 I CA 0.398 61.353 61.300 -0.575 0.000 1.387 199 I CB 0.243 37.789 38.000 -0.757 0.000 1.404 199 I HN 0.187 nan 8.210 nan 0.000 0.528 200 V N 8.457 128.279 119.914 -0.153 0.000 2.408 200 V HA 0.409 4.529 4.120 -0.001 0.000 0.267 200 V C 1.267 177.317 176.094 -0.074 0.000 1.047 200 V CA 0.432 62.690 62.300 -0.070 0.000 0.937 200 V CB 0.081 31.891 31.823 -0.022 0.000 0.999 200 V HN 1.076 nan 8.190 nan 0.000 0.472 201 A N 5.184 127.972 122.820 -0.054 0.000 3.081 201 A HA -0.377 3.943 4.320 -0.001 0.000 0.370 201 A C 2.266 179.816 177.584 -0.057 0.000 2.103 201 A CA 3.145 55.157 52.037 -0.041 0.000 0.973 201 A CB -2.164 16.822 19.000 -0.024 0.000 1.467 201 A HN 1.300 nan 8.150 nan 0.000 0.647 202 S N 1.423 117.090 115.700 -0.054 0.000 2.436 202 S HA 0.134 4.604 4.470 -0.001 0.000 0.215 202 S C -1.219 173.337 174.600 -0.073 0.000 1.047 202 S CA 0.696 58.862 58.200 -0.056 0.000 1.086 202 S CB -2.024 61.148 63.200 -0.047 0.000 1.072 202 S HN 0.729 nan 8.310 nan 0.000 0.411 203 P HA -0.071 nan 4.420 nan 0.000 0.260 203 P C -1.171 176.089 177.300 -0.066 0.000 1.092 203 P CA 0.750 63.799 63.100 -0.085 0.000 0.750 203 P CB -0.046 31.587 31.700 -0.111 0.000 0.670 204 L N 5.732 126.920 121.223 -0.058 0.000 2.324 204 L HA 0.250 4.590 4.340 -0.001 0.000 0.274 204 L C -0.170 176.673 176.870 -0.046 0.000 1.012 204 L CA 0.138 54.950 54.840 -0.046 0.000 0.859 204 L CB 0.693 42.729 42.059 -0.039 0.000 1.224 204 L HN 0.170 nan 8.230 nan 0.000 0.429 205 L N 4.740 125.938 121.223 -0.041 0.000 2.978 205 L HA 0.187 4.527 4.340 -0.001 0.000 0.239 205 L C 1.775 178.629 176.870 -0.027 0.000 1.293 205 L CA 0.415 55.230 54.840 -0.041 0.000 1.085 205 L CB -0.945 41.089 42.059 -0.041 0.000 1.432 205 L HN 0.762 nan 8.230 nan 0.000 0.512 206 T N -3.225 111.315 114.554 -0.023 0.000 2.929 206 T HA -0.194 4.155 4.350 -0.001 0.000 0.271 206 T C 1.280 175.966 174.700 -0.024 0.000 1.085 206 T CA 1.297 63.389 62.100 -0.012 0.000 1.125 206 T CB -0.313 68.549 68.868 -0.011 0.000 0.874 206 T HN 0.481 nan 8.240 nan 0.000 0.494 207 D N 2.440 122.814 120.400 -0.043 0.000 2.123 207 D HA -0.073 4.566 4.640 -0.001 0.000 0.196 207 D C 1.440 177.678 176.300 -0.103 0.000 0.992 207 D CA 1.246 55.208 54.000 -0.064 0.000 0.833 207 D CB -0.771 39.990 40.800 -0.064 0.000 0.954 207 D HN 0.599 nan 8.370 nan 0.000 0.455 208 V N -2.857 116.994 119.914 -0.104 0.000 3.613 208 V HA 0.317 4.437 4.120 -0.001 0.000 0.283 208 V C 0.021 176.049 176.094 -0.110 0.000 1.052 208 V CA -1.310 60.885 62.300 -0.176 0.000 0.937 208 V CB -0.085 31.663 31.823 -0.124 0.000 1.241 208 V HN -0.074 nan 8.190 nan 0.000 0.429 209 F N 2.233 122.174 119.950 -0.015 0.000 2.502 209 F HA 0.538 5.065 4.527 -0.001 0.000 0.361 209 F C 1.450 177.241 175.800 -0.016 0.000 1.157 209 F CA 1.041 59.033 58.000 -0.013 0.000 1.096 209 F CB -0.887 38.107 39.000 -0.010 0.000 1.141 209 F HN 1.213 nan 8.300 nan 0.000 0.579 210 G N 1.657 110.562 108.800 0.175 0.000 2.578 210 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.275 210 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.275 210 G C -0.159 174.770 174.900 0.049 0.000 1.271 210 G CA -0.559 44.594 45.100 0.088 0.000 0.941 210 G HN 1.402 nan 8.290 nan 0.000 0.564 211 V N 0.958 120.890 119.914 0.030 0.000 3.673 211 V HA -0.074 4.045 4.120 -0.001 0.000 0.512 211 V C 0.722 176.814 176.094 -0.003 0.000 0.682 211 V CA 2.070 64.376 62.300 0.010 0.000 2.054 211 V CB -0.598 31.230 31.823 0.007 0.000 2.469 211 V HN 1.763 nan 8.190 nan 0.000 0.511 212 D N 4.277 124.673 120.400 -0.007 0.000 2.564 212 D HA 0.379 5.019 4.640 -0.001 0.000 0.273 212 D C 1.112 177.399 176.300 -0.022 0.000 1.192 212 D CA 0.071 54.063 54.000 -0.014 0.000 1.080 212 D CB 1.800 42.594 40.800 -0.010 0.000 1.160 212 D HN 0.526 nan 8.370 nan 0.000 0.607 213 S N -0.224 115.461 115.700 -0.025 0.000 2.354 213 S HA -0.226 4.244 4.470 -0.001 0.000 0.219 213 S C 2.106 176.690 174.600 -0.028 0.000 1.035 213 S CA 2.534 60.716 58.200 -0.030 0.000 1.037 213 S CB -0.863 62.320 63.200 -0.028 0.000 0.956 213 S HN 0.605 nan 8.310 nan 0.000 0.428 214 S N 1.054 116.741 115.700 -0.021 0.000 2.442 214 S HA 0.022 4.491 4.470 -0.001 0.000 0.236 214 S C 1.998 176.589 174.600 -0.014 0.000 1.007 214 S CA 0.426 58.615 58.200 -0.018 0.000 0.965 214 S CB -0.467 62.724 63.200 -0.016 0.000 0.773 214 S HN 0.366 nan 8.310 nan 0.000 0.504 215 R N 0.932 121.424 120.500 -0.012 0.000 2.073 215 R HA 0.154 4.493 4.340 -0.001 0.000 0.229 215 R C 2.371 178.664 176.300 -0.010 0.000 1.120 215 R CA 1.187 57.283 56.100 -0.007 0.000 0.967 215 R CB -1.364 28.933 30.300 -0.006 0.000 0.862 215 R HN 0.466 nan 8.270 nan 0.000 0.436 216 V N 1.145 121.045 119.914 -0.024 0.000 2.427 216 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 216 V C 2.431 178.501 176.094 -0.040 0.000 1.051 216 V CA 1.633 63.909 62.300 -0.041 0.000 1.048 216 V CB -0.458 31.327 31.823 -0.063 0.000 0.666 216 V HN 0.389 nan 8.190 nan 0.000 0.456 217 E N 0.261 120.442 120.200 -0.031 0.000 2.085 217 E HA -0.289 4.060 4.350 -0.001 0.000 0.194 217 E C 2.187 178.803 176.600 0.026 0.000 0.994 217 E CA 1.816 58.207 56.400 -0.016 0.000 0.801 217 E CB -0.034 29.654 29.700 -0.020 0.000 0.743 217 E HN 0.708 nan 8.360 nan 0.000 0.453 218 E N 0.056 120.270 120.200 0.024 0.000 2.072 218 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 218 E C 2.265 178.917 176.600 0.087 0.000 0.985 218 E CA 0.912 57.345 56.400 0.054 0.000 0.801 218 E CB 0.019 29.737 29.700 0.030 0.000 0.750 218 E HN 0.313 nan 8.360 nan 0.000 0.452 219 L N 0.250 121.502 121.223 0.049 0.000 2.156 219 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 219 L C 2.491 179.400 176.870 0.065 0.000 1.095 219 L CA 0.672 55.541 54.840 0.049 0.000 0.770 219 L CB -0.326 41.744 42.059 0.019 0.000 0.914 219 L HN 0.132 nan 8.230 nan 0.000 0.439 220 A N -0.800 122.047 122.820 0.044 0.000 1.898 220 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 220 A C 2.303 180.004 177.584 0.195 0.000 1.181 220 A CA 1.511 53.579 52.037 0.051 0.000 0.620 220 A CB -0.827 18.113 19.000 -0.100 0.000 0.819 220 A HN 0.487 nan 8.150 nan 0.000 0.442 221 H N -0.590 118.534 119.070 0.089 0.000 2.395 221 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 221 H C 2.129 177.508 175.328 0.086 0.000 1.070 221 H CA 1.771 57.877 56.048 0.096 0.000 1.356 221 H CB -0.096 29.699 29.762 0.055 0.000 1.401 221 H HN 0.673 nan 8.280 nan 0.000 0.524 222 Q N 0.241 120.088 119.800 0.078 0.000 2.124 222 Q HA -0.072 4.267 4.340 -0.001 0.000 0.202 222 Q C 1.984 177.985 176.000 0.002 0.000 0.977 222 Q CA 1.333 57.148 55.803 0.020 0.000 0.850 222 Q CB -0.017 28.761 28.738 0.066 0.000 0.901 222 Q HN 0.502 nan 8.270 nan 0.000 0.429 223 A N -0.139 122.728 122.820 0.078 0.000 2.238 223 A HA 0.445 4.765 4.320 -0.001 0.000 0.210 223 A C 0.829 178.543 177.584 0.217 0.000 1.179 223 A CA 0.414 52.547 52.037 0.160 0.000 0.827 223 A CB -0.108 19.041 19.000 0.249 0.000 0.856 223 A HN 0.422 nan 8.150 nan 0.000 0.488 224 A N 0.046 122.926 122.820 0.099 0.000 2.366 224 A HA 0.302 4.621 4.320 -0.001 0.000 0.249 224 A C 1.250 178.817 177.584 -0.029 0.000 1.084 224 A CA 0.134 52.191 52.037 0.033 0.000 0.794 224 A CB 0.107 19.099 19.000 -0.012 0.000 1.034 224 A HN 0.485 nan 8.150 nan 0.000 0.491 225 N N 0.235 118.914 118.700 -0.035 0.000 2.220 225 N HA -0.069 4.670 4.740 -0.001 0.000 0.182 225 N C 0.193 175.669 175.510 -0.056 0.000 1.023 225 N CA 0.530 53.546 53.050 -0.057 0.000 0.856 225 N CB -0.078 38.375 38.487 -0.058 0.000 0.997 225 N HN 0.510 nan 8.380 nan 0.000 0.429 226 L N 3.001 124.200 121.223 -0.040 0.000 2.278 226 L HA 0.237 4.576 4.340 -0.001 0.000 0.287 226 L C -0.504 176.365 176.870 -0.002 0.000 1.072 226 L CA -0.122 54.713 54.840 -0.008 0.000 0.819 226 L CB 0.627 42.697 42.059 0.020 0.000 1.176 226 L HN -0.050 nan 8.230 nan 0.000 0.435 227 K N 3.541 123.944 120.400 0.006 0.000 2.106 227 K HA 0.670 4.989 4.320 -0.001 0.000 0.246 227 K C 0.884 177.617 176.600 0.221 0.000 0.987 227 K CA -0.026 56.310 56.287 0.082 0.000 0.904 227 K CB 1.020 33.537 32.500 0.028 0.000 1.071 227 K HN 0.743 nan 8.250 nan 0.000 0.453 228 G N -0.124 108.935 108.800 0.432 0.000 2.176 228 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.253 228 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.253 228 G C 0.233 175.186 174.900 0.089 0.000 0.979 228 G CA 0.820 46.022 45.100 0.169 0.000 0.641 228 G HN 0.731 nan 8.290 nan 0.000 0.530 229 T N -0.418 114.223 114.554 0.145 0.000 2.840 229 T HA 0.613 4.963 4.350 -0.001 0.000 0.317 229 T C -1.413 173.375 174.700 0.146 0.000 1.401 229 T CA -0.641 61.513 62.100 0.091 0.000 1.028 229 T CB 1.278 70.194 68.868 0.079 0.000 1.317 229 T HN 0.375 nan 8.240 nan 0.000 0.495 230 L N 2.837 124.112 121.223 0.087 0.000 2.334 230 L HA 0.562 4.901 4.340 -0.001 0.000 0.273 230 L C 0.145 177.068 176.870 0.089 0.000 1.013 230 L CA -0.862 54.038 54.840 0.100 0.000 0.816 230 L CB 1.591 43.676 42.059 0.044 0.000 1.278 230 L HN 0.691 nan 8.230 nan 0.000 0.431 231 L N 3.339 124.626 121.223 0.107 0.000 2.410 231 L HA 0.186 4.526 4.340 -0.001 0.000 0.273 231 L C 0.152 177.050 176.870 0.046 0.000 1.144 231 L CA 0.057 54.952 54.840 0.091 0.000 0.863 231 L CB 0.243 42.372 42.059 0.116 0.000 1.140 231 L HN 0.644 nan 8.230 nan 0.000 0.463 232 R N 2.708 123.234 120.500 0.043 0.000 2.873 232 R HA 0.455 4.795 4.340 -0.001 0.000 0.264 232 R C 0.773 177.091 176.300 0.031 0.000 1.026 232 R CA -0.233 55.883 56.100 0.027 0.000 1.002 232 R CB 1.473 31.787 30.300 0.023 0.000 1.174 232 R HN 0.743 nan 8.270 nan 0.000 0.488 233 A N 1.146 123.979 122.820 0.022 0.000 2.019 233 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 233 A C 1.477 179.078 177.584 0.029 0.000 1.164 233 A CA 1.589 53.644 52.037 0.029 0.000 0.644 233 A CB -0.310 18.700 19.000 0.017 0.000 0.805 233 A HN 0.771 nan 8.150 nan 0.000 0.449 234 E N 0.566 120.779 120.200 0.021 0.000 2.150 234 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 234 E C 1.387 178.008 176.600 0.036 0.000 0.985 234 E CA 1.244 57.656 56.400 0.020 0.000 0.814 234 E CB -0.165 29.544 29.700 0.014 0.000 0.752 234 E HN 0.585 nan 8.360 nan 0.000 0.466 235 D N -0.253 120.173 120.400 0.044 0.000 2.117 235 D HA -0.092 4.547 4.640 -0.001 0.000 0.198 235 D C 1.957 178.295 176.300 0.062 0.000 0.982 235 D CA 0.785 54.817 54.000 0.054 0.000 0.828 235 D CB -0.134 40.701 40.800 0.059 0.000 0.967 235 D HN 0.063 nan 8.370 nan 0.000 0.464 236 V N 1.755 121.708 119.914 0.065 0.000 2.358 236 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 236 V C 2.632 178.753 176.094 0.046 0.000 1.047 236 V CA 1.680 64.024 62.300 0.073 0.000 1.035 236 V CB -0.856 31.024 31.823 0.095 0.000 0.658 236 V HN 0.157 nan 8.190 nan 0.000 0.452 237 A N 0.058 122.897 122.820 0.032 0.000 1.917 237 A HA -0.300 4.019 4.320 -0.001 0.000 0.219 237 A C 2.005 179.627 177.584 0.063 0.000 1.182 237 A CA 2.221 54.258 52.037 0.000 0.000 0.633 237 A CB -0.702 18.292 19.000 -0.011 0.000 0.819 237 A HN 0.546 nan 8.150 nan 0.000 0.448 238 D N -0.056 120.396 120.400 0.087 0.000 2.123 238 D HA -0.084 4.556 4.640 -0.001 0.000 0.196 238 D C 2.238 178.627 176.300 0.148 0.000 0.992 238 D CA 1.612 55.692 54.000 0.135 0.000 0.833 238 D CB -0.448 40.414 40.800 0.102 0.000 0.954 238 D HN 0.448 nan 8.370 nan 0.000 0.455 239 A N 0.539 123.425 122.820 0.110 0.000 1.930 239 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 239 A C 2.541 180.205 177.584 0.133 0.000 1.175 239 A CA 1.012 53.132 52.037 0.138 0.000 0.627 239 A CB -0.612 18.451 19.000 0.105 0.000 0.815 239 A HN 0.142 nan 8.150 nan 0.000 0.443 240 V N -0.110 119.818 119.914 0.023 0.000 2.358 240 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 240 V C 3.060 179.201 176.094 0.077 0.000 1.047 240 V CA 1.850 64.091 62.300 -0.098 0.000 1.035 240 V CB -1.227 30.314 31.823 -0.470 0.000 0.658 240 V HN 0.603 nan 8.190 nan 0.000 0.452 241 A N -0.671 122.288 122.820 0.231 0.000 1.940 241 A HA -0.297 4.023 4.320 -0.001 0.000 0.219 241 A C 2.173 179.826 177.584 0.117 0.000 1.176 241 A CA 2.255 54.452 52.037 0.266 0.000 0.631 241 A CB -0.806 18.448 19.000 0.423 0.000 0.814 241 A HN 0.665 nan 8.150 nan 0.000 0.446 242 Y N 0.533 120.855 120.300 0.037 0.000 2.097 242 Y HA -0.169 4.380 4.550 -0.001 0.000 0.282 242 Y C 1.896 177.783 175.900 -0.023 0.000 1.152 242 Y CA 1.944 60.043 58.100 -0.002 0.000 1.136 242 Y CB -0.450 38.017 38.460 0.011 0.000 0.975 242 Y HN 0.208 nan 8.280 nan 0.000 0.498 243 L N -0.352 120.731 121.223 -0.233 0.000 2.156 243 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 243 L C 2.704 179.436 176.870 -0.230 0.000 1.095 243 L CA 0.937 55.593 54.840 -0.307 0.000 0.770 243 L CB -0.831 41.160 42.059 -0.114 0.000 0.914 243 L HN 0.334 nan 8.230 nan 0.000 0.439 244 A N 0.008 122.733 122.820 -0.160 0.000 1.968 244 A HA 0.116 4.436 4.320 -0.001 0.000 0.217 244 A C 1.558 179.015 177.584 -0.213 0.000 1.169 244 A CA 1.161 53.099 52.037 -0.164 0.000 0.638 244 A CB -0.755 18.142 19.000 -0.171 0.000 0.812 244 A HN 0.373 nan 8.150 nan 0.000 0.446 245 G N -1.438 107.227 108.800 -0.224 0.000 2.531 245 G HA2 0.358 4.318 3.960 -0.001 0.000 0.281 245 G HA3 0.358 4.318 3.960 -0.001 0.000 0.281 245 G C -0.124 174.667 174.900 -0.182 0.000 1.382 245 G CA 0.155 45.132 45.100 -0.206 0.000 1.045 245 G HN 0.098 nan 8.290 nan 0.000 0.533 246 D N -0.667 119.645 120.400 -0.146 0.000 2.347 246 D HA -0.012 4.628 4.640 -0.001 0.000 0.215 246 D C 1.723 177.969 176.300 -0.091 0.000 0.976 246 D CA 0.591 54.526 54.000 -0.108 0.000 0.884 246 D CB 0.384 41.132 40.800 -0.087 0.000 0.915 246 D HN 0.350 nan 8.370 nan 0.000 0.526 247 E N -0.227 119.915 120.200 -0.098 0.000 2.502 247 E HA -0.004 4.346 4.350 -0.001 0.000 0.194 247 E C 0.656 177.206 176.600 -0.083 0.000 1.062 247 E CA 0.090 56.472 56.400 -0.030 0.000 0.867 247 E CB 0.185 29.929 29.700 0.074 0.000 0.888 247 E HN 0.081 nan 8.360 nan 0.000 0.510 248 S N -0.870 114.674 115.700 -0.259 0.000 2.751 248 S HA 0.252 4.722 4.470 -0.001 0.000 0.247 248 S C 0.992 175.495 174.600 -0.161 0.000 1.103 248 S CA -0.679 57.313 58.200 -0.345 0.000 1.090 248 S CB 0.322 63.028 63.200 -0.823 0.000 0.928 248 S HN -0.115 nan 8.310 nan 0.000 0.502 249 K N 0.503 120.865 120.400 -0.063 0.000 2.442 249 K HA 0.034 4.354 4.320 -0.001 0.000 0.198 249 K C -0.055 176.576 176.600 0.052 0.000 1.044 249 K CA 0.939 57.217 56.287 -0.015 0.000 0.948 249 K CB -0.264 32.245 32.500 0.015 0.000 0.762 249 K HN 0.687 nan 8.250 nan 0.000 0.472 250 Y N -0.101 120.169 120.300 -0.051 0.000 2.660 250 Y HA 0.107 4.657 4.550 -0.001 0.000 0.254 250 Y C -0.301 175.583 175.900 -0.027 0.000 1.176 250 Y CA -0.786 57.295 58.100 -0.031 0.000 1.195 250 Y CB 0.909 39.359 38.460 -0.016 0.000 1.190 250 Y HN -0.259 nan 8.280 nan 0.000 0.535 251 V N -0.077 119.812 119.914 -0.042 0.000 2.398 251 V HA 0.790 4.910 4.120 -0.001 0.000 0.286 251 V C -0.733 175.301 176.094 -0.100 0.000 1.026 251 V CA -0.010 62.263 62.300 -0.045 0.000 0.868 251 V CB 1.459 33.292 31.823 0.018 0.000 0.982 251 V HN 0.087 nan 8.190 nan 0.000 0.443 252 S N 3.764 119.408 115.700 -0.094 0.000 2.541 252 S HA 0.738 5.208 4.470 -0.001 0.000 0.271 252 S C 0.533 175.112 174.600 -0.036 0.000 1.133 252 S CA 0.444 58.596 58.200 -0.080 0.000 0.876 252 S CB 1.473 64.597 63.200 -0.128 0.000 1.105 252 S HN 2.612 nan 8.310 nan 0.000 0.470 253 G N 1.669 110.468 108.800 -0.002 0.000 2.148 253 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.254 253 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.254 253 G C -0.231 174.686 174.900 0.030 0.000 0.981 253 G CA 0.470 45.584 45.100 0.022 0.000 0.670 253 G HN 1.011 nan 8.290 nan 0.000 0.528 254 L N 0.913 122.156 121.223 0.033 0.000 2.305 254 L HA 0.693 5.033 4.340 -0.001 0.000 0.281 254 L C 0.099 177.003 176.870 0.056 0.000 1.085 254 L CA -1.116 53.748 54.840 0.040 0.000 0.813 254 L CB 1.148 43.241 42.059 0.056 0.000 1.157 254 L HN 0.117 nan 8.230 nan 0.000 0.436 255 N N 5.262 123.982 118.700 0.034 0.000 2.521 255 N HA 0.150 4.890 4.740 -0.001 0.000 0.236 255 N C -1.009 174.529 175.510 0.047 0.000 1.067 255 N CA -0.102 52.976 53.050 0.047 0.000 0.939 255 N CB 0.232 38.718 38.487 0.000 0.000 1.201 255 N HN 0.751 nan 8.380 nan 0.000 0.511 256 L N 4.774 126.051 121.223 0.091 0.000 2.385 256 L HA 0.274 4.614 4.340 -0.001 0.000 0.285 256 L C -0.518 176.421 176.870 0.114 0.000 1.125 256 L CA -0.559 54.339 54.840 0.097 0.000 0.890 256 L CB 0.365 42.500 42.059 0.127 0.000 1.251 256 L HN 0.162 nan 8.230 nan 0.000 0.445 257 V N 6.677 126.650 119.914 0.098 0.000 2.508 257 V HA 0.118 4.238 4.120 -0.001 0.000 0.281 257 V C 0.456 176.630 176.094 0.133 0.000 1.041 257 V CA 0.160 62.553 62.300 0.155 0.000 1.016 257 V CB 1.114 33.021 31.823 0.140 0.000 0.984 257 V HN 0.545 nan 8.190 nan 0.000 0.478 258 I N 5.289 125.952 120.570 0.155 0.000 2.668 258 I HA 0.352 4.521 4.170 -0.001 0.000 0.276 258 I C -0.039 176.173 176.117 0.159 0.000 1.139 258 I CA -0.036 61.342 61.300 0.130 0.000 1.133 258 I CB 0.949 39.022 38.000 0.121 0.000 1.327 258 I HN 0.743 nan 8.210 nan 0.000 0.520 259 D N 2.688 123.171 120.400 0.139 0.000 2.562 259 D HA 0.098 4.737 4.640 -0.001 0.000 0.246 259 D C 1.140 177.441 176.300 0.001 0.000 1.347 259 D CA 0.151 54.220 54.000 0.115 0.000 0.800 259 D CB 0.591 41.488 40.800 0.162 0.000 1.111 259 D HN 0.488 nan 8.370 nan 0.000 0.508 260 G N 0.615 109.437 108.800 0.038 0.000 2.203 260 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.263 260 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.263 260 G C 1.266 176.165 174.900 -0.002 0.000 1.012 260 G CA 0.841 45.950 45.100 0.015 0.000 0.749 260 G HN 1.476 nan 8.290 nan 0.000 0.512 261 G N -1.959 106.851 108.800 0.017 0.000 2.157 261 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.248 261 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.248 261 G C 0.915 175.813 174.900 -0.003 0.000 0.979 261 G CA 1.286 46.393 45.100 0.011 0.000 0.650 261 G HN 1.570 nan 8.290 nan 0.000 0.529 262 Y N 2.140 122.329 120.300 -0.185 0.000 2.139 262 Y HA -0.219 4.331 4.550 -0.001 0.000 0.282 262 Y C 2.946 178.786 175.900 -0.099 0.000 1.179 262 Y CA 3.333 61.280 58.100 -0.254 0.000 1.161 262 Y CB -0.198 37.898 38.460 -0.607 0.000 0.970 262 Y HN 0.550 nan 8.280 nan 0.000 0.511 263 T N -2.244 112.348 114.554 0.064 0.000 3.129 263 T HA 0.088 4.438 4.350 -0.001 0.000 0.251 263 T C 1.461 176.193 174.700 0.053 0.000 1.117 263 T CA -0.020 62.126 62.100 0.076 0.000 1.034 263 T CB -0.135 68.932 68.868 0.331 0.000 0.968 263 T HN 0.136 nan 8.240 nan 0.000 0.526 264 R N 0.893 121.393 120.500 -0.001 0.000 2.313 264 R HA 0.287 4.626 4.340 -0.001 0.000 0.199 264 R C 0.656 176.939 176.300 -0.029 0.000 0.958 264 R CA 0.230 56.330 56.100 0.000 0.000 1.047 264 R CB -0.398 29.900 30.300 -0.004 0.000 0.955 264 R HN 0.484 nan 8.270 nan 0.000 0.481 265 T N -0.742 113.764 114.554 -0.079 0.000 2.853 265 T HA 0.269 4.618 4.350 -0.001 0.000 0.311 265 T C -1.718 172.910 174.700 -0.121 0.000 1.307 265 T CA -0.716 61.337 62.100 -0.077 0.000 1.019 265 T CB 1.549 70.371 68.868 -0.075 0.000 1.264 265 T HN 0.203 nan 8.240 nan 0.000 0.497 266 N N 3.082 121.742 118.700 -0.066 0.000 2.518 266 N HA 0.418 5.158 4.740 -0.001 0.000 0.254 266 N C -1.617 173.876 175.510 -0.030 0.000 0.979 266 N CA -2.120 50.891 53.050 -0.064 0.000 0.930 266 N CB 1.618 40.096 38.487 -0.015 0.000 1.152 266 N HN 0.372 nan 8.380 nan 0.000 0.505 267 P HA 0.054 nan 4.420 nan 0.000 0.245 267 P C 0.814 178.113 177.300 -0.001 0.000 1.212 267 P CA 0.177 63.257 63.100 -0.034 0.000 0.774 267 P CB 0.376 32.035 31.700 -0.068 0.000 0.999 268 A N 0.250 123.089 122.820 0.031 0.000 1.877 268 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 268 A C 2.043 179.687 177.584 0.101 0.000 1.186 268 A CA 1.142 53.214 52.037 0.058 0.000 0.620 268 A CB -1.625 17.420 19.000 0.075 0.000 0.822 268 A HN 0.232 nan 8.150 nan 0.000 0.443 269 F N 0.988 120.934 119.950 -0.006 0.000 2.128 269 F HA -0.015 4.512 4.527 -0.001 0.000 0.295 269 F C -0.649 175.152 175.800 0.002 0.000 1.100 269 F CA 1.462 59.462 58.000 0.000 0.000 1.260 269 F CB -0.697 38.303 39.000 0.000 0.000 1.009 269 F HN 0.167 nan 8.300 nan 0.000 0.476 270 P HA -0.185 nan 4.420 nan 0.000 0.216 270 P C 1.541 178.731 177.300 -0.183 0.000 1.154 270 P CA 2.453 65.427 63.100 -0.210 0.000 0.865 270 P CB -0.248 31.410 31.700 -0.070 0.000 0.789 271 T N -1.055 113.432 114.554 -0.113 0.000 2.777 271 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 271 T C 1.862 176.510 174.700 -0.087 0.000 1.040 271 T CA 1.470 63.526 62.100 -0.072 0.000 1.141 271 T CB -0.851 67.993 68.868 -0.040 0.000 0.868 271 T HN 0.049 nan 8.240 nan 0.000 0.444 272 A N 1.408 124.155 122.820 -0.121 0.000 1.902 272 A HA 0.077 4.397 4.320 -0.001 0.000 0.217 272 A C 1.242 178.721 177.584 -0.176 0.000 1.181 272 A CA 0.940 52.913 52.037 -0.107 0.000 0.623 272 A CB -0.785 18.189 19.000 -0.043 0.000 0.818 272 A HN 0.500 nan 8.150 nan 0.000 0.443 273 L N 1.817 122.831 121.223 -0.349 0.000 2.448 273 L HA 0.085 4.425 4.340 -0.001 0.000 0.278 273 L C 0.048 176.824 176.870 -0.156 0.000 1.201 273 L CA -0.650 54.027 54.840 -0.272 0.000 1.036 273 L CB -0.190 41.637 42.059 -0.387 0.000 1.325 273 L HN 0.120 nan 8.230 nan 0.000 0.441 274 K N 0.928 121.276 120.400 -0.087 0.000 2.620 274 K HA -0.219 4.100 4.320 -0.001 0.000 0.278 274 K C 0.957 177.558 176.600 0.002 0.000 0.967 274 K CA 0.536 56.804 56.287 -0.032 0.000 1.017 274 K CB 0.480 32.965 32.500 -0.024 0.000 0.853 274 K HN 0.452 nan 8.250 nan 0.000 0.504 275 H N -0.488 118.549 119.070 -0.054 0.000 2.361 275 H HA 0.175 4.731 4.556 -0.001 0.000 0.308 275 H C 0.253 175.563 175.328 -0.030 0.000 1.053 275 H CA 1.401 57.424 56.048 -0.041 0.000 1.377 275 H CB 0.510 30.252 29.762 -0.034 0.000 1.434 275 H HN 0.688 nan 8.280 nan 0.000 0.548 276 G N -0.201 108.522 108.800 -0.128 0.000 1.843 276 G HA2 0.208 4.168 3.960 -0.001 0.000 0.278 276 G HA3 0.208 4.168 3.960 -0.001 0.000 0.278 276 G C 0.090 174.969 174.900 -0.034 0.000 1.708 276 G CA -0.030 44.974 45.100 -0.161 0.000 0.918 276 G HN 0.473 nan 8.290 nan 0.000 0.661 277 L N 0.063 121.271 121.223 -0.024 0.000 2.463 277 L HA 0.822 5.161 4.340 -0.001 0.000 0.219 277 L C 0.869 177.734 176.870 -0.007 0.000 1.088 277 L CA 0.723 55.562 54.840 -0.002 0.000 0.849 277 L CB 0.171 42.229 42.059 -0.002 0.000 1.012 277 L HN 1.265 nan 8.230 nan 0.000 0.468 278 A N 0.000 122.808 122.820 -0.019 0.000 2.254 278 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 278 A CA 0.000 nan 52.037 nan 0.000 0.836 278 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486