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 2za2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGFKVKLEKR RNAINTCLCI GLDPDEKDIE NFMKNEKENN YNNIKKNLKE DATA SEQUENCE KYINNVSIKK DILLKAPXXX IREEKSEEFF YFFNHFCFYI INETNKYALT DATA SEQUENCE FKMNFAFYIP YGSVGIDVLK NVFDYLYELN IPTILDMKIN DIGNTVKNYR DATA SEQUENCE KFIFEYLKSD SCTVNIYMGT NMLKDICYDE EKNKYYSAFV LVKTTNPDSA DATA SEQUENCE IFQKNLSLDN KQAYVIMAQE ALNMSSYLNL EQNNEFIGFV VGANSYDEMN DATA SEQUENCE YIRTYFPNCY ILSPGIGXXX XXLHKTLTNG YHKSYEKILI NIGRAITKNP DATA SEQUENCE YPQKAAQMYY DQINAILK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.617 32.600 0.027 0.000 1.302 2 G N -0.420 108.412 108.800 0.054 0.000 2.476 2 G HA2 0.484 4.445 3.960 0.001 0.000 0.269 2 G HA3 0.484 4.445 3.960 0.001 0.000 0.269 2 G C 0.167 175.140 174.900 0.121 0.000 1.195 2 G CA 0.302 45.441 45.100 0.066 0.000 0.843 2 G HN 1.116 nan 8.290 nan 0.000 0.545 3 F N 1.124 121.051 119.950 -0.040 0.000 2.187 3 F HA 0.113 4.641 4.527 0.001 0.000 0.295 3 F C 2.427 178.214 175.800 -0.022 0.000 1.091 3 F CA 1.325 59.296 58.000 -0.049 0.000 1.308 3 F CB 0.096 39.002 39.000 -0.156 0.000 1.030 3 F HN 0.505 nan 8.300 nan 0.000 0.487 4 K N 0.223 120.569 120.400 -0.090 0.000 2.097 4 K HA -0.111 4.209 4.320 0.001 0.000 0.206 4 K C 1.896 178.466 176.600 -0.049 0.000 1.049 4 K CA 1.780 58.022 56.287 -0.074 0.000 0.933 4 K CB -0.199 32.356 32.500 0.092 0.000 0.717 4 K HN 0.321 nan 8.250 nan 0.000 0.442 5 V N -1.660 118.238 119.914 -0.027 0.000 2.951 5 V HA -0.012 4.109 4.120 0.001 0.000 0.255 5 V C 2.086 178.160 176.094 -0.033 0.000 1.088 5 V CA 1.142 63.431 62.300 -0.019 0.000 1.109 5 V CB -0.388 31.431 31.823 -0.006 0.000 0.724 5 V HN 0.192 nan 8.190 nan 0.000 0.471 6 K N 0.430 120.803 120.400 -0.045 0.000 2.025 6 K HA 0.002 4.322 4.320 0.001 0.000 0.207 6 K C 2.134 178.696 176.600 -0.062 0.000 1.049 6 K CA 1.744 58.015 56.287 -0.027 0.000 0.933 6 K CB -0.238 32.287 32.500 0.042 0.000 0.714 6 K HN 0.515 nan 8.250 nan 0.000 0.438 7 L N 0.931 122.062 121.223 -0.153 0.000 2.093 7 L HA -0.147 4.193 4.340 0.001 0.000 0.208 7 L C 1.524 178.355 176.870 -0.064 0.000 1.085 7 L CA 1.236 56.009 54.840 -0.112 0.000 0.755 7 L CB -0.402 41.553 42.059 -0.173 0.000 0.904 7 L HN 0.302 nan 8.230 nan 0.000 0.435 8 E N -0.412 119.752 120.200 -0.060 0.000 2.301 8 E HA -0.084 4.267 4.350 0.001 0.000 0.195 8 E C 1.069 177.636 176.600 -0.056 0.000 1.171 8 E CA 0.226 56.584 56.400 -0.071 0.000 1.142 8 E CB 0.307 29.980 29.700 -0.044 0.000 1.218 8 E HN 0.224 nan 8.360 nan 0.000 0.448 9 K N 0.586 120.961 120.400 -0.041 0.000 2.638 9 K HA 0.212 4.532 4.320 0.001 0.000 0.207 9 K C 1.735 178.332 176.600 -0.006 0.000 1.429 9 K CA -0.019 56.256 56.287 -0.021 0.000 0.957 9 K CB -0.041 32.449 32.500 -0.017 0.000 1.733 9 K HN 0.018 nan 8.250 nan 0.000 0.474 10 R N 1.068 121.568 120.500 -0.000 0.000 2.377 10 R HA -0.025 4.316 4.340 0.001 0.000 0.207 10 R C 1.966 178.297 176.300 0.051 0.000 1.075 10 R CA 0.898 57.012 56.100 0.024 0.000 1.035 10 R CB -0.024 30.294 30.300 0.029 0.000 0.857 10 R HN 0.138 nan 8.270 nan 0.000 0.475 11 R N 0.298 120.805 120.500 0.012 0.000 2.062 11 R HA -0.103 4.237 4.340 0.001 0.000 0.231 11 R C 1.397 177.765 176.300 0.113 0.000 1.136 11 R CA 1.935 58.030 56.100 -0.009 0.000 0.948 11 R CB -0.244 29.912 30.300 -0.239 0.000 0.845 11 R HN 0.384 nan 8.270 nan 0.000 0.430 12 N N 0.308 119.046 118.700 0.063 0.000 2.006 12 N HA -0.122 4.619 4.740 0.001 0.000 0.196 12 N C 0.494 176.076 175.510 0.121 0.000 1.057 12 N CA 0.717 53.829 53.050 0.104 0.000 0.853 12 N CB -0.318 38.202 38.487 0.055 0.000 1.051 12 N HN 0.251 nan 8.380 nan 0.000 0.423 13 A N 1.507 124.375 122.820 0.080 0.000 2.586 13 A HA 0.120 4.441 4.320 0.001 0.000 0.231 13 A C 0.757 178.411 177.584 0.116 0.000 1.055 13 A CA 0.091 52.172 52.037 0.074 0.000 0.756 13 A CB -0.698 18.325 19.000 0.038 0.000 0.988 13 A HN 0.561 nan 8.150 nan 0.000 0.509 14 I N -0.822 119.820 120.570 0.120 0.000 3.738 14 I HA -0.255 3.916 4.170 0.001 0.000 0.126 14 I C -0.406 175.881 176.117 0.284 0.000 1.027 14 I CA 0.360 61.764 61.300 0.174 0.000 2.739 14 I CB -1.862 36.177 38.000 0.065 0.000 1.336 14 I HN 0.595 nan 8.210 nan 0.000 0.342 15 N N 4.123 122.993 118.700 0.284 0.000 2.348 15 N HA 0.061 4.802 4.740 0.001 0.000 0.286 15 N C 0.233 175.889 175.510 0.243 0.000 1.371 15 N CA 1.267 54.491 53.050 0.289 0.000 0.966 15 N CB 0.517 39.081 38.487 0.128 0.000 1.356 15 N HN 0.783 nan 8.380 nan 0.000 0.490 16 T N -0.426 114.346 114.554 0.363 0.000 2.827 16 T HA 0.233 4.584 4.350 0.001 0.000 0.328 16 T C 0.009 174.928 174.700 0.365 0.000 1.598 16 T CA -0.753 61.518 62.100 0.285 0.000 1.043 16 T CB 0.234 69.387 68.868 0.475 0.000 1.447 16 T HN 0.552 nan 8.240 nan 0.000 0.491 17 C N 3.280 122.736 119.300 0.259 0.000 3.115 17 C HA 0.714 5.174 4.460 0.001 0.000 0.277 17 C C 0.447 175.525 174.990 0.146 0.000 1.460 17 C CA -0.650 58.511 59.018 0.238 0.000 1.789 17 C CB -1.891 25.996 27.740 0.246 0.000 2.674 17 C HN 0.796 nan 8.230 nan 0.000 0.582 18 L N 1.995 123.302 121.223 0.141 0.000 2.453 18 L HA 0.481 4.821 4.340 0.001 0.000 0.272 18 L C -0.114 176.767 176.870 0.018 0.000 1.182 18 L CA 0.232 55.119 54.840 0.079 0.000 0.858 18 L CB 0.577 42.711 42.059 0.124 0.000 1.120 18 L HN 0.572 nan 8.230 nan 0.000 0.474 19 C N 7.183 126.455 119.300 -0.047 0.000 2.344 19 C HA 0.542 5.003 4.460 0.001 0.000 0.326 19 C C -0.014 174.849 174.990 -0.212 0.000 1.201 19 C CA -0.993 57.960 59.018 -0.109 0.000 1.410 19 C CB -0.833 26.881 27.740 -0.043 0.000 2.070 19 C HN 0.780 nan 8.230 nan 0.000 0.445 20 I N 5.332 125.644 120.570 -0.431 0.000 2.441 20 I HA 0.361 4.531 4.170 0.001 0.000 0.287 20 I C 1.177 177.106 176.117 -0.312 0.000 1.049 20 I CA 0.469 61.486 61.300 -0.472 0.000 1.381 20 I CB 0.997 38.489 38.000 -0.847 0.000 1.409 20 I HN 0.866 nan 8.210 nan 0.000 0.523 21 G N 7.036 115.741 108.800 -0.159 0.000 2.377 21 G HA2 0.466 4.427 3.960 0.001 0.000 0.316 21 G HA3 0.466 4.427 3.960 0.001 0.000 0.316 21 G C -0.860 174.029 174.900 -0.018 0.000 1.115 21 G CA -0.422 44.644 45.100 -0.056 0.000 0.952 21 G HN 0.419 nan 8.290 nan 0.000 0.441 22 L N 2.644 123.912 121.223 0.074 0.000 2.302 22 L HA 0.478 4.818 4.340 0.001 0.000 0.285 22 L C -0.793 176.122 176.870 0.074 0.000 1.090 22 L CA -0.548 54.354 54.840 0.104 0.000 0.866 22 L CB 0.906 43.096 42.059 0.219 0.000 1.244 22 L HN 0.311 nan 8.230 nan 0.000 0.435 23 D N 5.959 126.257 120.400 -0.171 0.000 2.886 23 D HA 0.226 4.867 4.640 0.001 0.000 0.355 23 D C -2.514 173.344 176.300 -0.737 0.000 1.274 23 D CA -1.047 52.555 54.000 -0.663 0.000 0.836 23 D CB 0.440 40.525 40.800 -1.192 0.000 1.109 23 D HN 0.351 nan 8.370 nan 0.000 0.488 24 P HA -0.042 nan 4.420 nan 0.000 0.258 24 P C -0.131 177.101 177.300 -0.113 0.000 1.187 24 P CA 0.275 63.355 63.100 -0.032 0.000 0.767 24 P CB 1.043 32.889 31.700 0.244 0.000 0.770 25 D N 2.179 122.546 120.400 -0.054 0.000 2.478 25 D HA 0.084 4.725 4.640 0.001 0.000 0.263 25 D C 0.945 177.241 176.300 -0.006 0.000 1.153 25 D CA -0.769 53.283 54.000 0.086 0.000 1.038 25 D CB 1.121 42.003 40.800 0.137 0.000 1.120 25 D HN 0.331 nan 8.370 nan 0.000 0.564 26 E N -0.472 119.778 120.200 0.083 0.000 2.160 26 E HA -0.208 4.142 4.350 0.001 0.000 0.195 26 E C 1.533 178.104 176.600 -0.049 0.000 0.991 26 E CA 1.320 57.743 56.400 0.038 0.000 0.810 26 E CB 0.070 29.825 29.700 0.091 0.000 0.742 26 E HN 0.486 nan 8.360 nan 0.000 0.466 27 K N -0.825 119.543 120.400 -0.052 0.000 2.393 27 K HA 0.046 4.366 4.320 0.001 0.000 0.193 27 K C 0.909 177.421 176.600 -0.145 0.000 1.026 27 K CA 0.528 56.766 56.287 -0.081 0.000 1.064 27 K CB 0.459 32.930 32.500 -0.047 0.000 0.833 27 K HN -0.067 nan 8.250 nan 0.000 0.521 28 D N 1.619 121.893 120.400 -0.211 0.000 2.234 28 D HA 0.038 4.679 4.640 0.001 0.000 0.205 28 D C 1.725 177.635 176.300 -0.650 0.000 0.962 28 D CA 0.731 54.482 54.000 -0.415 0.000 0.855 28 D CB 0.122 40.688 40.800 -0.389 0.000 0.951 28 D HN 0.262 nan 8.370 nan 0.000 0.500 29 I N 0.358 120.673 120.570 -0.425 0.000 2.584 29 I HA -0.089 4.082 4.170 0.001 0.000 0.255 29 I C 2.171 178.206 176.117 -0.137 0.000 1.145 29 I CA 0.573 61.694 61.300 -0.297 0.000 1.462 29 I CB 0.026 37.893 38.000 -0.222 0.000 1.102 29 I HN -0.070 nan 8.210 nan 0.000 0.433 30 E N 1.111 121.233 120.200 -0.130 0.000 2.006 30 E HA -0.243 4.108 4.350 0.001 0.000 0.192 30 E C 1.817 178.333 176.600 -0.140 0.000 0.993 30 E CA 1.524 57.854 56.400 -0.116 0.000 0.808 30 E CB -0.097 29.545 29.700 -0.096 0.000 0.764 30 E HN 0.328 nan 8.360 nan 0.000 0.449 31 N N 0.563 119.183 118.700 -0.133 0.000 2.023 31 N HA -0.280 4.460 4.740 0.001 0.000 0.200 31 N C 1.675 177.114 175.510 -0.118 0.000 1.048 31 N CA 1.917 54.896 53.050 -0.118 0.000 0.872 31 N CB -0.585 37.840 38.487 -0.103 0.000 1.070 31 N HN 0.134 nan 8.380 nan 0.000 0.441 32 F N 0.459 120.233 119.950 -0.294 0.000 2.147 32 F HA -0.236 4.292 4.527 0.000 0.000 0.301 32 F C 2.470 178.153 175.800 -0.195 0.000 1.084 32 F CA 1.883 59.735 58.000 -0.246 0.000 1.268 32 F CB -0.349 38.458 39.000 -0.323 0.000 1.009 32 F HN 0.263 nan 8.300 nan 0.000 0.486 33 M N -0.127 119.340 119.600 -0.222 0.000 2.123 33 M HA -0.187 4.293 4.480 0.001 0.000 0.263 33 M C 2.065 178.114 176.300 -0.419 0.000 1.069 33 M CA 1.504 56.456 55.300 -0.580 0.000 1.133 33 M CB -0.215 31.947 32.600 -0.729 0.000 1.356 33 M HN -0.072 nan 8.290 nan 0.000 0.415 34 K N 0.564 120.797 120.400 -0.279 0.000 2.002 34 K HA -0.090 4.231 4.320 0.001 0.000 0.209 34 K C 1.570 178.055 176.600 -0.191 0.000 1.048 34 K CA 1.270 57.439 56.287 -0.196 0.000 0.930 34 K CB -1.422 30.990 32.500 -0.146 0.000 0.714 34 K HN 0.437 nan 8.250 nan 0.000 0.438 35 N N 1.103 119.673 118.700 -0.216 0.000 2.513 35 N HA -0.154 4.587 4.740 0.001 0.000 0.187 35 N C 1.359 176.714 175.510 -0.258 0.000 1.056 35 N CA 0.882 53.801 53.050 -0.217 0.000 0.907 35 N CB 0.213 38.567 38.487 -0.222 0.000 0.954 35 N HN 0.245 nan 8.380 nan 0.000 0.445 36 E N 0.355 120.385 120.200 -0.282 0.000 2.201 36 E HA 0.152 4.503 4.350 0.001 0.000 0.193 36 E C 0.491 177.089 176.600 -0.003 0.000 0.957 36 E CA 0.586 56.904 56.400 -0.136 0.000 0.858 36 E CB 0.245 29.876 29.700 -0.115 0.000 0.816 36 E HN 0.040 nan 8.360 nan 0.000 0.475 37 K N 0.839 121.230 120.400 -0.015 0.000 2.968 37 K HA 0.069 4.390 4.320 0.001 0.000 0.249 37 K C 0.017 176.504 176.600 -0.188 0.000 1.062 37 K CA 0.325 56.589 56.287 -0.038 0.000 1.215 37 K CB 0.116 32.636 32.500 0.033 0.000 1.097 37 K HN 0.145 nan 8.250 nan 0.000 0.462 38 E N -1.081 118.974 120.200 -0.242 0.000 2.521 38 E HA 0.037 4.387 4.350 0.001 0.000 0.199 38 E C 0.005 176.489 176.600 -0.193 0.000 1.006 38 E CA -0.119 56.166 56.400 -0.190 0.000 1.630 38 E CB 0.400 30.019 29.700 -0.135 0.000 2.725 38 E HN 0.128 nan 8.360 nan 0.000 1.103 39 N N 2.220 120.798 118.700 -0.202 0.000 2.558 39 N HA 0.092 4.833 4.740 0.001 0.000 0.281 39 N C -0.268 175.129 175.510 -0.189 0.000 1.219 39 N CA 0.109 53.066 53.050 -0.155 0.000 0.942 39 N CB 0.085 38.505 38.487 -0.113 0.000 1.241 39 N HN 0.284 nan 8.380 nan 0.000 0.511 40 N N 1.114 119.621 118.700 -0.321 0.000 2.678 40 N HA -0.293 4.448 4.740 0.001 0.000 0.249 40 N C -1.117 174.219 175.510 -0.290 0.000 1.119 40 N CA 0.288 53.100 53.050 -0.397 0.000 0.718 40 N CB -1.135 37.249 38.487 -0.172 0.000 1.060 40 N HN 0.450 nan 8.380 nan 0.000 0.552 41 Y N -2.856 117.425 120.300 -0.031 0.000 3.178 41 Y HA -0.339 4.212 4.550 0.002 0.000 0.200 41 Y C 1.316 177.193 175.900 -0.038 0.000 1.427 41 Y CA 0.510 58.593 58.100 -0.027 0.000 1.250 41 Y CB -2.367 36.112 38.460 0.032 0.000 1.421 41 Y HN 0.427 nan 8.280 nan 0.000 0.506 42 N N 1.101 119.825 118.700 0.040 0.000 2.000 42 N HA -0.248 4.492 4.740 0.001 0.000 0.197 42 N C 1.622 177.170 175.510 0.065 0.000 1.076 42 N CA 1.648 54.720 53.050 0.037 0.000 0.869 42 N CB -0.075 38.417 38.487 0.010 0.000 1.068 42 N HN 0.521 nan 8.380 nan 0.000 0.426 43 N N 1.133 119.865 118.700 0.053 0.000 2.069 43 N HA -0.219 4.522 4.740 0.001 0.000 0.196 43 N C 2.035 177.634 175.510 0.149 0.000 1.024 43 N CA 1.382 54.525 53.050 0.154 0.000 0.869 43 N CB -0.696 37.880 38.487 0.149 0.000 1.035 43 N HN 0.434 nan 8.380 nan 0.000 0.434 44 I N 1.413 122.024 120.570 0.068 0.000 2.145 44 I HA -0.304 3.867 4.170 0.001 0.000 0.244 44 I C 2.169 178.224 176.117 -0.103 0.000 1.075 44 I CA 1.495 62.726 61.300 -0.114 0.000 1.332 44 I CB -0.212 37.697 38.000 -0.151 0.000 1.033 44 I HN 0.165 nan 8.210 nan 0.000 0.410 45 K N 0.592 121.000 120.400 0.013 0.000 2.211 45 K HA -0.133 4.188 4.320 0.001 0.000 0.203 45 K C 2.002 178.635 176.600 0.056 0.000 1.050 45 K CA 0.987 57.296 56.287 0.037 0.000 0.945 45 K CB 0.009 32.551 32.500 0.069 0.000 0.732 45 K HN 0.352 nan 8.250 nan 0.000 0.451 46 K N 0.412 120.862 120.400 0.083 0.000 2.155 46 K HA -0.050 4.270 4.320 0.001 0.000 0.203 46 K C 1.598 178.268 176.600 0.117 0.000 1.052 46 K CA 1.220 57.569 56.287 0.104 0.000 0.948 46 K CB -0.131 32.452 32.500 0.138 0.000 0.728 46 K HN 0.196 nan 8.250 nan 0.000 0.448 47 N N 1.222 120.003 118.700 0.134 0.000 2.080 47 N HA -0.100 4.641 4.740 0.001 0.000 0.189 47 N C 1.802 177.395 175.510 0.138 0.000 1.036 47 N CA 0.832 53.987 53.050 0.175 0.000 0.846 47 N CB -0.156 38.478 38.487 0.245 0.000 1.015 47 N HN 0.004 nan 8.380 nan 0.000 0.423 48 L N 1.291 122.564 121.223 0.083 0.000 2.129 48 L HA -0.220 4.120 4.340 0.001 0.000 0.212 48 L C 2.481 179.397 176.870 0.077 0.000 1.087 48 L CA 1.184 56.076 54.840 0.087 0.000 0.757 48 L CB -0.418 41.670 42.059 0.049 0.000 0.896 48 L HN 0.271 nan 8.230 nan 0.000 0.434 49 K N 0.312 120.753 120.400 0.068 0.000 2.103 49 K HA -0.079 4.242 4.320 0.001 0.000 0.204 49 K C 0.557 177.187 176.600 0.050 0.000 1.052 49 K CA 0.337 56.656 56.287 0.053 0.000 0.945 49 K CB 0.172 32.702 32.500 0.049 0.000 0.722 49 K HN 0.102 nan 8.250 nan 0.000 0.443 50 E N 2.045 122.289 120.200 0.073 0.000 2.641 50 E HA -0.156 4.194 4.350 0.001 0.000 0.272 50 E C 0.830 177.459 176.600 0.048 0.000 0.990 50 E CA 0.218 56.663 56.400 0.074 0.000 0.971 50 E CB 0.539 30.320 29.700 0.134 0.000 0.967 50 E HN 0.121 nan 8.360 nan 0.000 0.464 51 K N 2.362 122.765 120.400 0.004 0.000 1.969 51 K HA -0.185 4.136 4.320 0.001 0.000 0.223 51 K C 1.832 178.361 176.600 -0.119 0.000 1.048 51 K CA 1.714 57.938 56.287 -0.106 0.000 0.983 51 K CB -0.687 31.693 32.500 -0.200 0.000 0.738 51 K HN 0.514 nan 8.250 nan 0.000 0.446 52 Y N 0.741 121.010 120.300 -0.051 0.000 2.632 52 Y HA 0.032 4.582 4.550 0.000 0.000 0.301 52 Y C 1.884 177.843 175.900 0.099 0.000 1.172 52 Y CA 0.125 58.200 58.100 -0.042 0.000 1.328 52 Y CB -0.278 38.061 38.460 -0.203 0.000 1.016 52 Y HN 0.195 nan 8.280 nan 0.000 0.529 53 I N 0.600 121.348 120.570 0.297 0.000 2.953 53 I HA -0.325 3.845 4.170 0.001 0.000 0.271 53 I C 1.914 178.097 176.117 0.109 0.000 1.286 53 I CA 1.231 62.602 61.300 0.118 0.000 1.449 53 I CB -0.223 37.791 38.000 0.022 0.000 1.086 53 I HN 0.407 nan 8.210 nan 0.000 0.483 54 N N 0.707 119.472 118.700 0.109 0.000 2.461 54 N HA -0.065 4.676 4.740 0.001 0.000 0.188 54 N C 0.646 176.216 175.510 0.099 0.000 1.134 54 N CA 0.243 53.343 53.050 0.084 0.000 0.878 54 N CB 0.100 38.613 38.487 0.044 0.000 0.972 54 N HN 0.398 nan 8.380 nan 0.000 0.456 55 N N 0.300 119.085 118.700 0.141 0.000 2.322 55 N HA 0.026 4.766 4.740 0.001 0.000 0.194 55 N C -0.195 175.391 175.510 0.126 0.000 1.126 55 N CA -0.082 53.053 53.050 0.142 0.000 0.845 55 N CB 0.769 39.371 38.487 0.191 0.000 0.976 55 N HN 0.077 nan 8.380 nan 0.000 0.475 56 V N -1.320 118.671 119.914 0.129 0.000 2.732 56 V HA 0.346 4.466 4.120 0.001 0.000 0.297 56 V C 1.090 177.235 176.094 0.086 0.000 1.060 56 V CA -0.416 61.958 62.300 0.123 0.000 1.038 56 V CB 1.636 33.567 31.823 0.180 0.000 1.003 56 V HN 0.164 nan 8.190 nan 0.000 0.481 57 S N 2.516 118.250 115.700 0.058 0.000 2.497 57 S HA 0.360 4.831 4.470 0.001 0.000 0.218 57 S C 0.314 174.945 174.600 0.052 0.000 1.023 57 S CA -0.018 58.208 58.200 0.043 0.000 0.913 57 S CB -0.185 63.019 63.200 0.007 0.000 0.800 57 S HN 0.571 nan 8.310 nan 0.000 0.505 58 I N 2.564 123.175 120.570 0.070 0.000 2.331 58 I HA 0.375 4.545 4.170 0.001 0.000 0.292 58 I C 0.184 176.351 176.117 0.084 0.000 0.998 58 I CA -0.689 60.651 61.300 0.067 0.000 1.267 58 I CB 0.753 38.801 38.000 0.080 0.000 1.386 58 I HN 0.122 nan 8.210 nan 0.000 0.476 59 K N 4.141 124.544 120.400 0.005 0.000 3.451 59 K HA -0.269 4.051 4.320 0.001 0.000 0.273 59 K C 1.211 177.886 176.600 0.125 0.000 0.944 59 K CA 0.569 56.850 56.287 -0.009 0.000 0.734 59 K CB -0.594 31.734 32.500 -0.287 0.000 1.437 59 K HN 0.664 nan 8.250 nan 0.000 0.454 60 K N 1.215 121.671 120.400 0.093 0.000 2.167 60 K HA -0.129 4.191 4.320 0.001 0.000 0.203 60 K C 1.470 178.131 176.600 0.102 0.000 1.052 60 K CA 1.677 58.024 56.287 0.101 0.000 0.956 60 K CB 0.187 32.736 32.500 0.080 0.000 0.735 60 K HN 0.409 nan 8.250 nan 0.000 0.451 61 D N 0.720 121.168 120.400 0.081 0.000 2.263 61 D HA -0.196 4.445 4.640 0.001 0.000 0.208 61 D C 1.725 178.086 176.300 0.102 0.000 0.971 61 D CA 1.137 55.181 54.000 0.074 0.000 0.867 61 D CB -0.227 40.602 40.800 0.047 0.000 0.929 61 D HN 0.402 nan 8.370 nan 0.000 0.492 62 I N -0.231 120.424 120.570 0.142 0.000 2.628 62 I HA -0.026 4.144 4.170 0.001 0.000 0.255 62 I C 2.450 178.769 176.117 0.338 0.000 1.119 62 I CA 0.060 61.486 61.300 0.211 0.000 1.448 62 I CB 0.019 38.162 38.000 0.239 0.000 1.133 62 I HN -0.109 nan 8.210 nan 0.000 0.438 63 L N 0.649 122.024 121.223 0.253 0.000 2.261 63 L HA -0.166 4.175 4.340 0.001 0.000 0.216 63 L C 1.822 178.831 176.870 0.232 0.000 1.114 63 L CA 1.298 56.170 54.840 0.053 0.000 0.777 63 L CB -0.203 41.766 42.059 -0.149 0.000 0.910 63 L HN 0.335 nan 8.230 nan 0.000 0.440 64 L N -1.361 119.999 121.223 0.228 0.000 2.728 64 L HA 0.104 4.444 4.340 0.001 0.000 0.238 64 L C 0.965 177.945 176.870 0.184 0.000 1.143 64 L CA -0.337 54.621 54.840 0.196 0.000 0.937 64 L CB 0.018 42.155 42.059 0.129 0.000 1.225 64 L HN -0.003 nan 8.230 nan 0.000 0.507 65 K N 1.688 122.223 120.400 0.225 0.000 2.159 65 K HA 0.334 4.655 4.320 0.001 0.000 0.242 65 K C 0.100 176.738 176.600 0.063 0.000 1.043 65 K CA 0.247 56.594 56.287 0.100 0.000 0.856 65 K CB 0.475 32.982 32.500 0.011 0.000 1.072 65 K HN 0.048 nan 8.250 nan 0.000 0.514 66 A N 2.900 125.702 122.820 -0.030 0.000 2.249 66 A HA 0.428 4.748 4.320 0.001 0.000 0.314 66 A C -2.247 175.238 177.584 -0.164 0.000 1.290 66 A CA -1.655 50.358 52.037 -0.040 0.000 0.893 66 A CB 0.013 19.008 19.000 -0.009 0.000 1.165 66 A HN 0.656 nan 8.150 nan 0.000 0.530 72 R N 1.314 121.778 120.500 -0.060 0.000 3.525 72 R HA -0.162 4.178 4.340 0.001 0.000 0.276 72 R C 0.057 176.357 176.300 0.000 0.000 1.116 72 R CA 1.317 57.419 56.100 0.005 0.000 0.745 72 R CB -2.217 28.105 30.300 0.037 0.000 1.185 72 R HN 0.936 nan 8.270 nan 0.000 0.454 73 E N -1.467 118.725 120.200 -0.014 0.000 3.068 73 E HA 0.046 4.397 4.350 0.001 0.000 0.156 73 E C -0.265 176.330 176.600 -0.008 0.000 0.914 73 E CA -0.054 56.341 56.400 -0.008 0.000 1.393 73 E CB 0.479 30.171 29.700 -0.014 0.000 1.016 73 E HN 0.424 nan 8.360 nan 0.000 0.434 74 E N 0.821 121.019 120.200 -0.003 0.000 2.538 74 E HA 0.451 4.802 4.350 0.001 0.000 0.232 74 E C 0.473 177.087 176.600 0.024 0.000 0.830 74 E CA -0.771 55.633 56.400 0.006 0.000 0.916 74 E CB 0.683 30.383 29.700 -0.000 0.000 1.567 74 E HN 0.013 nan 8.360 nan 0.000 0.389 75 K N -0.704 119.718 120.400 0.037 0.000 4.224 75 K HA 0.365 4.686 4.320 0.001 0.000 0.287 75 K C 1.046 177.692 176.600 0.077 0.000 1.001 75 K CA 0.081 56.396 56.287 0.046 0.000 1.773 75 K CB -0.444 32.076 32.500 0.034 0.000 3.230 75 K HN 0.332 nan 8.250 nan 0.000 0.889 76 S N 0.191 115.941 115.700 0.084 0.000 2.754 76 S HA 0.077 4.548 4.470 0.001 0.000 0.223 76 S C 0.981 175.693 174.600 0.186 0.000 0.951 76 S CA 0.241 58.519 58.200 0.130 0.000 0.954 76 S CB 0.120 63.386 63.200 0.110 0.000 0.780 76 S HN 0.420 nan 8.310 nan 0.000 0.509 77 E N 1.856 122.150 120.200 0.157 0.000 2.371 77 E HA 0.066 4.416 4.350 0.001 0.000 0.194 77 E C 1.798 178.571 176.600 0.287 0.000 1.012 77 E CA 0.419 56.941 56.400 0.203 0.000 0.860 77 E CB -0.100 29.668 29.700 0.113 0.000 0.811 77 E HN 0.757 nan 8.360 nan 0.000 0.502 78 E N -0.536 119.813 120.200 0.249 0.000 2.017 78 E HA -0.221 4.130 4.350 0.001 0.000 0.193 78 E C 1.703 178.588 176.600 0.475 0.000 0.997 78 E CA 1.125 57.712 56.400 0.312 0.000 0.804 78 E CB -0.233 29.651 29.700 0.306 0.000 0.757 78 E HN 0.298 nan 8.360 nan 0.000 0.448 79 F N 0.885 121.002 119.950 0.278 0.000 2.120 79 F HA -0.242 4.286 4.527 0.000 0.000 0.300 79 F C 1.988 177.955 175.800 0.280 0.000 1.095 79 F CA 1.738 59.879 58.000 0.235 0.000 1.249 79 F CB -0.746 38.309 39.000 0.092 0.000 0.995 79 F HN 0.170 nan 8.300 nan 0.000 0.480 80 F N -0.272 119.727 119.950 0.081 0.000 2.095 80 F HA -0.259 4.270 4.527 0.003 0.000 0.298 80 F C 2.325 178.062 175.800 -0.105 0.000 1.104 80 F CA 2.099 60.066 58.000 -0.056 0.000 1.232 80 F CB -1.363 37.652 39.000 0.025 0.000 0.987 80 F HN 0.121 nan 8.300 nan 0.000 0.475 81 Y N -0.066 120.084 120.300 -0.251 0.000 2.114 81 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 81 Y C 2.047 177.650 175.900 -0.495 0.000 1.165 81 Y CA 2.390 60.209 58.100 -0.469 0.000 1.148 81 Y CB -0.845 37.371 38.460 -0.406 0.000 0.972 81 Y HN 0.110 nan 8.280 nan 0.000 0.504 82 F N -1.694 118.282 119.950 0.042 0.000 2.293 82 F HA -0.104 4.424 4.527 0.002 0.000 0.297 82 F C 2.380 178.142 175.800 -0.064 0.000 1.089 82 F CA 1.113 59.170 58.000 0.095 0.000 1.377 82 F CB -1.094 38.039 39.000 0.221 0.000 1.051 82 F HN 0.097 nan 8.300 nan 0.000 0.511 83 F N 0.852 120.601 119.950 -0.335 0.000 2.069 83 F HA -0.309 4.219 4.527 0.001 0.000 0.298 83 F C 2.335 177.861 175.800 -0.458 0.000 1.113 83 F CA 1.627 59.351 58.000 -0.459 0.000 1.214 83 F CB -0.352 38.182 39.000 -0.777 0.000 0.978 83 F HN -0.015 nan 8.300 nan 0.000 0.474 84 N N -0.878 117.434 118.700 -0.647 0.000 2.058 84 N HA -0.241 4.499 4.740 0.001 0.000 0.191 84 N C 1.738 176.618 175.510 -1.050 0.000 1.037 84 N CA 1.145 53.563 53.050 -1.054 0.000 0.848 84 N CB -0.147 37.451 38.487 -1.482 0.000 1.021 84 N HN 0.244 nan 8.380 nan 0.000 0.422 85 H N -0.899 117.732 119.070 -0.731 0.000 2.489 85 H HA -0.111 4.446 4.556 0.001 0.000 0.293 85 H C 1.597 176.738 175.328 -0.312 0.000 1.066 85 H CA 0.727 56.495 56.048 -0.466 0.000 1.305 85 H CB -0.245 29.329 29.762 -0.314 0.000 1.386 85 H HN 0.338 nan 8.280 nan 0.000 0.551 86 F N 0.818 120.441 119.950 -0.545 0.000 2.163 86 F HA -0.144 4.384 4.527 0.000 0.000 0.297 86 F C 2.261 177.904 175.800 -0.262 0.000 1.094 86 F CA 0.602 58.055 58.000 -0.913 0.000 1.290 86 F CB -0.659 37.853 39.000 -0.813 0.000 1.017 86 F HN 0.057 nan 8.300 nan 0.000 0.483 87 C N 0.365 119.485 119.300 -0.300 0.000 2.429 87 C HA -0.160 4.300 4.460 0.001 0.000 0.277 87 C C 2.839 177.803 174.990 -0.042 0.000 1.262 87 C CA 0.890 59.776 59.018 -0.220 0.000 1.733 87 C CB -1.742 25.938 27.740 -0.100 0.000 2.010 87 C HN 0.493 nan 8.230 nan 0.000 0.483 88 F N -0.473 119.326 119.950 -0.250 0.000 2.146 88 F HA -0.180 4.347 4.527 0.000 0.000 0.298 88 F C 2.627 178.405 175.800 -0.036 0.000 1.096 88 F CA 1.393 59.275 58.000 -0.197 0.000 1.275 88 F CB -0.674 38.121 39.000 -0.342 0.000 1.008 88 F HN 0.245 nan 8.300 nan 0.000 0.480 89 Y N 1.907 122.233 120.300 0.044 0.000 2.030 89 Y HA -0.340 4.210 4.550 0.001 0.000 0.272 89 Y C 2.265 178.150 175.900 -0.026 0.000 1.185 89 Y CA 1.544 59.670 58.100 0.042 0.000 1.120 89 Y CB -0.855 37.598 38.460 -0.011 0.000 0.955 89 Y HN -0.096 nan 8.280 nan 0.000 0.495 90 I N 0.473 120.800 120.570 -0.404 0.000 2.163 90 I HA -0.327 3.843 4.170 0.001 0.000 0.243 90 I C 2.621 178.647 176.117 -0.152 0.000 1.085 90 I CA 1.826 62.877 61.300 -0.415 0.000 1.347 90 I CB -1.526 36.252 38.000 -0.371 0.000 1.044 90 I HN 0.366 nan 8.210 nan 0.000 0.408 91 I N 0.943 121.467 120.570 -0.076 0.000 2.179 91 I HA -0.303 3.868 4.170 0.001 0.000 0.242 91 I C 2.337 178.394 176.117 -0.099 0.000 1.088 91 I CA 1.314 62.538 61.300 -0.127 0.000 1.357 91 I CB -0.670 37.180 38.000 -0.250 0.000 1.051 91 I HN 0.265 nan 8.210 nan 0.000 0.409 92 N N 0.691 119.373 118.700 -0.029 0.000 2.104 92 N HA -0.184 4.557 4.740 0.001 0.000 0.190 92 N C 1.814 177.274 175.510 -0.083 0.000 1.024 92 N CA 1.235 54.265 53.050 -0.033 0.000 0.853 92 N CB -0.280 38.249 38.487 0.071 0.000 1.008 92 N HN 0.380 nan 8.380 nan 0.000 0.424 93 E N -0.165 119.955 120.200 -0.134 0.000 2.077 93 E HA -0.089 4.261 4.350 0.001 0.000 0.193 93 E C 1.693 178.227 176.600 -0.111 0.000 0.989 93 E CA 1.513 57.819 56.400 -0.157 0.000 0.800 93 E CB -0.140 29.357 29.700 -0.339 0.000 0.746 93 E HN 0.591 nan 8.360 nan 0.000 0.452 94 T N -2.075 112.444 114.554 -0.058 0.000 3.004 94 T HA -0.018 4.332 4.350 0.001 0.000 0.266 94 T C 1.037 175.742 174.700 0.008 0.000 0.986 94 T CA 0.323 62.410 62.100 -0.022 0.000 0.902 94 T CB -0.424 68.497 68.868 0.089 0.000 1.118 94 T HN 0.062 nan 8.240 nan 0.000 0.522 95 N N 1.618 120.382 118.700 0.107 0.000 2.651 95 N HA -0.017 4.724 4.740 0.001 0.000 0.193 95 N C 1.508 176.980 175.510 -0.064 0.000 1.149 95 N CA 1.163 54.317 53.050 0.174 0.000 0.933 95 N CB -0.615 37.797 38.487 -0.126 0.000 0.974 95 N HN 0.565 nan 8.380 nan 0.000 0.448 96 K N -0.440 119.772 120.400 -0.313 0.000 2.361 96 K HA 0.104 4.425 4.320 0.001 0.000 0.196 96 K C 0.791 177.093 176.600 -0.498 0.000 1.039 96 K CA 0.730 56.739 56.287 -0.463 0.000 1.001 96 K CB -0.782 31.322 32.500 -0.660 0.000 0.795 96 K HN 0.485 nan 8.250 nan 0.000 0.495 97 Y N -0.597 119.584 120.300 -0.199 0.000 2.430 97 Y HA 0.533 5.084 4.550 0.001 0.000 0.248 97 Y C 1.259 177.053 175.900 -0.177 0.000 1.108 97 Y CA -1.127 56.733 58.100 -0.400 0.000 1.264 97 Y CB -0.183 38.011 38.460 -0.443 0.000 1.172 97 Y HN 0.189 nan 8.280 nan 0.000 0.520 98 A N 1.282 124.113 122.820 0.019 0.000 2.388 98 A HA 0.276 4.596 4.320 0.001 0.000 0.257 98 A C 1.157 178.777 177.584 0.060 0.000 1.095 98 A CA -0.256 51.762 52.037 -0.032 0.000 0.791 98 A CB 0.360 19.186 19.000 -0.291 0.000 1.029 98 A HN 0.527 nan 8.150 nan 0.000 0.489 99 L N 1.388 122.650 121.223 0.065 0.000 2.249 99 L HA 0.147 4.487 4.340 0.001 0.000 0.207 99 L C 0.967 177.917 176.870 0.133 0.000 1.090 99 L CA 1.810 56.718 54.840 0.113 0.000 0.802 99 L CB 0.109 42.250 42.059 0.136 0.000 0.947 99 L HN 1.023 nan 8.230 nan 0.000 0.453 100 T N -4.597 110.025 114.554 0.113 0.000 2.786 100 T HA 0.370 4.721 4.350 0.001 0.000 0.316 100 T C -1.174 173.589 174.700 0.105 0.000 1.503 100 T CA -0.672 61.550 62.100 0.203 0.000 1.019 100 T CB 1.394 70.401 68.868 0.230 0.000 1.415 100 T HN -0.133 nan 8.240 nan 0.000 0.496 101 F N 0.869 120.825 119.950 0.011 0.000 2.495 101 F HA 0.727 5.255 4.527 0.001 0.000 0.327 101 F C 0.354 176.145 175.800 -0.015 0.000 1.103 101 F CA -0.876 57.106 58.000 -0.030 0.000 0.949 101 F CB 2.357 41.297 39.000 -0.099 0.000 1.142 101 F HN 0.683 nan 8.300 nan 0.000 0.457 102 K N 3.421 123.892 120.400 0.118 0.000 2.394 102 K HA 0.582 4.903 4.320 0.001 0.000 0.260 102 K C -1.358 175.339 176.600 0.161 0.000 0.967 102 K CA -0.715 55.642 56.287 0.115 0.000 0.855 102 K CB 0.798 33.328 32.500 0.051 0.000 1.101 102 K HN 0.528 nan 8.250 nan 0.000 0.433 103 M N 3.410 123.134 119.600 0.208 0.000 2.061 103 M HA 0.230 4.711 4.480 0.001 0.000 0.346 103 M C -0.514 176.028 176.300 0.403 0.000 1.112 103 M CA -0.411 55.071 55.300 0.303 0.000 1.021 103 M CB 0.980 33.680 32.600 0.167 0.000 1.530 103 M HN 0.424 nan 8.290 nan 0.000 0.437 104 N N 1.697 120.696 118.700 0.499 0.000 2.415 104 N HA 0.102 4.843 4.740 0.001 0.000 0.246 104 N C 0.736 176.640 175.510 0.656 0.000 1.078 104 N CA -0.098 53.266 53.050 0.522 0.000 0.942 104 N CB 0.328 39.148 38.487 0.555 0.000 1.140 104 N HN 0.608 nan 8.380 nan 0.000 0.501 105 F N 4.383 124.563 119.950 0.385 0.000 2.141 105 F HA -0.337 4.190 4.527 0.000 0.000 0.300 105 F C 2.089 178.095 175.800 0.344 0.000 1.079 105 F CA 1.973 60.192 58.000 0.365 0.000 1.264 105 F CB -0.264 38.861 39.000 0.207 0.000 1.011 105 F HN 0.638 nan 8.300 nan 0.000 0.487 106 A N -0.363 122.582 122.820 0.207 0.000 1.948 106 A HA -0.232 4.088 4.320 0.001 0.000 0.220 106 A C 2.024 179.483 177.584 -0.208 0.000 1.177 106 A CA 1.950 53.942 52.037 -0.076 0.000 0.636 106 A CB -1.512 17.378 19.000 -0.184 0.000 0.815 106 A HN 0.450 nan 8.150 nan 0.000 0.449 107 F N -2.577 117.383 119.950 0.017 0.000 2.661 107 F HA 0.042 4.569 4.527 0.000 0.000 0.298 107 F C 1.335 177.054 175.800 -0.136 0.000 1.137 107 F CA 0.672 58.612 58.000 -0.099 0.000 1.454 107 F CB -0.164 38.746 39.000 -0.150 0.000 1.103 107 F HN 0.291 nan 8.300 nan 0.000 0.577 108 Y N -1.827 118.578 120.300 0.175 0.000 2.485 108 Y HA 0.204 4.754 4.550 0.001 0.000 0.260 108 Y C 1.591 177.479 175.900 -0.021 0.000 1.173 108 Y CA -0.165 58.059 58.100 0.208 0.000 1.252 108 Y CB 0.197 38.740 38.460 0.138 0.000 1.123 108 Y HN 0.017 nan 8.280 nan 0.000 0.524 109 I N 0.807 121.284 120.570 -0.154 0.000 4.187 109 I HA 0.157 4.327 4.170 0.001 0.000 0.326 109 I C -0.986 175.018 176.117 -0.189 0.000 1.302 109 I CA -0.816 60.356 61.300 -0.213 0.000 1.196 109 I CB -0.276 37.463 38.000 -0.435 0.000 1.095 109 I HN -0.164 nan 8.210 nan 0.000 0.411 110 P HA -0.137 nan 4.420 nan 0.000 0.230 110 P C 0.414 177.434 177.300 -0.466 0.000 1.158 110 P CA 1.422 64.240 63.100 -0.469 0.000 0.769 110 P CB -0.166 31.150 31.700 -0.640 0.000 0.807 111 Y N -0.628 119.747 120.300 0.125 0.000 2.458 111 Y HA 0.415 4.965 4.550 0.000 0.000 0.256 111 Y C 1.905 177.890 175.900 0.142 0.000 1.159 111 Y CA 0.259 58.449 58.100 0.149 0.000 1.261 111 Y CB -0.129 38.533 38.460 0.337 0.000 1.119 111 Y HN 0.101 nan 8.280 nan 0.000 0.524 112 G N 0.516 109.408 108.800 0.154 0.000 2.578 112 G HA2 -0.329 3.631 3.960 0.001 0.000 0.232 112 G HA3 -0.329 3.631 3.960 0.001 0.000 0.232 112 G C 1.219 176.212 174.900 0.154 0.000 1.176 112 G CA 0.214 45.391 45.100 0.128 0.000 0.968 112 G HN 0.431 nan 8.290 nan 0.000 0.583 113 S N -0.211 115.576 115.700 0.144 0.000 2.414 113 S HA 0.139 4.610 4.470 0.001 0.000 0.227 113 S C 2.453 177.168 174.600 0.191 0.000 1.022 113 S CA 2.128 60.411 58.200 0.138 0.000 0.958 113 S CB 0.039 63.290 63.200 0.085 0.000 0.797 113 S HN 1.943 nan 8.310 nan 0.000 0.493 114 V N 2.815 122.873 119.914 0.240 0.000 2.324 114 V HA -0.109 4.012 4.120 0.001 0.000 0.250 114 V C 2.400 178.716 176.094 0.369 0.000 1.060 114 V CA 2.431 64.911 62.300 0.301 0.000 1.042 114 V CB -1.414 30.648 31.823 0.398 0.000 0.650 114 V HN 0.619 nan 8.190 nan 0.000 0.450 115 G N -0.345 108.730 108.800 0.458 0.000 2.408 115 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 115 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 115 G C 1.459 176.537 174.900 0.297 0.000 1.150 115 G CA 0.927 46.315 45.100 0.479 0.000 0.776 115 G HN 0.479 nan 8.290 nan 0.000 0.542 116 I N 1.771 122.502 120.570 0.269 0.000 2.286 116 I HA -0.085 4.085 4.170 0.001 0.000 0.248 116 I C 2.139 178.405 176.117 0.248 0.000 1.115 116 I CA 0.886 62.349 61.300 0.272 0.000 1.392 116 I CB -0.849 37.312 38.000 0.268 0.000 1.065 116 I HN 0.103 nan 8.210 nan 0.000 0.418 117 D N 0.813 121.344 120.400 0.218 0.000 2.097 117 D HA -0.119 4.521 4.640 0.001 0.000 0.195 117 D C 2.466 178.861 176.300 0.158 0.000 0.989 117 D CA 1.027 55.150 54.000 0.204 0.000 0.827 117 D CB -0.092 40.810 40.800 0.170 0.000 0.966 117 D HN 0.129 nan 8.370 nan 0.000 0.456 118 V N 1.255 121.220 119.914 0.085 0.000 2.332 118 V HA -0.232 3.888 4.120 0.001 0.000 0.248 118 V C 2.527 178.511 176.094 -0.183 0.000 1.055 118 V CA 1.096 63.264 62.300 -0.219 0.000 1.038 118 V CB -0.428 30.952 31.823 -0.738 0.000 0.651 118 V HN 0.135 nan 8.190 nan 0.000 0.450 119 L N 0.382 121.548 121.223 -0.096 0.000 2.083 119 L HA -0.151 4.190 4.340 0.001 0.000 0.209 119 L C 2.390 179.276 176.870 0.026 0.000 1.083 119 L CA 2.150 56.867 54.840 -0.206 0.000 0.752 119 L CB -0.754 41.193 42.059 -0.187 0.000 0.899 119 L HN 0.272 nan 8.230 nan 0.000 0.433 120 K N 0.136 120.578 120.400 0.069 0.000 2.009 120 K HA -0.177 4.144 4.320 0.001 0.000 0.210 120 K C 1.890 178.501 176.600 0.018 0.000 1.049 120 K CA 1.921 58.221 56.287 0.020 0.000 0.929 120 K CB -0.627 31.897 32.500 0.039 0.000 0.714 120 K HN 0.391 nan 8.250 nan 0.000 0.440 121 N N 0.247 118.963 118.700 0.026 0.000 2.104 121 N HA -0.149 4.592 4.740 0.001 0.000 0.190 121 N C 1.819 177.416 175.510 0.144 0.000 1.024 121 N CA 1.608 54.701 53.050 0.071 0.000 0.853 121 N CB -0.367 38.125 38.487 0.008 0.000 1.008 121 N HN 0.053 nan 8.380 nan 0.000 0.424 122 V N 0.786 120.737 119.914 0.063 0.000 2.343 122 V HA -0.194 3.926 4.120 0.001 0.000 0.247 122 V C 1.942 177.980 176.094 -0.093 0.000 1.051 122 V CA 1.400 63.722 62.300 0.037 0.000 1.036 122 V CB -0.659 31.087 31.823 -0.129 0.000 0.654 122 V HN 0.112 nan 8.190 nan 0.000 0.451 123 F N 0.329 120.221 119.950 -0.096 0.000 2.234 123 F HA -0.120 4.408 4.527 0.001 0.000 0.299 123 F C 2.279 178.033 175.800 -0.077 0.000 1.087 123 F CA 1.523 59.449 58.000 -0.123 0.000 1.340 123 F CB -0.351 38.518 39.000 -0.218 0.000 1.031 123 F HN 0.214 nan 8.300 nan 0.000 0.500 124 D N -0.978 119.473 120.400 0.086 0.000 2.084 124 D HA -0.221 4.420 4.640 0.001 0.000 0.196 124 D C 2.036 178.405 176.300 0.116 0.000 0.985 124 D CA 1.228 55.275 54.000 0.077 0.000 0.826 124 D CB -0.753 40.084 40.800 0.061 0.000 0.978 124 D HN 0.199 nan 8.370 nan 0.000 0.456 125 Y N 1.755 121.999 120.300 -0.093 0.000 2.053 125 Y HA -0.202 4.348 4.550 0.001 0.000 0.277 125 Y C 2.412 178.141 175.900 -0.285 0.000 1.159 125 Y CA 1.274 59.222 58.100 -0.253 0.000 1.125 125 Y CB -0.734 37.458 38.460 -0.447 0.000 0.969 125 Y HN -0.085 nan 8.280 nan 0.000 0.492 126 L N -1.527 119.563 121.223 -0.222 0.000 2.042 126 L HA -0.300 4.040 4.340 0.001 0.000 0.210 126 L C 2.335 179.060 176.870 -0.240 0.000 1.076 126 L CA 1.766 56.389 54.840 -0.361 0.000 0.749 126 L CB -0.912 40.920 42.059 -0.377 0.000 0.893 126 L HN 0.284 nan 8.230 nan 0.000 0.432 127 Y N 1.062 121.226 120.300 -0.228 0.000 2.207 127 Y HA -0.275 4.276 4.550 0.001 0.000 0.287 127 Y C 2.609 178.352 175.900 -0.261 0.000 1.156 127 Y CA 1.631 59.631 58.100 -0.167 0.000 1.182 127 Y CB -0.027 38.384 38.460 -0.082 0.000 0.979 127 Y HN 0.172 nan 8.280 nan 0.000 0.521 128 E N -0.470 119.533 120.200 -0.328 0.000 2.107 128 E HA -0.095 4.256 4.350 0.001 0.000 0.191 128 E C 1.995 177.891 176.600 -1.174 0.000 0.982 128 E CA 0.733 56.732 56.400 -0.669 0.000 0.809 128 E CB -0.348 29.083 29.700 -0.447 0.000 0.756 128 E HN 0.400 nan 8.360 nan 0.000 0.459 129 L N 0.837 121.497 121.223 -0.938 0.000 2.551 129 L HA -0.022 4.319 4.340 0.001 0.000 0.228 129 L C 0.557 177.111 176.870 -0.526 0.000 1.153 129 L CA 0.572 54.934 54.840 -0.796 0.000 0.851 129 L CB -1.039 40.625 42.059 -0.659 0.000 0.959 129 L HN 0.149 nan 8.230 nan 0.000 0.451 130 N N -0.784 117.623 118.700 -0.489 0.000 2.776 130 N HA -0.230 4.511 4.740 0.001 0.000 0.249 130 N C -0.278 175.114 175.510 -0.197 0.000 1.111 130 N CA 0.276 53.119 53.050 -0.346 0.000 0.711 130 N CB -1.140 37.164 38.487 -0.305 0.000 1.065 130 N HN 0.314 nan 8.380 nan 0.000 0.556 131 I N 0.507 120.965 120.570 -0.187 0.000 2.395 131 I HA 0.287 4.457 4.170 0.001 0.000 0.289 131 I C -1.755 174.387 176.117 0.041 0.000 1.023 131 I CA -1.943 59.314 61.300 -0.072 0.000 1.350 131 I CB 0.923 38.851 38.000 -0.120 0.000 1.409 131 I HN -0.026 nan 8.210 nan 0.000 0.507 132 P HA 0.024 nan 4.420 nan 0.000 0.265 132 P C -0.608 176.855 177.300 0.272 0.000 1.193 132 P CA 0.097 63.354 63.100 0.262 0.000 0.765 132 P CB 0.432 32.298 31.700 0.277 0.000 0.823 133 T N 0.639 115.368 114.554 0.292 0.000 2.930 133 T HA 0.821 5.172 4.350 0.001 0.000 0.290 133 T C -0.369 174.484 174.700 0.256 0.000 1.052 133 T CA -0.814 61.419 62.100 0.222 0.000 1.017 133 T CB 1.130 70.101 68.868 0.171 0.000 1.137 133 T HN 0.152 nan 8.240 nan 0.000 0.511 134 I N 1.427 122.145 120.570 0.247 0.000 2.586 134 I HA 0.337 4.507 4.170 0.001 0.000 0.288 134 I C -1.521 174.741 176.117 0.241 0.000 1.147 134 I CA -0.963 60.466 61.300 0.215 0.000 1.047 134 I CB 2.269 40.377 38.000 0.179 0.000 1.244 134 I HN 0.504 nan 8.210 nan 0.000 0.429 135 L N 6.089 127.399 121.223 0.146 0.000 2.262 135 L HA 0.430 4.770 4.340 0.001 0.000 0.288 135 L C -0.207 176.718 176.870 0.092 0.000 1.035 135 L CA 0.068 54.988 54.840 0.134 0.000 0.820 135 L CB 0.838 42.800 42.059 -0.161 0.000 1.204 135 L HN 0.418 nan 8.230 nan 0.000 0.424 136 D N 5.093 125.593 120.400 0.167 0.000 2.453 136 D HA 0.083 4.723 4.640 0.001 0.000 0.223 136 D C 0.421 176.824 176.300 0.172 0.000 1.183 136 D CA 0.243 54.332 54.000 0.148 0.000 0.933 136 D CB 0.708 41.610 40.800 0.170 0.000 1.038 136 D HN 0.705 nan 8.370 nan 0.000 0.513 137 M N 1.959 121.604 119.600 0.074 0.000 2.304 137 M HA 0.126 4.606 4.480 0.001 0.000 0.281 137 M C 0.244 176.518 176.300 -0.044 0.000 1.014 137 M CA -0.053 55.258 55.300 0.018 0.000 1.054 137 M CB 0.268 32.747 32.600 -0.202 0.000 1.551 137 M HN 0.059 nan 8.290 nan 0.000 0.548 138 K N 2.350 122.745 120.400 -0.009 0.000 3.071 138 K HA -0.178 4.143 4.320 0.001 0.000 0.262 138 K C -0.102 176.460 176.600 -0.063 0.000 0.977 138 K CA 0.691 56.980 56.287 0.003 0.000 0.721 138 K CB -2.217 30.304 32.500 0.035 0.000 1.293 138 K HN 0.718 nan 8.250 nan 0.000 0.475 139 I N -0.962 119.510 120.570 -0.162 0.000 2.993 139 I HA 0.174 4.344 4.170 0.001 0.000 0.286 139 I C 0.262 176.334 176.117 -0.075 0.000 1.215 139 I CA -0.018 61.114 61.300 -0.279 0.000 1.393 139 I CB 0.573 38.246 38.000 -0.544 0.000 1.371 139 I HN 0.376 nan 8.210 nan 0.000 0.602 140 N N 1.507 120.194 118.700 -0.021 0.000 2.928 140 N HA 0.541 5.282 4.740 0.001 0.000 0.247 140 N C -1.708 173.888 175.510 0.145 0.000 1.141 140 N CA -0.921 52.179 53.050 0.083 0.000 0.977 140 N CB 1.668 40.206 38.487 0.085 0.000 1.663 140 N HN 0.869 nan 8.380 nan 0.000 0.509 141 D N -0.023 120.462 120.400 0.142 0.000 2.913 141 D HA 0.235 4.876 4.640 0.001 0.000 0.293 141 D C -1.000 175.348 176.300 0.079 0.000 1.238 141 D CA -0.565 53.510 54.000 0.124 0.000 0.738 141 D CB 1.450 42.352 40.800 0.171 0.000 1.254 141 D HN 0.614 nan 8.370 nan 0.000 0.429 142 I N -0.942 119.656 120.570 0.047 0.000 3.079 142 I HA 0.569 4.740 4.170 0.001 0.000 0.295 142 I C 1.703 177.832 176.117 0.019 0.000 1.094 142 I CA 0.150 61.465 61.300 0.026 0.000 1.295 142 I CB 0.249 38.255 38.000 0.010 0.000 1.443 142 I HN 0.536 nan 8.210 nan 0.000 0.607 143 G N 2.869 111.677 108.800 0.013 0.000 3.725 143 G HA2 -0.415 3.545 3.960 0.001 0.000 0.331 143 G HA3 -0.415 3.545 3.960 0.001 0.000 0.331 143 G C 0.901 175.804 174.900 0.004 0.000 0.871 143 G CA 1.358 46.464 45.100 0.009 0.000 0.725 143 G HN 0.877 nan 8.290 nan 0.000 1.346 144 N N 0.558 119.251 118.700 -0.011 0.000 2.571 144 N HA -0.007 4.734 4.740 0.001 0.000 0.189 144 N C 2.161 177.639 175.510 -0.053 0.000 1.154 144 N CA 1.153 54.187 53.050 -0.027 0.000 0.907 144 N CB -0.170 38.300 38.487 -0.029 0.000 0.977 144 N HN 0.477 nan 8.380 nan 0.000 0.449 145 T N -0.192 114.328 114.554 -0.057 0.000 2.894 145 T HA -0.063 4.288 4.350 0.001 0.000 0.258 145 T C 2.194 176.790 174.700 -0.173 0.000 1.043 145 T CA 0.919 62.949 62.100 -0.117 0.000 1.141 145 T CB -0.181 68.629 68.868 -0.097 0.000 0.873 145 T HN 0.204 nan 8.240 nan 0.000 0.449 146 V N 1.381 121.262 119.914 -0.055 0.000 2.453 146 V HA -0.204 3.916 4.120 0.001 0.000 0.252 146 V C 2.178 178.267 176.094 -0.009 0.000 1.068 146 V CA 1.510 63.834 62.300 0.041 0.000 1.070 146 V CB -0.693 31.222 31.823 0.153 0.000 0.664 146 V HN 0.264 nan 8.190 nan 0.000 0.461 147 K N 1.089 121.468 120.400 -0.034 0.000 2.144 147 K HA -0.233 4.087 4.320 0.001 0.000 0.209 147 K C 2.014 178.578 176.600 -0.060 0.000 1.047 147 K CA 1.987 58.256 56.287 -0.030 0.000 0.927 147 K CB -0.832 31.640 32.500 -0.047 0.000 0.716 147 K HN 0.664 nan 8.250 nan 0.000 0.454 148 N N 0.245 118.845 118.700 -0.167 0.000 2.104 148 N HA -0.172 4.569 4.740 0.001 0.000 0.190 148 N C 1.956 177.374 175.510 -0.153 0.000 1.024 148 N CA 1.364 54.275 53.050 -0.231 0.000 0.853 148 N CB -0.430 37.813 38.487 -0.407 0.000 1.008 148 N HN 0.297 nan 8.380 nan 0.000 0.424 149 Y N 1.297 121.589 120.300 -0.013 0.000 2.263 149 Y HA 0.045 4.596 4.550 0.001 0.000 0.292 149 Y C 2.598 178.506 175.900 0.013 0.000 1.130 149 Y CA 0.471 58.577 58.100 0.010 0.000 1.179 149 Y CB -0.552 37.895 38.460 -0.023 0.000 0.998 149 Y HN 0.019 nan 8.280 nan 0.000 0.532 150 R N 1.088 121.701 120.500 0.190 0.000 2.091 150 R HA -0.207 4.133 4.340 0.001 0.000 0.238 150 R C 2.311 178.665 176.300 0.089 0.000 1.136 150 R CA 1.858 58.078 56.100 0.200 0.000 0.959 150 R CB -0.197 30.185 30.300 0.137 0.000 0.856 150 R HN 0.288 nan 8.270 nan 0.000 0.437 151 K N -0.238 120.193 120.400 0.052 0.000 1.973 151 K HA -0.215 4.106 4.320 0.001 0.000 0.212 151 K C 2.036 178.668 176.600 0.054 0.000 1.047 151 K CA 1.850 58.156 56.287 0.033 0.000 0.937 151 K CB -0.459 32.053 32.500 0.020 0.000 0.721 151 K HN 0.136 nan 8.250 nan 0.000 0.440 152 F N 2.003 121.901 119.950 -0.086 0.000 2.065 152 F HA -0.234 4.293 4.527 0.000 0.000 0.298 152 F C 1.867 177.566 175.800 -0.169 0.000 1.112 152 F CA 1.677 59.622 58.000 -0.091 0.000 1.212 152 F CB -0.398 38.533 39.000 -0.116 0.000 0.975 152 F HN 0.057 nan 8.300 nan 0.000 0.476 153 I N -1.181 119.093 120.570 -0.494 0.000 2.202 153 I HA -0.292 3.879 4.170 0.001 0.000 0.242 153 I C 2.055 177.573 176.117 -0.998 0.000 1.091 153 I CA 1.538 62.262 61.300 -0.960 0.000 1.368 153 I CB -0.530 36.874 38.000 -0.992 0.000 1.058 153 I HN 0.071 nan 8.210 nan 0.000 0.410 154 F N 0.177 119.832 119.950 -0.492 0.000 2.505 154 F HA 0.074 4.602 4.527 0.000 0.000 0.289 154 F C 2.396 177.974 175.800 -0.371 0.000 1.101 154 F CA 0.417 58.082 58.000 -0.558 0.000 1.446 154 F CB -0.247 38.073 39.000 -1.134 0.000 1.123 154 F HN -0.077 nan 8.300 nan 0.000 0.564 155 E N -0.988 119.154 120.200 -0.096 0.000 2.075 155 E HA -0.131 4.219 4.350 0.001 0.000 0.190 155 E C 1.664 178.239 176.600 -0.041 0.000 0.969 155 E CA 0.735 57.114 56.400 -0.034 0.000 0.815 155 E CB -0.255 29.457 29.700 0.021 0.000 0.776 155 E HN 0.356 nan 8.360 nan 0.000 0.457 156 Y N 1.011 121.208 120.300 -0.171 0.000 2.206 156 Y HA -0.018 4.532 4.550 -0.000 0.000 0.292 156 Y C 1.674 177.418 175.900 -0.260 0.000 1.123 156 Y CA 1.277 59.284 58.100 -0.156 0.000 1.142 156 Y CB 0.195 38.632 38.460 -0.038 0.000 1.006 156 Y HN -0.089 nan 8.280 nan 0.000 0.518 157 L N -0.024 120.911 121.223 -0.481 0.000 2.607 157 L HA 0.091 4.431 4.340 0.001 0.000 0.228 157 L C 0.563 177.148 176.870 -0.475 0.000 1.123 157 L CA 0.272 54.736 54.840 -0.625 0.000 0.890 157 L CB -0.232 41.174 42.059 -1.088 0.000 1.103 157 L HN 0.030 nan 8.230 nan 0.000 0.468 158 K N 0.532 120.685 120.400 -0.412 0.000 3.016 158 K HA -0.194 4.126 4.320 0.001 0.000 0.262 158 K C 0.588 177.068 176.600 -0.201 0.000 1.043 158 K CA 0.555 56.648 56.287 -0.322 0.000 0.761 158 K CB -1.566 30.595 32.500 -0.565 0.000 1.230 158 K HN 0.378 nan 8.250 nan 0.000 0.485 159 S N 0.412 115.913 115.700 -0.332 0.000 2.576 159 S HA 0.007 4.478 4.470 0.001 0.000 0.272 159 S C 0.960 175.532 174.600 -0.047 0.000 1.352 159 S CA -0.248 57.835 58.200 -0.194 0.000 1.021 159 S CB 0.691 63.534 63.200 -0.594 0.000 0.887 159 S HN 0.205 nan 8.310 nan 0.000 0.542 160 D N 0.831 121.230 120.400 -0.001 0.000 2.354 160 D HA 0.173 4.813 4.640 0.001 0.000 0.209 160 D C 0.490 176.497 176.300 -0.488 0.000 1.015 160 D CA 0.777 54.689 54.000 -0.147 0.000 0.867 160 D CB 0.261 41.023 40.800 -0.064 0.000 0.933 160 D HN 0.623 nan 8.370 nan 0.000 0.520 161 S N -0.845 114.690 115.700 -0.275 0.000 2.643 161 S HA 0.521 4.992 4.470 0.001 0.000 0.266 161 S C -0.884 173.651 174.600 -0.109 0.000 1.130 161 S CA -0.943 57.156 58.200 -0.170 0.000 0.817 161 S CB 1.639 64.592 63.200 -0.412 0.000 1.107 161 S HN 0.283 nan 8.310 nan 0.000 0.471 162 C N -0.187 119.148 119.300 0.058 0.000 3.321 162 C HA 0.949 5.410 4.460 0.001 0.000 0.329 162 C C -0.031 175.087 174.990 0.213 0.000 1.394 162 C CA -0.016 59.025 59.018 0.039 0.000 1.291 162 C CB 0.711 28.342 27.740 -0.182 0.000 1.606 162 C HN 1.511 nan 8.230 nan 0.000 0.463 163 T N -0.626 114.019 114.554 0.152 0.000 2.929 163 T HA 0.734 5.085 4.350 0.001 0.000 0.284 163 T C -0.578 174.195 174.700 0.122 0.000 1.014 163 T CA -0.523 61.692 62.100 0.191 0.000 1.051 163 T CB 1.511 70.463 68.868 0.139 0.000 1.028 163 T HN 2.130 nan 8.240 nan 0.000 0.485 164 V N 1.424 121.427 119.914 0.150 0.000 3.012 164 V HA 0.570 4.691 4.120 0.001 0.000 0.307 164 V C -1.582 174.587 176.094 0.126 0.000 1.166 164 V CA -1.042 61.323 62.300 0.109 0.000 0.974 164 V CB 2.307 34.203 31.823 0.120 0.000 1.040 164 V HN 1.039 nan 8.190 nan 0.000 0.428 165 N N 5.106 123.867 118.700 0.101 0.000 2.546 165 N HA 0.330 5.070 4.740 0.001 0.000 0.238 165 N C 0.570 176.164 175.510 0.140 0.000 0.984 165 N CA -0.381 52.743 53.050 0.123 0.000 0.935 165 N CB 1.123 39.671 38.487 0.102 0.000 1.122 165 N HN 0.815 nan 8.380 nan 0.000 0.510 166 I N 1.032 121.693 120.570 0.152 0.000 3.749 166 I HA 0.059 4.230 4.170 0.001 0.000 0.314 166 I C 1.324 177.514 176.117 0.122 0.000 1.267 166 I CA -0.319 61.058 61.300 0.128 0.000 1.169 166 I CB -0.455 37.616 38.000 0.119 0.000 1.009 166 I HN 0.306 nan 8.210 nan 0.000 0.444 167 Y N 3.649 123.977 120.300 0.048 0.000 2.228 167 Y HA -0.235 4.315 4.550 0.001 0.000 0.285 167 Y C 2.021 177.928 175.900 0.013 0.000 1.178 167 Y CA 2.122 60.239 58.100 0.027 0.000 1.202 167 Y CB -0.077 38.394 38.460 0.017 0.000 0.974 167 Y HN 0.482 nan 8.280 nan 0.000 0.527 168 M N -1.096 118.456 119.600 -0.081 0.000 2.655 168 M HA 0.533 5.014 4.480 0.001 0.000 0.311 168 M C 0.250 176.493 176.300 -0.096 0.000 1.229 168 M CA 0.453 55.656 55.300 -0.161 0.000 0.972 168 M CB 0.416 33.008 32.600 -0.014 0.000 1.366 168 M HN 0.112 nan 8.290 nan 0.000 0.500 169 G N 0.437 109.189 108.800 -0.081 0.000 2.621 169 G HA2 -0.082 3.879 3.960 0.001 0.000 0.355 169 G HA3 -0.082 3.879 3.960 0.001 0.000 0.355 169 G C -0.207 174.694 174.900 0.001 0.000 1.509 169 G CA -0.164 44.910 45.100 -0.043 0.000 1.000 169 G HN 0.302 nan 8.290 nan 0.000 0.646 170 T N 0.727 115.282 114.554 0.001 0.000 2.995 170 T HA -0.067 4.283 4.350 0.001 0.000 0.269 170 T C 2.156 176.875 174.700 0.031 0.000 1.091 170 T CA 2.191 64.310 62.100 0.033 0.000 1.128 170 T CB -0.223 68.664 68.868 0.032 0.000 0.891 170 T HN 0.384 nan 8.240 nan 0.000 0.492 171 N N 1.798 120.500 118.700 0.003 0.000 2.289 171 N HA -0.052 4.689 4.740 0.001 0.000 0.184 171 N C 1.952 177.484 175.510 0.037 0.000 1.016 171 N CA 1.650 54.699 53.050 -0.002 0.000 0.872 171 N CB -0.546 37.924 38.487 -0.029 0.000 0.973 171 N HN 0.718 nan 8.380 nan 0.000 0.433 172 M N -0.826 118.803 119.600 0.047 0.000 2.337 172 M HA -0.134 4.347 4.480 0.001 0.000 0.261 172 M C 1.352 177.707 176.300 0.092 0.000 1.067 172 M CA 1.510 56.852 55.300 0.070 0.000 1.074 172 M CB -0.600 32.048 32.600 0.079 0.000 1.395 172 M HN 0.036 nan 8.290 nan 0.000 0.431 173 L N 1.220 122.500 121.223 0.095 0.000 2.131 173 L HA -0.160 4.180 4.340 0.001 0.000 0.210 173 L C 2.829 179.773 176.870 0.123 0.000 1.092 173 L CA 1.729 56.637 54.840 0.114 0.000 0.759 173 L CB -0.726 41.404 42.059 0.118 0.000 0.903 173 L HN 0.508 nan 8.230 nan 0.000 0.435 174 K N -0.742 119.735 120.400 0.127 0.000 2.057 174 K HA -0.160 4.161 4.320 0.001 0.000 0.206 174 K C 1.484 178.172 176.600 0.147 0.000 1.050 174 K CA 1.514 57.902 56.287 0.168 0.000 0.935 174 K CB -0.364 32.257 32.500 0.201 0.000 0.715 174 K HN 0.143 nan 8.250 nan 0.000 0.439 175 D N 0.936 121.402 120.400 0.110 0.000 2.178 175 D HA -0.083 4.558 4.640 0.001 0.000 0.201 175 D C 2.002 178.356 176.300 0.090 0.000 0.980 175 D CA 1.173 55.222 54.000 0.082 0.000 0.842 175 D CB 0.038 40.880 40.800 0.068 0.000 0.948 175 D HN 0.321 nan 8.370 nan 0.000 0.472 176 I N 0.082 120.723 120.570 0.118 0.000 2.296 176 I HA -0.177 3.993 4.170 0.001 0.000 0.242 176 I C 2.298 178.484 176.117 0.114 0.000 1.087 176 I CA 0.523 61.914 61.300 0.150 0.000 1.393 176 I CB 0.033 38.140 38.000 0.179 0.000 1.093 176 I HN -0.030 nan 8.210 nan 0.000 0.421 177 C N -0.144 119.211 119.300 0.091 0.000 2.539 177 C HA 0.005 4.465 4.460 0.001 0.000 0.271 177 C C 0.542 175.534 174.990 0.003 0.000 1.412 177 C CA -0.000 59.039 59.018 0.035 0.000 1.729 177 C CB -1.751 26.021 27.740 0.053 0.000 1.739 177 C HN 0.404 nan 8.230 nan 0.000 0.570 178 Y N 0.240 120.443 120.300 -0.161 0.000 2.588 178 Y HA 0.556 5.107 4.550 0.002 0.000 0.343 178 Y C -1.575 174.192 175.900 -0.221 0.000 1.065 178 Y CA -1.643 56.226 58.100 -0.386 0.000 1.038 178 Y CB 1.244 39.446 38.460 -0.431 0.000 1.297 178 Y HN 0.037 nan 8.280 nan 0.000 0.467 179 D N 2.817 122.470 120.400 -1.244 0.000 2.381 179 D HA 0.158 4.799 4.640 0.001 0.000 0.245 179 D C -1.461 174.206 176.300 -1.055 0.000 1.297 179 D CA -0.370 53.141 54.000 -0.816 0.000 0.931 179 D CB 0.307 40.941 40.800 -0.276 0.000 1.334 179 D HN 0.602 nan 8.370 nan 0.000 0.535 180 E N 2.404 121.953 120.200 -1.085 0.000 1.774 180 E HA 0.151 4.501 4.350 0.001 0.000 0.265 180 E C 0.497 176.946 176.600 -0.251 0.000 1.207 180 E CA 0.019 56.100 56.400 -0.532 0.000 1.054 180 E CB 0.645 30.270 29.700 -0.126 0.000 1.074 180 E HN 0.571 nan 8.360 nan 0.000 0.433 181 E N 2.584 122.654 120.200 -0.216 0.000 1.338 181 E HA -0.049 4.301 4.350 0.001 0.000 0.206 181 E C 0.436 176.980 176.600 -0.093 0.000 0.983 181 E CA 0.025 56.355 56.400 -0.118 0.000 1.002 181 E CB 0.007 29.643 29.700 -0.106 0.000 4.624 181 E HN 0.282 nan 8.360 nan 0.000 0.692 182 K N 0.677 121.000 120.400 -0.128 0.000 2.438 182 K HA 0.210 4.530 4.320 0.001 0.000 0.206 182 K C -0.004 176.540 176.600 -0.094 0.000 1.081 182 K CA 0.341 56.581 56.287 -0.079 0.000 1.053 182 K CB 0.629 33.100 32.500 -0.049 0.000 0.908 182 K HN 0.064 nan 8.250 nan 0.000 0.556 183 N N 2.755 121.362 118.700 -0.155 0.000 2.669 183 N HA -0.204 4.536 4.740 0.001 0.000 0.266 183 N C -1.583 173.899 175.510 -0.048 0.000 1.024 183 N CA 0.933 53.937 53.050 -0.078 0.000 0.766 183 N CB -0.673 37.833 38.487 0.032 0.000 0.898 183 N HN 0.208 nan 8.380 nan 0.000 0.548 184 K N 1.048 121.301 120.400 -0.245 0.000 2.477 184 K HA 0.384 4.705 4.320 0.001 0.000 0.255 184 K C -0.991 175.256 176.600 -0.589 0.000 0.952 184 K CA -0.658 55.461 56.287 -0.281 0.000 0.826 184 K CB 1.393 33.690 32.500 -0.339 0.000 1.331 184 K HN 0.123 nan 8.250 nan 0.000 0.437 185 Y N 0.540 120.495 120.300 -0.574 0.000 2.457 185 Y HA 0.434 4.985 4.550 0.001 0.000 0.333 185 Y C -0.565 174.792 175.900 -0.904 0.000 1.119 185 Y CA -0.687 57.081 58.100 -0.554 0.000 1.143 185 Y CB 1.324 39.639 38.460 -0.241 0.000 1.230 185 Y HN 0.402 nan 8.280 nan 0.000 0.469 186 Y N -0.720 119.433 120.300 -0.245 0.000 2.576 186 Y HA 0.537 5.088 4.550 0.001 0.000 0.346 186 Y C -0.217 175.431 175.900 -0.420 0.000 1.018 186 Y CA -1.427 56.325 58.100 -0.580 0.000 1.050 186 Y CB 1.926 39.463 38.460 -1.538 0.000 1.280 186 Y HN 0.410 nan 8.280 nan 0.000 0.474 187 S N 0.515 116.044 115.700 -0.286 0.000 2.690 187 S HA 0.948 5.419 4.470 0.001 0.000 0.291 187 S C -0.738 173.708 174.600 -0.257 0.000 1.138 187 S CA -0.471 57.458 58.200 -0.452 0.000 1.013 187 S CB 1.579 64.230 63.200 -0.915 0.000 1.053 187 S HN 0.815 nan 8.310 nan 0.000 0.539 188 A N 1.032 123.674 122.820 -0.297 0.000 2.612 188 A HA 0.780 5.100 4.320 0.001 0.000 0.293 188 A C -2.061 175.437 177.584 -0.143 0.000 1.075 188 A CA -0.703 51.294 52.037 -0.067 0.000 0.680 188 A CB 0.807 19.863 19.000 0.093 0.000 1.279 188 A HN 0.580 nan 8.150 nan 0.000 0.411 189 F N 0.654 120.694 119.950 0.150 0.000 2.493 189 F HA 0.549 5.077 4.527 0.001 0.000 0.329 189 F C 0.436 176.343 175.800 0.177 0.000 1.126 189 F CA -0.650 57.460 58.000 0.183 0.000 0.937 189 F CB 2.317 41.435 39.000 0.195 0.000 1.146 189 F HN 0.577 nan 8.300 nan 0.000 0.442 190 V N 2.531 122.677 119.914 0.387 0.000 2.612 190 V HA 0.597 4.717 4.120 0.001 0.000 0.301 190 V C -0.294 175.991 176.094 0.317 0.000 1.046 190 V CA -1.094 61.396 62.300 0.317 0.000 0.946 190 V CB 1.585 33.584 31.823 0.293 0.000 1.003 190 V HN 0.631 nan 8.190 nan 0.000 0.459 191 L N 4.551 125.908 121.223 0.225 0.000 2.500 191 L HA 0.216 4.557 4.340 0.001 0.000 0.272 191 L C 0.947 177.912 176.870 0.157 0.000 1.149 191 L CA -0.052 54.893 54.840 0.175 0.000 0.897 191 L CB 0.758 42.895 42.059 0.130 0.000 1.178 191 L HN 0.644 nan 8.230 nan 0.000 0.473 192 V N 2.348 122.340 119.914 0.131 0.000 2.695 192 V HA 0.080 4.201 4.120 0.001 0.000 0.230 192 V C 0.466 176.599 176.094 0.065 0.000 1.110 192 V CA 0.700 63.046 62.300 0.076 0.000 1.159 192 V CB 0.135 31.946 31.823 -0.020 0.000 0.875 192 V HN 0.725 nan 8.190 nan 0.000 0.502 193 K N 1.985 122.371 120.400 -0.024 0.000 2.621 193 K HA 0.302 4.622 4.320 0.001 0.000 0.233 193 K C -0.431 176.111 176.600 -0.097 0.000 0.972 193 K CA -0.081 56.123 56.287 -0.139 0.000 0.988 193 K CB 0.909 33.158 32.500 -0.418 0.000 1.187 193 K HN 0.478 nan 8.250 nan 0.000 0.471 194 T N 1.044 115.568 114.554 -0.051 0.000 2.739 194 T HA 0.292 4.642 4.350 0.001 0.000 0.298 194 T C -0.092 174.569 174.700 -0.065 0.000 0.929 194 T CA -0.528 61.549 62.100 -0.038 0.000 1.014 194 T CB 0.189 69.055 68.868 -0.003 0.000 0.914 194 T HN 0.466 nan 8.240 nan 0.000 0.509 195 T N 3.917 118.423 114.554 -0.081 0.000 2.806 195 T HA 0.514 4.864 4.350 0.001 0.000 0.290 195 T C 0.633 175.298 174.700 -0.058 0.000 0.966 195 T CA -0.727 61.320 62.100 -0.088 0.000 1.060 195 T CB 1.158 69.952 68.868 -0.124 0.000 0.927 195 T HN 0.824 nan 8.240 nan 0.000 0.485 196 N N 1.320 119.992 118.700 -0.047 0.000 2.459 196 N HA -0.059 4.682 4.740 0.001 0.000 0.273 196 N C -2.837 172.656 175.510 -0.029 0.000 1.655 196 N CA -0.117 52.916 53.050 -0.027 0.000 3.288 196 N CB -1.186 37.293 38.487 -0.014 0.000 1.516 196 N HN 0.452 nan 8.380 nan 0.000 1.133 197 P HA 0.235 nan 4.420 nan 0.000 0.264 197 P C -0.722 176.543 177.300 -0.058 0.000 1.537 197 P CA 0.279 63.354 63.100 -0.041 0.000 1.189 197 P CB -0.082 31.593 31.700 -0.042 0.000 1.687 198 D N 0.601 120.972 120.400 -0.048 0.000 2.411 198 D HA -0.106 4.534 4.640 0.001 0.000 0.226 198 D C 1.000 177.257 176.300 -0.072 0.000 0.988 198 D CA 1.025 54.994 54.000 -0.051 0.000 0.938 198 D CB -0.122 40.658 40.800 -0.034 0.000 0.883 198 D HN 0.359 nan 8.370 nan 0.000 0.525 199 S N -0.752 114.894 115.700 -0.090 0.000 2.554 199 S HA 0.331 4.801 4.470 0.001 0.000 0.226 199 S C 1.158 175.636 174.600 -0.205 0.000 0.980 199 S CA -0.532 57.589 58.200 -0.133 0.000 0.939 199 S CB 0.489 63.622 63.200 -0.111 0.000 0.832 199 S HN 0.188 nan 8.310 nan 0.000 0.486 200 A N 2.324 125.049 122.820 -0.159 0.000 2.993 200 A HA 0.475 4.796 4.320 0.001 0.000 0.281 200 A C 0.346 177.805 177.584 -0.209 0.000 1.847 200 A CA -0.359 51.577 52.037 -0.169 0.000 1.470 200 A CB -0.988 17.951 19.000 -0.102 0.000 1.028 200 A HN 0.762 nan 8.150 nan 0.000 0.604 201 I N -0.587 119.738 120.570 -0.408 0.000 3.842 201 I HA 0.563 4.734 4.170 0.001 0.000 0.273 201 I C 1.143 177.070 176.117 -0.317 0.000 1.348 201 I CA -0.565 60.501 61.300 -0.391 0.000 0.948 201 I CB 0.748 38.420 38.000 -0.546 0.000 1.534 201 I HN 0.767 nan 8.210 nan 0.000 0.656 202 F N -1.308 118.651 119.950 0.016 0.000 2.574 202 F HA -0.424 4.103 4.527 0.001 0.000 0.630 202 F C 1.844 177.681 175.800 0.062 0.000 0.496 202 F CA 1.436 59.450 58.000 0.024 0.000 0.836 202 F CB -1.265 37.715 39.000 -0.034 0.000 1.679 202 F HN 0.486 nan 8.300 nan 0.000 0.260 203 Q N 0.489 120.417 119.800 0.213 0.000 2.245 203 Q HA -0.117 4.224 4.340 0.001 0.000 0.201 203 Q C 1.896 178.043 176.000 0.245 0.000 0.955 203 Q CA 1.710 57.628 55.803 0.193 0.000 0.870 203 Q CB 0.061 28.850 28.738 0.085 0.000 0.945 203 Q HN 0.721 nan 8.270 nan 0.000 0.461 204 K N -2.193 118.307 120.400 0.167 0.000 2.567 204 K HA 0.186 4.506 4.320 0.001 0.000 0.199 204 K C 1.325 178.008 176.600 0.140 0.000 1.412 204 K CA 0.040 56.441 56.287 0.190 0.000 1.020 204 K CB 0.044 32.622 32.500 0.130 0.000 1.487 204 K HN -0.133 nan 8.250 nan 0.000 0.531 205 N N 1.034 119.795 118.700 0.101 0.000 2.309 205 N HA -0.020 4.721 4.740 0.001 0.000 0.182 205 N C -0.079 175.503 175.510 0.120 0.000 1.018 205 N CA 0.619 53.724 53.050 0.093 0.000 0.876 205 N CB -0.143 38.383 38.487 0.065 0.000 0.972 205 N HN 0.104 nan 8.380 nan 0.000 0.434 206 L N 0.988 122.307 121.223 0.161 0.000 2.319 206 L HA 0.445 4.785 4.340 0.001 0.000 0.280 206 L C 0.605 177.549 176.870 0.124 0.000 1.099 206 L CA 0.007 54.943 54.840 0.160 0.000 0.828 206 L CB 0.234 42.422 42.059 0.214 0.000 1.150 206 L HN 0.121 nan 8.230 nan 0.000 0.442 207 S N 3.786 119.541 115.700 0.091 0.000 2.618 207 S HA 0.825 5.296 4.470 0.001 0.000 0.277 207 S C -1.092 173.536 174.600 0.047 0.000 1.138 207 S CA -0.610 57.630 58.200 0.065 0.000 0.844 207 S CB 1.243 64.480 63.200 0.061 0.000 1.127 207 S HN 0.539 nan 8.310 nan 0.000 0.474 208 L N 1.262 122.503 121.223 0.031 0.000 2.446 208 L HA 0.494 4.835 4.340 0.001 0.000 0.268 208 L C -1.197 175.682 176.870 0.016 0.000 0.975 208 L CA -0.285 54.568 54.840 0.021 0.000 0.848 208 L CB 1.132 43.200 42.059 0.015 0.000 1.225 208 L HN 0.778 nan 8.230 nan 0.000 0.410 209 D N 3.496 123.906 120.400 0.016 0.000 2.723 209 D HA -0.237 4.404 4.640 0.001 0.000 0.236 209 D C 0.447 176.757 176.300 0.016 0.000 1.138 209 D CA 1.488 55.497 54.000 0.014 0.000 0.676 209 D CB -0.828 39.977 40.800 0.008 0.000 1.069 209 D HN 0.949 nan 8.370 nan 0.000 0.430 210 N N -1.566 117.148 118.700 0.023 0.000 2.828 210 N HA -0.234 4.506 4.740 0.001 0.000 0.248 210 N C -0.649 174.880 175.510 0.031 0.000 1.044 210 N CA 1.515 54.583 53.050 0.029 0.000 0.851 210 N CB -0.458 38.045 38.487 0.026 0.000 1.136 210 N HN 0.474 nan 8.380 nan 0.000 0.572 211 K N 1.202 121.614 120.400 0.019 0.000 2.240 211 K HA 0.265 4.586 4.320 0.001 0.000 0.271 211 K C 0.108 176.699 176.600 -0.014 0.000 1.018 211 K CA -0.479 55.808 56.287 -0.000 0.000 0.874 211 K CB 1.205 33.696 32.500 -0.015 0.000 1.098 211 K HN 0.175 nan 8.250 nan 0.000 0.458 212 Q N 0.829 120.611 119.800 -0.031 0.000 2.479 212 Q HA -0.035 4.306 4.340 0.001 0.000 0.267 212 Q C 1.239 177.202 176.000 -0.061 0.000 1.071 212 Q CA 0.074 55.884 55.803 0.012 0.000 0.935 212 Q CB 0.643 29.468 28.738 0.146 0.000 1.295 212 Q HN 0.821 nan 8.270 nan 0.000 0.476 213 A N 1.875 124.744 122.820 0.081 0.000 1.865 213 A HA -0.259 4.061 4.320 0.001 0.000 0.217 213 A C 1.842 179.453 177.584 0.046 0.000 1.191 213 A CA 2.135 54.224 52.037 0.087 0.000 0.623 213 A CB -1.087 18.018 19.000 0.174 0.000 0.826 213 A HN 0.890 nan 8.150 nan 0.000 0.444 214 Y N -0.197 120.100 120.300 -0.004 0.000 2.241 214 Y HA -0.143 4.407 4.550 0.001 0.000 0.286 214 Y C 1.887 177.709 175.900 -0.130 0.000 1.166 214 Y CA 1.154 59.215 58.100 -0.066 0.000 1.203 214 Y CB -1.359 37.044 38.460 -0.095 0.000 0.977 214 Y HN 0.019 nan 8.280 nan 0.000 0.529 215 V N 1.188 120.584 119.914 -0.863 0.000 2.244 215 V HA -0.262 3.858 4.120 0.001 0.000 0.244 215 V C 2.534 178.488 176.094 -0.235 0.000 1.042 215 V CA 1.731 63.648 62.300 -0.638 0.000 1.006 215 V CB -0.668 30.792 31.823 -0.606 0.000 0.641 215 V HN 0.405 nan 8.190 nan 0.000 0.446 216 I N -0.597 119.878 120.570 -0.159 0.000 2.530 216 I HA -0.249 3.921 4.170 0.001 0.000 0.257 216 I C 2.170 178.277 176.117 -0.016 0.000 1.179 216 I CA 1.909 63.178 61.300 -0.052 0.000 1.440 216 I CB -0.866 37.120 38.000 -0.023 0.000 1.087 216 I HN 0.386 nan 8.210 nan 0.000 0.440 217 M N -0.355 119.228 119.600 -0.028 0.000 2.466 217 M HA 0.038 4.519 4.480 0.001 0.000 0.265 217 M C 2.221 178.515 176.300 -0.010 0.000 1.122 217 M CA 0.882 56.191 55.300 0.016 0.000 1.157 217 M CB 0.146 32.779 32.600 0.055 0.000 1.352 217 M HN 0.129 nan 8.290 nan 0.000 0.464 218 A N -0.039 122.692 122.820 -0.149 0.000 1.930 218 A HA -0.154 4.167 4.320 0.001 0.000 0.217 218 A C 2.024 179.655 177.584 0.079 0.000 1.175 218 A CA 1.200 53.007 52.037 -0.384 0.000 0.627 218 A CB -0.541 17.967 19.000 -0.820 0.000 0.815 218 A HN 0.497 nan 8.150 nan 0.000 0.443 219 Q N -0.329 119.575 119.800 0.172 0.000 2.016 219 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 219 Q C 1.979 178.093 176.000 0.190 0.000 0.978 219 Q CA 1.389 57.332 55.803 0.233 0.000 0.833 219 Q CB -0.349 28.458 28.738 0.115 0.000 0.895 219 Q HN 0.643 nan 8.270 nan 0.000 0.427 220 E N 0.429 120.705 120.200 0.126 0.000 2.118 220 E HA -0.157 4.193 4.350 0.001 0.000 0.195 220 E C 1.844 178.538 176.600 0.157 0.000 0.992 220 E CA 1.024 57.489 56.400 0.108 0.000 0.804 220 E CB -0.124 29.618 29.700 0.069 0.000 0.741 220 E HN 0.305 nan 8.360 nan 0.000 0.458 221 A N 1.584 124.534 122.820 0.216 0.000 1.865 221 A HA -0.165 4.156 4.320 0.001 0.000 0.217 221 A C 2.719 180.486 177.584 0.306 0.000 1.191 221 A CA 2.539 54.753 52.037 0.295 0.000 0.623 221 A CB -1.170 18.121 19.000 0.484 0.000 0.826 221 A HN 0.267 nan 8.150 nan 0.000 0.444 222 L N -0.237 121.216 121.223 0.383 0.000 2.056 222 L HA -0.143 4.197 4.340 0.001 0.000 0.207 222 L C 2.053 179.062 176.870 0.231 0.000 1.078 222 L CA 2.633 57.678 54.840 0.341 0.000 0.749 222 L CB -2.199 40.152 42.059 0.486 0.000 0.901 222 L HN 0.702 nan 8.230 nan 0.000 0.433 223 N N -0.803 118.015 118.700 0.197 0.000 2.272 223 N HA -0.230 4.510 4.740 0.001 0.000 0.185 223 N C 1.901 177.500 175.510 0.148 0.000 1.014 223 N CA 1.423 54.559 53.050 0.143 0.000 0.870 223 N CB -0.137 38.411 38.487 0.102 0.000 0.975 223 N HN 0.654 nan 8.380 nan 0.000 0.433 224 M N 0.375 120.067 119.600 0.153 0.000 2.288 224 M HA 0.073 4.554 4.480 0.001 0.000 0.266 224 M C 2.049 178.471 176.300 0.204 0.000 1.072 224 M CA 1.180 56.576 55.300 0.160 0.000 1.132 224 M CB -0.314 32.362 32.600 0.127 0.000 1.386 224 M HN -0.143 nan 8.290 nan 0.000 0.432 225 S N -0.698 115.110 115.700 0.179 0.000 2.383 225 S HA -0.084 4.386 4.470 0.001 0.000 0.227 225 S C 1.921 176.605 174.600 0.139 0.000 1.026 225 S CA 1.661 59.955 58.200 0.157 0.000 0.981 225 S CB -0.266 63.025 63.200 0.151 0.000 0.818 225 S HN 0.654 nan 8.310 nan 0.000 0.472 226 S N 0.175 115.963 115.700 0.146 0.000 2.357 226 S HA -0.035 4.435 4.470 0.001 0.000 0.221 226 S C 1.429 176.095 174.600 0.111 0.000 1.031 226 S CA 1.142 59.409 58.200 0.111 0.000 0.982 226 S CB -0.657 62.609 63.200 0.109 0.000 0.853 226 S HN 0.712 nan 8.310 nan 0.000 0.458 227 Y N 3.600 123.919 120.300 0.033 0.000 1.956 227 Y HA -0.276 4.274 4.550 0.001 0.000 0.258 227 Y C 1.728 177.626 175.900 -0.004 0.000 1.152 227 Y CA 1.948 60.057 58.100 0.014 0.000 1.093 227 Y CB -0.836 37.635 38.460 0.018 0.000 0.945 227 Y HN 0.222 nan 8.280 nan 0.000 0.488 228 L N 0.415 121.575 121.223 -0.105 0.000 2.622 228 L HA 0.036 4.376 4.340 0.001 0.000 0.233 228 L C 0.602 177.440 176.870 -0.053 0.000 1.156 228 L CA 0.773 55.472 54.840 -0.234 0.000 0.866 228 L CB -1.889 40.125 42.059 -0.074 0.000 0.980 228 L HN 0.446 nan 8.230 nan 0.000 0.448 229 N N 1.206 119.892 118.700 -0.024 0.000 2.560 229 N HA -0.219 4.522 4.740 0.001 0.000 0.296 229 N C 0.489 175.966 175.510 -0.056 0.000 1.257 229 N CA 0.588 53.620 53.050 -0.030 0.000 0.717 229 N CB -0.420 38.015 38.487 -0.087 0.000 0.951 229 N HN 0.517 nan 8.380 nan 0.000 0.542 230 L N 1.256 122.484 121.223 0.007 0.000 2.270 230 L HA -0.068 4.273 4.340 0.001 0.000 0.210 230 L C 2.142 178.951 176.870 -0.102 0.000 1.104 230 L CA 0.518 55.343 54.840 -0.026 0.000 0.804 230 L CB -0.270 41.830 42.059 0.067 0.000 0.937 230 L HN 0.475 nan 8.230 nan 0.000 0.450 231 E N 1.795 121.976 120.200 -0.032 0.000 2.081 231 E HA -0.360 3.990 4.350 0.001 0.000 0.235 231 E C 2.044 178.599 176.600 -0.076 0.000 1.043 231 E CA 2.650 59.041 56.400 -0.014 0.000 0.924 231 E CB -0.389 29.307 29.700 -0.006 0.000 0.821 231 E HN 0.558 nan 8.360 nan 0.000 0.517 232 Q N -0.464 119.265 119.800 -0.118 0.000 2.376 232 Q HA -0.159 4.182 4.340 0.001 0.000 0.211 232 Q C 0.888 176.760 176.000 -0.213 0.000 0.986 232 Q CA 1.464 57.181 55.803 -0.142 0.000 0.886 232 Q CB -0.382 28.270 28.738 -0.143 0.000 0.927 232 Q HN 0.290 nan 8.270 nan 0.000 0.457 233 N N 1.072 119.572 118.700 -0.335 0.000 2.268 233 N HA 0.075 4.816 4.740 0.001 0.000 0.204 233 N C -0.646 174.729 175.510 -0.226 0.000 1.124 233 N CA 0.131 52.922 53.050 -0.432 0.000 0.838 233 N CB 0.184 38.036 38.487 -1.057 0.000 0.994 233 N HN 0.404 nan 8.380 nan 0.000 0.489 234 N N 0.589 119.214 118.700 -0.125 0.000 2.741 234 N HA -0.140 4.600 4.740 0.001 0.000 0.250 234 N C -0.914 174.585 175.510 -0.018 0.000 1.115 234 N CA 0.633 53.658 53.050 -0.041 0.000 0.724 234 N CB -0.176 38.295 38.487 -0.027 0.000 1.090 234 N HN 0.282 nan 8.380 nan 0.000 0.558 235 E N -0.208 119.965 120.200 -0.045 0.000 2.393 235 E HA 0.762 5.112 4.350 0.001 0.000 0.265 235 E C -0.346 176.248 176.600 -0.010 0.000 0.941 235 E CA -0.434 55.914 56.400 -0.088 0.000 0.801 235 E CB 1.445 31.100 29.700 -0.076 0.000 1.313 235 E HN 0.173 nan 8.360 nan 0.000 0.435 236 F N -2.084 117.820 119.950 -0.077 0.000 2.807 236 F HA 0.573 5.101 4.527 0.001 0.000 0.316 236 F C -1.574 174.122 175.800 -0.173 0.000 1.162 236 F CA -1.128 56.795 58.000 -0.129 0.000 0.910 236 F CB 0.780 39.647 39.000 -0.221 0.000 1.314 236 F HN 0.272 nan 8.300 nan 0.000 0.454 237 I N 2.079 122.800 120.570 0.251 0.000 2.437 237 I HA 0.568 4.739 4.170 0.001 0.000 0.279 237 I C 0.392 176.446 176.117 -0.105 0.000 1.028 237 I CA -0.496 60.848 61.300 0.074 0.000 1.142 237 I CB 1.048 39.095 38.000 0.078 0.000 1.266 237 I HN 0.980 nan 8.210 nan 0.000 0.461 238 G N 5.187 113.887 108.800 -0.167 0.000 2.583 238 G HA2 0.694 4.654 3.960 0.001 0.000 0.280 238 G HA3 0.694 4.654 3.960 0.001 0.000 0.280 238 G C -1.007 173.693 174.900 -0.333 0.000 1.376 238 G CA -0.234 44.608 45.100 -0.431 0.000 1.043 238 G HN 0.305 nan 8.290 nan 0.000 0.538 239 F N -1.879 118.273 119.950 0.336 0.000 2.593 239 F HA 0.568 5.096 4.527 0.001 0.000 0.320 239 F C -0.147 175.820 175.800 0.278 0.000 1.060 239 F CA -1.290 56.857 58.000 0.245 0.000 0.940 239 F CB 2.171 41.206 39.000 0.058 0.000 1.268 239 F HN 0.174 nan 8.300 nan 0.000 0.475 240 V N 2.870 123.013 119.914 0.383 0.000 2.357 240 V HA 0.607 4.728 4.120 0.001 0.000 0.284 240 V C -0.788 175.379 176.094 0.122 0.000 1.018 240 V CA -0.645 61.771 62.300 0.193 0.000 0.841 240 V CB 1.416 33.322 31.823 0.138 0.000 0.991 240 V HN 0.546 nan 8.190 nan 0.000 0.437 241 V N 3.983 123.939 119.914 0.071 0.000 2.482 241 V HA 0.546 4.666 4.120 0.001 0.000 0.295 241 V C 0.781 176.848 176.094 -0.044 0.000 1.026 241 V CA -0.662 61.638 62.300 0.001 0.000 0.856 241 V CB 1.793 33.618 31.823 0.003 0.000 1.001 241 V HN 0.924 nan 8.190 nan 0.000 0.424 242 G N 3.149 111.902 108.800 -0.079 0.000 2.265 242 G HA2 0.291 4.251 3.960 0.001 0.000 0.240 242 G HA3 0.291 4.251 3.960 0.001 0.000 0.240 242 G C 1.184 175.989 174.900 -0.159 0.000 1.270 242 G CA 0.380 45.418 45.100 -0.104 0.000 0.901 242 G HN 1.179 nan 8.290 nan 0.000 0.507 243 A N 3.023 125.759 122.820 -0.140 0.000 1.927 243 A HA -0.244 4.076 4.320 0.001 0.000 0.220 243 A C 2.103 179.446 177.584 -0.402 0.000 1.185 243 A CA 2.010 53.940 52.037 -0.178 0.000 0.639 243 A CB -0.606 18.335 19.000 -0.099 0.000 0.820 243 A HN 0.980 nan 8.150 nan 0.000 0.451 244 N N -1.113 117.358 118.700 -0.382 0.000 2.485 244 N HA 0.095 4.836 4.740 0.001 0.000 0.199 244 N C -0.035 175.054 175.510 -0.702 0.000 1.236 244 N CA 0.744 53.439 53.050 -0.592 0.000 0.852 244 N CB 0.070 38.452 38.487 -0.175 0.000 1.018 244 N HN 0.103 nan 8.380 nan 0.000 0.457 245 S N 0.261 115.597 115.700 -0.607 0.000 2.514 245 S HA 0.192 4.662 4.470 0.001 0.000 0.179 245 S C -0.138 174.276 174.600 -0.310 0.000 1.409 245 S CA -0.841 57.140 58.200 -0.365 0.000 1.138 245 S CB -0.337 62.711 63.200 -0.252 0.000 1.217 245 S HN 0.346 nan 8.310 nan 0.000 0.493 246 Y N 0.881 121.184 120.300 0.005 0.000 2.181 246 Y HA -0.160 4.391 4.550 0.001 0.000 0.288 246 Y C 2.162 178.091 175.900 0.049 0.000 1.146 246 Y CA 0.858 58.975 58.100 0.029 0.000 1.164 246 Y CB -0.385 38.092 38.460 0.028 0.000 0.982 246 Y HN 0.359 nan 8.280 nan 0.000 0.515 247 D N 0.557 121.074 120.400 0.195 0.000 2.087 247 D HA -0.162 4.479 4.640 0.001 0.000 0.192 247 D C 1.833 178.236 176.300 0.172 0.000 0.993 247 D CA 1.853 55.952 54.000 0.166 0.000 0.828 247 D CB -0.263 40.616 40.800 0.133 0.000 0.968 247 D HN 0.432 nan 8.370 nan 0.000 0.448 248 E N 0.291 120.529 120.200 0.064 0.000 2.106 248 E HA -0.135 4.215 4.350 0.001 0.000 0.192 248 E C 1.860 178.506 176.600 0.077 0.000 0.984 248 E CA 0.483 56.908 56.400 0.041 0.000 0.806 248 E CB -0.197 29.298 29.700 -0.341 0.000 0.750 248 E HN 0.114 nan 8.360 nan 0.000 0.458 249 M N 1.099 120.718 119.600 0.032 0.000 2.065 249 M HA -0.115 4.366 4.480 0.001 0.000 0.259 249 M C 0.569 176.952 176.300 0.137 0.000 1.071 249 M CA 1.330 56.662 55.300 0.053 0.000 1.109 249 M CB -0.291 32.320 32.600 0.018 0.000 1.313 249 M HN -0.100 nan 8.290 nan 0.000 0.408 250 N N 1.153 119.956 118.700 0.173 0.000 2.421 250 N HA 0.063 4.803 4.740 0.001 0.000 0.260 250 N C -1.484 174.209 175.510 0.305 0.000 1.173 250 N CA 0.375 53.544 53.050 0.197 0.000 0.960 250 N CB -0.293 38.294 38.487 0.167 0.000 1.273 250 N HN 0.557 nan 8.380 nan 0.000 0.497 251 Y N 3.261 123.635 120.300 0.125 0.000 2.972 251 Y HA -0.095 4.456 4.550 0.001 0.000 0.416 251 Y C 0.409 176.420 175.900 0.185 0.000 1.025 251 Y CA -0.494 57.699 58.100 0.155 0.000 1.704 251 Y CB -0.291 38.270 38.460 0.169 0.000 1.711 251 Y HN 0.301 nan 8.280 nan 0.000 0.608 252 I N -1.187 119.766 120.570 0.638 0.000 4.519 252 I HA -0.459 3.712 4.170 0.001 0.000 0.056 252 I C 1.424 177.746 176.117 0.341 0.000 0.610 252 I CA 1.916 63.398 61.300 0.302 0.000 0.951 252 I CB -1.320 36.596 38.000 -0.139 0.000 0.858 252 I HN 0.634 nan 8.210 nan 0.000 0.164 253 R N 1.361 121.997 120.500 0.227 0.000 2.276 253 R HA -0.001 4.340 4.340 0.001 0.000 0.203 253 R C 1.878 178.290 176.300 0.186 0.000 1.017 253 R CA 2.088 58.292 56.100 0.173 0.000 1.010 253 R CB -0.477 29.890 30.300 0.111 0.000 0.900 253 R HN 0.762 nan 8.270 nan 0.000 0.469 254 T N -5.172 109.533 114.554 0.253 0.000 3.038 254 T HA 0.046 4.396 4.350 0.001 0.000 0.244 254 T C 1.737 176.564 174.700 0.212 0.000 1.016 254 T CA 0.724 62.935 62.100 0.185 0.000 1.098 254 T CB -0.457 68.500 68.868 0.148 0.000 0.954 254 T HN 0.111 nan 8.240 nan 0.000 0.469 255 Y N -0.042 120.478 120.300 0.367 0.000 2.537 255 Y HA 0.675 5.226 4.550 0.001 0.000 0.303 255 Y C 1.147 177.117 175.900 0.116 0.000 1.176 255 Y CA -1.053 57.206 58.100 0.265 0.000 1.273 255 Y CB -1.099 37.600 38.460 0.399 0.000 1.110 255 Y HN 0.394 nan 8.280 nan 0.000 0.518 256 F N -0.336 119.689 119.950 0.125 0.000 2.268 256 F HA 0.222 4.750 4.527 0.001 0.000 0.262 256 F C -1.359 174.484 175.800 0.071 0.000 0.910 256 F CA 0.293 58.363 58.000 0.116 0.000 1.142 256 F CB 0.312 39.416 39.000 0.174 0.000 1.229 256 F HN 0.100 nan 8.300 nan 0.000 0.781 257 P HA 0.293 nan 4.420 nan 0.000 0.390 257 P C -1.164 176.189 177.300 0.089 0.000 1.509 257 P CA 0.232 63.458 63.100 0.209 0.000 1.647 257 P CB 0.159 31.931 31.700 0.120 0.000 1.781 258 N N -0.543 118.206 118.700 0.082 0.000 2.238 258 N HA 0.152 4.892 4.740 0.001 0.000 0.222 258 N C -0.299 175.140 175.510 -0.118 0.000 1.133 258 N CA -0.358 52.665 53.050 -0.045 0.000 0.854 258 N CB 0.329 38.802 38.487 -0.023 0.000 1.041 258 N HN 0.070 nan 8.380 nan 0.000 0.510 259 C N 1.438 120.709 119.300 -0.047 0.000 2.452 259 C HA 0.273 4.733 4.460 0.001 0.000 0.379 259 C C 0.306 175.128 174.990 -0.280 0.000 1.275 259 C CA -0.750 58.177 59.018 -0.152 0.000 2.056 259 C CB -0.875 26.807 27.740 -0.098 0.000 2.506 259 C HN 0.345 nan 8.230 nan 0.000 0.560 260 Y N 3.102 123.106 120.300 -0.494 0.000 2.511 260 Y HA 0.357 4.908 4.550 0.001 0.000 0.332 260 Y C 0.756 176.603 175.900 -0.088 0.000 1.177 260 Y CA 0.493 58.360 58.100 -0.388 0.000 1.422 260 Y CB 0.140 38.092 38.460 -0.848 0.000 1.271 260 Y HN 0.413 nan 8.280 nan 0.000 0.550 261 I N 4.630 125.313 120.570 0.189 0.000 2.465 261 I HA 0.271 4.441 4.170 0.001 0.000 0.291 261 I C -1.227 175.040 176.117 0.250 0.000 1.014 261 I CA -1.038 60.408 61.300 0.242 0.000 1.093 261 I CB 1.973 40.063 38.000 0.150 0.000 1.267 261 I HN 0.342 nan 8.210 nan 0.000 0.431 262 L N 5.774 127.112 121.223 0.191 0.000 2.319 262 L HA 0.490 4.830 4.340 0.001 0.000 0.281 262 L C -0.427 176.438 176.870 -0.007 0.000 1.005 262 L CA 0.234 55.054 54.840 -0.032 0.000 0.828 262 L CB 1.631 43.423 42.059 -0.445 0.000 1.227 262 L HN 0.530 nan 8.230 nan 0.000 0.415 263 S N 6.722 122.415 115.700 -0.013 0.000 2.601 263 S HA 0.679 5.149 4.470 0.001 0.000 0.312 263 S C -2.661 171.914 174.600 -0.041 0.000 1.107 263 S CA -1.278 56.910 58.200 -0.020 0.000 1.129 263 S CB 0.732 63.925 63.200 -0.012 0.000 0.982 263 S HN 0.476 nan 8.310 nan 0.000 0.469 264 P HA 0.556 nan 4.420 nan 0.000 0.284 264 P C 0.608 177.879 177.300 -0.048 0.000 1.253 264 P CA -0.051 63.025 63.100 -0.041 0.000 0.800 264 P CB 1.576 33.264 31.700 -0.020 0.000 0.961 265 G N 0.490 109.260 108.800 -0.050 0.000 4.166 265 G HA2 -0.024 3.936 3.960 0.001 0.000 0.115 265 G HA3 -0.024 3.936 3.960 0.001 0.000 0.115 265 G C 1.469 176.344 174.900 -0.042 0.000 1.297 265 G CA 0.444 45.516 45.100 -0.048 0.000 1.045 265 G HN 0.374 nan 8.290 nan 0.000 0.346 266 I N 1.526 122.061 120.570 -0.059 0.000 2.181 266 I HA 0.305 4.476 4.170 0.001 0.000 0.247 266 I C 1.789 177.868 176.117 -0.064 0.000 1.081 266 I CA 2.825 64.086 61.300 -0.065 0.000 1.340 266 I CB -1.183 36.731 38.000 -0.143 0.000 1.036 266 I HN 1.061 nan 8.210 nan 0.000 0.417 274 H N -2.249 116.859 119.070 0.065 0.000 3.020 274 H HA 1.155 5.712 4.556 0.001 0.000 0.303 274 H C -0.453 174.939 175.328 0.107 0.000 1.332 274 H CA 0.858 56.949 56.048 0.072 0.000 1.282 274 H CB 0.192 29.994 29.762 0.066 0.000 1.928 274 H HN 2.792 nan 8.280 nan 0.000 0.519 275 K N -0.983 119.493 120.400 0.126 0.000 2.210 275 K HA 0.913 5.234 4.320 0.001 0.000 0.256 275 K C 0.584 177.267 176.600 0.138 0.000 0.854 275 K CA 0.926 57.307 56.287 0.156 0.000 0.706 275 K CB 0.234 32.910 32.500 0.293 0.000 1.474 275 K HN 1.965 nan 8.250 nan 0.000 0.371 276 T N -1.607 113.036 114.554 0.148 0.000 3.622 276 T HA 0.202 4.552 4.350 0.001 0.000 0.312 276 T C 0.889 175.664 174.700 0.125 0.000 0.888 276 T CA 0.423 62.590 62.100 0.112 0.000 0.957 276 T CB -0.645 68.262 68.868 0.064 0.000 1.200 276 T HN 0.396 nan 8.240 nan 0.000 0.633 277 L N 1.207 122.545 121.223 0.193 0.000 2.599 277 L HA 0.183 4.523 4.340 0.001 0.000 0.230 277 L C 2.296 179.354 176.870 0.313 0.000 1.141 277 L CA 0.505 55.447 54.840 0.170 0.000 0.877 277 L CB -0.838 41.199 42.059 -0.037 0.000 1.009 277 L HN 0.250 nan 8.230 nan 0.000 0.447 278 T N -0.839 113.889 114.554 0.291 0.000 2.867 278 T HA -0.160 4.191 4.350 0.001 0.000 0.268 278 T C 1.474 176.251 174.700 0.128 0.000 1.057 278 T CA 1.300 63.498 62.100 0.163 0.000 1.136 278 T CB -0.361 68.545 68.868 0.063 0.000 0.874 278 T HN 0.444 nan 8.240 nan 0.000 0.466 279 N N 0.875 119.646 118.700 0.119 0.000 2.575 279 N HA 0.037 4.778 4.740 0.001 0.000 0.192 279 N C 1.249 176.852 175.510 0.156 0.000 1.200 279 N CA -0.313 52.808 53.050 0.117 0.000 0.897 279 N CB 0.027 38.553 38.487 0.063 0.000 0.990 279 N HN 0.349 nan 8.380 nan 0.000 0.449 280 G N -0.428 108.464 108.800 0.153 0.000 3.375 280 G HA2 0.142 4.103 3.960 0.001 0.000 0.247 280 G HA3 0.142 4.103 3.960 0.001 0.000 0.247 280 G C -0.277 174.709 174.900 0.144 0.000 1.343 280 G CA 0.254 45.444 45.100 0.150 0.000 1.368 280 G HN 0.383 nan 8.290 nan 0.000 0.549 281 Y N -0.775 119.615 120.300 0.151 0.000 2.733 281 Y HA 0.475 5.026 4.550 0.001 0.000 0.269 281 Y C -0.232 175.744 175.900 0.127 0.000 1.038 281 Y CA -0.780 57.388 58.100 0.113 0.000 1.358 281 Y CB -1.167 37.359 38.460 0.111 0.000 1.145 281 Y HN 0.782 nan 8.280 nan 0.000 0.513 282 H N 0.361 119.463 119.070 0.053 0.000 3.513 282 H HA 0.954 5.510 4.556 0.001 0.000 0.278 282 H C 0.104 175.450 175.328 0.031 0.000 1.683 282 H CA -0.019 56.055 56.048 0.044 0.000 1.552 282 H CB 2.203 31.993 29.762 0.047 0.000 1.474 282 H HN 0.633 nan 8.280 nan 0.000 0.870 283 K N -1.473 118.957 120.400 0.049 0.000 5.036 283 K HA 0.129 4.450 4.320 0.001 0.000 0.687 283 K C -1.133 175.620 176.600 0.255 0.000 0.896 283 K CA -0.050 56.221 56.287 -0.026 0.000 0.974 283 K CB 0.159 32.602 32.500 -0.095 0.000 1.891 283 K HN 0.708 nan 8.250 nan 0.000 0.909 284 S N 1.413 117.169 115.700 0.094 0.000 2.546 284 S HA 0.096 4.567 4.470 0.001 0.000 0.290 284 S C 0.565 175.220 174.600 0.092 0.000 1.262 284 S CA -0.054 58.201 58.200 0.091 0.000 1.083 284 S CB -0.510 62.647 63.200 -0.072 0.000 0.859 284 S HN 0.426 nan 8.310 nan 0.000 0.495 285 Y N 3.465 123.793 120.300 0.047 0.000 2.275 285 Y HA 0.096 4.646 4.550 0.001 0.000 0.432 285 Y C 1.437 177.351 175.900 0.024 0.000 1.244 285 Y CA 0.360 58.484 58.100 0.040 0.000 1.925 285 Y CB -1.201 37.279 38.460 0.034 0.000 1.609 285 Y HN 0.901 nan 8.280 nan 0.000 0.751 286 E N -2.930 117.354 120.200 0.140 0.000 2.885 286 E HA -0.322 4.028 4.350 0.001 0.000 0.267 286 E C 0.095 176.742 176.600 0.079 0.000 1.100 286 E CA 1.996 58.442 56.400 0.076 0.000 0.779 286 E CB -1.940 27.734 29.700 -0.043 0.000 1.383 286 E HN 0.787 nan 8.360 nan 0.000 0.443 287 K N -0.582 119.812 120.400 -0.009 0.000 2.520 287 K HA 0.366 4.687 4.320 0.001 0.000 0.206 287 K C -0.156 176.423 176.600 -0.036 0.000 1.122 287 K CA 0.184 56.342 56.287 -0.214 0.000 1.045 287 K CB 0.697 32.893 32.500 -0.507 0.000 0.932 287 K HN 0.212 nan 8.250 nan 0.000 0.571 288 I N 1.479 122.097 120.570 0.080 0.000 2.831 288 I HA 0.185 4.356 4.170 0.001 0.000 0.326 288 I C -1.030 175.155 176.117 0.114 0.000 1.449 288 I CA -0.526 60.835 61.300 0.102 0.000 0.809 288 I CB 0.371 38.438 38.000 0.111 0.000 2.112 288 I HN -0.067 nan 8.210 nan 0.000 0.584 289 L N 3.834 125.138 121.223 0.135 0.000 2.578 289 L HA 0.108 4.449 4.340 0.001 0.000 0.279 289 L C -0.069 176.829 176.870 0.046 0.000 1.227 289 L CA 0.439 55.341 54.840 0.102 0.000 0.900 289 L CB 0.024 42.147 42.059 0.107 0.000 1.144 289 L HN 0.212 nan 8.230 nan 0.000 0.496 290 I N 3.190 123.777 120.570 0.027 0.000 2.328 290 I HA 0.164 4.335 4.170 0.001 0.000 0.287 290 I C 0.058 176.145 176.117 -0.049 0.000 1.012 290 I CA -0.382 60.913 61.300 -0.010 0.000 1.195 290 I CB 1.045 39.041 38.000 -0.006 0.000 1.350 290 I HN 0.546 nan 8.210 nan 0.000 0.464 291 N N 7.519 126.179 118.700 -0.066 0.000 2.408 291 N HA 0.404 5.145 4.740 0.001 0.000 0.257 291 N C -1.002 174.434 175.510 -0.124 0.000 1.064 291 N CA -0.072 52.924 53.050 -0.089 0.000 0.952 291 N CB 0.732 39.176 38.487 -0.071 0.000 1.093 291 N HN 0.491 nan 8.380 nan 0.000 0.490 292 I N 2.975 123.444 120.570 -0.168 0.000 2.410 292 I HA 0.377 4.547 4.170 0.001 0.000 0.286 292 I C 0.961 176.974 176.117 -0.172 0.000 1.009 292 I CA -0.651 60.508 61.300 -0.236 0.000 1.111 292 I CB 1.763 39.502 38.000 -0.434 0.000 1.262 292 I HN 0.695 nan 8.210 nan 0.000 0.443 293 G N 4.968 113.695 108.800 -0.122 0.000 2.601 293 G HA2 0.127 4.087 3.960 0.001 0.000 0.214 293 G HA3 0.127 4.087 3.960 0.001 0.000 0.214 293 G C 1.229 176.100 174.900 -0.048 0.000 2.067 293 G CA -0.108 44.942 45.100 -0.082 0.000 0.774 293 G HN 0.501 nan 8.290 nan 0.000 0.729 294 R N 0.656 121.138 120.500 -0.030 0.000 2.140 294 R HA -0.200 4.140 4.340 0.001 0.000 0.250 294 R C 2.730 179.062 176.300 0.053 0.000 1.150 294 R CA 1.506 57.615 56.100 0.015 0.000 0.966 294 R CB -0.668 29.645 30.300 0.022 0.000 0.869 294 R HN 0.345 nan 8.270 nan 0.000 0.445 295 A N 0.396 123.238 122.820 0.036 0.000 2.186 295 A HA -0.125 4.196 4.320 0.001 0.000 0.219 295 A C 1.923 179.642 177.584 0.225 0.000 1.159 295 A CA 1.250 53.362 52.037 0.125 0.000 0.680 295 A CB -0.271 18.764 19.000 0.058 0.000 0.787 295 A HN 0.295 nan 8.150 nan 0.000 0.467 296 I N -1.941 118.709 120.570 0.134 0.000 4.124 296 I HA -0.048 4.122 4.170 0.001 0.000 0.311 296 I C 2.172 178.366 176.117 0.129 0.000 1.259 296 I CA 1.236 62.634 61.300 0.164 0.000 1.315 296 I CB 0.254 38.318 38.000 0.107 0.000 1.223 296 I HN 0.404 nan 8.210 nan 0.000 0.441 297 T N -2.651 111.965 114.554 0.104 0.000 3.044 297 T HA 0.140 4.491 4.350 0.001 0.000 0.250 297 T C 1.550 176.383 174.700 0.221 0.000 1.081 297 T CA 0.206 62.394 62.100 0.148 0.000 1.040 297 T CB 0.146 69.079 68.868 0.109 0.000 0.962 297 T HN -0.061 nan 8.240 nan 0.000 0.506 298 K N 1.461 121.955 120.400 0.157 0.000 2.367 298 K HA 0.244 4.565 4.320 0.001 0.000 0.194 298 K C 0.560 177.243 176.600 0.138 0.000 1.027 298 K CA -0.123 56.247 56.287 0.138 0.000 1.075 298 K CB -0.035 32.523 32.500 0.096 0.000 0.845 298 K HN 0.367 nan 8.250 nan 0.000 0.529 299 N N 2.081 120.877 118.700 0.160 0.000 2.514 299 N HA 0.055 4.795 4.740 0.001 0.000 0.277 299 N C -2.047 173.545 175.510 0.135 0.000 1.126 299 N CA -1.447 51.700 53.050 0.162 0.000 0.978 299 N CB 1.715 40.320 38.487 0.198 0.000 1.106 299 N HN -0.206 nan 8.380 nan 0.000 0.461 300 P HA -0.104 nan 4.420 nan 0.000 0.216 300 P C -0.560 176.533 177.300 -0.345 0.000 1.150 300 P CA 1.572 64.535 63.100 -0.229 0.000 0.843 300 P CB 0.018 31.442 31.700 -0.460 0.000 0.787 301 Y N -1.783 118.601 120.300 0.141 0.000 2.836 301 Y HA 0.280 4.831 4.550 0.001 0.000 0.359 301 Y C -1.378 174.595 175.900 0.122 0.000 1.060 301 Y CA -2.937 55.243 58.100 0.134 0.000 1.161 301 Y CB -0.257 38.261 38.460 0.096 0.000 1.225 301 Y HN 0.085 nan 8.280 nan 0.000 0.621 302 P HA -0.329 nan 4.420 nan 0.000 0.217 302 P C 1.416 178.806 177.300 0.150 0.000 1.151 302 P CA 1.700 64.890 63.100 0.150 0.000 0.849 302 P CB 0.560 32.293 31.700 0.056 0.000 0.787 303 Q N 0.611 120.500 119.800 0.149 0.000 2.084 303 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 303 Q C 2.475 178.631 176.000 0.260 0.000 0.978 303 Q CA 2.844 58.766 55.803 0.198 0.000 0.844 303 Q CB -0.478 28.357 28.738 0.161 0.000 0.898 303 Q HN 0.167 nan 8.270 nan 0.000 0.426 304 K N 0.241 120.754 120.400 0.189 0.000 2.031 304 K HA 0.061 4.382 4.320 0.001 0.000 0.205 304 K C 2.089 178.716 176.600 0.044 0.000 1.049 304 K CA 1.285 57.630 56.287 0.097 0.000 0.939 304 K CB -1.386 31.150 32.500 0.061 0.000 0.717 304 K HN 0.483 nan 8.250 nan 0.000 0.438 305 A N 1.238 124.117 122.820 0.098 0.000 1.948 305 A HA 0.117 4.437 4.320 0.001 0.000 0.220 305 A C 2.765 180.429 177.584 0.133 0.000 1.177 305 A CA 2.461 54.538 52.037 0.067 0.000 0.636 305 A CB -0.902 18.211 19.000 0.190 0.000 0.815 305 A HN 0.925 nan 8.150 nan 0.000 0.449 306 A N -1.122 121.812 122.820 0.190 0.000 1.855 306 A HA -0.210 4.110 4.320 0.001 0.000 0.215 306 A C 2.220 179.815 177.584 0.019 0.000 1.191 306 A CA 1.738 53.916 52.037 0.235 0.000 0.613 306 A CB -0.639 18.581 19.000 0.367 0.000 0.829 306 A HN 0.627 nan 8.150 nan 0.000 0.442 307 Q N -1.012 118.628 119.800 -0.268 0.000 2.170 307 Q HA -0.194 4.146 4.340 0.001 0.000 0.203 307 Q C 2.087 177.953 176.000 -0.224 0.000 0.976 307 Q CA 1.629 57.039 55.803 -0.655 0.000 0.858 307 Q CB -0.185 28.198 28.738 -0.592 0.000 0.907 307 Q HN 0.755 nan 8.270 nan 0.000 0.433 308 M N -0.466 119.027 119.600 -0.178 0.000 2.084 308 M HA -0.253 4.228 4.480 0.001 0.000 0.259 308 M C 1.542 177.718 176.300 -0.207 0.000 1.072 308 M CA 1.790 56.951 55.300 -0.232 0.000 1.107 308 M CB -0.287 32.097 32.600 -0.360 0.000 1.299 308 M HN 0.229 nan 8.290 nan 0.000 0.413 309 Y N -0.607 119.678 120.300 -0.025 0.000 2.256 309 Y HA -0.273 4.277 4.550 0.001 0.000 0.288 309 Y C 2.288 178.184 175.900 -0.007 0.000 1.155 309 Y CA 1.815 59.908 58.100 -0.013 0.000 1.203 309 Y CB -1.273 37.193 38.460 0.009 0.000 0.980 309 Y HN 0.454 nan 8.280 nan 0.000 0.530 310 Y N 1.229 121.518 120.300 -0.020 0.000 2.145 310 Y HA -0.249 4.302 4.550 0.001 0.000 0.286 310 Y C 1.922 177.767 175.900 -0.093 0.000 1.145 310 Y CA 1.893 59.944 58.100 -0.083 0.000 1.148 310 Y CB -0.510 37.790 38.460 -0.266 0.000 0.981 310 Y HN 0.114 nan 8.280 nan 0.000 0.507 311 D N -0.301 119.918 120.400 -0.301 0.000 2.123 311 D HA -0.164 4.477 4.640 0.001 0.000 0.200 311 D C 2.059 178.217 176.300 -0.238 0.000 0.976 311 D CA 1.274 55.057 54.000 -0.362 0.000 0.831 311 D CB -0.353 40.316 40.800 -0.218 0.000 0.974 311 D HN 0.548 nan 8.370 nan 0.000 0.469 312 Q N 0.153 119.867 119.800 -0.142 0.000 2.181 312 Q HA -0.119 4.222 4.340 0.001 0.000 0.205 312 Q C 2.245 178.194 176.000 -0.086 0.000 0.980 312 Q CA 0.842 56.593 55.803 -0.087 0.000 0.862 312 Q CB 0.152 28.874 28.738 -0.027 0.000 0.905 312 Q HN 0.405 nan 8.270 nan 0.000 0.429 313 I N 0.114 120.622 120.570 -0.103 0.000 2.522 313 I HA -0.172 3.999 4.170 0.001 0.000 0.240 313 I C 2.545 178.538 176.117 -0.207 0.000 1.078 313 I CA 0.793 62.028 61.300 -0.109 0.000 1.422 313 I CB -1.029 36.941 38.000 -0.049 0.000 1.188 313 I HN 0.214 nan 8.210 nan 0.000 0.442 314 N N 1.415 119.916 118.700 -0.331 0.000 2.242 314 N HA -0.135 4.606 4.740 0.001 0.000 0.191 314 N C 1.254 176.577 175.510 -0.311 0.000 1.005 314 N CA 1.587 54.389 53.050 -0.413 0.000 0.877 314 N CB -0.641 37.403 38.487 -0.739 0.000 0.983 314 N HN 0.453 nan 8.380 nan 0.000 0.439 315 A N -0.017 122.648 122.820 -0.258 0.000 3.000 315 A HA 0.657 4.978 4.320 0.001 0.000 0.315 315 A C -0.370 177.125 177.584 -0.149 0.000 1.434 315 A CA -0.276 51.648 52.037 -0.188 0.000 1.108 315 A CB -0.210 18.691 19.000 -0.165 0.000 1.171 315 A HN 0.475 nan 8.150 nan 0.000 0.524 316 I N 2.194 122.669 120.570 -0.158 0.000 2.468 316 I HA 0.333 4.504 4.170 0.001 0.000 0.285 316 I C 1.361 177.397 176.117 -0.135 0.000 1.039 316 I CA -0.773 60.446 61.300 -0.134 0.000 1.074 316 I CB 1.611 39.527 38.000 -0.140 0.000 1.228 316 I HN 0.539 nan 8.210 nan 0.000 0.436 317 L N 5.476 126.641 121.223 -0.098 0.000 2.702 317 L HA -0.281 4.060 4.340 0.001 0.000 0.244 317 L C 1.661 178.476 176.870 -0.092 0.000 1.598 317 L CA 3.084 57.877 54.840 -0.078 0.000 0.886 317 L CB -2.202 39.826 42.059 -0.052 0.000 1.234 317 L HN 1.090 nan 8.230 nan 0.000 0.406 318 K N 0.000 120.354 120.400 -0.077 0.000 2.780 318 K HA 0.000 4.321 4.320 0.001 0.000 0.191 318 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 318 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543