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 1hbm_1_E DATA FIRST_RESID 2 DATA SEQUENCE AKFEDKVDLY DDRGNLVEEQ VPLEALSPLR NPAIKSIVQG IKRTVAVNLE DATA SEQUENCE GIENALKTAK VGGPACKIMG RELDLDIVGN AESIAAAAKE MIQVTEDDDT DATA SEQUENCE NVELLGGGKR ALVQVPSARF DVAAEYSAAP LVTATAFVQA IINEFDVSMY DATA SEQUENCE DANMVKAAVL GRYPQSVEYM GANIATMLDI PQKLEGPGYA LRNIMVNHVV DATA SEQUENCE AATLKNTLQA AALSTILEQT AMFEMGDAVG AFERMHLLGL AYQGMNADNL DATA SEQUENCE VFDLVKANGK EGTVGSVIAD LVERALEDGV IKVEKELTDY KVYGTDDLAM DATA SEQUENCE WNAYAAAGLM AATMVNQGAA RAAQGVSSTL LYYNDLIEFE TGLPSVDFGK DATA SEQUENCE VEGTAVGFSF FSHSIYGGGG PGIFNGNHIV TRHSKGFAIP CVAAAMALDA DATA SEQUENCE GTQMFSPEAT SGLIKEVFSQ VDEFREPLKY VVEAAAEIKN EI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.524 177.584 -0.101 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 3 K N -0.541 119.729 120.400 -0.216 0.000 2.076 3 K HA 0.208 4.528 4.320 -0.000 0.000 0.204 3 K C -0.351 175.919 176.600 -0.550 0.000 1.051 3 K CA 0.991 56.998 56.287 -0.466 0.000 0.949 3 K CB 0.027 32.105 32.500 -0.703 0.000 0.726 3 K HN 0.414 nan 8.250 nan 0.000 0.443 4 F N 0.302 120.287 119.950 0.059 0.000 2.522 4 F HA 0.253 4.780 4.527 -0.000 0.000 0.324 4 F C 0.792 176.627 175.800 0.059 0.000 1.077 4 F CA -1.023 57.015 58.000 0.064 0.000 0.944 4 F CB 1.881 40.930 39.000 0.082 0.000 1.175 4 F HN -0.119 nan 8.300 nan 0.000 0.468 5 E N -0.076 120.271 120.200 0.245 0.000 2.435 5 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 5 E C -0.670 176.021 176.600 0.150 0.000 1.029 5 E CA 0.224 56.716 56.400 0.154 0.000 0.865 5 E CB -0.067 29.703 29.700 0.118 0.000 0.833 5 E HN 0.607 nan 8.360 nan 0.000 0.510 6 D N 1.325 121.834 120.400 0.182 0.000 2.443 6 D HA 0.097 4.737 4.640 -0.000 0.000 0.239 6 D C -0.198 176.185 176.300 0.138 0.000 1.136 6 D CA 0.650 54.743 54.000 0.154 0.000 0.879 6 D CB 0.699 41.592 40.800 0.155 0.000 1.195 6 D HN -0.151 nan 8.370 nan 0.000 0.443 7 K N 0.517 120.992 120.400 0.125 0.000 2.426 7 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 7 K C -1.118 175.543 176.600 0.102 0.000 0.941 7 K CA -1.077 55.269 56.287 0.099 0.000 0.808 7 K CB 2.301 34.847 32.500 0.078 0.000 1.265 7 K HN 0.312 nan 8.250 nan 0.000 0.432 8 V N -1.915 118.035 119.914 0.060 0.000 3.001 8 V HA 0.553 4.673 4.120 -0.000 0.000 0.314 8 V C -1.109 174.995 176.094 0.017 0.000 1.099 8 V CA -0.999 61.317 62.300 0.026 0.000 0.989 8 V CB 2.070 33.840 31.823 -0.089 0.000 1.040 8 V HN 0.575 nan 8.190 nan 0.000 0.434 9 D N 2.686 123.112 120.400 0.043 0.000 2.198 9 D HA 0.653 5.293 4.640 -0.000 0.000 0.245 9 D C -0.498 175.845 176.300 0.071 0.000 1.079 9 D CA 0.106 54.137 54.000 0.051 0.000 0.854 9 D CB 1.926 42.816 40.800 0.150 0.000 1.148 9 D HN 0.582 nan 8.370 nan 0.000 0.456 10 L N 2.280 123.461 121.223 -0.069 0.000 2.329 10 L HA 0.459 4.799 4.340 -0.000 0.000 0.279 10 L C -0.718 176.027 176.870 -0.207 0.000 1.014 10 L CA -0.887 53.930 54.840 -0.038 0.000 0.814 10 L CB 0.870 42.890 42.059 -0.064 0.000 1.257 10 L HN 0.279 nan 8.230 nan 0.000 0.424 11 Y N -0.164 120.073 120.300 -0.104 0.000 2.630 11 Y HA 0.356 4.906 4.550 -0.000 0.000 0.337 11 Y C 0.058 175.887 175.900 -0.119 0.000 1.051 11 Y CA -1.015 57.010 58.100 -0.126 0.000 1.121 11 Y CB 1.475 39.839 38.460 -0.160 0.000 1.299 11 Y HN 0.633 nan 8.280 nan 0.000 0.498 12 D N -1.284 119.118 120.400 0.004 0.000 2.539 12 D HA 0.105 4.745 4.640 -0.000 0.000 0.276 12 D C 0.118 176.409 176.300 -0.016 0.000 1.206 12 D CA -0.534 53.449 54.000 -0.028 0.000 1.081 12 D CB 0.338 41.101 40.800 -0.061 0.000 1.142 12 D HN 0.563 nan 8.370 nan 0.000 0.595 13 D N -1.731 118.673 120.400 0.007 0.000 2.328 13 D HA -0.025 4.614 4.640 -0.000 0.000 0.226 13 D C 0.685 177.052 176.300 0.112 0.000 1.066 13 D CA 0.001 54.044 54.000 0.072 0.000 0.861 13 D CB 0.012 40.858 40.800 0.076 0.000 0.912 13 D HN 0.126 nan 8.370 nan 0.000 0.521 14 R N -0.392 120.107 120.500 -0.001 0.000 2.472 14 R HA 0.361 4.701 4.340 -0.000 0.000 0.279 14 R C 1.274 177.354 176.300 -0.368 0.000 0.953 14 R CA 0.353 56.450 56.100 -0.005 0.000 1.088 14 R CB 0.310 30.614 30.300 0.006 0.000 1.197 14 R HN 0.287 nan 8.270 nan 0.000 0.536 15 G N 1.510 109.879 108.800 -0.718 0.000 2.141 15 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.231 15 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.231 15 G C -0.234 174.480 174.900 -0.310 0.000 0.984 15 G CA -0.363 44.026 45.100 -1.185 0.000 0.660 15 G HN 0.242 nan 8.290 nan 0.000 0.525 16 N N 0.686 119.313 118.700 -0.121 0.000 2.479 16 N HA 0.378 5.118 4.740 -0.000 0.000 0.285 16 N C 0.276 175.707 175.510 -0.131 0.000 1.075 16 N CA -0.596 52.425 53.050 -0.048 0.000 0.967 16 N CB 1.730 40.165 38.487 -0.086 0.000 1.137 16 N HN 0.203 nan 8.380 nan 0.000 0.472 17 L N 3.357 124.382 121.223 -0.331 0.000 2.534 17 L HA 0.020 4.360 4.340 -0.000 0.000 0.271 17 L C 0.643 177.241 176.870 -0.453 0.000 1.178 17 L CA 0.450 54.791 54.840 -0.832 0.000 0.907 17 L CB 0.634 42.334 42.059 -0.598 0.000 1.164 17 L HN 0.315 nan 8.230 nan 0.000 0.482 18 V N 4.354 124.009 119.914 -0.432 0.000 2.690 18 V HA 0.158 4.278 4.120 -0.000 0.000 0.240 18 V C 0.321 176.293 176.094 -0.204 0.000 1.078 18 V CA 0.461 62.615 62.300 -0.245 0.000 1.102 18 V CB 0.165 31.876 31.823 -0.186 0.000 0.800 18 V HN 0.827 nan 8.190 nan 0.000 0.479 19 E N 0.007 120.075 120.200 -0.220 0.000 2.287 19 E HA 0.304 4.654 4.350 -0.000 0.000 0.274 19 E C -0.771 175.744 176.600 -0.142 0.000 0.896 19 E CA -0.257 56.055 56.400 -0.147 0.000 0.788 19 E CB 1.494 31.134 29.700 -0.101 0.000 1.244 19 E HN 0.351 nan 8.360 nan 0.000 0.408 20 E N 2.552 122.687 120.200 -0.109 0.000 2.318 20 E HA 0.145 4.495 4.350 -0.000 0.000 0.265 20 E C -0.466 176.115 176.600 -0.031 0.000 1.069 20 E CA -0.237 56.120 56.400 -0.071 0.000 0.893 20 E CB 0.597 30.265 29.700 -0.055 0.000 1.076 20 E HN 0.523 nan 8.360 nan 0.000 0.414 21 Q N -0.268 119.530 119.800 -0.003 0.000 2.451 21 Q HA -0.153 4.187 4.340 -0.000 0.000 0.305 21 Q C -1.034 174.974 176.000 0.014 0.000 1.345 21 Q CA 0.452 56.264 55.803 0.016 0.000 0.854 21 Q CB -1.966 26.781 28.738 0.015 0.000 1.162 21 Q HN 0.275 nan 8.270 nan 0.000 0.440 22 V N 1.567 121.486 119.914 0.009 0.000 2.461 22 V HA 0.227 4.347 4.120 -0.000 0.000 0.275 22 V C -1.704 174.410 176.094 0.033 0.000 1.047 22 V CA -1.334 60.972 62.300 0.010 0.000 0.955 22 V CB 1.162 32.980 31.823 -0.007 0.000 0.988 22 V HN 0.115 nan 8.190 nan 0.000 0.471 23 P HA 0.005 nan 4.420 nan 0.000 0.264 23 P C 0.722 178.071 177.300 0.082 0.000 1.193 23 P CA -0.132 63.009 63.100 0.069 0.000 0.763 23 P CB 0.627 32.365 31.700 0.063 0.000 0.810 24 L N 4.718 126.012 121.223 0.118 0.000 2.021 24 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 24 L C 1.752 178.704 176.870 0.137 0.000 1.074 24 L CA 2.060 56.976 54.840 0.128 0.000 0.760 24 L CB -1.142 41.017 42.059 0.168 0.000 0.889 24 L HN 0.388 nan 8.230 nan 0.000 0.433 25 E N -0.724 119.580 120.200 0.174 0.000 2.409 25 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 25 E C 2.040 178.684 176.600 0.073 0.000 1.024 25 E CA 0.637 57.128 56.400 0.152 0.000 0.861 25 E CB -0.256 29.539 29.700 0.158 0.000 0.788 25 E HN 0.663 nan 8.360 nan 0.000 0.521 26 A N 0.578 123.430 122.820 0.054 0.000 2.121 26 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 26 A C 1.860 179.451 177.584 0.011 0.000 1.154 26 A CA 0.717 52.769 52.037 0.024 0.000 0.679 26 A CB -0.184 18.827 19.000 0.018 0.000 0.795 26 A HN 0.187 nan 8.150 nan 0.000 0.458 27 L N -0.467 120.767 121.223 0.019 0.000 2.607 27 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 27 L C 1.229 178.091 176.870 -0.013 0.000 1.123 27 L CA -0.112 54.730 54.840 0.004 0.000 0.890 27 L CB 0.019 42.084 42.059 0.010 0.000 1.103 27 L HN 0.326 nan 8.230 nan 0.000 0.468 28 S N 0.611 116.301 115.700 -0.017 0.000 2.549 28 S HA 0.103 4.573 4.470 -0.000 0.000 0.283 28 S C -1.341 173.129 174.600 -0.216 0.000 1.320 28 S CA -1.092 57.044 58.200 -0.108 0.000 1.058 28 S CB 0.999 64.158 63.200 -0.069 0.000 0.882 28 S HN -0.059 nan 8.310 nan 0.000 0.498 29 P HA -0.094 nan 4.420 nan 0.000 0.217 29 P C 1.079 178.192 177.300 -0.311 0.000 1.148 29 P CA 1.205 64.099 63.100 -0.343 0.000 0.828 29 P CB -0.002 31.430 31.700 -0.446 0.000 0.783 30 L N -1.907 119.080 121.223 -0.394 0.000 2.376 30 L HA -0.051 4.289 4.340 -0.000 0.000 0.219 30 L C 2.189 178.990 176.870 -0.114 0.000 1.133 30 L CA 1.030 55.736 54.840 -0.224 0.000 0.816 30 L CB -0.327 41.618 42.059 -0.189 0.000 0.933 30 L HN -0.038 nan 8.230 nan 0.000 0.449 31 R N -1.644 118.794 120.500 -0.103 0.000 2.383 31 R HA 0.170 4.510 4.340 -0.000 0.000 0.205 31 R C 0.568 176.843 176.300 -0.042 0.000 0.875 31 R CA -0.016 56.054 56.100 -0.051 0.000 1.039 31 R CB -0.258 30.025 30.300 -0.027 0.000 1.267 31 R HN 0.139 nan 8.270 nan 0.000 0.635 32 N N 3.781 122.450 118.700 -0.052 0.000 2.430 32 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 32 N C -1.806 173.689 175.510 -0.025 0.000 1.100 32 N CA -1.358 51.673 53.050 -0.031 0.000 0.961 32 N CB 1.945 40.414 38.487 -0.030 0.000 1.075 32 N HN -0.117 nan 8.380 nan 0.000 0.478 33 P HA -0.028 nan 4.420 nan 0.000 0.222 33 P C 0.803 178.102 177.300 -0.002 0.000 1.153 33 P CA 0.716 63.811 63.100 -0.008 0.000 0.798 33 P CB 0.240 31.939 31.700 -0.002 0.000 0.796 34 A N 0.102 122.931 122.820 0.014 0.000 1.929 34 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 34 A C 2.304 179.899 177.584 0.018 0.000 1.176 34 A CA 0.948 53.004 52.037 0.031 0.000 0.628 34 A CB -1.410 17.640 19.000 0.084 0.000 0.816 34 A HN 0.076 nan 8.150 nan 0.000 0.444 35 I N -0.317 120.255 120.570 0.003 0.000 2.163 35 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 35 I C 2.537 178.640 176.117 -0.023 0.000 1.085 35 I CA 1.977 63.268 61.300 -0.014 0.000 1.347 35 I CB -0.314 37.659 38.000 -0.045 0.000 1.044 35 I HN 0.399 nan 8.210 nan 0.000 0.408 36 K N 0.754 121.136 120.400 -0.030 0.000 2.044 36 K HA -0.259 4.060 4.320 -0.000 0.000 0.210 36 K C 2.350 178.940 176.600 -0.016 0.000 1.049 36 K CA 2.105 58.375 56.287 -0.028 0.000 0.927 36 K CB -0.205 32.279 32.500 -0.027 0.000 0.713 36 K HN 0.139 nan 8.250 nan 0.000 0.443 37 S N 0.144 115.837 115.700 -0.012 0.000 2.382 37 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 37 S C 1.887 176.504 174.600 0.028 0.000 1.027 37 S CA 1.291 59.483 58.200 -0.013 0.000 0.991 37 S CB -0.278 62.898 63.200 -0.040 0.000 0.823 37 S HN 0.374 nan 8.310 nan 0.000 0.469 38 I N 0.820 121.424 120.570 0.057 0.000 2.202 38 I HA -0.119 4.050 4.170 -0.000 0.000 0.242 38 I C 2.312 178.476 176.117 0.079 0.000 1.091 38 I CA 0.899 62.291 61.300 0.154 0.000 1.368 38 I CB -0.362 37.705 38.000 0.112 0.000 1.058 38 I HN 0.182 nan 8.210 nan 0.000 0.410 39 V N 0.380 120.294 119.914 -0.001 0.000 2.261 39 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 39 V C 2.407 178.464 176.094 -0.061 0.000 1.047 39 V CA 1.907 64.176 62.300 -0.051 0.000 1.015 39 V CB -0.763 31.027 31.823 -0.055 0.000 0.642 39 V HN 0.472 nan 8.190 nan 0.000 0.446 40 Q N -0.046 119.727 119.800 -0.045 0.000 2.170 40 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 40 Q C 2.371 178.312 176.000 -0.098 0.000 0.976 40 Q CA 1.547 57.296 55.803 -0.090 0.000 0.858 40 Q CB -0.533 28.168 28.738 -0.061 0.000 0.907 40 Q HN 0.736 nan 8.270 nan 0.000 0.433 41 G N 1.210 110.030 108.800 0.034 0.000 2.421 41 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 41 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 41 G C 1.403 176.427 174.900 0.207 0.000 1.171 41 G CA 0.606 45.818 45.100 0.186 0.000 0.775 41 G HN 0.234 nan 8.290 nan 0.000 0.543 42 I N 0.348 120.935 120.570 0.027 0.000 2.361 42 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 42 I C 2.763 178.819 176.117 -0.102 0.000 1.133 42 I CA 1.048 62.262 61.300 -0.143 0.000 1.413 42 I CB -0.079 37.733 38.000 -0.313 0.000 1.073 42 I HN 0.133 nan 8.210 nan 0.000 0.424 43 K N 0.715 121.013 120.400 -0.171 0.000 2.097 43 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 43 K C 1.966 178.390 176.600 -0.294 0.000 1.049 43 K CA 1.285 57.435 56.287 -0.228 0.000 0.933 43 K CB -0.129 32.188 32.500 -0.304 0.000 0.717 43 K HN 0.423 nan 8.250 nan 0.000 0.442 44 R N 0.147 120.437 120.500 -0.351 0.000 2.362 44 R HA 0.115 4.455 4.340 -0.000 0.000 0.227 44 R C -0.346 175.958 176.300 0.006 0.000 0.905 44 R CA 0.085 56.006 56.100 -0.299 0.000 1.067 44 R CB 0.397 30.428 30.300 -0.448 0.000 1.078 44 R HN -0.187 nan 8.270 nan 0.000 0.516 45 T N 1.441 116.023 114.554 0.047 0.000 2.837 45 T HA 0.480 4.830 4.350 -0.000 0.000 0.285 45 T C -0.762 173.989 174.700 0.083 0.000 0.984 45 T CA -0.392 61.711 62.100 0.005 0.000 1.049 45 T CB 2.159 70.976 68.868 -0.086 0.000 0.947 45 T HN -0.055 nan 8.240 nan 0.000 0.472 46 V N 1.720 121.637 119.914 0.004 0.000 2.841 46 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 46 V C -0.226 175.865 176.094 -0.004 0.000 1.090 46 V CA -1.233 61.116 62.300 0.080 0.000 0.930 46 V CB 1.957 33.821 31.823 0.069 0.000 1.014 46 V HN 1.068 nan 8.190 nan 0.000 0.425 47 A N 3.615 126.485 122.820 0.084 0.000 2.292 47 A HA 0.839 5.159 4.320 -0.000 0.000 0.319 47 A C -0.695 176.852 177.584 -0.060 0.000 1.206 47 A CA -0.490 51.558 52.037 0.017 0.000 0.835 47 A CB 1.172 20.247 19.000 0.125 0.000 1.164 47 A HN 0.741 nan 8.150 nan 0.000 0.505 48 V N 3.151 122.975 119.914 -0.151 0.000 2.417 48 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 48 V C -0.151 175.834 176.094 -0.181 0.000 1.024 48 V CA -0.803 61.342 62.300 -0.258 0.000 0.861 48 V CB 1.613 33.076 31.823 -0.600 0.000 0.985 48 V HN 0.881 nan 8.190 nan 0.000 0.436 49 N N 4.439 123.061 118.700 -0.131 0.000 2.801 49 N HA 0.337 5.077 4.740 -0.000 0.000 0.235 49 N C 0.746 176.214 175.510 -0.071 0.000 1.069 49 N CA -0.199 52.806 53.050 -0.076 0.000 0.946 49 N CB 0.735 39.199 38.487 -0.038 0.000 1.212 49 N HN 0.660 nan 8.380 nan 0.000 0.509 50 L N 1.137 122.319 121.223 -0.067 0.000 2.093 50 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 50 L C 2.147 179.019 176.870 0.004 0.000 1.085 50 L CA 0.994 55.821 54.840 -0.023 0.000 0.755 50 L CB -0.155 41.912 42.059 0.013 0.000 0.904 50 L HN 0.587 nan 8.230 nan 0.000 0.435 51 E N 0.520 120.720 120.200 0.001 0.000 2.077 51 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 51 E C 2.167 178.767 176.600 0.001 0.000 0.989 51 E CA 1.309 57.712 56.400 0.005 0.000 0.800 51 E CB -0.143 29.560 29.700 0.005 0.000 0.746 51 E HN 0.455 nan 8.360 nan 0.000 0.452 52 G N 1.202 110.000 108.800 -0.004 0.000 2.418 52 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 52 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 52 G C 1.600 176.500 174.900 -0.000 0.000 1.158 52 G CA 0.887 45.986 45.100 -0.002 0.000 0.771 52 G HN 0.251 nan 8.290 nan 0.000 0.545 53 I N 0.455 121.024 120.570 -0.002 0.000 2.163 53 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 53 I C 2.657 178.779 176.117 0.007 0.000 1.085 53 I CA 1.631 62.934 61.300 0.007 0.000 1.347 53 I CB -0.253 37.755 38.000 0.013 0.000 1.044 53 I HN 0.291 nan 8.210 nan 0.000 0.408 54 E N 1.124 121.328 120.200 0.006 0.000 2.085 54 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 54 E C 1.921 178.511 176.600 -0.015 0.000 0.994 54 E CA 1.530 57.925 56.400 -0.009 0.000 0.801 54 E CB 0.049 29.746 29.700 -0.005 0.000 0.743 54 E HN 0.428 nan 8.360 nan 0.000 0.453 55 N N 0.244 118.940 118.700 -0.007 0.000 2.216 55 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 55 N C 1.597 177.105 175.510 -0.004 0.000 1.017 55 N CA 1.183 54.229 53.050 -0.007 0.000 0.861 55 N CB -0.394 38.093 38.487 -0.002 0.000 0.986 55 N HN 0.245 nan 8.380 nan 0.000 0.428 56 A N 1.117 123.937 122.820 0.000 0.000 1.902 56 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 56 A C 2.364 179.948 177.584 0.001 0.000 1.181 56 A CA 0.946 52.985 52.037 0.005 0.000 0.623 56 A CB -0.709 18.297 19.000 0.010 0.000 0.818 56 A HN 0.209 nan 8.150 nan 0.000 0.443 57 L N -1.052 120.168 121.223 -0.005 0.000 2.056 57 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 57 L C 2.566 179.424 176.870 -0.020 0.000 1.078 57 L CA 1.671 56.503 54.840 -0.012 0.000 0.749 57 L CB -0.341 41.704 42.059 -0.024 0.000 0.901 57 L HN 0.306 nan 8.230 nan 0.000 0.433 58 K N -0.655 119.730 120.400 -0.026 0.000 2.209 58 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 58 K C 1.871 178.461 176.600 -0.016 0.000 1.048 58 K CA 1.803 58.073 56.287 -0.028 0.000 0.940 58 K CB -0.066 32.416 32.500 -0.030 0.000 0.729 58 K HN 0.457 nan 8.250 nan 0.000 0.451 59 T N -3.473 111.075 114.554 -0.009 0.000 3.022 59 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 59 T C 0.939 175.638 174.700 -0.000 0.000 1.060 59 T CA 0.247 62.345 62.100 -0.004 0.000 1.013 59 T CB 0.547 69.415 68.868 -0.001 0.000 0.982 59 T HN 0.128 nan 8.240 nan 0.000 0.508 60 A N 0.967 123.787 122.820 0.001 0.000 2.887 60 A HA -0.186 4.134 4.320 -0.000 0.000 0.257 60 A C 0.367 177.957 177.584 0.009 0.000 1.372 60 A CA 1.044 53.084 52.037 0.006 0.000 0.879 60 A CB -2.576 16.427 19.000 0.005 0.000 1.082 60 A HN 0.633 nan 8.150 nan 0.000 0.703 61 K N 0.420 120.826 120.400 0.009 0.000 2.206 61 K HA 0.463 4.783 4.320 -0.000 0.000 0.268 61 K C -0.011 176.599 176.600 0.017 0.000 1.111 61 K CA 0.376 56.671 56.287 0.013 0.000 0.955 61 K CB 0.877 33.384 32.500 0.011 0.000 1.406 61 K HN 0.847 nan 8.250 nan 0.000 0.427 62 V N -2.000 117.927 119.914 0.021 0.000 3.040 62 V HA 0.863 4.983 4.120 -0.000 0.000 0.312 62 V C 0.644 176.757 176.094 0.031 0.000 1.115 62 V CA -0.390 61.926 62.300 0.027 0.000 0.998 62 V CB 1.554 33.394 31.823 0.029 0.000 1.042 62 V HN 0.751 nan 8.190 nan 0.000 0.433 63 G N -0.041 108.783 108.800 0.040 0.000 2.157 63 G HA2 0.423 4.383 3.960 -0.000 0.000 0.239 63 G HA3 0.423 4.383 3.960 -0.000 0.000 0.239 63 G C 1.198 176.123 174.900 0.041 0.000 0.982 63 G CA 0.245 45.372 45.100 0.044 0.000 0.650 63 G HN 3.057 nan 8.290 nan 0.000 0.527 64 G N -1.507 107.316 108.800 0.038 0.000 2.353 64 G HA2 0.447 4.407 3.960 -0.000 0.000 0.424 64 G HA3 0.447 4.407 3.960 -0.000 0.000 0.424 64 G C -2.988 171.929 174.900 0.028 0.000 1.320 64 G CA -0.078 45.042 45.100 0.034 0.000 0.995 64 G HN 0.632 nan 8.290 nan 0.000 0.580 65 P HA 0.408 nan 4.420 nan 0.000 0.263 65 P C 0.790 178.102 177.300 0.019 0.000 1.195 65 P CA 1.912 65.026 63.100 0.023 0.000 0.762 65 P CB 1.045 32.758 31.700 0.023 0.000 0.799 66 A N 1.775 124.606 122.820 0.018 0.000 2.945 66 A HA -0.239 4.081 4.320 -0.000 0.000 0.263 66 A C 0.643 178.235 177.584 0.014 0.000 1.293 66 A CA 0.825 52.871 52.037 0.015 0.000 0.944 66 A CB -2.423 16.585 19.000 0.014 0.000 1.093 66 A HN 0.558 nan 8.150 nan 0.000 0.786 67 C N 0.113 119.423 119.300 0.016 0.000 2.527 67 C HA 0.667 5.127 4.460 -0.000 0.000 0.396 67 C C 0.592 175.591 174.990 0.015 0.000 1.289 67 C CA 0.218 59.245 59.018 0.016 0.000 2.047 67 C CB 0.758 28.509 27.740 0.019 0.000 2.568 67 C HN 0.675 nan 8.230 nan 0.000 0.573 68 K N 2.740 123.148 120.400 0.013 0.000 2.542 68 K HA 0.599 4.919 4.320 -0.000 0.000 0.259 68 K C -1.721 174.885 176.600 0.011 0.000 0.932 68 K CA -0.503 55.791 56.287 0.011 0.000 0.820 68 K CB 1.128 33.634 32.500 0.009 0.000 1.345 68 K HN 0.707 nan 8.250 nan 0.000 0.432 69 I N 5.058 125.634 120.570 0.011 0.000 2.371 69 I HA 0.266 4.436 4.170 -0.000 0.000 0.282 69 I C 0.111 176.232 176.117 0.008 0.000 1.031 69 I CA -0.716 60.590 61.300 0.010 0.000 1.180 69 I CB 1.310 39.318 38.000 0.013 0.000 1.336 69 I HN 0.501 nan 8.210 nan 0.000 0.467 70 M N 4.740 124.344 119.600 0.006 0.000 2.248 70 M HA 0.178 4.658 4.480 -0.000 0.000 0.345 70 M C 1.357 177.659 176.300 0.004 0.000 1.243 70 M CA 0.909 56.212 55.300 0.004 0.000 1.090 70 M CB 0.326 32.927 32.600 0.003 0.000 1.683 70 M HN 0.961 nan 8.290 nan 0.000 0.450 71 G N 1.843 110.644 108.800 0.003 0.000 2.175 71 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.244 71 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.244 71 G C 0.832 175.735 174.900 0.005 0.000 0.982 71 G CA -0.302 44.799 45.100 0.002 0.000 0.641 71 G HN 0.636 nan 8.290 nan 0.000 0.527 72 R N 0.592 121.096 120.500 0.007 0.000 2.393 72 R HA 0.229 4.568 4.340 -0.000 0.000 0.244 72 R C 0.397 176.702 176.300 0.007 0.000 0.920 72 R CA 0.065 56.172 56.100 0.011 0.000 1.076 72 R CB 0.186 30.495 30.300 0.015 0.000 1.119 72 R HN 0.558 nan 8.270 nan 0.000 0.524 73 E N 0.968 121.168 120.200 0.001 0.000 2.442 73 E HA 0.097 4.447 4.350 -0.000 0.000 0.262 73 E C -0.414 176.180 176.600 -0.011 0.000 1.004 73 E CA 0.605 57.001 56.400 -0.006 0.000 0.928 73 E CB 0.523 30.218 29.700 -0.008 0.000 0.937 73 E HN 0.015 nan 8.360 nan 0.000 0.446 74 L N 2.510 123.720 121.223 -0.022 0.000 2.409 74 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 74 L C -0.794 176.034 176.870 -0.070 0.000 0.980 74 L CA -0.899 53.917 54.840 -0.040 0.000 0.826 74 L CB 1.883 43.919 42.059 -0.038 0.000 1.268 74 L HN 0.423 nan 8.230 nan 0.000 0.407 75 D N 4.750 125.099 120.400 -0.084 0.000 2.467 75 D HA 0.454 5.094 4.640 -0.000 0.000 0.220 75 D C -0.964 175.219 176.300 -0.195 0.000 1.103 75 D CA 0.008 53.944 54.000 -0.107 0.000 0.886 75 D CB 0.553 41.311 40.800 -0.071 0.000 1.025 75 D HN 0.277 nan 8.370 nan 0.000 0.514 76 L N 2.357 123.412 121.223 -0.280 0.000 2.346 76 L HA 0.336 4.676 4.340 -0.000 0.000 0.276 76 L C 0.296 176.908 176.870 -0.431 0.000 1.006 76 L CA -1.022 53.468 54.840 -0.583 0.000 0.817 76 L CB 1.964 43.529 42.059 -0.823 0.000 1.272 76 L HN 0.120 nan 8.230 nan 0.000 0.421 77 D N 2.529 122.686 120.400 -0.404 0.000 2.688 77 D HA 0.190 4.830 4.640 -0.000 0.000 0.228 77 D C 0.972 177.369 176.300 0.161 0.000 1.116 77 D CA 0.198 54.171 54.000 -0.044 0.000 1.023 77 D CB 0.213 41.060 40.800 0.079 0.000 1.100 77 D HN 0.406 nan 8.370 nan 0.000 0.487 78 I N 0.233 120.863 120.570 0.100 0.000 2.193 78 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 78 I C 2.286 178.508 176.117 0.176 0.000 1.084 78 I CA 0.469 61.912 61.300 0.238 0.000 1.365 78 I CB 0.040 38.131 38.000 0.152 0.000 1.064 78 I HN 0.133 nan 8.210 nan 0.000 0.410 79 V N 1.091 121.066 119.914 0.102 0.000 2.332 79 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 79 V C 2.566 178.709 176.094 0.082 0.000 1.055 79 V CA 2.219 64.567 62.300 0.079 0.000 1.038 79 V CB -1.491 30.360 31.823 0.048 0.000 0.651 79 V HN 0.608 nan 8.190 nan 0.000 0.450 80 G N -0.016 108.835 108.800 0.086 0.000 2.462 80 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 80 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 80 G C 1.103 176.057 174.900 0.090 0.000 1.121 80 G CA 0.793 45.941 45.100 0.080 0.000 0.758 80 G HN 0.564 nan 8.290 nan 0.000 0.559 81 N N 0.445 119.222 118.700 0.127 0.000 2.328 81 N HA 0.271 5.010 4.740 -0.000 0.000 0.247 81 N C 1.832 177.382 175.510 0.066 0.000 1.165 81 N CA 0.445 53.546 53.050 0.085 0.000 0.873 81 N CB 0.908 39.443 38.487 0.080 0.000 1.125 81 N HN 0.257 nan 8.380 nan 0.000 0.513 82 A N 0.979 123.848 122.820 0.081 0.000 1.933 82 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 82 A C 2.152 179.774 177.584 0.063 0.000 1.175 82 A CA 1.393 53.484 52.037 0.090 0.000 0.628 82 A CB -0.237 18.816 19.000 0.088 0.000 0.814 82 A HN 0.311 nan 8.150 nan 0.000 0.444 83 E N -0.098 120.123 120.200 0.036 0.000 2.085 83 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 83 E C 2.188 178.782 176.600 -0.009 0.000 0.994 83 E CA 1.659 58.069 56.400 0.016 0.000 0.801 83 E CB -0.277 29.427 29.700 0.007 0.000 0.743 83 E HN 0.531 nan 8.360 nan 0.000 0.453 84 S N -0.723 114.962 115.700 -0.025 0.000 2.371 84 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 84 S C 1.967 176.518 174.600 -0.082 0.000 1.029 84 S CA 1.129 59.293 58.200 -0.061 0.000 0.978 84 S CB -0.350 62.801 63.200 -0.082 0.000 0.833 84 S HN 0.371 nan 8.310 nan 0.000 0.466 85 I N 1.790 122.321 120.570 -0.064 0.000 2.163 85 I HA -0.174 3.995 4.170 -0.000 0.000 0.243 85 I C 2.856 178.889 176.117 -0.140 0.000 1.085 85 I CA 1.293 62.547 61.300 -0.077 0.000 1.347 85 I CB -0.526 37.496 38.000 0.037 0.000 1.044 85 I HN 0.403 nan 8.210 nan 0.000 0.408 86 A N 0.548 123.344 122.820 -0.040 0.000 1.930 86 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 86 A C 2.525 180.027 177.584 -0.137 0.000 1.175 86 A CA 1.705 53.701 52.037 -0.069 0.000 0.627 86 A CB -0.779 18.286 19.000 0.108 0.000 0.815 86 A HN 0.435 nan 8.150 nan 0.000 0.443 87 A N -0.004 122.761 122.820 -0.092 0.000 1.902 87 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 87 A C 2.516 180.024 177.584 -0.127 0.000 1.181 87 A CA 2.058 54.041 52.037 -0.090 0.000 0.623 87 A CB -1.057 17.905 19.000 -0.064 0.000 0.818 87 A HN 1.046 nan 8.150 nan 0.000 0.443 88 A N -0.049 122.680 122.820 -0.151 0.000 1.908 88 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 88 A C 2.523 179.976 177.584 -0.218 0.000 1.181 88 A CA 2.295 54.234 52.037 -0.164 0.000 0.627 88 A CB -1.089 17.814 19.000 -0.162 0.000 0.818 88 A HN 1.098 nan 8.150 nan 0.000 0.445 89 A N -0.217 122.386 122.820 -0.361 0.000 1.883 89 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 89 A C 2.143 179.556 177.584 -0.285 0.000 1.186 89 A CA 2.137 53.879 52.037 -0.491 0.000 0.624 89 A CB -0.517 17.751 19.000 -1.219 0.000 0.822 89 A HN 0.576 nan 8.150 nan 0.000 0.444 90 K N -0.015 120.261 120.400 -0.207 0.000 2.103 90 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 90 K C 1.833 178.383 176.600 -0.082 0.000 1.048 90 K CA 1.705 57.931 56.287 -0.101 0.000 0.930 90 K CB -0.214 32.248 32.500 -0.065 0.000 0.716 90 K HN 0.662 nan 8.250 nan 0.000 0.444 91 E N 0.126 120.270 120.200 -0.094 0.000 2.118 91 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 91 E C 2.034 178.594 176.600 -0.067 0.000 0.992 91 E CA 1.534 57.890 56.400 -0.072 0.000 0.804 91 E CB -0.127 29.529 29.700 -0.074 0.000 0.741 91 E HN 0.455 nan 8.360 nan 0.000 0.458 92 M N 0.086 119.636 119.600 -0.083 0.000 2.236 92 M HA -0.023 4.457 4.480 -0.000 0.000 0.266 92 M C 2.279 178.549 176.300 -0.051 0.000 1.070 92 M CA 1.003 56.262 55.300 -0.068 0.000 1.137 92 M CB -0.047 32.504 32.600 -0.082 0.000 1.378 92 M HN 0.068 nan 8.290 nan 0.000 0.426 93 I N 0.380 120.920 120.570 -0.049 0.000 2.353 93 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 93 I C 1.512 177.622 176.117 -0.012 0.000 1.119 93 I CA 0.551 61.840 61.300 -0.018 0.000 1.417 93 I CB -0.400 37.603 38.000 0.006 0.000 1.078 93 I HN 0.387 nan 8.210 nan 0.000 0.421 94 Q N 0.848 120.637 119.800 -0.018 0.000 2.394 94 Q HA 0.104 4.444 4.340 -0.000 0.000 0.248 94 Q C 0.671 176.661 176.000 -0.016 0.000 0.992 94 Q CA -0.173 55.623 55.803 -0.010 0.000 0.888 94 Q CB 1.537 30.267 28.738 -0.014 0.000 1.257 94 Q HN 0.023 nan 8.270 nan 0.000 0.462 95 V N 1.270 121.178 119.914 -0.010 0.000 2.374 95 V HA 0.007 4.126 4.120 -0.000 0.000 0.241 95 V C 1.073 177.159 176.094 -0.014 0.000 1.034 95 V CA 1.689 63.980 62.300 -0.014 0.000 1.037 95 V CB 0.180 31.996 31.823 -0.011 0.000 0.682 95 V HN 1.059 nan 8.190 nan 0.000 0.463 96 T N -3.407 111.141 114.554 -0.009 0.000 2.901 96 T HA 0.396 4.746 4.350 -0.000 0.000 0.293 96 T C 0.487 175.181 174.700 -0.011 0.000 1.084 96 T CA -0.565 61.529 62.100 -0.011 0.000 1.008 96 T CB 2.324 71.187 68.868 -0.008 0.000 1.170 96 T HN 0.193 nan 8.240 nan 0.000 0.509 97 E N -0.006 120.186 120.200 -0.014 0.000 2.209 97 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 97 E C 0.645 177.237 176.600 -0.012 0.000 0.993 97 E CA 0.910 57.302 56.400 -0.015 0.000 0.819 97 E CB 0.093 29.783 29.700 -0.016 0.000 0.745 97 E HN 0.590 nan 8.360 nan 0.000 0.477 98 D N 1.163 121.557 120.400 -0.010 0.000 2.525 98 D HA -0.016 4.623 4.640 -0.000 0.000 0.229 98 D C -0.384 175.912 176.300 -0.006 0.000 1.202 98 D CA -0.044 53.950 54.000 -0.009 0.000 0.828 98 D CB 0.147 40.942 40.800 -0.009 0.000 1.008 98 D HN 0.177 nan 8.370 nan 0.000 0.493 99 D N -0.656 119.742 120.400 -0.004 0.000 2.507 99 D HA -0.020 4.620 4.640 -0.000 0.000 0.280 99 D C 0.789 177.090 176.300 0.002 0.000 1.219 99 D CA -0.389 53.613 54.000 0.002 0.000 1.085 99 D CB 0.243 41.048 40.800 0.009 0.000 1.134 99 D HN -0.158 nan 8.370 nan 0.000 0.583 100 D N -1.897 118.508 120.400 0.009 0.000 2.370 100 D HA 0.034 4.674 4.640 -0.000 0.000 0.230 100 D C -0.243 176.062 176.300 0.008 0.000 1.143 100 D CA -0.370 53.631 54.000 0.002 0.000 0.834 100 D CB -1.108 39.692 40.800 0.001 0.000 0.944 100 D HN 0.171 nan 8.370 nan 0.000 0.504 101 T N 1.574 116.136 114.554 0.015 0.000 2.902 101 T HA 0.123 4.473 4.350 -0.000 0.000 0.301 101 T C 0.066 174.766 174.700 0.001 0.000 1.012 101 T CA -0.042 62.069 62.100 0.018 0.000 1.151 101 T CB 0.346 69.223 68.868 0.015 0.000 0.946 101 T HN 0.156 nan 8.240 nan 0.000 0.542 102 N N 2.041 120.741 118.700 -0.001 0.000 2.295 102 N HA 0.509 5.249 4.740 -0.000 0.000 0.293 102 N C -1.424 174.087 175.510 0.002 0.000 1.040 102 N CA -0.476 52.565 53.050 -0.015 0.000 0.840 102 N CB 2.380 40.840 38.487 -0.045 0.000 1.468 102 N HN 0.270 nan 8.380 nan 0.000 0.478 103 V N 1.351 121.271 119.914 0.009 0.000 2.524 103 V HA 0.359 4.479 4.120 -0.000 0.000 0.297 103 V C -0.404 175.707 176.094 0.027 0.000 1.035 103 V CA -0.648 61.677 62.300 0.041 0.000 0.867 103 V CB 2.041 33.905 31.823 0.068 0.000 1.004 103 V HN 0.651 nan 8.190 nan 0.000 0.426 104 E N 4.950 125.162 120.200 0.020 0.000 2.241 104 E HA 0.565 4.915 4.350 -0.000 0.000 0.263 104 E C -1.314 175.294 176.600 0.014 0.000 0.882 104 E CA -0.702 55.701 56.400 0.005 0.000 0.769 104 E CB 1.698 31.384 29.700 -0.023 0.000 1.185 104 E HN 0.628 nan 8.360 nan 0.000 0.415 105 L N 4.856 126.093 121.223 0.023 0.000 2.397 105 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 105 L C -0.172 176.703 176.870 0.008 0.000 1.148 105 L CA -0.153 54.702 54.840 0.025 0.000 0.825 105 L CB 0.365 42.444 42.059 0.034 0.000 1.117 105 L HN 0.487 nan 8.230 nan 0.000 0.456 106 L N 1.246 122.472 121.223 0.005 0.000 2.350 106 L HA 0.554 4.894 4.340 -0.000 0.000 0.260 106 L C 0.771 177.644 176.870 0.006 0.000 1.015 106 L CA -0.689 54.152 54.840 0.001 0.000 0.821 106 L CB 1.863 43.919 42.059 -0.005 0.000 1.370 106 L HN 0.788 nan 8.230 nan 0.000 0.416 107 G N 0.656 109.460 108.800 0.007 0.000 2.249 107 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.273 107 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.273 107 G C 0.847 175.754 174.900 0.011 0.000 1.036 107 G CA 0.643 45.748 45.100 0.009 0.000 0.824 107 G HN 1.562 nan 8.290 nan 0.000 0.504 108 G N -1.574 107.233 108.800 0.012 0.000 2.198 108 G HA2 0.289 4.249 3.960 -0.000 0.000 0.260 108 G HA3 0.289 4.249 3.960 -0.000 0.000 0.260 108 G C 1.815 176.727 174.900 0.022 0.000 1.025 108 G CA 0.852 45.961 45.100 0.015 0.000 0.769 108 G HN 2.674 nan 8.290 nan 0.000 0.507 109 G N -1.077 107.737 108.800 0.023 0.000 2.213 109 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.236 109 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.236 109 G C 1.156 176.075 174.900 0.031 0.000 0.991 109 G CA 1.118 46.238 45.100 0.034 0.000 0.629 109 G HN 0.905 nan 8.290 nan 0.000 0.517 110 K N -0.478 119.934 120.400 0.019 0.000 2.147 110 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 110 K C 1.371 177.970 176.600 -0.002 0.000 1.049 110 K CA 0.912 57.206 56.287 0.012 0.000 0.936 110 K CB 0.007 32.513 32.500 0.009 0.000 0.722 110 K HN 0.297 nan 8.250 nan 0.000 0.446 111 R N -1.094 119.402 120.500 -0.006 0.000 2.888 111 R HA 0.547 4.887 4.340 -0.000 0.000 0.266 111 R C -1.636 174.646 176.300 -0.030 0.000 1.020 111 R CA -0.578 55.505 56.100 -0.028 0.000 0.963 111 R CB 2.106 32.395 30.300 -0.019 0.000 1.197 111 R HN 0.059 nan 8.270 nan 0.000 0.481 112 A N 1.605 124.385 122.820 -0.066 0.000 2.422 112 A HA 0.569 4.889 4.320 -0.000 0.000 0.302 112 A C -1.531 176.012 177.584 -0.068 0.000 1.041 112 A CA -0.709 51.299 52.037 -0.047 0.000 0.708 112 A CB 1.185 20.166 19.000 -0.033 0.000 1.257 112 A HN 0.676 nan 8.150 nan 0.000 0.414 113 L N 3.215 124.406 121.223 -0.052 0.000 2.276 113 L HA 0.750 5.090 4.340 -0.000 0.000 0.286 113 L C -1.336 175.503 176.870 -0.052 0.000 1.061 113 L CA -0.404 54.382 54.840 -0.091 0.000 0.807 113 L CB 1.001 42.992 42.059 -0.114 0.000 1.177 113 L HN 0.436 nan 8.230 nan 0.000 0.429 114 V N 4.945 124.823 119.914 -0.060 0.000 2.588 114 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 114 V C -0.662 175.422 176.094 -0.017 0.000 1.042 114 V CA -0.534 61.772 62.300 0.010 0.000 0.877 114 V CB 1.817 33.691 31.823 0.086 0.000 0.996 114 V HN 0.778 nan 8.190 nan 0.000 0.425 115 Q N 3.222 123.022 119.800 0.001 0.000 2.339 115 Q HA 0.527 4.867 4.340 -0.000 0.000 0.268 115 Q C -0.950 175.093 176.000 0.072 0.000 1.027 115 Q CA -0.624 55.184 55.803 0.010 0.000 0.759 115 Q CB 2.571 31.285 28.738 -0.040 0.000 1.244 115 Q HN 0.589 nan 8.270 nan 0.000 0.464 116 V N 4.476 124.479 119.914 0.148 0.000 2.715 116 V HA 0.151 4.271 4.120 -0.000 0.000 0.299 116 V C -1.779 174.480 176.094 0.275 0.000 1.054 116 V CA -1.232 61.204 62.300 0.227 0.000 1.077 116 V CB 0.359 32.396 31.823 0.356 0.000 0.972 116 V HN 0.633 nan 8.190 nan 0.000 0.484 117 P HA 0.120 nan 4.420 nan 0.000 0.271 117 P C 0.599 178.061 177.300 0.270 0.000 1.216 117 P CA 0.065 63.261 63.100 0.161 0.000 0.776 117 P CB 0.832 32.579 31.700 0.078 0.000 0.881 118 S N 2.739 118.570 115.700 0.218 0.000 2.402 118 S HA -0.197 4.272 4.470 -0.000 0.000 0.233 118 S C 2.034 176.768 174.600 0.223 0.000 1.030 118 S CA 1.723 60.077 58.200 0.255 0.000 1.003 118 S CB -0.789 62.483 63.200 0.121 0.000 0.813 118 S HN 0.667 nan 8.310 nan 0.000 0.477 119 A N 1.911 124.801 122.820 0.117 0.000 1.940 119 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 119 A C 2.139 179.730 177.584 0.012 0.000 1.176 119 A CA 1.390 53.462 52.037 0.058 0.000 0.631 119 A CB -0.476 18.540 19.000 0.027 0.000 0.814 119 A HN 0.457 nan 8.150 nan 0.000 0.446 120 R N -1.753 118.716 120.500 -0.051 0.000 2.120 120 R HA -0.093 4.246 4.340 -0.000 0.000 0.234 120 R C 1.566 177.635 176.300 -0.386 0.000 1.123 120 R CA 1.576 57.521 56.100 -0.258 0.000 0.975 120 R CB -0.396 29.659 30.300 -0.408 0.000 0.866 120 R HN 0.616 nan 8.270 nan 0.000 0.446 121 F N 0.580 120.548 119.950 0.030 0.000 2.512 121 F HA -0.022 4.505 4.527 -0.000 0.000 0.296 121 F C 1.730 177.549 175.800 0.032 0.000 1.110 121 F CA 0.580 58.603 58.000 0.039 0.000 1.446 121 F CB 0.008 39.040 39.000 0.053 0.000 1.092 121 F HN -0.109 nan 8.300 nan 0.000 0.554 122 D N -0.469 120.017 120.400 0.143 0.000 2.264 122 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 122 D C 1.676 178.003 176.300 0.046 0.000 0.966 122 D CA 0.917 54.971 54.000 0.090 0.000 0.864 122 D CB 0.107 40.947 40.800 0.067 0.000 0.933 122 D HN 0.169 nan 8.370 nan 0.000 0.499 123 V N -0.248 119.673 119.914 0.012 0.000 2.988 123 V HA 0.511 4.630 4.120 -0.000 0.000 0.356 123 V C -0.367 175.713 176.094 -0.022 0.000 1.380 123 V CA -0.187 62.109 62.300 -0.005 0.000 1.184 123 V CB -0.006 31.806 31.823 -0.018 0.000 1.204 123 V HN 0.052 nan 8.190 nan 0.000 0.530 124 A N -0.276 122.538 122.820 -0.009 0.000 2.340 124 A HA 0.859 5.179 4.320 -0.000 0.000 0.331 124 A C 1.129 178.734 177.584 0.035 0.000 1.140 124 A CA 0.191 52.218 52.037 -0.016 0.000 0.801 124 A CB 1.841 20.802 19.000 -0.066 0.000 1.234 124 A HN 0.697 nan 8.150 nan 0.000 0.469 125 A N 1.010 123.842 122.820 0.020 0.000 1.929 125 A HA 0.250 4.570 4.320 -0.000 0.000 0.216 125 A C 1.049 178.671 177.584 0.063 0.000 1.176 125 A CA 2.098 54.155 52.037 0.033 0.000 0.628 125 A CB -0.326 18.680 19.000 0.009 0.000 0.816 125 A HN 0.966 nan 8.150 nan 0.000 0.444 126 E N -3.053 117.182 120.200 0.059 0.000 3.877 126 E HA 0.442 4.792 4.350 -0.000 0.000 0.125 126 E C 0.270 177.002 176.600 0.220 0.000 1.063 126 E CA 0.032 56.486 56.400 0.090 0.000 0.802 126 E CB -0.151 29.491 29.700 -0.098 0.000 1.933 126 E HN 0.381 nan 8.360 nan 0.000 0.413 127 Y N -1.886 118.530 120.300 0.194 0.000 2.563 127 Y HA 0.587 5.137 4.550 -0.000 0.000 0.250 127 Y C 1.161 177.238 175.900 0.294 0.000 1.126 127 Y CA -0.305 57.975 58.100 0.299 0.000 1.231 127 Y CB 0.356 38.904 38.460 0.147 0.000 1.288 127 Y HN 0.183 nan 8.280 nan 0.000 0.537 128 S N 0.929 116.579 115.700 -0.082 0.000 2.515 128 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 128 S C 2.178 176.826 174.600 0.079 0.000 0.987 128 S CA 0.895 59.096 58.200 0.001 0.000 0.936 128 S CB -0.222 62.914 63.200 -0.107 0.000 0.766 128 S HN 0.678 nan 8.310 nan 0.000 0.528 129 A N 1.756 124.609 122.820 0.055 0.000 1.978 129 A HA 0.027 4.347 4.320 -0.000 0.000 0.220 129 A C 2.303 179.937 177.584 0.083 0.000 1.170 129 A CA 1.579 53.587 52.037 -0.048 0.000 0.636 129 A CB -0.949 17.839 19.000 -0.353 0.000 0.810 129 A HN 0.517 nan 8.150 nan 0.000 0.448 130 A N 0.644 123.673 122.820 0.348 0.000 1.841 130 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 130 A C 0.463 178.152 177.584 0.174 0.000 1.199 130 A CA 1.910 54.161 52.037 0.357 0.000 0.621 130 A CB -1.656 17.596 19.000 0.419 0.000 0.835 130 A HN 0.503 nan 8.150 nan 0.000 0.445 131 P HA -0.077 nan 4.420 nan 0.000 0.217 131 P C 1.548 178.790 177.300 -0.097 0.000 1.151 131 P CA 0.946 64.044 63.100 -0.003 0.000 0.828 131 P CB -0.144 31.546 31.700 -0.017 0.000 0.788 132 L N -0.991 120.192 121.223 -0.066 0.000 2.095 132 L HA -0.063 4.277 4.340 -0.000 0.000 0.204 132 L C 2.690 179.538 176.870 -0.037 0.000 1.080 132 L CA 0.910 55.694 54.840 -0.093 0.000 0.759 132 L CB -0.887 41.139 42.059 -0.055 0.000 0.914 132 L HN -0.195 nan 8.230 nan 0.000 0.439 133 V N -0.507 119.401 119.914 -0.010 0.000 2.307 133 V HA -0.258 3.861 4.120 -0.000 0.000 0.245 133 V C 2.560 178.680 176.094 0.043 0.000 1.045 133 V CA 2.306 64.608 62.300 0.003 0.000 1.024 133 V CB -0.749 31.067 31.823 -0.011 0.000 0.651 133 V HN 0.458 nan 8.190 nan 0.000 0.449 134 T N 0.575 115.176 114.554 0.077 0.000 2.684 134 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 134 T C 2.073 176.885 174.700 0.188 0.000 1.036 134 T CA 1.730 63.925 62.100 0.160 0.000 1.148 134 T CB -0.466 68.480 68.868 0.130 0.000 0.863 134 T HN 0.567 nan 8.240 nan 0.000 0.436 135 A N 0.764 123.617 122.820 0.054 0.000 1.902 135 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 135 A C 2.536 180.166 177.584 0.077 0.000 1.181 135 A CA 2.248 54.305 52.037 0.034 0.000 0.623 135 A CB -1.260 17.683 19.000 -0.096 0.000 0.818 135 A HN 0.467 nan 8.150 nan 0.000 0.443 136 T N -0.801 113.777 114.554 0.040 0.000 2.904 136 T HA 0.094 4.444 4.350 -0.000 0.000 0.267 136 T C 1.974 176.694 174.700 0.033 0.000 1.059 136 T CA 1.625 63.745 62.100 0.033 0.000 1.137 136 T CB -0.430 68.445 68.868 0.012 0.000 0.879 136 T HN 0.522 nan 8.240 nan 0.000 0.467 137 A N 0.121 122.959 122.820 0.030 0.000 1.902 137 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 137 A C 1.938 179.455 177.584 -0.113 0.000 1.181 137 A CA 1.402 53.406 52.037 -0.055 0.000 0.623 137 A CB -0.972 17.978 19.000 -0.083 0.000 0.818 137 A HN 0.589 nan 8.150 nan 0.000 0.443 138 F N -0.727 119.217 119.950 -0.010 0.000 2.259 138 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 138 F C 2.386 178.193 175.800 0.010 0.000 1.088 138 F CA 1.150 59.151 58.000 0.001 0.000 1.358 138 F CB -0.257 38.745 39.000 0.002 0.000 1.040 138 F HN 0.022 nan 8.300 nan 0.000 0.505 139 V N -0.172 119.838 119.914 0.159 0.000 2.295 139 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 139 V C 2.222 178.352 176.094 0.060 0.000 1.049 139 V CA 1.958 64.318 62.300 0.101 0.000 1.024 139 V CB -0.639 31.226 31.823 0.070 0.000 0.648 139 V HN 0.346 nan 8.190 nan 0.000 0.447 140 Q N -0.447 119.367 119.800 0.022 0.000 2.084 140 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 140 Q C 2.408 178.391 176.000 -0.029 0.000 0.978 140 Q CA 1.693 57.491 55.803 -0.009 0.000 0.844 140 Q CB -0.400 28.321 28.738 -0.029 0.000 0.898 140 Q HN 0.675 nan 8.270 nan 0.000 0.426 141 A N 0.863 123.644 122.820 -0.066 0.000 1.933 141 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 141 A C 2.020 179.577 177.584 -0.043 0.000 1.175 141 A CA 1.123 53.098 52.037 -0.103 0.000 0.628 141 A CB -0.577 18.288 19.000 -0.225 0.000 0.814 141 A HN 0.297 nan 8.150 nan 0.000 0.444 142 I N -0.566 120.036 120.570 0.053 0.000 2.202 142 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 142 I C 2.293 178.514 176.117 0.174 0.000 1.091 142 I CA 1.236 62.632 61.300 0.160 0.000 1.368 142 I CB -0.290 37.848 38.000 0.230 0.000 1.058 142 I HN 0.295 nan 8.210 nan 0.000 0.410 143 I N 0.971 121.607 120.570 0.109 0.000 2.163 143 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 143 I C 2.151 178.295 176.117 0.045 0.000 1.085 143 I CA 1.447 62.802 61.300 0.093 0.000 1.347 143 I CB -0.518 37.510 38.000 0.047 0.000 1.044 143 I HN 0.304 nan 8.210 nan 0.000 0.408 144 N N 0.366 119.058 118.700 -0.014 0.000 2.188 144 N HA -0.208 4.532 4.740 -0.000 0.000 0.184 144 N C 1.782 177.218 175.510 -0.124 0.000 1.018 144 N CA 1.044 54.060 53.050 -0.057 0.000 0.858 144 N CB -0.344 38.101 38.487 -0.070 0.000 0.989 144 N HN 0.337 nan 8.380 nan 0.000 0.426 145 E N 0.116 120.181 120.200 -0.225 0.000 2.077 145 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 145 E C 0.604 176.835 176.600 -0.615 0.000 0.989 145 E CA 1.241 57.334 56.400 -0.511 0.000 0.800 145 E CB -0.159 29.050 29.700 -0.819 0.000 0.746 145 E HN 0.413 nan 8.360 nan 0.000 0.452 146 F N -0.212 119.740 119.950 0.003 0.000 2.653 146 F HA 0.235 4.761 4.527 -0.001 0.000 0.304 146 F C 0.257 176.061 175.800 0.007 0.000 1.092 146 F CA -0.033 57.971 58.000 0.007 0.000 1.279 146 F CB 0.386 39.393 39.000 0.013 0.000 1.044 146 F HN -0.150 nan 8.300 nan 0.000 0.564 147 D N 1.579 122.035 120.400 0.093 0.000 2.697 147 D HA -0.178 4.462 4.640 -0.000 0.000 0.235 147 D C -0.335 176.020 176.300 0.092 0.000 1.167 147 D CA 0.170 54.211 54.000 0.068 0.000 0.656 147 D CB -0.866 39.964 40.800 0.050 0.000 1.025 147 D HN -0.014 nan 8.370 nan 0.000 0.419 148 V N 1.165 121.146 119.914 0.112 0.000 2.655 148 V HA 0.162 4.282 4.120 -0.000 0.000 0.300 148 V C 1.413 177.537 176.094 0.050 0.000 1.044 148 V CA 0.213 62.570 62.300 0.094 0.000 1.095 148 V CB 1.238 33.122 31.823 0.102 0.000 0.952 148 V HN 0.533 nan 8.190 nan 0.000 0.485 149 S N 5.259 120.992 115.700 0.055 0.000 2.589 149 S HA 0.132 4.602 4.470 -0.000 0.000 0.265 149 S C 1.208 175.766 174.600 -0.071 0.000 1.342 149 S CA 0.130 58.343 58.200 0.022 0.000 1.005 149 S CB 0.503 63.785 63.200 0.136 0.000 0.909 149 S HN 0.799 nan 8.310 nan 0.000 0.555 150 M N 1.088 120.538 119.600 -0.250 0.000 2.202 150 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 150 M C 1.190 177.271 176.300 -0.365 0.000 1.063 150 M CA 1.671 56.755 55.300 -0.359 0.000 1.097 150 M CB -0.414 31.859 32.600 -0.545 0.000 1.382 150 M HN 0.883 nan 8.290 nan 0.000 0.413 151 Y N -0.020 120.289 120.300 0.014 0.000 2.293 151 Y HA -0.167 4.383 4.550 0.001 0.000 0.291 151 Y C 1.725 177.633 175.900 0.013 0.000 1.137 151 Y CA 0.812 58.919 58.100 0.012 0.000 1.202 151 Y CB -0.217 38.249 38.460 0.010 0.000 0.990 151 Y HN 0.310 nan 8.280 nan 0.000 0.537 152 D N -1.092 119.379 120.400 0.118 0.000 2.417 152 D HA 0.155 4.795 4.640 -0.000 0.000 0.207 152 D C 1.985 178.314 176.300 0.047 0.000 1.075 152 D CA 0.635 54.684 54.000 0.083 0.000 0.851 152 D CB -0.009 40.839 40.800 0.081 0.000 0.976 152 D HN 0.251 nan 8.370 nan 0.000 0.505 153 A N 1.759 124.595 122.820 0.026 0.000 1.972 153 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 153 A C 1.880 179.480 177.584 0.027 0.000 1.169 153 A CA 1.691 53.743 52.037 0.023 0.000 0.635 153 A CB -0.900 18.102 19.000 0.003 0.000 0.810 153 A HN 0.405 nan 8.150 nan 0.000 0.446 154 N N -0.616 118.099 118.700 0.024 0.000 2.272 154 N HA -0.204 4.535 4.740 -0.000 0.000 0.185 154 N C 1.430 176.960 175.510 0.034 0.000 1.014 154 N CA 1.870 54.937 53.050 0.028 0.000 0.870 154 N CB -0.417 38.086 38.487 0.027 0.000 0.975 154 N HN 0.311 nan 8.380 nan 0.000 0.433 155 M N 0.317 119.938 119.600 0.035 0.000 2.229 155 M HA -0.003 4.476 4.480 -0.000 0.000 0.264 155 M C 1.857 178.178 176.300 0.034 0.000 1.063 155 M CA 0.700 56.019 55.300 0.032 0.000 1.114 155 M CB -0.761 31.856 32.600 0.028 0.000 1.387 155 M HN 0.146 nan 8.290 nan 0.000 0.420 156 V N 0.429 120.366 119.914 0.039 0.000 2.358 156 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 156 V C 2.485 178.609 176.094 0.050 0.000 1.047 156 V CA 1.782 64.111 62.300 0.048 0.000 1.035 156 V CB -0.862 30.999 31.823 0.064 0.000 0.658 156 V HN 0.356 nan 8.190 nan 0.000 0.452 157 K N 1.595 122.023 120.400 0.047 0.000 2.057 157 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 157 K C 2.038 178.669 176.600 0.051 0.000 1.049 157 K CA 1.973 58.289 56.287 0.049 0.000 0.931 157 K CB -0.806 31.723 32.500 0.048 0.000 0.714 157 K HN 0.358 nan 8.250 nan 0.000 0.440 158 A N 0.555 123.404 122.820 0.048 0.000 1.902 158 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 158 A C 2.397 180.008 177.584 0.046 0.000 1.181 158 A CA 1.984 54.052 52.037 0.051 0.000 0.623 158 A CB -1.087 17.939 19.000 0.043 0.000 0.818 158 A HN 0.451 nan 8.150 nan 0.000 0.443 159 A N -0.671 122.171 122.820 0.038 0.000 1.933 159 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 159 A C 2.215 179.815 177.584 0.026 0.000 1.175 159 A CA 1.893 53.948 52.037 0.030 0.000 0.628 159 A CB -0.711 18.305 19.000 0.026 0.000 0.814 159 A HN 0.372 nan 8.150 nan 0.000 0.444 160 V N -1.495 118.436 119.914 0.028 0.000 2.331 160 V HA -0.051 4.069 4.120 -0.000 0.000 0.242 160 V C 2.093 178.183 176.094 -0.006 0.000 1.034 160 V CA 1.789 64.094 62.300 0.009 0.000 1.027 160 V CB -0.291 31.545 31.823 0.022 0.000 0.667 160 V HN 0.484 nan 8.190 nan 0.000 0.457 161 L N -0.755 120.475 121.223 0.012 0.000 2.766 161 L HA 0.590 4.930 4.340 -0.000 0.000 0.242 161 L C 0.889 177.826 176.870 0.113 0.000 1.136 161 L CA 1.169 56.011 54.840 0.004 0.000 0.933 161 L CB 0.121 42.160 42.059 -0.033 0.000 1.241 161 L HN 0.466 nan 8.230 nan 0.000 0.522 162 G N 0.250 109.112 108.800 0.103 0.000 2.499 162 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.232 162 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.232 162 G C 0.720 175.698 174.900 0.131 0.000 1.251 162 G CA 0.171 45.342 45.100 0.117 0.000 0.917 162 G HN 0.183 nan 8.290 nan 0.000 0.580 163 R N -0.550 120.029 120.500 0.132 0.000 2.313 163 R HA 0.117 4.457 4.340 -0.000 0.000 0.199 163 R C 0.827 177.205 176.300 0.131 0.000 0.958 163 R CA 0.119 56.281 56.100 0.103 0.000 1.047 163 R CB -0.300 30.042 30.300 0.070 0.000 0.955 163 R HN 0.483 nan 8.270 nan 0.000 0.481 164 Y N 2.618 122.978 120.300 0.100 0.000 2.770 164 Y HA 0.017 4.566 4.550 -0.000 0.000 0.342 164 Y C -1.834 174.117 175.900 0.086 0.000 1.221 164 Y CA -1.202 56.967 58.100 0.115 0.000 1.560 164 Y CB 1.008 39.622 38.460 0.256 0.000 1.213 164 Y HN 0.068 nan 8.280 nan 0.000 0.525 165 P HA 0.023 nan 4.420 nan 0.000 0.323 165 P C 0.545 177.625 177.300 -0.366 0.000 1.344 165 P CA 0.119 62.627 63.100 -0.985 0.000 1.189 165 P CB 0.823 31.956 31.700 -0.944 0.000 1.622 166 Q N 2.418 122.114 119.800 -0.174 0.000 2.050 166 Q HA -0.057 4.282 4.340 -0.000 0.000 0.202 166 Q C 0.830 176.798 176.000 -0.053 0.000 0.980 166 Q CA 1.583 57.333 55.803 -0.088 0.000 0.840 166 Q CB -0.922 27.789 28.738 -0.044 0.000 0.898 166 Q HN 0.264 nan 8.270 nan 0.000 0.424 167 S N -1.220 114.473 115.700 -0.011 0.000 2.601 167 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 167 S C 1.152 175.792 174.600 0.066 0.000 1.305 167 S CA -0.356 57.861 58.200 0.027 0.000 1.022 167 S CB 1.600 64.835 63.200 0.059 0.000 0.940 167 S HN 0.083 nan 8.310 nan 0.000 0.525 168 V N 1.159 121.105 119.914 0.053 0.000 2.453 168 V HA -0.044 4.076 4.120 -0.000 0.000 0.247 168 V C 1.319 177.458 176.094 0.074 0.000 1.048 168 V CA 1.523 63.872 62.300 0.081 0.000 1.049 168 V CB -0.949 30.881 31.823 0.013 0.000 0.672 168 V HN 0.834 nan 8.190 nan 0.000 0.457 169 E N -1.395 118.798 120.200 -0.011 0.000 2.292 169 E HA 0.245 4.595 4.350 -0.000 0.000 0.258 169 E C -0.890 175.672 176.600 -0.062 0.000 1.115 169 E CA -0.640 55.656 56.400 -0.173 0.000 0.929 169 E CB 0.437 30.071 29.700 -0.109 0.000 1.161 169 E HN 0.439 nan 8.360 nan 0.000 0.453 170 Y N 1.166 121.489 120.300 0.037 0.000 2.734 170 Y HA 0.085 4.635 4.550 -0.000 0.000 0.353 170 Y C 0.477 176.411 175.900 0.056 0.000 1.244 170 Y CA -0.527 57.599 58.100 0.045 0.000 1.950 170 Y CB -0.395 38.051 38.460 -0.024 0.000 2.028 170 Y HN 0.205 nan 8.280 nan 0.000 0.421 171 M N 2.446 122.152 119.600 0.177 0.000 2.292 171 M HA 0.282 4.762 4.480 -0.000 0.000 0.342 171 M C 1.039 177.399 176.300 0.101 0.000 1.538 171 M CA 0.994 56.358 55.300 0.107 0.000 1.163 171 M CB -0.002 32.644 32.600 0.077 0.000 1.823 171 M HN 0.850 nan 8.290 nan 0.000 0.462 172 G N 3.093 111.942 108.800 0.082 0.000 2.157 172 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.239 172 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.239 172 G C 0.124 175.065 174.900 0.068 0.000 0.982 172 G CA 0.050 45.190 45.100 0.066 0.000 0.650 172 G HN 1.135 nan 8.290 nan 0.000 0.527 173 A N -0.128 122.746 122.820 0.089 0.000 2.466 173 A HA 0.557 4.877 4.320 -0.000 0.000 0.238 173 A C 0.964 178.569 177.584 0.035 0.000 1.074 173 A CA 0.531 52.608 52.037 0.067 0.000 0.774 173 A CB 0.198 19.254 19.000 0.092 0.000 1.015 173 A HN 0.330 nan 8.150 nan 0.000 0.498 174 N N 0.416 119.120 118.700 0.006 0.000 2.380 174 N HA 0.224 4.964 4.740 -0.000 0.000 0.255 174 N C -0.432 175.052 175.510 -0.043 0.000 1.158 174 N CA 0.220 53.263 53.050 -0.012 0.000 0.878 174 N CB 0.073 38.551 38.487 -0.015 0.000 1.138 174 N HN 0.758 nan 8.380 nan 0.000 0.509 175 I N -2.778 117.770 120.570 -0.037 0.000 2.892 175 I HA 0.910 5.080 4.170 -0.000 0.000 0.306 175 I C -0.944 175.178 176.117 0.008 0.000 1.078 175 I CA -1.137 60.135 61.300 -0.047 0.000 1.032 175 I CB 2.337 40.286 38.000 -0.086 0.000 1.229 175 I HN -0.224 nan 8.210 nan 0.000 0.435 176 A N 2.475 125.312 122.820 0.030 0.000 2.572 176 A HA 0.893 5.213 4.320 -0.000 0.000 0.295 176 A C -0.543 177.096 177.584 0.093 0.000 1.072 176 A CA -0.294 51.771 52.037 0.047 0.000 0.691 176 A CB 1.764 20.764 19.000 0.001 0.000 1.291 176 A HN 0.974 nan 8.150 nan 0.000 0.404 177 T N -1.345 113.235 114.554 0.044 0.000 2.901 177 T HA 0.567 4.917 4.350 -0.000 0.000 0.293 177 T C 0.852 175.416 174.700 -0.226 0.000 1.084 177 T CA -0.622 61.504 62.100 0.043 0.000 1.008 177 T CB 1.310 70.254 68.868 0.127 0.000 1.170 177 T HN 0.429 nan 8.240 nan 0.000 0.509 178 M N -0.118 119.232 119.600 -0.416 0.000 2.236 178 M HA 0.169 4.649 4.480 -0.000 0.000 0.266 178 M C 0.162 176.356 176.300 -0.175 0.000 1.070 178 M CA 0.757 55.787 55.300 -0.450 0.000 1.137 178 M CB -0.169 32.026 32.600 -0.675 0.000 1.378 178 M HN 0.412 nan 8.290 nan 0.000 0.426 179 L N 0.515 121.642 121.223 -0.160 0.000 2.475 179 L HA 0.140 4.480 4.340 -0.000 0.000 0.253 179 L C 0.074 176.937 176.870 -0.012 0.000 1.198 179 L CA 0.656 55.407 54.840 -0.149 0.000 0.814 179 L CB 0.254 42.108 42.059 -0.341 0.000 1.134 179 L HN -0.016 nan 8.230 nan 0.000 0.478 180 D N -0.905 119.510 120.400 0.025 0.000 2.533 180 D HA 0.378 5.017 4.640 -0.000 0.000 0.247 180 D C -0.502 175.898 176.300 0.167 0.000 1.056 180 D CA -0.587 53.458 54.000 0.074 0.000 1.054 180 D CB 1.383 42.193 40.800 0.016 0.000 1.400 180 D HN 0.361 nan 8.370 nan 0.000 0.533 181 I N -1.155 119.452 120.570 0.063 0.000 2.993 181 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 181 I C -1.511 174.654 176.117 0.080 0.000 1.215 181 I CA -1.065 60.253 61.300 0.031 0.000 1.393 181 I CB 0.366 38.267 38.000 -0.166 0.000 1.371 181 I HN 0.192 nan 8.210 nan 0.000 0.602 182 P HA -0.115 nan 4.420 nan 0.000 0.223 182 P C 1.154 178.463 177.300 0.015 0.000 1.151 182 P CA 1.266 64.391 63.100 0.042 0.000 0.787 182 P CB 0.115 31.754 31.700 -0.101 0.000 0.788 183 Q N 0.195 119.982 119.800 -0.021 0.000 2.291 183 Q HA -0.059 4.281 4.340 -0.000 0.000 0.205 183 Q C 1.867 177.849 176.000 -0.031 0.000 0.970 183 Q CA 1.265 57.052 55.803 -0.027 0.000 0.876 183 Q CB -0.484 28.232 28.738 -0.036 0.000 0.935 183 Q HN 0.313 nan 8.270 nan 0.000 0.455 184 K N -0.336 120.047 120.400 -0.027 0.000 2.487 184 K HA 0.042 4.362 4.320 -0.000 0.000 0.192 184 K C -0.465 176.110 176.600 -0.041 0.000 1.027 184 K CA -0.213 56.048 56.287 -0.044 0.000 1.054 184 K CB 0.212 32.682 32.500 -0.049 0.000 0.824 184 K HN 0.063 nan 8.250 nan 0.000 0.510 185 L N 2.080 123.297 121.223 -0.009 0.000 2.540 185 L HA -0.094 4.246 4.340 -0.000 0.000 0.276 185 L C 1.536 178.330 176.870 -0.126 0.000 1.212 185 L CA 0.875 55.708 54.840 -0.013 0.000 0.893 185 L CB 0.327 42.416 42.059 0.050 0.000 1.138 185 L HN 0.105 nan 8.230 nan 0.000 0.491 186 E N 1.906 121.947 120.200 -0.265 0.000 2.208 186 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 186 E C 0.727 177.050 176.600 -0.462 0.000 0.988 186 E CA 0.890 57.051 56.400 -0.397 0.000 0.828 186 E CB 0.366 29.736 29.700 -0.551 0.000 0.763 186 E HN 0.799 nan 8.360 nan 0.000 0.478 187 G N 0.712 109.178 108.800 -0.556 0.000 2.682 187 G HA2 0.419 4.379 3.960 -0.000 0.000 0.290 187 G HA3 0.419 4.379 3.960 -0.000 0.000 0.290 187 G C -3.025 171.877 174.900 0.003 0.000 1.425 187 G CA -1.168 43.782 45.100 -0.250 0.000 0.807 187 G HN -0.234 nan 8.290 nan 0.000 0.482 188 P HA 0.311 nan 4.420 nan 0.000 0.266 188 P C 0.949 178.363 177.300 0.190 0.000 1.195 188 P CA 1.829 64.994 63.100 0.108 0.000 0.768 188 P CB 1.011 32.754 31.700 0.072 0.000 0.838 189 G N 1.273 110.171 108.800 0.164 0.000 2.176 189 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 189 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 189 G C 0.475 175.439 174.900 0.107 0.000 0.979 189 G CA -0.239 44.935 45.100 0.124 0.000 0.641 189 G HN 0.484 nan 8.290 nan 0.000 0.530 190 Y N 0.469 120.771 120.300 0.004 0.000 2.457 190 Y HA 0.510 5.060 4.550 -0.000 0.000 0.263 190 Y C 2.600 178.485 175.900 -0.025 0.000 1.164 190 Y CA 1.065 59.154 58.100 -0.017 0.000 1.274 190 Y CB 0.192 38.637 38.460 -0.024 0.000 1.097 190 Y HN 0.395 nan 8.280 nan 0.000 0.523 191 A N -0.192 122.680 122.820 0.086 0.000 1.930 191 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 191 A C 1.979 179.498 177.584 -0.108 0.000 1.175 191 A CA 1.291 53.337 52.037 0.015 0.000 0.627 191 A CB -0.730 18.283 19.000 0.021 0.000 0.815 191 A HN 0.467 nan 8.150 nan 0.000 0.443 192 L N -1.018 120.134 121.223 -0.119 0.000 2.465 192 L HA -0.048 4.292 4.340 -0.000 0.000 0.224 192 L C 2.426 179.217 176.870 -0.131 0.000 1.145 192 L CA 0.460 55.211 54.840 -0.147 0.000 0.834 192 L CB -0.306 41.675 42.059 -0.130 0.000 0.944 192 L HN 0.358 nan 8.230 nan 0.000 0.451 193 R N -0.415 120.015 120.500 -0.116 0.000 2.240 193 R HA -0.015 4.325 4.340 -0.000 0.000 0.203 193 R C 0.719 176.992 176.300 -0.044 0.000 1.011 193 R CA 0.219 56.260 56.100 -0.097 0.000 1.007 193 R CB -0.205 30.011 30.300 -0.140 0.000 0.911 193 R HN 0.126 nan 8.270 nan 0.000 0.468 194 N N 1.396 120.076 118.700 -0.034 0.000 3.324 194 N HA 0.178 4.918 4.740 -0.000 0.000 0.302 194 N C -1.266 174.205 175.510 -0.064 0.000 1.360 194 N CA 0.015 53.048 53.050 -0.028 0.000 1.190 194 N CB 0.000 38.485 38.487 -0.003 0.000 1.462 194 N HN 0.086 nan 8.380 nan 0.000 0.532 195 I N 1.490 122.012 120.570 -0.081 0.000 2.468 195 I HA 0.236 4.405 4.170 -0.000 0.000 0.284 195 I C 0.154 176.199 176.117 -0.121 0.000 1.038 195 I CA -0.740 60.505 61.300 -0.091 0.000 1.083 195 I CB 1.679 39.609 38.000 -0.116 0.000 1.223 195 I HN 0.093 nan 8.210 nan 0.000 0.443 196 M N 5.219 124.686 119.600 -0.222 0.000 2.251 196 M HA 0.040 4.520 4.480 -0.000 0.000 0.343 196 M C 0.934 177.105 176.300 -0.215 0.000 1.245 196 M CA 0.374 55.478 55.300 -0.327 0.000 1.061 196 M CB 1.197 33.366 32.600 -0.718 0.000 1.723 196 M HN 0.509 nan 8.290 nan 0.000 0.449 197 V N 3.953 123.790 119.914 -0.128 0.000 2.324 197 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 197 V C 1.836 177.901 176.094 -0.049 0.000 1.060 197 V CA 2.116 64.377 62.300 -0.064 0.000 1.042 197 V CB -0.939 30.872 31.823 -0.020 0.000 0.650 197 V HN 0.862 nan 8.190 nan 0.000 0.450 198 N N -0.705 117.951 118.700 -0.072 0.000 2.205 198 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 198 N C 1.698 177.246 175.510 0.063 0.000 1.015 198 N CA 1.305 54.349 53.050 -0.011 0.000 0.862 198 N CB -0.441 38.045 38.487 -0.001 0.000 0.986 198 N HN 0.574 nan 8.380 nan 0.000 0.429 199 H N -0.029 119.000 119.070 -0.069 0.000 2.389 199 H HA 0.078 4.634 4.556 -0.000 0.000 0.299 199 H C 2.193 177.455 175.328 -0.111 0.000 1.081 199 H CA 0.470 56.446 56.048 -0.119 0.000 1.345 199 H CB -0.514 29.129 29.762 -0.198 0.000 1.393 199 H HN -0.032 nan 8.280 nan 0.000 0.520 200 V N 0.299 120.232 119.914 0.031 0.000 2.295 200 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 200 V C 2.637 178.745 176.094 0.023 0.000 1.049 200 V CA 1.408 63.706 62.300 -0.003 0.000 1.024 200 V CB -0.638 31.170 31.823 -0.025 0.000 0.648 200 V HN 0.203 nan 8.190 nan 0.000 0.447 201 V N 0.230 120.162 119.914 0.029 0.000 2.427 201 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 201 V C 2.666 178.790 176.094 0.050 0.000 1.051 201 V CA 1.863 64.186 62.300 0.038 0.000 1.048 201 V CB -1.078 30.767 31.823 0.036 0.000 0.666 201 V HN 0.554 nan 8.190 nan 0.000 0.456 202 A N 0.116 122.972 122.820 0.059 0.000 1.902 202 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 202 A C 2.408 180.036 177.584 0.073 0.000 1.181 202 A CA 1.978 54.053 52.037 0.064 0.000 0.623 202 A CB -0.741 18.300 19.000 0.068 0.000 0.818 202 A HN 0.557 nan 8.150 nan 0.000 0.443 203 A N -0.413 122.452 122.820 0.075 0.000 1.969 203 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 203 A C 2.151 179.810 177.584 0.124 0.000 1.169 203 A CA 2.114 54.226 52.037 0.126 0.000 0.635 203 A CB -1.039 18.043 19.000 0.137 0.000 0.810 203 A HN 0.765 nan 8.150 nan 0.000 0.445 204 T N -2.822 111.786 114.554 0.091 0.000 3.188 204 T HA 0.430 4.780 4.350 -0.000 0.000 0.250 204 T C 0.524 175.265 174.700 0.069 0.000 1.077 204 T CA 0.236 62.387 62.100 0.084 0.000 0.967 204 T CB -0.650 68.260 68.868 0.070 0.000 1.006 204 T HN 0.592 nan 8.240 nan 0.000 0.552 205 L N 0.544 121.806 121.223 0.065 0.000 3.717 205 L HA -0.284 4.056 4.340 -0.000 0.000 0.414 205 L C 0.736 177.632 176.870 0.045 0.000 1.228 205 L CA 0.643 55.515 54.840 0.054 0.000 0.918 205 L CB -2.091 39.999 42.059 0.052 0.000 1.865 205 L HN 0.489 nan 8.230 nan 0.000 0.922 206 K N -2.010 118.416 120.400 0.043 0.000 3.407 206 K HA -0.222 4.098 4.320 -0.000 0.000 0.312 206 K C 0.558 177.178 176.600 0.034 0.000 1.302 206 K CA 1.222 57.531 56.287 0.036 0.000 0.931 206 K CB -1.001 31.518 32.500 0.032 0.000 1.257 206 K HN 0.584 nan 8.250 nan 0.000 0.454 207 N N 1.727 120.451 118.700 0.039 0.000 2.416 207 N HA 0.027 4.767 4.740 -0.000 0.000 0.265 207 N C 0.651 176.182 175.510 0.035 0.000 1.195 207 N CA 0.863 53.937 53.050 0.039 0.000 0.943 207 N CB 0.951 39.466 38.487 0.046 0.000 1.115 207 N HN 0.071 nan 8.380 nan 0.000 0.481 208 T N 4.368 118.938 114.554 0.028 0.000 2.652 208 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 208 T C 1.924 176.638 174.700 0.023 0.000 1.039 208 T CA 1.114 63.225 62.100 0.020 0.000 1.153 208 T CB -0.023 68.849 68.868 0.006 0.000 0.863 208 T HN 0.472 nan 8.240 nan 0.000 0.428 209 L N 0.675 121.919 121.223 0.035 0.000 2.141 209 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 209 L C 3.020 179.914 176.870 0.040 0.000 1.094 209 L CA 0.880 55.745 54.840 0.042 0.000 0.763 209 L CB -0.418 41.685 42.059 0.074 0.000 0.908 209 L HN 0.189 nan 8.230 nan 0.000 0.437 210 Q N -0.282 119.546 119.800 0.046 0.000 2.079 210 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 210 Q C 2.454 178.480 176.000 0.042 0.000 0.974 210 Q CA 1.596 57.429 55.803 0.051 0.000 0.840 210 Q CB -0.441 28.335 28.738 0.063 0.000 0.898 210 Q HN 0.512 nan 8.270 nan 0.000 0.430 211 A N 1.496 124.337 122.820 0.035 0.000 1.883 211 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 211 A C 2.386 179.975 177.584 0.008 0.000 1.186 211 A CA 2.224 54.274 52.037 0.023 0.000 0.624 211 A CB -0.833 18.180 19.000 0.022 0.000 0.822 211 A HN 0.375 nan 8.150 nan 0.000 0.444 212 A N -0.261 122.562 122.820 0.005 0.000 1.908 212 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 212 A C 2.519 180.097 177.584 -0.009 0.000 1.181 212 A CA 2.345 54.377 52.037 -0.007 0.000 0.627 212 A CB -1.052 17.943 19.000 -0.008 0.000 0.818 212 A HN 1.110 nan 8.150 nan 0.000 0.445 213 A N -0.595 122.228 122.820 0.005 0.000 1.877 213 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 213 A C 2.140 179.726 177.584 0.002 0.000 1.186 213 A CA 1.748 53.789 52.037 0.007 0.000 0.620 213 A CB -0.687 18.328 19.000 0.026 0.000 0.822 213 A HN 0.667 nan 8.150 nan 0.000 0.443 214 L N -0.075 121.154 121.223 0.011 0.000 2.012 214 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 214 L C 2.634 179.484 176.870 -0.033 0.000 1.073 214 L CA 2.639 57.479 54.840 0.000 0.000 0.748 214 L CB -0.882 41.183 42.059 0.010 0.000 0.891 214 L HN 0.364 nan 8.230 nan 0.000 0.431 215 S N -1.768 113.910 115.700 -0.037 0.000 2.370 215 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 215 S C 1.883 176.441 174.600 -0.069 0.000 1.033 215 S CA 1.921 60.086 58.200 -0.057 0.000 1.011 215 S CB -0.424 62.745 63.200 -0.051 0.000 0.852 215 S HN 0.680 nan 8.310 nan 0.000 0.457 216 T N 2.170 116.686 114.554 -0.062 0.000 2.777 216 T HA 0.072 4.422 4.350 -0.000 0.000 0.266 216 T C 1.727 176.386 174.700 -0.068 0.000 1.040 216 T CA 1.381 63.433 62.100 -0.080 0.000 1.141 216 T CB -0.332 68.493 68.868 -0.071 0.000 0.868 216 T HN 0.390 nan 8.240 nan 0.000 0.444 217 I N 0.824 121.367 120.570 -0.046 0.000 2.179 217 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 217 I C 2.257 178.343 176.117 -0.052 0.000 1.088 217 I CA 1.273 62.550 61.300 -0.038 0.000 1.357 217 I CB -0.421 37.566 38.000 -0.022 0.000 1.051 217 I HN 0.183 nan 8.210 nan 0.000 0.409 218 L N -0.021 121.161 121.223 -0.068 0.000 2.017 218 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 218 L C 2.687 179.500 176.870 -0.094 0.000 1.073 218 L CA 1.309 56.096 54.840 -0.088 0.000 0.745 218 L CB -0.707 41.288 42.059 -0.106 0.000 0.894 218 L HN 0.241 nan 8.230 nan 0.000 0.432 219 E N -0.070 120.069 120.200 -0.102 0.000 2.051 219 E HA -0.206 4.143 4.350 -0.000 0.000 0.192 219 E C 2.285 178.820 176.600 -0.108 0.000 0.991 219 E CA 1.096 57.422 56.400 -0.124 0.000 0.799 219 E CB -0.146 29.471 29.700 -0.139 0.000 0.748 219 E HN 0.491 nan 8.360 nan 0.000 0.449 220 Q N -0.083 119.673 119.800 -0.073 0.000 2.230 220 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 220 Q C 2.162 178.238 176.000 0.126 0.000 0.963 220 Q CA 0.952 56.758 55.803 0.005 0.000 0.866 220 Q CB -0.394 28.365 28.738 0.035 0.000 0.931 220 Q HN 0.254 nan 8.270 nan 0.000 0.452 221 T N 1.421 116.010 114.554 0.057 0.000 2.746 221 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 221 T C 1.903 176.641 174.700 0.062 0.000 1.039 221 T CA 1.392 63.531 62.100 0.065 0.000 1.142 221 T CB -0.230 68.621 68.868 -0.028 0.000 0.866 221 T HN 0.402 nan 8.240 nan 0.000 0.444 222 A N 2.207 125.006 122.820 -0.035 0.000 1.948 222 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 222 A C 2.292 179.805 177.584 -0.119 0.000 1.177 222 A CA 1.570 53.548 52.037 -0.098 0.000 0.636 222 A CB -0.645 18.240 19.000 -0.192 0.000 0.815 222 A HN 0.330 nan 8.150 nan 0.000 0.449 223 M N -1.485 118.030 119.600 -0.142 0.000 2.149 223 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 223 M C 1.963 178.078 176.300 -0.308 0.000 1.064 223 M CA 1.282 56.410 55.300 -0.286 0.000 1.102 223 M CB -1.606 30.713 32.600 -0.468 0.000 1.369 223 M HN 0.451 nan 8.290 nan 0.000 0.408 224 F N 0.721 120.577 119.950 -0.156 0.000 2.146 224 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 224 F C 2.609 178.371 175.800 -0.063 0.000 1.096 224 F CA 1.641 59.588 58.000 -0.088 0.000 1.275 224 F CB -0.703 38.269 39.000 -0.047 0.000 1.008 224 F HN 0.278 nan 8.300 nan 0.000 0.480 225 E N 0.118 120.382 120.200 0.107 0.000 2.110 225 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 225 E C 2.057 178.668 176.600 0.019 0.000 0.988 225 E CA 1.157 57.591 56.400 0.056 0.000 0.804 225 E CB -0.155 29.565 29.700 0.033 0.000 0.745 225 E HN 0.369 nan 8.360 nan 0.000 0.458 226 M N -1.143 118.436 119.600 -0.036 0.000 2.557 226 M HA 0.058 4.538 4.480 -0.000 0.000 0.259 226 M C 1.414 177.696 176.300 -0.030 0.000 1.086 226 M CA 1.002 56.282 55.300 -0.035 0.000 1.096 226 M CB 0.599 33.136 32.600 -0.105 0.000 1.424 226 M HN 0.375 nan 8.290 nan 0.000 0.488 227 G N -0.009 108.759 108.800 -0.053 0.000 2.176 227 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 227 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 227 G C 0.459 175.301 174.900 -0.096 0.000 0.979 227 G CA 0.464 45.536 45.100 -0.048 0.000 0.641 227 G HN 0.387 nan 8.290 nan 0.000 0.530 228 D N 0.486 120.776 120.400 -0.183 0.000 2.178 228 D HA 0.182 4.822 4.640 -0.000 0.000 0.201 228 D C 2.305 178.416 176.300 -0.315 0.000 0.980 228 D CA 1.481 55.349 54.000 -0.221 0.000 0.842 228 D CB -0.249 40.370 40.800 -0.300 0.000 0.948 228 D HN 0.815 nan 8.370 nan 0.000 0.472 229 A N 0.389 122.859 122.820 -0.584 0.000 2.640 229 A HA 0.335 4.655 4.320 -0.000 0.000 0.282 229 A C 0.131 177.514 177.584 -0.335 0.000 1.357 229 A CA -0.247 51.396 52.037 -0.656 0.000 0.946 229 A CB 0.077 18.100 19.000 -1.629 0.000 1.065 229 A HN -0.048 nan 8.150 nan 0.000 0.541 230 V N -0.261 119.598 119.914 -0.092 0.000 2.483 230 V HA 0.681 4.801 4.120 -0.000 0.000 0.295 230 V C 1.180 177.332 176.094 0.096 0.000 1.035 230 V CA 0.495 62.813 62.300 0.031 0.000 0.896 230 V CB 0.589 32.433 31.823 0.034 0.000 0.986 230 V HN 1.115 nan 8.190 nan 0.000 0.447 231 G N 4.608 113.475 108.800 0.112 0.000 2.536 231 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.280 231 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.280 231 G C 1.159 176.110 174.900 0.086 0.000 1.152 231 G CA 0.358 45.514 45.100 0.095 0.000 0.970 231 G HN 1.537 nan 8.290 nan 0.000 0.549 232 A N -0.863 121.951 122.820 -0.010 0.000 2.024 232 A HA 0.286 4.606 4.320 -0.000 0.000 0.220 232 A C 2.085 179.527 177.584 -0.237 0.000 1.164 232 A CA 2.465 54.395 52.037 -0.179 0.000 0.643 232 A CB -0.372 18.388 19.000 -0.400 0.000 0.806 232 A HN 0.885 nan 8.150 nan 0.000 0.451 233 F N -1.246 118.774 119.950 0.116 0.000 2.695 233 F HA 0.169 4.696 4.527 -0.000 0.000 0.303 233 F C 1.933 177.839 175.800 0.176 0.000 1.091 233 F CA 0.280 58.373 58.000 0.155 0.000 1.300 233 F CB 0.273 39.400 39.000 0.213 0.000 1.071 233 F HN 0.317 nan 8.300 nan 0.000 0.578 234 E N 1.241 121.594 120.200 0.256 0.000 2.051 234 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 234 E C 2.413 179.098 176.600 0.142 0.000 0.991 234 E CA 1.231 57.759 56.400 0.213 0.000 0.799 234 E CB 0.036 29.935 29.700 0.332 0.000 0.748 234 E HN 0.331 nan 8.360 nan 0.000 0.449 235 R N 0.206 120.654 120.500 -0.087 0.000 2.081 235 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 235 R C 2.471 178.719 176.300 -0.088 0.000 1.131 235 R CA 1.730 57.579 56.100 -0.418 0.000 0.960 235 R CB -0.260 29.584 30.300 -0.760 0.000 0.856 235 R HN 0.270 nan 8.270 nan 0.000 0.436 236 M N -0.178 119.450 119.600 0.046 0.000 2.080 236 M HA -0.231 4.249 4.480 -0.000 0.000 0.260 236 M C 1.829 178.175 176.300 0.076 0.000 1.068 236 M CA 1.779 57.126 55.300 0.078 0.000 1.109 236 M CB -0.194 32.502 32.600 0.160 0.000 1.342 236 M HN 0.337 nan 8.290 nan 0.000 0.405 237 H N -0.034 119.133 119.070 0.162 0.000 2.357 237 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 237 H C 2.159 177.558 175.328 0.119 0.000 1.082 237 H CA 1.774 57.885 56.048 0.104 0.000 1.342 237 H CB -0.364 29.377 29.762 -0.036 0.000 1.389 237 H HN 0.427 nan 8.280 nan 0.000 0.511 238 L N 0.372 121.747 121.223 0.254 0.000 2.046 238 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 238 L C 2.652 179.614 176.870 0.154 0.000 1.077 238 L CA 0.783 55.750 54.840 0.213 0.000 0.747 238 L CB -0.426 41.749 42.059 0.194 0.000 0.896 238 L HN 0.161 nan 8.230 nan 0.000 0.432 239 L N -0.555 120.755 121.223 0.144 0.000 2.131 239 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 239 L C 2.641 179.673 176.870 0.269 0.000 1.092 239 L CA 1.167 56.144 54.840 0.228 0.000 0.759 239 L CB -1.029 41.138 42.059 0.180 0.000 0.903 239 L HN 0.319 nan 8.230 nan 0.000 0.435 240 G N 0.299 109.227 108.800 0.213 0.000 2.421 240 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 240 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 240 G C 1.543 176.476 174.900 0.054 0.000 1.171 240 G CA 0.806 46.029 45.100 0.206 0.000 0.775 240 G HN 0.231 nan 8.290 nan 0.000 0.543 241 L N 1.541 122.777 121.223 0.020 0.000 2.012 241 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 241 L C 3.017 179.892 176.870 0.007 0.000 1.073 241 L CA 2.354 57.194 54.840 0.001 0.000 0.748 241 L CB -0.911 41.171 42.059 0.038 0.000 0.891 241 L HN 0.251 nan 8.230 nan 0.000 0.431 242 A N -1.407 121.428 122.820 0.024 0.000 1.845 242 A HA -0.229 4.090 4.320 -0.000 0.000 0.215 242 A C 2.154 179.645 177.584 -0.155 0.000 1.195 242 A CA 2.061 54.047 52.037 -0.084 0.000 0.616 242 A CB -1.165 17.764 19.000 -0.118 0.000 0.832 242 A HN 0.562 nan 8.150 nan 0.000 0.443 243 Y N -1.012 119.291 120.300 0.005 0.000 2.365 243 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 243 Y C 2.669 178.541 175.900 -0.046 0.000 1.119 243 Y CA 1.546 59.626 58.100 -0.033 0.000 1.203 243 Y CB -0.040 38.393 38.460 -0.045 0.000 1.026 243 Y HN 0.423 nan 8.280 nan 0.000 0.549 244 Q N -0.887 118.976 119.800 0.104 0.000 2.250 244 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 244 Q C 2.064 178.061 176.000 -0.006 0.000 0.941 244 Q CA 1.106 56.929 55.803 0.034 0.000 0.872 244 Q CB -0.009 28.753 28.738 0.040 0.000 0.965 244 Q HN 0.490 nan 8.270 nan 0.000 0.480 245 G N -0.673 108.118 108.800 -0.016 0.000 2.784 245 G HA2 0.097 4.057 3.960 -0.000 0.000 0.208 245 G HA3 0.097 4.057 3.960 -0.000 0.000 0.208 245 G C 0.991 175.881 174.900 -0.017 0.000 1.120 245 G CA -0.162 44.924 45.100 -0.024 0.000 0.774 245 G HN 0.168 nan 8.290 nan 0.000 0.528 246 M N 0.516 120.100 119.600 -0.027 0.000 2.405 246 M HA 0.253 4.733 4.480 -0.000 0.000 0.292 246 M C 0.688 176.970 176.300 -0.031 0.000 1.111 246 M CA -0.286 54.998 55.300 -0.027 0.000 0.979 246 M CB 0.462 33.037 32.600 -0.042 0.000 1.426 246 M HN 0.132 nan 8.290 nan 0.000 0.509 247 N N 2.247 120.928 118.700 -0.032 0.000 2.727 247 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 247 N C -0.379 175.077 175.510 -0.090 0.000 1.048 247 N CA 0.709 53.738 53.050 -0.036 0.000 0.714 247 N CB -0.538 37.960 38.487 0.018 0.000 0.959 247 N HN 0.535 nan 8.380 nan 0.000 0.544 248 A N 0.590 123.289 122.820 -0.202 0.000 2.511 248 A HA 0.323 4.643 4.320 -0.000 0.000 0.242 248 A C 1.044 178.474 177.584 -0.255 0.000 1.069 248 A CA 0.677 52.519 52.037 -0.324 0.000 0.763 248 A CB 0.169 18.662 19.000 -0.845 0.000 1.001 248 A HN 0.555 nan 8.150 nan 0.000 0.498 249 D N 0.167 120.527 120.400 -0.067 0.000 3.059 249 D HA -0.213 4.427 4.640 -0.000 0.000 0.220 249 D C 0.488 176.589 176.300 -0.332 0.000 1.169 249 D CA 1.858 55.853 54.000 -0.008 0.000 0.902 249 D CB -1.429 39.429 40.800 0.097 0.000 1.116 249 D HN 0.887 nan 8.370 nan 0.000 0.417 250 N N -1.638 116.667 118.700 -0.658 0.000 2.714 250 N HA -0.250 4.490 4.740 -0.000 0.000 0.250 250 N C 0.870 176.232 175.510 -0.246 0.000 1.117 250 N CA 0.977 53.614 53.050 -0.689 0.000 0.719 250 N CB -0.976 36.789 38.487 -1.203 0.000 1.081 250 N HN 0.423 nan 8.380 nan 0.000 0.557 251 L N -0.698 120.435 121.223 -0.150 0.000 2.044 251 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 251 L C 1.939 178.772 176.870 -0.060 0.000 1.075 251 L CA 1.617 56.398 54.840 -0.099 0.000 0.747 251 L CB -0.672 41.311 42.059 -0.126 0.000 0.903 251 L HN 0.137 nan 8.230 nan 0.000 0.435 252 V N -0.451 119.440 119.914 -0.038 0.000 2.255 252 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 252 V C 2.370 178.458 176.094 -0.009 0.000 1.051 252 V CA 2.341 64.624 62.300 -0.029 0.000 1.018 252 V CB -0.875 30.938 31.823 -0.016 0.000 0.641 252 V HN 0.505 nan 8.190 nan 0.000 0.445 253 F N 1.089 120.970 119.950 -0.115 0.000 2.126 253 F HA -0.229 4.297 4.527 -0.000 0.000 0.299 253 F C 2.230 177.977 175.800 -0.089 0.000 1.096 253 F CA 2.161 60.100 58.000 -0.100 0.000 1.255 253 F CB -0.171 38.751 39.000 -0.130 0.000 0.997 253 F HN 0.217 nan 8.300 nan 0.000 0.479 254 D N 0.037 120.511 120.400 0.123 0.000 2.183 254 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 254 D C 2.368 178.661 176.300 -0.012 0.000 0.969 254 D CA 0.971 55.010 54.000 0.065 0.000 0.842 254 D CB -0.276 40.543 40.800 0.031 0.000 0.957 254 D HN 0.315 nan 8.370 nan 0.000 0.484 255 L N 0.068 121.272 121.223 -0.032 0.000 2.109 255 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 255 L C 2.432 179.264 176.870 -0.063 0.000 1.086 255 L CA 0.467 55.285 54.840 -0.036 0.000 0.760 255 L CB -0.214 41.827 42.059 -0.031 0.000 0.910 255 L HN -0.074 nan 8.230 nan 0.000 0.437 256 V N 0.023 119.867 119.914 -0.117 0.000 2.358 256 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 256 V C 2.553 178.547 176.094 -0.166 0.000 1.047 256 V CA 1.807 64.013 62.300 -0.157 0.000 1.035 256 V CB -0.497 31.183 31.823 -0.238 0.000 0.658 256 V HN 0.414 nan 8.190 nan 0.000 0.452 257 K N 0.338 120.618 120.400 -0.201 0.000 2.063 257 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 257 K C 2.096 178.660 176.600 -0.061 0.000 1.048 257 K CA 1.718 57.923 56.287 -0.136 0.000 0.928 257 K CB -0.336 32.125 32.500 -0.065 0.000 0.713 257 K HN 0.450 nan 8.250 nan 0.000 0.442 258 A N 0.598 123.395 122.820 -0.039 0.000 2.066 258 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 258 A C 1.307 178.881 177.584 -0.017 0.000 1.157 258 A CA 1.164 53.191 52.037 -0.016 0.000 0.670 258 A CB -0.089 18.910 19.000 -0.003 0.000 0.804 258 A HN 0.378 nan 8.150 nan 0.000 0.453 259 N N -1.104 117.579 118.700 -0.028 0.000 2.171 259 N HA 0.047 4.787 4.740 -0.000 0.000 0.212 259 N C 1.461 176.955 175.510 -0.026 0.000 1.184 259 N CA 0.725 53.764 53.050 -0.018 0.000 0.888 259 N CB 0.615 39.097 38.487 -0.008 0.000 1.038 259 N HN 0.411 nan 8.380 nan 0.000 0.517 260 G N 1.428 110.202 108.800 -0.044 0.000 2.421 260 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 260 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 260 G C 1.761 176.643 174.900 -0.031 0.000 1.143 260 G CA 0.595 45.667 45.100 -0.048 0.000 0.784 260 G HN 0.077 nan 8.290 nan 0.000 0.541 261 K N 0.496 120.882 120.400 -0.024 0.000 2.076 261 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 261 K C 1.563 178.158 176.600 -0.009 0.000 1.051 261 K CA 0.956 57.234 56.287 -0.015 0.000 0.949 261 K CB 0.054 32.547 32.500 -0.011 0.000 0.726 261 K HN 0.414 nan 8.250 nan 0.000 0.443 262 E N -0.545 119.651 120.200 -0.007 0.000 2.702 262 E HA 0.152 4.502 4.350 -0.000 0.000 0.225 262 E C 0.440 177.041 176.600 0.001 0.000 0.942 262 E CA -0.258 56.141 56.400 -0.002 0.000 1.210 262 E CB 1.119 30.819 29.700 -0.000 0.000 1.143 262 E HN 0.144 nan 8.360 nan 0.000 0.544 263 G N 1.167 109.967 108.800 -0.000 0.000 2.580 263 G HA2 0.405 4.365 3.960 -0.000 0.000 0.278 263 G HA3 0.405 4.365 3.960 -0.000 0.000 0.278 263 G C 0.182 175.089 174.900 0.012 0.000 1.212 263 G CA 0.130 45.233 45.100 0.006 0.000 0.939 263 G HN 0.065 nan 8.290 nan 0.000 0.513 264 T N -3.684 110.883 114.554 0.022 0.000 2.831 264 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 264 T C 1.231 175.963 174.700 0.053 0.000 1.070 264 T CA -0.129 61.990 62.100 0.031 0.000 1.010 264 T CB 1.214 70.098 68.868 0.027 0.000 1.264 264 T HN 0.243 nan 8.240 nan 0.000 0.532 265 V N 1.194 121.152 119.914 0.073 0.000 2.282 265 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 265 V C 2.948 179.113 176.094 0.118 0.000 1.057 265 V CA 2.670 65.044 62.300 0.123 0.000 1.032 265 V CB -1.531 30.383 31.823 0.153 0.000 0.645 265 V HN 1.108 nan 8.190 nan 0.000 0.447 266 G N -0.001 108.845 108.800 0.076 0.000 2.442 266 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.219 266 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.219 266 G C 1.842 176.771 174.900 0.048 0.000 1.141 266 G CA 1.415 46.547 45.100 0.054 0.000 0.763 266 G HN 0.666 nan 8.290 nan 0.000 0.554 267 S N 0.069 115.797 115.700 0.047 0.000 2.406 267 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 267 S C 2.270 176.899 174.600 0.049 0.000 1.020 267 S CA 1.147 59.370 58.200 0.039 0.000 0.965 267 S CB -0.283 62.934 63.200 0.028 0.000 0.798 267 S HN 0.096 nan 8.310 nan 0.000 0.488 268 V N 2.437 122.393 119.914 0.069 0.000 2.295 268 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 268 V C 2.471 178.638 176.094 0.122 0.000 1.049 268 V CA 1.870 64.225 62.300 0.092 0.000 1.024 268 V CB -0.849 31.043 31.823 0.114 0.000 0.648 268 V HN 0.476 nan 8.190 nan 0.000 0.447 269 I N 0.622 121.265 120.570 0.122 0.000 2.118 269 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 269 I C 2.701 178.839 176.117 0.036 0.000 1.070 269 I CA 1.819 63.145 61.300 0.042 0.000 1.327 269 I CB -0.654 37.304 38.000 -0.070 0.000 1.034 269 I HN 0.311 nan 8.210 nan 0.000 0.405 270 A N 0.314 123.154 122.820 0.032 0.000 1.908 270 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 270 A C 1.960 179.561 177.584 0.028 0.000 1.181 270 A CA 2.242 54.293 52.037 0.023 0.000 0.627 270 A CB -0.657 18.357 19.000 0.023 0.000 0.818 270 A HN 0.369 nan 8.150 nan 0.000 0.445 271 D N -0.324 120.099 120.400 0.039 0.000 2.117 271 D HA -0.132 4.507 4.640 -0.000 0.000 0.197 271 D C 1.883 178.215 176.300 0.053 0.000 0.987 271 D CA 0.861 54.884 54.000 0.039 0.000 0.829 271 D CB -0.320 40.500 40.800 0.034 0.000 0.961 271 D HN 0.298 nan 8.370 nan 0.000 0.460 272 L N 0.860 122.127 121.223 0.073 0.000 2.056 272 L HA -0.117 4.222 4.340 -0.000 0.000 0.207 272 L C 2.146 179.096 176.870 0.133 0.000 1.078 272 L CA 1.183 56.085 54.840 0.103 0.000 0.749 272 L CB -0.667 41.467 42.059 0.125 0.000 0.901 272 L HN -0.069 nan 8.230 nan 0.000 0.433 273 V N 0.669 120.638 119.914 0.091 0.000 2.287 273 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 273 V C 2.573 178.648 176.094 -0.031 0.000 1.053 273 V CA 1.999 64.311 62.300 0.022 0.000 1.027 273 V CB -0.591 31.179 31.823 -0.088 0.000 0.646 273 V HN 0.476 nan 8.190 nan 0.000 0.447 274 E N -0.068 120.128 120.200 -0.007 0.000 2.058 274 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 274 E C 2.406 179.029 176.600 0.039 0.000 0.997 274 E CA 1.519 57.921 56.400 0.003 0.000 0.801 274 E CB -0.251 29.460 29.700 0.017 0.000 0.746 274 E HN 0.343 nan 8.360 nan 0.000 0.450 275 R N 1.252 121.800 120.500 0.078 0.000 2.081 275 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 275 R C 1.996 178.413 176.300 0.196 0.000 1.131 275 R CA 1.725 57.903 56.100 0.130 0.000 0.960 275 R CB -0.713 29.662 30.300 0.125 0.000 0.856 275 R HN 0.159 nan 8.270 nan 0.000 0.436 276 A N 0.281 123.225 122.820 0.207 0.000 1.933 276 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 276 A C 2.297 179.872 177.584 -0.016 0.000 1.175 276 A CA 1.400 53.508 52.037 0.118 0.000 0.628 276 A CB -0.574 18.549 19.000 0.204 0.000 0.814 276 A HN 0.362 nan 8.150 nan 0.000 0.444 277 L N -0.583 120.621 121.223 -0.032 0.000 2.017 277 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 277 L C 2.738 179.609 176.870 0.002 0.000 1.073 277 L CA 1.923 56.739 54.840 -0.041 0.000 0.745 277 L CB -0.419 41.609 42.059 -0.052 0.000 0.894 277 L HN 0.655 nan 8.230 nan 0.000 0.432 278 E N 0.097 120.314 120.200 0.028 0.000 2.085 278 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 278 E C 1.130 177.759 176.600 0.047 0.000 0.994 278 E CA 1.739 58.164 56.400 0.042 0.000 0.801 278 E CB 0.029 29.762 29.700 0.056 0.000 0.743 278 E HN 0.456 nan 8.360 nan 0.000 0.453 279 D N -0.963 119.474 120.400 0.060 0.000 2.355 279 D HA 0.078 4.718 4.640 -0.000 0.000 0.218 279 D C 1.046 177.344 176.300 -0.003 0.000 1.004 279 D CA 0.996 55.031 54.000 0.058 0.000 0.880 279 D CB 0.550 41.429 40.800 0.132 0.000 0.911 279 D HN 0.433 nan 8.370 nan 0.000 0.528 280 G N 0.212 108.996 108.800 -0.026 0.000 2.141 280 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 280 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 280 G C 1.201 176.051 174.900 -0.082 0.000 0.982 280 G CA 0.418 45.495 45.100 -0.039 0.000 0.662 280 G HN 0.306 nan 8.290 nan 0.000 0.527 281 V N 0.575 120.398 119.914 -0.151 0.000 2.591 281 V HA 0.214 4.334 4.120 -0.000 0.000 0.249 281 V C 1.602 177.614 176.094 -0.137 0.000 1.053 281 V CA 2.039 64.215 62.300 -0.207 0.000 1.068 281 V CB -0.380 31.169 31.823 -0.456 0.000 0.689 281 V HN 0.805 nan 8.190 nan 0.000 0.462 282 I N -1.265 119.223 120.570 -0.137 0.000 3.002 282 I HA 0.717 4.887 4.170 -0.000 0.000 0.310 282 I C -0.848 175.233 176.117 -0.060 0.000 1.087 282 I CA -0.942 60.262 61.300 -0.160 0.000 1.017 282 I CB 2.425 40.222 38.000 -0.338 0.000 1.226 282 I HN 0.113 nan 8.210 nan 0.000 0.443 283 K N 2.402 122.809 120.400 0.011 0.000 2.555 283 K HA 0.545 4.865 4.320 -0.000 0.000 0.279 283 K C -1.770 174.888 176.600 0.095 0.000 0.986 283 K CA -0.884 55.447 56.287 0.072 0.000 0.880 283 K CB 2.185 34.689 32.500 0.007 0.000 1.474 283 K HN 0.464 nan 8.250 nan 0.000 0.433 284 V N 2.100 122.019 119.914 0.008 0.000 2.521 284 V HA -0.013 4.107 4.120 -0.000 0.000 0.286 284 V C 1.421 177.430 176.094 -0.141 0.000 1.034 284 V CA 0.373 62.547 62.300 -0.209 0.000 1.045 284 V CB 0.781 32.454 31.823 -0.250 0.000 0.974 284 V HN 1.017 nan 8.190 nan 0.000 0.480 285 E N 4.172 124.275 120.200 -0.161 0.000 2.201 285 E HA 0.137 4.487 4.350 -0.000 0.000 0.193 285 E C 0.742 177.284 176.600 -0.096 0.000 0.957 285 E CA 0.241 56.580 56.400 -0.102 0.000 0.858 285 E CB 0.513 30.162 29.700 -0.086 0.000 0.816 285 E HN 0.639 nan 8.360 nan 0.000 0.475 286 K N 0.423 120.750 120.400 -0.121 0.000 2.542 286 K HA 0.173 4.493 4.320 -0.000 0.000 0.259 286 K C -1.584 174.955 176.600 -0.102 0.000 0.932 286 K CA -0.649 55.587 56.287 -0.086 0.000 0.820 286 K CB 1.789 34.258 32.500 -0.052 0.000 1.345 286 K HN -0.139 nan 8.250 nan 0.000 0.432 287 E N 4.337 124.496 120.200 -0.069 0.000 2.156 287 E HA 0.267 4.617 4.350 -0.000 0.000 0.279 287 E C -0.077 176.521 176.600 -0.004 0.000 0.965 287 E CA -0.402 55.966 56.400 -0.053 0.000 0.789 287 E CB 1.600 31.268 29.700 -0.053 0.000 1.098 287 E HN 0.481 nan 8.360 nan 0.000 0.397 288 L N 0.654 121.905 121.223 0.047 0.000 2.994 288 L HA 0.322 4.662 4.340 -0.000 0.000 0.198 288 L C 0.707 177.606 176.870 0.048 0.000 1.530 288 L CA -0.632 54.241 54.840 0.055 0.000 1.565 288 L CB 0.208 42.317 42.059 0.084 0.000 2.470 288 L HN 0.308 nan 8.230 nan 0.000 0.564 289 T N 0.737 115.316 114.554 0.042 0.000 2.738 289 T HA 0.064 4.414 4.350 -0.000 0.000 0.294 289 T C -0.599 174.143 174.700 0.069 0.000 0.914 289 T CA -0.179 61.942 62.100 0.036 0.000 1.052 289 T CB -0.239 68.637 68.868 0.013 0.000 0.897 289 T HN 0.495 nan 8.240 nan 0.000 0.522 290 D N 2.112 122.548 120.400 0.059 0.000 2.686 290 D HA -0.220 4.420 4.640 -0.000 0.000 0.235 290 D C -0.554 175.831 176.300 0.143 0.000 1.160 290 D CA 1.123 55.164 54.000 0.068 0.000 0.645 290 D CB -1.120 39.713 40.800 0.055 0.000 1.039 290 D HN 0.751 nan 8.370 nan 0.000 0.423 291 Y N -0.559 119.721 120.300 -0.034 0.000 2.333 291 Y HA 0.260 4.810 4.550 -0.000 0.000 0.319 291 Y C -1.052 174.793 175.900 -0.092 0.000 1.200 291 Y CA -0.946 57.132 58.100 -0.037 0.000 1.084 291 Y CB 1.131 39.581 38.460 -0.016 0.000 1.268 291 Y HN -0.241 nan 8.280 nan 0.000 0.422 292 K N 5.325 125.411 120.400 -0.522 0.000 2.227 292 K HA 0.587 4.907 4.320 -0.000 0.000 0.280 292 K C -1.138 175.040 176.600 -0.702 0.000 1.041 292 K CA -0.869 55.082 56.287 -0.560 0.000 0.905 292 K CB 1.777 33.869 32.500 -0.679 0.000 1.068 292 K HN 0.369 nan 8.250 nan 0.000 0.470 293 V N 4.628 124.307 119.914 -0.392 0.000 2.383 293 V HA 0.184 4.303 4.120 -0.000 0.000 0.275 293 V C -0.551 175.316 176.094 -0.377 0.000 1.036 293 V CA -0.753 61.410 62.300 -0.229 0.000 0.889 293 V CB -0.202 31.600 31.823 -0.035 0.000 0.985 293 V HN 0.559 nan 8.190 nan 0.000 0.459 294 Y N 2.675 122.872 120.300 -0.171 0.000 2.320 294 Y HA 0.674 5.223 4.550 -0.000 0.000 0.324 294 Y C 0.963 176.729 175.900 -0.223 0.000 1.190 294 Y CA 0.220 58.189 58.100 -0.218 0.000 1.215 294 Y CB 1.677 39.953 38.460 -0.307 0.000 1.221 294 Y HN 0.737 nan 8.280 nan 0.000 0.486 295 G N -0.024 108.744 108.800 -0.053 0.000 2.714 295 G HA2 0.572 4.532 3.960 -0.000 0.000 0.292 295 G HA3 0.572 4.532 3.960 -0.000 0.000 0.292 295 G C -1.418 173.405 174.900 -0.129 0.000 1.308 295 G CA -0.755 44.284 45.100 -0.102 0.000 0.964 295 G HN 0.507 nan 8.290 nan 0.000 0.484 296 T N -1.122 113.363 114.554 -0.115 0.000 2.923 296 T HA 0.397 4.747 4.350 -0.000 0.000 0.311 296 T C -0.832 173.843 174.700 -0.042 0.000 1.183 296 T CA -0.613 61.431 62.100 -0.094 0.000 1.020 296 T CB 1.750 70.548 68.868 -0.116 0.000 1.165 296 T HN 0.350 nan 8.240 nan 0.000 0.482 297 D N 2.283 122.666 120.400 -0.029 0.000 2.340 297 D HA 0.142 4.781 4.640 -0.000 0.000 0.217 297 D C -0.285 176.019 176.300 0.005 0.000 1.081 297 D CA 0.079 54.073 54.000 -0.011 0.000 0.842 297 D CB 0.591 41.385 40.800 -0.010 0.000 0.934 297 D HN 0.457 nan 8.370 nan 0.000 0.511 298 D N 0.824 121.233 120.400 0.014 0.000 2.472 298 D HA 0.118 4.758 4.640 -0.000 0.000 0.248 298 D C 1.142 177.490 176.300 0.080 0.000 1.271 298 D CA -0.349 53.671 54.000 0.033 0.000 0.888 298 D CB 0.391 41.196 40.800 0.008 0.000 1.337 298 D HN -0.108 nan 8.370 nan 0.000 0.526 299 L N 1.383 122.679 121.223 0.122 0.000 2.079 299 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 299 L C 2.412 179.395 176.870 0.189 0.000 1.081 299 L CA 1.698 56.673 54.840 0.226 0.000 0.752 299 L CB -0.132 42.101 42.059 0.290 0.000 0.896 299 L HN 0.404 nan 8.230 nan 0.000 0.433 300 A N -0.889 122.002 122.820 0.119 0.000 1.930 300 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 300 A C 2.193 179.777 177.584 0.001 0.000 1.175 300 A CA 1.868 53.938 52.037 0.055 0.000 0.627 300 A CB -0.399 18.625 19.000 0.040 0.000 0.815 300 A HN 0.366 nan 8.150 nan 0.000 0.443 301 M N -1.002 118.601 119.600 0.005 0.000 2.156 301 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 301 M C 1.914 178.169 176.300 -0.076 0.000 1.067 301 M CA 1.359 56.626 55.300 -0.056 0.000 1.131 301 M CB -0.549 31.994 32.600 -0.094 0.000 1.368 301 M HN 0.698 nan 8.290 nan 0.000 0.416 302 W N 0.697 121.891 121.300 -0.176 0.000 2.335 302 W HA -0.323 4.337 4.660 -0.000 0.000 0.311 302 W C 1.766 178.218 176.519 -0.112 0.000 1.213 302 W CA 1.979 59.227 57.345 -0.161 0.000 1.274 302 W CB -0.816 28.572 29.460 -0.121 0.000 1.148 302 W HN 0.429 nan 8.180 nan 0.000 0.498 303 N N 0.965 119.423 118.700 -0.403 0.000 2.104 303 N HA -0.187 4.552 4.740 -0.000 0.000 0.190 303 N C 2.022 177.259 175.510 -0.454 0.000 1.024 303 N CA 2.859 55.545 53.050 -0.606 0.000 0.853 303 N CB -0.744 37.424 38.487 -0.531 0.000 1.008 303 N HN 0.140 nan 8.380 nan 0.000 0.424 304 A N -0.603 122.077 122.820 -0.234 0.000 1.877 304 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 304 A C 1.978 179.468 177.584 -0.158 0.000 1.186 304 A CA 1.241 53.215 52.037 -0.105 0.000 0.620 304 A CB -1.194 17.765 19.000 -0.068 0.000 0.822 304 A HN 0.460 nan 8.150 nan 0.000 0.443 305 Y N -0.023 120.012 120.300 -0.442 0.000 2.128 305 Y HA -0.154 4.396 4.550 -0.000 0.000 0.284 305 Y C 2.986 178.663 175.900 -0.372 0.000 1.154 305 Y CA 0.831 58.706 58.100 -0.374 0.000 1.149 305 Y CB -0.849 37.441 38.460 -0.283 0.000 0.976 305 Y HN 0.331 nan 8.280 nan 0.000 0.505 306 A N -0.214 122.305 122.820 -0.502 0.000 1.933 306 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 306 A C 2.467 179.925 177.584 -0.210 0.000 1.175 306 A CA 1.930 53.687 52.037 -0.468 0.000 0.628 306 A CB -1.253 17.199 19.000 -0.915 0.000 0.814 306 A HN 0.412 nan 8.150 nan 0.000 0.444 307 A N -0.188 122.491 122.820 -0.236 0.000 1.933 307 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 307 A C 2.492 180.002 177.584 -0.123 0.000 1.175 307 A CA 2.014 53.971 52.037 -0.133 0.000 0.628 307 A CB -0.966 18.049 19.000 0.026 0.000 0.814 307 A HN 1.051 nan 8.150 nan 0.000 0.444 308 A N -0.363 122.399 122.820 -0.096 0.000 1.902 308 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 308 A C 2.436 179.938 177.584 -0.137 0.000 1.181 308 A CA 1.968 53.953 52.037 -0.086 0.000 0.623 308 A CB -1.452 17.506 19.000 -0.070 0.000 0.818 308 A HN 0.744 nan 8.150 nan 0.000 0.443 309 G N -0.075 108.646 108.800 -0.132 0.000 2.446 309 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 309 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 309 G C 1.507 176.114 174.900 -0.488 0.000 1.168 309 G CA 1.294 46.332 45.100 -0.103 0.000 0.771 309 G HN 0.530 nan 8.290 nan 0.000 0.551 310 L N 0.093 120.761 121.223 -0.924 0.000 2.012 310 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 310 L C 2.708 179.289 176.870 -0.482 0.000 1.073 310 L CA 2.608 56.768 54.840 -1.133 0.000 0.748 310 L CB -0.449 41.153 42.059 -0.763 0.000 0.891 310 L HN 0.284 nan 8.230 nan 0.000 0.431 311 M N -0.218 119.215 119.600 -0.278 0.000 2.080 311 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 311 M C 2.203 178.423 176.300 -0.132 0.000 1.068 311 M CA 2.228 57.436 55.300 -0.154 0.000 1.109 311 M CB -0.811 31.730 32.600 -0.098 0.000 1.342 311 M HN 0.326 nan 8.290 nan 0.000 0.405 312 A N -0.345 122.393 122.820 -0.138 0.000 1.902 312 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 312 A C 2.391 179.926 177.584 -0.082 0.000 1.181 312 A CA 2.147 54.125 52.037 -0.099 0.000 0.623 312 A CB -1.501 17.451 19.000 -0.080 0.000 0.818 312 A HN 0.671 nan 8.150 nan 0.000 0.443 313 A N -0.917 121.841 122.820 -0.103 0.000 1.908 313 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 313 A C 2.300 179.866 177.584 -0.030 0.000 1.181 313 A CA 2.389 54.406 52.037 -0.034 0.000 0.627 313 A CB -1.318 17.691 19.000 0.014 0.000 0.818 313 A HN 0.445 nan 8.150 nan 0.000 0.445 314 T N -0.009 114.505 114.554 -0.066 0.000 2.708 314 T HA -0.166 4.183 4.350 -0.000 0.000 0.266 314 T C 1.939 176.627 174.700 -0.020 0.000 1.037 314 T CA 1.854 63.937 62.100 -0.028 0.000 1.146 314 T CB -0.314 68.533 68.868 -0.035 0.000 0.865 314 T HN 0.463 nan 8.240 nan 0.000 0.435 315 M N 0.432 120.009 119.600 -0.039 0.000 2.117 315 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 315 M C 2.426 178.705 176.300 -0.034 0.000 1.065 315 M CA 1.253 56.529 55.300 -0.040 0.000 1.114 315 M CB -0.482 32.081 32.600 -0.063 0.000 1.361 315 M HN 0.090 nan 8.290 nan 0.000 0.408 316 V N 0.430 120.325 119.914 -0.032 0.000 2.307 316 V HA -0.234 3.885 4.120 -0.000 0.000 0.245 316 V C 2.054 178.146 176.094 -0.004 0.000 1.045 316 V CA 1.968 64.256 62.300 -0.021 0.000 1.024 316 V CB -0.788 31.027 31.823 -0.013 0.000 0.651 316 V HN 0.486 nan 8.190 nan 0.000 0.449 317 N N 0.021 118.726 118.700 0.008 0.000 2.092 317 N HA -0.141 4.599 4.740 -0.000 0.000 0.189 317 N C 1.871 177.391 175.510 0.018 0.000 1.040 317 N CA 1.452 54.514 53.050 0.020 0.000 0.845 317 N CB -0.171 38.339 38.487 0.038 0.000 1.017 317 N HN 0.319 nan 8.380 nan 0.000 0.426 318 Q N -0.426 119.385 119.800 0.018 0.000 2.230 318 Q HA 0.201 4.541 4.340 -0.000 0.000 0.202 318 Q C 1.903 177.910 176.000 0.011 0.000 0.963 318 Q CA 1.212 57.027 55.803 0.020 0.000 0.866 318 Q CB -0.781 27.973 28.738 0.027 0.000 0.931 318 Q HN 0.475 nan 8.270 nan 0.000 0.452 319 G N 0.176 108.977 108.800 0.001 0.000 2.418 319 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 319 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 319 G C 1.449 176.346 174.900 -0.004 0.000 1.158 319 G CA 0.908 46.004 45.100 -0.006 0.000 0.771 319 G HN 0.458 nan 8.290 nan 0.000 0.545 320 A N 0.995 123.813 122.820 -0.002 0.000 1.930 320 A HA 0.354 4.674 4.320 -0.000 0.000 0.217 320 A C 2.715 180.302 177.584 0.004 0.000 1.175 320 A CA 2.053 54.090 52.037 -0.001 0.000 0.627 320 A CB -0.588 18.412 19.000 0.000 0.000 0.815 320 A HN 0.771 nan 8.150 nan 0.000 0.443 321 A N -1.666 121.159 122.820 0.008 0.000 2.119 321 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 321 A C 1.151 178.742 177.584 0.011 0.000 1.152 321 A CA 0.616 52.660 52.037 0.011 0.000 0.708 321 A CB -0.209 18.802 19.000 0.017 0.000 0.805 321 A HN 0.361 nan 8.150 nan 0.000 0.460 322 R N -1.925 118.581 120.500 0.010 0.000 3.405 322 R HA -0.212 4.128 4.340 -0.000 0.000 0.258 322 R C -0.109 176.201 176.300 0.016 0.000 1.030 322 R CA 0.956 57.062 56.100 0.011 0.000 0.691 322 R CB -2.799 27.506 30.300 0.008 0.000 1.093 322 R HN 1.215 nan 8.270 nan 0.000 0.448 323 A N -1.323 121.509 122.820 0.020 0.000 2.456 323 A HA 0.727 5.047 4.320 -0.000 0.000 0.288 323 A C 0.656 178.259 177.584 0.032 0.000 1.042 323 A CA 0.089 52.140 52.037 0.024 0.000 0.738 323 A CB 1.570 20.583 19.000 0.023 0.000 1.266 323 A HN 0.208 nan 8.150 nan 0.000 0.407 324 A N 1.718 124.562 122.820 0.039 0.000 2.067 324 A HA -0.027 4.292 4.320 -0.000 0.000 0.217 324 A C 1.895 179.510 177.584 0.052 0.000 1.156 324 A CA 1.422 53.491 52.037 0.053 0.000 0.683 324 A CB -0.443 18.599 19.000 0.070 0.000 0.808 324 A HN 1.039 nan 8.150 nan 0.000 0.455 325 Q N -0.499 119.321 119.800 0.033 0.000 2.152 325 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 325 Q C 1.700 177.713 176.000 0.021 0.000 0.985 325 Q CA 1.782 57.586 55.803 0.002 0.000 0.863 325 Q CB -0.931 27.797 28.738 -0.017 0.000 0.904 325 Q HN 0.403 nan 8.270 nan 0.000 0.422 326 G N 1.049 109.877 108.800 0.047 0.000 2.679 326 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.212 326 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.212 326 G C 1.337 176.259 174.900 0.037 0.000 1.137 326 G CA 0.423 45.553 45.100 0.051 0.000 0.787 326 G HN 0.281 nan 8.290 nan 0.000 0.534 327 V N 1.863 121.801 119.914 0.041 0.000 2.469 327 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 327 V C 3.083 179.217 176.094 0.065 0.000 1.064 327 V CA 2.932 65.279 62.300 0.080 0.000 1.066 327 V CB -0.404 31.509 31.823 0.149 0.000 0.667 327 V HN 0.562 nan 8.190 nan 0.000 0.461 328 S N -1.129 114.484 115.700 -0.144 0.000 2.368 328 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 328 S C 2.189 176.750 174.600 -0.065 0.000 1.030 328 S CA 1.875 59.896 58.200 -0.298 0.000 0.999 328 S CB -0.858 61.851 63.200 -0.819 0.000 0.844 328 S HN 0.602 nan 8.310 nan 0.000 0.459 329 S N 1.485 117.183 115.700 -0.003 0.000 2.359 329 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 329 S C 2.006 176.712 174.600 0.176 0.000 1.035 329 S CA 1.985 60.263 58.200 0.131 0.000 1.018 329 S CB -1.259 62.020 63.200 0.133 0.000 0.876 329 S HN 0.744 nan 8.310 nan 0.000 0.448 330 T N 2.838 117.469 114.554 0.127 0.000 2.684 330 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 330 T C 1.753 176.526 174.700 0.121 0.000 1.036 330 T CA 1.520 63.702 62.100 0.137 0.000 1.148 330 T CB -0.506 68.415 68.868 0.088 0.000 0.863 330 T HN 0.315 nan 8.240 nan 0.000 0.436 331 L N 0.161 121.433 121.223 0.081 0.000 2.127 331 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 331 L C 2.398 179.283 176.870 0.025 0.000 1.089 331 L CA 0.983 55.863 54.840 0.067 0.000 0.757 331 L CB -0.450 41.674 42.059 0.108 0.000 0.899 331 L HN 0.260 nan 8.230 nan 0.000 0.434 332 L N -1.645 119.535 121.223 -0.071 0.000 2.022 332 L HA -0.192 4.147 4.340 -0.000 0.000 0.204 332 L C 2.388 179.044 176.870 -0.357 0.000 1.076 332 L CA 1.321 55.974 54.840 -0.311 0.000 0.749 332 L CB -0.232 41.476 42.059 -0.584 0.000 0.903 332 L HN 0.105 nan 8.230 nan 0.000 0.439 333 Y N -2.062 118.292 120.300 0.090 0.000 2.457 333 Y HA -0.250 4.300 4.550 -0.000 0.000 0.292 333 Y C 2.259 178.223 175.900 0.107 0.000 1.125 333 Y CA 1.161 59.312 58.100 0.085 0.000 1.254 333 Y CB -0.443 38.051 38.460 0.057 0.000 1.012 333 Y HN 0.244 nan 8.280 nan 0.000 0.555 334 Y N 1.507 121.870 120.300 0.105 0.000 2.114 334 Y HA -0.349 4.201 4.550 -0.000 0.000 0.282 334 Y C 2.068 177.996 175.900 0.047 0.000 1.165 334 Y CA 1.974 60.114 58.100 0.066 0.000 1.148 334 Y CB -0.423 38.053 38.460 0.028 0.000 0.972 334 Y HN 0.088 nan 8.280 nan 0.000 0.504 335 N N 0.140 118.932 118.700 0.153 0.000 2.171 335 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 335 N C 1.517 177.031 175.510 0.006 0.000 1.021 335 N CA 1.555 54.634 53.050 0.048 0.000 0.854 335 N CB -0.555 37.972 38.487 0.067 0.000 0.994 335 N HN 0.561 nan 8.380 nan 0.000 0.426 336 D N 1.061 121.486 120.400 0.042 0.000 2.092 336 D HA -0.078 4.562 4.640 -0.000 0.000 0.193 336 D C 2.213 178.651 176.300 0.230 0.000 0.994 336 D CA 0.857 54.942 54.000 0.143 0.000 0.828 336 D CB -0.021 40.871 40.800 0.153 0.000 0.963 336 D HN 0.083 nan 8.370 nan 0.000 0.450 337 L N 0.262 121.593 121.223 0.180 0.000 2.012 337 L HA -0.142 4.197 4.340 -0.000 0.000 0.210 337 L C 2.662 179.578 176.870 0.077 0.000 1.073 337 L CA 0.867 55.799 54.840 0.152 0.000 0.748 337 L CB -0.424 41.688 42.059 0.089 0.000 0.891 337 L HN 0.247 nan 8.230 nan 0.000 0.431 338 I N -0.382 120.142 120.570 -0.077 0.000 2.361 338 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 338 I C 2.364 178.490 176.117 0.015 0.000 1.133 338 I CA 1.273 62.523 61.300 -0.083 0.000 1.413 338 I CB 0.053 37.900 38.000 -0.254 0.000 1.073 338 I HN 0.324 nan 8.210 nan 0.000 0.424 339 E N 0.055 120.237 120.200 -0.031 0.000 2.072 339 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 339 E C 1.946 178.404 176.600 -0.237 0.000 0.985 339 E CA 1.380 57.683 56.400 -0.162 0.000 0.801 339 E CB -0.127 29.372 29.700 -0.335 0.000 0.750 339 E HN 0.493 nan 8.360 nan 0.000 0.452 340 F N 0.631 120.640 119.950 0.098 0.000 2.558 340 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 340 F C 2.313 178.238 175.800 0.209 0.000 1.119 340 F CA 0.500 58.581 58.000 0.136 0.000 1.451 340 F CB 0.202 39.256 39.000 0.090 0.000 1.091 340 F HN -0.040 nan 8.300 nan 0.000 0.563 341 E N 0.398 120.749 120.200 0.252 0.000 2.208 341 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 341 E C 1.931 178.604 176.600 0.122 0.000 0.988 341 E CA 1.939 58.441 56.400 0.170 0.000 0.828 341 E CB -0.112 29.639 29.700 0.084 0.000 0.763 341 E HN 0.367 nan 8.360 nan 0.000 0.478 342 T N -5.905 108.720 114.554 0.118 0.000 3.010 342 T HA 0.332 4.681 4.350 -0.000 0.000 0.252 342 T C 1.575 176.343 174.700 0.113 0.000 0.963 342 T CA 0.409 62.573 62.100 0.107 0.000 0.952 342 T CB 0.367 69.185 68.868 -0.083 0.000 1.182 342 T HN 0.291 nan 8.240 nan 0.000 0.495 343 G N 1.601 110.450 108.800 0.082 0.000 2.159 343 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.256 343 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.256 343 G C -0.154 174.719 174.900 -0.045 0.000 0.977 343 G CA 0.340 45.462 45.100 0.037 0.000 0.652 343 G HN 0.667 nan 8.290 nan 0.000 0.531 344 L N 1.506 122.680 121.223 -0.081 0.000 2.330 344 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 344 L C -1.659 175.262 176.870 0.084 0.000 1.013 344 L CA -2.548 52.233 54.840 -0.099 0.000 0.816 344 L CB 1.915 43.684 42.059 -0.484 0.000 1.287 344 L HN -0.092 nan 8.230 nan 0.000 0.435 345 P HA 0.064 nan 4.420 nan 0.000 0.271 345 P C -0.525 176.927 177.300 0.254 0.000 1.218 345 P CA -0.299 62.935 63.100 0.224 0.000 0.780 345 P CB 1.022 32.936 31.700 0.356 0.000 0.901 346 S N 1.702 117.459 115.700 0.094 0.000 2.633 346 S HA 0.186 4.656 4.470 -0.000 0.000 0.257 346 S C 0.467 174.957 174.600 -0.184 0.000 1.265 346 S CA -0.768 57.430 58.200 -0.003 0.000 0.980 346 S CB -0.297 62.897 63.200 -0.010 0.000 1.017 346 S HN 0.276 nan 8.310 nan 0.000 0.577 347 V N 2.026 121.800 119.914 -0.233 0.000 2.585 347 V HA 0.149 4.268 4.120 -0.000 0.000 0.296 347 V C 0.670 176.448 176.094 -0.527 0.000 1.035 347 V CA 0.982 63.013 62.300 -0.449 0.000 1.084 347 V CB -0.237 31.390 31.823 -0.328 0.000 0.953 347 V HN 1.065 nan 8.190 nan 0.000 0.483 348 D N 3.888 123.763 120.400 -0.874 0.000 2.981 348 D HA -0.268 4.372 4.640 -0.000 0.000 0.223 348 D C 0.241 176.349 176.300 -0.321 0.000 1.151 348 D CA 0.919 54.505 54.000 -0.691 0.000 0.827 348 D CB -1.276 39.280 40.800 -0.406 0.000 1.101 348 D HN 0.693 nan 8.370 nan 0.000 0.426 349 F N -2.338 117.525 119.950 -0.146 0.000 3.090 349 F HA -0.230 4.297 4.527 -0.000 0.000 0.282 349 F C 1.767 177.540 175.800 -0.044 0.000 0.923 349 F CA 1.231 59.194 58.000 -0.061 0.000 0.977 349 F CB -1.533 37.447 39.000 -0.034 0.000 0.954 349 F HN 0.383 nan 8.300 nan 0.000 0.695 350 G N -0.961 107.868 108.800 0.048 0.000 2.232 350 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.226 350 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.226 350 G C 1.037 175.950 174.900 0.021 0.000 0.996 350 G CA 0.222 45.342 45.100 0.034 0.000 0.626 350 G HN 0.456 nan 8.290 nan 0.000 0.509 351 K N 0.368 120.781 120.400 0.022 0.000 2.217 351 K HA 0.218 4.538 4.320 -0.000 0.000 0.202 351 K C 2.417 179.045 176.600 0.046 0.000 1.051 351 K CA 1.272 57.586 56.287 0.045 0.000 0.952 351 K CB -0.009 32.534 32.500 0.072 0.000 0.736 351 K HN 0.344 nan 8.250 nan 0.000 0.453 352 V N 1.612 121.530 119.914 0.008 0.000 2.307 352 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 352 V C 2.287 178.399 176.094 0.029 0.000 1.045 352 V CA 1.730 64.047 62.300 0.029 0.000 1.024 352 V CB -0.382 31.445 31.823 0.007 0.000 0.651 352 V HN 0.365 nan 8.190 nan 0.000 0.449 353 E N 0.335 120.538 120.200 0.005 0.000 2.049 353 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 353 E C 2.279 178.871 176.600 -0.014 0.000 1.007 353 E CA 1.692 58.080 56.400 -0.020 0.000 0.809 353 E CB -0.538 29.145 29.700 -0.028 0.000 0.749 353 E HN 0.584 nan 8.360 nan 0.000 0.450 354 G N -0.376 108.424 108.800 0.001 0.000 2.446 354 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 354 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 354 G C 1.621 176.531 174.900 0.017 0.000 1.168 354 G CA 1.422 46.518 45.100 -0.007 0.000 0.771 354 G HN 0.290 nan 8.290 nan 0.000 0.551 355 T N 1.706 116.302 114.554 0.070 0.000 2.699 355 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 355 T C 2.763 177.561 174.700 0.164 0.000 1.036 355 T CA 1.674 63.862 62.100 0.146 0.000 1.147 355 T CB -0.376 68.588 68.868 0.160 0.000 0.862 355 T HN 0.401 nan 8.240 nan 0.000 0.446 356 A N 0.840 123.734 122.820 0.125 0.000 1.930 356 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 356 A C 2.584 180.217 177.584 0.082 0.000 1.175 356 A CA 1.128 53.249 52.037 0.141 0.000 0.627 356 A CB -0.931 18.096 19.000 0.045 0.000 0.815 356 A HN 0.354 nan 8.150 nan 0.000 0.443 357 V N -0.054 119.880 119.914 0.034 0.000 2.233 357 V HA -0.239 3.880 4.120 -0.000 0.000 0.247 357 V C 2.818 178.981 176.094 0.114 0.000 1.050 357 V CA 2.251 64.564 62.300 0.022 0.000 1.010 357 V CB -1.437 30.377 31.823 -0.017 0.000 0.637 357 V HN 0.597 nan 8.190 nan 0.000 0.444 358 G N -1.639 107.265 108.800 0.173 0.000 2.408 358 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 358 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 358 G C 1.629 176.813 174.900 0.472 0.000 1.150 358 G CA 0.798 46.111 45.100 0.354 0.000 0.776 358 G HN 0.526 nan 8.290 nan 0.000 0.542 359 F N 1.995 122.024 119.950 0.132 0.000 2.134 359 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 359 F C 2.869 178.697 175.800 0.046 0.000 1.097 359 F CA 1.453 59.424 58.000 -0.048 0.000 1.264 359 F CB 0.094 38.953 39.000 -0.235 0.000 1.001 359 F HN 0.173 nan 8.300 nan 0.000 0.479 360 S N 1.115 116.780 115.700 -0.058 0.000 2.359 360 S HA -0.273 4.196 4.470 -0.000 0.000 0.223 360 S C 1.657 176.368 174.600 0.185 0.000 1.039 360 S CA 1.687 59.861 58.200 -0.044 0.000 1.042 360 S CB -1.041 62.123 63.200 -0.061 0.000 0.915 360 S HN 0.567 nan 8.310 nan 0.000 0.439 361 F N 1.711 121.676 119.950 0.025 0.000 2.065 361 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 361 F C 1.449 177.250 175.800 0.002 0.000 1.112 361 F CA 1.158 59.137 58.000 -0.035 0.000 1.212 361 F CB -0.632 38.267 39.000 -0.169 0.000 0.975 361 F HN 0.166 nan 8.300 nan 0.000 0.476 362 F N 0.088 120.056 119.950 0.030 0.000 2.725 362 F HA 0.078 4.605 4.527 -0.000 0.000 0.303 362 F C 1.580 177.484 175.800 0.173 0.000 1.167 362 F CA 0.437 58.437 58.000 -0.001 0.000 1.403 362 F CB -0.324 38.806 39.000 0.216 0.000 1.077 362 F HN 0.101 nan 8.300 nan 0.000 0.537 363 S N -2.709 113.113 115.700 0.203 0.000 2.819 363 S HA 0.160 4.630 4.470 -0.000 0.000 0.249 363 S C 0.000 174.456 174.600 -0.240 0.000 1.030 363 S CA -0.263 57.963 58.200 0.044 0.000 1.052 363 S CB -0.389 62.743 63.200 -0.113 0.000 1.017 363 S HN 0.384 nan 8.310 nan 0.000 0.576 364 H N 1.635 120.689 119.070 -0.026 0.000 2.885 364 H HA 0.503 5.059 4.556 -0.000 0.000 0.237 364 H C -0.002 175.297 175.328 -0.048 0.000 1.229 364 H CA 0.028 56.062 56.048 -0.023 0.000 0.947 364 H CB 0.622 30.379 29.762 -0.009 0.000 2.223 364 H HN 0.457 nan 8.280 nan 0.000 0.628 365 S N -0.378 115.300 115.700 -0.036 0.000 2.671 365 S HA 0.304 4.774 4.470 -0.000 0.000 0.277 365 S C 0.841 175.339 174.600 -0.169 0.000 1.165 365 S CA -0.893 57.237 58.200 -0.117 0.000 0.822 365 S CB 0.821 63.844 63.200 -0.295 0.000 1.150 365 S HN 0.265 nan 8.310 nan 0.000 0.479 366 I N -1.915 118.468 120.570 -0.312 0.000 3.111 366 I HA 0.175 4.345 4.170 -0.000 0.000 0.272 366 I C 1.139 177.063 176.117 -0.321 0.000 1.268 366 I CA 0.580 61.664 61.300 -0.359 0.000 1.467 366 I CB -0.522 37.179 38.000 -0.499 0.000 1.087 366 I HN 0.636 nan 8.210 nan 0.000 0.467 367 Y N 2.246 122.502 120.300 -0.074 0.000 2.517 367 Y HA 0.478 5.028 4.550 -0.000 0.000 0.281 367 Y C 1.517 177.547 175.900 0.218 0.000 1.125 367 Y CA 0.479 58.618 58.100 0.064 0.000 1.283 367 Y CB 0.354 38.840 38.460 0.043 0.000 1.042 367 Y HN 0.385 nan 8.280 nan 0.000 0.547 368 G N -1.939 107.071 108.800 0.349 0.000 2.367 368 G HA2 0.378 4.338 3.960 -0.000 0.000 0.272 368 G HA3 0.378 4.338 3.960 -0.000 0.000 0.272 368 G C 0.165 175.248 174.900 0.304 0.000 1.271 368 G CA -0.237 45.040 45.100 0.294 0.000 0.893 368 G HN 0.559 nan 8.290 nan 0.000 0.485 369 G N -0.927 107.978 108.800 0.175 0.000 2.622 369 G HA2 0.444 4.403 3.960 -0.000 0.000 0.307 369 G HA3 0.444 4.403 3.960 -0.000 0.000 0.307 369 G C 1.523 176.375 174.900 -0.080 0.000 1.226 369 G CA 1.953 47.103 45.100 0.083 0.000 0.997 369 G HN 3.001 nan 8.290 nan 0.000 0.551 370 G N -2.542 106.302 108.800 0.074 0.000 2.356 370 G HA2 0.628 4.587 3.960 -0.000 0.000 0.266 370 G HA3 0.628 4.587 3.960 -0.000 0.000 0.266 370 G C 0.428 175.432 174.900 0.173 0.000 1.312 370 G CA 0.697 45.788 45.100 -0.014 0.000 0.922 370 G HN 2.242 nan 8.290 nan 0.000 0.480 371 G N -0.249 108.630 108.800 0.132 0.000 2.667 371 G HA2 0.481 4.441 3.960 -0.000 0.000 0.250 371 G HA3 0.481 4.441 3.960 -0.000 0.000 0.250 371 G C -0.901 174.229 174.900 0.383 0.000 1.212 371 G CA -0.016 45.206 45.100 0.204 0.000 0.874 371 G HN 0.426 nan 8.290 nan 0.000 0.561 372 P HA -0.076 nan 4.420 nan 0.000 0.218 372 P C 1.876 179.390 177.300 0.358 0.000 1.148 372 P CA 1.648 65.038 63.100 0.484 0.000 0.822 372 P CB 0.133 32.025 31.700 0.319 0.000 0.784 373 G N -0.132 108.792 108.800 0.207 0.000 2.650 373 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.214 373 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.214 373 G C 1.116 176.026 174.900 0.016 0.000 1.136 373 G CA 0.362 45.520 45.100 0.098 0.000 0.789 373 G HN 0.344 nan 8.290 nan 0.000 0.536 374 I N -2.999 117.555 120.570 -0.027 0.000 3.793 374 I HA 0.442 4.612 4.170 -0.000 0.000 0.315 374 I C 0.394 176.322 176.117 -0.315 0.000 1.275 374 I CA -1.568 59.606 61.300 -0.211 0.000 1.214 374 I CB -0.605 37.220 38.000 -0.292 0.000 1.018 374 I HN -0.134 nan 8.210 nan 0.000 0.439 375 F N 2.755 122.614 119.950 -0.152 0.000 2.352 375 F HA 0.495 5.022 4.527 0.000 0.000 0.304 375 F C 0.699 176.401 175.800 -0.162 0.000 1.215 375 F CA -0.082 57.771 58.000 -0.246 0.000 1.121 375 F CB 0.294 39.028 39.000 -0.442 0.000 1.329 375 F HN 0.336 nan 8.300 nan 0.000 0.528 376 N N -2.381 116.367 118.700 0.080 0.000 3.533 376 N HA 0.283 5.023 4.740 -0.000 0.000 0.229 376 N C -0.088 175.436 175.510 0.023 0.000 1.418 376 N CA -0.427 52.630 53.050 0.010 0.000 0.880 376 N CB 0.535 39.013 38.487 -0.016 0.000 1.415 376 N HN 0.535 nan 8.380 nan 0.000 0.491 377 G N -0.835 107.955 108.800 -0.016 0.000 2.598 377 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 377 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 377 G C 0.796 175.741 174.900 0.075 0.000 1.131 377 G CA 0.824 45.913 45.100 -0.018 0.000 0.785 377 G HN 0.694 nan 8.290 nan 0.000 0.539 378 N N -0.618 118.148 118.700 0.110 0.000 2.353 378 N HA -0.031 4.709 4.740 -0.000 0.000 0.185 378 N C 0.569 176.122 175.510 0.072 0.000 1.098 378 N CA -0.356 52.801 53.050 0.179 0.000 0.872 378 N CB -0.137 38.429 38.487 0.131 0.000 0.970 378 N HN 0.238 nan 8.380 nan 0.000 0.467 379 H N 0.541 119.606 119.070 -0.009 0.000 2.815 379 H HA -0.018 4.538 4.556 -0.000 0.000 0.350 379 H C 1.280 176.587 175.328 -0.034 0.000 1.080 379 H CA 0.073 56.104 56.048 -0.028 0.000 1.433 379 H CB 0.874 30.655 29.762 0.031 0.000 1.432 379 H HN 0.102 nan 8.280 nan 0.000 0.592 380 I N 5.154 125.723 120.570 -0.001 0.000 2.335 380 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 380 I C 2.029 178.281 176.117 0.224 0.000 1.129 380 I CA 1.083 62.406 61.300 0.038 0.000 1.402 380 I CB -0.312 37.662 38.000 -0.043 0.000 1.069 380 I HN 0.481 nan 8.210 nan 0.000 0.424 381 V N 0.214 120.377 119.914 0.414 0.000 2.548 381 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 381 V C 1.836 178.125 176.094 0.326 0.000 1.055 381 V CA 2.052 64.574 62.300 0.370 0.000 1.065 381 V CB -1.275 30.750 31.823 0.337 0.000 0.681 381 V HN 0.683 nan 8.190 nan 0.000 0.462 382 T N -1.714 112.937 114.554 0.162 0.000 3.228 382 T HA 0.159 4.509 4.350 -0.000 0.000 0.278 382 T C 1.314 175.985 174.700 -0.048 0.000 1.014 382 T CA -0.251 61.859 62.100 0.017 0.000 0.904 382 T CB -0.099 68.654 68.868 -0.192 0.000 1.110 382 T HN 0.621 nan 8.240 nan 0.000 0.541 383 R N 0.227 120.595 120.500 -0.219 0.000 2.276 383 R HA 0.148 4.488 4.340 -0.000 0.000 0.196 383 R C 1.474 177.643 176.300 -0.219 0.000 0.961 383 R CA 0.233 56.228 56.100 -0.173 0.000 1.024 383 R CB -0.638 29.624 30.300 -0.063 0.000 0.940 383 R HN 0.421 nan 8.270 nan 0.000 0.480 384 H N 0.824 119.952 119.070 0.096 0.000 2.363 384 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 384 H C 0.710 176.085 175.328 0.078 0.000 1.074 384 H CA 1.060 57.161 56.048 0.088 0.000 1.354 384 H CB -0.176 29.632 29.762 0.076 0.000 1.397 384 H HN 0.157 nan 8.280 nan 0.000 0.516 385 S N 1.537 117.337 115.700 0.166 0.000 2.565 385 S HA 0.052 4.522 4.470 -0.000 0.000 0.276 385 S C 0.531 175.207 174.600 0.126 0.000 1.326 385 S CA -0.666 57.623 58.200 0.149 0.000 1.045 385 S CB 0.518 63.805 63.200 0.145 0.000 0.918 385 S HN 0.078 nan 8.310 nan 0.000 0.505 386 K N 3.549 124.064 120.400 0.193 0.000 2.518 386 K HA 0.287 4.607 4.320 -0.000 0.000 0.244 386 K C 1.074 177.715 176.600 0.069 0.000 1.232 386 K CA 0.447 56.825 56.287 0.151 0.000 1.189 386 K CB -0.353 32.286 32.500 0.231 0.000 1.737 386 K HN 1.008 nan 8.250 nan 0.000 0.333 387 G N 0.421 109.182 108.800 -0.065 0.000 2.179 387 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 387 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 387 G C 0.416 175.105 174.900 -0.351 0.000 0.990 387 G CA -0.471 44.471 45.100 -0.262 0.000 0.646 387 G HN 0.414 nan 8.290 nan 0.000 0.517 388 F N 0.822 120.740 119.950 -0.055 0.000 2.695 388 F HA 0.624 5.151 4.527 -0.000 0.000 0.303 388 F C 2.184 177.938 175.800 -0.077 0.000 1.091 388 F CA 0.927 58.881 58.000 -0.077 0.000 1.300 388 F CB 0.460 39.394 39.000 -0.109 0.000 1.071 388 F HN 0.330 nan 8.300 nan 0.000 0.578 389 A N 0.082 122.940 122.820 0.064 0.000 1.983 389 A HA 0.148 4.468 4.320 -0.000 0.000 0.207 389 A C 2.017 179.569 177.584 -0.053 0.000 1.412 389 A CA 0.276 52.319 52.037 0.009 0.000 0.750 389 A CB -0.440 18.564 19.000 0.007 0.000 1.047 389 A HN 0.074 nan 8.150 nan 0.000 0.504 390 I N 0.865 121.382 120.570 -0.088 0.000 2.248 390 I HA -0.154 4.015 4.170 -0.000 0.000 0.248 390 I C -0.724 175.344 176.117 -0.082 0.000 1.107 390 I CA 1.640 62.871 61.300 -0.116 0.000 1.373 390 I CB -2.044 35.889 38.000 -0.112 0.000 1.055 390 I HN 0.165 nan 8.210 nan 0.000 0.418 391 P HA -0.076 nan 4.420 nan 0.000 0.216 391 P C 2.009 179.285 177.300 -0.039 0.000 1.150 391 P CA 1.274 64.340 63.100 -0.056 0.000 0.837 391 P CB -0.089 31.571 31.700 -0.065 0.000 0.786 392 C N -1.427 117.852 119.300 -0.036 0.000 2.425 392 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 392 C C 2.717 177.710 174.990 0.006 0.000 1.280 392 C CA 0.615 59.621 59.018 -0.020 0.000 1.744 392 C CB -1.574 26.154 27.740 -0.019 0.000 1.989 392 C HN 0.118 nan 8.230 nan 0.000 0.491 393 V N 1.704 121.617 119.914 -0.001 0.000 2.343 393 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 393 V C 2.776 178.884 176.094 0.023 0.000 1.051 393 V CA 2.170 64.485 62.300 0.025 0.000 1.036 393 V CB -1.399 30.384 31.823 -0.067 0.000 0.654 393 V HN 0.584 nan 8.190 nan 0.000 0.451 394 A N 0.341 123.158 122.820 -0.005 0.000 1.883 394 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 394 A C 2.472 180.062 177.584 0.011 0.000 1.186 394 A CA 2.378 54.415 52.037 0.001 0.000 0.624 394 A CB -0.948 18.044 19.000 -0.014 0.000 0.822 394 A HN 0.590 nan 8.150 nan 0.000 0.444 395 A N -0.178 122.645 122.820 0.005 0.000 1.883 395 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 395 A C 2.543 180.136 177.584 0.016 0.000 1.186 395 A CA 2.477 54.517 52.037 0.006 0.000 0.624 395 A CB -1.139 17.856 19.000 -0.007 0.000 0.822 395 A HN 1.157 nan 8.150 nan 0.000 0.444 396 A N -1.094 121.742 122.820 0.028 0.000 1.877 396 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 396 A C 2.181 179.792 177.584 0.045 0.000 1.186 396 A CA 2.042 54.103 52.037 0.040 0.000 0.620 396 A CB -0.483 18.557 19.000 0.066 0.000 0.822 396 A HN 0.429 nan 8.150 nan 0.000 0.443 397 M N -0.481 119.151 119.600 0.052 0.000 2.229 397 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 397 M C 2.453 178.776 176.300 0.038 0.000 1.063 397 M CA 1.358 56.689 55.300 0.052 0.000 1.114 397 M CB -1.408 31.226 32.600 0.058 0.000 1.387 397 M HN 0.509 nan 8.290 nan 0.000 0.420 398 A N 0.003 122.841 122.820 0.031 0.000 1.933 398 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 398 A C 2.132 179.730 177.584 0.023 0.000 1.175 398 A CA 1.208 53.261 52.037 0.027 0.000 0.628 398 A CB -0.789 18.225 19.000 0.023 0.000 0.814 398 A HN 0.487 nan 8.150 nan 0.000 0.444 399 L N -0.029 121.206 121.223 0.021 0.000 2.599 399 L HA 0.040 4.380 4.340 -0.000 0.000 0.230 399 L C 0.601 177.482 176.870 0.018 0.000 1.141 399 L CA -0.084 54.765 54.840 0.015 0.000 0.877 399 L CB -0.098 41.967 42.059 0.010 0.000 1.009 399 L HN 0.372 nan 8.230 nan 0.000 0.447 400 D N 0.530 120.945 120.400 0.025 0.000 2.351 400 D HA 0.130 4.770 4.640 -0.000 0.000 0.251 400 D C 0.516 176.828 176.300 0.020 0.000 1.137 400 D CA 0.128 54.142 54.000 0.025 0.000 0.879 400 D CB 2.062 42.882 40.800 0.033 0.000 1.181 400 D HN 0.108 nan 8.370 nan 0.000 0.448 401 A N 2.517 125.347 122.820 0.015 0.000 2.308 401 A HA 0.414 4.734 4.320 -0.000 0.000 0.217 401 A C 1.142 178.731 177.584 0.009 0.000 1.216 401 A CA 0.511 52.555 52.037 0.011 0.000 0.864 401 A CB 0.305 19.310 19.000 0.009 0.000 0.902 401 A HN 0.749 nan 8.150 nan 0.000 0.499 402 G N -0.959 107.847 108.800 0.009 0.000 2.263 402 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.207 402 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.207 402 G C 0.523 175.423 174.900 0.001 0.000 1.072 402 G CA 0.599 45.701 45.100 0.003 0.000 0.800 402 G HN 0.877 nan 8.290 nan 0.000 0.491 403 T N -2.697 111.862 114.554 0.008 0.000 3.060 403 T HA 0.312 4.662 4.350 -0.000 0.000 0.249 403 T C 0.644 175.348 174.700 0.007 0.000 1.079 403 T CA 0.346 62.450 62.100 0.007 0.000 1.013 403 T CB 0.466 69.342 68.868 0.013 0.000 0.975 403 T HN 0.212 nan 8.240 nan 0.000 0.518 404 Q N 0.761 120.567 119.800 0.010 0.000 2.271 404 Q HA 0.423 4.763 4.340 -0.000 0.000 0.258 404 Q C 0.788 176.771 176.000 -0.028 0.000 0.936 404 Q CA -0.592 55.223 55.803 0.020 0.000 0.909 404 Q CB 1.833 30.602 28.738 0.051 0.000 1.253 404 Q HN 0.196 nan 8.270 nan 0.000 0.440 405 M N 0.872 120.435 119.600 -0.061 0.000 2.099 405 M HA -0.012 4.468 4.480 -0.000 0.000 0.262 405 M C 0.570 176.613 176.300 -0.428 0.000 1.067 405 M CA 1.363 56.509 55.300 -0.257 0.000 1.124 405 M CB -0.341 32.062 32.600 -0.328 0.000 1.353 405 M HN 0.437 nan 8.290 nan 0.000 0.410 406 F N 1.722 121.672 119.950 -0.000 0.000 2.560 406 F HA 0.170 4.697 4.527 -0.000 0.000 0.338 406 F C 1.103 176.904 175.800 0.003 0.000 1.201 406 F CA -0.774 57.224 58.000 -0.003 0.000 1.291 406 F CB -0.428 38.563 39.000 -0.015 0.000 1.627 406 F HN 0.011 nan 8.300 nan 0.000 0.588 407 S N 0.217 115.956 115.700 0.064 0.000 2.681 407 S HA 0.389 4.859 4.470 -0.000 0.000 0.270 407 S C -1.811 172.827 174.600 0.064 0.000 1.209 407 S CA -1.311 56.921 58.200 0.054 0.000 0.988 407 S CB 1.288 64.496 63.200 0.014 0.000 1.006 407 S HN 0.072 nan 8.310 nan 0.000 0.558 408 P HA -0.047 nan 4.420 nan 0.000 0.218 408 P C 0.919 178.255 177.300 0.060 0.000 1.148 408 P CA 1.170 64.310 63.100 0.066 0.000 0.822 408 P CB -0.080 31.657 31.700 0.060 0.000 0.784 409 E N -0.194 120.029 120.200 0.039 0.000 2.110 409 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 409 E C 2.122 178.737 176.600 0.025 0.000 0.988 409 E CA 1.654 58.070 56.400 0.027 0.000 0.804 409 E CB -1.023 28.683 29.700 0.011 0.000 0.745 409 E HN 0.199 nan 8.360 nan 0.000 0.458 410 A N 0.150 122.982 122.820 0.020 0.000 1.935 410 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 410 A C 2.311 179.940 177.584 0.074 0.000 1.178 410 A CA 1.724 53.772 52.037 0.019 0.000 0.640 410 A CB -0.564 18.411 19.000 -0.042 0.000 0.825 410 A HN 0.373 nan 8.150 nan 0.000 0.447 411 T N -4.937 109.679 114.554 0.104 0.000 3.037 411 T HA 0.178 4.528 4.350 -0.000 0.000 0.251 411 T C 0.990 175.784 174.700 0.156 0.000 1.079 411 T CA 1.064 63.242 62.100 0.131 0.000 1.067 411 T CB 0.200 69.138 68.868 0.118 0.000 0.948 411 T HN 0.150 nan 8.240 nan 0.000 0.496 412 S N 0.217 115.997 115.700 0.134 0.000 2.952 412 S HA 0.427 4.897 4.470 -0.000 0.000 0.251 412 S C 1.767 176.400 174.600 0.054 0.000 1.021 412 S CA -0.212 58.072 58.200 0.141 0.000 1.067 412 S CB 0.526 63.868 63.200 0.236 0.000 1.002 412 S HN 0.591 nan 8.310 nan 0.000 0.574 413 G N 2.074 110.903 108.800 0.048 0.000 2.421 413 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 413 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 413 G C 1.310 176.227 174.900 0.029 0.000 1.171 413 G CA 0.788 45.910 45.100 0.035 0.000 0.775 413 G HN 0.450 nan 8.290 nan 0.000 0.543 414 L N 0.789 122.024 121.223 0.020 0.000 2.046 414 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 414 L C 2.598 179.494 176.870 0.044 0.000 1.077 414 L CA 1.197 56.050 54.840 0.023 0.000 0.747 414 L CB -0.334 41.731 42.059 0.011 0.000 0.896 414 L HN 0.090 nan 8.230 nan 0.000 0.432 415 I N -0.011 120.544 120.570 -0.025 0.000 2.208 415 I HA -0.327 3.842 4.170 -0.000 0.000 0.245 415 I C 2.499 178.677 176.117 0.101 0.000 1.097 415 I CA 1.485 62.762 61.300 -0.038 0.000 1.363 415 I CB -1.305 36.425 38.000 -0.451 0.000 1.051 415 I HN 0.452 nan 8.210 nan 0.000 0.413 416 K N 1.056 121.489 120.400 0.056 0.000 2.009 416 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 416 K C 2.125 178.784 176.600 0.098 0.000 1.049 416 K CA 2.009 58.346 56.287 0.082 0.000 0.929 416 K CB -0.152 32.384 32.500 0.059 0.000 0.714 416 K HN 0.311 nan 8.250 nan 0.000 0.440 417 E N -0.105 120.141 120.200 0.076 0.000 2.077 417 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 417 E C 1.821 178.458 176.600 0.061 0.000 0.989 417 E CA 1.359 57.794 56.400 0.057 0.000 0.800 417 E CB 0.220 29.942 29.700 0.037 0.000 0.746 417 E HN 0.180 nan 8.360 nan 0.000 0.452 418 V N -0.213 119.758 119.914 0.094 0.000 2.374 418 V HA -0.110 4.010 4.120 -0.000 0.000 0.241 418 V C 1.831 177.939 176.094 0.023 0.000 1.034 418 V CA 1.220 63.540 62.300 0.033 0.000 1.037 418 V CB -0.458 31.369 31.823 0.007 0.000 0.682 418 V HN 0.245 nan 8.190 nan 0.000 0.463 419 F N 1.474 121.458 119.950 0.057 0.000 2.325 419 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 419 F C 2.665 178.564 175.800 0.165 0.000 1.090 419 F CA 1.310 59.406 58.000 0.160 0.000 1.392 419 F CB -0.600 38.468 39.000 0.114 0.000 1.053 419 F HN 0.253 nan 8.300 nan 0.000 0.521 420 S N -0.877 114.965 115.700 0.237 0.000 2.515 420 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 420 S C 1.742 176.385 174.600 0.071 0.000 0.987 420 S CA 0.436 58.728 58.200 0.152 0.000 0.936 420 S CB -0.334 62.932 63.200 0.111 0.000 0.766 420 S HN 0.325 nan 8.310 nan 0.000 0.528 421 Q N 1.081 120.896 119.800 0.025 0.000 2.291 421 Q HA 0.131 4.471 4.340 -0.000 0.000 0.205 421 Q C 0.430 176.368 176.000 -0.105 0.000 0.970 421 Q CA 0.500 56.280 55.803 -0.038 0.000 0.876 421 Q CB -0.563 28.138 28.738 -0.061 0.000 0.935 421 Q HN 0.506 nan 8.270 nan 0.000 0.455 422 V N 3.283 123.095 119.914 -0.170 0.000 2.427 422 V HA -0.012 4.108 4.120 -0.000 0.000 0.268 422 V C 0.941 176.848 176.094 -0.311 0.000 1.046 422 V CA -0.139 61.922 62.300 -0.397 0.000 0.970 422 V CB 1.001 32.268 31.823 -0.926 0.000 1.001 422 V HN 0.107 nan 8.190 nan 0.000 0.476 423 D N 3.713 123.948 120.400 -0.274 0.000 2.117 423 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 423 D C 1.810 177.994 176.300 -0.193 0.000 0.987 423 D CA 1.360 55.273 54.000 -0.146 0.000 0.829 423 D CB 0.199 40.935 40.800 -0.105 0.000 0.961 423 D HN 0.750 nan 8.370 nan 0.000 0.460 424 E N -0.008 119.899 120.200 -0.488 0.000 2.268 424 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 424 E C 1.668 178.309 176.600 0.068 0.000 0.995 424 E CA 0.493 56.664 56.400 -0.380 0.000 0.836 424 E CB -0.274 29.150 29.700 -0.460 0.000 0.763 424 E HN 0.293 nan 8.360 nan 0.000 0.491 425 F N 0.249 120.176 119.950 -0.038 0.000 2.335 425 F HA 0.197 4.724 4.527 -0.000 0.000 0.296 425 F C 2.227 178.058 175.800 0.051 0.000 1.091 425 F CA 0.462 58.477 58.000 0.025 0.000 1.399 425 F CB -0.566 38.478 39.000 0.073 0.000 1.067 425 F HN -0.029 nan 8.300 nan 0.000 0.520 426 R N 0.604 121.237 120.500 0.221 0.000 2.093 426 R HA -0.014 4.326 4.340 -0.000 0.000 0.224 426 R C 0.000 176.390 176.300 0.149 0.000 1.101 426 R CA 1.149 57.347 56.100 0.162 0.000 0.979 426 R CB 0.055 30.424 30.300 0.115 0.000 0.877 426 R HN 0.217 nan 8.270 nan 0.000 0.441 427 E N 0.070 120.380 120.200 0.185 0.000 3.898 427 E HA 0.143 4.493 4.350 -0.000 0.000 0.219 427 E C -2.154 174.607 176.600 0.268 0.000 1.207 427 E CA -1.496 55.019 56.400 0.192 0.000 1.240 427 E CB 1.747 31.557 29.700 0.183 0.000 1.239 427 E HN 0.295 nan 8.360 nan 0.000 0.422 428 P HA -0.176 nan 4.420 nan 0.000 0.217 428 P C 1.566 178.964 177.300 0.162 0.000 1.150 428 P CA 0.526 63.757 63.100 0.219 0.000 0.832 428 P CB 0.461 32.246 31.700 0.141 0.000 0.787 429 L N 0.963 122.242 121.223 0.092 0.000 2.013 429 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 429 L C 2.668 179.537 176.870 -0.002 0.000 1.073 429 L CA 2.103 56.967 54.840 0.040 0.000 0.753 429 L CB -1.355 40.722 42.059 0.029 0.000 0.890 429 L HN -0.128 nan 8.230 nan 0.000 0.432 430 K N -1.676 118.689 120.400 -0.058 0.000 2.032 430 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 430 K C 2.192 178.623 176.600 -0.282 0.000 1.048 430 K CA 2.180 58.336 56.287 -0.218 0.000 0.927 430 K CB -0.498 31.785 32.500 -0.362 0.000 0.712 430 K HN 0.415 nan 8.250 nan 0.000 0.441 431 Y N 0.450 120.746 120.300 -0.007 0.000 2.200 431 Y HA -0.187 4.363 4.550 -0.000 0.000 0.290 431 Y C 2.317 178.210 175.900 -0.012 0.000 1.137 431 Y CA 0.954 59.048 58.100 -0.011 0.000 1.163 431 Y CB -0.169 38.287 38.460 -0.007 0.000 0.988 431 Y HN -0.129 nan 8.280 nan 0.000 0.518 432 V N -1.078 118.909 119.914 0.122 0.000 2.358 432 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 432 V C 2.178 178.282 176.094 0.016 0.000 1.047 432 V CA 1.405 63.741 62.300 0.059 0.000 1.035 432 V CB -0.787 31.062 31.823 0.044 0.000 0.658 432 V HN 0.232 nan 8.190 nan 0.000 0.452 433 V N 0.130 120.039 119.914 -0.009 0.000 2.255 433 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 433 V C 2.455 178.524 176.094 -0.041 0.000 1.051 433 V CA 2.271 64.550 62.300 -0.035 0.000 1.018 433 V CB -0.728 31.061 31.823 -0.057 0.000 0.641 433 V HN 0.613 nan 8.190 nan 0.000 0.445 434 E N 0.347 120.516 120.200 -0.052 0.000 2.058 434 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 434 E C 2.326 178.917 176.600 -0.014 0.000 0.997 434 E CA 1.447 57.820 56.400 -0.046 0.000 0.801 434 E CB -0.394 29.267 29.700 -0.065 0.000 0.746 434 E HN 0.606 nan 8.360 nan 0.000 0.450 435 A N 1.517 124.344 122.820 0.011 0.000 1.902 435 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 435 A C 2.405 179.990 177.584 0.001 0.000 1.181 435 A CA 1.776 53.822 52.037 0.015 0.000 0.623 435 A CB -0.636 18.381 19.000 0.030 0.000 0.818 435 A HN 0.303 nan 8.150 nan 0.000 0.443 436 A N -0.115 122.702 122.820 -0.004 0.000 1.902 436 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 436 A C 2.528 180.105 177.584 -0.012 0.000 1.181 436 A CA 2.115 54.147 52.037 -0.007 0.000 0.623 436 A CB -1.091 17.903 19.000 -0.010 0.000 0.818 436 A HN 1.094 nan 8.150 nan 0.000 0.443 437 A N -0.280 122.528 122.820 -0.021 0.000 1.883 437 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 437 A C 1.978 179.552 177.584 -0.017 0.000 1.186 437 A CA 2.150 54.172 52.037 -0.025 0.000 0.624 437 A CB -0.611 18.366 19.000 -0.039 0.000 0.822 437 A HN 0.621 nan 8.150 nan 0.000 0.444 438 E N -0.059 120.133 120.200 -0.013 0.000 2.153 438 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 438 E C 1.609 178.206 176.600 -0.005 0.000 0.988 438 E CA 1.544 57.939 56.400 -0.009 0.000 0.811 438 E CB -0.262 29.436 29.700 -0.004 0.000 0.746 438 E HN 0.817 nan 8.360 nan 0.000 0.466 439 I N -2.494 118.074 120.570 -0.004 0.000 3.956 439 I HA 0.173 4.343 4.170 -0.000 0.000 0.333 439 I C 1.856 177.973 176.117 0.001 0.000 1.302 439 I CA -0.163 61.136 61.300 -0.001 0.000 1.122 439 I CB 0.059 38.059 38.000 -0.001 0.000 1.013 439 I HN -0.084 nan 8.210 nan 0.000 0.405 440 K N 2.562 122.962 120.400 0.000 0.000 2.089 440 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 440 K C 1.063 177.667 176.600 0.006 0.000 1.048 440 K CA 2.626 58.916 56.287 0.004 0.000 0.926 440 K CB -0.364 32.135 32.500 -0.002 0.000 0.714 440 K HN 0.550 nan 8.250 nan 0.000 0.448 441 N N 0.114 118.815 118.700 0.003 0.000 2.398 441 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 441 N C 0.494 176.006 175.510 0.004 0.000 1.122 441 N CA 0.235 53.287 53.050 0.004 0.000 0.866 441 N CB 0.428 38.916 38.487 0.001 0.000 0.970 441 N HN 0.357 nan 8.380 nan 0.000 0.462 442 E N 0.104 120.306 120.200 0.003 0.000 2.442 442 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 442 E C 0.343 176.945 176.600 0.004 0.000 1.030 442 E CA 0.186 56.587 56.400 0.002 0.000 0.869 442 E CB 0.533 30.233 29.700 0.001 0.000 0.857 442 E HN 0.257 nan 8.360 nan 0.000 0.505 443 I N 0.000 120.575 120.570 0.008 0.000 2.984 443 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 443 I CA 0.000 61.307 61.300 0.012 0.000 1.566 443 I CB 0.000 38.015 38.000 0.025 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494