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 3gr9_1_H DATA FIRST_RESID 8 DATA SEQUENCE SSTWDDLEYK AIQSVLDSKM FTMGEYVKQY ETQFAKTFGS KYAVMVSSGS DATA SEQUENCE TANLLMIAAL FFTKKPRLKK GDEIIVPAVS WSTTYYPLQQ YGLRVKFVDI DATA SEQUENCE DINTLNIDIE SLKEAVTDST KAILTVNLLG NPNNFDEINK IIGGRDIILL DATA SEQUENCE EDNCESMGAT FNNKCAGTFG LMGTFSSFYN XHIATMEGGC IVTDDEEIYH DATA SEQUENCE ILLCIRAHGW TRNLPKKNKV TGVKSDDQFE ESFKFVLPGY NVRPLEMSGA DATA SEQUENCE IGIEQLKKLP RFISVRRKNA EYFLDKFKDH PYLDVQQETG ESSWFGFSFI DATA SEQUENCE IKKDSGVIRK QLVENLNSAG IECRPIVTGN FLKNTDVLKY FDYTVHNNVD DATA SEQUENCE NAEYLDKNGL FVGNHQIELF DEIDYLREVL K 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.354 174.600 -0.411 0.000 1.055 8 S CA 0.000 57.920 58.200 -0.466 0.000 1.107 8 S CB 0.000 62.870 63.200 -0.550 0.000 0.593 9 S N 0.697 116.215 115.700 -0.303 0.000 2.519 9 S HA 0.583 5.056 4.470 0.005 0.000 0.309 9 S C 0.830 175.355 174.600 -0.125 0.000 1.100 9 S CA 0.286 58.350 58.200 -0.227 0.000 1.059 9 S CB 1.132 64.255 63.200 -0.127 0.000 1.008 9 S HN 1.062 nan 8.310 nan 0.000 0.478 10 T N 1.247 115.773 114.554 -0.047 0.000 3.037 10 T HA 0.231 4.584 4.350 0.005 0.000 0.251 10 T C 0.164 175.147 174.700 0.472 0.000 1.079 10 T CA -0.238 61.954 62.100 0.154 0.000 1.067 10 T CB -0.182 68.807 68.868 0.202 0.000 0.948 10 T HN 0.515 nan 8.240 nan 0.000 0.496 11 W N 2.974 124.334 121.300 0.100 0.000 2.253 11 W HA 0.554 5.215 4.660 0.001 0.000 0.322 11 W C 0.584 177.214 176.519 0.185 0.000 1.342 11 W CA -1.614 55.806 57.345 0.126 0.000 1.218 11 W CB 0.195 29.692 29.460 0.062 0.000 1.205 11 W HN 0.109 nan 8.180 nan 0.000 0.551 12 D N 0.961 121.568 120.400 0.344 0.000 2.311 12 D HA -0.026 4.616 4.640 0.005 0.000 0.284 12 D C 1.277 177.788 176.300 0.353 0.000 1.182 12 D CA 0.419 54.576 54.000 0.261 0.000 1.111 12 D CB 0.524 41.413 40.800 0.148 0.000 1.176 12 D HN 0.456 nan 8.370 nan 0.000 0.539 13 D N -0.635 119.907 120.400 0.237 0.000 2.454 13 D HA -0.026 4.617 4.640 0.005 0.000 0.219 13 D C 2.219 178.637 176.300 0.197 0.000 1.081 13 D CA 0.131 54.298 54.000 0.279 0.000 0.867 13 D CB 0.043 40.913 40.800 0.116 0.000 1.054 13 D HN 0.124 nan 8.370 nan 0.000 0.500 14 L N 1.185 122.455 121.223 0.077 0.000 2.127 14 L HA -0.147 4.196 4.340 0.005 0.000 0.211 14 L C 2.293 179.093 176.870 -0.118 0.000 1.089 14 L CA 1.460 56.293 54.840 -0.012 0.000 0.757 14 L CB -0.657 41.383 42.059 -0.032 0.000 0.899 14 L HN -0.113 nan 8.230 nan 0.000 0.434 15 E N -1.264 118.803 120.200 -0.222 0.000 2.106 15 E HA -0.172 4.181 4.350 0.005 0.000 0.192 15 E C 2.074 178.333 176.600 -0.569 0.000 0.984 15 E CA 1.199 57.218 56.400 -0.636 0.000 0.806 15 E CB -0.241 28.716 29.700 -1.238 0.000 0.750 15 E HN 0.492 nan 8.360 nan 0.000 0.458 16 Y N 0.488 120.705 120.300 -0.139 0.000 2.314 16 Y HA -0.021 4.532 4.550 0.005 0.000 0.293 16 Y C 2.107 177.967 175.900 -0.065 0.000 1.129 16 Y CA 0.784 58.855 58.100 -0.048 0.000 1.201 16 Y CB -0.032 38.450 38.460 0.037 0.000 0.999 16 Y HN -0.117 nan 8.280 nan 0.000 0.541 17 K N 0.211 120.657 120.400 0.076 0.000 2.147 17 K HA -0.117 4.206 4.320 0.005 0.000 0.205 17 K C 2.168 178.740 176.600 -0.046 0.000 1.049 17 K CA 1.047 57.348 56.287 0.023 0.000 0.936 17 K CB -0.201 32.311 32.500 0.020 0.000 0.722 17 K HN 0.334 nan 8.250 nan 0.000 0.446 18 A N 0.893 123.636 122.820 -0.129 0.000 1.930 18 A HA -0.029 4.294 4.320 0.005 0.000 0.215 18 A C 2.048 179.487 177.584 -0.243 0.000 1.176 18 A CA 0.692 52.609 52.037 -0.201 0.000 0.632 18 A CB -0.280 18.563 19.000 -0.263 0.000 0.819 18 A HN 0.184 nan 8.150 nan 0.000 0.445 19 I N -0.668 119.771 120.570 -0.217 0.000 2.315 19 I HA -0.223 3.950 4.170 0.005 0.000 0.248 19 I C 2.757 178.836 176.117 -0.064 0.000 1.117 19 I CA 1.083 62.289 61.300 -0.156 0.000 1.404 19 I CB -0.139 37.791 38.000 -0.118 0.000 1.071 19 I HN 0.323 nan 8.210 nan 0.000 0.419 20 Q N 0.897 120.682 119.800 -0.026 0.000 2.084 20 Q HA -0.166 4.176 4.340 0.005 0.000 0.202 20 Q C 2.367 178.381 176.000 0.024 0.000 0.978 20 Q CA 2.261 58.077 55.803 0.020 0.000 0.844 20 Q CB -0.258 28.503 28.738 0.038 0.000 0.898 20 Q HN 0.508 nan 8.270 nan 0.000 0.426 21 S N -0.415 115.282 115.700 -0.005 0.000 2.399 21 S HA -0.099 4.374 4.470 0.005 0.000 0.231 21 S C 2.140 176.764 174.600 0.041 0.000 1.022 21 S CA 1.158 59.375 58.200 0.027 0.000 0.983 21 S CB -0.487 62.736 63.200 0.038 0.000 0.803 21 S HN 0.149 nan 8.310 nan 0.000 0.480 22 V N 2.578 122.470 119.914 -0.037 0.000 2.261 22 V HA -0.157 3.966 4.120 0.005 0.000 0.246 22 V C 2.304 178.539 176.094 0.236 0.000 1.047 22 V CA 1.658 63.982 62.300 0.040 0.000 1.015 22 V CB -0.791 31.020 31.823 -0.019 0.000 0.642 22 V HN 0.447 nan 8.190 nan 0.000 0.446 23 L N -0.434 120.937 121.223 0.246 0.000 1.989 23 L HA -0.222 4.120 4.340 0.005 0.000 0.211 23 L C 2.341 179.373 176.870 0.271 0.000 1.071 23 L CA 1.865 56.926 54.840 0.369 0.000 0.749 23 L CB -1.146 41.000 42.059 0.144 0.000 0.890 23 L HN 0.303 nan 8.230 nan 0.000 0.431 24 D N 0.153 120.642 120.400 0.148 0.000 2.280 24 D HA -0.180 4.462 4.640 0.005 0.000 0.206 24 D C 2.284 178.639 176.300 0.090 0.000 0.988 24 D CA 1.873 55.936 54.000 0.106 0.000 0.886 24 D CB -0.033 40.814 40.800 0.078 0.000 0.914 24 D HN 0.510 nan 8.370 nan 0.000 0.473 25 S N -0.624 115.127 115.700 0.086 0.000 2.486 25 S HA 0.055 4.527 4.470 0.005 0.000 0.220 25 S C 0.993 175.531 174.600 -0.104 0.000 1.011 25 S CA 0.084 58.290 58.200 0.010 0.000 0.921 25 S CB 0.460 63.676 63.200 0.027 0.000 0.785 25 S HN 0.065 nan 8.310 nan 0.000 0.517 26 K N -0.078 120.222 120.400 -0.166 0.000 3.341 26 K HA -0.091 4.231 4.320 0.005 0.000 0.305 26 K C -0.594 175.327 176.600 -1.132 0.000 1.270 26 K CA 1.281 57.296 56.287 -0.452 0.000 0.897 26 K CB -1.721 30.730 32.500 -0.081 0.000 1.264 26 K HN 0.489 nan 8.250 nan 0.000 0.468 27 M N 0.922 119.877 119.600 -1.075 0.000 2.386 27 M HA 0.242 4.725 4.480 0.005 0.000 0.245 27 M C -0.433 175.513 176.300 -0.589 0.000 0.982 27 M CA -0.184 54.703 55.300 -0.688 0.000 0.860 27 M CB 0.245 32.690 32.600 -0.258 0.000 1.371 27 M HN -0.021 nan 8.290 nan 0.000 0.425 28 F N -1.187 118.800 119.950 0.061 0.000 2.797 28 F HA 0.176 4.706 4.527 0.004 0.000 0.302 28 F C 1.262 177.102 175.800 0.066 0.000 1.130 28 F CA -0.019 58.014 58.000 0.055 0.000 1.387 28 F CB -0.378 38.646 39.000 0.040 0.000 1.107 28 F HN 0.183 nan 8.300 nan 0.000 0.577 29 T N 2.450 117.074 114.554 0.117 0.000 2.875 29 T HA 0.259 4.612 4.350 0.005 0.000 0.284 29 T C 0.168 174.937 174.700 0.116 0.000 0.995 29 T CA -0.743 61.432 62.100 0.126 0.000 1.060 29 T CB 0.848 69.784 68.868 0.114 0.000 0.967 29 T HN 0.207 nan 8.240 nan 0.000 0.476 30 M N 4.019 123.697 119.600 0.129 0.000 2.508 30 M HA 0.042 4.525 4.480 0.005 0.000 0.447 30 M C 0.391 176.761 176.300 0.116 0.000 1.654 30 M CA 0.907 56.285 55.300 0.129 0.000 0.944 30 M CB -0.724 31.953 32.600 0.129 0.000 2.088 30 M HN 0.811 nan 8.290 nan 0.000 0.506 31 G N 3.811 112.680 108.800 0.115 0.000 3.420 31 G HA2 0.267 4.230 3.960 0.005 0.000 0.183 31 G HA3 0.267 4.230 3.960 0.005 0.000 0.183 31 G C -0.001 174.938 174.900 0.066 0.000 1.315 31 G CA 0.114 45.261 45.100 0.079 0.000 0.958 31 G HN 0.633 nan 8.290 nan 0.000 0.745 32 E N 0.441 120.650 120.200 0.014 0.000 2.047 32 E HA -0.050 4.303 4.350 0.005 0.000 0.191 32 E C 2.013 178.562 176.600 -0.084 0.000 0.987 32 E CA 1.339 57.695 56.400 -0.073 0.000 0.799 32 E CB -0.827 28.761 29.700 -0.187 0.000 0.752 32 E HN 0.480 nan 8.360 nan 0.000 0.449 33 Y N 1.190 121.522 120.300 0.053 0.000 2.114 33 Y HA -0.217 4.335 4.550 0.005 0.000 0.282 33 Y C 2.484 178.456 175.900 0.119 0.000 1.165 33 Y CA 1.289 59.429 58.100 0.066 0.000 1.148 33 Y CB -0.800 37.683 38.460 0.038 0.000 0.972 33 Y HN -0.106 nan 8.280 nan 0.000 0.504 34 V N 0.074 120.150 119.914 0.270 0.000 2.287 34 V HA -0.340 3.783 4.120 0.005 0.000 0.248 34 V C 2.417 178.655 176.094 0.241 0.000 1.053 34 V CA 2.138 64.594 62.300 0.260 0.000 1.027 34 V CB -0.544 31.395 31.823 0.193 0.000 0.646 34 V HN 0.340 nan 8.190 nan 0.000 0.447 35 K N -0.595 119.898 120.400 0.155 0.000 2.025 35 K HA -0.214 4.109 4.320 0.005 0.000 0.207 35 K C 2.367 179.034 176.600 0.112 0.000 1.049 35 K CA 1.673 58.031 56.287 0.119 0.000 0.933 35 K CB -0.170 32.375 32.500 0.074 0.000 0.714 35 K HN 0.468 nan 8.250 nan 0.000 0.438 36 Q N -0.420 119.438 119.800 0.096 0.000 2.077 36 Q HA -0.258 4.084 4.340 0.005 0.000 0.206 36 Q C 2.004 178.098 176.000 0.156 0.000 0.989 36 Q CA 2.083 57.939 55.803 0.088 0.000 0.853 36 Q CB -0.256 28.514 28.738 0.053 0.000 0.907 36 Q HN 0.393 nan 8.270 nan 0.000 0.418 37 Y N 1.096 121.457 120.300 0.102 0.000 2.224 37 Y HA -0.202 4.351 4.550 0.004 0.000 0.289 37 Y C 1.626 177.615 175.900 0.149 0.000 1.146 37 Y CA 1.964 60.141 58.100 0.129 0.000 1.182 37 Y CB 0.011 38.556 38.460 0.143 0.000 0.983 37 Y HN 0.175 nan 8.280 nan 0.000 0.524 38 E N -0.773 119.385 120.200 -0.070 0.000 2.072 38 E HA -0.145 4.208 4.350 0.005 0.000 0.191 38 E C 2.051 178.615 176.600 -0.060 0.000 0.985 38 E CA 1.735 58.045 56.400 -0.151 0.000 0.801 38 E CB -0.189 29.518 29.700 0.011 0.000 0.750 38 E HN 0.444 nan 8.360 nan 0.000 0.452 39 T N 1.164 115.716 114.554 -0.004 0.000 2.720 39 T HA -0.192 4.161 4.350 0.005 0.000 0.268 39 T C 1.837 176.523 174.700 -0.023 0.000 1.037 39 T CA 0.985 63.083 62.100 -0.003 0.000 1.144 39 T CB -0.106 68.769 68.868 0.012 0.000 0.864 39 T HN 0.097 nan 8.240 nan 0.000 0.444 40 Q N -0.252 119.534 119.800 -0.024 0.000 2.016 40 Q HA -0.044 4.299 4.340 0.005 0.000 0.200 40 Q C 2.134 178.095 176.000 -0.066 0.000 0.978 40 Q CA 1.252 57.030 55.803 -0.042 0.000 0.833 40 Q CB -0.411 28.328 28.738 0.003 0.000 0.895 40 Q HN 0.510 nan 8.270 nan 0.000 0.427 41 F N 0.999 120.789 119.950 -0.266 0.000 2.043 41 F HA -0.315 4.215 4.527 0.005 0.000 0.297 41 F C 2.266 178.038 175.800 -0.046 0.000 1.121 41 F CA 1.817 59.698 58.000 -0.199 0.000 1.199 41 F CB -0.586 38.172 39.000 -0.403 0.000 0.968 41 F HN 0.113 nan 8.300 nan 0.000 0.478 42 A N 0.123 123.077 122.820 0.224 0.000 1.859 42 A HA -0.313 4.010 4.320 0.005 0.000 0.218 42 A C 2.327 179.915 177.584 0.008 0.000 1.209 42 A CA 2.241 54.353 52.037 0.125 0.000 0.639 42 A CB -1.151 17.849 19.000 0.001 0.000 0.835 42 A HN 0.424 nan 8.150 nan 0.000 0.450 43 K N -1.358 119.006 120.400 -0.061 0.000 2.077 43 K HA -0.202 4.120 4.320 0.005 0.000 0.213 43 K C 2.125 178.620 176.600 -0.175 0.000 1.051 43 K CA 2.100 58.322 56.287 -0.109 0.000 0.929 43 K CB -0.538 31.900 32.500 -0.104 0.000 0.715 43 K HN 0.579 nan 8.250 nan 0.000 0.451 44 T N 0.008 114.396 114.554 -0.276 0.000 2.803 44 T HA -0.139 4.213 4.350 0.005 0.000 0.269 44 T C 1.220 175.432 174.700 -0.813 0.000 1.052 44 T CA 1.458 63.192 62.100 -0.610 0.000 1.136 44 T CB -0.144 68.170 68.868 -0.924 0.000 0.864 44 T HN 0.187 nan 8.240 nan 0.000 0.467 45 F N -0.466 119.359 119.950 -0.207 0.000 2.682 45 F HA 0.460 4.990 4.527 0.004 0.000 0.308 45 F C 1.757 177.507 175.800 -0.083 0.000 1.093 45 F CA -0.154 57.763 58.000 -0.139 0.000 1.244 45 F CB 0.380 39.294 39.000 -0.143 0.000 1.052 45 F HN 0.213 nan 8.300 nan 0.000 0.573 46 G N 0.903 109.717 108.800 0.024 0.000 2.141 46 G HA2 -0.246 3.716 3.960 0.005 0.000 0.231 46 G HA3 -0.246 3.716 3.960 0.005 0.000 0.231 46 G C 0.104 174.984 174.900 -0.033 0.000 0.984 46 G CA 0.111 45.194 45.100 -0.028 0.000 0.660 46 G HN 0.451 nan 8.290 nan 0.000 0.525 47 S N -0.663 115.043 115.700 0.010 0.000 2.554 47 S HA 0.648 5.120 4.470 0.005 0.000 0.278 47 S C 1.122 175.638 174.600 -0.140 0.000 1.242 47 S CA 0.051 58.238 58.200 -0.021 0.000 1.051 47 S CB 2.260 65.502 63.200 0.070 0.000 0.986 47 S HN 0.294 nan 8.310 nan 0.000 0.502 48 K N 0.850 121.095 120.400 -0.259 0.000 2.057 48 K HA 0.022 4.345 4.320 0.005 0.000 0.207 48 K C -0.528 175.558 176.600 -0.856 0.000 1.049 48 K CA 1.345 57.264 56.287 -0.614 0.000 0.931 48 K CB -0.102 31.901 32.500 -0.828 0.000 0.714 48 K HN 0.738 nan 8.250 nan 0.000 0.440 49 Y N -1.393 118.765 120.300 -0.237 0.000 2.576 49 Y HA 0.651 5.204 4.550 0.005 0.000 0.346 49 Y C -0.692 175.103 175.900 -0.174 0.000 1.018 49 Y CA -1.660 56.209 58.100 -0.386 0.000 1.050 49 Y CB 2.006 39.886 38.460 -0.967 0.000 1.280 49 Y HN -0.208 nan 8.280 nan 0.000 0.474 50 A N 0.964 123.809 122.820 0.042 0.000 2.455 50 A HA 0.819 5.142 4.320 0.005 0.000 0.300 50 A C -1.974 175.650 177.584 0.066 0.000 1.040 50 A CA -0.725 51.322 52.037 0.016 0.000 0.697 50 A CB 1.283 20.238 19.000 -0.074 0.000 1.265 50 A HN 0.509 nan 8.150 nan 0.000 0.407 51 V N 3.110 123.047 119.914 0.039 0.000 2.487 51 V HA 0.531 4.654 4.120 0.005 0.000 0.298 51 V C -0.059 176.023 176.094 -0.020 0.000 1.028 51 V CA -0.350 61.998 62.300 0.080 0.000 0.860 51 V CB 1.708 33.617 31.823 0.143 0.000 0.991 51 V HN 0.989 nan 8.190 nan 0.000 0.427 52 M N 6.541 126.149 119.600 0.013 0.000 2.264 52 M HA 0.759 5.242 4.480 0.005 0.000 0.352 52 M C -0.737 175.596 176.300 0.056 0.000 1.173 52 M CA -0.229 55.093 55.300 0.037 0.000 1.075 52 M CB 1.335 34.027 32.600 0.152 0.000 1.621 52 M HN 0.688 nan 8.290 nan 0.000 0.457 53 V N 1.149 121.090 119.914 0.046 0.000 3.103 53 V HA 0.602 4.725 4.120 0.005 0.000 0.311 53 V C 0.685 176.803 176.094 0.040 0.000 1.322 53 V CA 0.047 62.366 62.300 0.032 0.000 1.063 53 V CB 0.857 32.683 31.823 0.005 0.000 1.090 53 V HN 0.965 nan 8.190 nan 0.000 0.462 54 S N 0.703 116.416 115.700 0.021 0.000 2.365 54 S HA -0.048 4.424 4.470 0.005 0.000 0.225 54 S C 0.957 175.583 174.600 0.043 0.000 1.039 54 S CA 1.509 59.726 58.200 0.029 0.000 1.033 54 S CB -0.766 62.437 63.200 0.004 0.000 0.887 54 S HN 2.388 nan 8.310 nan 0.000 0.447 55 S N -1.932 113.782 115.700 0.022 0.000 2.672 55 S HA 0.672 5.145 4.470 0.005 0.000 0.271 55 S C 0.997 175.599 174.600 0.004 0.000 1.171 55 S CA -0.369 57.847 58.200 0.026 0.000 0.817 55 S CB 0.723 63.920 63.200 -0.005 0.000 1.150 55 S HN 0.453 nan 8.310 nan 0.000 0.478 56 G N 1.300 110.094 108.800 -0.010 0.000 2.440 56 G HA2 -0.121 3.841 3.960 0.005 0.000 0.218 56 G HA3 -0.121 3.841 3.960 0.005 0.000 0.218 56 G C 1.340 176.210 174.900 -0.050 0.000 1.154 56 G CA 1.330 46.414 45.100 -0.028 0.000 0.767 56 G HN 0.807 nan 8.290 nan 0.000 0.552 57 S N 0.691 116.358 115.700 -0.055 0.000 2.359 57 S HA -0.207 4.266 4.470 0.005 0.000 0.223 57 S C 2.694 177.270 174.600 -0.040 0.000 1.039 57 S CA 2.235 60.420 58.200 -0.025 0.000 1.042 57 S CB -0.876 62.331 63.200 0.012 0.000 0.915 57 S HN 0.718 nan 8.310 nan 0.000 0.439 58 T N 1.131 115.654 114.554 -0.051 0.000 2.881 58 T HA 0.074 4.427 4.350 0.005 0.000 0.270 58 T C 1.869 176.524 174.700 -0.074 0.000 1.068 58 T CA 1.024 63.072 62.100 -0.087 0.000 1.131 58 T CB -0.526 68.288 68.868 -0.089 0.000 0.871 58 T HN 0.383 nan 8.240 nan 0.000 0.479 59 A N 2.880 125.674 122.820 -0.044 0.000 1.858 59 A HA -0.142 4.181 4.320 0.005 0.000 0.216 59 A C 2.419 179.976 177.584 -0.046 0.000 1.190 59 A CA 1.658 53.677 52.037 -0.029 0.000 0.617 59 A CB -0.841 18.153 19.000 -0.011 0.000 0.827 59 A HN 0.463 nan 8.150 nan 0.000 0.443 60 N N -0.250 118.412 118.700 -0.063 0.000 2.166 60 N HA -0.137 4.606 4.740 0.005 0.000 0.186 60 N C 1.594 177.056 175.510 -0.080 0.000 1.019 60 N CA 1.451 54.453 53.050 -0.080 0.000 0.856 60 N CB -0.600 37.829 38.487 -0.098 0.000 0.993 60 N HN 0.440 nan 8.380 nan 0.000 0.426 61 L N 1.145 122.319 121.223 -0.080 0.000 2.012 61 L HA -0.058 4.285 4.340 0.005 0.000 0.210 61 L C 1.896 178.702 176.870 -0.107 0.000 1.073 61 L CA 1.484 56.266 54.840 -0.096 0.000 0.748 61 L CB -0.566 41.401 42.059 -0.153 0.000 0.891 61 L HN 0.124 nan 8.230 nan 0.000 0.431 62 L N -1.174 120.010 121.223 -0.066 0.000 2.275 62 L HA -0.171 4.172 4.340 0.005 0.000 0.215 62 L C 2.536 179.399 176.870 -0.012 0.000 1.119 62 L CA 1.309 56.151 54.840 0.003 0.000 0.790 62 L CB -0.522 41.555 42.059 0.031 0.000 0.919 62 L HN 0.472 nan 8.230 nan 0.000 0.443 63 M N -0.236 119.340 119.600 -0.041 0.000 2.200 63 M HA -0.172 4.311 4.480 0.005 0.000 0.265 63 M C 2.118 178.383 176.300 -0.057 0.000 1.066 63 M CA 1.516 56.795 55.300 -0.035 0.000 1.127 63 M CB 0.215 32.788 32.600 -0.044 0.000 1.379 63 M HN 0.113 nan 8.290 nan 0.000 0.420 64 I N 0.357 120.856 120.570 -0.118 0.000 2.277 64 I HA -0.115 4.057 4.170 0.005 0.000 0.243 64 I C 2.677 178.646 176.117 -0.246 0.000 1.094 64 I CA 1.372 62.579 61.300 -0.156 0.000 1.393 64 I CB -1.834 36.044 38.000 -0.203 0.000 1.078 64 I HN 0.281 nan 8.210 nan 0.000 0.417 65 A N 1.097 123.619 122.820 -0.496 0.000 1.898 65 A HA -0.094 4.228 4.320 0.005 0.000 0.216 65 A C 2.594 180.177 177.584 -0.002 0.000 1.181 65 A CA 1.889 53.622 52.037 -0.506 0.000 0.620 65 A CB -0.861 18.041 19.000 -0.162 0.000 0.819 65 A HN 0.384 nan 8.150 nan 0.000 0.442 66 A N -0.020 122.876 122.820 0.126 0.000 1.927 66 A HA -0.201 4.122 4.320 0.005 0.000 0.220 66 A C 2.090 179.743 177.584 0.115 0.000 1.185 66 A CA 1.779 53.949 52.037 0.222 0.000 0.639 66 A CB -0.782 18.297 19.000 0.132 0.000 0.820 66 A HN 0.514 nan 8.150 nan 0.000 0.451 67 L N -2.244 118.987 121.223 0.014 0.000 2.353 67 L HA -0.150 4.193 4.340 0.005 0.000 0.220 67 L C 2.049 178.759 176.870 -0.267 0.000 1.133 67 L CA 0.820 55.597 54.840 -0.106 0.000 0.798 67 L CB -0.363 41.603 42.059 -0.154 0.000 0.922 67 L HN 0.413 nan 8.230 nan 0.000 0.445 68 F N -1.646 118.063 119.950 -0.401 0.000 2.569 68 F HA 0.010 4.540 4.527 0.004 0.000 0.295 68 F C 1.436 176.912 175.800 -0.541 0.000 1.115 68 F CA 0.523 58.206 58.000 -0.529 0.000 1.450 68 F CB -0.008 38.560 39.000 -0.721 0.000 1.107 68 F HN -0.052 nan 8.300 nan 0.000 0.563 69 F N -0.163 119.898 119.950 0.184 0.000 2.660 69 F HA 0.166 4.695 4.527 0.004 0.000 0.302 69 F C 1.233 177.068 175.800 0.057 0.000 1.103 69 F CA -0.756 57.311 58.000 0.112 0.000 1.340 69 F CB -1.740 37.323 39.000 0.105 0.000 1.048 69 F HN -0.271 nan 8.300 nan 0.000 0.551 70 T N -2.787 111.835 114.554 0.113 0.000 2.856 70 T HA 0.081 4.433 4.350 0.005 0.000 0.306 70 T C 1.432 176.175 174.700 0.071 0.000 1.062 70 T CA -0.639 61.505 62.100 0.073 0.000 1.083 70 T CB 1.273 70.150 68.868 0.014 0.000 0.984 70 T HN -0.156 nan 8.240 nan 0.000 0.542 71 K N 0.668 121.102 120.400 0.057 0.000 2.152 71 K HA -0.008 4.314 4.320 0.005 0.000 0.206 71 K C 0.578 177.198 176.600 0.033 0.000 1.048 71 K CA 1.416 57.733 56.287 0.051 0.000 0.933 71 K CB -0.101 32.422 32.500 0.038 0.000 0.721 71 K HN 0.616 nan 8.250 nan 0.000 0.447 72 K N 1.121 121.531 120.400 0.015 0.000 2.540 72 K HA 0.252 4.575 4.320 0.005 0.000 0.218 72 K C -2.693 173.892 176.600 -0.025 0.000 1.017 72 K CA -1.931 54.354 56.287 -0.003 0.000 1.029 72 K CB 1.557 34.053 32.500 -0.008 0.000 1.348 72 K HN -0.146 nan 8.250 nan 0.000 0.508 73 P HA -0.090 nan 4.420 nan 0.000 0.255 73 P C 0.484 177.696 177.300 -0.147 0.000 1.161 73 P CA 0.117 63.162 63.100 -0.091 0.000 0.768 73 P CB 0.465 32.107 31.700 -0.098 0.000 0.746 74 R N 2.874 123.276 120.500 -0.164 0.000 2.189 74 R HA 0.052 4.395 4.340 0.005 0.000 0.223 74 R C 0.813 176.954 176.300 -0.265 0.000 1.092 74 R CA 0.867 56.866 56.100 -0.169 0.000 0.989 74 R CB -0.560 29.658 30.300 -0.135 0.000 0.876 74 R HN 0.449 nan 8.270 nan 0.000 0.457 75 L N 0.875 121.814 121.223 -0.472 0.000 2.309 75 L HA 0.469 4.811 4.340 0.005 0.000 0.261 75 L C -0.398 175.964 176.870 -0.848 0.000 1.021 75 L CA -0.988 53.438 54.840 -0.691 0.000 0.823 75 L CB 2.315 43.814 42.059 -0.933 0.000 1.366 75 L HN -0.024 nan 8.230 nan 0.000 0.423 76 K N 0.655 120.723 120.400 -0.555 0.000 2.568 76 K HA 0.400 4.723 4.320 0.005 0.000 0.273 76 K C -1.664 175.005 176.600 0.114 0.000 0.951 76 K CA -1.056 55.137 56.287 -0.157 0.000 0.854 76 K CB 1.820 34.280 32.500 -0.066 0.000 1.424 76 K HN 0.267 nan 8.250 nan 0.000 0.427 77 K N 0.722 121.288 120.400 0.277 0.000 2.511 77 K HA 0.066 4.389 4.320 0.005 0.000 0.280 77 K C 0.971 177.642 176.600 0.118 0.000 1.008 77 K CA 1.351 57.767 56.287 0.215 0.000 1.050 77 K CB -0.260 32.324 32.500 0.139 0.000 0.889 77 K HN 1.030 nan 8.250 nan 0.000 0.484 78 G N 2.142 111.010 108.800 0.114 0.000 2.176 78 G HA2 -0.216 3.747 3.960 0.005 0.000 0.253 78 G HA3 -0.216 3.747 3.960 0.005 0.000 0.253 78 G C -0.146 174.791 174.900 0.062 0.000 0.979 78 G CA 0.064 45.212 45.100 0.079 0.000 0.641 78 G HN 0.625 nan 8.290 nan 0.000 0.530 79 D N 0.733 121.167 120.400 0.057 0.000 2.362 79 D HA 0.413 5.056 4.640 0.005 0.000 0.242 79 D C 0.520 176.842 176.300 0.037 0.000 1.132 79 D CA 0.118 54.130 54.000 0.020 0.000 0.907 79 D CB 0.865 41.647 40.800 -0.029 0.000 1.195 79 D HN 0.464 nan 8.370 nan 0.000 0.429 80 E N 0.845 121.056 120.200 0.018 0.000 2.216 80 E HA 0.473 4.826 4.350 0.005 0.000 0.279 80 E C -0.882 175.719 176.600 0.000 0.000 0.997 80 E CA -0.616 55.796 56.400 0.020 0.000 0.817 80 E CB 1.102 30.809 29.700 0.012 0.000 1.096 80 E HN 0.385 nan 8.360 nan 0.000 0.393 81 I N 3.798 124.367 120.570 -0.002 0.000 2.730 81 I HA 0.454 4.626 4.170 0.005 0.000 0.298 81 I C -1.483 174.596 176.117 -0.064 0.000 1.089 81 I CA -0.719 60.563 61.300 -0.030 0.000 1.041 81 I CB 1.482 39.470 38.000 -0.021 0.000 1.235 81 I HN 0.523 nan 8.210 nan 0.000 0.423 82 I N 6.941 127.462 120.570 -0.081 0.000 2.498 82 I HA 0.670 4.843 4.170 0.005 0.000 0.301 82 I C -0.714 175.324 176.117 -0.132 0.000 0.984 82 I CA -0.810 60.424 61.300 -0.110 0.000 1.204 82 I CB 1.880 39.827 38.000 -0.088 0.000 1.362 82 I HN 0.532 nan 8.210 nan 0.000 0.471 83 V N 2.511 122.326 119.914 -0.165 0.000 3.178 83 V HA 0.618 4.740 4.120 0.005 0.000 0.302 83 V C -2.974 173.107 176.094 -0.020 0.000 1.262 83 V CA -2.037 60.189 62.300 -0.124 0.000 1.030 83 V CB 1.581 33.317 31.823 -0.145 0.000 1.074 83 V HN 0.433 nan 8.190 nan 0.000 0.438 84 P HA 0.536 nan 4.420 nan 0.000 0.279 84 P C 0.246 177.725 177.300 0.299 0.000 1.282 84 P CA 0.241 63.407 63.100 0.109 0.000 0.788 84 P CB 0.971 32.690 31.700 0.032 0.000 1.139 85 A N -0.648 122.336 122.820 0.273 0.000 2.348 85 A HA 0.287 4.610 4.320 0.005 0.000 0.224 85 A C 0.181 177.891 177.584 0.210 0.000 1.227 85 A CA 0.368 52.583 52.037 0.297 0.000 0.885 85 A CB -0.285 18.821 19.000 0.178 0.000 0.933 85 A HN 0.311 nan 8.150 nan 0.000 0.506 86 V N 0.131 120.151 119.914 0.177 0.000 2.444 86 V HA 0.719 4.842 4.120 0.005 0.000 0.294 86 V C -0.186 175.976 176.094 0.114 0.000 1.022 86 V CA -0.076 62.306 62.300 0.137 0.000 0.850 86 V CB 1.171 33.041 31.823 0.078 0.000 0.992 86 V HN 0.310 nan 8.190 nan 0.000 0.426 87 S N 3.688 119.462 115.700 0.124 0.000 2.643 87 S HA 0.370 4.842 4.470 0.005 0.000 0.266 87 S C -1.980 172.637 174.600 0.028 0.000 1.130 87 S CA -0.642 57.568 58.200 0.016 0.000 0.817 87 S CB 1.124 64.226 63.200 -0.164 0.000 1.107 87 S HN 0.783 nan 8.310 nan 0.000 0.471 88 W N 2.593 123.786 121.300 -0.178 0.000 2.218 88 W HA 0.251 4.914 4.660 0.006 0.000 0.326 88 W C 1.544 177.933 176.519 -0.217 0.000 1.276 88 W CA 0.600 57.862 57.345 -0.138 0.000 1.210 88 W CB 1.285 30.644 29.460 -0.168 0.000 1.143 88 W HN 0.992 nan 8.180 nan 0.000 0.563 89 S N 1.812 116.825 115.700 -1.146 0.000 2.392 89 S HA -0.305 4.168 4.470 0.005 0.000 0.232 89 S C 1.610 175.711 174.600 -0.831 0.000 1.041 89 S CA 2.439 60.190 58.200 -0.749 0.000 1.026 89 S CB -0.931 61.941 63.200 -0.545 0.000 0.845 89 S HN 0.643 nan 8.310 nan 0.000 0.465 90 T N -2.440 111.829 114.554 -0.475 0.000 3.215 90 T HA 0.130 4.482 4.350 0.005 0.000 0.254 90 T C 1.350 175.879 174.700 -0.284 0.000 1.149 90 T CA 0.967 62.904 62.100 -0.271 0.000 1.042 90 T CB -0.650 68.272 68.868 0.090 0.000 0.966 90 T HN 0.402 nan 8.240 nan 0.000 0.534 91 T N 0.770 115.023 114.554 -0.501 0.000 3.067 91 T HA 0.135 4.488 4.350 0.005 0.000 0.261 91 T C 0.694 174.980 174.700 -0.690 0.000 1.110 91 T CA 0.619 62.344 62.100 -0.625 0.000 1.113 91 T CB -0.229 68.094 68.868 -0.908 0.000 0.917 91 T HN 0.644 nan 8.240 nan 0.000 0.499 92 Y N -1.448 118.639 120.300 -0.354 0.000 2.558 92 Y HA 0.261 4.814 4.550 0.005 0.000 0.273 92 Y C 1.932 177.948 175.900 0.194 0.000 1.100 92 Y CA -0.627 57.401 58.100 -0.119 0.000 1.276 92 Y CB -0.388 37.949 38.460 -0.205 0.000 1.196 92 Y HN 0.060 nan 8.280 nan 0.000 0.527 93 Y N 0.910 121.409 120.300 0.333 0.000 2.053 93 Y HA -0.171 4.382 4.550 0.005 0.000 0.277 93 Y C -0.350 175.606 175.900 0.094 0.000 1.159 93 Y CA 0.681 58.914 58.100 0.222 0.000 1.125 93 Y CB -2.546 36.000 38.460 0.143 0.000 0.969 93 Y HN 0.099 nan 8.280 nan 0.000 0.492 94 P HA -0.185 nan 4.420 nan 0.000 0.217 94 P C 1.718 179.132 177.300 0.191 0.000 1.148 94 P CA 1.724 64.943 63.100 0.197 0.000 0.834 94 P CB -0.316 31.432 31.700 0.079 0.000 0.783 95 L N -0.910 120.408 121.223 0.159 0.000 2.083 95 L HA -0.177 4.165 4.340 0.005 0.000 0.209 95 L C 2.855 179.769 176.870 0.074 0.000 1.083 95 L CA 1.466 56.399 54.840 0.155 0.000 0.752 95 L CB -1.106 41.075 42.059 0.204 0.000 0.899 95 L HN 0.075 nan 8.230 nan 0.000 0.433 96 Q N 0.521 120.270 119.800 -0.085 0.000 2.096 96 Q HA -0.186 4.157 4.340 0.005 0.000 0.197 96 Q C 2.112 178.007 176.000 -0.175 0.000 0.964 96 Q CA 1.405 56.986 55.803 -0.371 0.000 0.838 96 Q CB 0.095 28.257 28.738 -0.959 0.000 0.906 96 Q HN 0.550 nan 8.270 nan 0.000 0.444 97 Q N -0.867 118.891 119.800 -0.070 0.000 2.226 97 Q HA -0.132 4.211 4.340 0.005 0.000 0.204 97 Q C 0.698 176.527 176.000 -0.286 0.000 0.975 97 Q CA 1.162 56.892 55.803 -0.121 0.000 0.866 97 Q CB 0.028 28.743 28.738 -0.039 0.000 0.915 97 Q HN 0.353 nan 8.270 nan 0.000 0.440 98 Y N -0.532 119.668 120.300 -0.165 0.000 2.495 98 Y HA 0.239 4.792 4.550 0.005 0.000 0.293 98 Y C 1.308 177.107 175.900 -0.168 0.000 1.186 98 Y CA 0.227 58.134 58.100 -0.320 0.000 1.266 98 Y CB 0.295 38.452 38.460 -0.505 0.000 1.101 98 Y HN 0.162 nan 8.280 nan 0.000 0.517 99 G N 0.190 108.960 108.800 -0.051 0.000 2.187 99 G HA2 -0.299 3.664 3.960 0.005 0.000 0.261 99 G HA3 -0.299 3.664 3.960 0.005 0.000 0.261 99 G C 0.002 174.965 174.900 0.105 0.000 1.000 99 G CA -0.036 45.073 45.100 0.014 0.000 0.718 99 G HN 0.139 nan 8.290 nan 0.000 0.519 100 L N -0.515 120.797 121.223 0.148 0.000 2.453 100 L HA 0.632 4.974 4.340 0.005 0.000 0.261 100 L C 0.954 177.908 176.870 0.140 0.000 1.179 100 L CA -0.942 53.999 54.840 0.168 0.000 0.813 100 L CB 0.990 43.163 42.059 0.190 0.000 1.110 100 L HN 0.353 nan 8.230 nan 0.000 0.466 101 R N 1.135 121.711 120.500 0.126 0.000 2.207 101 R HA 0.509 4.852 4.340 0.005 0.000 0.334 101 R C -1.450 174.930 176.300 0.134 0.000 1.013 101 R CA -0.271 55.912 56.100 0.138 0.000 0.858 101 R CB 0.550 30.911 30.300 0.101 0.000 1.094 101 R HN 0.361 nan 8.270 nan 0.000 0.457 102 V N 5.567 125.604 119.914 0.206 0.000 2.439 102 V HA 0.347 4.470 4.120 0.005 0.000 0.282 102 V C -0.024 176.115 176.094 0.075 0.000 1.039 102 V CA -0.542 61.830 62.300 0.121 0.000 0.913 102 V CB 1.478 33.422 31.823 0.201 0.000 0.983 102 V HN 0.684 nan 8.190 nan 0.000 0.460 103 K N 4.890 125.235 120.400 -0.091 0.000 2.425 103 K HA 0.483 4.805 4.320 0.005 0.000 0.259 103 K C -1.265 175.257 176.600 -0.130 0.000 0.978 103 K CA -0.506 55.772 56.287 -0.014 0.000 0.883 103 K CB 0.786 33.302 32.500 0.027 0.000 1.110 103 K HN 0.435 nan 8.250 nan 0.000 0.436 104 F N 2.427 122.465 119.950 0.147 0.000 2.389 104 F HA 0.289 4.819 4.527 0.004 0.000 0.337 104 F C 0.373 176.242 175.800 0.115 0.000 1.112 104 F CA -0.433 57.641 58.000 0.123 0.000 1.192 104 F CB 1.217 40.288 39.000 0.117 0.000 1.185 104 F HN 0.029 nan 8.300 nan 0.000 0.552 105 V N 2.130 122.200 119.914 0.260 0.000 2.638 105 V HA 0.180 4.303 4.120 0.005 0.000 0.306 105 V C -0.575 175.614 176.094 0.159 0.000 1.052 105 V CA -1.065 61.345 62.300 0.183 0.000 0.885 105 V CB 1.906 33.775 31.823 0.076 0.000 0.999 105 V HN 0.620 nan 8.190 nan 0.000 0.424 106 D N 3.030 123.514 120.400 0.141 0.000 2.472 106 D HA 0.147 4.790 4.640 0.005 0.000 0.237 106 D C 0.365 176.703 176.300 0.064 0.000 1.141 106 D CA 0.174 54.233 54.000 0.098 0.000 0.875 106 D CB 0.884 41.731 40.800 0.078 0.000 1.192 106 D HN 0.538 nan 8.370 nan 0.000 0.450 107 I N -0.278 120.324 120.570 0.053 0.000 3.395 107 I HA 0.279 4.451 4.170 0.005 0.000 0.290 107 I C 0.444 176.568 176.117 0.013 0.000 1.115 107 I CA -0.630 60.683 61.300 0.022 0.000 1.079 107 I CB 0.501 38.515 38.000 0.024 0.000 1.508 107 I HN 0.127 nan 8.210 nan 0.000 0.713 108 D N 1.266 121.662 120.400 -0.008 0.000 2.193 108 D HA 0.185 4.828 4.640 0.005 0.000 0.244 108 D C 0.462 176.764 176.300 0.003 0.000 1.064 108 D CA -0.396 53.599 54.000 -0.010 0.000 0.845 108 D CB 1.688 42.470 40.800 -0.030 0.000 1.148 108 D HN 0.667 nan 8.370 nan 0.000 0.464 109 I N 4.026 124.601 120.570 0.008 0.000 2.850 109 I HA -0.189 3.983 4.170 0.005 0.000 0.266 109 I C 1.537 177.669 176.117 0.026 0.000 1.257 109 I CA 0.791 62.104 61.300 0.022 0.000 1.465 109 I CB -0.035 37.963 38.000 -0.004 0.000 1.091 109 I HN 0.350 nan 8.210 nan 0.000 0.467 110 N N -0.640 118.068 118.700 0.013 0.000 2.333 110 N HA -0.033 4.710 4.740 0.005 0.000 0.183 110 N C 1.859 177.380 175.510 0.018 0.000 1.030 110 N CA 1.935 54.999 53.050 0.023 0.000 0.867 110 N CB -0.465 38.034 38.487 0.020 0.000 1.027 110 N HN 0.420 nan 8.380 nan 0.000 0.435 111 T N -1.106 113.442 114.554 -0.011 0.000 3.067 111 T HA 0.253 4.606 4.350 0.005 0.000 0.257 111 T C 1.244 175.912 174.700 -0.054 0.000 1.105 111 T CA 0.185 62.261 62.100 -0.041 0.000 1.104 111 T CB 0.192 69.014 68.868 -0.077 0.000 0.925 111 T HN 0.235 nan 8.240 nan 0.000 0.498 112 L N -1.417 119.787 121.223 -0.031 0.000 4.800 112 L HA -0.179 4.164 4.340 0.005 0.000 0.400 112 L C 0.070 176.908 176.870 -0.054 0.000 0.857 112 L CA 0.565 55.390 54.840 -0.025 0.000 1.908 112 L CB -2.031 40.017 42.059 -0.018 0.000 1.598 112 L HN 0.357 nan 8.230 nan 0.000 0.593 113 N N 0.596 119.240 118.700 -0.092 0.000 2.405 113 N HA 0.393 5.136 4.740 0.005 0.000 0.269 113 N C 0.119 175.571 175.510 -0.097 0.000 1.249 113 N CA -0.450 52.525 53.050 -0.125 0.000 0.974 113 N CB 0.869 39.236 38.487 -0.199 0.000 1.204 113 N HN 0.156 nan 8.380 nan 0.000 0.565 114 I N 1.074 121.577 120.570 -0.112 0.000 2.821 114 I HA -0.194 3.979 4.170 0.005 0.000 0.294 114 I C 0.211 176.282 176.117 -0.076 0.000 1.210 114 I CA 0.167 61.419 61.300 -0.079 0.000 1.430 114 I CB 0.116 38.058 38.000 -0.097 0.000 1.356 114 I HN 0.406 nan 8.210 nan 0.000 0.563 115 D N 7.542 127.922 120.400 -0.033 0.000 2.434 115 D HA -0.019 4.624 4.640 0.005 0.000 0.252 115 D C 1.199 177.474 176.300 -0.041 0.000 1.185 115 D CA -0.000 53.984 54.000 -0.027 0.000 0.886 115 D CB 0.779 41.583 40.800 0.007 0.000 1.148 115 D HN 0.336 nan 8.370 nan 0.000 0.483 116 I N 3.298 123.835 120.570 -0.055 0.000 2.252 116 I HA -0.161 4.011 4.170 0.005 0.000 0.245 116 I C 1.942 178.037 176.117 -0.037 0.000 1.102 116 I CA 0.876 62.140 61.300 -0.061 0.000 1.385 116 I CB -0.585 37.372 38.000 -0.072 0.000 1.064 116 I HN 0.572 nan 8.210 nan 0.000 0.414 117 E N 1.019 121.210 120.200 -0.016 0.000 2.153 117 E HA -0.134 4.219 4.350 0.005 0.000 0.194 117 E C 2.339 178.948 176.600 0.015 0.000 0.988 117 E CA 1.214 57.614 56.400 0.001 0.000 0.811 117 E CB -0.002 29.704 29.700 0.010 0.000 0.746 117 E HN 0.434 nan 8.360 nan 0.000 0.466 118 S N 1.334 117.052 115.700 0.031 0.000 2.345 118 S HA -0.135 4.338 4.470 0.005 0.000 0.220 118 S C 1.955 176.508 174.600 -0.078 0.000 1.031 118 S CA 0.543 58.789 58.200 0.075 0.000 0.996 118 S CB -0.403 62.892 63.200 0.157 0.000 0.882 118 S HN 0.106 nan 8.310 nan 0.000 0.445 119 L N 2.304 123.477 121.223 -0.083 0.000 1.997 119 L HA -0.249 4.093 4.340 0.005 0.000 0.227 119 L C 2.134 178.926 176.870 -0.130 0.000 1.087 119 L CA 1.955 56.721 54.840 -0.123 0.000 0.797 119 L CB -0.892 41.111 42.059 -0.094 0.000 0.902 119 L HN 0.200 nan 8.230 nan 0.000 0.441 120 K N -1.130 119.221 120.400 -0.081 0.000 2.090 120 K HA -0.340 3.983 4.320 0.005 0.000 0.218 120 K C 2.128 178.687 176.600 -0.069 0.000 1.055 120 K CA 2.470 58.722 56.287 -0.057 0.000 0.941 120 K CB -0.231 32.251 32.500 -0.030 0.000 0.722 120 K HN 0.446 nan 8.250 nan 0.000 0.458 121 E N -0.591 119.562 120.200 -0.079 0.000 2.072 121 E HA -0.068 4.285 4.350 0.005 0.000 0.190 121 E C 1.617 178.102 176.600 -0.192 0.000 0.982 121 E CA 1.182 57.541 56.400 -0.069 0.000 0.803 121 E CB -0.034 29.684 29.700 0.029 0.000 0.755 121 E HN 0.388 nan 8.360 nan 0.000 0.453 122 A N 0.221 122.769 122.820 -0.454 0.000 2.119 122 A HA 0.051 4.374 4.320 0.005 0.000 0.217 122 A C 0.849 178.290 177.584 -0.238 0.000 1.153 122 A CA 0.264 51.949 52.037 -0.586 0.000 0.692 122 A CB -0.045 18.468 19.000 -0.812 0.000 0.799 122 A HN 0.098 nan 8.150 nan 0.000 0.458 123 V N 0.669 120.483 119.914 -0.165 0.000 2.614 123 V HA 0.409 4.532 4.120 0.005 0.000 0.291 123 V C 0.490 176.544 176.094 -0.066 0.000 1.049 123 V CA 0.315 62.558 62.300 -0.095 0.000 1.038 123 V CB 1.105 32.885 31.823 -0.073 0.000 0.980 123 V HN 0.403 nan 8.190 nan 0.000 0.481 124 T N 2.170 116.697 114.554 -0.045 0.000 2.812 124 T HA 0.225 4.577 4.350 0.005 0.000 0.294 124 T C 0.464 175.153 174.700 -0.019 0.000 1.159 124 T CA -0.449 61.635 62.100 -0.026 0.000 1.008 124 T CB 1.706 70.563 68.868 -0.018 0.000 1.289 124 T HN 0.679 nan 8.240 nan 0.000 0.514 125 D N 0.447 120.840 120.400 -0.012 0.000 2.265 125 D HA -0.042 4.601 4.640 0.005 0.000 0.208 125 D C 1.710 178.004 176.300 -0.010 0.000 0.977 125 D CA 1.157 55.152 54.000 -0.010 0.000 0.871 125 D CB 0.148 40.945 40.800 -0.005 0.000 0.925 125 D HN 0.335 nan 8.370 nan 0.000 0.485 126 S N -1.320 114.375 115.700 -0.008 0.000 2.503 126 S HA 0.025 4.498 4.470 0.005 0.000 0.217 126 S C 0.854 175.447 174.600 -0.012 0.000 0.999 126 S CA -0.065 58.131 58.200 -0.006 0.000 0.914 126 S CB 0.274 63.475 63.200 0.002 0.000 0.782 126 S HN 0.082 nan 8.310 nan 0.000 0.520 127 T N 3.621 118.164 114.554 -0.018 0.000 2.792 127 T HA 0.082 4.435 4.350 0.005 0.000 0.286 127 T C 0.949 175.632 174.700 -0.029 0.000 0.970 127 T CA 0.301 62.386 62.100 -0.026 0.000 1.187 127 T CB 0.388 69.234 68.868 -0.036 0.000 0.915 127 T HN 0.108 nan 8.240 nan 0.000 0.529 128 K N 1.191 121.572 120.400 -0.032 0.000 2.365 128 K HA 0.429 4.752 4.320 0.005 0.000 0.195 128 K C 0.643 177.216 176.600 -0.045 0.000 1.079 128 K CA 0.208 56.470 56.287 -0.041 0.000 0.979 128 K CB 0.856 33.325 32.500 -0.052 0.000 0.929 128 K HN 0.664 nan 8.250 nan 0.000 0.523 129 A N 0.883 123.677 122.820 -0.042 0.000 2.606 129 A HA 0.712 5.035 4.320 0.005 0.000 0.293 129 A C -1.421 176.136 177.584 -0.045 0.000 1.082 129 A CA -0.676 51.335 52.037 -0.043 0.000 0.685 129 A CB 1.300 20.272 19.000 -0.048 0.000 1.284 129 A HN 0.055 nan 8.150 nan 0.000 0.408 130 I N 1.593 122.137 120.570 -0.044 0.000 2.447 130 I HA 0.291 4.463 4.170 0.005 0.000 0.287 130 I C -1.228 174.854 176.117 -0.058 0.000 1.023 130 I CA -0.687 60.579 61.300 -0.056 0.000 1.083 130 I CB 1.844 39.813 38.000 -0.051 0.000 1.245 130 I HN 0.519 nan 8.210 nan 0.000 0.434 131 L N 7.944 129.118 121.223 -0.083 0.000 2.270 131 L HA 0.399 4.742 4.340 0.005 0.000 0.286 131 L C 0.427 177.224 176.870 -0.121 0.000 1.059 131 L CA 0.066 54.845 54.840 -0.102 0.000 0.839 131 L CB 0.541 42.522 42.059 -0.129 0.000 1.221 131 L HN 0.678 nan 8.230 nan 0.000 0.431 132 T N 2.019 116.511 114.554 -0.103 0.000 2.909 132 T HA 0.693 5.046 4.350 0.005 0.000 0.289 132 T C -0.144 174.462 174.700 -0.158 0.000 1.005 132 T CA -0.728 61.292 62.100 -0.134 0.000 1.084 132 T CB 1.481 70.275 68.868 -0.124 0.000 0.975 132 T HN 0.330 nan 8.240 nan 0.000 0.509 133 V N 2.818 122.621 119.914 -0.185 0.000 2.482 133 V HA 0.366 4.488 4.120 0.005 0.000 0.295 133 V C -0.462 175.508 176.094 -0.207 0.000 1.026 133 V CA -1.245 60.938 62.300 -0.195 0.000 0.856 133 V CB 1.463 33.172 31.823 -0.190 0.000 1.001 133 V HN 0.898 nan 8.190 nan 0.000 0.424 134 N N 4.374 122.948 118.700 -0.210 0.000 2.402 134 N HA 0.309 5.051 4.740 0.005 0.000 0.252 134 N C -0.597 174.786 175.510 -0.211 0.000 1.118 134 N CA -0.308 52.612 53.050 -0.216 0.000 0.945 134 N CB 1.856 40.229 38.487 -0.190 0.000 1.147 134 N HN 0.499 nan 8.380 nan 0.000 0.495 135 L N 3.016 124.123 121.223 -0.192 0.000 2.349 135 L HA 0.176 4.519 4.340 0.005 0.000 0.275 135 L C 0.743 177.518 176.870 -0.159 0.000 1.115 135 L CA -0.069 54.668 54.840 -0.171 0.000 0.820 135 L CB 0.354 42.337 42.059 -0.127 0.000 1.135 135 L HN 0.506 nan 8.230 nan 0.000 0.445 136 L N 4.836 125.971 121.223 -0.147 0.000 3.948 136 L HA -0.288 4.055 4.340 0.005 0.000 0.453 136 L C 1.116 177.998 176.870 0.019 0.000 1.137 136 L CA 0.615 55.458 54.840 0.005 0.000 0.881 136 L CB -2.604 39.522 42.059 0.111 0.000 1.797 136 L HN 1.044 nan 8.230 nan 0.000 0.957 137 G N -1.739 107.023 108.800 -0.063 0.000 2.176 137 G HA2 -0.322 3.641 3.960 0.005 0.000 0.253 137 G HA3 -0.322 3.641 3.960 0.005 0.000 0.253 137 G C 0.017 174.790 174.900 -0.211 0.000 0.979 137 G CA 0.248 45.318 45.100 -0.051 0.000 0.641 137 G HN 0.584 nan 8.290 nan 0.000 0.530 138 N N 1.537 120.089 118.700 -0.246 0.000 2.425 138 N HA 0.606 5.348 4.740 0.005 0.000 0.268 138 N C -2.500 172.875 175.510 -0.225 0.000 0.991 138 N CA -1.785 51.098 53.050 -0.278 0.000 0.931 138 N CB 1.889 40.200 38.487 -0.293 0.000 1.130 138 N HN 0.055 nan 8.380 nan 0.000 0.493 139 P HA 0.129 nan 4.420 nan 0.000 0.274 139 P C -0.647 176.404 177.300 -0.416 0.000 1.231 139 P CA -0.244 62.714 63.100 -0.236 0.000 0.790 139 P CB 0.619 32.254 31.700 -0.109 0.000 0.951 140 N N 2.011 120.301 118.700 -0.684 0.000 2.530 140 N HA 0.053 4.796 4.740 0.005 0.000 0.277 140 N C 0.116 174.908 175.510 -1.197 0.000 1.168 140 N CA -0.156 52.344 53.050 -0.916 0.000 0.979 140 N CB 0.376 38.118 38.487 -1.242 0.000 1.141 140 N HN 0.353 nan 8.380 nan 0.000 0.459 141 N N 2.614 120.812 118.700 -0.837 0.000 2.434 141 N HA -0.016 4.726 4.740 0.005 0.000 0.273 141 N C 0.326 175.390 175.510 -0.743 0.000 1.210 141 N CA 0.103 52.672 53.050 -0.802 0.000 0.992 141 N CB -0.328 37.975 38.487 -0.308 0.000 1.355 141 N HN 0.391 nan 8.380 nan 0.000 0.495 142 F N 0.995 120.408 119.950 -0.895 0.000 2.451 142 F HA -0.037 4.492 4.527 0.004 0.000 0.299 142 F C 1.742 177.577 175.800 0.058 0.000 1.101 142 F CA 0.426 58.233 58.000 -0.323 0.000 1.436 142 F CB 0.248 39.060 39.000 -0.312 0.000 1.074 142 F HN 0.354 nan 8.300 nan 0.000 0.553 143 D N -0.308 120.297 120.400 0.341 0.000 2.183 143 D HA -0.094 4.549 4.640 0.005 0.000 0.205 143 D C 2.112 178.498 176.300 0.143 0.000 0.962 143 D CA 0.796 54.978 54.000 0.302 0.000 0.849 143 D CB -0.120 40.884 40.800 0.339 0.000 0.978 143 D HN 0.162 nan 8.370 nan 0.000 0.488 144 E N 0.210 120.449 120.200 0.066 0.000 2.072 144 E HA -0.077 4.276 4.350 0.005 0.000 0.191 144 E C 2.071 178.664 176.600 -0.012 0.000 0.985 144 E CA 0.496 56.902 56.400 0.010 0.000 0.801 144 E CB 0.010 29.687 29.700 -0.037 0.000 0.750 144 E HN 0.135 nan 8.360 nan 0.000 0.452 145 I N 1.199 121.742 120.570 -0.045 0.000 2.142 145 I HA -0.270 3.903 4.170 0.005 0.000 0.240 145 I C 1.769 177.902 176.117 0.026 0.000 1.078 145 I CA 1.206 62.481 61.300 -0.041 0.000 1.343 145 I CB -1.032 36.925 38.000 -0.072 0.000 1.046 145 I HN 0.204 nan 8.210 nan 0.000 0.405 146 N N 1.218 119.970 118.700 0.087 0.000 2.272 146 N HA -0.183 4.560 4.740 0.005 0.000 0.185 146 N C 1.753 177.300 175.510 0.061 0.000 1.014 146 N CA 1.144 54.252 53.050 0.097 0.000 0.870 146 N CB -0.185 38.389 38.487 0.145 0.000 0.975 146 N HN 0.426 nan 8.380 nan 0.000 0.433 147 K N 0.355 120.787 120.400 0.053 0.000 2.025 147 K HA 0.044 4.366 4.320 0.005 0.000 0.207 147 K C 2.046 178.658 176.600 0.020 0.000 1.049 147 K CA 0.712 57.021 56.287 0.037 0.000 0.933 147 K CB -0.100 32.420 32.500 0.034 0.000 0.714 147 K HN 0.089 nan 8.250 nan 0.000 0.438 148 I N 0.835 121.410 120.570 0.009 0.000 2.264 148 I HA -0.287 3.885 4.170 0.005 0.000 0.248 148 I C 1.923 178.037 176.117 -0.005 0.000 1.111 148 I CA 1.213 62.509 61.300 -0.007 0.000 1.382 148 I CB -0.123 37.862 38.000 -0.025 0.000 1.060 148 I HN 0.086 nan 8.210 nan 0.000 0.418 149 I N 0.463 121.037 120.570 0.005 0.000 2.439 149 I HA -0.087 4.085 4.170 0.005 0.000 0.251 149 I C 1.899 178.022 176.117 0.009 0.000 1.139 149 I CA 1.057 62.361 61.300 0.006 0.000 1.438 149 I CB -0.808 37.204 38.000 0.020 0.000 1.085 149 I HN 0.346 nan 8.210 nan 0.000 0.427 150 G N 0.633 109.443 108.800 0.016 0.000 2.337 150 G HA2 -0.207 3.756 3.960 0.005 0.000 0.290 150 G HA3 -0.207 3.756 3.960 0.005 0.000 0.290 150 G C 1.133 176.041 174.900 0.013 0.000 1.003 150 G CA 0.538 45.647 45.100 0.015 0.000 0.825 150 G HN 1.084 nan 8.290 nan 0.000 0.509 151 G N -2.068 106.741 108.800 0.015 0.000 2.141 151 G HA2 -0.245 3.718 3.960 0.005 0.000 0.231 151 G HA3 -0.245 3.718 3.960 0.005 0.000 0.231 151 G C 0.361 175.264 174.900 0.005 0.000 0.984 151 G CA 0.758 45.865 45.100 0.011 0.000 0.660 151 G HN 0.917 nan 8.290 nan 0.000 0.525 152 R N 0.188 120.690 120.500 0.003 0.000 2.459 152 R HA 0.407 4.750 4.340 0.005 0.000 0.281 152 R C -0.248 176.049 176.300 -0.005 0.000 1.050 152 R CA -0.355 55.744 56.100 -0.003 0.000 1.055 152 R CB 0.603 30.899 30.300 -0.005 0.000 1.045 152 R HN 0.203 nan 8.270 nan 0.000 0.495 153 D N 3.447 123.841 120.400 -0.010 0.000 2.498 153 D HA 0.091 4.733 4.640 0.005 0.000 0.229 153 D C -0.715 175.573 176.300 -0.020 0.000 1.188 153 D CA 0.246 54.237 54.000 -0.015 0.000 1.028 153 D CB -0.103 40.686 40.800 -0.018 0.000 1.087 153 D HN 0.269 nan 8.370 nan 0.000 0.510 154 I N 4.277 124.837 120.570 -0.017 0.000 2.478 154 I HA 0.253 4.426 4.170 0.005 0.000 0.287 154 I C -0.006 176.100 176.117 -0.018 0.000 1.042 154 I CA -1.049 60.239 61.300 -0.021 0.000 1.067 154 I CB 1.807 39.796 38.000 -0.018 0.000 1.233 154 I HN 0.162 nan 8.210 nan 0.000 0.431 155 I N 6.209 126.762 120.570 -0.028 0.000 2.529 155 I HA 0.125 4.298 4.170 0.005 0.000 0.284 155 I C -0.232 175.877 176.117 -0.013 0.000 1.082 155 I CA -0.192 61.094 61.300 -0.023 0.000 1.406 155 I CB 0.896 38.872 38.000 -0.040 0.000 1.405 155 I HN 0.335 nan 8.210 nan 0.000 0.548 156 L N 8.051 129.278 121.223 0.006 0.000 2.334 156 L HA 0.701 5.044 4.340 0.005 0.000 0.276 156 L C -1.106 175.776 176.870 0.021 0.000 1.014 156 L CA -0.121 54.734 54.840 0.025 0.000 0.815 156 L CB 1.230 43.331 42.059 0.070 0.000 1.268 156 L HN 0.483 nan 8.230 nan 0.000 0.428 157 L N 3.400 124.629 121.223 0.011 0.000 2.376 157 L HA 0.623 4.966 4.340 0.005 0.000 0.258 157 L C -0.813 176.052 176.870 -0.008 0.000 1.013 157 L CA -0.756 54.080 54.840 -0.008 0.000 0.822 157 L CB 2.435 44.469 42.059 -0.041 0.000 1.388 157 L HN 0.608 nan 8.230 nan 0.000 0.413 158 E N 0.550 120.730 120.200 -0.034 0.000 2.266 158 E HA 0.221 4.573 4.350 0.005 0.000 0.268 158 E C -1.659 174.853 176.600 -0.147 0.000 0.879 158 E CA -0.632 55.729 56.400 -0.065 0.000 0.762 158 E CB 2.552 32.228 29.700 -0.040 0.000 1.199 158 E HN 0.367 nan 8.360 nan 0.000 0.422 159 D N 2.586 122.876 120.400 -0.185 0.000 2.472 159 D HA 0.114 4.757 4.640 0.005 0.000 0.234 159 D C -0.505 175.625 176.300 -0.282 0.000 1.088 159 D CA -0.313 53.548 54.000 -0.231 0.000 0.882 159 D CB 0.513 41.174 40.800 -0.232 0.000 1.037 159 D HN 0.305 nan 8.370 nan 0.000 0.520 160 N N 2.401 120.858 118.700 -0.405 0.000 2.320 160 N HA 0.030 4.772 4.740 0.005 0.000 0.237 160 N C 0.876 176.114 175.510 -0.453 0.000 1.129 160 N CA -0.235 52.523 53.050 -0.487 0.000 0.854 160 N CB -0.283 37.750 38.487 -0.757 0.000 1.083 160 N HN 0.325 nan 8.380 nan 0.000 0.504 161 C N -0.157 118.944 119.300 -0.331 0.000 2.421 161 C HA -0.001 4.462 4.460 0.005 0.000 0.296 161 C C 1.532 176.368 174.990 -0.255 0.000 1.470 161 C CA 0.724 59.603 59.018 -0.231 0.000 1.779 161 C CB -1.015 26.605 27.740 -0.200 0.000 1.715 161 C HN 0.550 nan 8.230 nan 0.000 0.564 162 E N -1.179 118.814 120.200 -0.346 0.000 2.641 162 E HA 0.058 4.411 4.350 0.005 0.000 0.224 162 E C 0.666 177.140 176.600 -0.210 0.000 0.951 162 E CA 0.022 56.100 56.400 -0.536 0.000 1.102 162 E CB 0.458 29.628 29.700 -0.884 0.000 1.091 162 E HN 0.383 nan 8.360 nan 0.000 0.507 163 S N 1.126 116.715 115.700 -0.184 0.000 2.668 163 S HA 0.250 4.723 4.470 0.005 0.000 0.244 163 S C -0.058 174.437 174.600 -0.174 0.000 1.140 163 S CA -0.391 57.721 58.200 -0.147 0.000 1.134 163 S CB 0.171 63.281 63.200 -0.149 0.000 0.954 163 S HN 0.226 nan 8.310 nan 0.000 0.490 164 M N 2.022 121.492 119.600 -0.218 0.000 2.252 164 M HA 0.329 4.812 4.480 0.005 0.000 0.348 164 M C 1.171 177.416 176.300 -0.091 0.000 1.334 164 M CA 1.589 56.880 55.300 -0.016 0.000 1.071 164 M CB -0.003 32.679 32.600 0.137 0.000 1.763 164 M HN 0.641 nan 8.290 nan 0.000 0.452 165 G N 2.989 111.914 108.800 0.208 0.000 2.179 165 G HA2 -0.222 3.741 3.960 0.005 0.000 0.260 165 G HA3 -0.222 3.741 3.960 0.005 0.000 0.260 165 G C 0.108 175.088 174.900 0.135 0.000 0.977 165 G CA 0.194 45.413 45.100 0.198 0.000 0.641 165 G HN 1.180 nan 8.290 nan 0.000 0.533 166 A N -0.374 122.501 122.820 0.091 0.000 2.351 166 A HA 0.729 5.052 4.320 0.005 0.000 0.257 166 A C 0.438 178.126 177.584 0.173 0.000 1.087 166 A CA 1.129 53.224 52.037 0.096 0.000 0.798 166 A CB 0.704 19.719 19.000 0.025 0.000 1.033 166 A HN 0.810 nan 8.150 nan 0.000 0.488 167 T N 1.802 116.472 114.554 0.192 0.000 2.949 167 T HA 0.432 4.785 4.350 0.005 0.000 0.300 167 T C -1.320 173.566 174.700 0.310 0.000 0.988 167 T CA -0.034 62.215 62.100 0.248 0.000 0.993 167 T CB 0.246 69.220 68.868 0.178 0.000 0.984 167 T HN 0.456 nan 8.240 nan 0.000 0.442 168 F N 4.994 125.096 119.950 0.253 0.000 2.415 168 F HA 0.359 4.889 4.527 0.004 0.000 0.348 168 F C 0.780 176.754 175.800 0.290 0.000 1.119 168 F CA -1.184 56.964 58.000 0.246 0.000 1.069 168 F CB 0.487 39.626 39.000 0.232 0.000 1.124 168 F HN 0.634 nan 8.300 nan 0.000 0.472 169 N N 6.594 125.088 118.700 -0.343 0.000 2.652 169 N HA -0.341 4.402 4.740 0.005 0.000 0.281 169 N C -0.247 175.239 175.510 -0.041 0.000 1.084 169 N CA 0.931 53.835 53.050 -0.245 0.000 0.775 169 N CB -1.032 37.241 38.487 -0.356 0.000 0.923 169 N HN 0.932 nan 8.380 nan 0.000 0.558 170 N N -1.403 117.301 118.700 0.006 0.000 2.686 170 N HA -0.257 4.486 4.740 0.005 0.000 0.249 170 N C -0.004 175.527 175.510 0.034 0.000 1.082 170 N CA 1.393 54.459 53.050 0.025 0.000 0.725 170 N CB -0.425 38.060 38.487 -0.004 0.000 1.009 170 N HN 0.731 nan 8.380 nan 0.000 0.545 171 K N 0.351 120.813 120.400 0.103 0.000 2.426 171 K HA 0.432 4.754 4.320 0.005 0.000 0.251 171 K C -0.635 176.115 176.600 0.250 0.000 0.941 171 K CA -0.741 55.581 56.287 0.059 0.000 0.808 171 K CB 1.652 34.059 32.500 -0.154 0.000 1.265 171 K HN 0.120 nan 8.250 nan 0.000 0.432 172 C N 2.647 122.066 119.300 0.198 0.000 2.527 172 C HA 0.585 5.048 4.460 0.005 0.000 0.396 172 C C 1.040 176.330 174.990 0.500 0.000 1.289 172 C CA -1.099 58.125 59.018 0.344 0.000 2.047 172 C CB -0.362 27.595 27.740 0.361 0.000 2.568 172 C HN 0.874 nan 8.230 nan 0.000 0.573 173 A N 2.671 125.736 122.820 0.408 0.000 2.577 173 A HA 0.412 4.734 4.320 0.005 0.000 0.233 173 A C 1.615 179.309 177.584 0.183 0.000 1.076 173 A CA 0.867 53.036 52.037 0.220 0.000 0.767 173 A CB -0.779 18.261 19.000 0.066 0.000 1.017 173 A HN 2.609 nan 8.150 nan 0.000 0.511 174 G N -0.139 108.690 108.800 0.049 0.000 2.196 174 G HA2 -0.311 3.651 3.960 0.005 0.000 0.268 174 G HA3 -0.311 3.651 3.960 0.005 0.000 0.268 174 G C 0.935 175.908 174.900 0.123 0.000 0.975 174 G CA 1.762 46.845 45.100 -0.029 0.000 0.648 174 G HN 2.252 nan 8.290 nan 0.000 0.538 175 T N -3.292 111.369 114.554 0.179 0.000 3.023 175 T HA 0.443 4.795 4.350 0.005 0.000 0.253 175 T C 1.794 176.426 174.700 -0.114 0.000 1.038 175 T CA 0.854 62.980 62.100 0.043 0.000 0.962 175 T CB -0.124 68.754 68.868 0.017 0.000 1.018 175 T HN 0.128 nan 8.240 nan 0.000 0.521 176 F N 3.100 122.885 119.950 -0.275 0.000 2.113 176 F HA 0.332 4.862 4.527 0.004 0.000 0.297 176 F C 2.063 177.725 175.800 -0.229 0.000 1.103 176 F CA 0.401 58.162 58.000 -0.397 0.000 1.248 176 F CB -1.000 37.357 39.000 -1.072 0.000 0.999 176 F HN 0.335 nan 8.300 nan 0.000 0.475 177 G N -0.249 108.571 108.800 0.034 0.000 2.599 177 G HA2 0.281 4.244 3.960 0.005 0.000 0.264 177 G HA3 0.281 4.244 3.960 0.005 0.000 0.264 177 G C 0.731 175.643 174.900 0.020 0.000 1.200 177 G CA -0.421 44.701 45.100 0.038 0.000 0.896 177 G HN 0.206 nan 8.290 nan 0.000 0.536 178 L N -0.296 120.938 121.223 0.017 0.000 2.081 178 L HA 0.163 4.506 4.340 0.005 0.000 0.212 178 L C 1.107 177.991 176.870 0.023 0.000 1.080 178 L CA 1.606 56.454 54.840 0.013 0.000 0.754 178 L CB -0.421 41.640 42.059 0.003 0.000 0.893 178 L HN 0.498 nan 8.230 nan 0.000 0.433 179 M N -2.223 117.389 119.600 0.020 0.000 2.593 179 M HA 0.592 5.075 4.480 0.005 0.000 0.290 179 M C -0.348 175.961 176.300 0.015 0.000 1.244 179 M CA -0.133 55.186 55.300 0.031 0.000 0.857 179 M CB 2.314 34.928 32.600 0.024 0.000 1.738 179 M HN 0.013 nan 8.290 nan 0.000 0.461 180 G N 0.094 108.912 108.800 0.031 0.000 2.619 180 G HA2 0.774 4.737 3.960 0.005 0.000 0.296 180 G HA3 0.774 4.737 3.960 0.005 0.000 0.296 180 G C -1.502 173.367 174.900 -0.052 0.000 1.334 180 G CA -0.576 44.498 45.100 -0.043 0.000 0.934 180 G HN 0.687 nan 8.290 nan 0.000 0.476 181 T N -1.489 112.913 114.554 -0.253 0.000 2.886 181 T HA 0.758 5.111 4.350 0.005 0.000 0.292 181 T C -1.276 173.212 174.700 -0.354 0.000 1.012 181 T CA -0.682 61.322 62.100 -0.159 0.000 0.982 181 T CB 1.360 70.164 68.868 -0.106 0.000 1.018 181 T HN 0.273 nan 8.240 nan 0.000 0.451 182 F N 1.249 121.178 119.950 -0.036 0.000 2.522 182 F HA 0.744 5.273 4.527 0.004 0.000 0.324 182 F C 0.634 176.460 175.800 0.043 0.000 1.077 182 F CA -1.111 56.908 58.000 0.031 0.000 0.944 182 F CB 2.338 41.465 39.000 0.211 0.000 1.175 182 F HN 0.695 nan 8.300 nan 0.000 0.468 183 S N 0.632 116.472 115.700 0.234 0.000 2.478 183 S HA 0.529 5.002 4.470 0.005 0.000 0.312 183 S C -0.338 174.441 174.600 0.299 0.000 1.094 183 S CA -0.556 57.756 58.200 0.186 0.000 1.081 183 S CB 0.657 63.894 63.200 0.061 0.000 1.007 183 S HN 0.658 nan 8.310 nan 0.000 0.475 184 S N 4.931 120.823 115.700 0.321 0.000 2.460 184 S HA 0.393 4.866 4.470 0.005 0.000 0.211 184 S C -0.468 174.341 174.600 0.348 0.000 1.312 184 S CA -0.658 57.753 58.200 0.352 0.000 1.256 184 S CB -0.574 62.842 63.200 0.360 0.000 1.086 184 S HN 0.612 nan 8.310 nan 0.000 0.507 185 F N 1.642 121.687 119.950 0.159 0.000 2.380 185 F HA 0.477 5.008 4.527 0.006 0.000 0.321 185 F C 1.461 177.369 175.800 0.180 0.000 1.103 185 F CA -1.432 56.652 58.000 0.140 0.000 1.067 185 F CB 0.471 39.510 39.000 0.065 0.000 1.265 185 F HN 0.225 nan 8.300 nan 0.000 0.517 186 Y N 2.884 122.757 120.300 -0.712 0.000 1.967 186 Y HA -0.329 4.223 4.550 0.004 0.000 0.260 186 Y C 1.270 176.986 175.900 -0.308 0.000 1.181 186 Y CA 2.423 60.167 58.100 -0.592 0.000 1.097 186 Y CB -0.847 37.054 38.460 -0.930 0.000 0.934 186 Y HN 0.724 nan 8.280 nan 0.000 0.492 190 I N -0.360 120.468 120.570 0.430 0.000 2.797 190 I HA 0.912 5.084 4.170 0.005 0.000 0.307 190 I C -0.857 175.457 176.117 0.328 0.000 1.033 190 I CA -1.231 60.313 61.300 0.406 0.000 1.071 190 I CB 2.630 40.875 38.000 0.408 0.000 1.255 190 I HN 0.152 nan 8.210 nan 0.000 0.445 191 A N 2.015 125.039 122.820 0.339 0.000 2.422 191 A HA 0.685 5.008 4.320 0.005 0.000 0.302 191 A C -0.054 177.774 177.584 0.406 0.000 1.041 191 A CA -0.112 52.114 52.037 0.314 0.000 0.708 191 A CB 1.477 20.588 19.000 0.185 0.000 1.257 191 A HN 0.920 nan 8.150 nan 0.000 0.414 192 T N -0.630 114.109 114.554 0.307 0.000 3.288 192 T HA 0.457 4.810 4.350 0.005 0.000 0.293 192 T C 0.789 175.645 174.700 0.261 0.000 1.008 192 T CA 0.750 63.005 62.100 0.259 0.000 0.929 192 T CB -0.852 68.064 68.868 0.080 0.000 1.152 192 T HN 1.063 nan 8.240 nan 0.000 0.517 193 M N -1.170 118.582 119.600 0.254 0.000 2.963 193 M HA -0.138 4.344 4.480 0.005 0.000 0.198 193 M C -0.579 175.798 176.300 0.129 0.000 0.612 193 M CA 1.344 56.715 55.300 0.119 0.000 0.757 193 M CB -1.123 31.542 32.600 0.108 0.000 2.712 193 M HN 0.342 nan 8.290 nan 0.000 0.286 194 E N 0.024 120.349 120.200 0.208 0.000 2.381 194 E HA 0.661 5.014 4.350 0.005 0.000 0.286 194 E C -0.893 175.836 176.600 0.215 0.000 0.960 194 E CA 0.366 56.946 56.400 0.301 0.000 0.793 194 E CB 2.493 32.322 29.700 0.215 0.000 1.225 194 E HN 0.468 nan 8.360 nan 0.000 0.420 195 G N 0.311 109.242 108.800 0.220 0.000 2.519 195 G HA2 0.637 4.600 3.960 0.005 0.000 0.292 195 G HA3 0.637 4.600 3.960 0.005 0.000 0.292 195 G C -1.154 173.843 174.900 0.161 0.000 1.507 195 G CA -0.037 45.165 45.100 0.169 0.000 0.806 195 G HN 0.563 nan 8.290 nan 0.000 0.523 196 G N -1.481 107.395 108.800 0.127 0.000 2.720 196 G HA2 0.637 4.600 3.960 0.005 0.000 0.295 196 G HA3 0.637 4.600 3.960 0.005 0.000 0.295 196 G C -1.414 173.516 174.900 0.050 0.000 1.437 196 G CA -0.314 44.846 45.100 0.100 0.000 0.886 196 G HN 1.177 nan 8.290 nan 0.000 0.509 197 C N 0.290 119.597 119.300 0.012 0.000 2.880 197 C HA 0.701 5.163 4.460 0.005 0.000 0.320 197 C C -0.443 174.529 174.990 -0.029 0.000 1.176 197 C CA -0.542 58.365 59.018 -0.186 0.000 1.390 197 C CB 1.047 28.280 27.740 -0.845 0.000 1.846 197 C HN 0.674 nan 8.230 nan 0.000 0.478 198 I N 2.871 123.416 120.570 -0.042 0.000 2.465 198 I HA 0.629 4.802 4.170 0.005 0.000 0.291 198 I C -0.085 176.078 176.117 0.078 0.000 1.014 198 I CA -0.478 60.862 61.300 0.066 0.000 1.093 198 I CB 1.643 39.677 38.000 0.056 0.000 1.267 198 I HN 0.530 nan 8.210 nan 0.000 0.431 199 V N 1.777 121.792 119.914 0.169 0.000 2.769 199 V HA 0.916 5.039 4.120 0.005 0.000 0.312 199 V C -0.411 175.765 176.094 0.137 0.000 1.058 199 V CA -0.132 62.263 62.300 0.159 0.000 0.952 199 V CB 1.796 33.755 31.823 0.227 0.000 1.019 199 V HN 0.853 nan 8.190 nan 0.000 0.445 200 T N 0.359 114.996 114.554 0.137 0.000 2.769 200 T HA 0.427 4.779 4.350 0.005 0.000 0.306 200 T C -0.703 174.106 174.700 0.183 0.000 1.400 200 T CA -0.101 62.077 62.100 0.131 0.000 1.007 200 T CB 2.220 71.157 68.868 0.115 0.000 1.392 200 T HN 0.828 nan 8.240 nan 0.000 0.500 201 D N 0.282 120.771 120.400 0.149 0.000 2.454 201 D HA 0.150 4.793 4.640 0.005 0.000 0.219 201 D C -0.086 176.371 176.300 0.262 0.000 1.081 201 D CA 0.040 54.127 54.000 0.146 0.000 0.867 201 D CB 0.426 41.242 40.800 0.027 0.000 1.054 201 D HN 0.517 nan 8.370 nan 0.000 0.500 202 D N 1.878 122.366 120.400 0.147 0.000 2.338 202 D HA -0.027 4.616 4.640 0.005 0.000 0.255 202 D C 1.081 177.330 176.300 -0.086 0.000 1.237 202 D CA 0.141 54.175 54.000 0.056 0.000 0.883 202 D CB 1.396 42.206 40.800 0.017 0.000 1.087 202 D HN 0.048 nan 8.370 nan 0.000 0.485 203 E N 3.050 123.161 120.200 -0.148 0.000 2.058 203 E HA -0.215 4.138 4.350 0.005 0.000 0.194 203 E C 1.382 177.679 176.600 -0.505 0.000 0.997 203 E CA 0.942 57.078 56.400 -0.440 0.000 0.801 203 E CB 0.249 29.805 29.700 -0.240 0.000 0.746 203 E HN 0.614 nan 8.360 nan 0.000 0.450 204 E N 0.140 120.162 120.200 -0.295 0.000 2.038 204 E HA -0.219 4.134 4.350 0.005 0.000 0.195 204 E C 2.135 178.668 176.600 -0.111 0.000 1.000 204 E CA 1.250 57.532 56.400 -0.196 0.000 0.803 204 E CB -0.012 29.642 29.700 -0.076 0.000 0.750 204 E HN 0.246 nan 8.360 nan 0.000 0.448 205 I N 0.758 121.290 120.570 -0.063 0.000 2.163 205 I HA -0.284 3.889 4.170 0.005 0.000 0.243 205 I C 2.404 178.530 176.117 0.015 0.000 1.085 205 I CA 1.223 62.525 61.300 0.002 0.000 1.347 205 I CB -1.711 36.302 38.000 0.022 0.000 1.044 205 I HN 0.267 nan 8.210 nan 0.000 0.408 206 Y N 2.102 122.260 120.300 -0.237 0.000 2.069 206 Y HA -0.309 4.244 4.550 0.004 0.000 0.278 206 Y C 2.901 178.784 175.900 -0.029 0.000 1.175 206 Y CA 2.056 60.004 58.100 -0.252 0.000 1.134 206 Y CB -1.041 37.000 38.460 -0.698 0.000 0.965 206 Y HN 0.368 nan 8.280 nan 0.000 0.498 207 H N -1.107 117.808 119.070 -0.258 0.000 2.357 207 H HA -0.124 4.434 4.556 0.004 0.000 0.301 207 H C 2.443 177.681 175.328 -0.150 0.000 1.082 207 H CA 1.080 56.968 56.048 -0.265 0.000 1.342 207 H CB -0.139 29.541 29.762 -0.136 0.000 1.389 207 H HN 0.315 nan 8.280 nan 0.000 0.511 208 I N 0.906 121.512 120.570 0.060 0.000 2.208 208 I HA -0.303 3.870 4.170 0.005 0.000 0.245 208 I C 2.177 178.315 176.117 0.035 0.000 1.097 208 I CA 1.165 62.501 61.300 0.060 0.000 1.363 208 I CB -0.178 37.887 38.000 0.109 0.000 1.051 208 I HN 0.249 nan 8.210 nan 0.000 0.413 209 L N -0.067 121.168 121.223 0.021 0.000 2.056 209 L HA -0.209 4.134 4.340 0.005 0.000 0.207 209 L C 2.492 179.348 176.870 -0.023 0.000 1.078 209 L CA 1.226 56.079 54.840 0.022 0.000 0.749 209 L CB -0.398 41.691 42.059 0.050 0.000 0.901 209 L HN 0.267 nan 8.230 nan 0.000 0.433 210 L N -1.052 120.110 121.223 -0.101 0.000 2.093 210 L HA -0.264 4.079 4.340 0.005 0.000 0.208 210 L C 2.846 179.698 176.870 -0.031 0.000 1.085 210 L CA 1.050 55.827 54.840 -0.105 0.000 0.755 210 L CB -0.575 41.341 42.059 -0.239 0.000 0.904 210 L HN 0.485 nan 8.230 nan 0.000 0.435 211 C N 1.021 120.305 119.300 -0.027 0.000 2.466 211 C HA -0.078 4.385 4.460 0.005 0.000 0.278 211 C C 2.654 177.612 174.990 -0.054 0.000 1.288 211 C CA 0.431 59.450 59.018 0.000 0.000 1.722 211 C CB -0.661 27.078 27.740 -0.000 0.000 2.017 211 C HN 0.550 nan 8.230 nan 0.000 0.488 212 I N -0.329 120.209 120.570 -0.053 0.000 3.111 212 I HA 0.031 4.204 4.170 0.005 0.000 0.272 212 I C 2.570 178.666 176.117 -0.035 0.000 1.268 212 I CA 1.046 62.309 61.300 -0.061 0.000 1.467 212 I CB -0.872 37.132 38.000 0.006 0.000 1.087 212 I HN 0.325 nan 8.210 nan 0.000 0.467 213 R N 2.341 122.814 120.500 -0.046 0.000 2.092 213 R HA 0.079 4.421 4.340 0.005 0.000 0.231 213 R C 0.859 177.048 176.300 -0.185 0.000 1.119 213 R CA 1.206 57.272 56.100 -0.057 0.000 0.970 213 R CB 0.085 30.369 30.300 -0.027 0.000 0.864 213 R HN 0.472 nan 8.270 nan 0.000 0.440 214 A N 0.469 123.112 122.820 -0.295 0.000 2.802 214 A HA 0.314 4.636 4.320 0.005 0.000 0.344 214 A C -0.837 176.186 177.584 -0.934 0.000 1.215 214 A CA -0.579 51.096 52.037 -0.604 0.000 0.821 214 A CB 0.042 18.834 19.000 -0.346 0.000 1.099 214 A HN 0.614 nan 8.150 nan 0.000 0.479 215 H N 0.485 119.207 119.070 -0.579 0.000 3.366 215 H HA -0.250 4.309 4.556 0.005 0.000 0.233 215 H C 1.352 176.514 175.328 -0.277 0.000 1.102 215 H CA 1.491 57.244 56.048 -0.491 0.000 1.184 215 H CB -1.520 27.849 29.762 -0.656 0.000 1.216 215 H HN 1.958 nan 8.280 nan 0.000 0.317 216 G N -0.049 108.643 108.800 -0.180 0.000 2.249 216 G HA2 -0.276 3.686 3.960 0.005 0.000 0.273 216 G HA3 -0.276 3.686 3.960 0.005 0.000 0.273 216 G C 0.287 175.334 174.900 0.245 0.000 1.036 216 G CA 1.018 46.108 45.100 -0.017 0.000 0.824 216 G HN 0.669 nan 8.290 nan 0.000 0.504 217 W N -0.995 120.428 121.300 0.205 0.000 2.181 217 W HA 0.735 5.397 4.660 0.004 0.000 0.415 217 W C 1.129 177.610 176.519 -0.063 0.000 1.689 217 W CA -0.182 57.190 57.345 0.045 0.000 1.859 217 W CB -0.246 29.201 29.460 -0.021 0.000 1.425 217 W HN 0.478 nan 8.180 nan 0.000 0.713 218 T N -2.644 112.026 114.554 0.194 0.000 3.054 218 T HA 0.194 4.547 4.350 0.005 0.000 0.255 218 T C 1.352 175.967 174.700 -0.143 0.000 1.035 218 T CA -0.169 61.932 62.100 0.001 0.000 0.941 218 T CB -0.176 68.632 68.868 -0.100 0.000 1.026 218 T HN 0.462 nan 8.240 nan 0.000 0.533 219 R N 1.782 122.024 120.500 -0.430 0.000 2.170 219 R HA -0.043 4.300 4.340 0.005 0.000 0.242 219 R C 0.670 176.794 176.300 -0.294 0.000 1.145 219 R CA 1.695 57.404 56.100 -0.652 0.000 0.984 219 R CB -0.409 28.995 30.300 -1.493 0.000 0.869 219 R HN 0.565 nan 8.270 nan 0.000 0.455 220 N N -0.326 118.337 118.700 -0.062 0.000 2.234 220 N HA 0.183 4.925 4.740 0.005 0.000 0.227 220 N C -0.705 174.750 175.510 -0.092 0.000 1.151 220 N CA -0.108 52.929 53.050 -0.022 0.000 0.865 220 N CB 0.718 39.267 38.487 0.103 0.000 1.066 220 N HN -0.030 nan 8.380 nan 0.000 0.515 221 L N 1.037 122.180 121.223 -0.133 0.000 2.325 221 L HA 0.557 4.900 4.340 0.005 0.000 0.278 221 L C -2.217 174.528 176.870 -0.210 0.000 1.023 221 L CA -2.145 52.557 54.840 -0.230 0.000 0.811 221 L CB 1.665 43.597 42.059 -0.213 0.000 1.249 221 L HN -0.178 nan 8.230 nan 0.000 0.431 222 P HA 0.053 nan 4.420 nan 0.000 0.270 222 P C 0.310 177.532 177.300 -0.130 0.000 1.223 222 P CA -0.394 62.615 63.100 -0.152 0.000 0.785 222 P CB 0.689 32.312 31.700 -0.129 0.000 0.923 223 K N 1.125 121.475 120.400 -0.082 0.000 2.015 223 K HA -0.203 4.120 4.320 0.005 0.000 0.220 223 K C 0.707 177.276 176.600 -0.052 0.000 1.055 223 K CA 1.851 58.099 56.287 -0.065 0.000 0.951 223 K CB -0.379 32.094 32.500 -0.044 0.000 0.725 223 K HN 0.273 nan 8.250 nan 0.000 0.449 224 K N 1.762 122.144 120.400 -0.029 0.000 2.262 224 K HA 0.062 4.384 4.320 0.005 0.000 0.282 224 K C -1.065 175.535 176.600 0.000 0.000 1.066 224 K CA -0.273 56.012 56.287 -0.004 0.000 0.901 224 K CB 0.537 33.046 32.500 0.016 0.000 1.089 224 K HN 0.310 nan 8.250 nan 0.000 0.476 225 N N 1.493 120.194 118.700 0.002 0.000 2.416 225 N HA 0.314 5.057 4.740 0.005 0.000 0.276 225 N C -0.433 175.175 175.510 0.163 0.000 1.261 225 N CA -0.912 52.147 53.050 0.016 0.000 0.790 225 N CB 1.312 39.662 38.487 -0.229 0.000 1.554 225 N HN 0.181 nan 8.380 nan 0.000 0.481 226 K N 0.377 121.040 120.400 0.439 0.000 2.525 226 K HA 0.093 4.415 4.320 0.005 0.000 0.192 226 K C 0.613 177.300 176.600 0.145 0.000 1.029 226 K CA 0.346 56.765 56.287 0.220 0.000 1.029 226 K CB -0.141 32.408 32.500 0.081 0.000 0.814 226 K HN 0.466 nan 8.250 nan 0.000 0.503 227 V N 0.636 120.633 119.914 0.138 0.000 2.521 227 V HA -0.105 4.018 4.120 0.005 0.000 0.239 227 V C 2.295 178.417 176.094 0.046 0.000 1.053 227 V CA 1.984 64.331 62.300 0.078 0.000 1.073 227 V CB -0.051 31.808 31.823 0.060 0.000 0.746 227 V HN 0.401 nan 8.190 nan 0.000 0.476 228 T N -3.402 111.167 114.554 0.025 0.000 3.015 228 T HA 0.436 4.788 4.350 0.005 0.000 0.250 228 T C 1.524 176.231 174.700 0.012 0.000 1.057 228 T CA 1.408 63.514 62.100 0.009 0.000 1.066 228 T CB 1.017 69.876 68.868 -0.014 0.000 0.959 228 T HN 0.900 nan 8.240 nan 0.000 0.488 229 G N 1.329 110.141 108.800 0.020 0.000 5.005 229 G HA2 -0.218 3.745 3.960 0.005 0.000 0.251 229 G HA3 -0.218 3.745 3.960 0.005 0.000 0.251 229 G C -0.120 174.783 174.900 0.005 0.000 1.536 229 G CA -0.117 44.997 45.100 0.022 0.000 1.060 229 G HN 1.245 nan 8.290 nan 0.000 0.683 230 V N 2.080 121.990 119.914 -0.005 0.000 2.462 230 V HA 0.489 4.612 4.120 0.005 0.000 0.288 230 V C 0.180 176.257 176.094 -0.027 0.000 1.020 230 V CA -1.227 61.063 62.300 -0.016 0.000 0.857 230 V CB 1.431 33.249 31.823 -0.009 0.000 1.013 230 V HN 0.588 nan 8.190 nan 0.000 0.431 231 K N 2.042 122.415 120.400 -0.044 0.000 2.440 231 K HA 0.277 4.600 4.320 0.005 0.000 0.270 231 K C 0.889 177.462 176.600 -0.045 0.000 0.980 231 K CA 0.101 56.354 56.287 -0.056 0.000 0.953 231 K CB 0.811 33.263 32.500 -0.081 0.000 0.925 231 K HN 0.817 nan 8.250 nan 0.000 0.497 232 S N 0.332 116.005 115.700 -0.045 0.000 2.652 232 S HA 0.055 4.528 4.470 0.005 0.000 0.267 232 S C 0.456 175.035 174.600 -0.035 0.000 1.201 232 S CA -0.298 57.884 58.200 -0.031 0.000 0.996 232 S CB 0.859 64.046 63.200 -0.020 0.000 1.054 232 S HN 0.546 nan 8.310 nan 0.000 0.561 233 D N -0.331 120.057 120.400 -0.021 0.000 2.324 233 D HA 0.100 4.742 4.640 0.005 0.000 0.212 233 D C -0.354 175.942 176.300 -0.006 0.000 0.984 233 D CA 0.440 54.429 54.000 -0.019 0.000 0.885 233 D CB -0.201 40.590 40.800 -0.015 0.000 0.996 233 D HN 0.609 nan 8.370 nan 0.000 0.505 234 D N 1.442 121.848 120.400 0.011 0.000 2.357 234 D HA -0.023 4.620 4.640 0.005 0.000 0.265 234 D C 1.126 177.463 176.300 0.062 0.000 1.334 234 D CA 0.221 54.250 54.000 0.048 0.000 0.984 234 D CB 0.991 41.828 40.800 0.063 0.000 1.077 234 D HN -0.103 nan 8.370 nan 0.000 0.514 235 Q N 2.754 122.591 119.800 0.062 0.000 2.170 235 Q HA -0.134 4.209 4.340 0.005 0.000 0.203 235 Q C 1.374 177.443 176.000 0.115 0.000 0.976 235 Q CA 1.024 56.843 55.803 0.025 0.000 0.858 235 Q CB -0.123 28.628 28.738 0.022 0.000 0.907 235 Q HN 0.613 nan 8.270 nan 0.000 0.433 236 F N 0.280 120.259 119.950 0.047 0.000 2.202 236 F HA -0.189 4.341 4.527 0.005 0.000 0.301 236 F C 2.003 177.896 175.800 0.154 0.000 1.082 236 F CA 1.697 59.764 58.000 0.112 0.000 1.313 236 F CB 0.228 39.254 39.000 0.043 0.000 1.024 236 F HN 0.144 nan 8.300 nan 0.000 0.495 237 E N -0.585 119.738 120.200 0.204 0.000 2.110 237 E HA -0.051 4.302 4.350 0.005 0.000 0.193 237 E C 2.028 178.649 176.600 0.034 0.000 0.950 237 E CA 0.588 57.059 56.400 0.118 0.000 0.840 237 E CB -0.198 29.558 29.700 0.094 0.000 0.809 237 E HN 0.108 nan 8.360 nan 0.000 0.465 238 E N 0.550 120.735 120.200 -0.026 0.000 2.048 238 E HA -0.192 4.160 4.350 0.005 0.000 0.202 238 E C 1.838 178.282 176.600 -0.259 0.000 1.021 238 E CA 2.057 58.385 56.400 -0.122 0.000 0.825 238 E CB -0.517 29.112 29.700 -0.118 0.000 0.756 238 E HN 0.176 nan 8.360 nan 0.000 0.454 239 S N -0.725 114.764 115.700 -0.351 0.000 2.461 239 S HA -0.184 4.288 4.470 0.005 0.000 0.246 239 S C 0.556 174.475 174.600 -1.134 0.000 1.007 239 S CA 1.228 58.965 58.200 -0.772 0.000 0.976 239 S CB -0.416 62.261 63.200 -0.870 0.000 0.763 239 S HN 0.295 nan 8.310 nan 0.000 0.508 240 F N 0.646 120.385 119.950 -0.353 0.000 2.790 240 F HA 0.473 5.003 4.527 0.005 0.000 0.371 240 F C 0.181 175.588 175.800 -0.653 0.000 1.293 240 F CA -0.927 56.794 58.000 -0.466 0.000 1.205 240 F CB 0.255 39.101 39.000 -0.257 0.000 1.047 240 F HN -0.165 nan 8.300 nan 0.000 0.510 241 K N 0.717 120.818 120.400 -0.500 0.000 2.118 241 K HA 0.657 4.980 4.320 0.005 0.000 0.267 241 K C -1.334 174.854 176.600 -0.687 0.000 0.991 241 K CA -0.357 55.695 56.287 -0.392 0.000 0.916 241 K CB 0.925 33.308 32.500 -0.195 0.000 1.041 241 K HN -0.015 nan 8.250 nan 0.000 0.455 242 F N 2.830 122.827 119.950 0.079 0.000 2.539 242 F HA 0.179 4.709 4.527 0.004 0.000 0.328 242 F C 0.623 176.430 175.800 0.012 0.000 1.148 242 F CA -0.928 57.106 58.000 0.057 0.000 0.940 242 F CB 1.564 40.593 39.000 0.049 0.000 1.194 242 F HN 0.300 nan 8.300 nan 0.000 0.438 243 V N -0.050 119.945 119.914 0.135 0.000 3.572 243 V HA 0.470 4.592 4.120 0.005 0.000 0.260 243 V C -0.410 175.664 176.094 -0.033 0.000 1.324 243 V CA 0.272 62.599 62.300 0.045 0.000 1.068 243 V CB 0.660 32.496 31.823 0.022 0.000 0.837 243 V HN 0.404 nan 8.190 nan 0.000 0.450 244 L N 1.588 122.757 121.223 -0.090 0.000 2.455 244 L HA 0.709 5.052 4.340 0.005 0.000 0.264 244 L C -2.938 173.739 176.870 -0.323 0.000 0.968 244 L CA -2.096 52.554 54.840 -0.316 0.000 0.827 244 L CB 1.789 43.555 42.059 -0.488 0.000 1.317 244 L HN 0.014 nan 8.230 nan 0.000 0.407 245 P HA 0.341 nan 4.420 nan 0.000 0.271 245 P C 0.008 177.059 177.300 -0.415 0.000 1.380 245 P CA 0.073 62.991 63.100 -0.303 0.000 0.992 245 P CB 0.600 32.199 31.700 -0.169 0.000 1.230 246 G N 1.838 110.380 108.800 -0.429 0.000 3.211 246 G HA2 0.699 4.662 3.960 0.005 0.000 0.167 246 G HA3 0.699 4.662 3.960 0.005 0.000 0.167 246 G C -1.484 172.989 174.900 -0.713 0.000 1.212 246 G CA -0.497 44.296 45.100 -0.511 0.000 0.928 246 G HN 0.317 nan 8.290 nan 0.000 0.607 247 Y N -1.743 118.455 120.300 -0.169 0.000 2.689 247 Y HA 0.506 5.059 4.550 0.005 0.000 0.333 247 Y C -0.515 175.163 175.900 -0.371 0.000 1.190 247 Y CA -1.163 56.816 58.100 -0.203 0.000 1.063 247 Y CB 1.826 40.213 38.460 -0.121 0.000 1.294 247 Y HN 0.425 nan 8.280 nan 0.000 0.466 248 N N 1.085 119.666 118.700 -0.198 0.000 2.621 248 N HA 0.356 5.099 4.740 0.005 0.000 0.237 248 N C -1.009 174.408 175.510 -0.155 0.000 0.997 248 N CA -0.465 52.347 53.050 -0.396 0.000 0.918 248 N CB 0.933 39.115 38.487 -0.508 0.000 1.122 248 N HN 0.576 nan 8.380 nan 0.000 0.510 249 V N 1.059 120.902 119.914 -0.118 0.000 2.838 249 V HA 0.506 4.628 4.120 0.005 0.000 0.363 249 V C 0.610 176.679 176.094 -0.041 0.000 1.324 249 V CA -0.855 61.403 62.300 -0.070 0.000 1.220 249 V CB -0.784 30.988 31.823 -0.085 0.000 1.328 249 V HN 0.340 nan 8.190 nan 0.000 0.595 250 R N 2.488 122.961 120.500 -0.046 0.000 2.623 250 R HA 0.371 4.713 4.340 0.005 0.000 0.271 250 R C -2.317 174.004 176.300 0.035 0.000 1.043 250 R CA -0.754 55.348 56.100 0.004 0.000 1.083 250 R CB 0.678 30.991 30.300 0.022 0.000 0.974 250 R HN 0.409 nan 8.270 nan 0.000 0.436 251 P HA 0.155 nan 4.420 nan 0.000 0.283 251 P C -0.754 176.596 177.300 0.083 0.000 1.271 251 P CA -0.517 62.625 63.100 0.070 0.000 0.841 251 P CB 0.706 32.456 31.700 0.083 0.000 1.122 252 L N 1.589 122.859 121.223 0.079 0.000 2.380 252 L HA 0.102 4.445 4.340 0.005 0.000 0.273 252 L C 1.877 178.802 176.870 0.091 0.000 1.138 252 L CA 0.032 54.926 54.840 0.090 0.000 0.832 252 L CB 0.483 42.587 42.059 0.076 0.000 1.124 252 L HN 0.509 nan 8.230 nan 0.000 0.454 253 E N 2.534 122.807 120.200 0.121 0.000 2.209 253 E HA -0.234 4.119 4.350 0.005 0.000 0.196 253 E C 1.852 178.485 176.600 0.055 0.000 0.993 253 E CA 1.567 58.044 56.400 0.129 0.000 0.819 253 E CB 0.134 29.933 29.700 0.164 0.000 0.745 253 E HN 0.604 nan 8.360 nan 0.000 0.477 254 M N -0.693 118.924 119.600 0.028 0.000 2.074 254 M HA -0.171 4.312 4.480 0.005 0.000 0.259 254 M C 2.238 178.473 176.300 -0.108 0.000 1.079 254 M CA 1.811 57.073 55.300 -0.063 0.000 1.119 254 M CB -0.192 32.398 32.600 -0.016 0.000 1.297 254 M HN 0.038 nan 8.290 nan 0.000 0.416 255 S N 0.293 115.963 115.700 -0.049 0.000 2.409 255 S HA -0.235 4.238 4.470 0.005 0.000 0.237 255 S C 1.793 176.275 174.600 -0.197 0.000 1.060 255 S CA 1.556 59.715 58.200 -0.068 0.000 1.052 255 S CB -1.234 61.962 63.200 -0.006 0.000 0.871 255 S HN 0.777 nan 8.310 nan 0.000 0.465 256 G N 0.729 109.442 108.800 -0.146 0.000 2.422 256 G HA2 0.030 3.993 3.960 0.005 0.000 0.218 256 G HA3 0.030 3.993 3.960 0.005 0.000 0.218 256 G C 1.482 176.301 174.900 -0.136 0.000 1.146 256 G CA 0.940 45.946 45.100 -0.157 0.000 0.769 256 G HN 0.623 nan 8.290 nan 0.000 0.547 257 A N 0.992 123.700 122.820 -0.187 0.000 1.840 257 A HA 0.114 4.437 4.320 0.005 0.000 0.214 257 A C 2.349 179.779 177.584 -0.257 0.000 1.198 257 A CA 1.237 53.099 52.037 -0.291 0.000 0.608 257 A CB -0.458 18.173 19.000 -0.615 0.000 0.839 257 A HN 0.298 nan 8.150 nan 0.000 0.443 258 I N 0.378 120.746 120.570 -0.337 0.000 2.143 258 I HA -0.319 3.854 4.170 0.005 0.000 0.245 258 I C 2.655 178.599 176.117 -0.288 0.000 1.068 258 I CA 1.377 62.427 61.300 -0.417 0.000 1.326 258 I CB -0.966 36.777 38.000 -0.429 0.000 1.028 258 I HN 0.412 nan 8.210 nan 0.000 0.412 259 G N 1.564 110.168 108.800 -0.326 0.000 2.812 259 G HA2 -0.325 3.637 3.960 0.005 0.000 0.218 259 G HA3 -0.325 3.637 3.960 0.005 0.000 0.218 259 G C 1.554 176.422 174.900 -0.054 0.000 1.287 259 G CA 1.541 46.391 45.100 -0.417 0.000 0.796 259 G HN 0.438 nan 8.290 nan 0.000 0.649 260 I N 0.872 121.489 120.570 0.078 0.000 2.231 260 I HA -0.292 3.881 4.170 0.005 0.000 0.251 260 I C 2.787 178.944 176.117 0.067 0.000 1.076 260 I CA 1.785 63.210 61.300 0.208 0.000 1.347 260 I CB -0.440 37.676 38.000 0.192 0.000 1.038 260 I HN 0.254 nan 8.210 nan 0.000 0.429 261 E N 0.676 120.858 120.200 -0.030 0.000 2.031 261 E HA -0.206 4.146 4.350 0.005 0.000 0.193 261 E C 2.199 178.755 176.600 -0.074 0.000 0.994 261 E CA 1.134 57.487 56.400 -0.077 0.000 0.800 261 E CB -0.471 29.134 29.700 -0.159 0.000 0.752 261 E HN 0.577 nan 8.360 nan 0.000 0.447 262 Q N 0.552 120.325 119.800 -0.046 0.000 2.152 262 Q HA -0.111 4.232 4.340 0.005 0.000 0.206 262 Q C 2.513 178.485 176.000 -0.046 0.000 0.985 262 Q CA 0.743 56.541 55.803 -0.008 0.000 0.863 262 Q CB -0.498 28.329 28.738 0.148 0.000 0.904 262 Q HN 0.344 nan 8.270 nan 0.000 0.422 263 L N 0.538 121.783 121.223 0.036 0.000 2.263 263 L HA -0.225 4.118 4.340 0.005 0.000 0.216 263 L C 2.211 179.015 176.870 -0.110 0.000 1.111 263 L CA 1.266 56.099 54.840 -0.012 0.000 0.773 263 L CB -0.188 41.902 42.059 0.051 0.000 0.906 263 L HN 0.234 nan 8.230 nan 0.000 0.439 264 K N -0.089 120.243 120.400 -0.114 0.000 2.167 264 K HA -0.097 4.225 4.320 0.005 0.000 0.203 264 K C 1.875 178.340 176.600 -0.225 0.000 1.052 264 K CA 0.889 57.091 56.287 -0.141 0.000 0.956 264 K CB 0.134 32.573 32.500 -0.102 0.000 0.735 264 K HN 0.328 nan 8.250 nan 0.000 0.451 265 K N 0.430 120.606 120.400 -0.374 0.000 2.400 265 K HA 0.026 4.349 4.320 0.005 0.000 0.194 265 K C 1.642 177.748 176.600 -0.823 0.000 1.033 265 K CA 0.052 55.921 56.287 -0.697 0.000 1.021 265 K CB 0.037 31.812 32.500 -1.208 0.000 0.808 265 K HN -0.070 nan 8.250 nan 0.000 0.505 266 L N 2.878 123.828 121.223 -0.455 0.000 1.976 266 L HA -0.201 4.142 4.340 0.005 0.000 0.223 266 L C -1.020 175.835 176.870 -0.024 0.000 1.081 266 L CA 2.090 56.859 54.840 -0.118 0.000 0.784 266 L CB -1.372 40.651 42.059 -0.059 0.000 0.896 266 L HN 0.020 nan 8.230 nan 0.000 0.438 267 P HA -0.275 nan 4.420 nan 0.000 0.218 267 P C 1.628 178.956 177.300 0.046 0.000 1.165 267 P CA 2.553 65.640 63.100 -0.021 0.000 0.922 267 P CB -0.251 31.409 31.700 -0.066 0.000 0.794 268 R N -1.646 118.861 120.500 0.011 0.000 2.115 268 R HA -0.094 4.249 4.340 0.005 0.000 0.226 268 R C 2.052 178.519 176.300 0.279 0.000 1.100 268 R CA 1.252 57.412 56.100 0.100 0.000 0.980 268 R CB -0.888 29.445 30.300 0.055 0.000 0.875 268 R HN 0.015 nan 8.270 nan 0.000 0.445 269 F N 1.061 121.056 119.950 0.076 0.000 2.202 269 F HA -0.121 4.407 4.527 0.002 0.000 0.301 269 F C 1.919 177.798 175.800 0.132 0.000 1.082 269 F CA 0.728 58.788 58.000 0.101 0.000 1.313 269 F CB -0.447 38.630 39.000 0.128 0.000 1.024 269 F HN 0.034 nan 8.300 nan 0.000 0.495 270 I N -0.357 120.417 120.570 0.339 0.000 2.260 270 I HA -0.215 3.957 4.170 0.005 0.000 0.237 270 I C 2.490 178.740 176.117 0.221 0.000 1.075 270 I CA 1.312 62.776 61.300 0.273 0.000 1.376 270 I CB -0.915 37.217 38.000 0.220 0.000 1.107 270 I HN -0.035 nan 8.210 nan 0.000 0.420 271 S N 0.057 115.863 115.700 0.177 0.000 2.440 271 S HA -0.159 4.314 4.470 0.005 0.000 0.240 271 S C 1.942 176.634 174.600 0.152 0.000 1.014 271 S CA 1.213 59.505 58.200 0.154 0.000 0.980 271 S CB -0.972 62.300 63.200 0.119 0.000 0.775 271 S HN 0.268 nan 8.310 nan 0.000 0.499 272 V N 1.456 121.461 119.914 0.153 0.000 2.535 272 V HA 0.058 4.181 4.120 0.005 0.000 0.246 272 V C 2.848 179.003 176.094 0.100 0.000 1.045 272 V CA 1.214 63.581 62.300 0.111 0.000 1.058 272 V CB -0.433 31.448 31.823 0.097 0.000 0.689 272 V HN 0.432 nan 8.190 nan 0.000 0.461 273 R N -0.401 120.181 120.500 0.136 0.000 2.115 273 R HA -0.096 4.247 4.340 0.005 0.000 0.226 273 R C 2.372 178.773 176.300 0.167 0.000 1.100 273 R CA 1.232 57.408 56.100 0.127 0.000 0.980 273 R CB -0.166 30.247 30.300 0.189 0.000 0.875 273 R HN 0.323 nan 8.270 nan 0.000 0.445 274 R N 0.786 121.411 120.500 0.207 0.000 2.189 274 R HA -0.045 4.298 4.340 0.005 0.000 0.218 274 R C 1.761 178.148 176.300 0.146 0.000 1.074 274 R CA 1.239 57.467 56.100 0.213 0.000 0.991 274 R CB 0.162 30.608 30.300 0.244 0.000 0.883 274 R HN -0.026 nan 8.270 nan 0.000 0.457 275 K N -0.538 119.963 120.400 0.169 0.000 2.211 275 K HA 0.067 4.389 4.320 0.005 0.000 0.201 275 K C 1.168 177.971 176.600 0.338 0.000 1.052 275 K CA 0.642 57.067 56.287 0.230 0.000 0.973 275 K CB 0.249 32.902 32.500 0.254 0.000 0.766 275 K HN 0.225 nan 8.250 nan 0.000 0.466 276 N N 1.070 119.938 118.700 0.279 0.000 2.270 276 N HA -0.112 4.630 4.740 0.005 0.000 0.181 276 N C 1.656 177.362 175.510 0.327 0.000 1.016 276 N CA 1.036 54.305 53.050 0.365 0.000 0.870 276 N CB -0.067 38.539 38.487 0.198 0.000 0.979 276 N HN 0.123 nan 8.380 nan 0.000 0.431 277 A N 1.988 124.889 122.820 0.135 0.000 1.855 277 A HA -0.185 4.138 4.320 0.005 0.000 0.215 277 A C 2.191 179.691 177.584 -0.140 0.000 1.191 277 A CA 1.715 53.651 52.037 -0.167 0.000 0.613 277 A CB -0.669 17.797 19.000 -0.890 0.000 0.829 277 A HN 0.526 nan 8.150 nan 0.000 0.442 278 E N -1.682 118.478 120.200 -0.065 0.000 2.153 278 E HA -0.272 4.081 4.350 0.005 0.000 0.194 278 E C 1.836 178.442 176.600 0.010 0.000 0.988 278 E CA 1.601 57.994 56.400 -0.012 0.000 0.811 278 E CB -0.571 29.159 29.700 0.049 0.000 0.746 278 E HN 0.695 nan 8.360 nan 0.000 0.466 279 Y N 0.307 120.591 120.300 -0.026 0.000 2.200 279 Y HA -0.165 4.390 4.550 0.009 0.000 0.290 279 Y C 1.930 177.792 175.900 -0.063 0.000 1.137 279 Y CA 1.751 59.803 58.100 -0.079 0.000 1.163 279 Y CB -0.348 38.060 38.460 -0.086 0.000 0.988 279 Y HN 0.209 nan 8.280 nan 0.000 0.518 280 F N 0.190 120.126 119.950 -0.025 0.000 2.134 280 F HA -0.194 4.335 4.527 0.003 0.000 0.299 280 F C 1.602 177.295 175.800 -0.178 0.000 1.097 280 F CA 1.623 59.520 58.000 -0.172 0.000 1.264 280 F CB -0.678 37.964 39.000 -0.596 0.000 1.001 280 F HN 0.058 nan 8.300 nan 0.000 0.479 281 L N 0.725 121.715 121.223 -0.389 0.000 1.976 281 L HA -0.224 4.119 4.340 0.005 0.000 0.209 281 L C 2.367 179.039 176.870 -0.329 0.000 1.071 281 L CA 2.208 56.817 54.840 -0.384 0.000 0.746 281 L CB -1.201 40.780 42.059 -0.131 0.000 0.890 281 L HN 0.234 nan 8.230 nan 0.000 0.432 282 D N -0.274 119.958 120.400 -0.279 0.000 2.116 282 D HA -0.244 4.399 4.640 0.005 0.000 0.193 282 D C 2.127 178.223 176.300 -0.339 0.000 0.998 282 D CA 1.428 55.268 54.000 -0.268 0.000 0.836 282 D CB 0.038 40.665 40.800 -0.287 0.000 0.951 282 D HN 0.007 nan 8.370 nan 0.000 0.449 283 K N -0.831 119.287 120.400 -0.471 0.000 2.103 283 K HA -0.131 4.192 4.320 0.005 0.000 0.207 283 K C 1.263 177.548 176.600 -0.525 0.000 1.048 283 K CA 0.829 56.812 56.287 -0.505 0.000 0.930 283 K CB -0.357 31.830 32.500 -0.522 0.000 0.716 283 K HN 0.312 nan 8.250 nan 0.000 0.444 284 F N 0.851 120.520 119.950 -0.468 0.000 2.639 284 F HA 0.096 4.625 4.527 0.004 0.000 0.300 284 F C 1.756 177.422 175.800 -0.222 0.000 1.109 284 F CA -0.241 57.543 58.000 -0.360 0.000 1.335 284 F CB 0.240 38.849 39.000 -0.650 0.000 1.014 284 F HN -0.046 nan 8.300 nan 0.000 0.537 285 K N 0.584 120.939 120.400 -0.076 0.000 2.097 285 K HA -0.166 4.157 4.320 0.005 0.000 0.206 285 K C 0.466 177.077 176.600 0.019 0.000 1.049 285 K CA 2.456 58.721 56.287 -0.036 0.000 0.933 285 K CB -0.138 32.314 32.500 -0.079 0.000 0.717 285 K HN 0.181 nan 8.250 nan 0.000 0.442 286 D N -0.678 119.728 120.400 0.010 0.000 2.398 286 D HA 0.008 4.651 4.640 0.005 0.000 0.210 286 D C -0.357 175.976 176.300 0.055 0.000 1.094 286 D CA -0.233 53.780 54.000 0.021 0.000 0.839 286 D CB -0.030 40.757 40.800 -0.022 0.000 0.963 286 D HN 0.241 nan 8.370 nan 0.000 0.506 287 H N 2.688 121.768 119.070 0.016 0.000 3.201 287 H HA -0.075 4.483 4.556 0.004 0.000 0.301 287 H C -1.193 174.166 175.328 0.052 0.000 0.948 287 H CA -0.125 55.947 56.048 0.040 0.000 1.369 287 H CB 1.147 31.009 29.762 0.167 0.000 1.293 287 H HN 0.038 nan 8.280 nan 0.000 0.575 288 P HA -0.151 nan 4.420 nan 0.000 0.220 288 P C 0.182 177.664 177.300 0.304 0.000 1.148 288 P CA 1.659 64.788 63.100 0.048 0.000 0.803 288 P CB -0.028 31.719 31.700 0.078 0.000 0.782 289 Y N -3.714 116.744 120.300 0.264 0.000 2.729 289 Y HA 0.495 5.048 4.550 0.005 0.000 0.266 289 Y C 0.111 176.216 175.900 0.343 0.000 1.064 289 Y CA -1.256 57.011 58.100 0.280 0.000 1.251 289 Y CB -0.552 38.022 38.460 0.191 0.000 1.379 289 Y HN -0.293 nan 8.280 nan 0.000 0.569 290 L N 2.507 123.825 121.223 0.158 0.000 2.307 290 L HA 0.496 4.839 4.340 0.005 0.000 0.284 290 L C -0.776 176.130 176.870 0.060 0.000 1.023 290 L CA -0.574 54.166 54.840 -0.166 0.000 0.810 290 L CB 1.405 42.881 42.059 -0.971 0.000 1.231 290 L HN 0.050 nan 8.230 nan 0.000 0.423 291 D N 2.197 122.674 120.400 0.129 0.000 2.217 291 D HA 0.474 5.116 4.640 0.005 0.000 0.243 291 D C -0.388 175.977 176.300 0.109 0.000 1.054 291 D CA -0.087 53.989 54.000 0.127 0.000 0.838 291 D CB 2.542 43.423 40.800 0.135 0.000 1.162 291 D HN 0.207 nan 8.370 nan 0.000 0.472 292 V N 0.261 120.221 119.914 0.076 0.000 3.193 292 V HA 0.483 4.606 4.120 0.005 0.000 0.320 292 V C 0.120 176.296 176.094 0.136 0.000 1.112 292 V CA -1.033 61.308 62.300 0.069 0.000 1.026 292 V CB 1.429 33.305 31.823 0.089 0.000 1.128 292 V HN 0.423 nan 8.190 nan 0.000 0.452 293 Q N 0.751 120.676 119.800 0.208 0.000 2.304 293 Q HA 0.214 4.556 4.340 0.005 0.000 0.260 293 Q C -0.194 175.925 176.000 0.198 0.000 0.965 293 Q CA -0.064 55.844 55.803 0.175 0.000 0.898 293 Q CB 0.812 29.629 28.738 0.131 0.000 1.196 293 Q HN 0.824 nan 8.270 nan 0.000 0.402 294 Q N 3.487 123.348 119.800 0.101 0.000 2.307 294 Q HA 0.052 4.395 4.340 0.005 0.000 0.259 294 Q C -0.818 175.213 176.000 0.052 0.000 0.998 294 Q CA -0.087 55.775 55.803 0.099 0.000 0.923 294 Q CB 0.812 29.585 28.738 0.058 0.000 1.196 294 Q HN 0.617 nan 8.270 nan 0.000 0.416 295 E N 2.408 122.680 120.200 0.120 0.000 2.392 295 E HA 0.087 4.440 4.350 0.005 0.000 0.264 295 E C -1.072 175.559 176.600 0.053 0.000 1.024 295 E CA 0.182 56.616 56.400 0.056 0.000 0.903 295 E CB 0.764 30.608 29.700 0.239 0.000 0.963 295 E HN 0.481 nan 8.360 nan 0.000 0.432 296 T N 3.158 117.717 114.554 0.009 0.000 2.841 296 T HA 0.526 4.878 4.350 0.005 0.000 0.285 296 T C 0.369 175.164 174.700 0.158 0.000 0.991 296 T CA -0.279 61.861 62.100 0.067 0.000 0.966 296 T CB 1.480 70.319 68.868 -0.048 0.000 0.962 296 T HN 0.859 nan 8.240 nan 0.000 0.438 297 G N 3.447 112.410 108.800 0.272 0.000 2.596 297 G HA2 -0.246 3.717 3.960 0.005 0.000 0.304 297 G HA3 -0.246 3.717 3.960 0.005 0.000 0.304 297 G C -0.479 174.530 174.900 0.182 0.000 1.189 297 G CA 0.144 45.408 45.100 0.273 0.000 0.986 297 G HN 0.777 nan 8.290 nan 0.000 0.548 298 E N 0.439 120.743 120.200 0.174 0.000 2.580 298 E HA 0.483 4.835 4.350 0.005 0.000 0.248 298 E C -0.205 176.471 176.600 0.126 0.000 1.018 298 E CA -0.005 56.500 56.400 0.174 0.000 0.775 298 E CB 1.451 31.256 29.700 0.176 0.000 1.378 298 E HN 0.546 nan 8.360 nan 0.000 0.401 299 S N 0.999 116.708 115.700 0.016 0.000 2.569 299 S HA -0.013 4.460 4.470 0.005 0.000 0.274 299 S C 1.202 175.802 174.600 -0.001 0.000 1.353 299 S CA 0.302 58.365 58.200 -0.229 0.000 1.023 299 S CB 0.598 63.210 63.200 -0.981 0.000 0.876 299 S HN 0.538 nan 8.310 nan 0.000 0.540 300 S N 2.382 118.090 115.700 0.012 0.000 2.577 300 S HA 0.111 4.583 4.470 0.005 0.000 0.219 300 S C -0.149 174.721 174.600 0.450 0.000 0.962 300 S CA -0.381 57.955 58.200 0.227 0.000 0.921 300 S CB -0.857 62.358 63.200 0.025 0.000 0.789 300 S HN 0.861 nan 8.310 nan 0.000 0.497 301 W N 1.273 122.703 121.300 0.217 0.000 6.550 301 W HA -0.277 4.387 4.660 0.006 0.000 0.429 301 W C 0.666 177.233 176.519 0.081 0.000 1.764 301 W CA -0.103 57.318 57.345 0.126 0.000 1.058 301 W CB -2.295 27.212 29.460 0.077 0.000 2.943 301 W HN 0.437 nan 8.180 nan 0.000 1.385 302 F N 1.130 121.162 119.950 0.137 0.000 2.065 302 F HA 0.002 4.532 4.527 0.006 0.000 0.298 302 F C 1.760 177.510 175.800 -0.083 0.000 1.112 302 F CA 2.614 60.610 58.000 -0.007 0.000 1.212 302 F CB -0.343 38.690 39.000 0.054 0.000 0.975 302 F HN 0.089 nan 8.300 nan 0.000 0.476 303 G N -2.503 106.329 108.800 0.055 0.000 2.731 303 G HA2 0.450 4.413 3.960 0.005 0.000 0.309 303 G HA3 0.450 4.413 3.960 0.005 0.000 0.309 303 G C -1.919 172.670 174.900 -0.518 0.000 1.273 303 G CA -0.737 44.059 45.100 -0.506 0.000 0.798 303 G HN -0.064 nan 8.290 nan 0.000 0.509 304 F N 1.415 121.046 119.950 -0.533 0.000 2.467 304 F HA 0.647 5.176 4.527 0.003 0.000 0.336 304 F C 0.733 176.353 175.800 -0.300 0.000 1.123 304 F CA -1.198 56.513 58.000 -0.483 0.000 0.964 304 F CB 2.149 40.512 39.000 -1.062 0.000 1.136 304 F HN 0.472 nan 8.300 nan 0.000 0.447 305 S N 1.762 117.540 115.700 0.130 0.000 2.651 305 S HA 0.866 5.338 4.470 0.005 0.000 0.291 305 S C -1.223 173.247 174.600 -0.216 0.000 1.141 305 S CA -0.606 57.688 58.200 0.157 0.000 1.027 305 S CB 1.740 65.074 63.200 0.223 0.000 1.043 305 S HN 0.325 nan 8.310 nan 0.000 0.530 306 F N 0.012 120.033 119.950 0.119 0.000 2.596 306 F HA 0.580 5.109 4.527 0.003 0.000 0.311 306 F C -0.582 175.252 175.800 0.056 0.000 1.116 306 F CA -0.993 57.017 58.000 0.016 0.000 0.957 306 F CB 1.843 40.792 39.000 -0.085 0.000 1.250 306 F HN 0.482 nan 8.300 nan 0.000 0.444 307 I N 4.421 125.162 120.570 0.286 0.000 2.545 307 I HA 0.396 4.569 4.170 0.005 0.000 0.292 307 I C -0.648 175.626 176.117 0.262 0.000 1.040 307 I CA -0.726 60.730 61.300 0.261 0.000 1.068 307 I CB 2.198 40.358 38.000 0.266 0.000 1.251 307 I HN 0.409 nan 8.210 nan 0.000 0.424 308 I N 5.939 126.672 120.570 0.272 0.000 2.322 308 I HA 0.097 4.270 4.170 0.005 0.000 0.292 308 I C 0.596 176.935 176.117 0.370 0.000 1.060 308 I CA -0.263 61.209 61.300 0.287 0.000 1.309 308 I CB 0.175 38.312 38.000 0.228 0.000 1.415 308 I HN 0.344 nan 8.210 nan 0.000 0.492 309 K N 6.904 127.486 120.400 0.303 0.000 2.524 309 K HA 0.008 4.331 4.320 0.005 0.000 0.279 309 K C -0.057 176.693 176.600 0.249 0.000 0.993 309 K CA -0.095 56.335 56.287 0.238 0.000 1.030 309 K CB 0.203 32.824 32.500 0.202 0.000 0.891 309 K HN 0.455 nan 8.250 nan 0.000 0.488 310 K N 2.955 123.463 120.400 0.179 0.000 2.527 310 K HA -0.121 4.202 4.320 0.005 0.000 0.278 310 K C -0.264 176.417 176.600 0.135 0.000 0.981 310 K CA 0.270 56.661 56.287 0.173 0.000 1.009 310 K CB 0.108 32.634 32.500 0.043 0.000 0.895 310 K HN 0.672 nan 8.250 nan 0.000 0.493 311 D N 0.964 121.442 120.400 0.129 0.000 2.772 311 D HA -0.145 4.498 4.640 0.005 0.000 0.233 311 D C 0.389 176.737 176.300 0.081 0.000 1.143 311 D CA 1.479 55.531 54.000 0.087 0.000 0.700 311 D CB -1.521 39.317 40.800 0.063 0.000 1.076 311 D HN 0.704 nan 8.370 nan 0.000 0.430 312 S N -1.916 113.845 115.700 0.101 0.000 2.540 312 S HA 0.411 4.884 4.470 0.005 0.000 0.218 312 S C 1.829 176.443 174.600 0.024 0.000 0.977 312 S CA 0.995 59.244 58.200 0.081 0.000 0.918 312 S CB 1.169 64.464 63.200 0.159 0.000 0.806 312 S HN 0.852 nan 8.310 nan 0.000 0.496 313 G N 1.713 110.533 108.800 0.034 0.000 4.236 313 G HA2 -0.379 3.584 3.960 0.005 0.000 0.222 313 G HA3 -0.379 3.584 3.960 0.005 0.000 0.222 313 G C 0.287 175.189 174.900 0.003 0.000 1.354 313 G CA 0.083 45.188 45.100 0.009 0.000 0.966 313 G HN 1.241 nan 8.290 nan 0.000 0.624 314 V N 3.643 123.539 119.914 -0.030 0.000 2.971 314 V HA 0.132 4.254 4.120 0.005 0.000 0.289 314 V C 0.916 177.023 176.094 0.021 0.000 1.298 314 V CA 1.362 63.637 62.300 -0.040 0.000 1.374 314 V CB -0.529 31.266 31.823 -0.046 0.000 0.823 314 V HN 1.130 nan 8.190 nan 0.000 0.473 315 I N 3.454 124.030 120.570 0.010 0.000 2.569 315 I HA 0.544 4.717 4.170 0.005 0.000 0.296 315 I C 0.960 177.091 176.117 0.022 0.000 1.028 315 I CA -1.275 60.034 61.300 0.014 0.000 1.082 315 I CB 1.397 39.396 38.000 -0.001 0.000 1.264 315 I HN 0.485 nan 8.210 nan 0.000 0.429 316 R N 2.827 123.338 120.500 0.018 0.000 2.179 316 R HA -0.279 4.064 4.340 0.005 0.000 0.238 316 R C 1.838 178.154 176.300 0.026 0.000 1.119 316 R CA 2.952 59.067 56.100 0.025 0.000 0.915 316 R CB -0.361 29.946 30.300 0.012 0.000 0.870 316 R HN 0.835 nan 8.270 nan 0.000 0.432 317 K N 0.167 120.577 120.400 0.016 0.000 2.030 317 K HA -0.318 4.005 4.320 0.005 0.000 0.222 317 K C 2.170 178.782 176.600 0.020 0.000 1.056 317 K CA 2.392 58.689 56.287 0.017 0.000 0.957 317 K CB -0.289 32.217 32.500 0.010 0.000 0.727 317 K HN 0.043 nan 8.250 nan 0.000 0.452 318 Q N 0.405 120.215 119.800 0.016 0.000 2.142 318 Q HA -0.208 4.135 4.340 0.005 0.000 0.213 318 Q C 1.980 177.994 176.000 0.024 0.000 1.004 318 Q CA 2.239 58.052 55.803 0.015 0.000 0.883 318 Q CB -0.372 28.370 28.738 0.008 0.000 0.939 318 Q HN 0.433 nan 8.270 nan 0.000 0.413 319 L N -1.673 119.570 121.223 0.033 0.000 2.095 319 L HA -0.071 4.271 4.340 0.005 0.000 0.204 319 L C 2.344 179.230 176.870 0.027 0.000 1.080 319 L CA 0.699 55.562 54.840 0.039 0.000 0.759 319 L CB -0.950 41.145 42.059 0.059 0.000 0.914 319 L HN -0.029 nan 8.230 nan 0.000 0.439 320 V N 0.079 120.011 119.914 0.030 0.000 2.233 320 V HA -0.354 3.769 4.120 0.005 0.000 0.247 320 V C 2.632 178.742 176.094 0.027 0.000 1.050 320 V CA 2.122 64.441 62.300 0.032 0.000 1.010 320 V CB -0.506 31.342 31.823 0.041 0.000 0.637 320 V HN 0.539 nan 8.190 nan 0.000 0.444 321 E N 0.582 120.797 120.200 0.026 0.000 2.132 321 E HA -0.331 4.022 4.350 0.005 0.000 0.218 321 E C 1.994 178.609 176.600 0.025 0.000 1.058 321 E CA 2.417 58.831 56.400 0.024 0.000 0.882 321 E CB -0.279 29.434 29.700 0.022 0.000 0.774 321 E HN 0.648 nan 8.360 nan 0.000 0.467 322 N N -0.313 118.402 118.700 0.025 0.000 2.244 322 N HA -0.138 4.605 4.740 0.005 0.000 0.183 322 N C 1.951 177.472 175.510 0.017 0.000 1.016 322 N CA 1.130 54.197 53.050 0.028 0.000 0.866 322 N CB -0.129 38.379 38.487 0.035 0.000 0.980 322 N HN 0.242 nan 8.380 nan 0.000 0.430 323 L N 0.914 122.138 121.223 0.001 0.000 2.156 323 L HA -0.027 4.316 4.340 0.005 0.000 0.208 323 L C 1.953 178.811 176.870 -0.020 0.000 1.095 323 L CA 0.761 55.581 54.840 -0.034 0.000 0.770 323 L CB -0.458 41.581 42.059 -0.034 0.000 0.914 323 L HN 0.141 nan 8.230 nan 0.000 0.439 324 N N -0.456 118.247 118.700 0.006 0.000 2.084 324 N HA -0.166 4.577 4.740 0.005 0.000 0.190 324 N C 1.555 177.081 175.510 0.027 0.000 1.030 324 N CA 1.434 54.495 53.050 0.018 0.000 0.849 324 N CB 0.013 38.515 38.487 0.025 0.000 1.012 324 N HN 0.195 nan 8.380 nan 0.000 0.423 325 S N -0.252 115.468 115.700 0.033 0.000 2.603 325 S HA 0.080 4.553 4.470 0.005 0.000 0.229 325 S C 1.291 175.934 174.600 0.073 0.000 0.972 325 S CA 0.311 58.539 58.200 0.047 0.000 0.935 325 S CB 0.295 63.522 63.200 0.044 0.000 0.769 325 S HN 0.405 nan 8.310 nan 0.000 0.536 326 A N 0.224 123.085 122.820 0.069 0.000 2.324 326 A HA 0.614 4.937 4.320 0.005 0.000 0.220 326 A C 1.504 179.176 177.584 0.147 0.000 1.209 326 A CA 0.444 52.570 52.037 0.149 0.000 0.918 326 A CB -0.043 18.994 19.000 0.061 0.000 0.959 326 A HN 0.795 nan 8.150 nan 0.000 0.507 327 G N -0.185 108.651 108.800 0.061 0.000 2.148 327 G HA2 -0.156 3.807 3.960 0.005 0.000 0.203 327 G HA3 -0.156 3.807 3.960 0.005 0.000 0.203 327 G C -0.004 174.904 174.900 0.014 0.000 0.993 327 G CA 0.023 45.159 45.100 0.060 0.000 0.661 327 G HN 0.630 nan 8.290 nan 0.000 0.518 328 I N 1.112 121.653 120.570 -0.048 0.000 2.287 328 I HA 0.333 4.506 4.170 0.005 0.000 0.290 328 I C 0.687 176.790 176.117 -0.023 0.000 1.069 328 I CA -0.838 60.422 61.300 -0.066 0.000 1.237 328 I CB 0.847 38.751 38.000 -0.159 0.000 1.418 328 I HN 0.009 nan 8.210 nan 0.000 0.481 329 E N 4.750 124.951 120.200 0.002 0.000 2.568 329 E HA -0.033 4.320 4.350 0.005 0.000 0.262 329 E C -0.557 176.054 176.600 0.019 0.000 0.961 329 E CA 0.547 56.958 56.400 0.018 0.000 0.945 329 E CB 1.089 30.807 29.700 0.029 0.000 0.924 329 E HN 0.821 nan 8.360 nan 0.000 0.467 330 C N 3.617 122.944 119.300 0.046 0.000 2.985 330 C HA 0.838 5.301 4.460 0.005 0.000 0.314 330 C C -0.777 174.285 174.990 0.119 0.000 1.215 330 C CA -0.754 58.307 59.018 0.072 0.000 1.414 330 C CB 1.386 29.161 27.740 0.058 0.000 1.842 330 C HN 1.011 nan 8.230 nan 0.000 0.477 331 R N 2.727 123.338 120.500 0.184 0.000 2.846 331 R HA 0.953 5.296 4.340 0.005 0.000 0.263 331 R C -3.177 173.258 176.300 0.226 0.000 1.080 331 R CA -1.340 54.886 56.100 0.210 0.000 0.961 331 R CB 0.606 31.061 30.300 0.259 0.000 1.231 331 R HN 0.452 nan 8.270 nan 0.000 0.465 332 P HA 0.298 nan 4.420 nan 0.000 0.280 332 P C -0.498 176.888 177.300 0.144 0.000 1.272 332 P CA -0.654 62.537 63.100 0.151 0.000 0.819 332 P CB 0.550 32.313 31.700 0.106 0.000 1.122 333 I N 1.276 121.915 120.570 0.115 0.000 2.406 333 I HA -0.023 4.149 4.170 0.005 0.000 0.293 333 I C 0.993 177.111 176.117 0.002 0.000 1.101 333 I CA 0.408 61.732 61.300 0.039 0.000 1.334 333 I CB -0.691 37.355 38.000 0.076 0.000 1.421 333 I HN 0.225 nan 8.210 nan 0.000 0.513 334 V N 3.818 123.692 119.914 -0.067 0.000 0.688 334 V HA -0.450 3.672 4.120 0.005 0.000 0.092 334 V C 1.190 177.366 176.094 0.138 0.000 0.827 334 V CA 2.208 64.535 62.300 0.046 0.000 3.108 334 V CB -1.651 30.197 31.823 0.043 0.000 0.219 334 V HN 0.913 nan 8.190 nan 0.000 0.146 335 T N -1.454 113.173 114.554 0.122 0.000 3.209 335 T HA 0.569 4.922 4.350 0.005 0.000 0.295 335 T C 0.913 175.651 174.700 0.064 0.000 0.977 335 T CA 1.206 63.364 62.100 0.096 0.000 0.922 335 T CB 0.524 69.436 68.868 0.073 0.000 1.152 335 T HN 2.623 nan 8.240 nan 0.000 0.527 336 G N 2.865 111.705 108.800 0.067 0.000 2.564 336 G HA2 -0.314 3.649 3.960 0.005 0.000 0.273 336 G HA3 -0.314 3.649 3.960 0.005 0.000 0.273 336 G C -0.206 174.722 174.900 0.048 0.000 1.242 336 G CA -0.168 44.962 45.100 0.049 0.000 0.951 336 G HN 0.766 nan 8.290 nan 0.000 0.564 337 N N 1.013 119.720 118.700 0.013 0.000 2.429 337 N HA 0.200 4.943 4.740 0.005 0.000 0.271 337 N C 0.962 176.443 175.510 -0.048 0.000 1.272 337 N CA 0.475 53.520 53.050 -0.008 0.000 0.921 337 N CB -0.005 38.456 38.487 -0.043 0.000 1.128 337 N HN 0.546 nan 8.380 nan 0.000 0.481 338 F N 4.092 123.936 119.950 -0.177 0.000 2.259 338 F HA 0.086 4.616 4.527 0.004 0.000 0.298 338 F C 1.578 177.122 175.800 -0.427 0.000 1.088 338 F CA 0.637 58.462 58.000 -0.293 0.000 1.358 338 F CB 0.159 38.962 39.000 -0.329 0.000 1.040 338 F HN 0.531 nan 8.300 nan 0.000 0.505 339 L N 1.258 122.243 121.223 -0.396 0.000 2.642 339 L HA -0.169 4.174 4.340 0.005 0.000 0.236 339 L C 2.247 178.859 176.870 -0.430 0.000 1.169 339 L CA 0.992 55.511 54.840 -0.534 0.000 0.851 339 L CB -0.697 41.106 42.059 -0.426 0.000 0.968 339 L HN 0.193 nan 8.230 nan 0.000 0.453 340 K N -1.280 118.889 120.400 -0.384 0.000 2.444 340 K HA 0.016 4.338 4.320 0.005 0.000 0.193 340 K C 0.081 176.477 176.600 -0.341 0.000 1.024 340 K CA 0.209 56.324 56.287 -0.288 0.000 1.077 340 K CB -0.008 32.373 32.500 -0.198 0.000 0.833 340 K HN 0.237 nan 8.250 nan 0.000 0.517 341 N N 2.710 121.092 118.700 -0.531 0.000 3.124 341 N HA -0.026 4.717 4.740 0.005 0.000 0.284 341 N C 0.294 175.557 175.510 -0.412 0.000 1.209 341 N CA 0.155 52.904 53.050 -0.501 0.000 1.149 341 N CB 1.065 39.116 38.487 -0.726 0.000 1.434 341 N HN 0.153 nan 8.380 nan 0.000 0.529 342 T N 0.730 115.113 114.554 -0.285 0.000 2.714 342 T HA -0.184 4.169 4.350 0.005 0.000 0.268 342 T C 1.107 175.697 174.700 -0.182 0.000 1.036 342 T CA 1.490 63.463 62.100 -0.211 0.000 1.148 342 T CB 0.126 68.908 68.868 -0.145 0.000 0.856 342 T HN 0.359 nan 8.240 nan 0.000 0.462 343 D N -0.088 120.215 120.400 -0.161 0.000 2.149 343 D HA -0.017 4.626 4.640 0.005 0.000 0.201 343 D C 2.081 178.335 176.300 -0.077 0.000 0.972 343 D CA 0.655 54.586 54.000 -0.114 0.000 0.835 343 D CB -0.389 40.367 40.800 -0.073 0.000 0.966 343 D HN 0.296 nan 8.370 nan 0.000 0.476 344 V N 0.796 120.680 119.914 -0.050 0.000 2.788 344 V HA -0.062 4.061 4.120 0.005 0.000 0.251 344 V C 2.347 178.529 176.094 0.146 0.000 1.068 344 V CA 0.584 62.968 62.300 0.140 0.000 1.090 344 V CB -0.156 31.773 31.823 0.177 0.000 0.710 344 V HN 0.130 nan 8.190 nan 0.000 0.467 345 L N -0.236 120.893 121.223 -0.157 0.000 2.187 345 L HA -0.199 4.144 4.340 0.005 0.000 0.213 345 L C 2.646 179.479 176.870 -0.061 0.000 1.100 345 L CA 1.510 56.157 54.840 -0.321 0.000 0.765 345 L CB -0.623 41.129 42.059 -0.512 0.000 0.904 345 L HN 0.311 nan 8.230 nan 0.000 0.437 346 K N -0.267 120.079 120.400 -0.091 0.000 2.063 346 K HA -0.197 4.126 4.320 0.005 0.000 0.208 346 K C 1.808 178.342 176.600 -0.111 0.000 1.048 346 K CA 1.578 57.765 56.287 -0.167 0.000 0.928 346 K CB -0.357 31.889 32.500 -0.424 0.000 0.713 346 K HN 0.316 nan 8.250 nan 0.000 0.442 347 Y N -0.502 119.893 120.300 0.157 0.000 2.632 347 Y HA 0.031 4.583 4.550 0.004 0.000 0.301 347 Y C 0.576 176.520 175.900 0.073 0.000 1.172 347 Y CA 0.038 58.198 58.100 0.100 0.000 1.328 347 Y CB -0.391 38.090 38.460 0.035 0.000 1.016 347 Y HN -0.133 nan 8.280 nan 0.000 0.529 348 F N 0.053 120.087 119.950 0.141 0.000 2.432 348 F HA 0.279 4.809 4.527 0.004 0.000 0.329 348 F C 0.123 176.078 175.800 0.258 0.000 1.076 348 F CA -1.680 56.415 58.000 0.159 0.000 1.018 348 F CB 0.939 39.942 39.000 0.006 0.000 1.201 348 F HN -0.244 nan 8.300 nan 0.000 0.489 349 D N 2.614 123.261 120.400 0.411 0.000 2.485 349 D HA 0.198 4.841 4.640 0.005 0.000 0.229 349 D C -1.303 175.287 176.300 0.485 0.000 1.101 349 D CA -0.111 54.105 54.000 0.359 0.000 0.906 349 D CB -0.235 40.686 40.800 0.201 0.000 1.019 349 D HN 0.306 nan 8.370 nan 0.000 0.516 350 Y N 0.235 120.694 120.300 0.266 0.000 2.634 350 Y HA 0.813 5.366 4.550 0.005 0.000 0.340 350 Y C -0.911 175.115 175.900 0.209 0.000 1.058 350 Y CA -1.371 56.902 58.100 0.287 0.000 1.081 350 Y CB 1.179 39.917 38.460 0.463 0.000 1.295 350 Y HN 0.045 nan 8.280 nan 0.000 0.487 351 T N 0.498 115.086 114.554 0.057 0.000 2.843 351 T HA 0.711 5.064 4.350 0.005 0.000 0.302 351 T C -2.064 172.716 174.700 0.133 0.000 1.232 351 T CA -0.554 61.485 62.100 -0.102 0.000 1.009 351 T CB 1.336 70.182 68.868 -0.035 0.000 1.254 351 T HN 0.740 nan 8.240 nan 0.000 0.504 352 V N 3.013 122.961 119.914 0.057 0.000 2.495 352 V HA 0.450 4.573 4.120 0.005 0.000 0.298 352 V C -0.442 175.720 176.094 0.113 0.000 1.031 352 V CA -0.943 61.450 62.300 0.154 0.000 0.871 352 V CB 1.224 33.093 31.823 0.077 0.000 0.988 352 V HN 0.996 nan 8.190 nan 0.000 0.432 353 H N 5.644 124.764 119.070 0.083 0.000 2.864 353 H HA 0.344 4.903 4.556 0.004 0.000 0.281 353 H C 0.777 176.126 175.328 0.035 0.000 1.093 353 H CA 1.120 57.195 56.048 0.046 0.000 1.453 353 H CB 0.122 29.910 29.762 0.043 0.000 1.462 353 H HN 0.821 nan 8.280 nan 0.000 0.480 354 N N 3.292 121.698 118.700 -0.491 0.000 2.065 354 N HA -0.343 4.400 4.740 0.005 0.000 0.169 354 N C -0.730 174.682 175.510 -0.163 0.000 0.608 354 N CA 2.424 55.246 53.050 -0.380 0.000 1.363 354 N CB -1.064 37.113 38.487 -0.517 0.000 1.390 354 N HN 0.930 nan 8.380 nan 0.000 0.417 355 N N -1.760 116.876 118.700 -0.106 0.000 3.204 355 N HA 0.555 5.298 4.740 0.005 0.000 0.285 355 N C -0.954 174.558 175.510 0.003 0.000 1.536 355 N CA -0.004 53.023 53.050 -0.039 0.000 0.832 355 N CB 1.289 39.755 38.487 -0.036 0.000 1.645 355 N HN 0.682 nan 8.380 nan 0.000 0.586 356 V N -3.555 116.365 119.914 0.010 0.000 2.656 356 V HA 0.458 4.581 4.120 0.005 0.000 0.312 356 V C -0.470 175.644 176.094 0.033 0.000 1.181 356 V CA -0.541 61.778 62.300 0.031 0.000 1.250 356 V CB 0.230 32.072 31.823 0.032 0.000 1.468 356 V HN 0.562 nan 8.190 nan 0.000 0.651 357 D N 1.476 121.894 120.400 0.031 0.000 2.182 357 D HA -0.131 4.512 4.640 0.005 0.000 0.201 357 D C 1.760 178.107 176.300 0.079 0.000 0.986 357 D CA 1.612 55.641 54.000 0.047 0.000 0.847 357 D CB 0.078 40.898 40.800 0.033 0.000 0.942 357 D HN 0.520 nan 8.370 nan 0.000 0.467 358 N N 0.682 119.420 118.700 0.063 0.000 2.084 358 N HA -0.094 4.649 4.740 0.005 0.000 0.190 358 N C 1.759 177.337 175.510 0.113 0.000 1.030 358 N CA 1.364 54.462 53.050 0.080 0.000 0.849 358 N CB -0.451 38.065 38.487 0.048 0.000 1.012 358 N HN 0.134 nan 8.380 nan 0.000 0.423 359 A N 1.043 123.912 122.820 0.082 0.000 1.972 359 A HA -0.116 4.206 4.320 0.005 0.000 0.219 359 A C 2.069 179.692 177.584 0.066 0.000 1.169 359 A CA 1.298 53.379 52.037 0.073 0.000 0.635 359 A CB -0.427 18.605 19.000 0.054 0.000 0.810 359 A HN 0.339 nan 8.150 nan 0.000 0.446 360 E N -2.020 118.220 120.200 0.067 0.000 2.152 360 E HA -0.150 4.203 4.350 0.005 0.000 0.192 360 E C 1.729 178.377 176.600 0.080 0.000 0.983 360 E CA 1.163 57.593 56.400 0.050 0.000 0.818 360 E CB -0.205 29.520 29.700 0.043 0.000 0.758 360 E HN 0.814 nan 8.360 nan 0.000 0.467 361 Y N 1.003 121.313 120.300 0.017 0.000 2.206 361 Y HA -0.121 4.432 4.550 0.004 0.000 0.292 361 Y C 2.121 178.043 175.900 0.037 0.000 1.123 361 Y CA 1.106 59.222 58.100 0.027 0.000 1.142 361 Y CB -0.160 38.319 38.460 0.032 0.000 1.006 361 Y HN 0.002 nan 8.280 nan 0.000 0.518 362 L N 0.277 121.633 121.223 0.223 0.000 2.013 362 L HA -0.288 4.055 4.340 0.005 0.000 0.212 362 L C 2.072 178.961 176.870 0.031 0.000 1.073 362 L CA 2.609 57.535 54.840 0.144 0.000 0.753 362 L CB -0.738 41.401 42.059 0.133 0.000 0.890 362 L HN 0.321 nan 8.230 nan 0.000 0.432 363 D N -0.581 119.829 120.400 0.018 0.000 2.133 363 D HA -0.263 4.379 4.640 0.005 0.000 0.192 363 D C 2.123 178.394 176.300 -0.047 0.000 1.001 363 D CA 1.862 55.855 54.000 -0.011 0.000 0.844 363 D CB 0.094 40.883 40.800 -0.018 0.000 0.944 363 D HN 0.261 nan 8.370 nan 0.000 0.447 364 K N -0.252 120.083 120.400 -0.109 0.000 2.076 364 K HA 0.134 4.456 4.320 0.005 0.000 0.204 364 K C 0.803 177.304 176.600 -0.166 0.000 1.051 364 K CA 0.869 57.072 56.287 -0.140 0.000 0.949 364 K CB 0.205 32.593 32.500 -0.187 0.000 0.726 364 K HN 0.166 nan 8.250 nan 0.000 0.443 365 N N 0.449 118.978 118.700 -0.286 0.000 2.380 365 N HA 0.133 4.876 4.740 0.005 0.000 0.255 365 N C -0.345 175.150 175.510 -0.024 0.000 1.158 365 N CA 0.012 52.935 53.050 -0.212 0.000 0.878 365 N CB 1.439 39.648 38.487 -0.462 0.000 1.138 365 N HN 0.068 nan 8.380 nan 0.000 0.509 366 G N 1.177 109.991 108.800 0.024 0.000 2.482 366 G HA2 0.671 4.633 3.960 0.005 0.000 0.317 366 G HA3 0.671 4.633 3.960 0.005 0.000 0.317 366 G C -0.646 174.334 174.900 0.135 0.000 1.241 366 G CA -0.309 44.858 45.100 0.113 0.000 0.967 366 G HN 0.074 nan 8.290 nan 0.000 0.482 367 L N -0.664 120.683 121.223 0.207 0.000 2.600 367 L HA 0.875 5.218 4.340 0.005 0.000 0.257 367 L C -1.756 175.328 176.870 0.357 0.000 1.048 367 L CA -1.610 53.372 54.840 0.235 0.000 0.869 367 L CB 1.142 43.309 42.059 0.180 0.000 1.482 367 L HN 0.638 nan 8.230 nan 0.000 0.408 368 F N 1.255 121.284 119.950 0.132 0.000 2.619 368 F HA 0.778 5.308 4.527 0.006 0.000 0.308 368 F C -1.169 174.677 175.800 0.077 0.000 1.097 368 F CA -0.641 57.419 58.000 0.099 0.000 0.953 368 F CB 2.052 41.087 39.000 0.058 0.000 1.287 368 F HN 0.646 nan 8.300 nan 0.000 0.446 369 V N 2.793 122.292 119.914 -0.693 0.000 2.709 369 V HA 0.949 5.072 4.120 0.005 0.000 0.308 369 V C -0.033 175.360 176.094 -1.168 0.000 1.062 369 V CA -0.097 61.832 62.300 -0.618 0.000 0.901 369 V CB 1.059 32.784 31.823 -0.164 0.000 1.003 369 V HN 1.153 nan 8.190 nan 0.000 0.425 370 G N 2.380 110.665 108.800 -0.859 0.000 2.684 370 G HA2 0.390 4.352 3.960 0.005 0.000 0.255 370 G HA3 0.390 4.352 3.960 0.005 0.000 0.255 370 G C -0.429 173.868 174.900 -1.005 0.000 1.219 370 G CA -0.196 44.329 45.100 -0.958 0.000 0.901 370 G HN 1.237 nan 8.290 nan 0.000 0.548 371 N N -0.987 117.065 118.700 -1.081 0.000 2.533 371 N HA 0.239 4.982 4.740 0.005 0.000 0.289 371 N C -0.979 174.116 175.510 -0.692 0.000 1.103 371 N CA -0.615 51.916 53.050 -0.866 0.000 0.877 371 N CB 0.816 38.696 38.487 -1.013 0.000 1.419 371 N HN 0.568 nan 8.380 nan 0.000 0.517 372 H N 0.185 119.099 119.070 -0.261 0.000 2.499 372 H HA 0.223 4.782 4.556 0.004 0.000 0.352 372 H C 0.588 175.781 175.328 -0.225 0.000 1.237 372 H CA -0.764 55.123 56.048 -0.267 0.000 1.343 372 H CB 1.075 30.695 29.762 -0.238 0.000 1.578 372 H HN 0.415 nan 8.280 nan 0.000 0.577 373 Q N 1.745 121.449 119.800 -0.159 0.000 2.307 373 Q HA 0.080 4.423 4.340 0.005 0.000 0.216 373 Q C -0.295 175.633 176.000 -0.120 0.000 0.931 373 Q CA 0.314 56.001 55.803 -0.193 0.000 0.953 373 Q CB -1.232 27.184 28.738 -0.536 0.000 1.006 373 Q HN 0.584 nan 8.270 nan 0.000 0.472 374 I N -2.297 118.220 120.570 -0.088 0.000 3.067 374 I HA 0.408 4.581 4.170 0.005 0.000 0.312 374 I C 0.068 176.088 176.117 -0.162 0.000 1.073 374 I CA -1.477 59.765 61.300 -0.098 0.000 1.016 374 I CB 1.450 39.396 38.000 -0.089 0.000 1.227 374 I HN -0.050 nan 8.210 nan 0.000 0.456 375 E N 4.273 124.315 120.200 -0.264 0.000 2.217 375 E HA 0.155 4.508 4.350 0.005 0.000 0.279 375 E C -0.654 175.678 176.600 -0.447 0.000 1.068 375 E CA -0.166 55.897 56.400 -0.562 0.000 0.882 375 E CB 1.245 30.451 29.700 -0.822 0.000 1.039 375 E HN 0.757 nan 8.360 nan 0.000 0.418 376 L N 3.963 124.962 121.223 -0.373 0.000 2.928 376 L HA 0.120 4.463 4.340 0.005 0.000 0.246 376 L C 0.793 177.676 176.870 0.022 0.000 1.239 376 L CA -0.476 54.310 54.840 -0.090 0.000 1.035 376 L CB -0.499 41.583 42.059 0.039 0.000 1.360 376 L HN 0.449 nan 8.230 nan 0.000 0.529 377 F N 1.274 121.108 119.950 -0.193 0.000 2.063 377 F HA -0.271 4.259 4.527 0.004 0.000 0.298 377 F C 2.288 178.000 175.800 -0.147 0.000 1.109 377 F CA 1.281 59.030 58.000 -0.418 0.000 1.212 377 F CB -0.627 38.057 39.000 -0.527 0.000 0.973 377 F HN 0.301 nan 8.300 nan 0.000 0.480 378 D N -0.436 120.057 120.400 0.156 0.000 2.213 378 D HA -0.081 4.562 4.640 0.005 0.000 0.205 378 D C 1.934 178.367 176.300 0.221 0.000 0.961 378 D CA 0.804 54.902 54.000 0.164 0.000 0.853 378 D CB -0.308 40.558 40.800 0.110 0.000 0.967 378 D HN 0.250 nan 8.370 nan 0.000 0.496 379 E N 1.250 121.571 120.200 0.202 0.000 2.118 379 E HA -0.121 4.231 4.350 0.005 0.000 0.195 379 E C 2.201 178.958 176.600 0.262 0.000 0.992 379 E CA 0.442 56.988 56.400 0.243 0.000 0.804 379 E CB -0.266 29.532 29.700 0.164 0.000 0.741 379 E HN 0.349 nan 8.360 nan 0.000 0.458 380 I N 1.043 121.773 120.570 0.268 0.000 2.179 380 I HA -0.271 3.901 4.170 0.005 0.000 0.242 380 I C 1.439 177.758 176.117 0.336 0.000 1.088 380 I CA 1.289 62.797 61.300 0.346 0.000 1.357 380 I CB -0.240 38.039 38.000 0.466 0.000 1.051 380 I HN 0.077 nan 8.210 nan 0.000 0.409 381 D N 0.131 120.721 120.400 0.316 0.000 2.117 381 D HA -0.239 4.403 4.640 0.005 0.000 0.197 381 D C 1.937 178.383 176.300 0.243 0.000 0.987 381 D CA 1.181 55.316 54.000 0.225 0.000 0.829 381 D CB -0.600 40.313 40.800 0.188 0.000 0.961 381 D HN 0.284 nan 8.370 nan 0.000 0.460 382 Y N 1.759 122.124 120.300 0.108 0.000 2.053 382 Y HA -0.216 4.337 4.550 0.004 0.000 0.277 382 Y C 2.250 178.218 175.900 0.114 0.000 1.159 382 Y CA 0.814 58.969 58.100 0.092 0.000 1.125 382 Y CB -1.085 37.430 38.460 0.091 0.000 0.969 382 Y HN -0.026 nan 8.280 nan 0.000 0.492 383 L N 1.165 122.516 121.223 0.213 0.000 2.064 383 L HA -0.259 4.084 4.340 0.005 0.000 0.216 383 L C 2.479 179.494 176.870 0.243 0.000 1.077 383 L CA 2.588 57.509 54.840 0.134 0.000 0.766 383 L CB -0.820 41.399 42.059 0.266 0.000 0.890 383 L HN 0.238 nan 8.230 nan 0.000 0.435 384 R N -0.870 119.744 120.500 0.190 0.000 2.236 384 R HA -0.032 4.311 4.340 0.005 0.000 0.208 384 R C 2.015 178.340 176.300 0.043 0.000 1.036 384 R CA 0.706 56.793 56.100 -0.021 0.000 1.001 384 R CB -0.155 29.909 30.300 -0.393 0.000 0.896 384 R HN 0.402 nan 8.270 nan 0.000 0.464 385 E N -0.330 119.949 120.200 0.132 0.000 2.112 385 E HA -0.064 4.289 4.350 0.005 0.000 0.190 385 E C 1.858 178.554 176.600 0.159 0.000 0.979 385 E CA 1.170 57.654 56.400 0.140 0.000 0.814 385 E CB -0.041 29.773 29.700 0.190 0.000 0.762 385 E HN 0.169 nan 8.360 nan 0.000 0.460 386 V N 1.560 121.586 119.914 0.186 0.000 2.343 386 V HA -0.162 3.961 4.120 0.005 0.000 0.247 386 V C 1.549 177.727 176.094 0.139 0.000 1.051 386 V CA 0.884 63.269 62.300 0.141 0.000 1.036 386 V CB -0.409 31.445 31.823 0.051 0.000 0.654 386 V HN 0.127 nan 8.190 nan 0.000 0.451 387 L N 1.305 122.630 121.223 0.171 0.000 2.360 387 L HA 0.357 4.699 4.340 0.005 0.000 0.276 387 L C 0.154 177.181 176.870 0.262 0.000 1.121 387 L CA 0.276 55.278 54.840 0.271 0.000 0.845 387 L CB 0.390 42.654 42.059 0.342 0.000 1.143 387 L HN 0.118 nan 8.230 nan 0.000 0.452 388 K N 0.000 120.593 120.400 0.321 0.000 2.780 388 K HA 0.000 4.323 4.320 0.005 0.000 0.191 388 K CA 0.000 56.393 56.287 0.177 0.000 0.838 388 K CB 0.000 32.556 32.500 0.093 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543