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 2r5c_1_B DATA FIRST_RESID 11 DATA SEQUENCE NKFDLPKRYQ GSTKSVWVEY IQLAAQYKPL NLGQGFPDYH APKYALNALA DATA SEQUENCE AAANSPDPLA NQYTRGFGHP RLVQALSKLY SQLVDRTINP MTEVLVTVGA DATA SEQUENCE YEALYATIQG HVDEGDEVII IEPFFDCYEP MVKAAGGIPR FIPLKPNKTG DATA SEQUENCE GTISSADWVL DNNELEALFN EKTKMIIINT PHNPLGKVMD RAELEVVANL DATA SEQUENCE CKKWNVLCVS DEVYEHMVFE PFEHIRICTL PGMWERTITI GSAGKTFSLT DATA SEQUENCE GWKIGWAYGP EALLKNLQMV HQNCVYTCAT PIQEAIAVGF ETELKRLKSP DATA SEQUENCE ECYFNSISGE LMAKRDYMAS FLAEVGMNPT VPQGGYFMVA DWSSLDSKVD DATA SEQUENCE LTQETDARKD YRFTKWMTKS VGLQGIPPSA FYSEPNKHLG EDFVRYCFFK DATA SEQUENCE KDENLQKAAE ILRKWKGSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.437 175.510 -0.122 0.000 1.280 11 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 11 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 12 K N -0.365 119.875 120.400 -0.267 0.000 2.063 12 K HA 0.004 4.326 4.320 0.004 0.000 0.208 12 K C -0.051 176.235 176.600 -0.523 0.000 1.048 12 K CA 1.314 57.278 56.287 -0.538 0.000 0.928 12 K CB -0.119 31.782 32.500 -0.998 0.000 0.713 12 K HN 0.088 nan 8.250 nan 0.000 0.442 13 F N 1.465 121.422 119.950 0.011 0.000 2.819 13 F HA 0.183 4.717 4.527 0.011 0.000 0.294 13 F C 0.056 175.863 175.800 0.011 0.000 1.166 13 F CA -0.837 57.169 58.000 0.009 0.000 1.374 13 F CB -0.136 38.866 39.000 0.004 0.000 0.956 13 F HN -0.182 nan 8.300 nan 0.000 0.509 14 D N 0.588 121.050 120.400 0.103 0.000 2.361 14 D HA 0.102 4.744 4.640 0.004 0.000 0.239 14 D C 0.554 176.908 176.300 0.090 0.000 1.200 14 D CA -0.031 54.016 54.000 0.078 0.000 0.915 14 D CB 0.920 41.745 40.800 0.041 0.000 1.170 14 D HN 0.032 nan 8.370 nan 0.000 0.444 15 L N 2.096 123.370 121.223 0.085 0.000 2.525 15 L HA 0.097 4.439 4.340 0.004 0.000 0.278 15 L C -1.718 175.228 176.870 0.128 0.000 1.218 15 L CA -1.187 53.716 54.840 0.105 0.000 0.878 15 L CB -0.051 42.081 42.059 0.122 0.000 1.127 15 L HN 0.210 nan 8.230 nan 0.000 0.492 16 P HA -0.026 nan 4.420 nan 0.000 0.270 16 P C 0.205 177.593 177.300 0.146 0.000 1.227 16 P CA -0.382 62.811 63.100 0.156 0.000 0.788 16 P CB 0.567 32.389 31.700 0.202 0.000 0.926 17 K N 2.349 122.801 120.400 0.088 0.000 2.074 17 K HA -0.232 4.090 4.320 0.004 0.000 0.209 17 K C 1.807 178.428 176.600 0.035 0.000 1.048 17 K CA 1.960 58.279 56.287 0.054 0.000 0.926 17 K CB -0.253 32.264 32.500 0.028 0.000 0.713 17 K HN 0.406 nan 8.250 nan 0.000 0.444 18 R N -1.404 119.103 120.500 0.011 0.000 2.235 18 R HA -0.096 4.247 4.340 0.004 0.000 0.213 18 R C 0.782 176.940 176.300 -0.236 0.000 1.059 18 R CA 1.190 57.216 56.100 -0.123 0.000 0.997 18 R CB -0.367 29.816 30.300 -0.195 0.000 0.884 18 R HN 0.227 nan 8.270 nan 0.000 0.462 19 Y N 1.627 121.959 120.300 0.053 0.000 2.625 19 Y HA 0.223 4.772 4.550 -0.001 0.000 0.285 19 Y C 0.396 176.325 175.900 0.049 0.000 1.168 19 Y CA -0.573 57.562 58.100 0.059 0.000 1.250 19 Y CB 0.078 38.578 38.460 0.065 0.000 1.130 19 Y HN 0.149 nan 8.280 nan 0.000 0.526 20 Q N 0.287 120.163 119.800 0.127 0.000 2.337 20 Q HA 0.288 4.630 4.340 0.004 0.000 0.270 20 Q C 1.213 177.261 176.000 0.080 0.000 1.002 20 Q CA 0.916 56.775 55.803 0.092 0.000 0.888 20 Q CB 0.550 29.321 28.738 0.056 0.000 1.222 20 Q HN 0.711 nan 8.270 nan 0.000 0.400 21 G N 2.705 111.549 108.800 0.072 0.000 2.168 21 G HA2 -0.275 3.688 3.960 0.004 0.000 0.257 21 G HA3 -0.275 3.688 3.960 0.004 0.000 0.257 21 G C -0.085 174.862 174.900 0.078 0.000 0.997 21 G CA 0.432 45.570 45.100 0.062 0.000 0.708 21 G HN 0.578 nan 8.290 nan 0.000 0.520 22 S N 0.202 115.969 115.700 0.112 0.000 2.516 22 S HA 0.520 4.992 4.470 0.004 0.000 0.282 22 S C 0.504 175.157 174.600 0.089 0.000 1.286 22 S CA 0.821 59.100 58.200 0.133 0.000 1.066 22 S CB 1.485 64.807 63.200 0.203 0.000 0.884 22 S HN 0.718 nan 8.310 nan 0.000 0.491 23 T N 2.642 117.241 114.554 0.075 0.000 2.908 23 T HA 0.395 4.747 4.350 0.004 0.000 0.290 23 T C -0.547 174.185 174.700 0.054 0.000 1.034 23 T CA -1.195 60.934 62.100 0.049 0.000 1.010 23 T CB 0.508 69.392 68.868 0.026 0.000 1.068 23 T HN 0.667 nan 8.240 nan 0.000 0.481 24 K N 2.949 123.375 120.400 0.043 0.000 2.511 24 K HA 0.186 4.509 4.320 0.004 0.000 0.280 24 K C 0.499 177.123 176.600 0.040 0.000 1.008 24 K CA -0.301 56.014 56.287 0.047 0.000 1.050 24 K CB 0.040 32.564 32.500 0.040 0.000 0.889 24 K HN 0.622 nan 8.250 nan 0.000 0.484 25 S N 1.924 117.654 115.700 0.050 0.000 2.572 25 S HA -0.088 4.384 4.470 0.004 0.000 0.267 25 S C 1.219 175.778 174.600 -0.067 0.000 1.361 25 S CA -0.449 57.749 58.200 -0.004 0.000 1.009 25 S CB 1.324 64.577 63.200 0.088 0.000 0.888 25 S HN 0.577 nan 8.310 nan 0.000 0.553 26 V N 1.355 121.096 119.914 -0.288 0.000 2.490 26 V HA -0.139 3.984 4.120 0.004 0.000 0.250 26 V C 1.751 177.696 176.094 -0.249 0.000 1.061 26 V CA 1.728 63.825 62.300 -0.338 0.000 1.064 26 V CB -1.018 30.368 31.823 -0.728 0.000 0.670 26 V HN 0.916 nan 8.190 nan 0.000 0.461 27 W N -0.794 120.560 121.300 0.091 0.000 2.335 27 W HA -0.153 4.508 4.660 0.003 0.000 0.311 27 W C 2.577 179.161 176.519 0.109 0.000 1.213 27 W CA 1.482 58.898 57.345 0.118 0.000 1.274 27 W CB -1.255 28.271 29.460 0.110 0.000 1.148 27 W HN 0.109 nan 8.180 nan 0.000 0.498 28 V N 1.092 121.157 119.914 0.253 0.000 2.490 28 V HA -0.301 3.821 4.120 0.004 0.000 0.250 28 V C 2.068 178.227 176.094 0.109 0.000 1.061 28 V CA 2.728 65.118 62.300 0.151 0.000 1.064 28 V CB -0.334 31.549 31.823 0.099 0.000 0.670 28 V HN 0.374 nan 8.190 nan 0.000 0.461 29 E N -1.535 118.724 120.200 0.098 0.000 2.060 29 E HA -0.176 4.176 4.350 0.004 0.000 0.189 29 E C 2.035 178.615 176.600 -0.034 0.000 0.974 29 E CA 1.229 57.642 56.400 0.023 0.000 0.808 29 E CB -0.390 29.322 29.700 0.019 0.000 0.768 29 E HN 0.758 nan 8.360 nan 0.000 0.453 30 Y N -0.192 120.126 120.300 0.030 0.000 2.395 30 Y HA -0.020 4.531 4.550 0.003 0.000 0.293 30 Y C 1.998 177.971 175.900 0.122 0.000 1.123 30 Y CA 0.232 58.363 58.100 0.052 0.000 1.227 30 Y CB 0.226 38.686 38.460 0.001 0.000 1.012 30 Y HN 0.116 nan 8.280 nan 0.000 0.552 31 I N 0.096 120.833 120.570 0.278 0.000 2.394 31 I HA -0.281 3.891 4.170 0.004 0.000 0.251 31 I C 2.507 178.694 176.117 0.117 0.000 1.136 31 I CA 1.453 62.879 61.300 0.211 0.000 1.425 31 I CB -0.497 37.624 38.000 0.201 0.000 1.079 31 I HN 0.267 nan 8.210 nan 0.000 0.425 32 Q N -0.007 119.841 119.800 0.081 0.000 2.245 32 Q HA -0.168 4.174 4.340 0.004 0.000 0.201 32 Q C 2.209 178.223 176.000 0.023 0.000 0.955 32 Q CA 0.996 56.819 55.803 0.032 0.000 0.870 32 Q CB -0.002 28.744 28.738 0.013 0.000 0.945 32 Q HN 0.431 nan 8.270 nan 0.000 0.461 33 L N 0.544 121.781 121.223 0.023 0.000 2.109 33 L HA 0.015 4.357 4.340 0.004 0.000 0.207 33 L C 2.170 179.118 176.870 0.130 0.000 1.086 33 L CA 1.923 56.794 54.840 0.051 0.000 0.760 33 L CB -0.529 41.468 42.059 -0.102 0.000 0.910 33 L HN 0.227 nan 8.230 nan 0.000 0.437 34 A N -0.645 122.251 122.820 0.127 0.000 1.929 34 A HA 0.021 4.343 4.320 0.004 0.000 0.216 34 A C 2.414 180.052 177.584 0.090 0.000 1.176 34 A CA 1.292 53.413 52.037 0.139 0.000 0.628 34 A CB -0.996 18.112 19.000 0.180 0.000 0.816 34 A HN 0.504 nan 8.150 nan 0.000 0.444 35 A N -0.697 122.157 122.820 0.056 0.000 1.972 35 A HA -0.190 4.132 4.320 0.004 0.000 0.219 35 A C 2.148 179.709 177.584 -0.038 0.000 1.169 35 A CA 1.813 53.855 52.037 0.009 0.000 0.635 35 A CB -0.432 18.567 19.000 -0.002 0.000 0.810 35 A HN 0.682 nan 8.150 nan 0.000 0.446 36 Q N -1.962 117.801 119.800 -0.062 0.000 2.061 36 Q HA -0.081 4.261 4.340 0.004 0.000 0.195 36 Q C 1.182 176.993 176.000 -0.316 0.000 0.967 36 Q CA 1.383 57.044 55.803 -0.237 0.000 0.829 36 Q CB -0.103 28.413 28.738 -0.371 0.000 0.900 36 Q HN 0.726 nan 8.270 nan 0.000 0.450 37 Y N 0.230 120.509 120.300 -0.035 0.000 2.457 37 Y HA 0.231 4.783 4.550 0.003 0.000 0.263 37 Y C -0.075 175.801 175.900 -0.039 0.000 1.164 37 Y CA -0.186 57.885 58.100 -0.047 0.000 1.274 37 Y CB 0.904 39.321 38.460 -0.071 0.000 1.097 37 Y HN -0.046 nan 8.280 nan 0.000 0.523 38 K N -0.022 120.428 120.400 0.083 0.000 3.035 38 K HA -0.171 4.151 4.320 0.004 0.000 0.262 38 K C -2.562 174.070 176.600 0.053 0.000 1.024 38 K CA 0.466 56.785 56.287 0.053 0.000 0.748 38 K CB -1.846 30.667 32.500 0.021 0.000 1.247 38 K HN 0.400 nan 8.250 nan 0.000 0.482 39 P HA 0.026 nan 4.420 nan 0.000 0.272 39 P C 0.285 177.608 177.300 0.039 0.000 1.240 39 P CA -0.775 62.345 63.100 0.032 0.000 0.791 39 P CB 0.566 32.285 31.700 0.031 0.000 0.978 40 L N 2.110 123.342 121.223 0.015 0.000 2.628 40 L HA 0.018 4.361 4.340 0.004 0.000 0.274 40 L C 0.399 177.302 176.870 0.055 0.000 1.209 40 L CA 0.618 55.472 54.840 0.025 0.000 0.930 40 L CB -1.262 40.794 42.059 -0.004 0.000 1.183 40 L HN 0.352 nan 8.230 nan 0.000 0.492 41 N N 4.989 123.736 118.700 0.078 0.000 2.801 41 N HA 0.161 4.903 4.740 0.004 0.000 0.235 41 N C -0.283 175.263 175.510 0.060 0.000 1.069 41 N CA -0.357 52.764 53.050 0.118 0.000 0.946 41 N CB 0.268 38.882 38.487 0.213 0.000 1.212 41 N HN 0.522 nan 8.380 nan 0.000 0.509 42 L N 2.110 123.406 121.223 0.121 0.000 2.783 42 L HA 0.418 4.761 4.340 0.004 0.000 0.236 42 L C 1.552 178.574 176.870 0.254 0.000 1.225 42 L CA -0.112 54.828 54.840 0.167 0.000 1.026 42 L CB 0.203 42.422 42.059 0.267 0.000 1.314 42 L HN 0.533 nan 8.230 nan 0.000 0.489 43 G N -1.327 107.602 108.800 0.216 0.000 2.568 43 G HA2 -0.016 3.947 3.960 0.004 0.000 0.212 43 G HA3 -0.016 3.947 3.960 0.004 0.000 0.212 43 G C 0.268 175.398 174.900 0.385 0.000 1.821 43 G CA -0.204 45.062 45.100 0.276 0.000 0.904 43 G HN 0.300 nan 8.290 nan 0.000 0.566 44 Q N 0.868 120.944 119.800 0.459 0.000 2.364 44 Q HA 0.376 4.718 4.340 0.004 0.000 0.267 44 Q C 0.227 176.440 176.000 0.355 0.000 0.999 44 Q CA -0.202 55.892 55.803 0.485 0.000 0.886 44 Q CB 0.639 29.669 28.738 0.487 0.000 1.243 44 Q HN 0.299 nan 8.270 nan 0.000 0.415 45 G N 4.097 113.183 108.800 0.477 0.000 2.360 45 G HA2 0.431 4.393 3.960 0.004 0.000 0.279 45 G HA3 0.431 4.393 3.960 0.004 0.000 0.279 45 G C -0.958 174.034 174.900 0.153 0.000 1.189 45 G CA -0.275 44.984 45.100 0.264 0.000 0.941 45 G HN 0.571 nan 8.290 nan 0.000 0.445 46 F N 0.976 120.815 119.950 -0.186 0.000 2.744 46 F HA 0.666 5.195 4.527 0.003 0.000 0.311 46 F C -2.993 172.525 175.800 -0.469 0.000 1.144 46 F CA -2.859 55.010 58.000 -0.218 0.000 0.938 46 F CB 1.186 40.104 39.000 -0.137 0.000 1.292 46 F HN 0.288 nan 8.300 nan 0.000 0.444 47 P HA 0.185 nan 4.420 nan 0.000 0.284 47 P C -0.536 176.423 177.300 -0.569 0.000 1.253 47 P CA -0.126 62.206 63.100 -1.280 0.000 0.800 47 P CB 1.379 31.935 31.700 -1.906 0.000 0.961 48 D N 1.799 121.939 120.400 -0.433 0.000 2.352 48 D HA 0.041 4.683 4.640 0.004 0.000 0.236 48 D C 0.058 176.341 176.300 -0.029 0.000 1.148 48 D CA -0.240 53.699 54.000 -0.101 0.000 0.844 48 D CB -0.902 39.896 40.800 -0.004 0.000 0.933 48 D HN 0.461 nan 8.370 nan 0.000 0.507 49 Y N -3.434 116.717 120.300 -0.247 0.000 2.670 49 Y HA 0.441 4.993 4.550 0.004 0.000 0.334 49 Y C -0.359 175.405 175.900 -0.226 0.000 1.185 49 Y CA -1.551 56.430 58.100 -0.197 0.000 1.053 49 Y CB 0.446 38.842 38.460 -0.106 0.000 1.298 49 Y HN -0.200 nan 8.280 nan 0.000 0.459 50 H N 1.203 120.321 119.070 0.080 0.000 2.815 50 H HA 0.526 5.085 4.556 0.004 0.000 0.350 50 H C 0.003 175.267 175.328 -0.106 0.000 1.080 50 H CA 0.679 56.701 56.048 -0.043 0.000 1.433 50 H CB 1.503 31.257 29.762 -0.013 0.000 1.432 50 H HN 0.915 nan 8.280 nan 0.000 0.592 51 A N 4.680 127.440 122.820 -0.101 0.000 2.257 51 A HA 0.330 4.652 4.320 0.004 0.000 0.289 51 A C -2.059 175.350 177.584 -0.292 0.000 1.095 51 A CA -1.600 50.301 52.037 -0.227 0.000 0.836 51 A CB -0.350 18.471 19.000 -0.299 0.000 1.111 51 A HN 0.470 nan 8.150 nan 0.000 0.497 52 P HA -0.025 nan 4.420 nan 0.000 0.259 52 P C 0.331 177.306 177.300 -0.542 0.000 1.163 52 P CA 0.537 63.239 63.100 -0.664 0.000 0.760 52 P CB 0.404 31.373 31.700 -1.218 0.000 0.762 53 K N 4.194 124.409 120.400 -0.309 0.000 2.147 53 K HA -0.197 4.125 4.320 0.004 0.000 0.205 53 K C 1.721 178.233 176.600 -0.147 0.000 1.049 53 K CA 1.521 57.707 56.287 -0.168 0.000 0.936 53 K CB -0.638 31.818 32.500 -0.073 0.000 0.722 53 K HN 0.536 nan 8.250 nan 0.000 0.446 54 Y N -1.968 118.289 120.300 -0.072 0.000 2.293 54 Y HA 0.080 4.632 4.550 0.004 0.000 0.291 54 Y C 1.909 177.767 175.900 -0.069 0.000 1.137 54 Y CA 0.641 58.702 58.100 -0.064 0.000 1.202 54 Y CB -0.944 37.474 38.460 -0.070 0.000 0.990 54 Y HN 0.014 nan 8.280 nan 0.000 0.537 55 A N 1.444 124.028 122.820 -0.394 0.000 1.898 55 A HA 0.004 4.326 4.320 0.004 0.000 0.214 55 A C 2.215 179.848 177.584 0.081 0.000 1.183 55 A CA 1.400 53.318 52.037 -0.198 0.000 0.622 55 A CB -1.066 17.592 19.000 -0.571 0.000 0.824 55 A HN 0.513 nan 8.150 nan 0.000 0.444 56 L N 0.081 121.304 121.223 0.000 0.000 2.042 56 L HA -0.229 4.113 4.340 0.004 0.000 0.210 56 L C 2.259 179.193 176.870 0.107 0.000 1.076 56 L CA 1.318 56.247 54.840 0.149 0.000 0.749 56 L CB -0.727 41.370 42.059 0.062 0.000 0.893 56 L HN 0.330 nan 8.230 nan 0.000 0.432 57 N N 0.329 119.059 118.700 0.050 0.000 2.149 57 N HA -0.185 4.557 4.740 0.004 0.000 0.188 57 N C 1.847 177.388 175.510 0.052 0.000 1.019 57 N CA 1.616 54.692 53.050 0.044 0.000 0.857 57 N CB -0.372 38.139 38.487 0.040 0.000 0.997 57 N HN 0.370 nan 8.380 nan 0.000 0.426 58 A N 0.554 123.420 122.820 0.077 0.000 1.930 58 A HA -0.040 4.282 4.320 0.004 0.000 0.217 58 A C 2.208 179.809 177.584 0.027 0.000 1.175 58 A CA 0.781 52.858 52.037 0.066 0.000 0.627 58 A CB -0.537 18.519 19.000 0.093 0.000 0.815 58 A HN 0.223 nan 8.150 nan 0.000 0.443 59 L N -0.301 120.939 121.223 0.028 0.000 2.072 59 L HA 0.031 4.373 4.340 0.004 0.000 0.205 59 L C 2.668 179.493 176.870 -0.075 0.000 1.079 59 L CA 1.969 56.742 54.840 -0.113 0.000 0.752 59 L CB -0.800 41.108 42.059 -0.251 0.000 0.906 59 L HN 0.328 nan 8.230 nan 0.000 0.436 60 A N -0.350 122.459 122.820 -0.018 0.000 1.908 60 A HA -0.188 4.135 4.320 0.004 0.000 0.218 60 A C 2.447 180.019 177.584 -0.021 0.000 1.181 60 A CA 2.066 54.092 52.037 -0.018 0.000 0.627 60 A CB -1.198 17.803 19.000 0.002 0.000 0.818 60 A HN 0.570 nan 8.150 nan 0.000 0.445 61 A N -0.336 122.478 122.820 -0.010 0.000 1.898 61 A HA 0.207 4.529 4.320 0.004 0.000 0.216 61 A C 2.513 180.087 177.584 -0.017 0.000 1.181 61 A CA 1.984 54.017 52.037 -0.007 0.000 0.620 61 A CB -1.021 17.983 19.000 0.008 0.000 0.819 61 A HN 1.095 nan 8.150 nan 0.000 0.442 62 A N -0.038 122.765 122.820 -0.029 0.000 1.908 62 A HA 0.123 4.445 4.320 0.004 0.000 0.218 62 A C 2.492 180.043 177.584 -0.056 0.000 1.181 62 A CA 2.170 54.181 52.037 -0.044 0.000 0.627 62 A CB -0.986 17.970 19.000 -0.075 0.000 0.818 62 A HN 1.034 nan 8.150 nan 0.000 0.445 63 A N 0.195 122.976 122.820 -0.065 0.000 1.877 63 A HA -0.164 4.158 4.320 0.004 0.000 0.216 63 A C 1.733 179.291 177.584 -0.043 0.000 1.186 63 A CA 1.659 53.658 52.037 -0.063 0.000 0.620 63 A CB -0.525 18.436 19.000 -0.066 0.000 0.822 63 A HN 0.523 nan 8.150 nan 0.000 0.443 64 N N 0.352 119.032 118.700 -0.033 0.000 2.461 64 N HA 0.017 4.759 4.740 0.004 0.000 0.188 64 N C 0.444 175.944 175.510 -0.017 0.000 1.134 64 N CA 0.422 53.458 53.050 -0.023 0.000 0.878 64 N CB -0.224 38.253 38.487 -0.017 0.000 0.972 64 N HN 0.335 nan 8.380 nan 0.000 0.456 65 S N 2.107 117.797 115.700 -0.018 0.000 2.552 65 S HA 0.073 4.545 4.470 0.004 0.000 0.289 65 S C -1.017 173.578 174.600 -0.009 0.000 1.304 65 S CA -1.050 57.144 58.200 -0.009 0.000 1.063 65 S CB 0.854 64.050 63.200 -0.007 0.000 0.848 65 S HN 0.147 nan 8.310 nan 0.000 0.499 66 P HA 0.028 nan 4.420 nan 0.000 0.233 66 P C -0.081 177.219 177.300 -0.000 0.000 1.167 66 P CA 0.281 63.379 63.100 -0.003 0.000 0.770 66 P CB -0.169 31.531 31.700 -0.000 0.000 0.837 67 D N 1.872 122.274 120.400 0.004 0.000 2.343 67 D HA 0.046 4.688 4.640 0.004 0.000 0.255 67 D C -1.316 174.986 176.300 0.003 0.000 1.187 67 D CA -2.097 51.908 54.000 0.009 0.000 0.875 67 D CB 0.847 41.659 40.800 0.020 0.000 1.136 67 D HN 0.085 nan 8.370 nan 0.000 0.469 68 P HA 0.009 nan 4.420 nan 0.000 0.249 68 P C 0.924 178.222 177.300 -0.003 0.000 1.229 68 P CA 0.002 63.099 63.100 -0.006 0.000 0.788 68 P CB 0.433 32.130 31.700 -0.005 0.000 1.072 69 L N -0.352 120.879 121.223 0.013 0.000 2.558 69 L HA 0.204 4.546 4.340 0.004 0.000 0.225 69 L C 2.488 179.369 176.870 0.019 0.000 1.128 69 L CA 0.589 55.445 54.840 0.026 0.000 0.868 69 L CB -1.402 40.689 42.059 0.053 0.000 1.006 69 L HN -0.068 nan 8.230 nan 0.000 0.454 70 A N -0.515 122.307 122.820 0.003 0.000 2.015 70 A HA -0.093 4.229 4.320 0.004 0.000 0.219 70 A C 1.757 179.307 177.584 -0.057 0.000 1.163 70 A CA 1.342 53.369 52.037 -0.017 0.000 0.646 70 A CB -0.285 18.706 19.000 -0.015 0.000 0.806 70 A HN 0.514 nan 8.150 nan 0.000 0.448 71 N N -0.438 118.228 118.700 -0.057 0.000 2.234 71 N HA 0.086 4.828 4.740 0.004 0.000 0.227 71 N C -0.478 174.975 175.510 -0.096 0.000 1.151 71 N CA 0.012 53.014 53.050 -0.081 0.000 0.865 71 N CB 0.562 39.001 38.487 -0.080 0.000 1.066 71 N HN 0.420 nan 8.380 nan 0.000 0.515 72 Q N 0.004 119.759 119.800 -0.075 0.000 2.333 72 Q HA 0.296 4.638 4.340 0.004 0.000 0.266 72 Q C -0.358 175.630 176.000 -0.020 0.000 1.053 72 Q CA -0.715 55.025 55.803 -0.106 0.000 0.890 72 Q CB 0.570 29.270 28.738 -0.064 0.000 1.337 72 Q HN 0.079 nan 8.270 nan 0.000 0.474 73 Y N 0.451 120.765 120.300 0.023 0.000 2.904 73 Y HA -0.012 4.541 4.550 0.004 0.000 0.336 73 Y C 1.238 177.179 175.900 0.068 0.000 1.263 73 Y CA 0.796 58.928 58.100 0.053 0.000 1.547 73 Y CB 0.017 38.522 38.460 0.075 0.000 1.272 73 Y HN 0.413 nan 8.280 nan 0.000 0.596 74 T N 2.975 117.688 114.554 0.265 0.000 2.889 74 T HA 0.381 4.733 4.350 0.004 0.000 0.278 74 T C -0.262 174.547 174.700 0.182 0.000 0.995 74 T CA -1.090 61.146 62.100 0.227 0.000 0.966 74 T CB 0.704 69.715 68.868 0.238 0.000 1.237 74 T HN 0.689 nan 8.240 nan 0.000 0.591 75 R N 0.215 120.808 120.500 0.156 0.000 2.522 75 R HA 0.205 4.547 4.340 0.004 0.000 0.284 75 R C 1.489 177.773 176.300 -0.027 0.000 1.032 75 R CA 0.653 56.776 56.100 0.037 0.000 1.049 75 R CB -0.059 30.262 30.300 0.035 0.000 0.956 75 R HN 0.820 nan 8.270 nan 0.000 0.422 76 G N 3.722 112.370 108.800 -0.253 0.000 2.422 76 G HA2 -0.229 3.733 3.960 0.004 0.000 0.218 76 G HA3 -0.229 3.733 3.960 0.004 0.000 0.218 76 G C 0.672 175.531 174.900 -0.069 0.000 1.146 76 G CA 0.309 45.149 45.100 -0.433 0.000 0.769 76 G HN 0.620 nan 8.290 nan 0.000 0.547 77 F N 1.106 121.009 119.950 -0.080 0.000 2.780 77 F HA 0.415 4.944 4.527 0.003 0.000 0.299 77 F C 1.411 177.170 175.800 -0.068 0.000 1.146 77 F CA -0.186 57.753 58.000 -0.103 0.000 1.428 77 F CB -0.127 38.837 39.000 -0.060 0.000 1.115 77 F HN 0.303 nan 8.300 nan 0.000 0.583 78 G N -1.318 107.581 108.800 0.165 0.000 2.343 78 G HA2 0.103 4.065 3.960 0.004 0.000 0.298 78 G HA3 0.103 4.065 3.960 0.004 0.000 0.298 78 G C -1.702 173.312 174.900 0.189 0.000 1.644 78 G CA -1.231 43.972 45.100 0.171 0.000 0.958 78 G HN 0.058 nan 8.290 nan 0.000 0.702 79 H N 2.963 122.099 119.070 0.109 0.000 3.046 79 H HA 0.309 4.867 4.556 0.003 0.000 0.303 79 H C -1.145 174.231 175.328 0.081 0.000 1.002 79 H CA -0.796 55.309 56.048 0.095 0.000 1.460 79 H CB 1.232 31.059 29.762 0.107 0.000 1.493 79 H HN 0.166 nan 8.280 nan 0.000 0.559 80 P HA -0.249 nan 4.420 nan 0.000 0.216 80 P C 1.542 178.723 177.300 -0.198 0.000 1.157 80 P CA 1.720 64.715 63.100 -0.176 0.000 0.880 80 P CB 0.173 31.766 31.700 -0.178 0.000 0.791 81 R N -0.912 119.360 120.500 -0.380 0.000 2.115 81 R HA -0.113 4.229 4.340 0.004 0.000 0.230 81 R C 2.044 178.331 176.300 -0.022 0.000 1.111 81 R CA 0.906 56.904 56.100 -0.170 0.000 0.976 81 R CB -0.782 29.430 30.300 -0.147 0.000 0.870 81 R HN 0.115 nan 8.270 nan 0.000 0.445 82 L N 0.597 121.841 121.223 0.036 0.000 2.023 82 L HA -0.117 4.226 4.340 0.004 0.000 0.205 82 L C 2.340 179.228 176.870 0.030 0.000 1.073 82 L CA 1.675 56.598 54.840 0.138 0.000 0.745 82 L CB -0.688 41.529 42.059 0.262 0.000 0.900 82 L HN 0.098 nan 8.230 nan 0.000 0.435 83 V N -2.414 117.515 119.914 0.024 0.000 2.392 83 V HA -0.279 3.843 4.120 0.004 0.000 0.249 83 V C 2.402 178.462 176.094 -0.058 0.000 1.059 83 V CA 1.699 63.993 62.300 -0.010 0.000 1.051 83 V CB -1.134 30.709 31.823 0.033 0.000 0.658 83 V HN 0.545 nan 8.190 nan 0.000 0.455 84 Q N 1.055 120.826 119.800 -0.049 0.000 2.020 84 Q HA -0.087 4.255 4.340 0.004 0.000 0.202 84 Q C 2.597 178.545 176.000 -0.086 0.000 0.982 84 Q CA 2.362 58.131 55.803 -0.056 0.000 0.838 84 Q CB -0.975 27.739 28.738 -0.041 0.000 0.899 84 Q HN 0.750 nan 8.270 nan 0.000 0.423 85 A N 0.883 123.655 122.820 -0.080 0.000 1.948 85 A HA -0.170 4.152 4.320 0.004 0.000 0.220 85 A C 2.270 179.639 177.584 -0.359 0.000 1.177 85 A CA 1.343 53.306 52.037 -0.123 0.000 0.636 85 A CB -0.766 18.249 19.000 0.025 0.000 0.815 85 A HN 0.321 nan 8.150 nan 0.000 0.449 86 L N -1.071 119.891 121.223 -0.436 0.000 2.156 86 L HA -0.103 4.239 4.340 0.004 0.000 0.208 86 L C 2.886 179.573 176.870 -0.305 0.000 1.095 86 L CA 1.276 55.771 54.840 -0.575 0.000 0.770 86 L CB -0.319 41.405 42.059 -0.558 0.000 0.914 86 L HN 0.491 nan 8.230 nan 0.000 0.439 87 S N -0.074 115.504 115.700 -0.203 0.000 2.368 87 S HA -0.227 4.245 4.470 0.004 0.000 0.224 87 S C 2.103 176.614 174.600 -0.148 0.000 1.029 87 S CA 1.414 59.531 58.200 -0.139 0.000 0.988 87 S CB -0.035 63.113 63.200 -0.087 0.000 0.838 87 S HN 0.277 nan 8.310 nan 0.000 0.462 88 K N 0.075 120.385 120.400 -0.149 0.000 2.032 88 K HA -0.122 4.200 4.320 0.004 0.000 0.209 88 K C 2.182 178.689 176.600 -0.156 0.000 1.048 88 K CA 1.641 57.854 56.287 -0.122 0.000 0.927 88 K CB -0.328 32.119 32.500 -0.088 0.000 0.712 88 K HN 0.407 nan 8.250 nan 0.000 0.441 89 L N -0.201 120.871 121.223 -0.252 0.000 2.072 89 L HA -0.102 4.240 4.340 0.004 0.000 0.205 89 L C 1.722 178.368 176.870 -0.372 0.000 1.079 89 L CA 1.554 56.200 54.840 -0.324 0.000 0.752 89 L CB -0.293 41.482 42.059 -0.473 0.000 0.906 89 L HN 0.157 nan 8.230 nan 0.000 0.436 90 Y N -1.053 119.058 120.300 -0.316 0.000 2.517 90 Y HA 0.051 4.604 4.550 0.004 0.000 0.281 90 Y C 2.643 178.373 175.900 -0.284 0.000 1.125 90 Y CA 0.930 58.810 58.100 -0.366 0.000 1.283 90 Y CB -0.286 37.721 38.460 -0.755 0.000 1.042 90 Y HN 0.154 nan 8.280 nan 0.000 0.547 91 S N -0.174 115.450 115.700 -0.127 0.000 2.382 91 S HA -0.225 4.247 4.470 0.004 0.000 0.228 91 S C 1.910 176.448 174.600 -0.104 0.000 1.027 91 S CA 1.334 59.455 58.200 -0.132 0.000 0.991 91 S CB -0.199 62.927 63.200 -0.122 0.000 0.823 91 S HN 0.544 nan 8.310 nan 0.000 0.469 92 Q N 0.072 119.817 119.800 -0.091 0.000 2.046 92 Q HA -0.052 4.291 4.340 0.004 0.000 0.200 92 Q C 1.988 177.965 176.000 -0.039 0.000 0.975 92 Q CA 1.054 56.820 55.803 -0.062 0.000 0.836 92 Q CB -0.265 28.439 28.738 -0.055 0.000 0.896 92 Q HN 0.336 nan 8.270 nan 0.000 0.428 93 L N -0.060 121.142 121.223 -0.035 0.000 2.141 93 L HA -0.120 4.222 4.340 0.004 0.000 0.209 93 L C 2.232 179.141 176.870 0.065 0.000 1.094 93 L CA 1.249 56.105 54.840 0.028 0.000 0.763 93 L CB -0.698 41.390 42.059 0.049 0.000 0.908 93 L HN 0.216 nan 8.230 nan 0.000 0.437 94 V N -4.143 115.797 119.914 0.043 0.000 3.608 94 V HA 0.191 4.313 4.120 0.004 0.000 0.269 94 V C 0.737 176.797 176.094 -0.056 0.000 1.245 94 V CA 0.531 62.852 62.300 0.035 0.000 1.138 94 V CB -0.397 31.474 31.823 0.080 0.000 0.841 94 V HN 0.479 nan 8.190 nan 0.000 0.451 95 D N 1.305 121.662 120.400 -0.070 0.000 2.716 95 D HA -0.202 4.440 4.640 0.004 0.000 0.239 95 D C 0.246 176.463 176.300 -0.138 0.000 1.125 95 D CA 1.543 55.495 54.000 -0.081 0.000 0.681 95 D CB -0.789 39.982 40.800 -0.049 0.000 1.070 95 D HN 1.015 nan 8.370 nan 0.000 0.432 96 R N -2.633 117.747 120.500 -0.199 0.000 2.766 96 R HA 0.668 5.010 4.340 0.004 0.000 0.270 96 R C -1.192 174.958 176.300 -0.249 0.000 1.035 96 R CA -0.993 54.950 56.100 -0.263 0.000 0.911 96 R CB 0.620 30.653 30.300 -0.444 0.000 1.243 96 R HN -0.068 nan 8.270 nan 0.000 0.460 97 T N 2.227 116.648 114.554 -0.223 0.000 2.794 97 T HA 0.363 4.716 4.350 0.004 0.000 0.304 97 T C 0.220 174.832 174.700 -0.146 0.000 0.973 97 T CA -0.370 61.637 62.100 -0.154 0.000 0.972 97 T CB -0.233 68.574 68.868 -0.102 0.000 0.952 97 T HN 0.277 nan 8.240 nan 0.000 0.509 98 I N 3.830 124.324 120.570 -0.127 0.000 2.337 98 I HA 0.139 4.311 4.170 0.004 0.000 0.291 98 I C 0.884 177.005 176.117 0.007 0.000 1.046 98 I CA -0.644 60.636 61.300 -0.034 0.000 1.324 98 I CB 0.466 38.450 38.000 -0.027 0.000 1.409 98 I HN 0.447 nan 8.210 nan 0.000 0.494 99 N N 9.790 128.523 118.700 0.056 0.000 2.427 99 N HA 0.041 4.783 4.740 0.004 0.000 0.269 99 N C -1.419 174.122 175.510 0.051 0.000 1.235 99 N CA -1.427 51.653 53.050 0.049 0.000 0.934 99 N CB 1.127 39.654 38.487 0.067 0.000 1.121 99 N HN 0.348 nan 8.380 nan 0.000 0.480 100 P HA -0.139 nan 4.420 nan 0.000 0.222 100 P C 1.252 178.581 177.300 0.049 0.000 1.147 100 P CA 1.021 64.133 63.100 0.020 0.000 0.790 100 P CB 0.392 32.090 31.700 -0.004 0.000 0.780 101 M N -0.532 119.102 119.600 0.058 0.000 2.299 101 M HA 0.008 4.490 4.480 0.004 0.000 0.264 101 M C 1.967 178.325 176.300 0.096 0.000 1.095 101 M CA 2.116 57.466 55.300 0.083 0.000 1.165 101 M CB -1.682 30.961 32.600 0.071 0.000 1.349 101 M HN 0.071 nan 8.290 nan 0.000 0.446 102 T N -3.401 111.197 114.554 0.073 0.000 2.990 102 T HA 0.176 4.529 4.350 0.004 0.000 0.249 102 T C 1.118 175.840 174.700 0.037 0.000 1.039 102 T CA 0.184 62.314 62.100 0.050 0.000 1.036 102 T CB 0.059 68.961 68.868 0.057 0.000 0.994 102 T HN 0.320 nan 8.240 nan 0.000 0.489 103 E N 0.689 120.938 120.200 0.080 0.000 2.558 103 E HA 0.428 4.780 4.350 0.004 0.000 0.205 103 E C -0.894 175.789 176.600 0.138 0.000 1.006 103 E CA -0.215 56.259 56.400 0.122 0.000 0.961 103 E CB 1.262 31.110 29.700 0.246 0.000 1.044 103 E HN 0.239 nan 8.360 nan 0.000 0.465 104 V N 1.548 121.515 119.914 0.088 0.000 2.808 104 V HA 0.374 4.496 4.120 0.004 0.000 0.308 104 V C -1.379 174.751 176.094 0.060 0.000 1.099 104 V CA -0.965 61.398 62.300 0.105 0.000 0.920 104 V CB 2.383 34.252 31.823 0.077 0.000 1.014 104 V HN 0.041 nan 8.190 nan 0.000 0.425 105 L N 5.226 126.489 121.223 0.068 0.000 2.404 105 L HA 0.698 5.041 4.340 0.004 0.000 0.272 105 L C -0.573 176.349 176.870 0.088 0.000 0.980 105 L CA -0.117 54.726 54.840 0.004 0.000 0.836 105 L CB 1.945 43.940 42.059 -0.105 0.000 1.238 105 L HN 0.462 nan 8.230 nan 0.000 0.408 106 V N 3.809 123.777 119.914 0.091 0.000 2.583 106 V HA 0.658 4.780 4.120 0.004 0.000 0.287 106 V C 0.546 176.676 176.094 0.059 0.000 1.051 106 V CA 0.189 62.594 62.300 0.174 0.000 1.010 106 V CB 1.223 33.185 31.823 0.232 0.000 0.988 106 V HN 0.946 nan 8.190 nan 0.000 0.478 107 T N 0.711 115.365 114.554 0.168 0.000 2.838 107 T HA 0.550 4.903 4.350 0.004 0.000 0.292 107 T C -0.618 174.216 174.700 0.224 0.000 1.113 107 T CA -0.775 61.438 62.100 0.189 0.000 1.008 107 T CB 1.589 70.552 68.868 0.158 0.000 1.259 107 T HN 0.174 nan 8.240 nan 0.000 0.520 108 V N 2.257 122.311 119.914 0.233 0.000 2.287 108 V HA 0.554 4.676 4.120 0.004 0.000 0.246 108 V C 1.354 177.547 176.094 0.165 0.000 1.165 108 V CA 0.853 63.265 62.300 0.185 0.000 1.088 108 V CB -0.997 30.918 31.823 0.153 0.000 1.242 108 V HN 1.501 nan 8.190 nan 0.000 0.497 109 G N 4.323 113.210 108.800 0.147 0.000 2.855 109 G HA2 0.052 4.014 3.960 0.004 0.000 0.352 109 G HA3 0.052 4.014 3.960 0.004 0.000 0.352 109 G C 0.713 175.640 174.900 0.045 0.000 1.415 109 G CA -0.096 45.067 45.100 0.104 0.000 0.871 109 G HN 1.235 nan 8.290 nan 0.000 0.543 110 A N -0.943 121.847 122.820 -0.049 0.000 2.216 110 A HA 0.216 4.538 4.320 0.004 0.000 0.214 110 A C 1.858 179.456 177.584 0.023 0.000 1.160 110 A CA 2.213 54.185 52.037 -0.108 0.000 0.725 110 A CB -0.304 18.540 19.000 -0.259 0.000 0.784 110 A HN 0.965 nan 8.150 nan 0.000 0.472 111 Y N -0.339 119.985 120.300 0.041 0.000 2.200 111 Y HA -0.148 4.403 4.550 0.002 0.000 0.290 111 Y C 2.571 178.578 175.900 0.179 0.000 1.137 111 Y CA 2.059 60.243 58.100 0.140 0.000 1.163 111 Y CB 0.165 38.702 38.460 0.128 0.000 0.988 111 Y HN 0.411 nan 8.280 nan 0.000 0.518 112 E N -0.464 119.929 120.200 0.321 0.000 2.158 112 E HA -0.125 4.227 4.350 0.004 0.000 0.191 112 E C 2.238 178.997 176.600 0.264 0.000 0.982 112 E CA 0.685 57.269 56.400 0.306 0.000 0.823 112 E CB -0.026 29.830 29.700 0.261 0.000 0.766 112 E HN 0.461 nan 8.360 nan 0.000 0.468 113 A N 1.068 123.982 122.820 0.157 0.000 1.933 113 A HA -0.156 4.166 4.320 0.004 0.000 0.218 113 A C 2.176 179.805 177.584 0.075 0.000 1.175 113 A CA 0.996 53.081 52.037 0.080 0.000 0.628 113 A CB -0.552 18.439 19.000 -0.015 0.000 0.814 113 A HN 0.233 nan 8.150 nan 0.000 0.444 114 L N -2.459 118.822 121.223 0.097 0.000 2.093 114 L HA -0.147 4.195 4.340 0.004 0.000 0.208 114 L C 2.526 179.482 176.870 0.143 0.000 1.085 114 L CA 1.518 56.416 54.840 0.097 0.000 0.755 114 L CB -0.577 41.565 42.059 0.138 0.000 0.904 114 L HN 0.564 nan 8.230 nan 0.000 0.435 115 Y N 0.568 120.932 120.300 0.107 0.000 2.145 115 Y HA -0.258 4.293 4.550 0.001 0.000 0.286 115 Y C 2.460 178.412 175.900 0.086 0.000 1.145 115 Y CA 1.418 59.590 58.100 0.121 0.000 1.148 115 Y CB -0.161 38.404 38.460 0.174 0.000 0.981 115 Y HN 0.097 nan 8.280 nan 0.000 0.507 116 A N -1.090 121.823 122.820 0.156 0.000 1.968 116 A HA -0.100 4.222 4.320 0.004 0.000 0.217 116 A C 2.173 179.735 177.584 -0.037 0.000 1.169 116 A CA 1.882 53.960 52.037 0.068 0.000 0.638 116 A CB -1.151 17.946 19.000 0.161 0.000 0.812 116 A HN 0.489 nan 8.150 nan 0.000 0.446 117 T N 0.567 115.114 114.554 -0.011 0.000 2.674 117 T HA -0.104 4.248 4.350 0.004 0.000 0.265 117 T C 1.814 176.499 174.700 -0.025 0.000 1.039 117 T CA 1.621 63.721 62.100 -0.001 0.000 1.150 117 T CB -0.399 68.458 68.868 -0.019 0.000 0.864 117 T HN 0.428 nan 8.240 nan 0.000 0.427 118 I N 0.856 121.375 120.570 -0.084 0.000 2.202 118 I HA -0.156 4.016 4.170 0.004 0.000 0.242 118 I C 2.881 178.890 176.117 -0.180 0.000 1.091 118 I CA 1.105 62.333 61.300 -0.119 0.000 1.368 118 I CB -0.371 37.565 38.000 -0.107 0.000 1.058 118 I HN 0.177 nan 8.210 nan 0.000 0.410 119 Q N 0.456 120.078 119.800 -0.297 0.000 2.230 119 Q HA -0.058 4.285 4.340 0.004 0.000 0.202 119 Q C 2.228 178.094 176.000 -0.224 0.000 0.963 119 Q CA 1.476 57.091 55.803 -0.313 0.000 0.866 119 Q CB -0.286 28.157 28.738 -0.491 0.000 0.931 119 Q HN 0.592 nan 8.270 nan 0.000 0.452 120 G N -1.114 107.548 108.800 -0.231 0.000 2.712 120 G HA2 -0.127 3.836 3.960 0.004 0.000 0.212 120 G HA3 -0.127 3.836 3.960 0.004 0.000 0.212 120 G C 0.982 175.560 174.900 -0.535 0.000 1.142 120 G CA 0.202 45.100 45.100 -0.337 0.000 0.789 120 G HN 0.317 nan 8.290 nan 0.000 0.535 121 H N -1.363 117.639 119.070 -0.113 0.000 3.398 121 H HA 0.278 4.836 4.556 0.003 0.000 0.260 121 H C -0.523 174.740 175.328 -0.109 0.000 1.189 121 H CA -0.081 55.903 56.048 -0.106 0.000 1.145 121 H CB 1.468 31.161 29.762 -0.115 0.000 1.599 121 H HN 0.057 nan 8.280 nan 0.000 0.615 122 V N 1.885 121.772 119.914 -0.046 0.000 2.409 122 V HA 0.243 4.365 4.120 0.004 0.000 0.291 122 V C -0.106 175.940 176.094 -0.080 0.000 1.020 122 V CA -0.729 61.529 62.300 -0.069 0.000 0.848 122 V CB 2.565 34.331 31.823 -0.094 0.000 0.990 122 V HN 0.102 nan 8.190 nan 0.000 0.430 123 D N 2.036 122.396 120.400 -0.066 0.000 2.449 123 D HA 0.321 4.963 4.640 0.004 0.000 0.250 123 D C -0.154 176.110 176.300 -0.060 0.000 1.050 123 D CA -0.656 53.308 54.000 -0.060 0.000 1.024 123 D CB 1.634 42.407 40.800 -0.046 0.000 1.218 123 D HN 0.455 nan 8.370 nan 0.000 0.566 124 E N 0.167 120.336 120.200 -0.051 0.000 2.729 124 E HA 0.264 4.616 4.350 0.004 0.000 0.246 124 E C 0.930 177.501 176.600 -0.048 0.000 0.984 124 E CA 0.968 57.339 56.400 -0.048 0.000 0.951 124 E CB 0.030 29.708 29.700 -0.037 0.000 0.914 124 E HN 0.736 nan 8.360 nan 0.000 0.509 125 G N 3.713 112.479 108.800 -0.057 0.000 2.199 125 G HA2 -0.246 3.716 3.960 0.004 0.000 0.254 125 G HA3 -0.246 3.716 3.960 0.004 0.000 0.254 125 G C -0.094 174.762 174.900 -0.073 0.000 0.982 125 G CA 0.042 45.106 45.100 -0.059 0.000 0.632 125 G HN 0.516 nan 8.290 nan 0.000 0.529 126 D N 1.841 122.194 120.400 -0.078 0.000 2.417 126 D HA 0.397 5.039 4.640 0.004 0.000 0.250 126 D C 0.716 176.939 176.300 -0.128 0.000 1.166 126 D CA 0.440 54.384 54.000 -0.092 0.000 0.881 126 D CB 0.645 41.396 40.800 -0.081 0.000 1.164 126 D HN 0.534 nan 8.370 nan 0.000 0.467 127 E N 0.725 120.833 120.200 -0.153 0.000 2.266 127 E HA 0.413 4.765 4.350 0.004 0.000 0.277 127 E C -0.643 175.806 176.600 -0.251 0.000 1.018 127 E CA -0.721 55.555 56.400 -0.206 0.000 0.840 127 E CB 1.766 31.331 29.700 -0.225 0.000 1.082 127 E HN 0.098 nan 8.360 nan 0.000 0.395 128 V N 4.363 124.100 119.914 -0.296 0.000 2.531 128 V HA 0.320 4.442 4.120 0.004 0.000 0.301 128 V C -0.203 175.643 176.094 -0.413 0.000 1.034 128 V CA -0.706 61.398 62.300 -0.327 0.000 0.865 128 V CB 1.522 33.173 31.823 -0.286 0.000 0.995 128 V HN 0.571 nan 8.190 nan 0.000 0.424 129 I N 5.744 126.063 120.570 -0.419 0.000 2.352 129 I HA 0.415 4.587 4.170 0.004 0.000 0.290 129 I C -0.440 175.480 176.117 -0.328 0.000 1.036 129 I CA 0.075 61.128 61.300 -0.413 0.000 1.336 129 I CB 0.756 38.477 38.000 -0.464 0.000 1.407 129 I HN 0.420 nan 8.210 nan 0.000 0.497 130 I N 7.513 127.880 120.570 -0.338 0.000 2.410 130 I HA 0.367 4.539 4.170 0.004 0.000 0.286 130 I C -0.190 175.966 176.117 0.066 0.000 1.009 130 I CA -0.553 60.627 61.300 -0.201 0.000 1.111 130 I CB 1.629 39.375 38.000 -0.422 0.000 1.262 130 I HN 0.408 nan 8.210 nan 0.000 0.443 131 I N 6.168 126.836 120.570 0.162 0.000 2.396 131 I HA 0.127 4.299 4.170 0.004 0.000 0.289 131 I C 0.483 176.847 176.117 0.413 0.000 1.056 131 I CA -0.093 61.356 61.300 0.247 0.000 1.365 131 I CB 0.332 38.441 38.000 0.181 0.000 1.407 131 I HN 0.549 nan 8.210 nan 0.000 0.509 132 E N 8.236 128.678 120.200 0.403 0.000 2.313 132 E HA 0.257 4.609 4.350 0.004 0.000 0.272 132 E C -2.251 174.419 176.600 0.116 0.000 1.038 132 E CA -1.853 54.731 56.400 0.305 0.000 0.863 132 E CB 0.622 30.528 29.700 0.344 0.000 1.060 132 E HN 0.320 nan 8.360 nan 0.000 0.402 133 P HA -0.003 nan 4.420 nan 0.000 0.271 133 P C -1.034 176.224 177.300 -0.070 0.000 1.216 133 P CA 0.135 62.895 63.100 -0.566 0.000 0.771 133 P CB 0.082 31.360 31.700 -0.703 0.000 0.864 134 F N 1.097 121.050 119.950 0.005 0.000 2.507 134 F HA 0.562 5.092 4.527 0.004 0.000 0.327 134 F C -0.069 175.728 175.800 -0.006 0.000 1.068 134 F CA -2.177 55.897 58.000 0.124 0.000 0.965 134 F CB 0.432 39.642 39.000 0.350 0.000 1.192 134 F HN 0.149 nan 8.300 nan 0.000 0.476 135 F N 4.139 123.916 119.950 -0.287 0.000 2.593 135 F HA -0.019 4.511 4.527 0.005 0.000 0.393 135 F C 1.770 177.460 175.800 -0.183 0.000 1.037 135 F CA -0.106 57.650 58.000 -0.407 0.000 1.195 135 F CB 0.515 39.107 39.000 -0.680 0.000 1.034 135 F HN 0.786 nan 8.300 nan 0.000 0.552 136 D N 4.329 124.440 120.400 -0.481 0.000 2.384 136 D HA -0.228 4.414 4.640 0.004 0.000 0.222 136 D C 1.943 178.151 176.300 -0.154 0.000 0.976 136 D CA 1.109 54.940 54.000 -0.282 0.000 0.915 136 D CB -1.053 39.480 40.800 -0.445 0.000 0.896 136 D HN 0.606 nan 8.370 nan 0.000 0.523 137 C N -1.067 117.968 119.300 -0.443 0.000 2.514 137 C HA 0.106 4.568 4.460 0.004 0.000 0.271 137 C C 2.290 177.376 174.990 0.159 0.000 1.399 137 C CA -0.464 58.502 59.018 -0.086 0.000 1.765 137 C CB -1.457 26.165 27.740 -0.197 0.000 1.893 137 C HN 0.085 nan 8.230 nan 0.000 0.531 138 Y N 2.083 122.489 120.300 0.176 0.000 2.153 138 Y HA -0.006 4.546 4.550 0.002 0.000 0.289 138 Y C 2.692 178.587 175.900 -0.009 0.000 1.127 138 Y CA 1.634 59.785 58.100 0.085 0.000 1.131 138 Y CB -1.198 37.311 38.460 0.082 0.000 0.995 138 Y HN 0.474 nan 8.280 nan 0.000 0.505 139 E N 0.429 120.708 120.200 0.132 0.000 2.038 139 E HA -0.175 4.177 4.350 0.004 0.000 0.195 139 E C -0.738 175.923 176.600 0.102 0.000 1.000 139 E CA 1.594 58.022 56.400 0.047 0.000 0.803 139 E CB -0.834 28.924 29.700 0.098 0.000 0.750 139 E HN 0.240 nan 8.360 nan 0.000 0.448 140 P HA -0.102 nan 4.420 nan 0.000 0.225 140 P C 1.424 178.792 177.300 0.112 0.000 1.156 140 P CA 1.210 64.389 63.100 0.132 0.000 0.787 140 P CB -0.114 31.690 31.700 0.173 0.000 0.802 141 M N -0.872 118.815 119.600 0.145 0.000 2.175 141 M HA -0.088 4.394 4.480 0.004 0.000 0.264 141 M C 2.056 178.360 176.300 0.007 0.000 1.063 141 M CA 1.420 56.796 55.300 0.127 0.000 1.119 141 M CB -0.711 32.000 32.600 0.185 0.000 1.377 141 M HN -0.218 nan 8.290 nan 0.000 0.415 142 V N 0.733 120.636 119.914 -0.017 0.000 2.358 142 V HA -0.262 3.861 4.120 0.004 0.000 0.246 142 V C 2.122 178.163 176.094 -0.087 0.000 1.047 142 V CA 1.748 63.999 62.300 -0.082 0.000 1.035 142 V CB -0.703 31.046 31.823 -0.123 0.000 0.658 142 V HN 0.456 nan 8.190 nan 0.000 0.452 143 K N 0.494 120.856 120.400 -0.063 0.000 2.147 143 K HA -0.080 4.242 4.320 0.004 0.000 0.205 143 K C 2.236 178.750 176.600 -0.142 0.000 1.049 143 K CA 1.391 57.631 56.287 -0.077 0.000 0.936 143 K CB -0.363 32.116 32.500 -0.035 0.000 0.722 143 K HN 0.478 nan 8.250 nan 0.000 0.446 144 A N 1.345 124.058 122.820 -0.180 0.000 1.968 144 A HA -0.001 4.322 4.320 0.004 0.000 0.217 144 A C 2.259 179.711 177.584 -0.220 0.000 1.169 144 A CA 1.508 53.342 52.037 -0.338 0.000 0.638 144 A CB -0.379 18.431 19.000 -0.318 0.000 0.812 144 A HN 0.303 nan 8.150 nan 0.000 0.446 145 A N -1.942 120.787 122.820 -0.151 0.000 2.123 145 A HA 0.404 4.726 4.320 0.004 0.000 0.214 145 A C 1.739 179.258 177.584 -0.109 0.000 1.152 145 A CA 1.350 53.307 52.037 -0.132 0.000 0.728 145 A CB -0.596 18.319 19.000 -0.141 0.000 0.814 145 A HN 1.808 nan 8.150 nan 0.000 0.464 146 G N -2.319 106.416 108.800 -0.108 0.000 2.138 146 G HA2 0.076 4.038 3.960 0.004 0.000 0.193 146 G HA3 0.076 4.038 3.960 0.004 0.000 0.193 146 G C 0.541 175.390 174.900 -0.084 0.000 0.998 146 G CA 0.101 45.149 45.100 -0.087 0.000 0.668 146 G HN 1.269 nan 8.290 nan 0.000 0.516 147 G N -0.609 108.132 108.800 -0.098 0.000 2.488 147 G HA2 0.647 4.609 3.960 0.004 0.000 0.318 147 G HA3 0.647 4.609 3.960 0.004 0.000 0.318 147 G C -0.157 174.674 174.900 -0.115 0.000 1.188 147 G CA -0.850 44.184 45.100 -0.109 0.000 0.944 147 G HN 0.423 nan 8.290 nan 0.000 0.495 148 I N 1.620 122.109 120.570 -0.136 0.000 2.330 148 I HA 0.287 4.459 4.170 0.004 0.000 0.286 148 I C -2.327 173.653 176.117 -0.228 0.000 1.025 148 I CA -3.276 57.938 61.300 -0.144 0.000 1.197 148 I CB 0.965 38.892 38.000 -0.122 0.000 1.358 148 I HN 0.120 nan 8.210 nan 0.000 0.467 149 P HA 0.242 nan 4.420 nan 0.000 0.271 149 P C -0.484 176.421 177.300 -0.659 0.000 1.220 149 P CA -0.295 62.467 63.100 -0.563 0.000 0.768 149 P CB 0.592 31.870 31.700 -0.703 0.000 0.848 150 R N 3.552 123.633 120.500 -0.698 0.000 2.337 150 R HA 0.440 4.782 4.340 0.004 0.000 0.319 150 R C -0.488 175.489 176.300 -0.539 0.000 0.954 150 R CA -0.527 55.275 56.100 -0.497 0.000 0.840 150 R CB 0.377 30.482 30.300 -0.326 0.000 1.164 150 R HN 0.375 nan 8.270 nan 0.000 0.472 151 F N 2.508 122.420 119.950 -0.064 0.000 2.377 151 F HA 0.551 5.078 4.527 0.000 0.000 0.328 151 F C 0.809 176.627 175.800 0.029 0.000 1.094 151 F CA -0.915 57.079 58.000 -0.011 0.000 1.093 151 F CB 1.207 40.238 39.000 0.052 0.000 1.214 151 F HN 0.316 nan 8.300 nan 0.000 0.518 152 I N 4.173 124.893 120.570 0.250 0.000 2.512 152 I HA 0.440 4.612 4.170 0.004 0.000 0.287 152 I C -2.820 173.433 176.117 0.227 0.000 1.069 152 I CA -2.540 58.876 61.300 0.193 0.000 1.056 152 I CB 2.277 40.347 38.000 0.116 0.000 1.229 152 I HN 0.259 nan 8.210 nan 0.000 0.429 153 P HA 0.303 nan 4.420 nan 0.000 0.279 153 P C -1.014 176.408 177.300 0.202 0.000 1.239 153 P CA -0.161 63.096 63.100 0.262 0.000 0.789 153 P CB 0.779 32.627 31.700 0.245 0.000 0.933 154 L N 3.126 124.490 121.223 0.234 0.000 2.375 154 L HA 0.419 4.762 4.340 0.004 0.000 0.271 154 L C 0.761 177.768 176.870 0.227 0.000 1.107 154 L CA -0.047 54.923 54.840 0.217 0.000 0.806 154 L CB 0.511 42.717 42.059 0.244 0.000 1.146 154 L HN 0.247 nan 8.230 nan 0.000 0.447 155 K N 3.247 123.650 120.400 0.004 0.000 2.482 155 K HA 0.431 4.753 4.320 0.004 0.000 0.251 155 K C -2.614 173.624 176.600 -0.604 0.000 0.936 155 K CA -1.717 54.377 56.287 -0.322 0.000 0.791 155 K CB 2.233 34.633 32.500 -0.167 0.000 1.213 155 K HN 0.215 nan 8.250 nan 0.000 0.428 156 P HA 0.028 nan 4.420 nan 0.000 0.271 156 P C -0.622 176.432 177.300 -0.411 0.000 1.216 156 P CA -0.217 62.301 63.100 -0.970 0.000 0.776 156 P CB 0.541 31.639 31.700 -1.002 0.000 0.881 157 N N 1.456 120.012 118.700 -0.240 0.000 2.322 157 N HA -0.007 4.736 4.740 0.004 0.000 0.194 157 N C -0.067 175.390 175.510 -0.088 0.000 1.126 157 N CA 0.059 53.031 53.050 -0.130 0.000 0.845 157 N CB -0.155 38.286 38.487 -0.076 0.000 0.976 157 N HN 0.412 nan 8.380 nan 0.000 0.475 158 K N -3.329 117.016 120.400 -0.092 0.000 2.509 158 K HA 0.548 4.870 4.320 0.004 0.000 0.266 158 K C -0.656 175.920 176.600 -0.040 0.000 0.987 158 K CA -0.968 55.290 56.287 -0.048 0.000 0.868 158 K CB 1.420 33.910 32.500 -0.017 0.000 1.421 158 K HN -0.248 nan 8.250 nan 0.000 0.444 159 T N -0.486 114.056 114.554 -0.021 0.000 2.955 159 T HA 0.269 4.621 4.350 0.004 0.000 0.251 159 T C 0.379 175.082 174.700 0.006 0.000 1.002 159 T CA 0.290 62.383 62.100 -0.013 0.000 0.970 159 T CB 0.600 69.454 68.868 -0.024 0.000 1.091 159 T HN 0.734 nan 8.240 nan 0.000 0.495 160 G N -0.515 108.290 108.800 0.009 0.000 3.042 160 G HA2 0.675 4.637 3.960 0.004 0.000 0.278 160 G HA3 0.675 4.637 3.960 0.004 0.000 0.278 160 G C -0.992 173.923 174.900 0.026 0.000 1.371 160 G CA -0.591 44.522 45.100 0.020 0.000 1.009 160 G HN 0.369 nan 8.290 nan 0.000 0.523 161 G N -1.146 107.672 108.800 0.031 0.000 2.717 161 G HA2 0.505 4.467 3.960 0.004 0.000 0.300 161 G HA3 0.505 4.467 3.960 0.004 0.000 0.300 161 G C -0.705 174.216 174.900 0.035 0.000 1.424 161 G CA -0.333 44.791 45.100 0.041 0.000 1.033 161 G HN 0.608 nan 8.290 nan 0.000 0.577 162 T N 1.675 116.253 114.554 0.040 0.000 2.816 162 T HA 0.615 4.967 4.350 0.004 0.000 0.282 162 T C 0.844 175.588 174.700 0.073 0.000 0.993 162 T CA -0.243 61.890 62.100 0.056 0.000 0.994 162 T CB 0.745 69.639 68.868 0.043 0.000 1.025 162 T HN 0.740 nan 8.240 nan 0.000 0.529 163 I N -0.937 119.696 120.570 0.105 0.000 2.947 163 I HA 0.766 4.938 4.170 0.004 0.000 0.314 163 I C -0.197 176.005 176.117 0.142 0.000 1.028 163 I CA -0.661 60.715 61.300 0.127 0.000 1.077 163 I CB 2.072 40.163 38.000 0.151 0.000 1.274 163 I HN 0.500 nan 8.210 nan 0.000 0.485 164 S N 0.997 116.788 115.700 0.150 0.000 2.638 164 S HA 0.309 4.781 4.470 0.004 0.000 0.298 164 S C 1.008 175.718 174.600 0.184 0.000 1.111 164 S CA -0.077 58.206 58.200 0.137 0.000 1.027 164 S CB 1.501 64.776 63.200 0.126 0.000 1.064 164 S HN 0.810 nan 8.310 nan 0.000 0.525 165 S N 2.674 118.423 115.700 0.081 0.000 2.507 165 S HA -0.003 4.469 4.470 0.004 0.000 0.235 165 S C 1.716 176.361 174.600 0.075 0.000 0.988 165 S CA 0.705 58.928 58.200 0.038 0.000 0.944 165 S CB -0.512 62.619 63.200 -0.115 0.000 0.762 165 S HN 0.824 nan 8.310 nan 0.000 0.526 166 A N 2.163 124.995 122.820 0.020 0.000 2.066 166 A HA -0.021 4.301 4.320 0.004 0.000 0.218 166 A C 1.743 179.382 177.584 0.091 0.000 1.157 166 A CA 1.215 53.261 52.037 0.015 0.000 0.670 166 A CB -0.471 18.528 19.000 -0.002 0.000 0.804 166 A HN 0.500 nan 8.150 nan 0.000 0.453 167 D N -1.332 119.154 120.400 0.144 0.000 2.312 167 D HA -0.078 4.565 4.640 0.004 0.000 0.211 167 D C -0.340 175.994 176.300 0.057 0.000 0.964 167 D CA 0.455 54.510 54.000 0.092 0.000 0.877 167 D CB -0.161 40.680 40.800 0.068 0.000 0.924 167 D HN 0.608 nan 8.370 nan 0.000 0.515 168 W N 1.895 123.167 121.300 -0.048 0.000 2.437 168 W HA 0.308 4.970 4.660 0.003 0.000 0.312 168 W C 0.359 176.839 176.519 -0.064 0.000 1.242 168 W CA -0.590 56.717 57.345 -0.064 0.000 1.340 168 W CB 0.393 29.788 29.460 -0.108 0.000 1.327 168 W HN -0.320 nan 8.180 nan 0.000 0.476 169 V N 1.930 121.889 119.914 0.075 0.000 3.102 169 V HA 0.645 4.767 4.120 0.004 0.000 0.312 169 V C -1.048 175.074 176.094 0.046 0.000 1.135 169 V CA -1.533 60.797 62.300 0.050 0.000 1.022 169 V CB 1.766 33.602 31.823 0.021 0.000 1.056 169 V HN 0.162 nan 8.190 nan 0.000 0.436 170 L N 1.694 122.946 121.223 0.048 0.000 2.343 170 L HA 0.559 4.901 4.340 0.004 0.000 0.275 170 L C 0.128 177.025 176.870 0.045 0.000 1.056 170 L CA 0.208 55.083 54.840 0.057 0.000 0.804 170 L CB 1.158 43.255 42.059 0.064 0.000 1.203 170 L HN 0.922 nan 8.230 nan 0.000 0.440 171 D N 2.115 122.544 120.400 0.049 0.000 2.338 171 D HA -0.004 4.638 4.640 0.004 0.000 0.255 171 D C 0.675 177.004 176.300 0.048 0.000 1.237 171 D CA 0.043 54.067 54.000 0.041 0.000 0.883 171 D CB 0.744 41.568 40.800 0.040 0.000 1.087 171 D HN 0.416 nan 8.370 nan 0.000 0.485 172 N N 3.735 122.459 118.700 0.040 0.000 2.104 172 N HA -0.166 4.576 4.740 0.004 0.000 0.190 172 N C 1.176 176.714 175.510 0.047 0.000 1.024 172 N CA 0.771 53.846 53.050 0.042 0.000 0.853 172 N CB -0.065 38.440 38.487 0.029 0.000 1.008 172 N HN 0.512 nan 8.380 nan 0.000 0.424 173 N N 1.138 119.862 118.700 0.041 0.000 2.149 173 N HA -0.179 4.563 4.740 0.004 0.000 0.188 173 N C 1.554 177.096 175.510 0.054 0.000 1.019 173 N CA 0.760 53.837 53.050 0.044 0.000 0.857 173 N CB -0.222 38.285 38.487 0.035 0.000 0.997 173 N HN 0.589 nan 8.380 nan 0.000 0.426 174 E N 0.331 120.564 120.200 0.054 0.000 2.371 174 E HA -0.067 4.285 4.350 0.004 0.000 0.194 174 E C 1.879 178.522 176.600 0.072 0.000 1.012 174 E CA 0.015 56.449 56.400 0.056 0.000 0.860 174 E CB 0.074 29.806 29.700 0.053 0.000 0.811 174 E HN 0.088 nan 8.360 nan 0.000 0.502 175 L N 1.675 122.952 121.223 0.091 0.000 2.005 175 L HA -0.128 4.215 4.340 0.004 0.000 0.207 175 L C 1.924 178.920 176.870 0.209 0.000 1.072 175 L CA 1.929 56.854 54.840 0.142 0.000 0.744 175 L CB -0.360 41.785 42.059 0.144 0.000 0.895 175 L HN 0.093 nan 8.230 nan 0.000 0.433 176 E N -0.209 120.079 120.200 0.147 0.000 2.070 176 E HA -0.281 4.071 4.350 0.004 0.000 0.197 176 E C 2.153 178.839 176.600 0.142 0.000 1.004 176 E CA 1.279 57.766 56.400 0.145 0.000 0.805 176 E CB -0.465 29.291 29.700 0.095 0.000 0.744 176 E HN 0.642 nan 8.360 nan 0.000 0.451 177 A N 0.938 123.810 122.820 0.087 0.000 1.997 177 A HA -0.208 4.114 4.320 0.004 0.000 0.221 177 A C 2.084 179.653 177.584 -0.024 0.000 1.172 177 A CA 1.314 53.372 52.037 0.036 0.000 0.645 177 A CB -0.421 18.596 19.000 0.028 0.000 0.813 177 A HN 0.120 nan 8.150 nan 0.000 0.454 178 L N -2.155 119.057 121.223 -0.018 0.000 2.313 178 L HA 0.182 4.524 4.340 0.004 0.000 0.214 178 L C 0.206 176.899 176.870 -0.295 0.000 1.119 178 L CA 0.793 55.545 54.840 -0.145 0.000 0.809 178 L CB -0.512 41.453 42.059 -0.157 0.000 0.933 178 L HN 0.313 nan 8.230 nan 0.000 0.449 179 F N 0.443 120.152 119.950 -0.402 0.000 2.445 179 F HA 0.265 4.795 4.527 0.006 0.000 0.359 179 F C 0.740 175.770 175.800 -1.284 0.000 1.101 179 F CA -0.317 57.239 58.000 -0.741 0.000 1.177 179 F CB 0.219 38.761 39.000 -0.762 0.000 1.110 179 F HN 0.202 nan 8.300 nan 0.000 0.522 180 N N 0.208 118.322 118.700 -0.977 0.000 3.418 180 N HA 0.193 4.936 4.740 0.004 0.000 0.316 180 N C 0.127 175.386 175.510 -0.418 0.000 1.601 180 N CA -0.780 51.709 53.050 -0.935 0.000 0.805 180 N CB 0.353 38.591 38.487 -0.415 0.000 1.873 180 N HN 0.256 nan 8.380 nan 0.000 0.615 181 E N -0.319 119.842 120.200 -0.066 0.000 2.418 181 E HA -0.086 4.266 4.350 0.004 0.000 0.197 181 E C 0.691 177.307 176.600 0.026 0.000 1.026 181 E CA 1.107 57.584 56.400 0.128 0.000 0.862 181 E CB -0.093 29.702 29.700 0.158 0.000 0.799 181 E HN 0.643 nan 8.360 nan 0.000 0.518 182 K N 0.680 121.042 120.400 -0.064 0.000 2.352 182 K HA 0.094 4.416 4.320 0.004 0.000 0.194 182 K C -0.021 176.510 176.600 -0.114 0.000 1.038 182 K CA 0.205 56.446 56.287 -0.076 0.000 1.023 182 K CB 0.406 32.853 32.500 -0.090 0.000 0.840 182 K HN -0.054 nan 8.250 nan 0.000 0.519 183 T N 1.530 115.984 114.554 -0.166 0.000 2.758 183 T HA -0.030 4.323 4.350 0.004 0.000 0.281 183 T C 0.771 175.392 174.700 -0.132 0.000 0.963 183 T CA 0.365 62.332 62.100 -0.223 0.000 1.201 183 T CB 0.975 69.629 68.868 -0.355 0.000 0.906 183 T HN 0.069 nan 8.240 nan 0.000 0.528 184 K N 3.262 123.577 120.400 -0.143 0.000 2.202 184 K HA 0.323 4.645 4.320 0.004 0.000 0.201 184 K C 0.520 177.048 176.600 -0.120 0.000 1.051 184 K CA 0.581 56.809 56.287 -0.099 0.000 0.977 184 K CB 0.403 32.850 32.500 -0.087 0.000 0.792 184 K HN 0.640 nan 8.250 nan 0.000 0.469 185 M N 0.925 120.420 119.600 -0.175 0.000 2.371 185 M HA 0.382 4.864 4.480 0.004 0.000 0.287 185 M C -1.908 174.245 176.300 -0.245 0.000 1.149 185 M CA -0.847 54.339 55.300 -0.189 0.000 0.929 185 M CB 1.869 34.362 32.600 -0.179 0.000 1.683 185 M HN 0.084 nan 8.290 nan 0.000 0.470 186 I N 5.303 125.751 120.570 -0.203 0.000 2.465 186 I HA 0.550 4.722 4.170 0.004 0.000 0.291 186 I C -1.566 174.435 176.117 -0.194 0.000 1.014 186 I CA -0.798 60.374 61.300 -0.213 0.000 1.093 186 I CB 1.536 39.452 38.000 -0.140 0.000 1.267 186 I HN 0.724 nan 8.210 nan 0.000 0.431 187 I N 8.482 128.909 120.570 -0.239 0.000 2.330 187 I HA 0.363 4.536 4.170 0.004 0.000 0.289 187 I C -0.159 175.841 176.117 -0.195 0.000 1.001 187 I CA -0.620 60.503 61.300 -0.295 0.000 1.193 187 I CB 1.122 38.800 38.000 -0.536 0.000 1.345 187 I HN 0.456 nan 8.210 nan 0.000 0.461 188 I N 3.116 123.610 120.570 -0.127 0.000 2.437 188 I HA 0.515 4.688 4.170 0.004 0.000 0.298 188 I C -0.501 175.612 176.117 -0.006 0.000 0.984 188 I CA -0.411 60.873 61.300 -0.026 0.000 1.214 188 I CB 1.674 39.673 38.000 -0.002 0.000 1.365 188 I HN 0.614 nan 8.210 nan 0.000 0.469 189 N N 3.694 122.458 118.700 0.107 0.000 2.491 189 N HA 0.337 5.080 4.740 0.004 0.000 0.274 189 N C -1.550 174.051 175.510 0.152 0.000 1.023 189 N CA -0.110 53.012 53.050 0.121 0.000 0.902 189 N CB 1.626 40.222 38.487 0.182 0.000 1.267 189 N HN 0.861 nan 8.380 nan 0.000 0.503 190 T N 3.361 117.982 114.554 0.110 0.000 3.071 190 T HA 0.413 4.765 4.350 0.004 0.000 0.311 190 T C -2.940 171.868 174.700 0.180 0.000 1.042 190 T CA -1.223 60.958 62.100 0.134 0.000 1.028 190 T CB 1.554 70.474 68.868 0.087 0.000 1.068 190 T HN 0.273 nan 8.240 nan 0.000 0.451 191 P HA 0.131 nan 4.420 nan 0.000 0.267 191 P C -0.724 176.661 177.300 0.143 0.000 1.200 191 P CA -0.193 62.970 63.100 0.104 0.000 0.772 191 P CB 0.260 31.965 31.700 0.008 0.000 0.855 192 H N 2.974 122.040 119.070 -0.006 0.000 2.525 192 H HA 0.261 4.819 4.556 0.003 0.000 0.339 192 H C -0.547 174.738 175.328 -0.072 0.000 1.109 192 H CA -0.148 55.886 56.048 -0.022 0.000 1.352 192 H CB 0.734 30.453 29.762 -0.071 0.000 1.461 192 H HN 0.253 nan 8.280 nan 0.000 0.533 193 N N 5.105 123.445 118.700 -0.600 0.000 2.372 193 N HA 0.200 4.942 4.740 0.004 0.000 0.285 193 N C -2.247 172.700 175.510 -0.938 0.000 1.008 193 N CA -2.259 50.472 53.050 -0.532 0.000 0.880 193 N CB 1.963 40.279 38.487 -0.285 0.000 1.239 193 N HN 0.357 nan 8.380 nan 0.000 0.484 194 P HA 0.151 nan 4.420 nan 0.000 0.267 194 P C 0.950 178.107 177.300 -0.239 0.000 1.289 194 P CA 0.262 63.024 63.100 -0.564 0.000 0.866 194 P CB 0.676 31.962 31.700 -0.690 0.000 1.309 195 L N -0.966 120.195 121.223 -0.103 0.000 2.131 195 L HA 0.212 4.554 4.340 0.004 0.000 0.206 195 L C 1.864 178.656 176.870 -0.130 0.000 1.087 195 L CA 1.388 56.076 54.840 -0.253 0.000 0.767 195 L CB -1.153 40.570 42.059 -0.559 0.000 0.917 195 L HN 0.113 nan 8.230 nan 0.000 0.441 196 G N 0.149 108.931 108.800 -0.030 0.000 2.163 196 G HA2 -0.268 3.694 3.960 0.004 0.000 0.213 196 G HA3 -0.268 3.694 3.960 0.004 0.000 0.213 196 G C 0.294 175.164 174.900 -0.049 0.000 0.991 196 G CA -0.153 44.932 45.100 -0.025 0.000 0.653 196 G HN 0.247 nan 8.290 nan 0.000 0.518 197 K N 1.231 121.596 120.400 -0.059 0.000 2.402 197 K HA 0.417 4.739 4.320 0.004 0.000 0.285 197 K C 0.867 177.439 176.600 -0.046 0.000 1.054 197 K CA 0.190 56.418 56.287 -0.099 0.000 1.001 197 K CB 0.533 32.934 32.500 -0.165 0.000 0.946 197 K HN 0.673 nan 8.250 nan 0.000 0.473 198 V N 3.298 123.152 119.914 -0.100 0.000 2.383 198 V HA 0.343 4.465 4.120 0.004 0.000 0.275 198 V C 0.095 176.164 176.094 -0.042 0.000 1.036 198 V CA -0.878 61.395 62.300 -0.046 0.000 0.889 198 V CB 1.023 32.828 31.823 -0.031 0.000 0.985 198 V HN 0.728 nan 8.190 nan 0.000 0.459 199 M N 5.026 124.618 119.600 -0.013 0.000 2.217 199 M HA 0.269 4.751 4.480 0.004 0.000 0.352 199 M C 0.334 176.630 176.300 -0.007 0.000 1.376 199 M CA -0.034 55.260 55.300 -0.011 0.000 1.107 199 M CB 0.393 32.991 32.600 -0.004 0.000 1.723 199 M HN 1.016 nan 8.290 nan 0.000 0.461 200 D N 1.960 122.367 120.400 0.010 0.000 2.447 200 D HA 0.125 4.767 4.640 0.004 0.000 0.265 200 D C 0.891 177.199 176.300 0.012 0.000 1.250 200 D CA -0.421 53.595 54.000 0.026 0.000 1.046 200 D CB 0.602 41.433 40.800 0.052 0.000 1.095 200 D HN 0.511 nan 8.370 nan 0.000 0.555 201 R N -0.755 119.755 120.500 0.017 0.000 2.081 201 R HA -0.112 4.230 4.340 0.004 0.000 0.235 201 R C 2.124 178.429 176.300 0.008 0.000 1.131 201 R CA 1.378 57.483 56.100 0.009 0.000 0.960 201 R CB -0.623 29.683 30.300 0.011 0.000 0.856 201 R HN 0.590 nan 8.270 nan 0.000 0.436 202 A N 1.039 123.868 122.820 0.014 0.000 1.908 202 A HA -0.223 4.099 4.320 0.004 0.000 0.218 202 A C 1.892 179.483 177.584 0.010 0.000 1.181 202 A CA 1.761 53.805 52.037 0.012 0.000 0.627 202 A CB -0.461 18.549 19.000 0.017 0.000 0.818 202 A HN 0.475 nan 8.150 nan 0.000 0.445 203 E N -0.365 119.843 120.200 0.014 0.000 2.077 203 E HA -0.135 4.217 4.350 0.004 0.000 0.193 203 E C 1.976 178.583 176.600 0.011 0.000 0.989 203 E CA 1.246 57.655 56.400 0.015 0.000 0.800 203 E CB -0.272 29.437 29.700 0.016 0.000 0.746 203 E HN 0.637 nan 8.360 nan 0.000 0.452 204 L N 0.906 122.131 121.223 0.003 0.000 2.072 204 L HA -0.141 4.201 4.340 0.004 0.000 0.205 204 L C 2.361 179.229 176.870 -0.002 0.000 1.079 204 L CA 0.981 55.820 54.840 -0.002 0.000 0.752 204 L CB -0.302 41.748 42.059 -0.015 0.000 0.906 204 L HN 0.084 nan 8.230 nan 0.000 0.436 205 E N -0.133 120.065 120.200 -0.003 0.000 2.118 205 E HA -0.222 4.130 4.350 0.004 0.000 0.195 205 E C 2.309 178.900 176.600 -0.016 0.000 0.992 205 E CA 1.450 57.845 56.400 -0.008 0.000 0.804 205 E CB -0.135 29.562 29.700 -0.006 0.000 0.741 205 E HN 0.279 nan 8.360 nan 0.000 0.458 206 V N 0.853 120.762 119.914 -0.010 0.000 2.287 206 V HA -0.251 3.871 4.120 0.004 0.000 0.248 206 V C 2.384 178.458 176.094 -0.033 0.000 1.053 206 V CA 1.459 63.748 62.300 -0.017 0.000 1.027 206 V CB -0.334 31.489 31.823 0.001 0.000 0.646 206 V HN 0.126 nan 8.190 nan 0.000 0.447 207 V N 0.259 120.172 119.914 -0.001 0.000 2.295 207 V HA -0.264 3.858 4.120 0.004 0.000 0.246 207 V C 2.721 178.806 176.094 -0.015 0.000 1.049 207 V CA 2.012 64.323 62.300 0.018 0.000 1.024 207 V CB -1.324 30.535 31.823 0.060 0.000 0.648 207 V HN 0.562 nan 8.190 nan 0.000 0.447 208 A N 0.555 123.367 122.820 -0.013 0.000 1.917 208 A HA -0.284 4.038 4.320 0.004 0.000 0.219 208 A C 2.081 179.641 177.584 -0.041 0.000 1.182 208 A CA 2.388 54.415 52.037 -0.017 0.000 0.633 208 A CB -0.726 18.268 19.000 -0.009 0.000 0.819 208 A HN 0.605 nan 8.150 nan 0.000 0.448 209 N N -0.395 118.269 118.700 -0.061 0.000 2.171 209 N HA -0.068 4.674 4.740 0.004 0.000 0.184 209 N C 1.440 176.876 175.510 -0.124 0.000 1.021 209 N CA 1.153 54.156 53.050 -0.078 0.000 0.854 209 N CB -0.490 37.954 38.487 -0.073 0.000 0.994 209 N HN 0.313 nan 8.380 nan 0.000 0.426 210 L N 0.609 121.707 121.223 -0.210 0.000 2.131 210 L HA -0.096 4.246 4.340 0.004 0.000 0.210 210 L C 2.326 179.010 176.870 -0.309 0.000 1.092 210 L CA 0.983 55.570 54.840 -0.421 0.000 0.759 210 L CB -0.792 40.683 42.059 -0.973 0.000 0.903 210 L HN 0.196 nan 8.230 nan 0.000 0.435 211 C N -0.977 118.256 119.300 -0.111 0.000 2.457 211 C HA -0.104 4.358 4.460 0.004 0.000 0.278 211 C C 2.687 177.707 174.990 0.051 0.000 1.309 211 C CA 0.307 59.376 59.018 0.085 0.000 1.735 211 C CB -0.562 27.225 27.740 0.078 0.000 1.992 211 C HN 0.474 nan 8.230 nan 0.000 0.493 212 K N 0.977 121.370 120.400 -0.011 0.000 2.097 212 K HA -0.158 4.165 4.320 0.004 0.000 0.205 212 K C 2.161 178.732 176.600 -0.049 0.000 1.050 212 K CA 1.077 57.350 56.287 -0.023 0.000 0.938 212 K CB -0.187 32.293 32.500 -0.034 0.000 0.718 212 K HN 0.451 nan 8.250 nan 0.000 0.442 213 K N -0.100 120.246 120.400 -0.090 0.000 2.097 213 K HA -0.146 4.176 4.320 0.004 0.000 0.205 213 K C 0.956 177.404 176.600 -0.253 0.000 1.050 213 K CA 1.300 57.457 56.287 -0.217 0.000 0.938 213 K CB 0.056 32.378 32.500 -0.297 0.000 0.718 213 K HN 0.197 nan 8.250 nan 0.000 0.442 214 W N 0.959 122.235 121.300 -0.041 0.000 3.239 214 W HA 0.210 4.873 4.660 0.006 0.000 0.348 214 W C -0.087 176.457 176.519 0.041 0.000 1.183 214 W CA -0.453 56.913 57.345 0.035 0.000 1.819 214 W CB 0.170 29.717 29.460 0.146 0.000 1.091 214 W HN 0.184 nan 8.180 nan 0.000 0.629 215 N N 0.714 119.521 118.700 0.178 0.000 2.727 215 N HA -0.179 4.563 4.740 0.004 0.000 0.251 215 N C -1.023 174.554 175.510 0.111 0.000 1.040 215 N CA 0.594 53.706 53.050 0.104 0.000 0.712 215 N CB -1.337 37.193 38.487 0.071 0.000 0.912 215 N HN -0.053 nan 8.380 nan 0.000 0.545 216 V N 0.645 120.645 119.914 0.144 0.000 2.966 216 V HA 0.582 4.704 4.120 0.004 0.000 0.317 216 V C 0.507 176.610 176.094 0.015 0.000 1.070 216 V CA -1.005 61.361 62.300 0.109 0.000 1.008 216 V CB 1.679 33.649 31.823 0.245 0.000 1.070 216 V HN 0.325 nan 8.190 nan 0.000 0.457 217 L N 3.260 124.447 121.223 -0.060 0.000 2.264 217 L HA 0.516 4.858 4.340 0.004 0.000 0.289 217 L C -0.340 176.451 176.870 -0.132 0.000 1.044 217 L CA 0.098 54.853 54.840 -0.141 0.000 0.807 217 L CB 0.784 42.697 42.059 -0.243 0.000 1.192 217 L HN 0.789 nan 8.230 nan 0.000 0.425 218 C N 6.330 125.554 119.300 -0.127 0.000 2.246 218 C HA 0.570 5.033 4.460 0.004 0.000 0.329 218 C C 0.032 174.917 174.990 -0.174 0.000 1.221 218 C CA -0.656 58.291 59.018 -0.118 0.000 1.697 218 C CB -0.363 27.334 27.740 -0.071 0.000 2.312 218 C HN 0.637 nan 8.230 nan 0.000 0.509 219 V N 6.796 126.597 119.914 -0.188 0.000 2.368 219 V HA 0.262 4.384 4.120 0.004 0.000 0.266 219 V C 0.608 176.584 176.094 -0.197 0.000 1.045 219 V CA 0.331 62.503 62.300 -0.212 0.000 0.899 219 V CB 1.205 32.894 31.823 -0.225 0.000 1.006 219 V HN 0.910 nan 8.190 nan 0.000 0.470 220 S N 3.697 119.282 115.700 -0.191 0.000 2.423 220 S HA 0.212 4.684 4.470 0.004 0.000 0.317 220 S C -0.325 174.183 174.600 -0.153 0.000 1.065 220 S CA -0.671 57.441 58.200 -0.148 0.000 1.111 220 S CB 0.277 63.401 63.200 -0.126 0.000 0.968 220 S HN 0.814 nan 8.310 nan 0.000 0.474 221 D N 4.026 124.351 120.400 -0.124 0.000 2.393 221 D HA 0.162 4.805 4.640 0.004 0.000 0.232 221 D C 0.068 176.300 176.300 -0.112 0.000 1.192 221 D CA -0.054 53.871 54.000 -0.125 0.000 0.882 221 D CB 0.576 41.345 40.800 -0.052 0.000 1.038 221 D HN 0.605 nan 8.370 nan 0.000 0.499 222 E N 2.709 122.822 120.200 -0.145 0.000 2.815 222 E HA 0.043 4.395 4.350 0.004 0.000 0.211 222 E C 1.772 178.219 176.600 -0.256 0.000 1.004 222 E CA -0.116 56.218 56.400 -0.109 0.000 1.173 222 E CB 0.791 30.507 29.700 0.026 0.000 1.163 222 E HN 0.427 nan 8.360 nan 0.000 0.449 223 V N -1.477 118.191 119.914 -0.409 0.000 2.453 223 V HA -0.280 3.842 4.120 0.004 0.000 0.252 223 V C 1.280 177.036 176.094 -0.563 0.000 1.068 223 V CA 1.458 63.420 62.300 -0.563 0.000 1.070 223 V CB -0.781 30.567 31.823 -0.792 0.000 0.664 223 V HN 0.335 nan 8.190 nan 0.000 0.461 224 Y N 2.275 122.404 120.300 -0.285 0.000 2.532 224 Y HA 0.279 4.831 4.550 0.003 0.000 0.283 224 Y C 2.256 177.909 175.900 -0.412 0.000 1.181 224 Y CA -0.254 57.638 58.100 -0.347 0.000 1.256 224 Y CB -1.069 37.158 38.460 -0.389 0.000 1.112 224 Y HN 0.539 nan 8.280 nan 0.000 0.521 225 E N -0.389 119.530 120.200 -0.470 0.000 2.233 225 E HA -0.272 4.080 4.350 0.004 0.000 0.199 225 E C 0.546 176.706 176.600 -0.735 0.000 1.004 225 E CA 1.861 57.669 56.400 -0.987 0.000 0.819 225 E CB -0.441 28.625 29.700 -1.057 0.000 0.738 225 E HN 0.549 nan 8.360 nan 0.000 0.478 226 H N -0.538 118.354 119.070 -0.298 0.000 2.551 226 H HA 0.287 4.845 4.556 0.004 0.000 0.271 226 H C 0.724 175.910 175.328 -0.236 0.000 0.984 226 H CA 0.239 56.152 56.048 -0.225 0.000 1.164 226 H CB 0.320 29.956 29.762 -0.208 0.000 1.437 226 H HN 0.243 nan 8.280 nan 0.000 0.550 227 M N 1.163 120.632 119.600 -0.218 0.000 2.771 227 M HA 0.174 4.656 4.480 0.004 0.000 0.341 227 M C -0.311 175.631 176.300 -0.596 0.000 1.226 227 M CA -0.146 54.914 55.300 -0.400 0.000 0.955 227 M CB 1.102 33.423 32.600 -0.465 0.000 1.318 227 M HN -0.186 nan 8.290 nan 0.000 0.514 228 V N 1.296 120.999 119.914 -0.351 0.000 2.432 228 V HA 0.253 4.375 4.120 0.004 0.000 0.271 228 V C -0.018 175.956 176.094 -0.200 0.000 1.046 228 V CA -0.323 61.822 62.300 -0.259 0.000 0.945 228 V CB 0.090 31.914 31.823 0.001 0.000 0.992 228 V HN 0.248 nan 8.190 nan 0.000 0.471 229 F N 2.495 122.546 119.950 0.168 0.000 2.429 229 F HA 0.275 4.805 4.527 0.004 0.000 0.348 229 F C 1.154 177.066 175.800 0.186 0.000 1.109 229 F CA -0.626 57.479 58.000 0.175 0.000 1.232 229 F CB 0.408 39.521 39.000 0.189 0.000 1.157 229 F HN 0.422 nan 8.300 nan 0.000 0.564 230 E N 3.837 124.191 120.200 0.256 0.000 2.502 230 E HA -0.030 4.322 4.350 0.004 0.000 0.261 230 E C -1.605 174.937 176.600 -0.097 0.000 0.974 230 E CA -0.949 55.489 56.400 0.064 0.000 0.936 230 E CB 0.254 29.979 29.700 0.042 0.000 0.926 230 E HN 0.328 nan 8.360 nan 0.000 0.459 231 P HA 0.156 nan 4.420 nan 0.000 0.269 231 P C -0.270 176.845 177.300 -0.308 0.000 1.478 231 P CA -0.138 62.771 63.100 -0.318 0.000 1.045 231 P CB 0.092 31.595 31.700 -0.330 0.000 1.512 232 F N 0.798 120.800 119.950 0.086 0.000 2.435 232 F HA 0.369 4.898 4.527 0.004 0.000 0.316 232 F C 1.253 177.088 175.800 0.059 0.000 1.220 232 F CA -0.062 57.980 58.000 0.071 0.000 1.241 232 F CB 0.577 39.627 39.000 0.083 0.000 1.234 232 F HN -0.160 nan 8.300 nan 0.000 0.569 233 E N -0.590 119.768 120.200 0.263 0.000 2.314 233 E HA 0.155 4.507 4.350 0.004 0.000 0.272 233 E C -1.713 174.972 176.600 0.141 0.000 0.884 233 E CA -0.982 55.514 56.400 0.160 0.000 0.753 233 E CB 1.307 31.072 29.700 0.108 0.000 1.213 233 E HN 0.635 nan 8.360 nan 0.000 0.432 234 H N 3.811 122.908 119.070 0.044 0.000 2.955 234 H HA 0.302 4.860 4.556 0.003 0.000 0.290 234 H C -0.795 174.551 175.328 0.030 0.000 1.047 234 H CA 0.457 56.514 56.048 0.016 0.000 1.484 234 H CB 0.052 29.797 29.762 -0.027 0.000 1.501 234 H HN 0.312 nan 8.280 nan 0.000 0.521 235 I N 5.781 126.091 120.570 -0.434 0.000 2.436 235 I HA 0.324 4.497 4.170 0.004 0.000 0.289 235 I C -0.131 175.733 176.117 -0.421 0.000 1.010 235 I CA -0.734 60.391 61.300 -0.292 0.000 1.098 235 I CB 1.673 39.601 38.000 -0.121 0.000 1.266 235 I HN 0.512 nan 8.210 nan 0.000 0.434 236 R N 5.124 125.496 120.500 -0.212 0.000 2.234 236 R HA 0.332 4.674 4.340 0.004 0.000 0.324 236 R C 1.119 177.416 176.300 -0.004 0.000 1.054 236 R CA -0.316 55.745 56.100 -0.064 0.000 0.912 236 R CB 1.277 31.658 30.300 0.135 0.000 1.030 236 R HN 0.700 nan 8.270 nan 0.000 0.455 237 I N 2.901 123.462 120.570 -0.015 0.000 2.454 237 I HA -0.295 3.878 4.170 0.004 0.000 0.254 237 I C 2.004 178.148 176.117 0.045 0.000 1.156 237 I CA 1.220 62.520 61.300 -0.000 0.000 1.433 237 I CB 0.134 38.121 38.000 -0.022 0.000 1.082 237 I HN 0.802 nan 8.210 nan 0.000 0.432 238 C N -0.795 118.559 119.300 0.090 0.000 2.466 238 C HA 0.027 4.489 4.460 0.004 0.000 0.283 238 C C 2.588 177.723 174.990 0.242 0.000 1.472 238 C CA 0.578 59.705 59.018 0.182 0.000 1.765 238 C CB -2.488 25.424 27.740 0.287 0.000 1.724 238 C HN 0.645 nan 8.230 nan 0.000 0.560 239 T N -1.875 112.773 114.554 0.156 0.000 3.065 239 T HA 0.288 4.640 4.350 0.004 0.000 0.252 239 T C 0.583 175.328 174.700 0.075 0.000 1.099 239 T CA -0.049 62.121 62.100 0.116 0.000 1.063 239 T CB -0.221 68.697 68.868 0.083 0.000 0.948 239 T HN 0.571 nan 8.240 nan 0.000 0.506 240 L N 1.373 122.635 121.223 0.066 0.000 2.472 240 L HA 0.369 4.711 4.340 0.004 0.000 0.260 240 L C -2.289 174.613 176.870 0.053 0.000 1.209 240 L CA -2.253 52.613 54.840 0.043 0.000 0.817 240 L CB -0.027 42.048 42.059 0.027 0.000 1.106 240 L HN -0.056 nan 8.230 nan 0.000 0.479 241 P HA 0.119 nan 4.420 nan 0.000 0.276 241 P C 0.513 177.834 177.300 0.036 0.000 1.253 241 P CA 0.475 63.595 63.100 0.032 0.000 0.766 241 P CB 0.927 32.636 31.700 0.015 0.000 0.845 242 G N 3.364 112.197 108.800 0.055 0.000 2.162 242 G HA2 -0.320 3.642 3.960 0.004 0.000 0.260 242 G HA3 -0.320 3.642 3.960 0.004 0.000 0.260 242 G C 0.915 175.851 174.900 0.060 0.000 0.976 242 G CA 0.065 45.197 45.100 0.053 0.000 0.655 242 G HN 0.356 nan 8.290 nan 0.000 0.533 243 M N -0.936 118.712 119.600 0.080 0.000 2.394 243 M HA 0.243 4.725 4.480 0.004 0.000 0.266 243 M C 2.090 178.441 176.300 0.086 0.000 1.098 243 M CA 0.403 55.740 55.300 0.061 0.000 1.149 243 M CB -1.146 31.485 32.600 0.052 0.000 1.369 243 M HN 0.551 nan 8.290 nan 0.000 0.450 244 W N 2.107 123.402 121.300 -0.008 0.000 2.302 244 W HA -0.299 4.364 4.660 0.005 0.000 0.320 244 W C 1.086 177.596 176.519 -0.015 0.000 1.241 244 W CA 2.119 59.463 57.345 -0.001 0.000 1.264 244 W CB -0.195 29.274 29.460 0.015 0.000 1.154 244 W HN 0.254 nan 8.180 nan 0.000 0.483 245 E N -0.266 119.934 120.200 0.000 0.000 2.409 245 E HA -0.167 4.185 4.350 0.004 0.000 0.198 245 E C 1.539 178.030 176.600 -0.181 0.000 1.024 245 E CA 1.070 57.410 56.400 -0.100 0.000 0.861 245 E CB -0.270 29.447 29.700 0.028 0.000 0.788 245 E HN 0.441 nan 8.360 nan 0.000 0.521 246 R N -0.733 119.662 120.500 -0.176 0.000 2.642 246 R HA 0.299 4.642 4.340 0.004 0.000 0.435 246 R C -0.602 175.568 176.300 -0.217 0.000 1.046 246 R CA -0.238 55.755 56.100 -0.179 0.000 1.103 246 R CB 0.274 30.515 30.300 -0.097 0.000 1.425 246 R HN -0.179 nan 8.270 nan 0.000 0.586 247 T N 1.591 115.962 114.554 -0.304 0.000 2.881 247 T HA 0.495 4.848 4.350 0.004 0.000 0.290 247 T C -0.522 173.928 174.700 -0.417 0.000 1.000 247 T CA -0.463 61.456 62.100 -0.302 0.000 0.978 247 T CB 2.052 70.793 68.868 -0.211 0.000 0.997 247 T HN 0.123 nan 8.240 nan 0.000 0.443 248 I N 2.719 123.074 120.570 -0.358 0.000 2.339 248 I HA 0.373 4.545 4.170 0.004 0.000 0.290 248 I C 0.198 176.082 176.117 -0.388 0.000 0.994 248 I CA -0.473 60.602 61.300 -0.375 0.000 1.191 248 I CB 1.625 39.459 38.000 -0.278 0.000 1.343 248 I HN 0.521 nan 8.210 nan 0.000 0.458 249 T N 6.944 121.150 114.554 -0.580 0.000 2.794 249 T HA 0.622 4.974 4.350 0.004 0.000 0.280 249 T C -0.151 174.224 174.700 -0.542 0.000 0.987 249 T CA -0.353 61.370 62.100 -0.629 0.000 0.993 249 T CB 1.122 69.444 68.868 -0.909 0.000 0.939 249 T HN 0.244 nan 8.240 nan 0.000 0.449 250 I N 2.274 122.643 120.570 -0.334 0.000 2.404 250 I HA 0.644 4.816 4.170 0.004 0.000 0.293 250 I C 0.769 176.695 176.117 -0.319 0.000 0.992 250 I CA -0.458 60.670 61.300 -0.287 0.000 1.149 250 I CB 1.750 39.607 38.000 -0.238 0.000 1.315 250 I HN 0.746 nan 8.210 nan 0.000 0.446 251 G N 2.781 111.237 108.800 -0.572 0.000 2.600 251 G HA2 0.676 4.639 3.960 0.004 0.000 0.303 251 G HA3 0.676 4.639 3.960 0.004 0.000 0.303 251 G C -1.550 172.529 174.900 -1.368 0.000 1.253 251 G CA -0.504 44.107 45.100 -0.815 0.000 0.974 251 G HN 0.474 nan 8.290 nan 0.000 0.483 252 S N -1.535 113.528 115.700 -1.062 0.000 2.572 252 S HA 0.553 5.025 4.470 0.004 0.000 0.274 252 S C 0.761 175.202 174.600 -0.264 0.000 1.150 252 S CA 0.368 58.120 58.200 -0.746 0.000 0.944 252 S CB 1.523 64.480 63.200 -0.404 0.000 1.071 252 S HN 1.415 nan 8.310 nan 0.000 0.479 253 A N 3.610 126.464 122.820 0.057 0.000 2.072 253 A HA 0.281 4.603 4.320 0.004 0.000 0.216 253 A C 1.985 179.751 177.584 0.304 0.000 1.156 253 A CA 1.343 53.692 52.037 0.521 0.000 0.701 253 A CB -1.068 18.376 19.000 0.741 0.000 0.816 253 A HN 1.157 nan 8.150 nan 0.000 0.458 254 G N -0.042 108.853 108.800 0.160 0.000 2.450 254 G HA2 -0.201 3.762 3.960 0.004 0.000 0.220 254 G HA3 -0.201 3.762 3.960 0.004 0.000 0.220 254 G C 1.601 176.572 174.900 0.118 0.000 1.130 254 G CA 1.131 46.291 45.100 0.100 0.000 0.760 254 G HN 0.423 nan 8.290 nan 0.000 0.557 255 K N -0.446 120.009 120.400 0.090 0.000 2.262 255 K HA 0.113 4.435 4.320 0.004 0.000 0.200 255 K C 2.606 179.283 176.600 0.129 0.000 1.058 255 K CA 0.753 57.102 56.287 0.103 0.000 0.974 255 K CB -0.854 31.584 32.500 -0.103 0.000 0.910 255 K HN 0.131 nan 8.250 nan 0.000 0.484 256 T N 1.185 115.809 114.554 0.117 0.000 2.720 256 T HA -0.066 4.286 4.350 0.004 0.000 0.268 256 T C 1.128 175.758 174.700 -0.116 0.000 1.037 256 T CA 1.378 63.486 62.100 0.014 0.000 1.144 256 T CB -0.164 68.742 68.868 0.064 0.000 0.864 256 T HN 0.055 nan 8.240 nan 0.000 0.444 257 F N 0.704 120.788 119.950 0.224 0.000 2.678 257 F HA 0.358 4.887 4.527 0.003 0.000 0.305 257 F C 1.162 176.991 175.800 0.049 0.000 1.090 257 F CA -0.447 57.627 58.000 0.125 0.000 1.272 257 F CB -0.038 38.883 39.000 -0.132 0.000 1.060 257 F HN -0.101 nan 8.300 nan 0.000 0.576 258 S N 0.921 116.790 115.700 0.282 0.000 3.698 258 S HA -0.202 4.270 4.470 0.004 0.000 0.338 258 S C -0.028 174.532 174.600 -0.067 0.000 1.089 258 S CA 0.295 58.624 58.200 0.214 0.000 0.991 258 S CB -2.036 61.382 63.200 0.363 0.000 0.909 258 S HN 0.329 nan 8.310 nan 0.000 0.485 259 L N 1.493 122.604 121.223 -0.186 0.000 2.679 259 L HA 0.259 4.601 4.340 0.004 0.000 0.238 259 L C 1.643 178.386 176.870 -0.213 0.000 1.330 259 L CA 0.026 54.573 54.840 -0.488 0.000 0.935 259 L CB 0.448 41.718 42.059 -1.316 0.000 1.243 259 L HN 0.467 nan 8.230 nan 0.000 0.484 260 T N -3.679 110.847 114.554 -0.046 0.000 2.881 260 T HA -0.121 4.231 4.350 0.004 0.000 0.270 260 T C 1.735 176.480 174.700 0.075 0.000 1.068 260 T CA 1.112 63.240 62.100 0.047 0.000 1.131 260 T CB -0.130 68.790 68.868 0.088 0.000 0.871 260 T HN 0.523 nan 8.240 nan 0.000 0.479 261 G N -0.792 108.058 108.800 0.083 0.000 2.956 261 G HA2 0.132 4.094 3.960 0.004 0.000 0.207 261 G HA3 0.132 4.094 3.960 0.004 0.000 0.207 261 G C 0.703 175.831 174.900 0.380 0.000 1.162 261 G CA -0.315 44.884 45.100 0.164 0.000 0.796 261 G HN 0.490 nan 8.290 nan 0.000 0.527 262 W N -0.055 121.258 121.300 0.021 0.000 2.704 262 W HA 0.317 4.979 4.660 0.003 0.000 0.266 262 W C 0.745 177.298 176.519 0.058 0.000 1.266 262 W CA -0.656 56.714 57.345 0.041 0.000 1.377 262 W CB 0.340 29.839 29.460 0.065 0.000 1.082 262 W HN -0.019 nan 8.180 nan 0.000 0.608 263 K N 0.670 121.238 120.400 0.281 0.000 3.653 263 K HA -0.184 4.138 4.320 0.004 0.000 0.275 263 K C -0.692 176.031 176.600 0.206 0.000 0.962 263 K CA 0.764 57.160 56.287 0.182 0.000 0.773 263 K CB -1.979 30.590 32.500 0.115 0.000 1.463 263 K HN 0.069 nan 8.250 nan 0.000 0.450 264 I N 0.245 120.964 120.570 0.248 0.000 2.499 264 I HA 0.512 4.684 4.170 0.004 0.000 0.288 264 I C 1.018 177.257 176.117 0.202 0.000 1.048 264 I CA -0.363 61.104 61.300 0.278 0.000 1.062 264 I CB 1.941 40.173 38.000 0.386 0.000 1.238 264 I HN 0.329 nan 8.210 nan 0.000 0.426 265 G N 4.903 113.785 108.800 0.137 0.000 3.086 265 G HA2 0.805 4.767 3.960 0.004 0.000 0.282 265 G HA3 0.805 4.767 3.960 0.004 0.000 0.282 265 G C -2.297 172.648 174.900 0.074 0.000 1.343 265 G CA -0.534 44.465 45.100 -0.168 0.000 0.895 265 G HN 0.605 nan 8.290 nan 0.000 0.557 266 W N -2.595 118.772 121.300 0.112 0.000 3.066 266 W HA 0.804 5.466 4.660 0.004 0.000 0.330 266 W C -0.722 175.801 176.519 0.007 0.000 1.253 266 W CA -1.446 55.947 57.345 0.079 0.000 1.187 266 W CB 1.277 30.814 29.460 0.128 0.000 1.434 266 W HN 1.044 nan 8.180 nan 0.000 0.572 267 A N 2.174 125.128 122.820 0.223 0.000 2.359 267 A HA 0.836 5.158 4.320 0.004 0.000 0.303 267 A C -1.862 175.794 177.584 0.121 0.000 1.066 267 A CA -0.890 51.179 52.037 0.053 0.000 0.730 267 A CB 0.659 19.639 19.000 -0.033 0.000 1.211 267 A HN 1.125 nan 8.150 nan 0.000 0.439 268 Y N 0.409 120.708 120.300 -0.002 0.000 2.499 268 Y HA 0.924 5.477 4.550 0.004 0.000 0.347 268 Y C 0.234 176.048 175.900 -0.143 0.000 0.987 268 Y CA -0.677 57.408 58.100 -0.025 0.000 1.044 268 Y CB 1.500 39.966 38.460 0.009 0.000 1.245 268 Y HN 1.332 nan 8.280 nan 0.000 0.461 269 G N 0.958 109.716 108.800 -0.070 0.000 2.321 269 G HA2 0.434 4.396 3.960 0.004 0.000 0.296 269 G HA3 0.434 4.396 3.960 0.004 0.000 0.296 269 G C -3.524 171.092 174.900 -0.473 0.000 1.287 269 G CA -1.431 43.266 45.100 -0.672 0.000 0.846 269 G HN 0.471 nan 8.290 nan 0.000 0.508 270 P HA 0.181 nan 4.420 nan 0.000 0.269 270 P C 0.715 177.975 177.300 -0.066 0.000 1.209 270 P CA 0.000 62.981 63.100 -0.199 0.000 0.776 270 P CB 1.139 32.675 31.700 -0.273 0.000 0.876 271 E N 2.540 122.765 120.200 0.041 0.000 2.097 271 E HA -0.282 4.070 4.350 0.004 0.000 0.196 271 E C 1.747 178.338 176.600 -0.015 0.000 1.000 271 E CA 1.626 58.035 56.400 0.015 0.000 0.804 271 E CB -0.424 29.302 29.700 0.043 0.000 0.740 271 E HN 0.462 nan 8.360 nan 0.000 0.454 272 A N 1.092 123.905 122.820 -0.011 0.000 1.873 272 A HA -0.205 4.117 4.320 0.004 0.000 0.218 272 A C 2.224 179.807 177.584 -0.002 0.000 1.193 272 A CA 1.729 53.760 52.037 -0.010 0.000 0.629 272 A CB -0.823 18.171 19.000 -0.010 0.000 0.826 272 A HN 0.356 nan 8.150 nan 0.000 0.447 273 L N -1.504 119.694 121.223 -0.041 0.000 2.217 273 L HA -0.075 4.268 4.340 0.004 0.000 0.211 273 L C 2.314 179.228 176.870 0.073 0.000 1.107 273 L CA 0.365 55.211 54.840 0.010 0.000 0.783 273 L CB -0.313 41.633 42.059 -0.188 0.000 0.919 273 L HN 0.288 nan 8.230 nan 0.000 0.442 274 L N -0.494 120.707 121.223 -0.037 0.000 2.270 274 L HA -0.070 4.273 4.340 0.004 0.000 0.210 274 L C 2.432 179.228 176.870 -0.124 0.000 1.104 274 L CA 1.349 56.145 54.840 -0.073 0.000 0.804 274 L CB -0.411 41.594 42.059 -0.091 0.000 0.937 274 L HN 0.069 nan 8.230 nan 0.000 0.450 275 K N -0.379 119.958 120.400 -0.106 0.000 2.103 275 K HA -0.208 4.114 4.320 0.004 0.000 0.207 275 K C 1.738 178.255 176.600 -0.138 0.000 1.048 275 K CA 1.562 57.770 56.287 -0.132 0.000 0.930 275 K CB -0.039 32.420 32.500 -0.068 0.000 0.716 275 K HN 0.325 nan 8.250 nan 0.000 0.444 276 N N 0.512 119.130 118.700 -0.137 0.000 2.166 276 N HA -0.147 4.595 4.740 0.004 0.000 0.186 276 N C 1.460 176.853 175.510 -0.195 0.000 1.019 276 N CA 0.941 53.851 53.050 -0.233 0.000 0.856 276 N CB -0.106 38.049 38.487 -0.554 0.000 0.993 276 N HN 0.028 nan 8.380 nan 0.000 0.426 277 L N 0.992 122.123 121.223 -0.152 0.000 2.068 277 L HA -0.012 4.330 4.340 0.004 0.000 0.204 277 L C 2.194 179.012 176.870 -0.086 0.000 1.076 277 L CA 1.348 56.129 54.840 -0.098 0.000 0.753 277 L CB -0.858 41.155 42.059 -0.077 0.000 0.910 277 L HN 0.178 nan 8.230 nan 0.000 0.439 278 Q N -1.443 118.222 119.800 -0.224 0.000 2.112 278 Q HA -0.296 4.046 4.340 0.004 0.000 0.206 278 Q C 2.234 178.215 176.000 -0.032 0.000 0.987 278 Q CA 1.901 57.484 55.803 -0.367 0.000 0.858 278 Q CB -0.381 27.763 28.738 -0.990 0.000 0.905 278 Q HN 0.323 nan 8.270 nan 0.000 0.420 279 M N 0.097 119.677 119.600 -0.034 0.000 2.117 279 M HA -0.138 4.344 4.480 0.004 0.000 0.262 279 M C 1.911 178.261 176.300 0.084 0.000 1.065 279 M CA 1.370 56.701 55.300 0.052 0.000 1.114 279 M CB -0.161 32.438 32.600 -0.001 0.000 1.361 279 M HN 0.014 nan 8.290 nan 0.000 0.408 280 V N -0.800 119.147 119.914 0.056 0.000 2.270 280 V HA -0.293 3.829 4.120 0.004 0.000 0.245 280 V C 2.367 178.574 176.094 0.189 0.000 1.043 280 V CA 2.303 64.660 62.300 0.095 0.000 1.014 280 V CB -1.243 30.605 31.823 0.041 0.000 0.645 280 V HN 0.611 nan 8.190 nan 0.000 0.447 281 H N 0.210 119.347 119.070 0.112 0.000 2.357 281 H HA -0.268 4.290 4.556 0.004 0.000 0.296 281 H C 2.364 177.790 175.328 0.164 0.000 1.108 281 H CA 2.484 58.620 56.048 0.147 0.000 1.273 281 H CB -0.068 29.770 29.762 0.127 0.000 1.367 281 H HN 0.489 nan 8.280 nan 0.000 0.498 282 Q N -0.283 119.655 119.800 0.230 0.000 2.124 282 Q HA -0.117 4.225 4.340 0.004 0.000 0.202 282 Q C 0.631 176.749 176.000 0.197 0.000 0.977 282 Q CA 1.463 57.392 55.803 0.211 0.000 0.850 282 Q CB 0.195 29.115 28.738 0.303 0.000 0.901 282 Q HN 0.561 nan 8.270 nan 0.000 0.429 283 N N -0.715 118.073 118.700 0.146 0.000 2.273 283 N HA 0.067 4.809 4.740 0.004 0.000 0.231 283 N C 0.250 175.822 175.510 0.104 0.000 1.134 283 N CA 0.062 53.184 53.050 0.121 0.000 0.856 283 N CB 0.762 39.313 38.487 0.107 0.000 1.068 283 N HN 0.230 nan 8.380 nan 0.000 0.510 284 C N -0.872 118.477 119.300 0.082 0.000 2.605 284 C HA 0.222 4.684 4.460 0.004 0.000 0.364 284 C C 1.941 176.935 174.990 0.007 0.000 1.656 284 C CA 0.366 59.427 59.018 0.072 0.000 2.400 284 C CB -0.269 27.556 27.740 0.142 0.000 2.132 284 C HN 0.201 nan 8.230 nan 0.000 0.668 285 V N -2.921 116.944 119.914 -0.081 0.000 3.497 285 V HA 0.347 4.469 4.120 0.004 0.000 0.272 285 V C 1.319 177.394 176.094 -0.031 0.000 1.474 285 V CA 1.192 63.450 62.300 -0.069 0.000 1.025 285 V CB -0.806 30.970 31.823 -0.078 0.000 0.820 285 V HN 0.687 nan 8.190 nan 0.000 0.437 286 Y N 1.095 121.212 120.300 -0.305 0.000 2.777 286 Y HA -0.414 4.138 4.550 0.003 0.000 0.489 286 Y C 0.913 176.747 175.900 -0.109 0.000 1.088 286 Y CA 2.792 60.760 58.100 -0.220 0.000 2.968 286 Y CB -1.223 37.160 38.460 -0.128 0.000 0.892 286 Y HN 0.653 nan 8.280 nan 0.000 0.556 287 T N -0.640 113.961 114.554 0.078 0.000 2.792 287 T HA 0.631 4.983 4.350 0.004 0.000 0.303 287 T C -1.114 173.722 174.700 0.227 0.000 1.310 287 T CA -0.097 62.118 62.100 0.191 0.000 1.007 287 T CB 0.962 69.945 68.868 0.192 0.000 1.335 287 T HN 0.425 nan 8.240 nan 0.000 0.504 288 C N 1.668 121.116 119.300 0.245 0.000 2.531 288 C HA 0.914 5.376 4.460 0.004 0.000 0.369 288 C C 0.815 175.889 174.990 0.140 0.000 1.258 288 C CA -0.824 58.315 59.018 0.202 0.000 1.876 288 C CB 0.894 28.773 27.740 0.231 0.000 2.256 288 C HN 1.088 nan 8.230 nan 0.000 0.510 289 A N 1.275 124.148 122.820 0.089 0.000 2.524 289 A HA 0.345 4.667 4.320 0.004 0.000 0.250 289 A C 1.176 178.739 177.584 -0.035 0.000 1.078 289 A CA 0.424 52.471 52.037 0.016 0.000 0.761 289 A CB -0.086 18.894 19.000 -0.033 0.000 1.012 289 A HN 0.968 nan 8.150 nan 0.000 0.500 290 T N 4.550 119.059 114.554 -0.074 0.000 2.643 290 T HA -0.074 4.278 4.350 0.004 0.000 0.264 290 T C -0.558 173.988 174.700 -0.256 0.000 1.045 290 T CA 2.007 63.986 62.100 -0.202 0.000 1.155 290 T CB -0.977 67.798 68.868 -0.156 0.000 0.863 290 T HN 0.680 nan 8.240 nan 0.000 0.420 291 P HA 0.035 nan 4.420 nan 0.000 0.218 291 P C 1.561 178.723 177.300 -0.230 0.000 1.149 291 P CA 1.004 63.989 63.100 -0.191 0.000 0.817 291 P CB -0.256 31.336 31.700 -0.180 0.000 0.785 292 I N -0.161 120.249 120.570 -0.266 0.000 2.202 292 I HA -0.234 3.938 4.170 0.004 0.000 0.242 292 I C 2.742 178.807 176.117 -0.087 0.000 1.091 292 I CA 1.493 62.590 61.300 -0.338 0.000 1.368 292 I CB -0.828 36.965 38.000 -0.345 0.000 1.058 292 I HN -0.029 nan 8.210 nan 0.000 0.410 293 Q N 0.341 120.137 119.800 -0.008 0.000 2.124 293 Q HA -0.279 4.063 4.340 0.004 0.000 0.202 293 Q C 2.053 178.152 176.000 0.165 0.000 0.977 293 Q CA 1.689 57.571 55.803 0.133 0.000 0.850 293 Q CB -0.164 28.661 28.738 0.145 0.000 0.901 293 Q HN 0.382 nan 8.270 nan 0.000 0.429 294 E N 0.922 121.135 120.200 0.022 0.000 2.077 294 E HA -0.166 4.186 4.350 0.004 0.000 0.193 294 E C 1.752 178.422 176.600 0.116 0.000 0.989 294 E CA 1.428 57.904 56.400 0.126 0.000 0.800 294 E CB -0.195 29.517 29.700 0.018 0.000 0.746 294 E HN 0.335 nan 8.360 nan 0.000 0.452 295 A N 0.133 122.981 122.820 0.047 0.000 1.969 295 A HA -0.062 4.261 4.320 0.004 0.000 0.218 295 A C 2.267 179.943 177.584 0.152 0.000 1.169 295 A CA 1.285 53.370 52.037 0.079 0.000 0.635 295 A CB -0.513 18.479 19.000 -0.013 0.000 0.810 295 A HN 0.355 nan 8.150 nan 0.000 0.445 296 I N -0.484 120.216 120.570 0.217 0.000 2.406 296 I HA -0.168 4.004 4.170 0.004 0.000 0.249 296 I C 2.910 179.164 176.117 0.227 0.000 1.122 296 I CA 0.784 62.191 61.300 0.178 0.000 1.431 296 I CB -0.255 37.988 38.000 0.406 0.000 1.087 296 I HN 0.322 nan 8.210 nan 0.000 0.424 297 A N 0.603 123.602 122.820 0.299 0.000 1.908 297 A HA -0.173 4.149 4.320 0.004 0.000 0.218 297 A C 2.398 180.118 177.584 0.227 0.000 1.181 297 A CA 1.962 54.186 52.037 0.311 0.000 0.627 297 A CB -0.987 18.167 19.000 0.255 0.000 0.818 297 A HN 0.247 nan 8.150 nan 0.000 0.445 298 V N -0.188 119.811 119.914 0.143 0.000 2.515 298 V HA -0.130 3.992 4.120 0.004 0.000 0.250 298 V C 2.749 178.876 176.094 0.056 0.000 1.058 298 V CA 1.702 64.057 62.300 0.092 0.000 1.064 298 V CB -1.370 30.499 31.823 0.077 0.000 0.675 298 V HN 0.621 nan 8.190 nan 0.000 0.461 299 G N -0.584 108.202 108.800 -0.022 0.000 2.422 299 G HA2 -0.220 3.743 3.960 0.004 0.000 0.218 299 G HA3 -0.220 3.743 3.960 0.004 0.000 0.218 299 G C 1.428 176.333 174.900 0.009 0.000 1.146 299 G CA 0.643 45.649 45.100 -0.157 0.000 0.769 299 G HN 0.450 nan 8.290 nan 0.000 0.547 300 F N 1.100 121.201 119.950 0.253 0.000 2.186 300 F HA 0.084 4.612 4.527 0.003 0.000 0.299 300 F C 2.703 178.576 175.800 0.123 0.000 1.090 300 F CA 1.237 59.428 58.000 0.318 0.000 1.307 300 F CB -0.281 38.870 39.000 0.252 0.000 1.019 300 F HN 0.194 nan 8.300 nan 0.000 0.489 301 E N -0.435 119.906 120.200 0.236 0.000 2.118 301 E HA -0.184 4.169 4.350 0.004 0.000 0.195 301 E C 2.104 178.708 176.600 0.008 0.000 0.992 301 E CA 1.842 58.303 56.400 0.102 0.000 0.804 301 E CB -0.319 29.427 29.700 0.076 0.000 0.741 301 E HN 0.351 nan 8.360 nan 0.000 0.458 302 T N 1.223 115.734 114.554 -0.072 0.000 2.708 302 T HA -0.130 4.222 4.350 0.004 0.000 0.266 302 T C 1.595 176.158 174.700 -0.229 0.000 1.037 302 T CA 1.040 62.998 62.100 -0.237 0.000 1.146 302 T CB -0.096 68.443 68.868 -0.548 0.000 0.865 302 T HN 0.084 nan 8.240 nan 0.000 0.435 303 E N 0.912 121.002 120.200 -0.184 0.000 2.216 303 E HA 0.111 4.463 4.350 0.004 0.000 0.192 303 E C 2.253 178.804 176.600 -0.082 0.000 0.988 303 E CA 0.301 56.548 56.400 -0.255 0.000 0.834 303 E CB -0.326 29.037 29.700 -0.562 0.000 0.772 303 E HN 0.456 nan 8.360 nan 0.000 0.479 304 L N 0.618 121.868 121.223 0.045 0.000 2.131 304 L HA -0.148 4.194 4.340 0.004 0.000 0.210 304 L C 2.209 179.083 176.870 0.008 0.000 1.092 304 L CA 1.101 55.980 54.840 0.064 0.000 0.759 304 L CB -0.185 41.920 42.059 0.077 0.000 0.903 304 L HN -0.014 nan 8.230 nan 0.000 0.435 305 K N 0.528 120.913 120.400 -0.026 0.000 2.515 305 K HA -0.081 4.241 4.320 0.004 0.000 0.196 305 K C 0.423 176.999 176.600 -0.039 0.000 1.038 305 K CA 0.665 56.931 56.287 -0.035 0.000 0.967 305 K CB 0.108 32.576 32.500 -0.054 0.000 0.780 305 K HN 0.401 nan 8.250 nan 0.000 0.483 306 R N -0.618 119.853 120.500 -0.048 0.000 2.522 306 R HA 0.160 4.502 4.340 0.004 0.000 0.314 306 R C 0.316 176.596 176.300 -0.034 0.000 1.178 306 R CA -0.189 55.884 56.100 -0.045 0.000 1.294 306 R CB -0.738 29.522 30.300 -0.068 0.000 1.345 306 R HN -0.051 nan 8.270 nan 0.000 0.710 307 L N 0.610 121.835 121.223 0.003 0.000 2.353 307 L HA -0.010 4.332 4.340 0.004 0.000 0.220 307 L C 1.279 178.182 176.870 0.056 0.000 1.133 307 L CA 1.376 56.246 54.840 0.051 0.000 0.798 307 L CB -0.042 42.068 42.059 0.085 0.000 0.922 307 L HN 0.288 nan 8.230 nan 0.000 0.445 308 K N -1.219 119.200 120.400 0.032 0.000 2.387 308 K HA 0.152 4.474 4.320 0.004 0.000 0.203 308 K C 0.545 177.160 176.600 0.026 0.000 1.030 308 K CA -0.072 56.236 56.287 0.035 0.000 1.099 308 K CB 0.984 33.502 32.500 0.031 0.000 0.863 308 K HN -0.026 nan 8.250 nan 0.000 0.529 309 S N 2.053 117.762 115.700 0.014 0.000 2.565 309 S HA 0.160 4.632 4.470 0.004 0.000 0.274 309 S C -1.782 172.832 174.600 0.023 0.000 1.309 309 S CA -1.576 56.631 58.200 0.011 0.000 1.043 309 S CB 0.907 64.104 63.200 -0.006 0.000 0.939 309 S HN -0.072 nan 8.310 nan 0.000 0.504 310 P HA -0.064 nan 4.420 nan 0.000 0.220 310 P C 0.908 178.240 177.300 0.053 0.000 1.148 310 P CA 0.926 64.052 63.100 0.043 0.000 0.803 310 P CB 0.120 31.846 31.700 0.042 0.000 0.782 311 E N -0.939 119.286 120.200 0.043 0.000 2.208 311 E HA -0.090 4.262 4.350 0.004 0.000 0.193 311 E C 0.811 177.445 176.600 0.057 0.000 0.988 311 E CA 0.243 56.676 56.400 0.055 0.000 0.828 311 E CB -0.821 28.897 29.700 0.030 0.000 0.763 311 E HN 0.211 nan 8.360 nan 0.000 0.478 312 C N 1.424 120.727 119.300 0.006 0.000 2.538 312 C HA -0.101 4.361 4.460 0.004 0.000 0.408 312 C C 1.740 176.741 174.990 0.017 0.000 1.421 312 C CA -0.192 58.791 59.018 -0.058 0.000 1.642 312 C CB -1.041 26.637 27.740 -0.103 0.000 2.553 312 C HN 0.430 nan 8.230 nan 0.000 0.604 313 Y N 3.829 124.030 120.300 -0.166 0.000 2.373 313 Y HA 0.032 4.584 4.550 0.003 0.000 0.293 313 Y C 1.831 177.738 175.900 0.012 0.000 1.129 313 Y CA 1.492 59.567 58.100 -0.041 0.000 1.226 313 Y CB -0.201 38.279 38.460 0.034 0.000 1.000 313 Y HN 0.842 nan 8.280 nan 0.000 0.549 314 F N -0.096 119.759 119.950 -0.158 0.000 2.333 314 F HA -0.259 4.271 4.527 0.004 0.000 0.300 314 F C 1.531 177.252 175.800 -0.130 0.000 1.083 314 F CA 0.429 58.241 58.000 -0.312 0.000 1.395 314 F CB -0.127 38.681 39.000 -0.320 0.000 1.056 314 F HN 0.186 nan 8.300 nan 0.000 0.529 315 N N -0.565 118.182 118.700 0.078 0.000 2.407 315 N HA -0.045 4.697 4.740 0.004 0.000 0.182 315 N C 1.833 177.364 175.510 0.035 0.000 1.079 315 N CA 1.091 54.181 53.050 0.067 0.000 0.882 315 N CB -0.116 38.414 38.487 0.071 0.000 1.106 315 N HN 0.159 nan 8.380 nan 0.000 0.461 316 S N 0.694 116.405 115.700 0.018 0.000 2.446 316 S HA 0.097 4.570 4.470 0.004 0.000 0.225 316 S C 1.925 176.533 174.600 0.013 0.000 1.016 316 S CA -0.013 58.217 58.200 0.050 0.000 0.943 316 S CB -0.268 63.011 63.200 0.133 0.000 0.786 316 S HN 0.232 nan 8.310 nan 0.000 0.508 317 I N 1.786 122.268 120.570 -0.145 0.000 2.315 317 I HA -0.174 3.998 4.170 0.004 0.000 0.248 317 I C 2.060 178.152 176.117 -0.041 0.000 1.117 317 I CA 1.068 62.247 61.300 -0.201 0.000 1.404 317 I CB -0.277 37.368 38.000 -0.591 0.000 1.071 317 I HN 0.257 nan 8.210 nan 0.000 0.419 318 S N 0.799 116.486 115.700 -0.021 0.000 2.359 318 S HA -0.170 4.302 4.470 0.004 0.000 0.224 318 S C 1.955 176.728 174.600 0.289 0.000 1.035 318 S CA 1.470 59.733 58.200 0.105 0.000 1.018 318 S CB -0.977 62.253 63.200 0.051 0.000 0.876 318 S HN 0.718 nan 8.310 nan 0.000 0.448 319 G N 0.920 109.827 108.800 0.178 0.000 2.422 319 G HA2 -0.228 3.734 3.960 0.004 0.000 0.218 319 G HA3 -0.228 3.734 3.960 0.004 0.000 0.218 319 G C 1.236 176.235 174.900 0.164 0.000 1.146 319 G CA 0.950 46.147 45.100 0.162 0.000 0.769 319 G HN 0.606 nan 8.290 nan 0.000 0.547 320 E N -0.386 119.917 120.200 0.172 0.000 2.072 320 E HA -0.080 4.272 4.350 0.004 0.000 0.191 320 E C 2.269 179.015 176.600 0.243 0.000 0.985 320 E CA 0.575 57.093 56.400 0.197 0.000 0.801 320 E CB -0.098 29.744 29.700 0.237 0.000 0.750 320 E HN 0.297 nan 8.360 nan 0.000 0.452 321 L N 0.598 122.004 121.223 0.305 0.000 2.240 321 L HA 0.010 4.352 4.340 0.004 0.000 0.211 321 L C 2.362 179.405 176.870 0.288 0.000 1.106 321 L CA 1.154 56.253 54.840 0.432 0.000 0.793 321 L CB -0.536 41.835 42.059 0.520 0.000 0.927 321 L HN 0.294 nan 8.230 nan 0.000 0.446 322 M N -0.984 118.704 119.600 0.146 0.000 2.108 322 M HA -0.233 4.249 4.480 0.004 0.000 0.261 322 M C 2.233 178.396 176.300 -0.228 0.000 1.066 322 M CA 1.938 57.047 55.300 -0.318 0.000 1.107 322 M CB -0.027 32.490 32.600 -0.139 0.000 1.356 322 M HN 0.242 nan 8.290 nan 0.000 0.406 323 A N 0.534 123.325 122.820 -0.049 0.000 1.902 323 A HA -0.211 4.111 4.320 0.004 0.000 0.217 323 A C 2.012 179.591 177.584 -0.009 0.000 1.181 323 A CA 2.049 54.074 52.037 -0.020 0.000 0.623 323 A CB -0.580 18.434 19.000 0.025 0.000 0.818 323 A HN 0.584 nan 8.150 nan 0.000 0.443 324 K N -0.815 119.606 120.400 0.036 0.000 2.057 324 K HA -0.120 4.202 4.320 0.004 0.000 0.206 324 K C 2.383 178.892 176.600 -0.151 0.000 1.050 324 K CA 1.158 57.509 56.287 0.106 0.000 0.935 324 K CB -0.207 32.494 32.500 0.334 0.000 0.715 324 K HN 0.366 nan 8.250 nan 0.000 0.439 325 R N 1.680 121.807 120.500 -0.621 0.000 2.073 325 R HA -0.170 4.172 4.340 0.004 0.000 0.234 325 R C 1.100 177.028 176.300 -0.621 0.000 1.134 325 R CA 1.977 57.296 56.100 -1.303 0.000 0.952 325 R CB -0.346 29.098 30.300 -1.427 0.000 0.850 325 R HN 0.164 nan 8.270 nan 0.000 0.433 326 D N -0.386 119.790 120.400 -0.374 0.000 2.144 326 D HA -0.173 4.469 4.640 0.004 0.000 0.200 326 D C 1.690 177.923 176.300 -0.112 0.000 0.978 326 D CA 1.026 54.903 54.000 -0.204 0.000 0.833 326 D CB -0.520 40.202 40.800 -0.130 0.000 0.961 326 D HN 0.279 nan 8.370 nan 0.000 0.470 327 Y N 0.888 121.104 120.300 -0.141 0.000 2.181 327 Y HA -0.189 4.363 4.550 0.003 0.000 0.288 327 Y C 2.387 178.244 175.900 -0.072 0.000 1.146 327 Y CA 1.593 59.680 58.100 -0.021 0.000 1.164 327 Y CB -0.190 38.311 38.460 0.068 0.000 0.982 327 Y HN -0.104 nan 8.280 nan 0.000 0.515 328 M N -0.492 118.998 119.600 -0.184 0.000 2.123 328 M HA -0.061 4.422 4.480 0.004 0.000 0.263 328 M C 2.294 178.104 176.300 -0.817 0.000 1.069 328 M CA 1.854 56.737 55.300 -0.695 0.000 1.133 328 M CB -0.266 32.135 32.600 -0.333 0.000 1.356 328 M HN 0.270 nan 8.290 nan 0.000 0.415 329 A N -0.280 122.273 122.820 -0.446 0.000 1.940 329 A HA -0.201 4.121 4.320 0.004 0.000 0.219 329 A C 2.222 179.650 177.584 -0.259 0.000 1.176 329 A CA 2.279 54.142 52.037 -0.290 0.000 0.631 329 A CB -1.225 17.652 19.000 -0.205 0.000 0.814 329 A HN 0.663 nan 8.150 nan 0.000 0.446 330 S N -0.303 115.234 115.700 -0.272 0.000 2.343 330 S HA -0.166 4.306 4.470 0.004 0.000 0.219 330 S C 1.835 176.348 174.600 -0.145 0.000 1.033 330 S CA 1.846 59.936 58.200 -0.184 0.000 1.014 330 S CB -0.651 62.444 63.200 -0.176 0.000 0.915 330 S HN 0.919 nan 8.310 nan 0.000 0.435 331 F N 1.213 121.026 119.950 -0.229 0.000 2.407 331 F HA 0.270 4.799 4.527 0.003 0.000 0.299 331 F C 1.693 177.471 175.800 -0.036 0.000 1.097 331 F CA 0.468 58.372 58.000 -0.161 0.000 1.422 331 F CB -0.590 38.269 39.000 -0.234 0.000 1.067 331 F HN 0.171 nan 8.300 nan 0.000 0.539 332 L N 0.551 121.624 121.223 -0.251 0.000 2.095 332 L HA 0.004 4.346 4.340 0.004 0.000 0.204 332 L C 2.967 179.888 176.870 0.085 0.000 1.080 332 L CA 0.966 55.798 54.840 -0.014 0.000 0.759 332 L CB -1.077 40.921 42.059 -0.101 0.000 0.914 332 L HN 0.321 nan 8.230 nan 0.000 0.439 333 A N 0.322 123.153 122.820 0.018 0.000 1.851 333 A HA -0.302 4.020 4.320 0.004 0.000 0.216 333 A C 2.219 179.839 177.584 0.059 0.000 1.195 333 A CA 2.035 54.095 52.037 0.039 0.000 0.622 333 A CB -0.818 18.184 19.000 0.004 0.000 0.831 333 A HN 0.498 nan 8.150 nan 0.000 0.444 334 E N -0.308 119.923 120.200 0.051 0.000 2.169 334 E HA -0.210 4.142 4.350 0.004 0.000 0.202 334 E C 1.719 178.373 176.600 0.090 0.000 1.016 334 E CA 1.898 58.336 56.400 0.065 0.000 0.817 334 E CB -0.194 29.547 29.700 0.069 0.000 0.736 334 E HN 0.324 nan 8.360 nan 0.000 0.462 335 V N -0.816 119.183 119.914 0.141 0.000 2.788 335 V HA 0.053 4.175 4.120 0.004 0.000 0.251 335 V C 1.736 177.915 176.094 0.141 0.000 1.068 335 V CA 1.420 63.820 62.300 0.166 0.000 1.090 335 V CB 0.593 32.581 31.823 0.275 0.000 0.710 335 V HN 0.647 nan 8.190 nan 0.000 0.467 336 G N -1.496 107.385 108.800 0.135 0.000 2.672 336 G HA2 -0.120 3.842 3.960 0.004 0.000 0.197 336 G HA3 -0.120 3.842 3.960 0.004 0.000 0.197 336 G C 0.162 175.135 174.900 0.122 0.000 0.995 336 G CA -0.297 44.866 45.100 0.106 0.000 0.754 336 G HN 0.283 nan 8.290 nan 0.000 0.505 337 M N 1.121 120.827 119.600 0.176 0.000 2.241 337 M HA 0.342 4.824 4.480 0.004 0.000 0.335 337 M C -0.267 176.111 176.300 0.129 0.000 1.122 337 M CA -0.090 55.322 55.300 0.186 0.000 1.164 337 M CB 0.408 33.180 32.600 0.287 0.000 1.459 337 M HN -0.015 nan 8.290 nan 0.000 0.461 338 N N 3.509 122.279 118.700 0.117 0.000 2.589 338 N HA 0.352 5.094 4.740 0.004 0.000 0.232 338 N C -2.478 173.141 175.510 0.181 0.000 1.015 338 N CA -1.334 51.788 53.050 0.119 0.000 0.931 338 N CB 0.478 39.023 38.487 0.096 0.000 1.150 338 N HN 0.304 nan 8.380 nan 0.000 0.512 339 P HA 0.104 nan 4.420 nan 0.000 0.280 339 P C -0.511 176.891 177.300 0.171 0.000 1.244 339 P CA -0.204 62.991 63.100 0.158 0.000 0.784 339 P CB 0.897 32.637 31.700 0.067 0.000 0.913 340 T N 3.012 117.687 114.554 0.202 0.000 2.723 340 T HA 0.186 4.538 4.350 0.004 0.000 0.297 340 T C 0.408 175.163 174.700 0.091 0.000 0.925 340 T CA -0.221 61.986 62.100 0.178 0.000 1.030 340 T CB 0.027 69.001 68.868 0.177 0.000 0.905 340 T HN 0.108 nan 8.240 nan 0.000 0.502 341 V N 8.717 128.676 119.914 0.074 0.000 2.470 341 V HA 0.220 4.342 4.120 0.004 0.000 0.276 341 V C -1.695 174.426 176.094 0.045 0.000 1.040 341 V CA -1.601 60.716 62.300 0.028 0.000 1.008 341 V CB 0.339 32.171 31.823 0.016 0.000 0.990 341 V HN 0.686 nan 8.190 nan 0.000 0.477 342 P HA 0.283 nan 4.420 nan 0.000 0.282 342 P C -0.238 177.179 177.300 0.195 0.000 1.249 342 P CA -0.522 62.652 63.100 0.124 0.000 0.806 342 P CB 1.279 33.138 31.700 0.265 0.000 0.984 343 Q N 0.728 120.544 119.800 0.026 0.000 2.331 343 Q HA 0.239 4.582 4.340 0.004 0.000 0.203 343 Q C 1.064 177.166 176.000 0.170 0.000 0.944 343 Q CA 0.630 56.381 55.803 -0.086 0.000 0.892 343 Q CB 0.145 28.448 28.738 -0.726 0.000 0.983 343 Q HN 0.652 nan 8.270 nan 0.000 0.482 344 G N -1.355 107.473 108.800 0.046 0.000 2.649 344 G HA2 0.538 4.500 3.960 0.004 0.000 0.290 344 G HA3 0.538 4.500 3.960 0.004 0.000 0.290 344 G C -0.624 174.098 174.900 -0.298 0.000 1.426 344 G CA -0.243 44.648 45.100 -0.348 0.000 0.794 344 G HN 0.250 nan 8.290 nan 0.000 0.483 345 G N -1.185 107.260 108.800 -0.593 0.000 2.725 345 G HA2 0.132 4.094 3.960 0.004 0.000 0.220 345 G HA3 0.132 4.094 3.960 0.004 0.000 0.220 345 G C 0.157 174.702 174.900 -0.590 0.000 1.357 345 G CA 0.671 45.278 45.100 -0.823 0.000 0.866 345 G HN 2.216 nan 8.290 nan 0.000 0.548 346 Y N -2.839 116.914 120.300 -0.911 0.000 2.715 346 Y HA 0.751 5.303 4.550 0.003 0.000 0.255 346 Y C 0.085 175.065 175.900 -1.533 0.000 1.139 346 Y CA -1.291 55.911 58.100 -1.498 0.000 1.151 346 Y CB 0.150 37.799 38.460 -1.351 0.000 1.201 346 Y HN 0.323 nan 8.280 nan 0.000 0.556 347 F N 2.347 122.119 119.950 -0.296 0.000 2.538 347 F HA 0.687 5.217 4.527 0.005 0.000 0.325 347 F C -0.220 175.702 175.800 0.203 0.000 1.066 347 F CA -1.788 56.193 58.000 -0.032 0.000 0.946 347 F CB 2.210 41.145 39.000 -0.108 0.000 1.199 347 F HN 0.034 nan 8.300 nan 0.000 0.473 348 M N 2.525 122.409 119.600 0.473 0.000 2.213 348 M HA 0.534 5.016 4.480 0.004 0.000 0.286 348 M C -1.970 174.477 176.300 0.246 0.000 1.008 348 M CA -0.600 54.913 55.300 0.355 0.000 0.937 348 M CB 1.528 34.371 32.600 0.405 0.000 1.600 348 M HN 0.285 nan 8.290 nan 0.000 0.450 349 V N 3.971 123.960 119.914 0.125 0.000 2.498 349 V HA 0.807 4.929 4.120 0.004 0.000 0.279 349 V C -0.001 176.261 176.094 0.280 0.000 1.048 349 V CA -0.339 62.038 62.300 0.127 0.000 0.967 349 V CB 1.129 32.885 31.823 -0.112 0.000 0.988 349 V HN 0.880 nan 8.190 nan 0.000 0.473 350 A N 3.428 126.489 122.820 0.402 0.000 2.398 350 A HA 0.557 4.879 4.320 0.004 0.000 0.301 350 A C -0.715 177.132 177.584 0.437 0.000 1.041 350 A CA -0.627 51.660 52.037 0.417 0.000 0.711 350 A CB 1.276 20.501 19.000 0.374 0.000 1.240 350 A HN 0.732 nan 8.150 nan 0.000 0.420 351 D N 3.279 123.820 120.400 0.235 0.000 2.343 351 D HA 0.086 4.728 4.640 0.004 0.000 0.255 351 D C 0.621 176.826 176.300 -0.159 0.000 1.187 351 D CA -0.138 53.649 54.000 -0.356 0.000 0.875 351 D CB 0.449 40.953 40.800 -0.493 0.000 1.136 351 D HN 0.693 nan 8.370 nan 0.000 0.469 352 W N 3.318 124.452 121.300 -0.275 0.000 3.132 352 W HA 0.075 4.737 4.660 0.003 0.000 0.364 352 W C 0.798 177.178 176.519 -0.231 0.000 1.129 352 W CA -0.156 57.059 57.345 -0.216 0.000 1.815 352 W CB -1.121 28.102 29.460 -0.395 0.000 1.099 352 W HN 0.371 nan 8.180 nan 0.000 0.605 353 S N 0.531 115.811 115.700 -0.700 0.000 2.474 353 S HA -0.138 4.334 4.470 0.004 0.000 0.235 353 S C 1.539 175.991 174.600 -0.247 0.000 0.997 353 S CA 1.206 59.016 58.200 -0.651 0.000 0.949 353 S CB -0.635 62.135 63.200 -0.716 0.000 0.766 353 S HN 0.121 nan 8.310 nan 0.000 0.517 354 S N 1.098 116.717 115.700 -0.136 0.000 2.537 354 S HA 0.136 4.608 4.470 0.004 0.000 0.240 354 S C 0.655 175.264 174.600 0.016 0.000 0.981 354 S CA 0.704 58.875 58.200 -0.048 0.000 0.948 354 S CB -0.268 62.923 63.200 -0.015 0.000 0.759 354 S HN 0.395 nan 8.310 nan 0.000 0.531 355 L N 1.080 122.357 121.223 0.091 0.000 3.122 355 L HA 0.242 4.584 4.340 0.004 0.000 0.274 355 L C 1.128 178.135 176.870 0.229 0.000 1.222 355 L CA 0.048 54.991 54.840 0.172 0.000 1.028 355 L CB 0.615 42.867 42.059 0.322 0.000 1.386 355 L HN 0.095 nan 8.230 nan 0.000 0.578 356 D N -1.386 119.111 120.400 0.162 0.000 2.277 356 D HA -0.130 4.512 4.640 0.004 0.000 0.208 356 D C 1.836 178.184 176.300 0.081 0.000 0.962 356 D CA 1.242 55.353 54.000 0.185 0.000 0.865 356 D CB -0.146 40.715 40.800 0.103 0.000 0.939 356 D HN 0.293 nan 8.370 nan 0.000 0.510 357 S N -0.250 115.471 115.700 0.036 0.000 2.447 357 S HA -0.145 4.327 4.470 0.004 0.000 0.233 357 S C 1.694 176.292 174.600 -0.004 0.000 1.006 357 S CA 0.665 58.868 58.200 0.005 0.000 0.957 357 S CB -0.427 62.767 63.200 -0.009 0.000 0.773 357 S HN 0.301 nan 8.310 nan 0.000 0.507 358 K N 0.418 120.823 120.400 0.009 0.000 2.372 358 K HA 0.416 4.738 4.320 0.004 0.000 0.200 358 K C -0.255 176.364 176.600 0.032 0.000 1.022 358 K CA -0.112 56.151 56.287 -0.041 0.000 1.125 358 K CB 0.620 33.040 32.500 -0.134 0.000 0.855 358 K HN 0.283 nan 8.250 nan 0.000 0.524 359 V N 0.017 119.949 119.914 0.031 0.000 3.102 359 V HA 0.358 4.480 4.120 0.004 0.000 0.312 359 V C -2.005 173.868 176.094 -0.368 0.000 1.135 359 V CA -0.858 61.324 62.300 -0.196 0.000 1.022 359 V CB 2.240 34.025 31.823 -0.063 0.000 1.056 359 V HN 0.154 nan 8.190 nan 0.000 0.436 360 D N 2.698 122.613 120.400 -0.808 0.000 2.440 360 D HA 0.412 5.054 4.640 0.004 0.000 0.252 360 D C 0.386 176.366 176.300 -0.533 0.000 1.180 360 D CA -0.186 53.533 54.000 -0.468 0.000 0.894 360 D CB 1.186 41.858 40.800 -0.214 0.000 1.111 360 D HN 0.442 nan 8.370 nan 0.000 0.544 361 L N 2.463 123.530 121.223 -0.260 0.000 2.607 361 L HA 0.101 4.444 4.340 0.004 0.000 0.228 361 L C 1.617 178.476 176.870 -0.019 0.000 1.123 361 L CA 0.152 54.915 54.840 -0.128 0.000 0.890 361 L CB 0.060 42.121 42.059 0.002 0.000 1.103 361 L HN 0.385 nan 8.230 nan 0.000 0.468 362 T N -0.617 113.922 114.554 -0.025 0.000 2.897 362 T HA -0.196 4.156 4.350 0.004 0.000 0.271 362 T C 1.596 176.318 174.700 0.036 0.000 1.084 362 T CA 1.235 63.342 62.100 0.012 0.000 1.123 362 T CB -0.129 68.744 68.868 0.008 0.000 0.865 362 T HN 0.475 nan 8.240 nan 0.000 0.496 363 Q N 0.124 119.958 119.800 0.057 0.000 2.282 363 Q HA 0.137 4.479 4.340 0.004 0.000 0.206 363 Q C -0.020 176.029 176.000 0.082 0.000 0.878 363 Q CA 0.058 55.907 55.803 0.076 0.000 0.944 363 Q CB 0.538 29.338 28.738 0.102 0.000 1.100 363 Q HN 0.412 nan 8.270 nan 0.000 0.509 364 E N 0.780 121.032 120.200 0.086 0.000 2.283 364 E HA 0.035 4.387 4.350 0.004 0.000 0.278 364 E C 0.457 177.095 176.600 0.064 0.000 1.027 364 E CA 0.024 56.474 56.400 0.084 0.000 0.843 364 E CB 1.683 31.450 29.700 0.112 0.000 1.062 364 E HN -0.099 nan 8.360 nan 0.000 0.401 365 T N 1.442 116.028 114.554 0.053 0.000 3.043 365 T HA -0.049 4.304 4.350 0.004 0.000 0.263 365 T C 0.308 175.025 174.700 0.028 0.000 1.094 365 T CA 0.198 62.319 62.100 0.035 0.000 1.127 365 T CB 0.087 68.970 68.868 0.026 0.000 0.905 365 T HN 0.281 nan 8.240 nan 0.000 0.490 366 D N 0.774 121.203 120.400 0.048 0.000 2.423 366 D HA 0.201 4.843 4.640 0.004 0.000 0.238 366 D C 1.013 177.316 176.300 0.004 0.000 1.142 366 D CA 0.361 54.373 54.000 0.021 0.000 0.884 366 D CB 1.396 42.261 40.800 0.110 0.000 1.199 366 D HN 0.330 nan 8.370 nan 0.000 0.438 367 A N 3.454 126.235 122.820 -0.065 0.000 2.021 367 A HA -0.038 4.284 4.320 0.004 0.000 0.216 367 A C 0.950 178.524 177.584 -0.017 0.000 1.163 367 A CA 0.668 52.678 52.037 -0.044 0.000 0.676 367 A CB 0.309 19.265 19.000 -0.072 0.000 0.818 367 A HN 0.323 nan 8.150 nan 0.000 0.453 368 R N 0.168 120.646 120.500 -0.037 0.000 2.312 368 R HA 0.257 4.600 4.340 0.004 0.000 0.311 368 R C 0.501 176.935 176.300 0.224 0.000 1.004 368 R CA -0.330 55.817 56.100 0.079 0.000 0.902 368 R CB 1.096 31.438 30.300 0.070 0.000 1.073 368 R HN 0.382 nan 8.270 nan 0.000 0.457 369 K N 1.758 122.294 120.400 0.228 0.000 2.103 369 K HA -0.183 4.140 4.320 0.004 0.000 0.207 369 K C 1.021 177.916 176.600 0.492 0.000 1.048 369 K CA 2.062 58.538 56.287 0.316 0.000 0.930 369 K CB 0.174 32.832 32.500 0.264 0.000 0.716 369 K HN 0.598 nan 8.250 nan 0.000 0.444 370 D N -0.673 120.036 120.400 0.514 0.000 2.219 370 D HA -0.204 4.438 4.640 0.004 0.000 0.205 370 D C 1.589 178.107 176.300 0.363 0.000 0.970 370 D CA 1.147 55.478 54.000 0.550 0.000 0.851 370 D CB -0.526 40.560 40.800 0.476 0.000 0.943 370 D HN 0.279 nan 8.370 nan 0.000 0.488 371 Y N 1.352 121.782 120.300 0.217 0.000 2.153 371 Y HA 0.019 4.572 4.550 0.005 0.000 0.289 371 Y C 2.848 178.864 175.900 0.193 0.000 1.127 371 Y CA 1.268 59.488 58.100 0.200 0.000 1.131 371 Y CB -0.167 38.383 38.460 0.150 0.000 0.995 371 Y HN -0.152 nan 8.280 nan 0.000 0.505 372 R N -1.006 119.706 120.500 0.353 0.000 2.083 372 R HA -0.217 4.125 4.340 0.004 0.000 0.237 372 R C 2.179 178.604 176.300 0.209 0.000 1.137 372 R CA 1.894 58.139 56.100 0.241 0.000 0.951 372 R CB -0.906 29.515 30.300 0.200 0.000 0.851 372 R HN 0.310 nan 8.270 nan 0.000 0.434 373 F N 1.253 121.222 119.950 0.031 0.000 2.043 373 F HA -0.294 4.235 4.527 0.003 0.000 0.297 373 F C 2.538 178.260 175.800 -0.130 0.000 1.121 373 F CA 2.255 60.126 58.000 -0.215 0.000 1.199 373 F CB -0.908 37.621 39.000 -0.785 0.000 0.968 373 F HN -0.090 nan 8.300 nan 0.000 0.478 374 T N 0.206 114.625 114.554 -0.225 0.000 2.833 374 T HA -0.150 4.202 4.350 0.004 0.000 0.269 374 T C 2.101 176.738 174.700 -0.105 0.000 1.054 374 T CA 1.426 63.356 62.100 -0.284 0.000 1.135 374 T CB -0.266 68.515 68.868 -0.145 0.000 0.869 374 T HN 0.195 nan 8.240 nan 0.000 0.466 375 K N -0.282 120.128 120.400 0.017 0.000 2.025 375 K HA -0.081 4.241 4.320 0.004 0.000 0.207 375 K C 1.933 178.451 176.600 -0.136 0.000 1.049 375 K CA 1.280 57.541 56.287 -0.044 0.000 0.933 375 K CB -0.597 31.897 32.500 -0.009 0.000 0.714 375 K HN 0.508 nan 8.250 nan 0.000 0.438 376 W N 2.051 123.199 121.300 -0.253 0.000 2.333 376 W HA -0.239 4.423 4.660 0.003 0.000 0.316 376 W C 1.997 178.298 176.519 -0.364 0.000 1.215 376 W CA 1.581 58.767 57.345 -0.266 0.000 1.278 376 W CB -0.155 29.192 29.460 -0.189 0.000 1.154 376 W HN -0.046 nan 8.180 nan 0.000 0.486 377 M N -0.046 119.310 119.600 -0.407 0.000 2.082 377 M HA -0.228 4.254 4.480 0.004 0.000 0.258 377 M C 1.907 177.890 176.300 -0.529 0.000 1.069 377 M CA 2.380 57.294 55.300 -0.643 0.000 1.102 377 M CB -2.076 30.098 32.600 -0.709 0.000 1.336 377 M HN -0.010 nan 8.290 nan 0.000 0.404 378 T N 0.717 115.046 114.554 -0.375 0.000 2.652 378 T HA -0.164 4.188 4.350 0.004 0.000 0.267 378 T C 2.003 176.480 174.700 -0.372 0.000 1.039 378 T CA 1.556 63.493 62.100 -0.272 0.000 1.153 378 T CB -0.082 68.697 68.868 -0.147 0.000 0.863 378 T HN 0.372 nan 8.240 nan 0.000 0.428 379 K N 0.367 120.426 120.400 -0.568 0.000 2.103 379 K HA 0.074 4.396 4.320 0.004 0.000 0.204 379 K C 2.624 178.900 176.600 -0.539 0.000 1.052 379 K CA 1.076 56.914 56.287 -0.749 0.000 0.945 379 K CB 0.039 31.964 32.500 -0.957 0.000 0.722 379 K HN 0.125 nan 8.250 nan 0.000 0.443 380 S N -0.017 115.264 115.700 -0.698 0.000 2.468 380 S HA -0.039 4.433 4.470 0.004 0.000 0.226 380 S C 1.687 175.957 174.600 -0.549 0.000 1.051 380 S CA 0.757 58.517 58.200 -0.734 0.000 0.943 380 S CB 0.687 63.052 63.200 -1.391 0.000 0.810 380 S HN 0.272 nan 8.310 nan 0.000 0.509 381 V N -1.372 118.201 119.914 -0.569 0.000 3.556 381 V HA 0.597 4.719 4.120 0.004 0.000 0.287 381 V C 0.878 176.815 176.094 -0.262 0.000 1.422 381 V CA 0.606 62.669 62.300 -0.395 0.000 1.038 381 V CB -0.230 31.276 31.823 -0.528 0.000 0.850 381 V HN 0.485 nan 8.190 nan 0.000 0.437 382 G N 1.243 109.891 108.800 -0.253 0.000 2.198 382 G HA2 -0.215 3.748 3.960 0.004 0.000 0.257 382 G HA3 -0.215 3.748 3.960 0.004 0.000 0.257 382 G C -0.568 174.258 174.900 -0.123 0.000 1.042 382 G CA 0.665 45.676 45.100 -0.148 0.000 0.791 382 G HN 1.106 nan 8.290 nan 0.000 0.502 383 L N -0.250 120.871 121.223 -0.169 0.000 2.406 383 L HA 0.739 5.081 4.340 0.004 0.000 0.272 383 L C -0.222 176.614 176.870 -0.058 0.000 0.980 383 L CA -0.950 53.830 54.840 -0.100 0.000 0.831 383 L CB 1.984 43.963 42.059 -0.133 0.000 1.253 383 L HN 0.281 nan 8.230 nan 0.000 0.406 384 Q N 3.133 122.957 119.800 0.040 0.000 2.303 384 Q HA 0.700 5.042 4.340 0.004 0.000 0.257 384 Q C -0.322 175.797 176.000 0.199 0.000 0.941 384 Q CA -0.228 55.632 55.803 0.094 0.000 0.931 384 Q CB 1.424 30.242 28.738 0.132 0.000 1.215 384 Q HN 0.881 nan 8.270 nan 0.000 0.437 385 G N 3.106 111.981 108.800 0.125 0.000 3.016 385 G HA2 0.634 4.596 3.960 0.004 0.000 0.270 385 G HA3 0.634 4.596 3.960 0.004 0.000 0.270 385 G C -1.147 173.652 174.900 -0.169 0.000 1.352 385 G CA -0.510 44.591 45.100 0.001 0.000 1.060 385 G HN 0.577 nan 8.290 nan 0.000 0.538 386 I N 1.503 121.921 120.570 -0.255 0.000 2.498 386 I HA 0.362 4.535 4.170 0.004 0.000 0.290 386 I C -2.320 173.552 176.117 -0.410 0.000 1.032 386 I CA -2.764 58.272 61.300 -0.440 0.000 1.073 386 I CB 2.221 40.091 38.000 -0.218 0.000 1.251 386 I HN 0.206 nan 8.210 nan 0.000 0.426 387 P HA 0.277 nan 4.420 nan 0.000 0.282 387 P C -2.435 174.715 177.300 -0.250 0.000 1.274 387 P CA -1.522 61.345 63.100 -0.388 0.000 0.770 387 P CB 0.923 32.227 31.700 -0.659 0.000 0.867 388 P HA -0.128 nan 4.420 nan 0.000 0.225 388 P C 1.635 179.075 177.300 0.233 0.000 1.148 388 P CA 1.229 64.477 63.100 0.247 0.000 0.779 388 P CB -0.259 31.606 31.700 0.276 0.000 0.780 389 S N -0.504 115.326 115.700 0.216 0.000 2.474 389 S HA -0.026 4.446 4.470 0.004 0.000 0.235 389 S C 1.921 176.574 174.600 0.088 0.000 0.997 389 S CA 0.803 59.165 58.200 0.270 0.000 0.949 389 S CB -1.184 62.166 63.200 0.250 0.000 0.766 389 S HN 0.124 nan 8.310 nan 0.000 0.517 390 A N 0.211 122.933 122.820 -0.163 0.000 2.209 390 A HA 0.340 4.663 4.320 0.004 0.000 0.212 390 A C 1.225 178.330 177.584 -0.798 0.000 1.158 390 A CA 0.366 52.130 52.037 -0.456 0.000 0.742 390 A CB -0.761 17.803 19.000 -0.727 0.000 0.790 390 A HN 0.637 nan 8.150 nan 0.000 0.472 391 F N -2.533 117.138 119.950 -0.466 0.000 2.653 391 F HA 0.318 4.847 4.527 0.004 0.000 0.304 391 F C -0.097 174.939 175.800 -1.273 0.000 1.092 391 F CA -0.411 57.023 58.000 -0.943 0.000 1.279 391 F CB 0.221 38.784 39.000 -0.728 0.000 1.044 391 F HN 0.103 nan 8.300 nan 0.000 0.564 392 Y N 0.101 120.147 120.300 -0.422 0.000 2.409 392 Y HA 0.341 4.892 4.550 0.002 0.000 0.339 392 Y C 0.786 176.637 175.900 -0.081 0.000 1.033 392 Y CA -1.564 56.427 58.100 -0.183 0.000 1.094 392 Y CB 1.391 39.784 38.460 -0.112 0.000 1.210 392 Y HN -0.106 nan 8.280 nan 0.000 0.456 393 S N 0.677 116.415 115.700 0.064 0.000 2.563 393 S HA -0.045 4.427 4.470 0.004 0.000 0.284 393 S C 1.149 175.683 174.600 -0.110 0.000 1.331 393 S CA -0.327 57.677 58.200 -0.327 0.000 1.047 393 S CB 1.126 63.549 63.200 -1.295 0.000 0.859 393 S HN 0.867 nan 8.310 nan 0.000 0.514 394 E N 2.869 123.030 120.200 -0.064 0.000 2.086 394 E HA -0.137 4.216 4.350 0.004 0.000 0.205 394 E C -0.927 175.673 176.600 -0.000 0.000 1.027 394 E CA 2.349 58.739 56.400 -0.017 0.000 0.830 394 E CB -1.611 28.089 29.700 -0.001 0.000 0.751 394 E HN 0.680 nan 8.360 nan 0.000 0.456 395 P HA -0.104 nan 4.420 nan 0.000 0.220 395 P C 0.180 177.531 177.300 0.086 0.000 1.144 395 P CA 1.371 64.504 63.100 0.055 0.000 0.800 395 P CB 0.051 31.784 31.700 0.056 0.000 0.772 396 N N -1.994 116.678 118.700 -0.047 0.000 2.238 396 N HA 0.094 4.836 4.740 0.004 0.000 0.235 396 N C 0.830 176.017 175.510 -0.539 0.000 1.209 396 N CA -0.011 52.851 53.050 -0.312 0.000 0.879 396 N CB 0.116 38.520 38.487 -0.139 0.000 1.136 396 N HN 0.111 nan 8.380 nan 0.000 0.517 397 K N -0.046 120.217 120.400 -0.229 0.000 2.442 397 K HA -0.118 4.204 4.320 0.004 0.000 0.198 397 K C 1.233 177.696 176.600 -0.228 0.000 1.042 397 K CA 0.811 56.999 56.287 -0.164 0.000 0.958 397 K CB -0.047 32.445 32.500 -0.014 0.000 0.766 397 K HN 0.517 nan 8.250 nan 0.000 0.474 398 H N -0.663 118.325 119.070 -0.136 0.000 2.457 398 H HA -0.013 4.545 4.556 0.003 0.000 0.294 398 H C 1.627 176.869 175.328 -0.143 0.000 1.064 398 H CA 0.734 56.721 56.048 -0.102 0.000 1.330 398 H CB -0.464 29.249 29.762 -0.080 0.000 1.395 398 H HN 0.052 nan 8.280 nan 0.000 0.541 399 L N 0.302 121.098 121.223 -0.712 0.000 2.376 399 L HA 0.092 4.435 4.340 0.004 0.000 0.219 399 L C 2.292 179.007 176.870 -0.259 0.000 1.133 399 L CA 0.871 55.392 54.840 -0.532 0.000 0.816 399 L CB -0.071 41.466 42.059 -0.870 0.000 0.933 399 L HN 0.598 nan 8.230 nan 0.000 0.449 400 G N -1.292 107.354 108.800 -0.257 0.000 3.126 400 G HA2 -0.010 3.952 3.960 0.004 0.000 0.224 400 G HA3 -0.010 3.952 3.960 0.004 0.000 0.224 400 G C 1.220 176.325 174.900 0.342 0.000 1.142 400 G CA -0.255 45.015 45.100 0.282 0.000 0.759 400 G HN 0.252 nan 8.290 nan 0.000 0.550 401 E N 0.389 120.696 120.200 0.177 0.000 2.152 401 E HA -0.075 4.277 4.350 0.004 0.000 0.192 401 E C 1.072 177.693 176.600 0.035 0.000 0.983 401 E CA 0.656 57.146 56.400 0.151 0.000 0.818 401 E CB 0.220 29.964 29.700 0.074 0.000 0.758 401 E HN 0.150 nan 8.360 nan 0.000 0.467 402 D N -0.952 119.326 120.400 -0.202 0.000 2.340 402 D HA 0.060 4.703 4.640 0.004 0.000 0.220 402 D C -0.475 175.194 176.300 -1.052 0.000 1.039 402 D CA 0.364 53.850 54.000 -0.856 0.000 0.866 402 D CB 0.206 40.480 40.800 -0.877 0.000 0.913 402 D HN -0.000 nan 8.370 nan 0.000 0.523 403 F N -0.678 119.276 119.950 0.007 0.000 2.594 403 F HA 0.537 5.066 4.527 0.003 0.000 0.335 403 F C 0.133 176.215 175.800 0.471 0.000 1.058 403 F CA -1.222 56.916 58.000 0.230 0.000 0.981 403 F CB 1.666 40.779 39.000 0.189 0.000 1.289 403 F HN -0.420 nan 8.300 nan 0.000 0.490 404 V N 1.678 121.910 119.914 0.530 0.000 2.851 404 V HA 0.511 4.634 4.120 0.004 0.000 0.307 404 V C -1.464 174.610 176.094 -0.033 0.000 1.129 404 V CA -0.688 61.719 62.300 0.178 0.000 0.932 404 V CB 2.066 33.922 31.823 0.056 0.000 1.024 404 V HN 0.799 nan 8.190 nan 0.000 0.426 405 R N 5.008 125.414 120.500 -0.155 0.000 2.265 405 R HA 0.536 4.878 4.340 0.004 0.000 0.328 405 R C -1.850 174.373 176.300 -0.128 0.000 0.969 405 R CA -0.309 55.739 56.100 -0.087 0.000 0.832 405 R CB 1.135 31.407 30.300 -0.046 0.000 1.139 405 R HN 0.743 nan 8.270 nan 0.000 0.457 406 Y N 1.733 122.198 120.300 0.274 0.000 2.534 406 Y HA 0.404 4.956 4.550 0.004 0.000 0.329 406 Y C 0.182 176.310 175.900 0.380 0.000 1.154 406 Y CA -0.863 57.413 58.100 0.294 0.000 1.192 406 Y CB 1.435 40.058 38.460 0.272 0.000 1.275 406 Y HN 0.496 nan 8.280 nan 0.000 0.491 407 C N 3.377 122.955 119.300 0.464 0.000 2.322 407 C HA 0.514 4.976 4.460 0.004 0.000 0.324 407 C C 0.333 175.378 174.990 0.091 0.000 1.284 407 C CA -0.970 58.130 59.018 0.136 0.000 1.606 407 C CB -1.698 26.033 27.740 -0.016 0.000 2.251 407 C HN 0.779 nan 8.230 nan 0.000 0.502 408 F N 3.478 123.487 119.950 0.099 0.000 2.668 408 F HA 0.429 4.958 4.527 0.004 0.000 0.297 408 F C 0.152 176.050 175.800 0.163 0.000 1.124 408 F CA -1.134 56.947 58.000 0.135 0.000 1.353 408 F CB -0.545 38.538 39.000 0.138 0.000 0.992 408 F HN 0.458 nan 8.300 nan 0.000 0.524 409 F N 4.377 124.139 119.950 -0.314 0.000 2.669 409 F HA 0.434 4.963 4.527 0.003 0.000 0.353 409 F C -0.320 175.401 175.800 -0.131 0.000 1.192 409 F CA -1.277 56.527 58.000 -0.326 0.000 1.317 409 F CB -0.817 37.655 39.000 -0.880 0.000 1.652 409 F HN -0.038 nan 8.300 nan 0.000 0.608 410 K N 1.558 122.140 120.400 0.304 0.000 2.480 410 K HA 0.323 4.646 4.320 0.004 0.000 0.258 410 K C -0.351 176.413 176.600 0.273 0.000 0.990 410 K CA -1.083 55.343 56.287 0.231 0.000 0.857 410 K CB 1.791 34.351 32.500 0.100 0.000 1.384 410 K HN 0.125 nan 8.250 nan 0.000 0.446 411 K N 1.517 121.999 120.400 0.137 0.000 2.489 411 K HA -0.044 4.278 4.320 0.004 0.000 0.278 411 K C 0.536 177.102 176.600 -0.057 0.000 1.000 411 K CA 0.114 56.344 56.287 -0.094 0.000 1.012 411 K CB 0.358 32.817 32.500 -0.068 0.000 0.903 411 K HN 0.410 nan 8.250 nan 0.000 0.485 412 D N 2.957 123.286 120.400 -0.119 0.000 2.149 412 D HA -0.239 4.403 4.640 0.004 0.000 0.194 412 D C 1.502 177.713 176.300 -0.150 0.000 1.001 412 D CA 1.792 55.691 54.000 -0.168 0.000 0.849 412 D CB 0.149 40.831 40.800 -0.196 0.000 0.939 412 D HN 0.700 nan 8.370 nan 0.000 0.449 413 E N 0.270 120.407 120.200 -0.104 0.000 2.268 413 E HA -0.129 4.223 4.350 0.004 0.000 0.195 413 E C 1.501 178.071 176.600 -0.050 0.000 0.995 413 E CA 0.732 57.087 56.400 -0.074 0.000 0.836 413 E CB -0.105 29.563 29.700 -0.054 0.000 0.763 413 E HN 0.175 nan 8.360 nan 0.000 0.491 414 N N 0.628 119.309 118.700 -0.032 0.000 2.402 414 N HA 0.080 4.822 4.740 0.004 0.000 0.174 414 N C 1.938 177.453 175.510 0.008 0.000 1.027 414 N CA 0.367 53.413 53.050 -0.007 0.000 0.891 414 N CB 0.090 38.584 38.487 0.012 0.000 1.016 414 N HN 0.203 nan 8.380 nan 0.000 0.439 415 L N 1.451 122.698 121.223 0.040 0.000 2.042 415 L HA -0.203 4.139 4.340 0.004 0.000 0.210 415 L C 2.300 179.228 176.870 0.097 0.000 1.076 415 L CA 1.331 56.258 54.840 0.145 0.000 0.749 415 L CB -0.412 41.776 42.059 0.216 0.000 0.893 415 L HN 0.160 nan 8.230 nan 0.000 0.432 416 Q N -0.028 119.765 119.800 -0.011 0.000 2.050 416 Q HA -0.262 4.080 4.340 0.004 0.000 0.202 416 Q C 2.238 178.197 176.000 -0.068 0.000 0.980 416 Q CA 1.699 57.505 55.803 0.004 0.000 0.840 416 Q CB -0.180 28.539 28.738 -0.033 0.000 0.898 416 Q HN 0.353 nan 8.270 nan 0.000 0.424 417 K N 0.527 120.889 120.400 -0.063 0.000 2.074 417 K HA -0.204 4.118 4.320 0.004 0.000 0.209 417 K C 2.008 178.537 176.600 -0.118 0.000 1.048 417 K CA 1.314 57.561 56.287 -0.067 0.000 0.926 417 K CB -0.161 32.313 32.500 -0.042 0.000 0.713 417 K HN 0.208 nan 8.250 nan 0.000 0.444 418 A N 0.907 123.633 122.820 -0.157 0.000 1.873 418 A HA -0.045 4.277 4.320 0.004 0.000 0.215 418 A C 2.351 179.633 177.584 -0.503 0.000 1.186 418 A CA 1.682 53.574 52.037 -0.242 0.000 0.616 418 A CB -0.895 18.019 19.000 -0.144 0.000 0.823 418 A HN 0.472 nan 8.150 nan 0.000 0.442 419 A N 0.227 122.492 122.820 -0.925 0.000 1.948 419 A HA -0.253 4.069 4.320 0.004 0.000 0.220 419 A C 2.087 179.471 177.584 -0.332 0.000 1.177 419 A CA 2.011 53.481 52.037 -0.944 0.000 0.636 419 A CB -0.560 17.949 19.000 -0.819 0.000 0.815 419 A HN 0.734 nan 8.150 nan 0.000 0.449 420 E N -0.147 119.933 120.200 -0.200 0.000 2.107 420 E HA -0.150 4.202 4.350 0.004 0.000 0.191 420 E C 1.920 178.499 176.600 -0.035 0.000 0.982 420 E CA 1.197 57.549 56.400 -0.080 0.000 0.809 420 E CB -0.261 29.407 29.700 -0.052 0.000 0.756 420 E HN 0.631 nan 8.360 nan 0.000 0.459 421 I N 1.162 121.698 120.570 -0.057 0.000 2.179 421 I HA -0.282 3.890 4.170 0.004 0.000 0.242 421 I C 2.571 178.752 176.117 0.106 0.000 1.088 421 I CA 0.957 62.254 61.300 -0.005 0.000 1.357 421 I CB -0.135 37.825 38.000 -0.067 0.000 1.051 421 I HN 0.146 nan 8.210 nan 0.000 0.409 422 L N -0.018 121.260 121.223 0.091 0.000 2.083 422 L HA -0.217 4.125 4.340 0.004 0.000 0.209 422 L C 2.719 179.756 176.870 0.277 0.000 1.083 422 L CA 1.219 56.238 54.840 0.298 0.000 0.752 422 L CB -0.733 41.494 42.059 0.279 0.000 0.899 422 L HN 0.263 nan 8.230 nan 0.000 0.433 423 R N 0.941 121.515 120.500 0.123 0.000 2.075 423 R HA -0.158 4.184 4.340 0.004 0.000 0.232 423 R C 2.212 178.567 176.300 0.091 0.000 1.126 423 R CA 1.469 57.622 56.100 0.088 0.000 0.963 423 R CB 0.068 30.388 30.300 0.032 0.000 0.858 423 R HN 0.301 nan 8.270 nan 0.000 0.435 424 K N -0.768 119.697 120.400 0.108 0.000 2.076 424 K HA -0.142 4.180 4.320 0.004 0.000 0.204 424 K C 1.650 178.342 176.600 0.152 0.000 1.051 424 K CA 1.278 57.625 56.287 0.099 0.000 0.949 424 K CB -0.374 32.173 32.500 0.078 0.000 0.726 424 K HN 0.202 nan 8.250 nan 0.000 0.443 425 W N 2.848 124.169 121.300 0.036 0.000 2.325 425 W HA -0.215 4.447 4.660 0.004 0.000 0.299 425 W C 1.564 178.146 176.519 0.104 0.000 1.215 425 W CA 1.422 58.811 57.345 0.073 0.000 1.244 425 W CB 0.006 29.516 29.460 0.083 0.000 1.140 425 W HN -0.149 nan 8.180 nan 0.000 0.523 426 K N 0.772 121.098 120.400 -0.123 0.000 2.281 426 K HA -0.069 4.254 4.320 0.004 0.000 0.203 426 K C 1.665 178.146 176.600 -0.199 0.000 1.046 426 K CA 1.265 57.378 56.287 -0.291 0.000 0.938 426 K CB -1.016 31.436 32.500 -0.080 0.000 0.737 426 K HN 0.390 nan 8.250 nan 0.000 0.458 427 G N 0.216 108.960 108.800 -0.093 0.000 2.632 427 G HA2 -0.428 3.535 3.960 0.004 0.000 0.322 427 G HA3 -0.428 3.535 3.960 0.004 0.000 0.322 427 G C 0.811 175.679 174.900 -0.053 0.000 1.326 427 G CA 1.716 46.784 45.100 -0.053 0.000 0.986 427 G HN 0.446 nan 8.290 nan 0.000 0.541 428 S N -2.048 113.622 115.700 -0.049 0.000 2.599 428 S HA 0.497 4.969 4.470 0.004 0.000 0.236 428 S C 1.336 175.901 174.600 -0.058 0.000 1.077 428 S CA 1.127 59.301 58.200 -0.044 0.000 0.906 428 S CB 0.305 63.491 63.200 -0.023 0.000 0.804 428 S HN 0.908 nan 8.310 nan 0.000 0.497 429 S N 0.000 115.663 115.700 -0.061 0.000 2.498 429 S HA 0.000 4.472 4.470 0.004 0.000 0.327 429 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 429 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517