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 2r5e_1_B DATA FIRST_RESID 11 DATA SEQUENCE NKFDLPKRYQ GSTKSVWVEY IQLAAQYKPL NLGQGFPDYH APKYALNALA DATA SEQUENCE AAANSPDPLA NQYTRGFGHP RLVQALSKLY SQLVDRTINP MTEVLVTVGA DATA SEQUENCE YEALYATIQG HVDEGDEVII IEPFFDCYEP MVKAAGGIPR FIPLKPNKTG DATA SEQUENCE GTISSADWVL DNNELEALFN EKTKMIIINT PHNPLGKVMD RAELEVVANL DATA SEQUENCE CKKWNVLCVS DEVYEHMVFE PFEHIRICTL PGMWERTITI GSAGKTFSLT DATA SEQUENCE GWKIGWAYGP EALLKNLQMV HQNCVYTCAT PIQEAIAVGF ETELKRLKSP DATA SEQUENCE ECYFNSISGE LMAKRDYMAS FLAEVGMNPT VPQGGYFMVA DWSSLDSKVD DATA SEQUENCE LTQETDARKD YRFTKWMTKS VGLQGIPPSA FYSEPNKHLG EDFVRYCFFK DATA SEQUENCE KDENLQKAAE ILRKWKGSS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 174.934 175.510 -0.960 0.000 1.280 11 N CA 0.000 52.572 53.050 -0.798 0.000 0.885 11 N CB 0.000 38.276 38.487 -0.352 0.000 1.341 12 K N 0.604 120.680 120.400 -0.540 0.000 2.298 12 K HA 0.246 4.566 4.320 0.000 0.000 0.280 12 K C -0.565 175.718 176.600 -0.530 0.000 1.032 12 K CA 0.130 56.190 56.287 -0.379 0.000 0.958 12 K CB 0.251 32.658 32.500 -0.155 0.000 0.978 12 K HN -0.013 nan 8.250 nan 0.000 0.472 13 F N 2.149 122.108 119.950 0.015 0.000 2.819 13 F HA 0.181 4.715 4.527 0.012 0.000 0.294 13 F C 0.122 175.933 175.800 0.019 0.000 1.166 13 F CA -0.644 57.366 58.000 0.016 0.000 1.374 13 F CB -0.137 38.870 39.000 0.011 0.000 0.956 13 F HN 0.501 nan 8.300 nan 0.000 0.509 14 D N 0.840 121.291 120.400 0.085 0.000 2.390 14 D HA 0.008 4.648 4.640 0.000 0.000 0.236 14 D C 0.616 176.968 176.300 0.087 0.000 1.189 14 D CA 0.239 54.282 54.000 0.072 0.000 0.887 14 D CB 0.858 41.678 40.800 0.034 0.000 1.198 14 D HN 0.057 nan 8.370 nan 0.000 0.444 15 L N 2.423 123.699 121.223 0.088 0.000 2.540 15 L HA 0.056 4.396 4.340 0.000 0.000 0.276 15 L C -1.717 175.225 176.870 0.120 0.000 1.212 15 L CA -1.158 53.749 54.840 0.113 0.000 0.893 15 L CB -0.324 41.812 42.059 0.129 0.000 1.138 15 L HN 0.199 nan 8.230 nan 0.000 0.491 16 P HA -0.035 nan 4.420 nan 0.000 0.268 16 P C 0.410 177.784 177.300 0.123 0.000 1.208 16 P CA -0.294 62.884 63.100 0.131 0.000 0.777 16 P CB 0.546 32.349 31.700 0.170 0.000 0.875 17 K N 2.950 123.392 120.400 0.069 0.000 2.074 17 K HA -0.221 4.099 4.320 0.000 0.000 0.209 17 K C 1.782 178.398 176.600 0.026 0.000 1.048 17 K CA 1.617 57.930 56.287 0.044 0.000 0.926 17 K CB -0.112 32.400 32.500 0.020 0.000 0.713 17 K HN 0.429 nan 8.250 nan 0.000 0.444 18 R N -1.024 119.471 120.500 -0.008 0.000 2.303 18 R HA -0.159 4.181 4.340 0.000 0.000 0.225 18 R C 0.722 176.865 176.300 -0.263 0.000 1.114 18 R CA 1.375 57.396 56.100 -0.132 0.000 1.007 18 R CB -0.333 29.855 30.300 -0.186 0.000 0.861 18 R HN 0.249 nan 8.270 nan 0.000 0.471 19 Y N 0.655 120.989 120.300 0.058 0.000 2.481 19 Y HA 0.167 4.715 4.550 -0.003 0.000 0.247 19 Y C 0.255 176.187 175.900 0.054 0.000 1.151 19 Y CA -0.960 57.179 58.100 0.065 0.000 1.238 19 Y CB 0.220 38.723 38.460 0.071 0.000 1.179 19 Y HN 0.062 nan 8.280 nan 0.000 0.524 20 Q N 1.366 121.253 119.800 0.144 0.000 2.618 20 Q HA 0.106 4.446 4.340 0.000 0.000 0.344 20 Q C 1.301 177.359 176.000 0.097 0.000 1.073 20 Q CA 1.416 57.279 55.803 0.100 0.000 1.105 20 Q CB -0.214 28.559 28.738 0.058 0.000 1.028 20 Q HN 0.656 nan 8.270 nan 0.000 0.397 21 G N 2.967 111.821 108.800 0.089 0.000 2.148 21 G HA2 -0.287 3.674 3.960 0.000 0.000 0.254 21 G HA3 -0.287 3.674 3.960 0.000 0.000 0.254 21 G C 0.052 175.005 174.900 0.089 0.000 0.981 21 G CA 0.258 45.402 45.100 0.074 0.000 0.670 21 G HN 0.747 nan 8.290 nan 0.000 0.528 22 S N 0.096 115.873 115.700 0.127 0.000 2.552 22 S HA 0.481 4.952 4.470 0.000 0.000 0.289 22 S C 0.572 175.226 174.600 0.088 0.000 1.304 22 S CA 0.997 59.282 58.200 0.141 0.000 1.063 22 S CB 1.494 64.816 63.200 0.203 0.000 0.848 22 S HN 0.698 nan 8.310 nan 0.000 0.499 23 T N 2.234 116.834 114.554 0.077 0.000 2.930 23 T HA 0.375 4.725 4.350 0.000 0.000 0.290 23 T C -0.747 173.987 174.700 0.057 0.000 1.052 23 T CA -1.166 60.966 62.100 0.052 0.000 1.017 23 T CB 0.502 69.390 68.868 0.033 0.000 1.137 23 T HN 0.632 nan 8.240 nan 0.000 0.511 24 K N 2.335 122.764 120.400 0.048 0.000 2.524 24 K HA 0.126 4.446 4.320 0.000 0.000 0.279 24 K C 0.487 177.123 176.600 0.061 0.000 0.993 24 K CA -0.211 56.110 56.287 0.056 0.000 1.030 24 K CB 0.033 32.564 32.500 0.051 0.000 0.891 24 K HN 0.628 nan 8.250 nan 0.000 0.488 25 S N 1.391 117.137 115.700 0.078 0.000 2.596 25 S HA 0.005 4.475 4.470 0.000 0.000 0.260 25 S C 1.692 176.275 174.600 -0.027 0.000 1.336 25 S CA -0.286 57.939 58.200 0.042 0.000 0.993 25 S CB 0.744 64.028 63.200 0.140 0.000 0.923 25 S HN 0.477 nan 8.310 nan 0.000 0.567 26 V N -0.704 119.057 119.914 -0.256 0.000 2.380 26 V HA -0.220 3.900 4.120 0.000 0.000 0.251 26 V C 2.032 178.005 176.094 -0.202 0.000 1.063 26 V CA 1.935 64.013 62.300 -0.370 0.000 1.055 26 V CB -1.860 29.343 31.823 -1.033 0.000 0.657 26 V HN 0.949 nan 8.190 nan 0.000 0.455 27 W N 0.369 121.736 121.300 0.113 0.000 2.407 27 W HA -0.001 4.658 4.660 -0.000 0.000 0.305 27 W C 2.747 179.344 176.519 0.130 0.000 1.196 27 W CA 1.249 58.676 57.345 0.136 0.000 1.311 27 W CB -0.872 28.669 29.460 0.137 0.000 1.135 27 W HN 0.137 nan 8.180 nan 0.000 0.514 28 V N 0.845 120.932 119.914 0.289 0.000 2.392 28 V HA -0.313 3.808 4.120 0.000 0.000 0.249 28 V C 1.903 178.082 176.094 0.142 0.000 1.059 28 V CA 2.728 65.136 62.300 0.179 0.000 1.051 28 V CB -0.410 31.481 31.823 0.113 0.000 0.658 28 V HN 0.359 nan 8.190 nan 0.000 0.455 29 E N -1.292 118.993 120.200 0.142 0.000 2.046 29 E HA -0.201 4.149 4.350 0.000 0.000 0.190 29 E C 2.019 178.639 176.600 0.033 0.000 0.982 29 E CA 1.703 58.153 56.400 0.082 0.000 0.800 29 E CB -0.379 29.390 29.700 0.115 0.000 0.756 29 E HN 0.805 nan 8.360 nan 0.000 0.449 30 Y N -0.457 119.868 120.300 0.042 0.000 2.420 30 Y HA -0.029 4.521 4.550 -0.001 0.000 0.292 30 Y C 1.966 177.940 175.900 0.124 0.000 1.119 30 Y CA 0.132 58.266 58.100 0.055 0.000 1.229 30 Y CB 0.261 38.721 38.460 -0.000 0.000 1.026 30 Y HN 0.108 nan 8.280 nan 0.000 0.554 31 I N 0.118 120.854 120.570 0.277 0.000 2.252 31 I HA -0.305 3.865 4.170 0.000 0.000 0.245 31 I C 2.567 178.752 176.117 0.114 0.000 1.102 31 I CA 1.495 62.919 61.300 0.206 0.000 1.385 31 I CB -0.602 37.513 38.000 0.192 0.000 1.064 31 I HN 0.249 nan 8.210 nan 0.000 0.414 32 Q N 0.193 120.042 119.800 0.081 0.000 2.079 32 Q HA -0.235 4.106 4.340 0.000 0.000 0.200 32 Q C 2.322 178.327 176.000 0.008 0.000 0.974 32 Q CA 1.549 57.369 55.803 0.028 0.000 0.840 32 Q CB -0.208 28.538 28.738 0.014 0.000 0.898 32 Q HN 0.432 nan 8.270 nan 0.000 0.430 33 L N 0.679 121.901 121.223 -0.002 0.000 2.083 33 L HA -0.110 4.231 4.340 0.000 0.000 0.209 33 L C 2.194 179.127 176.870 0.106 0.000 1.083 33 L CA 2.078 56.932 54.840 0.022 0.000 0.752 33 L CB -0.621 41.344 42.059 -0.157 0.000 0.899 33 L HN 0.268 nan 8.230 nan 0.000 0.433 34 A N -0.609 122.271 122.820 0.101 0.000 1.898 34 A HA -0.040 4.280 4.320 0.000 0.000 0.216 34 A C 2.443 180.070 177.584 0.070 0.000 1.181 34 A CA 1.538 53.645 52.037 0.118 0.000 0.620 34 A CB -1.110 17.982 19.000 0.154 0.000 0.819 34 A HN 0.539 nan 8.150 nan 0.000 0.442 35 A N -0.789 122.052 122.820 0.036 0.000 1.933 35 A HA -0.199 4.121 4.320 0.000 0.000 0.218 35 A C 2.186 179.736 177.584 -0.056 0.000 1.175 35 A CA 1.827 53.861 52.037 -0.005 0.000 0.628 35 A CB -0.516 18.476 19.000 -0.013 0.000 0.814 35 A HN 0.672 nan 8.150 nan 0.000 0.444 36 Q N -1.972 117.767 119.800 -0.101 0.000 2.049 36 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 36 Q C 1.385 177.146 176.000 -0.398 0.000 0.971 36 Q CA 1.764 57.397 55.803 -0.283 0.000 0.833 36 Q CB -0.147 28.361 28.738 -0.384 0.000 0.896 36 Q HN 0.778 nan 8.270 nan 0.000 0.434 37 Y N -0.153 120.120 120.300 -0.045 0.000 2.458 37 Y HA 0.231 4.781 4.550 -0.000 0.000 0.254 37 Y C -0.106 175.767 175.900 -0.045 0.000 1.120 37 Y CA -0.303 57.764 58.100 -0.055 0.000 1.282 37 Y CB 0.935 39.347 38.460 -0.080 0.000 1.109 37 Y HN -0.127 nan 8.280 nan 0.000 0.526 38 K N 0.991 121.441 120.400 0.084 0.000 3.451 38 K HA -0.163 4.157 4.320 0.000 0.000 0.273 38 K C -2.842 173.789 176.600 0.052 0.000 0.944 38 K CA 0.346 56.664 56.287 0.053 0.000 0.734 38 K CB -1.541 30.971 32.500 0.021 0.000 1.437 38 K HN 0.349 nan 8.250 nan 0.000 0.454 39 P HA 0.157 nan 4.420 nan 0.000 0.278 39 P C -0.005 177.308 177.300 0.023 0.000 1.266 39 P CA -0.984 62.124 63.100 0.015 0.000 0.807 39 P CB 0.612 32.310 31.700 -0.004 0.000 1.094 40 L N 1.534 122.754 121.223 -0.005 0.000 2.597 40 L HA 0.073 4.414 4.340 0.000 0.000 0.271 40 L C 0.390 177.281 176.870 0.035 0.000 1.157 40 L CA 0.446 55.290 54.840 0.007 0.000 0.928 40 L CB -1.584 40.459 42.059 -0.026 0.000 1.216 40 L HN 0.363 nan 8.230 nan 0.000 0.481 41 N N 4.680 123.424 118.700 0.073 0.000 2.602 41 N HA 0.150 4.891 4.740 0.000 0.000 0.238 41 N C -0.163 175.386 175.510 0.065 0.000 1.084 41 N CA -0.628 52.493 53.050 0.118 0.000 0.952 41 N CB 0.375 38.991 38.487 0.215 0.000 1.244 41 N HN 0.585 nan 8.380 nan 0.000 0.512 42 L N 3.443 124.734 121.223 0.113 0.000 2.928 42 L HA 0.366 4.706 4.340 0.000 0.000 0.246 42 L C 1.385 178.405 176.870 0.250 0.000 1.239 42 L CA -0.034 54.897 54.840 0.150 0.000 1.035 42 L CB 0.383 42.572 42.059 0.218 0.000 1.360 42 L HN 0.600 nan 8.230 nan 0.000 0.529 43 G N -1.143 107.789 108.800 0.219 0.000 2.542 43 G HA2 -0.050 3.910 3.960 0.000 0.000 0.211 43 G HA3 -0.050 3.910 3.960 0.000 0.000 0.211 43 G C 0.317 175.426 174.900 0.348 0.000 1.702 43 G CA -0.196 45.067 45.100 0.271 0.000 0.935 43 G HN 0.317 nan 8.290 nan 0.000 0.509 44 Q N 0.877 120.933 119.800 0.426 0.000 2.361 44 Q HA 0.332 4.672 4.340 0.000 0.000 0.276 44 Q C 0.326 176.530 176.000 0.339 0.000 1.022 44 Q CA -0.088 55.987 55.803 0.454 0.000 0.898 44 Q CB 0.486 29.511 28.738 0.477 0.000 1.246 44 Q HN 0.308 nan 8.270 nan 0.000 0.410 45 G N 4.207 113.297 108.800 0.483 0.000 2.372 45 G HA2 0.414 4.375 3.960 0.000 0.000 0.286 45 G HA3 0.414 4.375 3.960 0.000 0.000 0.286 45 G C -0.965 173.992 174.900 0.095 0.000 1.153 45 G CA -0.282 44.952 45.100 0.224 0.000 0.985 45 G HN 0.565 nan 8.290 nan 0.000 0.429 46 F N 1.071 120.898 119.950 -0.206 0.000 2.725 46 F HA 0.654 5.181 4.527 -0.000 0.000 0.309 46 F C -2.971 172.544 175.800 -0.474 0.000 1.132 46 F CA -2.921 54.935 58.000 -0.240 0.000 0.957 46 F CB 1.167 40.080 39.000 -0.145 0.000 1.286 46 F HN 0.287 nan 8.300 nan 0.000 0.440 47 P HA 0.183 nan 4.420 nan 0.000 0.278 47 P C -0.568 176.415 177.300 -0.529 0.000 1.238 47 P CA -0.107 62.226 63.100 -1.279 0.000 0.794 47 P CB 1.335 31.803 31.700 -2.054 0.000 0.955 48 D N 1.146 121.331 120.400 -0.357 0.000 2.460 48 D HA 0.082 4.722 4.640 0.000 0.000 0.229 48 D C -0.055 176.242 176.300 -0.006 0.000 1.170 48 D CA -0.434 53.527 54.000 -0.065 0.000 0.827 48 D CB -0.932 39.885 40.800 0.028 0.000 0.973 48 D HN 0.467 nan 8.370 nan 0.000 0.496 49 Y N -3.401 116.734 120.300 -0.274 0.000 2.655 49 Y HA 0.460 5.010 4.550 0.001 0.000 0.336 49 Y C -0.064 175.658 175.900 -0.297 0.000 1.154 49 Y CA -1.628 56.319 58.100 -0.256 0.000 1.055 49 Y CB 0.444 38.825 38.460 -0.132 0.000 1.295 49 Y HN -0.214 nan 8.280 nan 0.000 0.465 50 H N 1.250 120.335 119.070 0.025 0.000 3.001 50 H HA 0.357 4.914 4.556 0.000 0.000 0.334 50 H C 0.222 175.453 175.328 -0.162 0.000 1.034 50 H CA 0.895 56.895 56.048 -0.081 0.000 1.420 50 H CB 1.143 30.886 29.762 -0.032 0.000 1.405 50 H HN 0.913 nan 8.280 nan 0.000 0.593 51 A N 5.215 127.952 122.820 -0.138 0.000 2.267 51 A HA 0.309 4.630 4.320 0.000 0.000 0.271 51 A C -1.948 175.439 177.584 -0.327 0.000 1.131 51 A CA -1.475 50.401 52.037 -0.269 0.000 0.818 51 A CB -0.505 18.289 19.000 -0.343 0.000 1.118 51 A HN 0.475 nan 8.150 nan 0.000 0.501 52 P HA 0.045 nan 4.420 nan 0.000 0.260 52 P C 0.305 177.239 177.300 -0.609 0.000 1.185 52 P CA 0.231 62.893 63.100 -0.731 0.000 0.763 52 P CB 0.467 31.375 31.700 -1.320 0.000 0.776 53 K N 4.700 124.891 120.400 -0.348 0.000 2.160 53 K HA -0.218 4.102 4.320 0.000 0.000 0.206 53 K C 1.628 178.125 176.600 -0.171 0.000 1.047 53 K CA 1.834 58.001 56.287 -0.201 0.000 0.930 53 K CB -1.048 31.397 32.500 -0.090 0.000 0.720 53 K HN 0.548 nan 8.250 nan 0.000 0.450 54 Y N -1.996 118.253 120.300 -0.085 0.000 2.352 54 Y HA 0.120 4.670 4.550 0.000 0.000 0.292 54 Y C 1.896 177.749 175.900 -0.078 0.000 1.136 54 Y CA 0.656 58.712 58.100 -0.073 0.000 1.227 54 Y CB -1.100 37.313 38.460 -0.078 0.000 0.991 54 Y HN 0.023 nan 8.280 nan 0.000 0.545 55 A N 1.464 124.094 122.820 -0.317 0.000 1.874 55 A HA 0.015 4.335 4.320 0.000 0.000 0.214 55 A C 2.241 179.881 177.584 0.093 0.000 1.189 55 A CA 1.422 53.361 52.037 -0.162 0.000 0.615 55 A CB -1.068 17.597 19.000 -0.559 0.000 0.830 55 A HN 0.495 nan 8.150 nan 0.000 0.443 56 L N -0.031 121.186 121.223 -0.011 0.000 2.017 56 L HA -0.224 4.116 4.340 0.000 0.000 0.208 56 L C 2.315 179.251 176.870 0.110 0.000 1.073 56 L CA 1.349 56.266 54.840 0.129 0.000 0.745 56 L CB -0.765 41.308 42.059 0.024 0.000 0.894 56 L HN 0.321 nan 8.230 nan 0.000 0.432 57 N N 0.404 119.133 118.700 0.048 0.000 2.094 57 N HA -0.205 4.535 4.740 0.000 0.000 0.191 57 N C 1.831 177.376 175.510 0.058 0.000 1.023 57 N CA 1.701 54.778 53.050 0.044 0.000 0.857 57 N CB -0.415 38.095 38.487 0.038 0.000 1.013 57 N HN 0.370 nan 8.380 nan 0.000 0.426 58 A N 0.386 123.259 122.820 0.088 0.000 1.969 58 A HA -0.045 4.275 4.320 0.000 0.000 0.218 58 A C 2.210 179.816 177.584 0.036 0.000 1.169 58 A CA 0.836 52.917 52.037 0.074 0.000 0.635 58 A CB -0.549 18.512 19.000 0.102 0.000 0.810 58 A HN 0.248 nan 8.150 nan 0.000 0.445 59 L N -0.327 120.924 121.223 0.047 0.000 2.072 59 L HA 0.039 4.380 4.340 0.000 0.000 0.205 59 L C 2.661 179.496 176.870 -0.059 0.000 1.079 59 L CA 2.029 56.816 54.840 -0.088 0.000 0.752 59 L CB -0.795 41.143 42.059 -0.201 0.000 0.906 59 L HN 0.317 nan 8.230 nan 0.000 0.436 60 A N -0.191 122.626 122.820 -0.005 0.000 1.917 60 A HA -0.213 4.108 4.320 0.000 0.000 0.219 60 A C 2.471 180.045 177.584 -0.016 0.000 1.182 60 A CA 2.158 54.188 52.037 -0.011 0.000 0.633 60 A CB -1.296 17.707 19.000 0.005 0.000 0.819 60 A HN 0.600 nan 8.150 nan 0.000 0.448 61 A N -0.266 122.551 122.820 -0.006 0.000 1.908 61 A HA 0.121 4.441 4.320 0.000 0.000 0.218 61 A C 2.533 180.107 177.584 -0.015 0.000 1.181 61 A CA 2.305 54.340 52.037 -0.005 0.000 0.627 61 A CB -1.078 17.927 19.000 0.009 0.000 0.818 61 A HN 1.143 nan 8.150 nan 0.000 0.445 62 A N -0.187 122.615 122.820 -0.029 0.000 1.902 62 A HA 0.156 4.476 4.320 0.000 0.000 0.217 62 A C 2.518 180.069 177.584 -0.055 0.000 1.181 62 A CA 2.126 54.137 52.037 -0.044 0.000 0.623 62 A CB -1.062 17.894 19.000 -0.074 0.000 0.818 62 A HN 1.106 nan 8.150 nan 0.000 0.443 63 A N 0.268 123.049 122.820 -0.065 0.000 1.908 63 A HA -0.199 4.121 4.320 0.000 0.000 0.218 63 A C 1.712 179.271 177.584 -0.042 0.000 1.181 63 A CA 1.814 53.815 52.037 -0.061 0.000 0.627 63 A CB -0.549 18.415 19.000 -0.061 0.000 0.818 63 A HN 0.526 nan 8.150 nan 0.000 0.445 64 N N 0.114 118.795 118.700 -0.031 0.000 2.398 64 N HA 0.037 4.777 4.740 0.000 0.000 0.188 64 N C 0.413 175.913 175.510 -0.016 0.000 1.122 64 N CA 0.432 53.469 53.050 -0.021 0.000 0.866 64 N CB -0.126 38.351 38.487 -0.016 0.000 0.970 64 N HN 0.360 nan 8.380 nan 0.000 0.462 65 S N 1.909 117.598 115.700 -0.018 0.000 2.560 65 S HA 0.115 4.586 4.470 0.000 0.000 0.284 65 S C -1.196 173.399 174.600 -0.009 0.000 1.327 65 S CA -0.985 57.209 58.200 -0.010 0.000 1.055 65 S CB 0.879 64.074 63.200 -0.008 0.000 0.868 65 S HN 0.124 nan 8.310 nan 0.000 0.506 66 P HA 0.107 nan 4.420 nan 0.000 0.245 66 P C -0.283 177.016 177.300 -0.001 0.000 1.212 66 P CA 0.131 63.229 63.100 -0.003 0.000 0.774 66 P CB -0.140 31.559 31.700 -0.001 0.000 0.999 67 D N 1.845 122.247 120.400 0.002 0.000 2.336 67 D HA 0.066 4.707 4.640 0.000 0.000 0.249 67 D C -1.172 175.129 176.300 0.002 0.000 1.213 67 D CA -2.374 51.630 54.000 0.007 0.000 0.870 67 D CB 1.059 41.869 40.800 0.017 0.000 1.076 67 D HN 0.024 nan 8.370 nan 0.000 0.483 68 P HA -0.120 nan 4.420 nan 0.000 0.222 68 P C 1.279 178.576 177.300 -0.006 0.000 1.147 68 P CA 0.189 63.285 63.100 -0.006 0.000 0.790 68 P CB 0.465 32.163 31.700 -0.004 0.000 0.780 69 L N -0.320 120.908 121.223 0.009 0.000 2.478 69 L HA 0.121 4.461 4.340 0.000 0.000 0.223 69 L C 2.571 179.451 176.870 0.016 0.000 1.140 69 L CA 0.609 55.462 54.840 0.021 0.000 0.842 69 L CB -1.983 40.103 42.059 0.044 0.000 0.953 69 L HN -0.061 nan 8.230 nan 0.000 0.452 70 A N -0.398 122.424 122.820 0.005 0.000 2.024 70 A HA -0.159 4.161 4.320 0.000 0.000 0.220 70 A C 1.772 179.323 177.584 -0.055 0.000 1.164 70 A CA 1.555 53.585 52.037 -0.012 0.000 0.643 70 A CB -0.317 18.676 19.000 -0.012 0.000 0.806 70 A HN 0.534 nan 8.150 nan 0.000 0.451 71 N N -0.601 118.064 118.700 -0.059 0.000 2.235 71 N HA 0.086 4.826 4.740 0.000 0.000 0.231 71 N C -0.496 174.951 175.510 -0.105 0.000 1.177 71 N CA 0.003 53.001 53.050 -0.086 0.000 0.874 71 N CB 0.556 38.993 38.487 -0.083 0.000 1.097 71 N HN 0.414 nan 8.380 nan 0.000 0.518 72 Q N 0.015 119.765 119.800 -0.083 0.000 2.240 72 Q HA 0.292 4.632 4.340 0.000 0.000 0.260 72 Q C -0.300 175.676 176.000 -0.040 0.000 1.018 72 Q CA -0.719 55.014 55.803 -0.117 0.000 0.898 72 Q CB 0.522 29.221 28.738 -0.064 0.000 1.301 72 Q HN 0.085 nan 8.270 nan 0.000 0.469 73 Y N 0.400 120.716 120.300 0.027 0.000 2.987 73 Y HA -0.040 4.510 4.550 0.000 0.000 0.339 73 Y C 1.203 177.136 175.900 0.054 0.000 1.272 73 Y CA 0.893 59.024 58.100 0.053 0.000 1.562 73 Y CB -0.087 38.431 38.460 0.096 0.000 1.253 73 Y HN 0.382 nan 8.280 nan 0.000 0.604 74 T N 3.144 117.835 114.554 0.228 0.000 2.905 74 T HA 0.395 4.745 4.350 0.000 0.000 0.283 74 T C -0.364 174.410 174.700 0.124 0.000 1.031 74 T CA -1.131 61.080 62.100 0.185 0.000 1.002 74 T CB 0.789 69.787 68.868 0.217 0.000 1.200 74 T HN 0.686 nan 8.240 nan 0.000 0.560 75 R N 0.502 121.067 120.500 0.108 0.000 2.504 75 R HA 0.136 4.476 4.340 0.000 0.000 0.291 75 R C 1.516 177.770 176.300 -0.076 0.000 0.974 75 R CA 0.775 56.882 56.100 0.012 0.000 1.077 75 R CB -0.160 30.160 30.300 0.033 0.000 0.926 75 R HN 0.827 nan 8.270 nan 0.000 0.407 76 G N 4.032 112.662 108.800 -0.284 0.000 2.440 76 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 76 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 76 G C 0.674 175.580 174.900 0.010 0.000 1.154 76 G CA 0.338 45.152 45.100 -0.476 0.000 0.767 76 G HN 0.634 nan 8.290 nan 0.000 0.552 77 F N 1.301 121.253 119.950 0.003 0.000 2.811 77 F HA 0.411 4.938 4.527 -0.000 0.000 0.301 77 F C 1.429 177.220 175.800 -0.016 0.000 1.151 77 F CA -0.191 57.795 58.000 -0.024 0.000 1.412 77 F CB -0.346 38.657 39.000 0.005 0.000 1.113 77 F HN 0.314 nan 8.300 nan 0.000 0.579 78 G N -0.983 107.927 108.800 0.184 0.000 2.306 78 G HA2 -0.034 3.926 3.960 0.000 0.000 0.340 78 G HA3 -0.034 3.926 3.960 0.000 0.000 0.340 78 G C -1.193 173.818 174.900 0.185 0.000 1.630 78 G CA -1.130 44.076 45.100 0.177 0.000 0.937 78 G HN 0.247 nan 8.290 nan 0.000 0.693 79 H N 3.297 122.421 119.070 0.090 0.000 3.070 79 H HA 0.092 4.649 4.556 0.000 0.000 0.313 79 H C -1.187 174.182 175.328 0.069 0.000 0.997 79 H CA -0.525 55.568 56.048 0.075 0.000 1.438 79 H CB 1.244 31.058 29.762 0.086 0.000 1.455 79 H HN 0.174 nan 8.280 nan 0.000 0.575 80 P HA -0.220 nan 4.420 nan 0.000 0.216 80 P C 1.538 178.727 177.300 -0.185 0.000 1.157 80 P CA 1.548 64.558 63.100 -0.150 0.000 0.880 80 P CB 0.030 31.647 31.700 -0.138 0.000 0.791 81 R N -0.646 119.635 120.500 -0.365 0.000 2.120 81 R HA -0.077 4.264 4.340 0.000 0.000 0.234 81 R C 2.274 178.553 176.300 -0.034 0.000 1.123 81 R CA 0.954 56.947 56.100 -0.178 0.000 0.975 81 R CB -0.838 29.358 30.300 -0.174 0.000 0.866 81 R HN 0.184 nan 8.270 nan 0.000 0.446 82 L N 0.745 121.986 121.223 0.029 0.000 2.044 82 L HA -0.127 4.213 4.340 0.000 0.000 0.205 82 L C 2.352 179.235 176.870 0.022 0.000 1.075 82 L CA 1.497 56.417 54.840 0.134 0.000 0.747 82 L CB -0.261 41.951 42.059 0.255 0.000 0.903 82 L HN 0.211 nan 8.230 nan 0.000 0.435 83 V N -2.882 117.041 119.914 0.015 0.000 2.490 83 V HA -0.235 3.885 4.120 0.000 0.000 0.250 83 V C 2.387 178.444 176.094 -0.061 0.000 1.061 83 V CA 1.205 63.493 62.300 -0.020 0.000 1.064 83 V CB -0.832 31.009 31.823 0.030 0.000 0.670 83 V HN 0.458 nan 8.190 nan 0.000 0.461 84 Q N 0.982 120.752 119.800 -0.049 0.000 2.084 84 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 84 Q C 2.494 178.443 176.000 -0.084 0.000 0.978 84 Q CA 2.292 58.062 55.803 -0.055 0.000 0.844 84 Q CB -0.741 27.972 28.738 -0.042 0.000 0.898 84 Q HN 0.767 nan 8.270 nan 0.000 0.426 85 A N 0.518 123.287 122.820 -0.086 0.000 1.898 85 A HA -0.129 4.191 4.320 0.000 0.000 0.216 85 A C 2.094 179.475 177.584 -0.338 0.000 1.181 85 A CA 0.898 52.865 52.037 -0.117 0.000 0.620 85 A CB -0.473 18.543 19.000 0.026 0.000 0.819 85 A HN 0.252 nan 8.150 nan 0.000 0.442 86 L N 0.905 121.859 121.223 -0.449 0.000 2.012 86 L HA -0.182 4.158 4.340 0.000 0.000 0.210 86 L C 3.063 179.752 176.870 -0.301 0.000 1.073 86 L CA 2.607 57.100 54.840 -0.578 0.000 0.748 86 L CB -1.179 40.561 42.059 -0.532 0.000 0.891 86 L HN 0.618 nan 8.230 nan 0.000 0.431 87 S N -1.273 114.310 115.700 -0.196 0.000 2.368 87 S HA -0.273 4.198 4.470 0.000 0.000 0.225 87 S C 2.107 176.623 174.600 -0.139 0.000 1.030 87 S CA 1.363 59.484 58.200 -0.131 0.000 0.999 87 S CB -0.464 62.690 63.200 -0.078 0.000 0.844 87 S HN 0.391 nan 8.310 nan 0.000 0.459 88 K N 0.451 120.765 120.400 -0.144 0.000 2.032 88 K HA -0.087 4.234 4.320 0.000 0.000 0.209 88 K C 2.193 178.701 176.600 -0.153 0.000 1.048 88 K CA 1.552 57.767 56.287 -0.121 0.000 0.927 88 K CB -0.385 32.061 32.500 -0.089 0.000 0.712 88 K HN 0.388 nan 8.250 nan 0.000 0.441 89 L N 0.070 121.148 121.223 -0.242 0.000 1.988 89 L HA -0.163 4.177 4.340 0.000 0.000 0.207 89 L C 1.959 178.588 176.870 -0.401 0.000 1.071 89 L CA 1.761 56.403 54.840 -0.330 0.000 0.744 89 L CB -0.722 41.032 42.059 -0.510 0.000 0.893 89 L HN 0.197 nan 8.230 nan 0.000 0.433 90 Y N -0.366 119.748 120.300 -0.310 0.000 2.352 90 Y HA -0.134 4.417 4.550 0.001 0.000 0.292 90 Y C 2.782 178.519 175.900 -0.272 0.000 1.136 90 Y CA 1.352 59.233 58.100 -0.364 0.000 1.227 90 Y CB -0.795 37.230 38.460 -0.726 0.000 0.991 90 Y HN 0.224 nan 8.280 nan 0.000 0.545 91 S N -0.267 115.360 115.700 -0.120 0.000 2.370 91 S HA -0.255 4.215 4.470 0.000 0.000 0.226 91 S C 1.939 176.479 174.600 -0.101 0.000 1.033 91 S CA 1.479 59.606 58.200 -0.122 0.000 1.011 91 S CB -0.277 62.856 63.200 -0.113 0.000 0.852 91 S HN 0.557 nan 8.310 nan 0.000 0.457 92 Q N -0.040 119.703 119.800 -0.095 0.000 2.046 92 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 92 Q C 1.994 177.966 176.000 -0.046 0.000 0.975 92 Q CA 0.949 56.712 55.803 -0.067 0.000 0.836 92 Q CB -0.219 28.483 28.738 -0.061 0.000 0.896 92 Q HN 0.311 nan 8.270 nan 0.000 0.428 93 L N -0.013 121.179 121.223 -0.050 0.000 2.093 93 L HA -0.112 4.228 4.340 0.000 0.000 0.208 93 L C 2.184 179.087 176.870 0.054 0.000 1.085 93 L CA 1.375 56.220 54.840 0.008 0.000 0.755 93 L CB -0.613 41.453 42.059 0.011 0.000 0.904 93 L HN 0.231 nan 8.230 nan 0.000 0.435 94 V N -4.411 115.528 119.914 0.040 0.000 3.621 94 V HA 0.243 4.363 4.120 0.000 0.000 0.285 94 V C 0.680 176.747 176.094 -0.045 0.000 1.346 94 V CA 0.369 62.697 62.300 0.046 0.000 1.104 94 V CB -0.291 31.597 31.823 0.109 0.000 0.913 94 V HN 0.439 nan 8.190 nan 0.000 0.432 95 D N 1.691 122.052 120.400 -0.065 0.000 2.689 95 D HA -0.211 4.430 4.640 0.000 0.000 0.237 95 D C 0.297 176.512 176.300 -0.142 0.000 1.148 95 D CA 1.574 55.524 54.000 -0.084 0.000 0.656 95 D CB -0.677 40.092 40.800 -0.052 0.000 1.050 95 D HN 0.989 nan 8.370 nan 0.000 0.426 96 R N -2.220 118.157 120.500 -0.205 0.000 2.781 96 R HA 0.651 4.991 4.340 0.000 0.000 0.269 96 R C -0.771 175.386 176.300 -0.237 0.000 1.025 96 R CA -0.671 55.269 56.100 -0.266 0.000 0.914 96 R CB 0.648 30.671 30.300 -0.462 0.000 1.236 96 R HN 0.086 nan 8.270 nan 0.000 0.465 97 T N 0.229 114.662 114.554 -0.202 0.000 2.727 97 T HA 0.434 4.784 4.350 0.000 0.000 0.298 97 T C 0.221 174.839 174.700 -0.137 0.000 0.942 97 T CA -0.668 61.347 62.100 -0.142 0.000 0.997 97 T CB -0.100 68.713 68.868 -0.092 0.000 0.917 97 T HN 0.427 nan 8.240 nan 0.000 0.487 98 I N 4.672 125.175 120.570 -0.113 0.000 2.342 98 I HA 0.239 4.410 4.170 0.000 0.000 0.291 98 I C 0.803 176.924 176.117 0.007 0.000 1.010 98 I CA -0.824 60.457 61.300 -0.031 0.000 1.308 98 I CB 0.866 38.863 38.000 -0.005 0.000 1.400 98 I HN 0.639 nan 8.210 nan 0.000 0.488 99 N N 9.473 128.207 118.700 0.055 0.000 2.420 99 N HA 0.116 4.856 4.740 0.000 0.000 0.262 99 N C -1.631 173.910 175.510 0.052 0.000 1.144 99 N CA -1.756 51.322 53.050 0.048 0.000 0.952 99 N CB 1.317 39.843 38.487 0.066 0.000 1.081 99 N HN 0.324 nan 8.380 nan 0.000 0.480 100 P HA -0.096 nan 4.420 nan 0.000 0.223 100 P C 1.176 178.509 177.300 0.055 0.000 1.151 100 P CA 1.001 64.115 63.100 0.023 0.000 0.787 100 P CB 0.335 32.032 31.700 -0.004 0.000 0.788 101 M N -0.622 119.019 119.600 0.068 0.000 2.394 101 M HA 0.026 4.506 4.480 0.000 0.000 0.266 101 M C 1.874 178.249 176.300 0.125 0.000 1.098 101 M CA 1.862 57.225 55.300 0.105 0.000 1.149 101 M CB -1.846 30.810 32.600 0.094 0.000 1.369 101 M HN 0.084 nan 8.290 nan 0.000 0.450 102 T N -3.378 111.231 114.554 0.093 0.000 2.990 102 T HA 0.199 4.549 4.350 0.000 0.000 0.249 102 T C 1.250 175.982 174.700 0.055 0.000 1.039 102 T CA 0.112 62.255 62.100 0.072 0.000 1.036 102 T CB 0.181 69.095 68.868 0.076 0.000 0.994 102 T HN 0.358 nan 8.240 nan 0.000 0.489 103 E N 0.601 120.856 120.200 0.091 0.000 2.603 103 E HA 0.372 4.722 4.350 0.000 0.000 0.211 103 E C -0.861 175.824 176.600 0.141 0.000 0.995 103 E CA -0.165 56.316 56.400 0.134 0.000 0.990 103 E CB 1.496 31.347 29.700 0.252 0.000 1.036 103 E HN 0.266 nan 8.360 nan 0.000 0.475 104 V N 1.779 121.748 119.914 0.092 0.000 2.638 104 V HA 0.387 4.507 4.120 0.000 0.000 0.306 104 V C -1.138 174.992 176.094 0.059 0.000 1.052 104 V CA -0.978 61.379 62.300 0.096 0.000 0.885 104 V CB 2.256 34.114 31.823 0.059 0.000 0.999 104 V HN 0.038 nan 8.190 nan 0.000 0.424 105 L N 5.434 126.693 121.223 0.060 0.000 2.376 105 L HA 0.741 5.081 4.340 0.000 0.000 0.275 105 L C -0.643 176.271 176.870 0.074 0.000 0.987 105 L CA -0.122 54.715 54.840 -0.006 0.000 0.828 105 L CB 1.992 43.974 42.059 -0.128 0.000 1.249 105 L HN 0.453 nan 8.230 nan 0.000 0.409 106 V N 3.735 123.695 119.914 0.077 0.000 2.567 106 V HA 0.740 4.860 4.120 0.000 0.000 0.289 106 V C 0.419 176.549 176.094 0.060 0.000 1.049 106 V CA 0.090 62.497 62.300 0.177 0.000 0.969 106 V CB 1.542 33.505 31.823 0.233 0.000 0.995 106 V HN 0.955 nan 8.190 nan 0.000 0.471 107 T N 0.532 115.179 114.554 0.155 0.000 2.865 107 T HA 0.544 4.894 4.350 0.000 0.000 0.294 107 T C -0.577 174.245 174.700 0.203 0.000 1.119 107 T CA -0.756 61.439 62.100 0.159 0.000 1.007 107 T CB 1.612 70.555 68.868 0.126 0.000 1.225 107 T HN 0.180 nan 8.240 nan 0.000 0.515 108 V N 2.346 122.388 119.914 0.213 0.000 2.242 108 V HA 0.537 4.657 4.120 0.000 0.000 0.242 108 V C 1.390 177.580 176.094 0.159 0.000 1.240 108 V CA 0.863 63.266 62.300 0.172 0.000 1.211 108 V CB -1.175 30.733 31.823 0.141 0.000 1.338 108 V HN 1.503 nan 8.190 nan 0.000 0.499 109 G N 4.025 112.910 108.800 0.142 0.000 2.829 109 G HA2 0.074 4.034 3.960 0.000 0.000 0.628 109 G HA3 0.074 4.034 3.960 0.000 0.000 0.628 109 G C 0.758 175.683 174.900 0.042 0.000 1.412 109 G CA -0.169 44.993 45.100 0.103 0.000 0.864 109 G HN 1.153 nan 8.290 nan 0.000 0.544 110 A N -0.599 122.180 122.820 -0.068 0.000 2.024 110 A HA 0.026 4.346 4.320 0.000 0.000 0.220 110 A C 1.996 179.589 177.584 0.015 0.000 1.164 110 A CA 2.567 54.525 52.037 -0.132 0.000 0.643 110 A CB -0.486 18.345 19.000 -0.282 0.000 0.806 110 A HN 1.079 nan 8.150 nan 0.000 0.451 111 Y N -0.278 120.041 120.300 0.032 0.000 2.081 111 Y HA -0.249 4.300 4.550 -0.001 0.000 0.280 111 Y C 2.600 178.600 175.900 0.167 0.000 1.163 111 Y CA 2.265 60.446 58.100 0.136 0.000 1.135 111 Y CB -0.018 38.520 38.460 0.130 0.000 0.970 111 Y HN 0.434 nan 8.280 nan 0.000 0.498 112 E N -0.209 120.182 120.200 0.318 0.000 2.274 112 E HA -0.142 4.208 4.350 0.000 0.000 0.194 112 E C 2.142 178.898 176.600 0.261 0.000 0.996 112 E CA 0.681 57.264 56.400 0.304 0.000 0.840 112 E CB -0.053 29.802 29.700 0.258 0.000 0.772 112 E HN 0.477 nan 8.360 nan 0.000 0.491 113 A N 1.003 123.914 122.820 0.151 0.000 1.898 113 A HA -0.110 4.210 4.320 0.000 0.000 0.216 113 A C 2.193 179.815 177.584 0.063 0.000 1.181 113 A CA 0.754 52.834 52.037 0.072 0.000 0.620 113 A CB -0.518 18.470 19.000 -0.020 0.000 0.819 113 A HN 0.254 nan 8.150 nan 0.000 0.442 114 L N -2.179 119.090 121.223 0.078 0.000 2.046 114 L HA -0.201 4.139 4.340 0.000 0.000 0.208 114 L C 2.563 179.511 176.870 0.129 0.000 1.077 114 L CA 1.814 56.696 54.840 0.070 0.000 0.747 114 L CB -0.643 41.478 42.059 0.104 0.000 0.896 114 L HN 0.566 nan 8.230 nan 0.000 0.432 115 Y N 0.564 120.931 120.300 0.111 0.000 2.128 115 Y HA -0.318 4.231 4.550 -0.002 0.000 0.284 115 Y C 2.467 178.421 175.900 0.090 0.000 1.154 115 Y CA 1.543 59.721 58.100 0.129 0.000 1.149 115 Y CB -0.308 38.262 38.460 0.183 0.000 0.976 115 Y HN 0.118 nan 8.280 nan 0.000 0.505 116 A N -0.847 122.057 122.820 0.139 0.000 1.969 116 A HA -0.142 4.179 4.320 0.000 0.000 0.218 116 A C 2.245 179.799 177.584 -0.051 0.000 1.169 116 A CA 2.101 54.165 52.037 0.045 0.000 0.635 116 A CB -1.360 17.722 19.000 0.136 0.000 0.810 116 A HN 0.616 nan 8.150 nan 0.000 0.445 117 T N -1.578 112.960 114.554 -0.027 0.000 2.812 117 T HA -0.011 4.340 4.350 0.000 0.000 0.264 117 T C 1.848 176.528 174.700 -0.033 0.000 1.042 117 T CA 1.350 63.443 62.100 -0.012 0.000 1.140 117 T CB -0.484 68.362 68.868 -0.035 0.000 0.870 117 T HN 0.312 nan 8.240 nan 0.000 0.445 118 I N 0.984 121.498 120.570 -0.093 0.000 2.233 118 I HA -0.116 4.054 4.170 0.000 0.000 0.243 118 I C 3.142 179.156 176.117 -0.172 0.000 1.093 118 I CA 1.068 62.297 61.300 -0.118 0.000 1.380 118 I CB -0.386 37.552 38.000 -0.102 0.000 1.067 118 I HN 0.171 nan 8.210 nan 0.000 0.413 119 Q N 0.559 120.181 119.800 -0.297 0.000 2.170 119 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 119 Q C 2.254 178.127 176.000 -0.211 0.000 0.976 119 Q CA 1.711 57.334 55.803 -0.301 0.000 0.858 119 Q CB -0.482 27.973 28.738 -0.471 0.000 0.907 119 Q HN 0.629 nan 8.270 nan 0.000 0.433 120 G N -0.859 107.811 108.800 -0.216 0.000 2.464 120 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 120 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 120 G C 1.095 175.708 174.900 -0.480 0.000 1.138 120 G CA 0.351 45.262 45.100 -0.315 0.000 0.793 120 G HN 0.358 nan 8.290 nan 0.000 0.539 121 H N -1.466 117.536 119.070 -0.113 0.000 3.233 121 H HA 0.302 4.858 4.556 0.000 0.000 0.263 121 H C -0.410 174.854 175.328 -0.107 0.000 1.168 121 H CA -0.118 55.867 56.048 -0.105 0.000 1.159 121 H CB 1.372 31.066 29.762 -0.114 0.000 1.593 121 H HN 0.046 nan 8.280 nan 0.000 0.580 122 V N 2.170 122.062 119.914 -0.035 0.000 2.357 122 V HA 0.180 4.300 4.120 0.000 0.000 0.284 122 V C 0.023 176.072 176.094 -0.074 0.000 1.018 122 V CA -0.619 61.643 62.300 -0.063 0.000 0.841 122 V CB 2.261 34.030 31.823 -0.089 0.000 0.991 122 V HN 0.137 nan 8.190 nan 0.000 0.437 123 D N 2.346 122.708 120.400 -0.062 0.000 2.442 123 D HA 0.316 4.956 4.640 0.000 0.000 0.254 123 D C -0.073 176.191 176.300 -0.059 0.000 1.069 123 D CA -0.653 53.312 54.000 -0.058 0.000 1.017 123 D CB 1.473 42.245 40.800 -0.045 0.000 1.172 123 D HN 0.394 nan 8.370 nan 0.000 0.561 124 E N -0.118 120.052 120.200 -0.051 0.000 2.585 124 E HA 0.307 4.657 4.350 0.000 0.000 0.252 124 E C 0.976 177.546 176.600 -0.050 0.000 0.981 124 E CA 0.888 57.258 56.400 -0.049 0.000 0.943 124 E CB 0.244 29.921 29.700 -0.038 0.000 0.923 124 E HN 0.712 nan 8.360 nan 0.000 0.486 125 G N 3.760 112.526 108.800 -0.057 0.000 2.199 125 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 125 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 125 G C 0.025 174.882 174.900 -0.072 0.000 0.982 125 G CA 0.118 45.182 45.100 -0.059 0.000 0.632 125 G HN 0.528 nan 8.290 nan 0.000 0.529 126 D N 1.896 122.250 120.400 -0.077 0.000 2.493 126 D HA 0.357 4.998 4.640 0.000 0.000 0.240 126 D C 0.811 177.034 176.300 -0.127 0.000 1.142 126 D CA 0.545 54.490 54.000 -0.092 0.000 0.872 126 D CB 0.539 41.288 40.800 -0.084 0.000 1.173 126 D HN 0.573 nan 8.370 nan 0.000 0.467 127 E N 0.599 120.706 120.200 -0.154 0.000 2.301 127 E HA 0.399 4.749 4.350 0.000 0.000 0.275 127 E C -0.642 175.809 176.600 -0.250 0.000 1.030 127 E CA -0.701 55.574 56.400 -0.209 0.000 0.852 127 E CB 1.644 31.204 29.700 -0.233 0.000 1.060 127 E HN 0.083 nan 8.360 nan 0.000 0.401 128 V N 3.970 123.710 119.914 -0.291 0.000 2.483 128 V HA 0.239 4.360 4.120 0.000 0.000 0.297 128 V C -0.384 175.471 176.094 -0.399 0.000 1.027 128 V CA -0.916 61.194 62.300 -0.317 0.000 0.855 128 V CB 1.249 32.909 31.823 -0.272 0.000 0.995 128 V HN 0.564 nan 8.190 nan 0.000 0.424 129 I N 5.633 125.959 120.570 -0.406 0.000 2.365 129 I HA 0.611 4.781 4.170 0.000 0.000 0.291 129 I C -0.564 175.364 176.117 -0.315 0.000 1.004 129 I CA 0.439 61.498 61.300 -0.402 0.000 1.311 129 I CB 0.617 38.360 38.000 -0.428 0.000 1.401 129 I HN 0.516 nan 8.210 nan 0.000 0.491 130 I N 7.752 128.125 120.570 -0.329 0.000 2.436 130 I HA 0.388 4.558 4.170 0.000 0.000 0.289 130 I C -0.506 175.646 176.117 0.059 0.000 1.010 130 I CA -0.658 60.536 61.300 -0.178 0.000 1.098 130 I CB 1.705 39.484 38.000 -0.369 0.000 1.266 130 I HN 0.529 nan 8.210 nan 0.000 0.434 131 I N 6.124 126.793 120.570 0.165 0.000 2.337 131 I HA 0.167 4.337 4.170 0.000 0.000 0.291 131 I C 0.283 176.624 176.117 0.374 0.000 1.046 131 I CA -0.258 61.181 61.300 0.232 0.000 1.324 131 I CB 0.451 38.555 38.000 0.174 0.000 1.409 131 I HN 0.560 nan 8.210 nan 0.000 0.494 132 E N 8.177 128.590 120.200 0.356 0.000 2.319 132 E HA 0.291 4.641 4.350 0.000 0.000 0.268 132 E C -2.311 174.296 176.600 0.010 0.000 1.050 132 E CA -1.925 54.609 56.400 0.224 0.000 0.878 132 E CB 0.367 30.174 29.700 0.179 0.000 1.066 132 E HN 0.318 nan 8.360 nan 0.000 0.406 133 P HA -0.020 nan 4.420 nan 0.000 0.268 133 P C -1.047 176.195 177.300 -0.097 0.000 1.204 133 P CA 0.229 62.958 63.100 -0.619 0.000 0.768 133 P CB 0.093 31.399 31.700 -0.656 0.000 0.842 134 F N 0.589 120.466 119.950 -0.122 0.000 2.522 134 F HA 0.548 5.074 4.527 -0.000 0.000 0.324 134 F C -0.133 175.494 175.800 -0.288 0.000 1.077 134 F CA -2.193 55.763 58.000 -0.073 0.000 0.944 134 F CB 0.480 39.570 39.000 0.151 0.000 1.175 134 F HN 0.139 nan 8.300 nan 0.000 0.468 135 F N 4.439 124.050 119.950 -0.564 0.000 2.580 135 F HA -0.041 4.487 4.527 0.002 0.000 0.398 135 F C 1.776 177.343 175.800 -0.388 0.000 1.023 135 F CA 0.058 57.667 58.000 -0.651 0.000 1.188 135 F CB 0.580 39.111 39.000 -0.781 0.000 1.005 135 F HN 0.805 nan 8.300 nan 0.000 0.546 136 D N 4.369 124.303 120.400 -0.776 0.000 2.218 136 D HA -0.245 4.395 4.640 0.000 0.000 0.204 136 D C 2.135 178.369 176.300 -0.110 0.000 0.976 136 D CA 1.322 55.151 54.000 -0.286 0.000 0.853 136 D CB -1.106 39.561 40.800 -0.222 0.000 0.939 136 D HN 0.653 nan 8.370 nan 0.000 0.481 137 C N -0.397 118.694 119.300 -0.349 0.000 2.437 137 C HA -0.050 4.410 4.460 0.000 0.000 0.283 137 C C 2.472 177.621 174.990 0.265 0.000 1.424 137 C CA -0.266 58.787 59.018 0.058 0.000 1.782 137 C CB -1.710 26.065 27.740 0.058 0.000 1.833 137 C HN 0.116 nan 8.230 nan 0.000 0.532 138 Y N 2.035 122.453 120.300 0.196 0.000 2.145 138 Y HA -0.090 4.459 4.550 -0.001 0.000 0.286 138 Y C 2.678 178.603 175.900 0.041 0.000 1.145 138 Y CA 1.682 59.846 58.100 0.106 0.000 1.148 138 Y CB -1.332 37.165 38.460 0.062 0.000 0.981 138 Y HN 0.520 nan 8.280 nan 0.000 0.507 139 E N 0.354 120.694 120.200 0.234 0.000 2.031 139 E HA -0.170 4.180 4.350 0.000 0.000 0.193 139 E C -0.630 176.070 176.600 0.167 0.000 0.994 139 E CA 1.589 58.084 56.400 0.159 0.000 0.800 139 E CB -0.840 29.028 29.700 0.279 0.000 0.752 139 E HN 0.230 nan 8.360 nan 0.000 0.447 140 P HA -0.168 nan 4.420 nan 0.000 0.218 140 P C 1.455 178.859 177.300 0.175 0.000 1.149 140 P CA 1.452 64.668 63.100 0.193 0.000 0.817 140 P CB -0.134 31.714 31.700 0.246 0.000 0.785 141 M N -0.850 118.874 119.600 0.206 0.000 2.099 141 M HA -0.100 4.380 4.480 0.000 0.000 0.262 141 M C 2.273 178.600 176.300 0.045 0.000 1.067 141 M CA 1.508 56.919 55.300 0.185 0.000 1.124 141 M CB -1.015 31.727 32.600 0.237 0.000 1.353 141 M HN -0.237 nan 8.290 nan 0.000 0.410 142 V N 0.993 120.917 119.914 0.017 0.000 2.252 142 V HA -0.321 3.800 4.120 0.000 0.000 0.249 142 V C 2.210 178.267 176.094 -0.062 0.000 1.056 142 V CA 2.001 64.267 62.300 -0.056 0.000 1.022 142 V CB -0.794 30.972 31.823 -0.095 0.000 0.641 142 V HN 0.461 nan 8.190 nan 0.000 0.445 143 K N 0.231 120.612 120.400 -0.032 0.000 2.097 143 K HA -0.126 4.194 4.320 0.000 0.000 0.206 143 K C 2.238 178.765 176.600 -0.122 0.000 1.049 143 K CA 1.476 57.731 56.287 -0.053 0.000 0.933 143 K CB -0.441 32.054 32.500 -0.007 0.000 0.717 143 K HN 0.494 nan 8.250 nan 0.000 0.442 144 A N 1.184 123.905 122.820 -0.165 0.000 2.015 144 A HA -0.030 4.290 4.320 0.000 0.000 0.219 144 A C 2.154 179.613 177.584 -0.208 0.000 1.163 144 A CA 1.603 53.436 52.037 -0.341 0.000 0.646 144 A CB -0.390 18.368 19.000 -0.402 0.000 0.806 144 A HN 0.315 nan 8.150 nan 0.000 0.448 145 A N -1.868 120.871 122.820 -0.135 0.000 2.251 145 A HA 0.432 4.753 4.320 0.000 0.000 0.209 145 A C 1.646 179.170 177.584 -0.101 0.000 1.187 145 A CA 1.087 53.053 52.037 -0.119 0.000 0.823 145 A CB -0.785 18.139 19.000 -0.127 0.000 0.846 145 A HN 1.816 nan 8.150 nan 0.000 0.486 146 G N -1.818 106.922 108.800 -0.101 0.000 2.132 146 G HA2 -0.014 3.946 3.960 0.000 0.000 0.234 146 G HA3 -0.014 3.946 3.960 0.000 0.000 0.234 146 G C 0.640 175.492 174.900 -0.079 0.000 0.989 146 G CA 0.262 45.313 45.100 -0.082 0.000 0.676 146 G HN 1.302 nan 8.290 nan 0.000 0.522 147 G N -0.890 107.855 108.800 -0.091 0.000 2.522 147 G HA2 0.659 4.620 3.960 0.000 0.000 0.304 147 G HA3 0.659 4.620 3.960 0.000 0.000 0.304 147 G C -0.151 174.685 174.900 -0.107 0.000 1.210 147 G CA -0.943 44.096 45.100 -0.103 0.000 0.960 147 G HN 0.650 nan 8.290 nan 0.000 0.497 148 I N 1.696 122.185 120.570 -0.135 0.000 2.420 148 I HA 0.245 4.415 4.170 0.000 0.000 0.282 148 I C -2.339 173.641 176.117 -0.229 0.000 1.019 148 I CA -1.926 59.288 61.300 -0.143 0.000 1.130 148 I CB 2.503 40.430 38.000 -0.122 0.000 1.262 148 I HN 0.189 nan 8.210 nan 0.000 0.454 149 P HA 0.266 nan 4.420 nan 0.000 0.275 149 P C -0.970 175.933 177.300 -0.662 0.000 1.227 149 P CA -0.508 62.258 63.100 -0.555 0.000 0.781 149 P CB 0.656 31.949 31.700 -0.679 0.000 0.906 150 R N 2.829 122.886 120.500 -0.739 0.000 2.476 150 R HA 0.468 4.808 4.340 0.000 0.000 0.305 150 R C -0.768 175.176 176.300 -0.594 0.000 0.965 150 R CA -0.499 55.278 56.100 -0.537 0.000 0.867 150 R CB 0.663 30.754 30.300 -0.348 0.000 1.176 150 R HN 0.407 nan 8.270 nan 0.000 0.447 151 F N 2.646 122.558 119.950 -0.064 0.000 2.422 151 F HA 0.575 5.100 4.527 -0.003 0.000 0.333 151 F C 0.680 176.493 175.800 0.022 0.000 1.095 151 F CA -0.946 57.043 58.000 -0.018 0.000 1.038 151 F CB 1.461 40.487 39.000 0.042 0.000 1.156 151 F HN 0.315 nan 8.300 nan 0.000 0.483 152 I N 5.315 126.029 120.570 0.240 0.000 2.512 152 I HA 0.457 4.627 4.170 0.000 0.000 0.287 152 I C -2.745 173.497 176.117 0.207 0.000 1.069 152 I CA -2.545 58.864 61.300 0.181 0.000 1.056 152 I CB 2.513 40.580 38.000 0.110 0.000 1.229 152 I HN 0.266 nan 8.210 nan 0.000 0.429 153 P HA 0.287 nan 4.420 nan 0.000 0.288 153 P C -1.007 176.404 177.300 0.184 0.000 1.267 153 P CA -0.394 62.844 63.100 0.230 0.000 0.815 153 P CB 1.432 33.294 31.700 0.270 0.000 0.989 154 L N 3.529 124.872 121.223 0.200 0.000 2.416 154 L HA 0.278 4.618 4.340 0.000 0.000 0.272 154 L C 1.052 178.092 176.870 0.283 0.000 1.161 154 L CA 0.378 55.349 54.840 0.218 0.000 0.845 154 L CB -0.020 42.160 42.059 0.202 0.000 1.119 154 L HN 0.272 nan 8.230 nan 0.000 0.464 155 K N 3.763 124.209 120.400 0.076 0.000 2.464 155 K HA 0.491 4.811 4.320 0.000 0.000 0.253 155 K C -2.656 173.648 176.600 -0.492 0.000 0.933 155 K CA -1.925 54.228 56.287 -0.224 0.000 0.801 155 K CB 2.206 34.631 32.500 -0.126 0.000 1.271 155 K HN 0.199 nan 8.250 nan 0.000 0.430 156 P HA 0.073 nan 4.420 nan 0.000 0.280 156 P C -0.593 176.474 177.300 -0.389 0.000 1.244 156 P CA -0.365 62.193 63.100 -0.903 0.000 0.784 156 P CB 0.381 31.442 31.700 -1.066 0.000 0.913 157 N N 1.314 119.874 118.700 -0.232 0.000 2.276 157 N HA 0.085 4.825 4.740 0.000 0.000 0.212 157 N C -0.063 175.394 175.510 -0.089 0.000 1.127 157 N CA 0.032 53.008 53.050 -0.125 0.000 0.834 157 N CB 0.209 38.654 38.487 -0.070 0.000 1.014 157 N HN 0.262 nan 8.380 nan 0.000 0.491 158 K N -0.576 119.760 120.400 -0.106 0.000 2.502 158 K HA 0.445 4.765 4.320 0.000 0.000 0.257 158 K C -1.204 175.361 176.600 -0.059 0.000 0.938 158 K CA -0.671 55.583 56.287 -0.055 0.000 0.819 158 K CB 2.053 34.543 32.500 -0.016 0.000 1.333 158 K HN 0.259 nan 8.250 nan 0.000 0.434 159 T N -1.384 113.150 114.554 -0.034 0.000 2.916 159 T HA 0.796 5.146 4.350 0.000 0.000 0.292 159 T C 0.289 174.985 174.700 -0.007 0.000 1.055 159 T CA -0.274 61.811 62.100 -0.025 0.000 1.009 159 T CB 1.697 70.542 68.868 -0.038 0.000 1.118 159 T HN 0.870 nan 8.240 nan 0.000 0.497 160 G N -0.165 108.633 108.800 -0.003 0.000 2.846 160 G HA2 0.340 4.301 3.960 0.000 0.000 0.660 160 G HA3 0.340 4.301 3.960 0.000 0.000 0.660 160 G C 0.583 175.496 174.900 0.023 0.000 1.464 160 G CA 0.103 45.205 45.100 0.002 0.000 0.891 160 G HN 2.490 nan 8.290 nan 0.000 0.552 161 G N -0.966 107.848 108.800 0.023 0.000 2.582 161 G HA2 0.251 4.211 3.960 0.000 0.000 0.288 161 G HA3 0.251 4.211 3.960 0.000 0.000 0.288 161 G C 0.889 175.821 174.900 0.053 0.000 1.247 161 G CA 1.796 46.915 45.100 0.033 0.000 0.972 161 G HN 2.955 nan 8.290 nan 0.000 0.557 162 T N -0.267 114.319 114.554 0.054 0.000 2.771 162 T HA 0.675 5.026 4.350 0.000 0.000 0.281 162 T C 0.474 175.225 174.700 0.086 0.000 0.982 162 T CA 0.058 62.202 62.100 0.074 0.000 0.978 162 T CB 0.804 69.703 68.868 0.052 0.000 0.930 162 T HN 1.459 nan 8.240 nan 0.000 0.447 163 I N 1.143 121.788 120.570 0.125 0.000 3.449 163 I HA 0.868 5.038 4.170 0.000 0.000 0.294 163 I C 0.037 176.252 176.117 0.162 0.000 1.163 163 I CA -1.213 60.169 61.300 0.137 0.000 1.010 163 I CB 1.743 39.835 38.000 0.152 0.000 1.307 163 I HN 0.646 nan 8.210 nan 0.000 0.518 164 S N -0.174 115.630 115.700 0.173 0.000 2.607 164 S HA 0.361 4.831 4.470 0.000 0.000 0.303 164 S C 0.811 175.537 174.600 0.209 0.000 1.086 164 S CA -0.069 58.225 58.200 0.156 0.000 0.995 164 S CB 1.555 64.834 63.200 0.132 0.000 1.084 164 S HN 0.854 nan 8.310 nan 0.000 0.507 165 S N 2.746 118.515 115.700 0.115 0.000 2.447 165 S HA -0.019 4.451 4.470 0.000 0.000 0.233 165 S C 1.941 176.605 174.600 0.107 0.000 1.006 165 S CA 0.821 59.075 58.200 0.090 0.000 0.957 165 S CB -0.822 62.342 63.200 -0.060 0.000 0.773 165 S HN 1.009 nan 8.310 nan 0.000 0.507 166 A N 2.477 125.312 122.820 0.024 0.000 1.972 166 A HA -0.123 4.197 4.320 0.000 0.000 0.219 166 A C 1.839 179.479 177.584 0.093 0.000 1.169 166 A CA 1.607 53.654 52.037 0.018 0.000 0.635 166 A CB -0.671 18.329 19.000 0.000 0.000 0.810 166 A HN 0.516 nan 8.150 nan 0.000 0.446 167 D N -1.488 118.997 120.400 0.141 0.000 2.269 167 D HA -0.077 4.563 4.640 0.000 0.000 0.208 167 D C -0.237 176.095 176.300 0.052 0.000 0.963 167 D CA 0.421 54.474 54.000 0.088 0.000 0.864 167 D CB -0.218 40.622 40.800 0.067 0.000 0.936 167 D HN 0.626 nan 8.370 nan 0.000 0.505 168 W N 1.914 123.200 121.300 -0.024 0.000 2.485 168 W HA 0.289 4.949 4.660 -0.000 0.000 0.315 168 W C 0.364 176.852 176.519 -0.052 0.000 1.304 168 W CA -0.519 56.802 57.345 -0.040 0.000 1.345 168 W CB 0.293 29.709 29.460 -0.072 0.000 1.368 168 W HN -0.314 nan 8.180 nan 0.000 0.497 169 V N 2.248 122.222 119.914 0.100 0.000 2.962 169 V HA 0.589 4.709 4.120 0.000 0.000 0.313 169 V C -0.703 175.424 176.094 0.054 0.000 1.099 169 V CA -1.564 60.772 62.300 0.061 0.000 0.971 169 V CB 1.607 33.448 31.823 0.030 0.000 1.028 169 V HN 0.124 nan 8.190 nan 0.000 0.430 170 L N 2.576 123.830 121.223 0.052 0.000 2.417 170 L HA 0.453 4.793 4.340 0.000 0.000 0.268 170 L C 0.433 177.328 176.870 0.042 0.000 1.158 170 L CA 0.459 55.332 54.840 0.055 0.000 0.819 170 L CB 0.483 42.577 42.059 0.058 0.000 1.112 170 L HN 0.953 nan 8.230 nan 0.000 0.458 171 D N 2.039 122.465 120.400 0.044 0.000 2.338 171 D HA -0.013 4.627 4.640 0.000 0.000 0.255 171 D C 0.731 177.056 176.300 0.042 0.000 1.237 171 D CA 0.007 54.029 54.000 0.036 0.000 0.883 171 D CB 0.568 41.390 40.800 0.036 0.000 1.087 171 D HN 0.355 nan 8.370 nan 0.000 0.485 172 N N 3.767 122.487 118.700 0.034 0.000 2.309 172 N HA -0.126 4.614 4.740 0.000 0.000 0.182 172 N C 1.038 176.570 175.510 0.037 0.000 1.018 172 N CA 0.454 53.525 53.050 0.034 0.000 0.876 172 N CB 0.061 38.562 38.487 0.022 0.000 0.972 172 N HN 0.494 nan 8.380 nan 0.000 0.434 173 N N 1.211 119.932 118.700 0.034 0.000 2.171 173 N HA -0.133 4.607 4.740 0.000 0.000 0.184 173 N C 1.619 177.155 175.510 0.044 0.000 1.021 173 N CA 0.562 53.634 53.050 0.036 0.000 0.854 173 N CB -0.205 38.300 38.487 0.030 0.000 0.994 173 N HN 0.489 nan 8.380 nan 0.000 0.426 174 E N 1.046 121.273 120.200 0.045 0.000 2.077 174 E HA -0.130 4.221 4.350 0.000 0.000 0.193 174 E C 2.003 178.640 176.600 0.063 0.000 0.989 174 E CA 0.520 56.949 56.400 0.049 0.000 0.800 174 E CB 0.013 29.744 29.700 0.051 0.000 0.746 174 E HN 0.193 nan 8.360 nan 0.000 0.452 175 L N 0.933 122.204 121.223 0.080 0.000 2.027 175 L HA -0.188 4.152 4.340 0.000 0.000 0.206 175 L C 2.051 179.034 176.870 0.188 0.000 1.074 175 L CA 1.800 56.717 54.840 0.128 0.000 0.745 175 L CB -0.416 41.716 42.059 0.123 0.000 0.898 175 L HN 0.224 nan 8.230 nan 0.000 0.433 176 E N 0.028 120.295 120.200 0.111 0.000 2.097 176 E HA -0.251 4.099 4.350 0.000 0.000 0.196 176 E C 2.144 178.808 176.600 0.106 0.000 1.000 176 E CA 1.394 57.851 56.400 0.096 0.000 0.804 176 E CB -0.196 29.542 29.700 0.063 0.000 0.740 176 E HN 0.632 nan 8.360 nan 0.000 0.454 177 A N 0.710 123.569 122.820 0.065 0.000 1.978 177 A HA -0.171 4.149 4.320 0.000 0.000 0.220 177 A C 2.008 179.568 177.584 -0.040 0.000 1.170 177 A CA 1.027 53.074 52.037 0.016 0.000 0.636 177 A CB -0.294 18.716 19.000 0.016 0.000 0.810 177 A HN 0.122 nan 8.150 nan 0.000 0.448 178 L N -1.663 119.546 121.223 -0.024 0.000 2.291 178 L HA 0.156 4.497 4.340 0.000 0.000 0.214 178 L C 0.080 176.755 176.870 -0.326 0.000 1.120 178 L CA 0.783 55.530 54.840 -0.156 0.000 0.799 178 L CB -0.946 41.012 42.059 -0.168 0.000 0.925 178 L HN 0.288 nan 8.230 nan 0.000 0.446 179 F N 0.335 120.017 119.950 -0.447 0.000 2.438 179 F HA 0.297 4.825 4.527 0.003 0.000 0.356 179 F C 0.780 175.824 175.800 -1.260 0.000 1.099 179 F CA -0.358 57.152 58.000 -0.816 0.000 1.185 179 F CB 0.248 38.645 39.000 -1.004 0.000 1.115 179 F HN 0.213 nan 8.300 nan 0.000 0.526 180 N N -0.157 117.960 118.700 -0.972 0.000 3.344 180 N HA 0.174 4.914 4.740 0.000 0.000 0.296 180 N C 0.187 175.486 175.510 -0.351 0.000 1.571 180 N CA -0.787 51.755 53.050 -0.847 0.000 0.844 180 N CB 0.423 38.675 38.487 -0.392 0.000 1.718 180 N HN 0.334 nan 8.380 nan 0.000 0.589 181 E N 0.266 120.458 120.200 -0.013 0.000 2.347 181 E HA -0.119 4.231 4.350 0.000 0.000 0.196 181 E C 0.329 176.948 176.600 0.032 0.000 1.008 181 E CA 1.173 57.661 56.400 0.147 0.000 0.852 181 E CB -0.143 29.666 29.700 0.183 0.000 0.783 181 E HN 0.667 nan 8.360 nan 0.000 0.505 182 K N 0.574 120.940 120.400 -0.056 0.000 2.400 182 K HA 0.087 4.407 4.320 0.000 0.000 0.194 182 K C 0.203 176.731 176.600 -0.120 0.000 1.033 182 K CA 0.320 56.560 56.287 -0.078 0.000 1.021 182 K CB 0.249 32.693 32.500 -0.094 0.000 0.808 182 K HN -0.004 nan 8.250 nan 0.000 0.505 183 T N 1.840 116.293 114.554 -0.170 0.000 2.817 183 T HA 0.011 4.362 4.350 0.000 0.000 0.295 183 T C 0.879 175.497 174.700 -0.137 0.000 0.958 183 T CA 0.333 62.289 62.100 -0.240 0.000 1.157 183 T CB 1.095 69.720 68.868 -0.404 0.000 0.898 183 T HN -0.003 nan 8.240 nan 0.000 0.536 184 K N 2.941 123.250 120.400 -0.153 0.000 2.287 184 K HA 0.368 4.688 4.320 0.000 0.000 0.199 184 K C 0.365 176.891 176.600 -0.122 0.000 1.061 184 K CA 0.541 56.765 56.287 -0.105 0.000 0.976 184 K CB 0.422 32.863 32.500 -0.098 0.000 0.898 184 K HN 0.696 nan 8.250 nan 0.000 0.492 185 M N 0.499 119.993 119.600 -0.177 0.000 2.413 185 M HA 0.384 4.865 4.480 0.000 0.000 0.287 185 M C -1.920 174.239 176.300 -0.235 0.000 1.186 185 M CA -0.798 54.391 55.300 -0.185 0.000 0.927 185 M CB 1.805 34.295 32.600 -0.183 0.000 1.715 185 M HN 0.027 nan 8.290 nan 0.000 0.478 186 I N 4.539 124.995 120.570 -0.189 0.000 2.509 186 I HA 0.567 4.737 4.170 0.000 0.000 0.293 186 I C -1.659 174.350 176.117 -0.179 0.000 1.020 186 I CA -0.855 60.331 61.300 -0.190 0.000 1.088 186 I CB 1.667 39.613 38.000 -0.090 0.000 1.267 186 I HN 0.752 nan 8.210 nan 0.000 0.430 187 I N 8.244 128.684 120.570 -0.216 0.000 2.354 187 I HA 0.410 4.580 4.170 0.000 0.000 0.292 187 I C -0.167 175.854 176.117 -0.159 0.000 0.989 187 I CA -0.613 60.520 61.300 -0.278 0.000 1.188 187 I CB 1.430 39.116 38.000 -0.524 0.000 1.342 187 I HN 0.461 nan 8.210 nan 0.000 0.457 188 I N 3.118 123.622 120.570 -0.110 0.000 2.797 188 I HA 0.574 4.744 4.170 0.000 0.000 0.307 188 I C -0.836 175.296 176.117 0.025 0.000 1.033 188 I CA -0.609 60.690 61.300 -0.002 0.000 1.071 188 I CB 2.112 40.116 38.000 0.006 0.000 1.255 188 I HN 0.621 nan 8.210 nan 0.000 0.445 189 N N 2.627 121.409 118.700 0.137 0.000 2.549 189 N HA 0.324 5.064 4.740 0.000 0.000 0.281 189 N C -1.705 173.904 175.510 0.166 0.000 1.084 189 N CA -0.074 53.067 53.050 0.151 0.000 0.862 189 N CB 1.810 40.446 38.487 0.248 0.000 1.333 189 N HN 0.856 nan 8.380 nan 0.000 0.523 190 T N 3.130 117.752 114.554 0.113 0.000 2.971 190 T HA 0.445 4.796 4.350 0.000 0.000 0.304 190 T C -2.908 171.892 174.700 0.166 0.000 1.038 190 T CA -1.261 60.921 62.100 0.135 0.000 1.007 190 T CB 1.589 70.515 68.868 0.097 0.000 1.055 190 T HN 0.273 nan 8.240 nan 0.000 0.451 191 P HA 0.153 nan 4.420 nan 0.000 0.268 191 P C -0.956 176.425 177.300 0.134 0.000 1.208 191 P CA -0.023 63.132 63.100 0.091 0.000 0.777 191 P CB 0.190 31.883 31.700 -0.011 0.000 0.875 192 H N 1.688 120.753 119.070 -0.008 0.000 2.548 192 H HA 0.291 4.847 4.556 -0.000 0.000 0.331 192 H C -0.111 175.184 175.328 -0.055 0.000 1.093 192 H CA -0.153 55.885 56.048 -0.018 0.000 1.367 192 H CB 0.366 30.091 29.762 -0.062 0.000 1.455 192 H HN 0.316 nan 8.280 nan 0.000 0.519 193 N N 5.167 123.554 118.700 -0.522 0.000 2.417 193 N HA 0.194 4.935 4.740 0.000 0.000 0.274 193 N C -2.165 172.756 175.510 -0.982 0.000 0.987 193 N CA -2.124 50.626 53.050 -0.499 0.000 0.912 193 N CB 1.571 39.931 38.487 -0.212 0.000 1.177 193 N HN 0.484 nan 8.380 nan 0.000 0.490 194 P HA 0.084 nan 4.420 nan 0.000 0.261 194 P C 0.898 178.078 177.300 -0.199 0.000 1.268 194 P CA 0.201 62.998 63.100 -0.504 0.000 0.833 194 P CB 0.545 31.920 31.700 -0.542 0.000 1.231 195 L N -0.797 120.395 121.223 -0.052 0.000 2.179 195 L HA 0.164 4.505 4.340 0.000 0.000 0.208 195 L C 1.984 178.816 176.870 -0.063 0.000 1.096 195 L CA 1.404 56.145 54.840 -0.165 0.000 0.779 195 L CB -1.127 40.700 42.059 -0.387 0.000 0.922 195 L HN 0.114 nan 8.230 nan 0.000 0.443 196 G N 0.166 108.972 108.800 0.010 0.000 2.175 196 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 196 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 196 G C 0.424 175.309 174.900 -0.024 0.000 0.982 196 G CA 0.207 45.306 45.100 -0.001 0.000 0.641 196 G HN 0.313 nan 8.290 nan 0.000 0.527 197 K N 0.869 121.247 120.400 -0.037 0.000 2.491 197 K HA 0.328 4.648 4.320 0.000 0.000 0.279 197 K C 0.564 177.139 176.600 -0.042 0.000 1.026 197 K CA 0.400 56.641 56.287 -0.078 0.000 1.070 197 K CB 0.548 32.972 32.500 -0.127 0.000 0.887 197 K HN 0.811 nan 8.250 nan 0.000 0.481 198 V N 5.691 125.549 119.914 -0.094 0.000 2.370 198 V HA 0.328 4.448 4.120 0.000 0.000 0.283 198 V C -0.152 175.921 176.094 -0.035 0.000 1.023 198 V CA -0.792 61.486 62.300 -0.037 0.000 0.857 198 V CB 1.166 32.983 31.823 -0.008 0.000 0.985 198 V HN 0.824 nan 8.190 nan 0.000 0.443 199 M N 5.841 125.436 119.600 -0.008 0.000 2.238 199 M HA 0.269 4.750 4.480 0.000 0.000 0.350 199 M C 0.112 176.411 176.300 -0.002 0.000 1.321 199 M CA -0.006 55.290 55.300 -0.007 0.000 1.097 199 M CB 0.406 33.004 32.600 -0.003 0.000 1.713 199 M HN 0.956 nan 8.290 nan 0.000 0.455 200 D N 1.898 122.306 120.400 0.014 0.000 2.451 200 D HA 0.150 4.790 4.640 0.000 0.000 0.259 200 D C 0.798 177.107 176.300 0.016 0.000 1.201 200 D CA -0.602 53.416 54.000 0.032 0.000 1.028 200 D CB 0.527 41.362 40.800 0.058 0.000 1.095 200 D HN 0.550 nan 8.370 nan 0.000 0.539 201 R N -0.260 120.251 120.500 0.019 0.000 2.105 201 R HA -0.153 4.187 4.340 0.000 0.000 0.239 201 R C 1.946 178.251 176.300 0.008 0.000 1.135 201 R CA 1.689 57.794 56.100 0.009 0.000 0.967 201 R CB -0.609 29.698 30.300 0.012 0.000 0.861 201 R HN 0.553 nan 8.270 nan 0.000 0.442 202 A N 0.713 123.542 122.820 0.015 0.000 1.902 202 A HA -0.178 4.142 4.320 0.000 0.000 0.217 202 A C 1.914 179.503 177.584 0.008 0.000 1.181 202 A CA 1.649 53.693 52.037 0.011 0.000 0.623 202 A CB -0.413 18.597 19.000 0.017 0.000 0.818 202 A HN 0.522 nan 8.150 nan 0.000 0.443 203 E N -0.264 119.943 120.200 0.011 0.000 2.072 203 E HA -0.111 4.239 4.350 0.000 0.000 0.191 203 E C 1.922 178.525 176.600 0.005 0.000 0.985 203 E CA 1.059 57.465 56.400 0.010 0.000 0.801 203 E CB -0.257 29.451 29.700 0.012 0.000 0.750 203 E HN 0.621 nan 8.360 nan 0.000 0.452 204 L N 0.889 122.112 121.223 -0.001 0.000 2.083 204 L HA -0.186 4.154 4.340 0.000 0.000 0.209 204 L C 2.329 179.195 176.870 -0.007 0.000 1.083 204 L CA 1.098 55.934 54.840 -0.007 0.000 0.752 204 L CB -0.277 41.772 42.059 -0.017 0.000 0.899 204 L HN 0.132 nan 8.230 nan 0.000 0.433 205 E N -0.310 119.885 120.200 -0.007 0.000 2.072 205 E HA -0.185 4.165 4.350 0.000 0.000 0.191 205 E C 2.314 178.901 176.600 -0.022 0.000 0.985 205 E CA 1.252 57.645 56.400 -0.012 0.000 0.801 205 E CB -0.035 29.660 29.700 -0.009 0.000 0.750 205 E HN 0.245 nan 8.360 nan 0.000 0.452 206 V N 0.900 120.803 119.914 -0.018 0.000 2.282 206 V HA -0.270 3.850 4.120 0.000 0.000 0.249 206 V C 2.322 178.384 176.094 -0.054 0.000 1.057 206 V CA 1.496 63.778 62.300 -0.031 0.000 1.032 206 V CB -0.403 31.413 31.823 -0.011 0.000 0.645 206 V HN 0.146 nan 8.190 nan 0.000 0.447 207 V N -0.132 119.768 119.914 -0.022 0.000 2.323 207 V HA -0.190 3.930 4.120 0.000 0.000 0.244 207 V C 2.650 178.726 176.094 -0.029 0.000 1.041 207 V CA 1.884 64.181 62.300 -0.005 0.000 1.025 207 V CB -0.972 30.875 31.823 0.040 0.000 0.656 207 V HN 0.559 nan 8.190 nan 0.000 0.451 208 A N 0.327 123.132 122.820 -0.024 0.000 1.902 208 A HA -0.223 4.098 4.320 0.000 0.000 0.217 208 A C 2.052 179.608 177.584 -0.045 0.000 1.181 208 A CA 2.022 54.046 52.037 -0.022 0.000 0.623 208 A CB -0.667 18.325 19.000 -0.013 0.000 0.818 208 A HN 0.578 nan 8.150 nan 0.000 0.443 209 N N 0.011 118.672 118.700 -0.065 0.000 2.120 209 N HA -0.099 4.641 4.740 0.000 0.000 0.188 209 N C 1.454 176.889 175.510 -0.124 0.000 1.024 209 N CA 1.043 54.045 53.050 -0.080 0.000 0.852 209 N CB -0.402 38.042 38.487 -0.072 0.000 1.003 209 N HN 0.273 nan 8.380 nan 0.000 0.424 210 L N 0.700 121.792 121.223 -0.218 0.000 2.093 210 L HA -0.087 4.253 4.340 0.000 0.000 0.208 210 L C 2.325 179.074 176.870 -0.202 0.000 1.085 210 L CA 0.869 55.466 54.840 -0.405 0.000 0.755 210 L CB -1.351 40.022 42.059 -1.144 0.000 0.904 210 L HN 0.210 nan 8.230 nan 0.000 0.435 211 C N -0.553 118.712 119.300 -0.058 0.000 2.425 211 C HA -0.148 4.312 4.460 0.000 0.000 0.277 211 C C 2.732 177.767 174.990 0.075 0.000 1.280 211 C CA 0.454 59.547 59.018 0.124 0.000 1.744 211 C CB -0.551 27.243 27.740 0.091 0.000 1.989 211 C HN 0.471 nan 8.230 nan 0.000 0.491 212 K N 0.856 121.257 120.400 0.001 0.000 2.062 212 K HA -0.139 4.181 4.320 0.000 0.000 0.205 212 K C 2.210 178.775 176.600 -0.059 0.000 1.051 212 K CA 1.008 57.281 56.287 -0.023 0.000 0.941 212 K CB -0.203 32.275 32.500 -0.037 0.000 0.719 212 K HN 0.447 nan 8.250 nan 0.000 0.440 213 K N -0.035 120.300 120.400 -0.108 0.000 2.057 213 K HA -0.152 4.168 4.320 0.000 0.000 0.206 213 K C 1.014 177.400 176.600 -0.357 0.000 1.050 213 K CA 1.349 57.471 56.287 -0.274 0.000 0.935 213 K CB 0.034 32.310 32.500 -0.373 0.000 0.715 213 K HN 0.208 nan 8.250 nan 0.000 0.439 214 W N 1.036 122.333 121.300 -0.005 0.000 3.239 214 W HA 0.198 4.859 4.660 0.002 0.000 0.348 214 W C -0.021 176.534 176.519 0.061 0.000 1.183 214 W CA -0.499 56.888 57.345 0.070 0.000 1.819 214 W CB 0.180 29.775 29.460 0.225 0.000 1.091 214 W HN 0.185 nan 8.180 nan 0.000 0.629 215 N N 0.944 119.746 118.700 0.169 0.000 2.714 215 N HA -0.201 4.539 4.740 0.000 0.000 0.253 215 N C -0.837 174.742 175.510 0.116 0.000 1.024 215 N CA 1.005 54.115 53.050 0.101 0.000 0.726 215 N CB -1.141 37.384 38.487 0.064 0.000 0.908 215 N HN 0.095 nan 8.380 nan 0.000 0.542 216 V N 0.047 120.053 119.914 0.154 0.000 2.732 216 V HA 0.727 4.847 4.120 0.000 0.000 0.310 216 V C 0.237 176.335 176.094 0.008 0.000 1.053 216 V CA -1.133 61.225 62.300 0.096 0.000 0.957 216 V CB 1.664 33.574 31.823 0.145 0.000 1.018 216 V HN 0.288 nan 8.190 nan 0.000 0.452 217 L N 6.805 127.982 121.223 -0.077 0.000 2.313 217 L HA 0.477 4.818 4.340 0.000 0.000 0.282 217 L C -0.069 176.717 176.870 -0.139 0.000 1.092 217 L CA 0.386 55.131 54.840 -0.159 0.000 0.831 217 L CB 0.398 42.295 42.059 -0.270 0.000 1.159 217 L HN 0.971 nan 8.230 nan 0.000 0.442 218 C N 6.257 125.476 119.300 -0.135 0.000 2.325 218 C HA 0.635 5.095 4.460 0.000 0.000 0.347 218 C C -0.062 174.818 174.990 -0.184 0.000 1.263 218 C CA -0.646 58.298 59.018 -0.123 0.000 1.806 218 C CB -0.120 27.573 27.740 -0.080 0.000 2.405 218 C HN 0.640 nan 8.230 nan 0.000 0.537 219 V N 6.515 126.313 119.914 -0.194 0.000 2.347 219 V HA 0.418 4.539 4.120 0.000 0.000 0.280 219 V C 0.331 176.300 176.094 -0.207 0.000 1.021 219 V CA 0.050 62.215 62.300 -0.226 0.000 0.847 219 V CB 1.514 33.189 31.823 -0.246 0.000 0.990 219 V HN 0.912 nan 8.190 nan 0.000 0.444 220 S N 3.357 118.935 115.700 -0.202 0.000 2.520 220 S HA 0.250 4.720 4.470 0.000 0.000 0.324 220 S C -0.475 174.027 174.600 -0.163 0.000 1.069 220 S CA -0.656 57.453 58.200 -0.152 0.000 1.121 220 S CB 0.501 63.629 63.200 -0.119 0.000 0.971 220 S HN 0.821 nan 8.310 nan 0.000 0.463 221 D N 4.043 124.363 120.400 -0.133 0.000 2.402 221 D HA 0.140 4.780 4.640 0.000 0.000 0.235 221 D C 0.162 176.385 176.300 -0.128 0.000 1.226 221 D CA -0.015 53.902 54.000 -0.139 0.000 0.918 221 D CB 0.527 41.291 40.800 -0.058 0.000 1.043 221 D HN 0.641 nan 8.370 nan 0.000 0.506 222 E N 2.685 122.784 120.200 -0.169 0.000 2.609 222 E HA 0.033 4.383 4.350 0.000 0.000 0.208 222 E C 1.796 178.213 176.600 -0.305 0.000 1.013 222 E CA -0.091 56.226 56.400 -0.138 0.000 1.093 222 E CB 0.785 30.488 29.700 0.006 0.000 1.129 222 E HN 0.432 nan 8.360 nan 0.000 0.450 223 V N -1.605 118.028 119.914 -0.468 0.000 2.469 223 V HA -0.259 3.861 4.120 0.000 0.000 0.251 223 V C 1.241 176.939 176.094 -0.660 0.000 1.064 223 V CA 1.401 63.315 62.300 -0.643 0.000 1.066 223 V CB -0.769 30.530 31.823 -0.873 0.000 0.667 223 V HN 0.297 nan 8.190 nan 0.000 0.461 224 Y N 2.236 122.336 120.300 -0.332 0.000 2.583 224 Y HA 0.289 4.839 4.550 0.000 0.000 0.294 224 Y C 2.223 177.847 175.900 -0.460 0.000 1.170 224 Y CA -0.334 57.527 58.100 -0.398 0.000 1.265 224 Y CB -1.014 37.185 38.460 -0.435 0.000 1.119 224 Y HN 0.553 nan 8.280 nan 0.000 0.522 225 E N -0.654 119.237 120.200 -0.515 0.000 2.171 225 E HA -0.281 4.069 4.350 0.000 0.000 0.197 225 E C 0.510 176.673 176.600 -0.727 0.000 0.997 225 E CA 2.113 57.932 56.400 -0.967 0.000 0.810 225 E CB -0.562 28.515 29.700 -1.039 0.000 0.738 225 E HN 0.627 nan 8.360 nan 0.000 0.467 226 H N -0.462 118.431 119.070 -0.295 0.000 2.539 226 H HA 0.261 4.818 4.556 0.000 0.000 0.267 226 H C 0.784 175.976 175.328 -0.227 0.000 0.982 226 H CA 0.307 56.224 56.048 -0.219 0.000 1.146 226 H CB 0.221 29.870 29.762 -0.188 0.000 1.382 226 H HN 0.118 nan 8.280 nan 0.000 0.577 227 M N 0.944 120.408 119.600 -0.226 0.000 2.756 227 M HA 0.165 4.645 4.480 0.000 0.000 0.320 227 M C -0.650 175.290 176.300 -0.600 0.000 1.245 227 M CA -0.159 54.911 55.300 -0.384 0.000 0.972 227 M CB 1.021 33.350 32.600 -0.451 0.000 1.327 227 M HN -0.059 nan 8.290 nan 0.000 0.505 228 V N 0.844 120.536 119.914 -0.370 0.000 2.546 228 V HA 0.294 4.414 4.120 0.000 0.000 0.284 228 V C -0.149 175.803 176.094 -0.235 0.000 1.050 228 V CA -0.232 61.889 62.300 -0.299 0.000 0.981 228 V CB 0.832 32.640 31.823 -0.024 0.000 0.990 228 V HN 0.213 nan 8.190 nan 0.000 0.474 229 F N 2.125 122.181 119.950 0.178 0.000 2.385 229 F HA 0.376 4.903 4.527 0.000 0.000 0.336 229 F C 0.967 176.882 175.800 0.191 0.000 1.100 229 F CA -0.878 57.229 58.000 0.178 0.000 1.116 229 F CB 0.781 39.900 39.000 0.198 0.000 1.166 229 F HN 0.419 nan 8.300 nan 0.000 0.511 230 E N 3.509 123.868 120.200 0.265 0.000 2.442 230 E HA -0.012 4.338 4.350 0.000 0.000 0.262 230 E C -1.743 174.818 176.600 -0.066 0.000 1.004 230 E CA -1.145 55.299 56.400 0.073 0.000 0.928 230 E CB 0.221 29.949 29.700 0.046 0.000 0.937 230 E HN 0.285 nan 8.360 nan 0.000 0.446 231 P HA 0.177 nan 4.420 nan 0.000 0.259 231 P C -0.429 176.639 177.300 -0.386 0.000 1.530 231 P CA -0.075 62.813 63.100 -0.352 0.000 1.022 231 P CB -0.033 31.451 31.700 -0.360 0.000 1.514 232 F N 0.467 120.470 119.950 0.087 0.000 2.362 232 F HA 0.509 5.036 4.527 0.001 0.000 0.311 232 F C 1.124 176.960 175.800 0.060 0.000 1.161 232 F CA -0.477 57.566 58.000 0.072 0.000 1.085 232 F CB 0.825 39.875 39.000 0.083 0.000 1.311 232 F HN -0.188 nan 8.300 nan 0.000 0.524 233 E N -0.268 120.092 120.200 0.267 0.000 2.291 233 E HA 0.067 4.417 4.350 0.000 0.000 0.276 233 E C -1.478 175.211 176.600 0.148 0.000 0.896 233 E CA -0.701 55.797 56.400 0.163 0.000 0.774 233 E CB 1.152 30.919 29.700 0.111 0.000 1.227 233 E HN 0.668 nan 8.360 nan 0.000 0.413 234 H N 5.896 124.993 119.070 0.044 0.000 2.899 234 H HA 0.200 4.756 4.556 0.000 0.000 0.303 234 H C -0.666 174.682 175.328 0.032 0.000 1.042 234 H CA 0.392 56.451 56.048 0.017 0.000 1.479 234 H CB 0.339 30.085 29.762 -0.025 0.000 1.493 234 H HN 0.433 nan 8.280 nan 0.000 0.534 235 I N 6.098 126.442 120.570 -0.378 0.000 2.377 235 I HA 0.255 4.425 4.170 0.000 0.000 0.293 235 I C 0.273 176.112 176.117 -0.463 0.000 0.987 235 I CA -0.741 60.385 61.300 -0.290 0.000 1.185 235 I CB 1.534 39.463 38.000 -0.118 0.000 1.341 235 I HN 0.461 nan 8.210 nan 0.000 0.455 236 R N 5.649 126.013 120.500 -0.227 0.000 2.210 236 R HA 0.300 4.640 4.340 0.000 0.000 0.338 236 R C 1.160 177.452 176.300 -0.014 0.000 1.062 236 R CA -0.300 55.752 56.100 -0.079 0.000 0.902 236 R CB 1.070 31.450 30.300 0.134 0.000 1.050 236 R HN 0.725 nan 8.270 nan 0.000 0.461 237 I N 2.828 123.379 120.570 -0.032 0.000 2.423 237 I HA -0.323 3.847 4.170 0.000 0.000 0.254 237 I C 2.131 178.270 176.117 0.037 0.000 1.151 237 I CA 1.342 62.637 61.300 -0.008 0.000 1.421 237 I CB 0.069 38.053 38.000 -0.027 0.000 1.079 237 I HN 0.802 nan 8.210 nan 0.000 0.431 238 C N -1.235 118.111 119.300 0.077 0.000 2.485 238 C HA -0.037 4.423 4.460 0.000 0.000 0.283 238 C C 2.334 177.476 174.990 0.253 0.000 1.478 238 C CA 0.730 59.852 59.018 0.173 0.000 1.741 238 C CB -1.903 25.994 27.740 0.263 0.000 1.675 238 C HN 0.453 nan 8.230 nan 0.000 0.573 239 T N 0.733 115.382 114.554 0.158 0.000 3.037 239 T HA 0.287 4.637 4.350 0.000 0.000 0.251 239 T C 0.743 175.488 174.700 0.075 0.000 1.079 239 T CA -0.026 62.145 62.100 0.119 0.000 1.067 239 T CB -0.140 68.784 68.868 0.094 0.000 0.948 239 T HN 0.479 nan 8.240 nan 0.000 0.496 240 L N 2.320 123.581 121.223 0.063 0.000 2.464 240 L HA 0.281 4.621 4.340 0.000 0.000 0.264 240 L C -2.172 174.727 176.870 0.047 0.000 1.199 240 L CA -1.911 52.952 54.840 0.039 0.000 0.818 240 L CB -0.176 41.895 42.059 0.021 0.000 1.102 240 L HN -0.090 nan 8.230 nan 0.000 0.473 241 P HA 0.011 nan 4.420 nan 0.000 0.261 241 P C 0.699 178.019 177.300 0.035 0.000 1.183 241 P CA 0.799 63.916 63.100 0.028 0.000 0.761 241 P CB 0.526 32.233 31.700 0.012 0.000 0.785 242 G N 3.193 112.023 108.800 0.050 0.000 2.196 242 G HA2 -0.334 3.627 3.960 0.000 0.000 0.268 242 G HA3 -0.334 3.627 3.960 0.000 0.000 0.268 242 G C 0.941 175.879 174.900 0.063 0.000 0.975 242 G CA 0.214 45.345 45.100 0.053 0.000 0.648 242 G HN 0.402 nan 8.290 nan 0.000 0.538 243 M N -0.861 118.788 119.600 0.080 0.000 2.447 243 M HA 0.183 4.663 4.480 0.000 0.000 0.264 243 M C 2.064 178.418 176.300 0.090 0.000 1.095 243 M CA 0.394 55.731 55.300 0.063 0.000 1.125 243 M CB -0.954 31.675 32.600 0.047 0.000 1.389 243 M HN 0.608 nan 8.290 nan 0.000 0.459 244 W N 2.247 123.542 121.300 -0.008 0.000 2.338 244 W HA -0.233 4.429 4.660 0.002 0.000 0.304 244 W C 0.905 177.416 176.519 -0.013 0.000 1.212 244 W CA 1.667 59.012 57.345 -0.000 0.000 1.264 244 W CB -0.046 29.423 29.460 0.016 0.000 1.142 244 W HN 0.240 nan 8.180 nan 0.000 0.512 245 E N 0.007 120.220 120.200 0.020 0.000 2.418 245 E HA -0.173 4.177 4.350 0.000 0.000 0.197 245 E C 1.517 178.014 176.600 -0.171 0.000 1.026 245 E CA 1.081 57.438 56.400 -0.072 0.000 0.862 245 E CB -0.211 29.514 29.700 0.041 0.000 0.799 245 E HN 0.451 nan 8.360 nan 0.000 0.518 246 R N -1.050 119.345 120.500 -0.175 0.000 2.642 246 R HA 0.313 4.653 4.340 0.000 0.000 0.435 246 R C -0.586 175.584 176.300 -0.217 0.000 1.046 246 R CA -0.275 55.719 56.100 -0.177 0.000 1.103 246 R CB 0.285 30.528 30.300 -0.094 0.000 1.425 246 R HN -0.191 nan 8.270 nan 0.000 0.586 247 T N 1.342 115.713 114.554 -0.306 0.000 2.886 247 T HA 0.525 4.876 4.350 0.000 0.000 0.292 247 T C -0.623 173.824 174.700 -0.421 0.000 1.012 247 T CA -0.473 61.444 62.100 -0.306 0.000 0.982 247 T CB 2.077 70.813 68.868 -0.221 0.000 1.018 247 T HN 0.123 nan 8.240 nan 0.000 0.451 248 I N 2.340 122.689 120.570 -0.368 0.000 2.406 248 I HA 0.421 4.591 4.170 0.000 0.000 0.290 248 I C -0.063 175.807 176.117 -0.412 0.000 0.999 248 I CA -0.582 60.480 61.300 -0.395 0.000 1.124 248 I CB 2.069 39.889 38.000 -0.299 0.000 1.289 248 I HN 0.509 nan 8.210 nan 0.000 0.441 249 T N 6.765 120.956 114.554 -0.605 0.000 2.829 249 T HA 0.653 5.003 4.350 0.000 0.000 0.280 249 T C -0.299 174.054 174.700 -0.579 0.000 0.999 249 T CA -0.373 61.333 62.100 -0.658 0.000 0.983 249 T CB 1.517 69.772 68.868 -1.023 0.000 0.968 249 T HN 0.250 nan 8.240 nan 0.000 0.446 250 I N 1.719 122.071 120.570 -0.364 0.000 2.530 250 I HA 0.732 4.902 4.170 0.000 0.000 0.297 250 I C 0.573 176.472 176.117 -0.362 0.000 1.011 250 I CA -0.563 60.548 61.300 -0.314 0.000 1.107 250 I CB 2.152 39.990 38.000 -0.269 0.000 1.285 250 I HN 0.767 nan 8.210 nan 0.000 0.436 251 G N 2.254 110.635 108.800 -0.698 0.000 2.725 251 G HA2 0.641 4.601 3.960 0.000 0.000 0.288 251 G HA3 0.641 4.601 3.960 0.000 0.000 0.288 251 G C -1.785 172.240 174.900 -1.459 0.000 1.399 251 G CA -0.506 44.053 45.100 -0.901 0.000 0.859 251 G HN 0.480 nan 8.290 nan 0.000 0.479 252 S N -1.314 113.729 115.700 -1.095 0.000 2.619 252 S HA 0.566 5.036 4.470 0.000 0.000 0.280 252 S C 0.947 175.376 174.600 -0.284 0.000 1.150 252 S CA 0.483 58.243 58.200 -0.733 0.000 0.978 252 S CB 1.473 64.434 63.200 -0.398 0.000 1.041 252 S HN 1.577 nan 8.310 nan 0.000 0.485 253 A N 4.056 126.915 122.820 0.066 0.000 2.015 253 A HA 0.197 4.517 4.320 0.000 0.000 0.219 253 A C 2.034 179.819 177.584 0.335 0.000 1.163 253 A CA 1.708 54.073 52.037 0.548 0.000 0.646 253 A CB -1.264 18.206 19.000 0.783 0.000 0.806 253 A HN 1.190 nan 8.150 nan 0.000 0.448 254 G N -0.225 108.688 108.800 0.188 0.000 2.442 254 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 254 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 254 G C 1.609 176.590 174.900 0.135 0.000 1.141 254 G CA 1.209 46.387 45.100 0.131 0.000 0.763 254 G HN 0.404 nan 8.290 nan 0.000 0.554 255 K N -0.060 120.387 120.400 0.077 0.000 2.202 255 K HA 0.112 4.432 4.320 0.000 0.000 0.201 255 K C 2.665 179.342 176.600 0.127 0.000 1.051 255 K CA 0.785 57.126 56.287 0.090 0.000 0.977 255 K CB -1.044 31.369 32.500 -0.145 0.000 0.792 255 K HN 0.168 nan 8.250 nan 0.000 0.469 256 T N 0.705 115.321 114.554 0.104 0.000 2.788 256 T HA -0.060 4.290 4.350 0.000 0.000 0.268 256 T C 0.854 175.502 174.700 -0.086 0.000 1.044 256 T CA 1.241 63.353 62.100 0.020 0.000 1.139 256 T CB -0.142 68.740 68.868 0.023 0.000 0.867 256 T HN 0.057 nan 8.240 nan 0.000 0.454 257 F N 0.480 120.581 119.950 0.252 0.000 2.688 257 F HA 0.385 4.912 4.527 0.000 0.000 0.310 257 F C 1.112 176.921 175.800 0.014 0.000 1.098 257 F CA -0.550 57.521 58.000 0.119 0.000 1.228 257 F CB 0.024 38.963 39.000 -0.103 0.000 1.042 257 F HN -0.127 nan 8.300 nan 0.000 0.557 258 S N 1.013 116.884 115.700 0.285 0.000 3.698 258 S HA -0.203 4.267 4.470 0.000 0.000 0.338 258 S C -0.039 174.533 174.600 -0.046 0.000 1.089 258 S CA 0.322 58.666 58.200 0.241 0.000 0.991 258 S CB -1.874 61.562 63.200 0.392 0.000 0.909 258 S HN 0.329 nan 8.310 nan 0.000 0.485 259 L N 1.044 122.183 121.223 -0.141 0.000 2.581 259 L HA 0.273 4.613 4.340 0.000 0.000 0.241 259 L C 1.331 178.098 176.870 -0.171 0.000 1.265 259 L CA -0.314 54.276 54.840 -0.416 0.000 0.954 259 L CB 0.780 42.162 42.059 -1.129 0.000 1.269 259 L HN 0.138 nan 8.230 nan 0.000 0.475 260 T N -0.108 114.426 114.554 -0.033 0.000 2.867 260 T HA -0.117 4.234 4.350 0.000 0.000 0.268 260 T C 1.831 176.579 174.700 0.080 0.000 1.057 260 T CA 1.551 63.688 62.100 0.062 0.000 1.136 260 T CB 0.059 68.986 68.868 0.099 0.000 0.874 260 T HN 0.714 nan 8.240 nan 0.000 0.466 261 G N -0.616 108.226 108.800 0.070 0.000 2.776 261 G HA2 -0.084 3.876 3.960 0.000 0.000 0.209 261 G HA3 -0.084 3.876 3.960 0.000 0.000 0.209 261 G C 0.897 176.000 174.900 0.338 0.000 1.145 261 G CA -0.107 45.081 45.100 0.146 0.000 0.791 261 G HN 0.447 nan 8.290 nan 0.000 0.530 262 W N 0.038 121.356 121.300 0.029 0.000 2.523 262 W HA 0.272 4.932 4.660 -0.000 0.000 0.278 262 W C 0.811 177.369 176.519 0.065 0.000 1.236 262 W CA -0.341 57.033 57.345 0.048 0.000 1.306 262 W CB 0.192 29.695 29.460 0.071 0.000 1.101 262 W HN 0.000 nan 8.180 nan 0.000 0.577 263 K N 0.318 120.890 120.400 0.287 0.000 3.419 263 K HA -0.187 4.133 4.320 0.000 0.000 0.272 263 K C -0.690 176.031 176.600 0.201 0.000 0.973 263 K CA 0.727 57.126 56.287 0.187 0.000 0.749 263 K CB -2.025 30.548 32.500 0.122 0.000 1.403 263 K HN 0.077 nan 8.250 nan 0.000 0.456 264 I N 0.273 120.993 120.570 0.250 0.000 2.499 264 I HA 0.486 4.657 4.170 0.000 0.000 0.288 264 I C 1.031 177.289 176.117 0.236 0.000 1.048 264 I CA -0.323 61.145 61.300 0.281 0.000 1.062 264 I CB 1.973 40.201 38.000 0.380 0.000 1.238 264 I HN 0.331 nan 8.210 nan 0.000 0.426 265 G N 5.019 113.912 108.800 0.156 0.000 3.086 265 G HA2 0.805 4.765 3.960 0.000 0.000 0.282 265 G HA3 0.805 4.765 3.960 0.000 0.000 0.282 265 G C -2.239 172.751 174.900 0.149 0.000 1.343 265 G CA -0.529 44.482 45.100 -0.148 0.000 0.895 265 G HN 0.610 nan 8.290 nan 0.000 0.557 266 W N -2.604 118.751 121.300 0.093 0.000 3.153 266 W HA 0.785 5.446 4.660 0.001 0.000 0.316 266 W C -0.689 175.823 176.519 -0.012 0.000 1.255 266 W CA -1.395 55.984 57.345 0.057 0.000 1.192 266 W CB 1.137 30.658 29.460 0.101 0.000 1.400 266 W HN 0.956 nan 8.180 nan 0.000 0.568 267 A N 2.164 125.108 122.820 0.208 0.000 2.355 267 A HA 0.890 5.210 4.320 0.000 0.000 0.317 267 A C -1.768 175.891 177.584 0.124 0.000 1.094 267 A CA -0.905 51.157 52.037 0.042 0.000 0.764 267 A CB 0.808 19.780 19.000 -0.048 0.000 1.230 267 A HN 1.157 nan 8.150 nan 0.000 0.448 268 Y N -0.011 120.278 120.300 -0.019 0.000 2.536 268 Y HA 0.906 5.457 4.550 0.001 0.000 0.347 268 Y C 0.194 175.993 175.900 -0.169 0.000 1.000 268 Y CA -0.687 57.385 58.100 -0.047 0.000 1.051 268 Y CB 1.386 39.830 38.460 -0.028 0.000 1.259 268 Y HN 1.509 nan 8.280 nan 0.000 0.468 269 G N 0.842 109.611 108.800 -0.051 0.000 2.324 269 G HA2 0.355 4.315 3.960 0.000 0.000 0.293 269 G HA3 0.355 4.315 3.960 0.000 0.000 0.293 269 G C -3.523 171.129 174.900 -0.414 0.000 1.297 269 G CA -1.223 43.472 45.100 -0.674 0.000 0.853 269 G HN 0.527 nan 8.290 nan 0.000 0.535 270 P HA 0.148 nan 4.420 nan 0.000 0.269 270 P C 0.683 177.957 177.300 -0.044 0.000 1.215 270 P CA 0.077 63.104 63.100 -0.122 0.000 0.780 270 P CB 1.371 32.954 31.700 -0.196 0.000 0.898 271 E N 2.230 122.464 120.200 0.057 0.000 2.097 271 E HA -0.262 4.088 4.350 0.000 0.000 0.196 271 E C 1.835 178.435 176.600 -0.000 0.000 1.000 271 E CA 1.667 58.085 56.400 0.030 0.000 0.804 271 E CB -0.448 29.288 29.700 0.059 0.000 0.740 271 E HN 0.478 nan 8.360 nan 0.000 0.454 272 A N 1.147 123.969 122.820 0.005 0.000 1.892 272 A HA -0.211 4.109 4.320 0.000 0.000 0.218 272 A C 2.238 179.827 177.584 0.009 0.000 1.188 272 A CA 1.718 53.757 52.037 0.004 0.000 0.631 272 A CB -0.754 18.248 19.000 0.004 0.000 0.822 272 A HN 0.353 nan 8.150 nan 0.000 0.447 273 L N -0.818 120.391 121.223 -0.023 0.000 2.179 273 L HA -0.049 4.291 4.340 0.000 0.000 0.208 273 L C 2.352 179.276 176.870 0.089 0.000 1.096 273 L CA 0.411 55.273 54.840 0.037 0.000 0.779 273 L CB -0.377 41.592 42.059 -0.150 0.000 0.922 273 L HN 0.334 nan 8.230 nan 0.000 0.443 274 L N -0.139 121.066 121.223 -0.029 0.000 2.291 274 L HA -0.145 4.195 4.340 0.000 0.000 0.214 274 L C 2.529 179.328 176.870 -0.118 0.000 1.120 274 L CA 1.114 55.910 54.840 -0.073 0.000 0.799 274 L CB -0.563 41.439 42.059 -0.095 0.000 0.925 274 L HN 0.330 nan 8.230 nan 0.000 0.446 275 K N 0.289 120.636 120.400 -0.088 0.000 2.063 275 K HA -0.188 4.133 4.320 0.000 0.000 0.208 275 K C 1.684 178.209 176.600 -0.124 0.000 1.048 275 K CA 1.353 57.577 56.287 -0.104 0.000 0.928 275 K CB -0.219 32.253 32.500 -0.048 0.000 0.713 275 K HN 0.553 nan 8.250 nan 0.000 0.442 276 N N 0.855 119.466 118.700 -0.148 0.000 2.142 276 N HA -0.102 4.638 4.740 0.000 0.000 0.186 276 N C 2.002 177.396 175.510 -0.194 0.000 1.023 276 N CA 0.785 53.689 53.050 -0.244 0.000 0.852 276 N CB -0.114 38.015 38.487 -0.596 0.000 0.998 276 N HN 0.112 nan 8.380 nan 0.000 0.424 277 L N 1.356 122.484 121.223 -0.157 0.000 2.046 277 L HA -0.189 4.151 4.340 0.000 0.000 0.208 277 L C 2.340 179.163 176.870 -0.078 0.000 1.077 277 L CA 1.361 56.141 54.840 -0.098 0.000 0.747 277 L CB -0.807 41.203 42.059 -0.081 0.000 0.896 277 L HN 0.208 nan 8.230 nan 0.000 0.432 278 Q N -0.511 119.169 119.800 -0.200 0.000 2.096 278 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 278 Q C 2.373 178.390 176.000 0.028 0.000 0.982 278 Q CA 1.409 57.031 55.803 -0.301 0.000 0.850 278 Q CB -0.145 28.133 28.738 -0.766 0.000 0.901 278 Q HN 0.422 nan 8.270 nan 0.000 0.422 279 M N -0.158 119.448 119.600 0.011 0.000 2.159 279 M HA -0.133 4.347 4.480 0.000 0.000 0.263 279 M C 2.257 178.610 176.300 0.089 0.000 1.063 279 M CA 1.161 56.503 55.300 0.069 0.000 1.110 279 M CB -0.791 31.814 32.600 0.009 0.000 1.374 279 M HN 0.102 nan 8.290 nan 0.000 0.411 280 V N -0.566 119.385 119.914 0.062 0.000 2.244 280 V HA -0.285 3.835 4.120 0.000 0.000 0.244 280 V C 2.544 178.751 176.094 0.189 0.000 1.042 280 V CA 1.946 64.304 62.300 0.095 0.000 1.006 280 V CB -1.136 30.710 31.823 0.038 0.000 0.641 280 V HN 0.505 nan 8.190 nan 0.000 0.446 281 H N 1.111 120.254 119.070 0.120 0.000 2.357 281 H HA -0.277 4.279 4.556 0.000 0.000 0.296 281 H C 2.454 177.910 175.328 0.212 0.000 1.108 281 H CA 2.475 58.623 56.048 0.167 0.000 1.273 281 H CB 0.059 29.908 29.762 0.146 0.000 1.367 281 H HN 0.727 nan 8.280 nan 0.000 0.498 282 Q N -0.453 119.509 119.800 0.271 0.000 2.224 282 Q HA -0.062 4.279 4.340 0.000 0.000 0.203 282 Q C 0.675 176.788 176.000 0.190 0.000 0.970 282 Q CA 1.279 57.256 55.803 0.290 0.000 0.865 282 Q CB 0.120 29.099 28.738 0.402 0.000 0.922 282 Q HN 0.230 nan 8.270 nan 0.000 0.445 283 N N -0.450 118.331 118.700 0.134 0.000 2.467 283 N HA 0.150 4.890 4.740 0.000 0.000 0.278 283 N C -0.561 175.004 175.510 0.093 0.000 1.306 283 N CA -0.038 53.070 53.050 0.097 0.000 0.905 283 N CB 1.006 39.543 38.487 0.083 0.000 1.236 283 N HN 0.315 nan 8.380 nan 0.000 0.509 284 C N -1.244 118.101 119.300 0.076 0.000 2.726 284 C HA 0.235 4.696 4.460 0.000 0.000 0.380 284 C C 1.950 176.955 174.990 0.025 0.000 1.691 284 C CA 0.432 59.500 59.018 0.083 0.000 2.388 284 C CB -0.280 27.558 27.740 0.164 0.000 2.227 284 C HN 0.198 nan 8.230 nan 0.000 0.647 285 V N -2.513 117.367 119.914 -0.056 0.000 3.539 285 V HA 0.334 4.454 4.120 0.000 0.000 0.262 285 V C 1.331 177.399 176.094 -0.044 0.000 1.381 285 V CA 1.416 63.685 62.300 -0.052 0.000 1.060 285 V CB -0.658 31.138 31.823 -0.045 0.000 0.842 285 V HN 0.777 nan 8.190 nan 0.000 0.445 286 Y N 0.650 120.760 120.300 -0.316 0.000 2.740 286 Y HA -0.379 4.171 4.550 -0.000 0.000 0.482 286 Y C 0.723 176.547 175.900 -0.126 0.000 1.156 286 Y CA 2.401 60.366 58.100 -0.225 0.000 2.839 286 Y CB -1.357 37.026 38.460 -0.127 0.000 0.979 286 Y HN 0.604 nan 8.280 nan 0.000 0.561 287 T N 0.321 114.631 114.554 -0.407 0.000 2.843 287 T HA 0.643 4.994 4.350 0.000 0.000 0.302 287 T C -1.154 173.570 174.700 0.040 0.000 1.232 287 T CA -0.012 61.945 62.100 -0.238 0.000 1.009 287 T CB 1.083 69.739 68.868 -0.353 0.000 1.254 287 T HN 0.517 nan 8.240 nan 0.000 0.504 288 C N 1.784 121.149 119.300 0.107 0.000 2.505 288 C HA 0.915 5.375 4.460 0.000 0.000 0.358 288 C C 0.833 175.866 174.990 0.072 0.000 1.226 288 C CA -1.028 58.062 59.018 0.120 0.000 1.900 288 C CB 0.768 28.609 27.740 0.169 0.000 2.306 288 C HN 1.087 nan 8.230 nan 0.000 0.512 289 A N 1.302 124.145 122.820 0.039 0.000 2.524 289 A HA 0.350 4.670 4.320 0.000 0.000 0.250 289 A C 1.197 178.729 177.584 -0.087 0.000 1.078 289 A CA 0.418 52.439 52.037 -0.028 0.000 0.761 289 A CB -0.128 18.833 19.000 -0.066 0.000 1.012 289 A HN 0.973 nan 8.150 nan 0.000 0.500 290 T N 4.556 119.035 114.554 -0.124 0.000 2.643 290 T HA -0.077 4.274 4.350 0.000 0.000 0.264 290 T C -0.549 173.967 174.700 -0.308 0.000 1.045 290 T CA 2.024 63.965 62.100 -0.265 0.000 1.155 290 T CB -0.975 67.772 68.868 -0.202 0.000 0.863 290 T HN 0.695 nan 8.240 nan 0.000 0.420 291 P HA 0.064 nan 4.420 nan 0.000 0.220 291 P C 1.467 178.603 177.300 -0.273 0.000 1.148 291 P CA 0.920 63.891 63.100 -0.216 0.000 0.803 291 P CB -0.261 31.326 31.700 -0.189 0.000 0.782 292 I N -0.143 120.240 120.570 -0.311 0.000 2.233 292 I HA -0.213 3.957 4.170 0.000 0.000 0.243 292 I C 2.727 178.760 176.117 -0.140 0.000 1.093 292 I CA 1.376 62.434 61.300 -0.404 0.000 1.380 292 I CB -0.733 37.030 38.000 -0.395 0.000 1.067 292 I HN -0.055 nan 8.210 nan 0.000 0.413 293 Q N 0.276 120.041 119.800 -0.058 0.000 2.170 293 Q HA -0.262 4.078 4.340 0.000 0.000 0.203 293 Q C 2.030 178.135 176.000 0.174 0.000 0.976 293 Q CA 1.473 57.340 55.803 0.107 0.000 0.858 293 Q CB -0.106 28.698 28.738 0.111 0.000 0.907 293 Q HN 0.373 nan 8.270 nan 0.000 0.433 294 E N 1.008 121.221 120.200 0.022 0.000 2.077 294 E HA -0.160 4.190 4.350 0.000 0.000 0.193 294 E C 1.777 178.445 176.600 0.113 0.000 0.989 294 E CA 1.446 57.934 56.400 0.148 0.000 0.800 294 E CB -0.200 29.529 29.700 0.048 0.000 0.746 294 E HN 0.320 nan 8.360 nan 0.000 0.452 295 A N 0.394 123.229 122.820 0.025 0.000 1.930 295 A HA -0.092 4.228 4.320 0.000 0.000 0.217 295 A C 2.313 179.989 177.584 0.153 0.000 1.175 295 A CA 1.407 53.483 52.037 0.064 0.000 0.627 295 A CB -0.630 18.336 19.000 -0.057 0.000 0.815 295 A HN 0.362 nan 8.150 nan 0.000 0.443 296 I N -0.282 120.416 120.570 0.214 0.000 2.252 296 I HA -0.239 3.931 4.170 0.000 0.000 0.245 296 I C 2.977 179.216 176.117 0.203 0.000 1.102 296 I CA 0.901 62.306 61.300 0.175 0.000 1.385 296 I CB -0.439 37.809 38.000 0.413 0.000 1.064 296 I HN 0.340 nan 8.210 nan 0.000 0.414 297 A N 0.792 123.792 122.820 0.300 0.000 1.892 297 A HA -0.195 4.126 4.320 0.000 0.000 0.218 297 A C 2.442 180.151 177.584 0.208 0.000 1.188 297 A CA 2.154 54.373 52.037 0.302 0.000 0.631 297 A CB -1.100 18.043 19.000 0.237 0.000 0.822 297 A HN 0.257 nan 8.150 nan 0.000 0.447 298 V N -0.131 119.859 119.914 0.127 0.000 2.407 298 V HA -0.186 3.934 4.120 0.000 0.000 0.248 298 V C 2.796 178.899 176.094 0.016 0.000 1.055 298 V CA 1.915 64.257 62.300 0.069 0.000 1.049 298 V CB -1.527 30.334 31.823 0.063 0.000 0.662 298 V HN 0.639 nan 8.190 nan 0.000 0.455 299 G N -0.606 108.167 108.800 -0.045 0.000 2.446 299 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 299 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 299 G C 1.451 176.335 174.900 -0.026 0.000 1.168 299 G CA 0.906 45.888 45.100 -0.196 0.000 0.771 299 G HN 0.430 nan 8.290 nan 0.000 0.551 300 F N 1.248 121.347 119.950 0.247 0.000 2.102 300 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 300 F C 2.782 178.649 175.800 0.112 0.000 1.105 300 F CA 1.519 59.719 58.000 0.332 0.000 1.239 300 F CB -0.554 38.609 39.000 0.272 0.000 0.991 300 F HN 0.211 nan 8.300 nan 0.000 0.474 301 E N -0.491 119.850 120.200 0.235 0.000 2.114 301 E HA -0.234 4.116 4.350 0.000 0.000 0.199 301 E C 2.105 178.695 176.600 -0.016 0.000 1.008 301 E CA 2.046 58.497 56.400 0.085 0.000 0.810 301 E CB -0.506 29.227 29.700 0.053 0.000 0.739 301 E HN 0.356 nan 8.360 nan 0.000 0.456 302 T N 1.192 115.674 114.554 -0.121 0.000 2.684 302 T HA -0.154 4.196 4.350 0.000 0.000 0.267 302 T C 1.632 176.166 174.700 -0.278 0.000 1.036 302 T CA 1.224 63.145 62.100 -0.298 0.000 1.148 302 T CB -0.120 68.334 68.868 -0.689 0.000 0.863 302 T HN 0.108 nan 8.240 nan 0.000 0.436 303 E N 0.912 120.965 120.200 -0.244 0.000 2.158 303 E HA 0.106 4.456 4.350 0.000 0.000 0.191 303 E C 2.289 178.830 176.600 -0.098 0.000 0.982 303 E CA 0.340 56.570 56.400 -0.284 0.000 0.823 303 E CB -0.419 28.913 29.700 -0.612 0.000 0.766 303 E HN 0.453 nan 8.360 nan 0.000 0.468 304 L N 0.792 122.034 121.223 0.032 0.000 2.261 304 L HA -0.179 4.161 4.340 0.000 0.000 0.216 304 L C 2.108 178.980 176.870 0.002 0.000 1.114 304 L CA 1.131 56.004 54.840 0.054 0.000 0.777 304 L CB -0.187 41.914 42.059 0.070 0.000 0.910 304 L HN 0.017 nan 8.230 nan 0.000 0.440 305 K N 0.428 120.808 120.400 -0.033 0.000 2.459 305 K HA -0.014 4.306 4.320 0.000 0.000 0.193 305 K C 0.702 177.279 176.600 -0.038 0.000 1.030 305 K CA 0.453 56.717 56.287 -0.037 0.000 1.026 305 K CB 0.211 32.679 32.500 -0.054 0.000 0.809 305 K HN 0.412 nan 8.250 nan 0.000 0.504 306 R N -0.261 120.211 120.500 -0.047 0.000 2.569 306 R HA 0.196 4.536 4.340 0.000 0.000 0.429 306 R C 0.618 176.900 176.300 -0.030 0.000 0.994 306 R CA -0.173 55.901 56.100 -0.043 0.000 1.089 306 R CB -0.700 29.563 30.300 -0.062 0.000 1.420 306 R HN -0.054 nan 8.270 nan 0.000 0.615 307 L N 0.588 121.811 121.223 0.000 0.000 2.261 307 L HA -0.035 4.306 4.340 0.000 0.000 0.216 307 L C 1.212 178.113 176.870 0.051 0.000 1.114 307 L CA 1.255 56.122 54.840 0.045 0.000 0.777 307 L CB -0.047 42.060 42.059 0.080 0.000 0.910 307 L HN 0.218 nan 8.230 nan 0.000 0.440 308 K N -0.775 119.643 120.400 0.030 0.000 2.414 308 K HA 0.167 4.487 4.320 0.000 0.000 0.204 308 K C 0.507 177.121 176.600 0.024 0.000 1.026 308 K CA 0.027 56.334 56.287 0.033 0.000 1.108 308 K CB 0.879 33.397 32.500 0.029 0.000 0.855 308 K HN 0.030 nan 8.250 nan 0.000 0.517 309 S N 2.534 118.242 115.700 0.013 0.000 2.565 309 S HA 0.178 4.648 4.470 0.000 0.000 0.274 309 S C -1.514 173.098 174.600 0.022 0.000 1.309 309 S CA -1.305 56.902 58.200 0.012 0.000 1.043 309 S CB 0.967 64.167 63.200 -0.001 0.000 0.939 309 S HN -0.036 nan 8.310 nan 0.000 0.504 310 P HA -0.058 nan 4.420 nan 0.000 0.225 310 P C 0.446 177.775 177.300 0.049 0.000 1.148 310 P CA 1.062 64.186 63.100 0.040 0.000 0.779 310 P CB 0.046 31.770 31.700 0.040 0.000 0.780 311 E N -1.231 118.994 120.200 0.042 0.000 2.442 311 E HA -0.003 4.347 4.350 0.000 0.000 0.195 311 E C 0.600 177.238 176.600 0.062 0.000 1.030 311 E CA -0.275 56.161 56.400 0.061 0.000 0.869 311 E CB -0.192 29.536 29.700 0.047 0.000 0.857 311 E HN 0.169 nan 8.360 nan 0.000 0.505 312 C N 1.099 120.405 119.300 0.010 0.000 2.633 312 C HA -0.022 4.439 4.460 0.000 0.000 0.415 312 C C 1.652 176.633 174.990 -0.016 0.000 1.393 312 C CA -0.333 58.644 59.018 -0.070 0.000 1.700 312 C CB -0.954 26.718 27.740 -0.113 0.000 2.541 312 C HN 0.491 nan 8.230 nan 0.000 0.603 313 Y N 4.133 124.335 120.300 -0.163 0.000 2.256 313 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 313 Y C 1.811 177.713 175.900 0.005 0.000 1.155 313 Y CA 1.955 60.028 58.100 -0.046 0.000 1.203 313 Y CB -0.233 38.264 38.460 0.063 0.000 0.980 313 Y HN 0.863 nan 8.280 nan 0.000 0.530 314 F N -0.255 119.597 119.950 -0.162 0.000 2.202 314 F HA -0.306 4.221 4.527 0.001 0.000 0.301 314 F C 1.868 177.581 175.800 -0.145 0.000 1.082 314 F CA 0.630 58.438 58.000 -0.319 0.000 1.313 314 F CB -0.300 38.472 39.000 -0.380 0.000 1.024 314 F HN 0.148 nan 8.300 nan 0.000 0.495 315 N N -0.078 118.667 118.700 0.075 0.000 2.368 315 N HA -0.085 4.656 4.740 0.000 0.000 0.176 315 N C 1.956 177.478 175.510 0.020 0.000 1.021 315 N CA 1.390 54.475 53.050 0.058 0.000 0.888 315 N CB -0.412 38.112 38.487 0.061 0.000 0.995 315 N HN 0.217 nan 8.380 nan 0.000 0.437 316 S N 0.530 116.224 115.700 -0.009 0.000 2.446 316 S HA 0.101 4.571 4.470 0.000 0.000 0.225 316 S C 1.972 176.557 174.600 -0.026 0.000 1.016 316 S CA -0.079 58.133 58.200 0.021 0.000 0.943 316 S CB -0.318 62.940 63.200 0.096 0.000 0.786 316 S HN 0.231 nan 8.310 nan 0.000 0.508 317 I N 1.786 122.230 120.570 -0.211 0.000 2.226 317 I HA -0.201 3.969 4.170 0.000 0.000 0.245 317 I C 2.190 178.280 176.117 -0.046 0.000 1.100 317 I CA 1.325 62.479 61.300 -0.243 0.000 1.374 317 I CB -0.312 37.353 38.000 -0.559 0.000 1.057 317 I HN 0.283 nan 8.210 nan 0.000 0.413 318 S N 0.617 116.306 115.700 -0.019 0.000 2.370 318 S HA -0.156 4.314 4.470 0.000 0.000 0.226 318 S C 1.924 176.705 174.600 0.301 0.000 1.033 318 S CA 1.372 59.646 58.200 0.124 0.000 1.011 318 S CB -0.834 62.400 63.200 0.057 0.000 0.852 318 S HN 0.726 nan 8.310 nan 0.000 0.457 319 G N 0.891 109.796 108.800 0.175 0.000 2.408 319 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 319 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 319 G C 1.220 176.209 174.900 0.148 0.000 1.150 319 G CA 0.894 46.085 45.100 0.152 0.000 0.776 319 G HN 0.585 nan 8.290 nan 0.000 0.542 320 E N -0.435 119.859 120.200 0.156 0.000 2.051 320 E HA -0.107 4.243 4.350 0.000 0.000 0.192 320 E C 2.356 179.089 176.600 0.221 0.000 0.991 320 E CA 0.655 57.165 56.400 0.184 0.000 0.799 320 E CB -0.111 29.726 29.700 0.228 0.000 0.748 320 E HN 0.252 nan 8.360 nan 0.000 0.449 321 L N 0.604 121.992 121.223 0.274 0.000 2.109 321 L HA -0.045 4.296 4.340 0.000 0.000 0.207 321 L C 2.404 179.428 176.870 0.258 0.000 1.086 321 L CA 1.427 56.503 54.840 0.393 0.000 0.760 321 L CB -0.821 41.562 42.059 0.540 0.000 0.910 321 L HN 0.344 nan 8.230 nan 0.000 0.437 322 M N -1.120 118.554 119.600 0.124 0.000 2.149 322 M HA -0.221 4.259 4.480 0.000 0.000 0.261 322 M C 2.159 178.315 176.300 -0.241 0.000 1.064 322 M CA 1.860 56.946 55.300 -0.357 0.000 1.102 322 M CB -0.023 32.469 32.600 -0.180 0.000 1.369 322 M HN 0.233 nan 8.290 nan 0.000 0.408 323 A N 0.488 123.269 122.820 -0.065 0.000 1.902 323 A HA -0.203 4.117 4.320 0.000 0.000 0.217 323 A C 2.007 179.566 177.584 -0.042 0.000 1.181 323 A CA 1.950 53.962 52.037 -0.042 0.000 0.623 323 A CB -0.513 18.491 19.000 0.006 0.000 0.818 323 A HN 0.575 nan 8.150 nan 0.000 0.443 324 K N -0.828 119.571 120.400 -0.003 0.000 2.103 324 K HA -0.079 4.241 4.320 0.000 0.000 0.204 324 K C 2.342 178.782 176.600 -0.267 0.000 1.052 324 K CA 1.073 57.390 56.287 0.049 0.000 0.945 324 K CB -0.179 32.495 32.500 0.289 0.000 0.722 324 K HN 0.452 nan 8.250 nan 0.000 0.443 325 R N 1.537 121.613 120.500 -0.707 0.000 2.094 325 R HA -0.200 4.140 4.340 0.000 0.000 0.239 325 R C 1.274 177.186 176.300 -0.648 0.000 1.137 325 R CA 2.201 57.510 56.100 -1.319 0.000 0.943 325 R CB -0.221 29.363 30.300 -1.193 0.000 0.850 325 R HN 0.141 nan 8.270 nan 0.000 0.433 326 D N -0.580 119.584 120.400 -0.393 0.000 2.144 326 D HA -0.195 4.446 4.640 0.000 0.000 0.199 326 D C 1.608 177.825 176.300 -0.139 0.000 0.984 326 D CA 1.136 55.004 54.000 -0.221 0.000 0.834 326 D CB -0.432 40.284 40.800 -0.139 0.000 0.955 326 D HN 0.355 nan 8.370 nan 0.000 0.465 327 Y N 0.759 120.942 120.300 -0.195 0.000 2.200 327 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 327 Y C 2.356 178.110 175.900 -0.243 0.000 1.137 327 Y CA 1.379 59.425 58.100 -0.089 0.000 1.163 327 Y CB -0.180 38.296 38.460 0.026 0.000 0.988 327 Y HN -0.125 nan 8.280 nan 0.000 0.518 328 M N -0.258 119.098 119.600 -0.407 0.000 2.132 328 M HA -0.077 4.404 4.480 0.000 0.000 0.263 328 M C 2.250 178.005 176.300 -0.908 0.000 1.065 328 M CA 1.877 56.523 55.300 -1.090 0.000 1.122 328 M CB -0.245 32.034 32.600 -0.535 0.000 1.365 328 M HN 0.318 nan 8.290 nan 0.000 0.411 329 A N -0.385 122.144 122.820 -0.485 0.000 1.908 329 A HA -0.188 4.132 4.320 0.000 0.000 0.218 329 A C 2.210 179.646 177.584 -0.247 0.000 1.181 329 A CA 2.229 54.095 52.037 -0.285 0.000 0.627 329 A CB -1.196 17.684 19.000 -0.200 0.000 0.818 329 A HN 0.635 nan 8.150 nan 0.000 0.445 330 S N -0.392 115.147 115.700 -0.269 0.000 2.343 330 S HA -0.170 4.300 4.470 0.000 0.000 0.219 330 S C 1.868 176.385 174.600 -0.138 0.000 1.033 330 S CA 1.930 60.026 58.200 -0.173 0.000 1.014 330 S CB -0.660 62.450 63.200 -0.149 0.000 0.915 330 S HN 0.891 nan 8.310 nan 0.000 0.435 331 F N 1.730 121.542 119.950 -0.230 0.000 2.216 331 F HA 0.110 4.637 4.527 0.000 0.000 0.300 331 F C 1.791 177.568 175.800 -0.039 0.000 1.085 331 F CA 0.847 58.740 58.000 -0.179 0.000 1.326 331 F CB -0.906 37.915 39.000 -0.299 0.000 1.027 331 F HN 0.188 nan 8.300 nan 0.000 0.497 332 L N 0.686 121.859 121.223 -0.084 0.000 2.056 332 L HA -0.097 4.243 4.340 0.000 0.000 0.207 332 L C 3.003 179.951 176.870 0.129 0.000 1.078 332 L CA 1.186 56.096 54.840 0.116 0.000 0.749 332 L CB -1.210 40.881 42.059 0.054 0.000 0.901 332 L HN 0.350 nan 8.230 nan 0.000 0.433 333 A N -0.041 122.807 122.820 0.047 0.000 1.883 333 A HA -0.285 4.036 4.320 0.000 0.000 0.217 333 A C 2.243 179.868 177.584 0.068 0.000 1.186 333 A CA 1.972 54.041 52.037 0.053 0.000 0.624 333 A CB -0.614 18.397 19.000 0.017 0.000 0.822 333 A HN 0.487 nan 8.150 nan 0.000 0.444 334 E N -0.474 119.767 120.200 0.068 0.000 2.097 334 E HA -0.171 4.179 4.350 0.000 0.000 0.196 334 E C 1.625 178.279 176.600 0.091 0.000 1.000 334 E CA 1.627 58.070 56.400 0.072 0.000 0.804 334 E CB -0.139 29.607 29.700 0.077 0.000 0.740 334 E HN 0.296 nan 8.360 nan 0.000 0.454 335 V N -0.757 119.246 119.914 0.148 0.000 3.306 335 V HA 0.061 4.181 4.120 0.000 0.000 0.264 335 V C 1.434 177.614 176.094 0.143 0.000 1.149 335 V CA 1.239 63.638 62.300 0.165 0.000 1.143 335 V CB 0.539 32.533 31.823 0.285 0.000 0.767 335 V HN 0.660 nan 8.190 nan 0.000 0.476 336 G N -0.994 107.888 108.800 0.136 0.000 2.260 336 G HA2 -0.169 3.792 3.960 0.000 0.000 0.179 336 G HA3 -0.169 3.792 3.960 0.000 0.000 0.179 336 G C 0.170 175.148 174.900 0.130 0.000 1.002 336 G CA -0.106 45.059 45.100 0.108 0.000 0.677 336 G HN 0.342 nan 8.290 nan 0.000 0.486 337 M N 0.932 120.646 119.600 0.189 0.000 2.228 337 M HA 0.355 4.835 4.480 0.000 0.000 0.326 337 M C -0.267 176.100 176.300 0.111 0.000 1.122 337 M CA -0.167 55.240 55.300 0.178 0.000 1.161 337 M CB 0.337 33.104 32.600 0.278 0.000 1.437 337 M HN 0.006 nan 8.290 nan 0.000 0.465 338 N N 2.989 121.733 118.700 0.073 0.000 2.527 338 N HA 0.401 5.141 4.740 0.000 0.000 0.236 338 N C -2.585 173.011 175.510 0.143 0.000 0.999 338 N CA -1.234 51.863 53.050 0.078 0.000 0.935 338 N CB 0.419 38.928 38.487 0.037 0.000 1.132 338 N HN 0.315 nan 8.380 nan 0.000 0.511 339 P HA 0.223 nan 4.420 nan 0.000 0.286 339 P C -0.472 176.948 177.300 0.200 0.000 1.261 339 P CA -0.332 62.873 63.100 0.175 0.000 0.821 339 P CB 1.062 32.826 31.700 0.107 0.000 1.013 340 T N 1.702 116.401 114.554 0.242 0.000 2.733 340 T HA 0.228 4.579 4.350 0.000 0.000 0.294 340 T C 0.168 174.953 174.700 0.141 0.000 0.956 340 T CA -0.291 61.950 62.100 0.236 0.000 0.987 340 T CB 0.153 69.179 68.868 0.264 0.000 0.920 340 T HN 0.074 nan 8.240 nan 0.000 0.470 341 V N 8.509 128.491 119.914 0.114 0.000 2.405 341 V HA 0.207 4.327 4.120 0.000 0.000 0.264 341 V C -1.730 174.418 176.094 0.089 0.000 1.048 341 V CA -1.742 60.599 62.300 0.068 0.000 0.966 341 V CB 0.169 32.017 31.823 0.041 0.000 1.015 341 V HN 0.693 nan 8.190 nan 0.000 0.477 342 P HA 0.164 nan 4.420 nan 0.000 0.271 342 P C 0.046 177.480 177.300 0.223 0.000 1.216 342 P CA -0.183 63.016 63.100 0.164 0.000 0.776 342 P CB 1.006 32.883 31.700 0.295 0.000 0.881 343 Q N 0.738 120.563 119.800 0.042 0.000 2.378 343 Q HA 0.190 4.530 4.340 0.000 0.000 0.205 343 Q C 1.032 177.107 176.000 0.125 0.000 0.954 343 Q CA 0.735 56.493 55.803 -0.075 0.000 0.901 343 Q CB 0.144 28.511 28.738 -0.617 0.000 0.981 343 Q HN 0.683 nan 8.270 nan 0.000 0.483 344 G N -1.646 107.164 108.800 0.017 0.000 2.623 344 G HA2 0.544 4.504 3.960 0.000 0.000 0.290 344 G HA3 0.544 4.504 3.960 0.000 0.000 0.290 344 G C -0.804 173.917 174.900 -0.299 0.000 1.437 344 G CA -0.224 44.657 45.100 -0.365 0.000 0.798 344 G HN 0.244 nan 8.290 nan 0.000 0.488 345 G N -1.305 107.147 108.800 -0.579 0.000 2.631 345 G HA2 0.224 4.184 3.960 0.000 0.000 0.504 345 G HA3 0.224 4.184 3.960 0.000 0.000 0.504 345 G C 0.051 174.604 174.900 -0.578 0.000 1.306 345 G CA 0.365 45.014 45.100 -0.752 0.000 0.897 345 G HN 2.183 nan 8.290 nan 0.000 0.520 346 Y N -2.278 117.434 120.300 -0.980 0.000 2.706 346 Y HA 0.751 5.301 4.550 -0.000 0.000 0.255 346 Y C 0.107 175.046 175.900 -1.602 0.000 1.163 346 Y CA -1.296 55.891 58.100 -1.522 0.000 1.174 346 Y CB 0.182 37.891 38.460 -1.252 0.000 1.200 346 Y HN 0.300 nan 8.280 nan 0.000 0.544 347 F N 2.441 122.178 119.950 -0.356 0.000 2.523 347 F HA 0.691 5.218 4.527 0.001 0.000 0.329 347 F C -0.170 175.771 175.800 0.235 0.000 1.061 347 F CA -1.997 55.973 58.000 -0.049 0.000 0.967 347 F CB 2.123 41.074 39.000 -0.082 0.000 1.218 347 F HN 0.030 nan 8.300 nan 0.000 0.480 348 M N 2.182 122.089 119.600 0.512 0.000 2.277 348 M HA 0.546 5.026 4.480 0.000 0.000 0.282 348 M C -2.115 174.344 176.300 0.265 0.000 1.074 348 M CA -0.546 54.981 55.300 0.379 0.000 0.954 348 M CB 1.643 34.492 32.600 0.415 0.000 1.672 348 M HN 0.314 nan 8.290 nan 0.000 0.471 349 V N 3.825 123.839 119.914 0.166 0.000 2.607 349 V HA 0.855 4.975 4.120 0.000 0.000 0.289 349 V C 0.015 176.292 176.094 0.306 0.000 1.053 349 V CA -0.213 62.197 62.300 0.183 0.000 0.996 349 V CB 1.375 33.215 31.823 0.028 0.000 0.995 349 V HN 0.905 nan 8.190 nan 0.000 0.476 350 A N 3.183 126.223 122.820 0.367 0.000 2.414 350 A HA 0.580 4.900 4.320 0.000 0.000 0.306 350 A C -0.811 176.911 177.584 0.230 0.000 1.054 350 A CA -0.623 51.616 52.037 0.337 0.000 0.724 350 A CB 1.412 20.598 19.000 0.310 0.000 1.267 350 A HN 0.725 nan 8.150 nan 0.000 0.418 351 D N 3.049 123.403 120.400 -0.077 0.000 2.336 351 D HA 0.091 4.731 4.640 0.000 0.000 0.249 351 D C 0.677 176.794 176.300 -0.306 0.000 1.213 351 D CA -0.313 53.292 54.000 -0.658 0.000 0.870 351 D CB 0.397 40.741 40.800 -0.759 0.000 1.076 351 D HN 0.664 nan 8.370 nan 0.000 0.483 352 W N 3.506 124.619 121.300 -0.313 0.000 3.278 352 W HA 0.048 4.708 4.660 -0.001 0.000 0.308 352 W C 0.961 177.349 176.519 -0.220 0.000 1.253 352 W CA 0.000 57.211 57.345 -0.224 0.000 1.759 352 W CB -1.257 27.938 29.460 -0.441 0.000 1.093 352 W HN 0.369 nan 8.180 nan 0.000 0.648 353 S N 1.482 116.708 115.700 -0.790 0.000 2.419 353 S HA -0.252 4.218 4.470 0.000 0.000 0.233 353 S C 1.955 176.389 174.600 -0.277 0.000 1.016 353 S CA 1.585 59.322 58.200 -0.772 0.000 0.974 353 S CB -0.975 61.765 63.200 -0.767 0.000 0.786 353 S HN 0.286 nan 8.310 nan 0.000 0.492 354 S N 1.278 116.881 115.700 -0.161 0.000 2.507 354 S HA 0.145 4.615 4.470 0.000 0.000 0.235 354 S C 1.294 175.909 174.600 0.024 0.000 0.988 354 S CA 0.362 58.525 58.200 -0.061 0.000 0.944 354 S CB -0.683 62.488 63.200 -0.048 0.000 0.762 354 S HN 0.557 nan 8.310 nan 0.000 0.526 355 L N 1.327 122.625 121.223 0.126 0.000 2.685 355 L HA 0.280 4.621 4.340 0.000 0.000 0.233 355 L C 1.886 178.934 176.870 0.297 0.000 1.173 355 L CA 0.032 55.005 54.840 0.222 0.000 0.961 355 L CB -0.053 42.245 42.059 0.397 0.000 1.217 355 L HN 0.258 nan 8.230 nan 0.000 0.478 356 D N 0.397 120.926 120.400 0.215 0.000 2.265 356 D HA -0.179 4.462 4.640 0.000 0.000 0.208 356 D C 2.001 178.387 176.300 0.144 0.000 0.977 356 D CA 1.593 55.731 54.000 0.230 0.000 0.871 356 D CB 0.450 41.305 40.800 0.091 0.000 0.925 356 D HN 0.419 nan 8.370 nan 0.000 0.485 357 S N -0.837 114.916 115.700 0.088 0.000 2.496 357 S HA 0.012 4.483 4.470 0.000 0.000 0.224 357 S C 1.707 176.329 174.600 0.036 0.000 0.996 357 S CA 0.208 58.431 58.200 0.039 0.000 0.927 357 S CB 0.159 63.364 63.200 0.009 0.000 0.774 357 S HN 0.015 nan 8.310 nan 0.000 0.524 358 K N 1.269 121.714 120.400 0.074 0.000 2.374 358 K HA 0.247 4.567 4.320 0.000 0.000 0.196 358 K C -0.085 176.681 176.600 0.276 0.000 1.023 358 K CA 0.049 56.373 56.287 0.062 0.000 1.103 358 K CB 1.025 33.380 32.500 -0.240 0.000 0.848 358 K HN 0.496 nan 8.250 nan 0.000 0.528 359 V N -1.553 118.440 119.914 0.132 0.000 2.495 359 V HA 0.442 4.562 4.120 0.000 0.000 0.298 359 V C -0.987 174.846 176.094 -0.435 0.000 1.031 359 V CA -1.077 61.029 62.300 -0.323 0.000 0.871 359 V CB 1.828 33.534 31.823 -0.195 0.000 0.988 359 V HN -0.107 nan 8.190 nan 0.000 0.432 360 D N 4.082 124.050 120.400 -0.721 0.000 2.373 360 D HA 0.388 5.028 4.640 0.000 0.000 0.227 360 D C 0.037 175.929 176.300 -0.680 0.000 1.091 360 D CA -0.311 53.411 54.000 -0.465 0.000 0.840 360 D CB 1.877 42.547 40.800 -0.217 0.000 1.060 360 D HN 0.498 nan 8.370 nan 0.000 0.502 361 L N 3.547 124.543 121.223 -0.379 0.000 2.700 361 L HA 0.118 4.459 4.340 0.000 0.000 0.234 361 L C 2.177 178.996 176.870 -0.086 0.000 1.156 361 L CA 0.307 55.009 54.840 -0.229 0.000 0.946 361 L CB -0.390 41.623 42.059 -0.075 0.000 1.216 361 L HN 0.361 nan 8.230 nan 0.000 0.493 362 T N -0.657 113.846 114.554 -0.086 0.000 2.833 362 T HA -0.178 4.172 4.350 0.000 0.000 0.269 362 T C 1.591 176.291 174.700 0.000 0.000 1.054 362 T CA 1.407 63.489 62.100 -0.029 0.000 1.135 362 T CB 0.035 68.888 68.868 -0.026 0.000 0.869 362 T HN 0.428 nan 8.240 nan 0.000 0.466 363 Q N 0.291 120.098 119.800 0.012 0.000 2.360 363 Q HA 0.094 4.434 4.340 0.000 0.000 0.202 363 Q C -0.057 175.972 176.000 0.049 0.000 0.915 363 Q CA 0.202 56.029 55.803 0.039 0.000 0.943 363 Q CB 0.408 29.183 28.738 0.062 0.000 1.064 363 Q HN 0.367 nan 8.270 nan 0.000 0.511 364 E N 0.472 120.700 120.200 0.047 0.000 2.283 364 E HA 0.031 4.382 4.350 0.000 0.000 0.278 364 E C 0.450 177.081 176.600 0.051 0.000 1.027 364 E CA 0.086 56.523 56.400 0.062 0.000 0.843 364 E CB 1.708 31.458 29.700 0.084 0.000 1.062 364 E HN -0.088 nan 8.360 nan 0.000 0.401 365 T N 1.403 115.986 114.554 0.048 0.000 3.009 365 T HA -0.051 4.299 4.350 0.000 0.000 0.258 365 T C 0.367 175.085 174.700 0.029 0.000 1.063 365 T CA 0.332 62.452 62.100 0.034 0.000 1.139 365 T CB 0.153 69.037 68.868 0.027 0.000 0.890 365 T HN 0.526 nan 8.240 nan 0.000 0.471 366 D N 0.213 120.640 120.400 0.044 0.000 2.411 366 D HA 0.395 5.035 4.640 0.000 0.000 0.251 366 D C 1.208 177.508 176.300 -0.000 0.000 1.201 366 D CA 0.043 54.048 54.000 0.008 0.000 0.996 366 D CB 0.922 41.699 40.800 -0.037 0.000 1.101 366 D HN 0.125 nan 8.370 nan 0.000 0.504 367 A N -0.131 122.652 122.820 -0.061 0.000 2.016 367 A HA -0.033 4.287 4.320 0.000 0.000 0.217 367 A C 1.097 178.669 177.584 -0.020 0.000 1.162 367 A CA 0.603 52.612 52.037 -0.047 0.000 0.662 367 A CB -0.121 18.831 19.000 -0.080 0.000 0.812 367 A HN 0.396 nan 8.150 nan 0.000 0.450 368 R N -0.049 120.430 120.500 -0.036 0.000 2.346 368 R HA 0.262 4.602 4.340 0.000 0.000 0.311 368 R C 0.420 176.835 176.300 0.192 0.000 0.983 368 R CA -0.371 55.760 56.100 0.051 0.000 0.880 368 R CB 1.311 31.609 30.300 -0.004 0.000 1.100 368 R HN 0.364 nan 8.270 nan 0.000 0.453 369 K N 1.917 122.443 120.400 0.210 0.000 2.063 369 K HA -0.195 4.126 4.320 0.000 0.000 0.208 369 K C 1.149 178.011 176.600 0.438 0.000 1.048 369 K CA 2.206 58.673 56.287 0.299 0.000 0.928 369 K CB 0.128 32.798 32.500 0.282 0.000 0.713 369 K HN 0.614 nan 8.250 nan 0.000 0.442 370 D N -0.717 119.961 120.400 0.463 0.000 2.264 370 D HA -0.194 4.446 4.640 0.000 0.000 0.208 370 D C 1.589 178.082 176.300 0.321 0.000 0.966 370 D CA 1.061 55.350 54.000 0.483 0.000 0.864 370 D CB -0.506 40.555 40.800 0.435 0.000 0.933 370 D HN 0.276 nan 8.370 nan 0.000 0.499 371 Y N 1.611 122.010 120.300 0.166 0.000 2.133 371 Y HA -0.025 4.525 4.550 0.001 0.000 0.287 371 Y C 2.799 178.795 175.900 0.161 0.000 1.134 371 Y CA 1.274 59.474 58.100 0.166 0.000 1.133 371 Y CB -0.262 38.271 38.460 0.122 0.000 0.987 371 Y HN -0.129 nan 8.280 nan 0.000 0.502 372 R N -1.000 119.684 120.500 0.307 0.000 2.094 372 R HA -0.240 4.100 4.340 0.000 0.000 0.239 372 R C 2.213 178.618 176.300 0.174 0.000 1.137 372 R CA 1.987 58.209 56.100 0.204 0.000 0.943 372 R CB -1.138 29.265 30.300 0.173 0.000 0.850 372 R HN 0.313 nan 8.270 nan 0.000 0.433 373 F N 1.463 121.402 119.950 -0.020 0.000 2.065 373 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 373 F C 2.663 178.384 175.800 -0.132 0.000 1.112 373 F CA 2.296 60.153 58.000 -0.238 0.000 1.212 373 F CB -0.819 37.662 39.000 -0.865 0.000 0.975 373 F HN -0.053 nan 8.300 nan 0.000 0.476 374 T N -0.439 114.022 114.554 -0.155 0.000 2.821 374 T HA -0.168 4.183 4.350 0.000 0.000 0.267 374 T C 2.065 176.685 174.700 -0.134 0.000 1.046 374 T CA 1.775 63.753 62.100 -0.203 0.000 1.139 374 T CB -0.250 68.598 68.868 -0.033 0.000 0.871 374 T HN 0.313 nan 8.240 nan 0.000 0.454 375 K N -0.567 119.811 120.400 -0.036 0.000 2.025 375 K HA -0.077 4.243 4.320 0.000 0.000 0.207 375 K C 1.941 178.425 176.600 -0.193 0.000 1.049 375 K CA 1.556 57.771 56.287 -0.119 0.000 0.933 375 K CB -0.346 32.118 32.500 -0.061 0.000 0.714 375 K HN 0.479 nan 8.250 nan 0.000 0.438 376 W N 1.707 122.833 121.300 -0.289 0.000 2.335 376 W HA -0.211 4.449 4.660 -0.000 0.000 0.311 376 W C 1.799 178.077 176.519 -0.403 0.000 1.213 376 W CA 1.434 58.596 57.345 -0.305 0.000 1.274 376 W CB -0.082 29.236 29.460 -0.236 0.000 1.148 376 W HN -0.069 nan 8.180 nan 0.000 0.498 377 M N 0.028 119.187 119.600 -0.735 0.000 2.149 377 M HA -0.187 4.293 4.480 0.000 0.000 0.261 377 M C 1.851 177.731 176.300 -0.700 0.000 1.064 377 M CA 2.143 56.860 55.300 -0.971 0.000 1.102 377 M CB -1.885 30.154 32.600 -0.934 0.000 1.369 377 M HN -0.010 nan 8.290 nan 0.000 0.408 378 T N 0.909 115.163 114.554 -0.500 0.000 2.708 378 T HA -0.143 4.208 4.350 0.000 0.000 0.266 378 T C 1.919 176.323 174.700 -0.493 0.000 1.037 378 T CA 1.420 63.292 62.100 -0.379 0.000 1.146 378 T CB -0.061 68.655 68.868 -0.254 0.000 0.865 378 T HN 0.402 nan 8.240 nan 0.000 0.435 379 K N 0.595 120.584 120.400 -0.685 0.000 2.167 379 K HA 0.090 4.410 4.320 0.000 0.000 0.203 379 K C 2.621 178.885 176.600 -0.560 0.000 1.052 379 K CA 1.024 56.807 56.287 -0.839 0.000 0.956 379 K CB -0.048 31.893 32.500 -0.931 0.000 0.735 379 K HN 0.206 nan 8.250 nan 0.000 0.451 380 S N -0.196 115.091 115.700 -0.688 0.000 2.468 380 S HA 0.021 4.491 4.470 0.000 0.000 0.226 380 S C 1.563 175.855 174.600 -0.514 0.000 1.051 380 S CA 0.215 58.028 58.200 -0.645 0.000 0.943 380 S CB 0.502 63.030 63.200 -1.121 0.000 0.810 380 S HN 0.084 nan 8.310 nan 0.000 0.509 381 V N 0.177 119.737 119.914 -0.590 0.000 3.451 381 V HA 0.459 4.579 4.120 0.000 0.000 0.288 381 V C 0.973 176.882 176.094 -0.309 0.000 1.502 381 V CA 0.676 62.722 62.300 -0.425 0.000 1.026 381 V CB 0.208 31.709 31.823 -0.537 0.000 0.840 381 V HN 0.745 nan 8.190 nan 0.000 0.437 382 G N 1.465 110.080 108.800 -0.309 0.000 2.182 382 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 382 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 382 G C -0.449 174.351 174.900 -0.166 0.000 1.042 382 G CA 0.616 45.601 45.100 -0.192 0.000 0.775 382 G HN 0.614 nan 8.290 nan 0.000 0.501 383 L N 0.060 121.150 121.223 -0.222 0.000 2.372 383 L HA 0.736 5.076 4.340 0.000 0.000 0.274 383 L C -0.192 176.611 176.870 -0.113 0.000 0.988 383 L CA -1.067 53.674 54.840 -0.165 0.000 0.833 383 L CB 1.917 43.840 42.059 -0.227 0.000 1.236 383 L HN 0.301 nan 8.230 nan 0.000 0.410 384 Q N 3.069 122.872 119.800 0.005 0.000 2.314 384 Q HA 0.717 5.057 4.340 0.000 0.000 0.259 384 Q C -0.384 175.753 176.000 0.228 0.000 0.951 384 Q CA -0.343 55.513 55.803 0.089 0.000 0.909 384 Q CB 1.443 30.256 28.738 0.126 0.000 1.236 384 Q HN 0.865 nan 8.270 nan 0.000 0.444 385 G N 3.125 112.065 108.800 0.232 0.000 2.735 385 G HA2 0.612 4.572 3.960 0.000 0.000 0.301 385 G HA3 0.612 4.572 3.960 0.000 0.000 0.301 385 G C -1.087 173.770 174.900 -0.071 0.000 1.279 385 G CA -0.558 44.635 45.100 0.155 0.000 1.019 385 G HN 0.589 nan 8.290 nan 0.000 0.497 386 I N 1.480 121.929 120.570 -0.201 0.000 2.441 386 I HA 0.343 4.513 4.170 0.000 0.000 0.295 386 I C -2.198 173.636 176.117 -0.472 0.000 0.994 386 I CA -2.757 58.270 61.300 -0.454 0.000 1.144 386 I CB 2.008 39.839 38.000 -0.283 0.000 1.314 386 I HN 0.188 nan 8.210 nan 0.000 0.445 387 P HA 0.260 nan 4.420 nan 0.000 0.280 387 P C -2.438 174.576 177.300 -0.477 0.000 1.300 387 P CA -1.534 61.254 63.100 -0.519 0.000 0.785 387 P CB 0.646 31.840 31.700 -0.844 0.000 0.874 388 P HA -0.123 nan 4.420 nan 0.000 0.228 388 P C 1.615 178.902 177.300 -0.022 0.000 1.151 388 P CA 1.212 64.295 63.100 -0.027 0.000 0.770 388 P CB -0.198 31.622 31.700 0.201 0.000 0.786 389 S N -0.635 115.074 115.700 0.016 0.000 2.474 389 S HA -0.041 4.429 4.470 0.000 0.000 0.235 389 S C 1.963 176.519 174.600 -0.074 0.000 0.997 389 S CA 0.776 59.030 58.200 0.090 0.000 0.949 389 S CB -1.172 62.091 63.200 0.105 0.000 0.766 389 S HN 0.107 nan 8.310 nan 0.000 0.517 390 A N 0.710 123.311 122.820 -0.366 0.000 2.125 390 A HA 0.178 4.498 4.320 0.000 0.000 0.219 390 A C 1.391 178.490 177.584 -0.809 0.000 1.156 390 A CA 0.786 52.443 52.037 -0.634 0.000 0.671 390 A CB -0.858 17.513 19.000 -1.048 0.000 0.794 390 A HN 0.696 nan 8.150 nan 0.000 0.459 391 F N -2.842 116.822 119.950 -0.476 0.000 2.639 391 F HA 0.325 4.852 4.527 0.000 0.000 0.302 391 F C -0.130 174.897 175.800 -1.289 0.000 1.097 391 F CA -0.602 56.837 58.000 -0.934 0.000 1.294 391 F CB 0.243 38.818 39.000 -0.708 0.000 1.027 391 F HN 0.076 nan 8.300 nan 0.000 0.550 392 Y N 0.078 120.037 120.300 -0.569 0.000 2.468 392 Y HA 0.363 4.913 4.550 -0.001 0.000 0.342 392 Y C 0.711 176.490 175.900 -0.201 0.000 1.021 392 Y CA -1.627 56.282 58.100 -0.318 0.000 1.079 392 Y CB 1.490 39.835 38.460 -0.191 0.000 1.226 392 Y HN -0.111 nan 8.280 nan 0.000 0.460 393 S N 0.183 115.871 115.700 -0.021 0.000 2.584 393 S HA -0.000 4.470 4.470 0.000 0.000 0.270 393 S C 1.122 175.648 174.600 -0.124 0.000 1.346 393 S CA -0.376 57.632 58.200 -0.320 0.000 1.018 393 S CB 1.158 63.685 63.200 -1.122 0.000 0.899 393 S HN 0.846 nan 8.310 nan 0.000 0.542 394 E N 2.045 122.198 120.200 -0.078 0.000 2.086 394 E HA -0.104 4.246 4.350 0.000 0.000 0.200 394 E C -0.925 175.668 176.600 -0.012 0.000 1.012 394 E CA 2.050 58.432 56.400 -0.031 0.000 0.812 394 E CB -1.635 28.062 29.700 -0.006 0.000 0.743 394 E HN 0.666 nan 8.360 nan 0.000 0.453 395 P HA -0.094 nan 4.420 nan 0.000 0.218 395 P C 0.297 177.632 177.300 0.057 0.000 1.146 395 P CA 1.297 64.426 63.100 0.048 0.000 0.813 395 P CB 0.084 31.818 31.700 0.056 0.000 0.778 396 N N -1.850 116.811 118.700 -0.066 0.000 2.204 396 N HA 0.093 4.833 4.740 0.000 0.000 0.219 396 N C 1.007 176.215 175.510 -0.503 0.000 1.151 396 N CA 0.003 52.877 53.050 -0.294 0.000 0.867 396 N CB 0.123 38.554 38.487 -0.094 0.000 1.043 396 N HN 0.141 nan 8.380 nan 0.000 0.516 397 K N 0.260 120.512 120.400 -0.246 0.000 2.103 397 K HA -0.198 4.122 4.320 0.000 0.000 0.207 397 K C 1.589 177.999 176.600 -0.317 0.000 1.048 397 K CA 1.438 57.587 56.287 -0.230 0.000 0.930 397 K CB -0.213 32.241 32.500 -0.077 0.000 0.716 397 K HN 0.511 nan 8.250 nan 0.000 0.444 398 H N 0.166 119.135 119.070 -0.169 0.000 2.426 398 H HA -0.123 4.433 4.556 -0.000 0.000 0.298 398 H C 1.726 176.943 175.328 -0.186 0.000 1.107 398 H CA 1.332 57.299 56.048 -0.135 0.000 1.298 398 H CB -0.716 28.991 29.762 -0.091 0.000 1.377 398 H HN 0.096 nan 8.280 nan 0.000 0.519 399 L N 0.207 120.961 121.223 -0.782 0.000 2.191 399 L HA -0.045 4.295 4.340 0.000 0.000 0.212 399 L C 2.704 179.308 176.870 -0.444 0.000 1.103 399 L CA 1.115 55.589 54.840 -0.610 0.000 0.769 399 L CB -0.353 41.213 42.059 -0.822 0.000 0.908 399 L HN 0.646 nan 8.230 nan 0.000 0.438 400 G N -1.338 107.125 108.800 -0.561 0.000 2.744 400 G HA2 -0.082 3.878 3.960 0.000 0.000 0.211 400 G HA3 -0.082 3.878 3.960 0.000 0.000 0.211 400 G C 1.337 176.371 174.900 0.223 0.000 1.146 400 G CA -0.163 44.911 45.100 -0.044 0.000 0.787 400 G HN 0.295 nan 8.290 nan 0.000 0.534 401 E N 0.593 120.865 120.200 0.121 0.000 2.209 401 E HA -0.114 4.236 4.350 0.000 0.000 0.196 401 E C 1.077 177.752 176.600 0.125 0.000 0.993 401 E CA 0.881 57.382 56.400 0.169 0.000 0.819 401 E CB 0.130 29.892 29.700 0.104 0.000 0.745 401 E HN 0.226 nan 8.360 nan 0.000 0.477 402 D N -0.954 119.420 120.400 -0.043 0.000 2.340 402 D HA 0.052 4.692 4.640 0.000 0.000 0.220 402 D C -0.387 175.382 176.300 -0.885 0.000 1.039 402 D CA 0.416 54.000 54.000 -0.693 0.000 0.866 402 D CB 0.173 40.550 40.800 -0.705 0.000 0.913 402 D HN -0.002 nan 8.370 nan 0.000 0.523 403 F N -0.563 119.383 119.950 -0.006 0.000 2.594 403 F HA 0.522 5.049 4.527 0.000 0.000 0.335 403 F C 0.148 176.204 175.800 0.428 0.000 1.058 403 F CA -1.231 56.886 58.000 0.195 0.000 0.981 403 F CB 1.643 40.739 39.000 0.160 0.000 1.289 403 F HN -0.419 nan 8.300 nan 0.000 0.490 404 V N 1.668 121.863 119.914 0.468 0.000 2.851 404 V HA 0.529 4.649 4.120 0.000 0.000 0.307 404 V C -1.349 174.700 176.094 -0.076 0.000 1.129 404 V CA -0.713 61.656 62.300 0.114 0.000 0.932 404 V CB 2.091 33.900 31.823 -0.023 0.000 1.024 404 V HN 0.786 nan 8.190 nan 0.000 0.426 405 R N 4.543 124.937 120.500 -0.176 0.000 2.294 405 R HA 0.575 4.915 4.340 0.000 0.000 0.319 405 R C -1.925 174.257 176.300 -0.196 0.000 0.984 405 R CA -0.352 55.680 56.100 -0.113 0.000 0.861 405 R CB 1.261 31.535 30.300 -0.043 0.000 1.104 405 R HN 0.721 nan 8.270 nan 0.000 0.451 406 Y N 1.914 122.381 120.300 0.277 0.000 2.468 406 Y HA 0.356 4.907 4.550 0.001 0.000 0.342 406 Y C 0.006 176.149 175.900 0.404 0.000 1.021 406 Y CA -1.019 57.261 58.100 0.301 0.000 1.079 406 Y CB 1.645 40.284 38.460 0.299 0.000 1.226 406 Y HN 0.531 nan 8.280 nan 0.000 0.460 407 C N 4.590 124.202 119.300 0.519 0.000 2.319 407 C HA 0.521 4.981 4.460 0.000 0.000 0.335 407 C C 0.564 175.668 174.990 0.190 0.000 1.274 407 C CA -0.761 58.417 59.018 0.266 0.000 1.806 407 C CB -1.712 26.100 27.740 0.120 0.000 2.329 407 C HN 0.800 nan 8.230 nan 0.000 0.524 408 F N 3.571 123.610 119.950 0.149 0.000 2.668 408 F HA 0.422 4.949 4.527 0.001 0.000 0.301 408 F C 0.140 176.057 175.800 0.194 0.000 1.106 408 F CA -1.019 57.081 58.000 0.167 0.000 1.289 408 F CB -0.538 38.562 39.000 0.167 0.000 1.006 408 F HN 0.447 nan 8.300 nan 0.000 0.535 409 F N 4.529 124.337 119.950 -0.237 0.000 2.659 409 F HA 0.434 4.961 4.527 -0.000 0.000 0.360 409 F C -0.319 175.470 175.800 -0.019 0.000 1.218 409 F CA -1.091 56.786 58.000 -0.205 0.000 1.317 409 F CB -0.824 37.752 39.000 -0.706 0.000 1.697 409 F HN -0.034 nan 8.300 nan 0.000 0.637 410 K N 1.988 122.610 120.400 0.371 0.000 2.509 410 K HA 0.308 4.629 4.320 0.000 0.000 0.266 410 K C -0.298 176.436 176.600 0.224 0.000 0.987 410 K CA -1.053 55.383 56.287 0.249 0.000 0.868 410 K CB 1.978 34.553 32.500 0.125 0.000 1.421 410 K HN 0.167 nan 8.250 nan 0.000 0.444 411 K N 1.297 121.752 120.400 0.091 0.000 2.527 411 K HA -0.062 4.258 4.320 0.000 0.000 0.278 411 K C 0.462 177.024 176.600 -0.063 0.000 0.981 411 K CA 0.158 56.376 56.287 -0.116 0.000 1.009 411 K CB 0.329 32.781 32.500 -0.080 0.000 0.895 411 K HN 0.404 nan 8.250 nan 0.000 0.493 412 D N 2.672 122.999 120.400 -0.122 0.000 2.133 412 D HA -0.221 4.419 4.640 0.000 0.000 0.195 412 D C 1.740 177.965 176.300 -0.125 0.000 0.997 412 D CA 1.674 55.587 54.000 -0.144 0.000 0.840 412 D CB 0.069 40.758 40.800 -0.184 0.000 0.947 412 D HN 0.716 nan 8.370 nan 0.000 0.452 413 E N 0.545 120.690 120.200 -0.091 0.000 2.160 413 E HA -0.216 4.134 4.350 0.000 0.000 0.195 413 E C 1.366 177.945 176.600 -0.035 0.000 0.991 413 E CA 1.267 57.630 56.400 -0.061 0.000 0.810 413 E CB -0.465 29.206 29.700 -0.049 0.000 0.742 413 E HN 0.352 nan 8.360 nan 0.000 0.466 414 N N -0.255 118.436 118.700 -0.016 0.000 2.368 414 N HA -0.012 4.728 4.740 0.000 0.000 0.176 414 N C 1.403 176.935 175.510 0.036 0.000 1.021 414 N CA 0.148 53.202 53.050 0.007 0.000 0.888 414 N CB 0.116 38.616 38.487 0.021 0.000 0.995 414 N HN 0.014 nan 8.380 nan 0.000 0.437 415 L N 1.694 122.967 121.223 0.083 0.000 2.083 415 L HA -0.113 4.227 4.340 0.000 0.000 0.209 415 L C 2.104 179.111 176.870 0.229 0.000 1.083 415 L CA 1.620 56.602 54.840 0.237 0.000 0.752 415 L CB -0.973 41.262 42.059 0.293 0.000 0.899 415 L HN 0.222 nan 8.230 nan 0.000 0.433 416 Q N -0.832 119.023 119.800 0.092 0.000 2.124 416 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 416 Q C 2.187 178.166 176.000 -0.036 0.000 0.977 416 Q CA 1.584 57.443 55.803 0.094 0.000 0.850 416 Q CB -0.161 28.584 28.738 0.012 0.000 0.901 416 Q HN 0.424 nan 8.270 nan 0.000 0.429 417 K N 0.667 121.037 120.400 -0.049 0.000 2.057 417 K HA -0.143 4.177 4.320 0.000 0.000 0.207 417 K C 2.061 178.577 176.600 -0.139 0.000 1.049 417 K CA 1.122 57.365 56.287 -0.073 0.000 0.931 417 K CB -0.138 32.334 32.500 -0.047 0.000 0.714 417 K HN 0.172 nan 8.250 nan 0.000 0.440 418 A N 1.202 123.912 122.820 -0.183 0.000 1.877 418 A HA -0.119 4.201 4.320 0.000 0.000 0.216 418 A C 2.382 179.634 177.584 -0.553 0.000 1.186 418 A CA 1.932 53.790 52.037 -0.298 0.000 0.620 418 A CB -1.023 17.842 19.000 -0.224 0.000 0.822 418 A HN 0.490 nan 8.150 nan 0.000 0.443 419 A N -0.711 121.557 122.820 -0.920 0.000 1.917 419 A HA -0.228 4.092 4.320 0.000 0.000 0.219 419 A C 2.033 179.402 177.584 -0.359 0.000 1.182 419 A CA 2.025 53.474 52.037 -0.979 0.000 0.633 419 A CB -0.467 18.059 19.000 -0.789 0.000 0.819 419 A HN 0.465 nan 8.150 nan 0.000 0.448 420 E N -0.239 119.834 120.200 -0.212 0.000 2.072 420 E HA -0.081 4.269 4.350 0.000 0.000 0.190 420 E C 2.026 178.591 176.600 -0.058 0.000 0.982 420 E CA 0.769 57.113 56.400 -0.094 0.000 0.803 420 E CB -0.359 29.306 29.700 -0.059 0.000 0.755 420 E HN 0.713 nan 8.360 nan 0.000 0.453 421 I N 0.679 121.199 120.570 -0.084 0.000 2.118 421 I HA -0.322 3.848 4.170 0.000 0.000 0.241 421 I C 2.241 178.387 176.117 0.047 0.000 1.070 421 I CA 0.881 62.153 61.300 -0.046 0.000 1.327 421 I CB -0.296 37.638 38.000 -0.110 0.000 1.034 421 I HN 0.134 nan 8.210 nan 0.000 0.405 422 L N 0.457 121.696 121.223 0.026 0.000 2.046 422 L HA -0.182 4.158 4.340 0.000 0.000 0.208 422 L C 2.598 179.618 176.870 0.250 0.000 1.077 422 L CA 1.686 56.668 54.840 0.235 0.000 0.747 422 L CB -1.196 40.971 42.059 0.179 0.000 0.896 422 L HN 0.197 nan 8.230 nan 0.000 0.432 423 R N -0.318 120.238 120.500 0.093 0.000 2.081 423 R HA -0.186 4.154 4.340 0.000 0.000 0.235 423 R C 2.391 178.730 176.300 0.065 0.000 1.131 423 R CA 1.482 57.620 56.100 0.063 0.000 0.960 423 R CB -0.096 30.214 30.300 0.017 0.000 0.856 423 R HN 0.238 nan 8.270 nan 0.000 0.436 424 K N -0.395 120.053 120.400 0.080 0.000 2.025 424 K HA -0.199 4.121 4.320 0.000 0.000 0.207 424 K C 1.923 178.602 176.600 0.131 0.000 1.049 424 K CA 1.565 57.899 56.287 0.079 0.000 0.933 424 K CB -0.394 32.143 32.500 0.063 0.000 0.714 424 K HN 0.307 nan 8.250 nan 0.000 0.438 425 W N 2.669 123.976 121.300 0.011 0.000 2.358 425 W HA -0.100 4.560 4.660 0.001 0.000 0.303 425 W C 0.546 177.117 176.519 0.086 0.000 1.208 425 W CA 1.044 58.417 57.345 0.048 0.000 1.274 425 W CB -0.079 29.408 29.460 0.045 0.000 1.138 425 W HN -0.218 nan 8.180 nan 0.000 0.515 426 K N 0.540 120.798 120.400 -0.236 0.000 2.298 426 K HA 0.232 4.552 4.320 0.000 0.000 0.280 426 K C 1.110 177.590 176.600 -0.199 0.000 1.032 426 K CA 0.814 56.850 56.287 -0.419 0.000 0.958 426 K CB 0.469 32.828 32.500 -0.236 0.000 0.978 426 K HN 0.387 nan 8.250 nan 0.000 0.472 427 G N 2.594 111.275 108.800 -0.199 0.000 2.205 427 G HA2 -0.270 3.690 3.960 0.000 0.000 0.269 427 G HA3 -0.270 3.690 3.960 0.000 0.000 0.269 427 G C -0.008 174.855 174.900 -0.061 0.000 0.977 427 G CA 0.874 45.913 45.100 -0.102 0.000 0.652 427 G HN 0.523 nan 8.290 nan 0.000 0.539 428 S N 0.802 116.468 115.700 -0.055 0.000 3.170 428 S HA 0.632 5.102 4.470 0.000 0.000 0.257 428 S C 0.356 174.950 174.600 -0.011 0.000 1.284 428 S CA 0.369 58.562 58.200 -0.013 0.000 0.973 428 S CB 1.263 64.475 63.200 0.020 0.000 1.330 428 S HN 0.586 nan 8.310 nan 0.000 0.493 429 S N 0.000 115.688 115.700 -0.020 0.000 2.498 429 S HA 0.000 4.470 4.470 0.000 0.000 0.327 429 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 429 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517