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 1qhd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLIKLS GIKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANTQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVITS ADGATTWYFN DATA SEQUENCE PVILRPNNVE IEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASE TMLANVTSVR DATA SEQUENCE QEYAIPVGPV FPPGMNWTDL ITNYSPSRED NLQRVFTVAS IRSMLVK 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 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.196 55.300 -0.173 0.000 0.988 1 M CB 0.000 32.220 32.600 -0.634 0.000 1.302 2 D N 0.529 120.965 120.400 0.059 0.000 2.144 2 D HA -0.058 4.599 4.640 0.029 0.000 0.200 2 D C 1.588 177.986 176.300 0.164 0.000 0.978 2 D CA 1.842 55.916 54.000 0.123 0.000 0.833 2 D CB -0.832 40.060 40.800 0.153 0.000 0.961 2 D HN 0.354 nan 8.370 nan 0.000 0.470 3 V N 0.412 120.398 119.914 0.121 0.000 2.379 3 V HA -0.140 3.997 4.120 0.029 0.000 0.245 3 V C 2.510 178.635 176.094 0.052 0.000 1.044 3 V CA 1.095 63.461 62.300 0.109 0.000 1.036 3 V CB -0.506 31.383 31.823 0.109 0.000 0.664 3 V HN 0.157 nan 8.190 nan 0.000 0.453 4 L N -0.259 120.963 121.223 -0.002 0.000 2.046 4 L HA -0.195 4.163 4.340 0.029 0.000 0.208 4 L C 2.317 179.155 176.870 -0.053 0.000 1.077 4 L CA 2.227 57.021 54.840 -0.078 0.000 0.747 4 L CB -0.980 41.001 42.059 -0.130 0.000 0.896 4 L HN 0.498 nan 8.230 nan 0.000 0.432 5 Y N -0.229 120.020 120.300 -0.086 0.000 2.128 5 Y HA -0.247 4.316 4.550 0.023 0.000 0.284 5 Y C 2.534 178.432 175.900 -0.004 0.000 1.154 5 Y CA 2.018 60.081 58.100 -0.061 0.000 1.149 5 Y CB -0.536 37.887 38.460 -0.061 0.000 0.976 5 Y HN 0.248 nan 8.280 nan 0.000 0.505 6 S N 0.747 116.507 115.700 0.100 0.000 2.399 6 S HA -0.173 4.314 4.470 0.029 0.000 0.231 6 S C 2.025 176.634 174.600 0.015 0.000 1.022 6 S CA 1.478 59.752 58.200 0.125 0.000 0.983 6 S CB -0.537 62.816 63.200 0.254 0.000 0.803 6 S HN 0.470 nan 8.310 nan 0.000 0.480 7 L N 0.734 121.933 121.223 -0.040 0.000 1.994 7 L HA -0.121 4.237 4.340 0.029 0.000 0.208 7 L C 2.779 179.588 176.870 -0.101 0.000 1.071 7 L CA 1.362 56.165 54.840 -0.062 0.000 0.745 7 L CB -0.681 41.356 42.059 -0.037 0.000 0.892 7 L HN 0.327 nan 8.230 nan 0.000 0.431 8 S N -0.157 115.440 115.700 -0.171 0.000 2.359 8 S HA -0.250 4.237 4.470 0.029 0.000 0.224 8 S C 2.041 176.520 174.600 -0.201 0.000 1.035 8 S CA 1.867 59.950 58.200 -0.196 0.000 1.018 8 S CB -0.081 62.964 63.200 -0.259 0.000 0.876 8 S HN 0.202 nan 8.310 nan 0.000 0.448 9 K N 0.802 121.004 120.400 -0.329 0.000 2.057 9 K HA -0.022 4.316 4.320 0.029 0.000 0.207 9 K C 2.033 178.681 176.600 0.081 0.000 1.049 9 K CA 2.198 58.359 56.287 -0.210 0.000 0.931 9 K CB -1.168 31.112 32.500 -0.367 0.000 0.714 9 K HN 0.381 nan 8.250 nan 0.000 0.440 10 T N 1.280 115.903 114.554 0.116 0.000 2.746 10 T HA -0.085 4.283 4.350 0.029 0.000 0.267 10 T C 1.710 176.453 174.700 0.072 0.000 1.039 10 T CA 1.600 63.745 62.100 0.076 0.000 1.142 10 T CB -0.196 68.588 68.868 -0.141 0.000 0.866 10 T HN 0.129 nan 8.240 nan 0.000 0.444 11 L N 0.613 121.848 121.223 0.021 0.000 2.056 11 L HA -0.032 4.325 4.340 0.029 0.000 0.207 11 L C 2.699 179.607 176.870 0.063 0.000 1.078 11 L CA 1.259 56.142 54.840 0.071 0.000 0.749 11 L CB -0.483 41.598 42.059 0.037 0.000 0.901 11 L HN 0.192 nan 8.230 nan 0.000 0.433 12 K N 0.295 120.709 120.400 0.023 0.000 2.026 12 K HA -0.208 4.129 4.320 0.029 0.000 0.208 12 K C 1.643 178.266 176.600 0.038 0.000 1.048 12 K CA 1.895 58.191 56.287 0.015 0.000 0.929 12 K CB -0.003 32.487 32.500 -0.016 0.000 0.713 12 K HN 0.187 nan 8.250 nan 0.000 0.439 13 D N 0.407 120.849 120.400 0.070 0.000 2.144 13 D HA -0.116 4.541 4.640 0.029 0.000 0.199 13 D C 1.757 178.089 176.300 0.053 0.000 0.984 13 D CA 1.300 55.349 54.000 0.081 0.000 0.834 13 D CB -0.203 40.691 40.800 0.157 0.000 0.955 13 D HN 0.372 nan 8.370 nan 0.000 0.465 14 A N 0.689 123.551 122.820 0.069 0.000 1.877 14 A HA -0.188 4.149 4.320 0.029 0.000 0.216 14 A C 2.200 179.774 177.584 -0.018 0.000 1.186 14 A CA 1.706 53.749 52.037 0.009 0.000 0.620 14 A CB -0.546 18.486 19.000 0.054 0.000 0.822 14 A HN 0.122 nan 8.150 nan 0.000 0.443 15 R N -0.512 119.997 120.500 0.014 0.000 2.105 15 R HA -0.163 4.195 4.340 0.029 0.000 0.239 15 R C 1.207 177.508 176.300 0.002 0.000 1.135 15 R CA 1.901 58.006 56.100 0.008 0.000 0.967 15 R CB -0.201 30.111 30.300 0.021 0.000 0.861 15 R HN 0.485 nan 8.270 nan 0.000 0.442 16 D N -0.453 119.951 120.400 0.006 0.000 2.183 16 D HA -0.055 4.603 4.640 0.029 0.000 0.205 16 D C 1.400 177.697 176.300 -0.005 0.000 0.962 16 D CA 1.170 55.172 54.000 0.003 0.000 0.849 16 D CB 0.169 40.974 40.800 0.009 0.000 0.978 16 D HN 0.242 nan 8.370 nan 0.000 0.488 17 K N -0.076 120.318 120.400 -0.012 0.000 2.276 17 K HA 0.235 4.572 4.320 0.029 0.000 0.198 17 K C 0.685 177.259 176.600 -0.044 0.000 1.052 17 K CA 0.105 56.375 56.287 -0.028 0.000 0.984 17 K CB 0.860 33.342 32.500 -0.031 0.000 0.836 17 K HN 0.055 nan 8.250 nan 0.000 0.490 18 I N 3.577 124.121 120.570 -0.043 0.000 2.268 18 I HA 0.011 4.198 4.170 0.029 0.000 0.298 18 I C -0.319 175.796 176.117 -0.003 0.000 1.185 18 I CA -0.423 60.858 61.300 -0.031 0.000 1.548 18 I CB -0.204 37.770 38.000 -0.043 0.000 1.492 18 I HN -0.153 nan 8.210 nan 0.000 0.711 19 V N 1.235 121.143 119.914 -0.010 0.000 2.864 19 V HA 0.465 4.602 4.120 0.029 0.000 0.314 19 V C 0.026 176.121 176.094 0.002 0.000 1.073 19 V CA -1.078 61.223 62.300 0.001 0.000 0.956 19 V CB 1.870 33.690 31.823 -0.005 0.000 1.023 19 V HN 0.531 nan 8.190 nan 0.000 0.435 20 E N 1.529 121.738 120.200 0.014 0.000 2.529 20 E HA 0.338 4.706 4.350 0.029 0.000 0.259 20 E C 1.295 177.894 176.600 -0.001 0.000 0.966 20 E CA 1.392 57.800 56.400 0.014 0.000 0.937 20 E CB 0.192 29.904 29.700 0.020 0.000 0.923 20 E HN 1.643 nan 8.360 nan 0.000 0.468 21 G N 3.279 112.074 108.800 -0.008 0.000 2.258 21 G HA2 -0.290 3.688 3.960 0.029 0.000 0.233 21 G HA3 -0.290 3.688 3.960 0.029 0.000 0.233 21 G C 0.586 175.473 174.900 -0.022 0.000 1.006 21 G CA 0.237 45.330 45.100 -0.012 0.000 0.620 21 G HN 0.690 nan 8.290 nan 0.000 0.511 22 T N 1.726 116.260 114.554 -0.032 0.000 2.946 22 T HA 0.420 4.788 4.350 0.029 0.000 0.311 22 T C 0.984 175.656 174.700 -0.047 0.000 1.063 22 T CA -0.183 61.891 62.100 -0.043 0.000 1.139 22 T CB 0.138 68.972 68.868 -0.056 0.000 0.994 22 T HN 0.384 nan 8.240 nan 0.000 0.547 23 L N 4.882 126.084 121.223 -0.035 0.000 2.490 23 L HA 0.064 4.422 4.340 0.029 0.000 0.274 23 L C 1.233 178.088 176.870 -0.026 0.000 1.201 23 L CA -0.218 54.613 54.840 -0.014 0.000 0.869 23 L CB 0.294 42.348 42.059 -0.009 0.000 1.123 23 L HN 0.850 nan 8.230 nan 0.000 0.484 24 Y N 1.923 122.164 120.300 -0.098 0.000 2.274 24 Y HA -0.298 4.282 4.550 0.049 0.000 0.290 24 Y C 2.593 178.449 175.900 -0.073 0.000 1.145 24 Y CA 1.842 59.872 58.100 -0.116 0.000 1.203 24 Y CB 0.105 38.492 38.460 -0.122 0.000 0.984 24 Y HN 0.808 nan 8.280 nan 0.000 0.533 25 S N -0.445 115.261 115.700 0.010 0.000 2.442 25 S HA -0.186 4.302 4.470 0.029 0.000 0.236 25 S C 1.624 176.161 174.600 -0.106 0.000 1.007 25 S CA 1.279 59.461 58.200 -0.029 0.000 0.965 25 S CB -0.490 62.722 63.200 0.021 0.000 0.773 25 S HN 0.502 nan 8.310 nan 0.000 0.504 26 N N 1.500 120.126 118.700 -0.123 0.000 2.396 26 N HA 0.013 4.771 4.740 0.029 0.000 0.180 26 N C 1.502 176.915 175.510 -0.161 0.000 1.028 26 N CA 1.381 54.364 53.050 -0.111 0.000 0.893 26 N CB 0.185 38.621 38.487 -0.085 0.000 0.967 26 N HN 0.683 nan 8.380 nan 0.000 0.440 27 V N -2.923 116.811 119.914 -0.301 0.000 3.432 27 V HA 0.215 4.353 4.120 0.029 0.000 0.298 27 V C 1.987 177.814 176.094 -0.444 0.000 1.464 27 V CA 0.520 62.619 62.300 -0.336 0.000 1.046 27 V CB 0.044 31.655 31.823 -0.353 0.000 0.887 27 V HN 0.108 nan 8.190 nan 0.000 0.441 28 S N 1.442 116.810 115.700 -0.555 0.000 2.365 28 S HA -0.318 4.170 4.470 0.029 0.000 0.225 28 S C 1.542 176.063 174.600 -0.131 0.000 1.039 28 S CA 2.234 60.196 58.200 -0.397 0.000 1.033 28 S CB -0.797 62.338 63.200 -0.109 0.000 0.887 28 S HN 0.594 nan 8.310 nan 0.000 0.447 29 D N 1.356 121.703 120.400 -0.087 0.000 2.144 29 D HA 0.007 4.664 4.640 0.029 0.000 0.200 29 D C 1.937 178.203 176.300 -0.057 0.000 0.978 29 D CA 0.973 54.952 54.000 -0.035 0.000 0.833 29 D CB -0.578 40.223 40.800 0.002 0.000 0.961 29 D HN 0.405 nan 8.370 nan 0.000 0.470 30 L N 0.906 122.085 121.223 -0.073 0.000 2.046 30 L HA -0.129 4.229 4.340 0.029 0.000 0.208 30 L C 1.930 178.771 176.870 -0.048 0.000 1.077 30 L CA 1.278 56.072 54.840 -0.076 0.000 0.747 30 L CB -0.430 41.599 42.059 -0.049 0.000 0.896 30 L HN -0.069 nan 8.230 nan 0.000 0.432 31 I N -0.392 120.146 120.570 -0.053 0.000 2.208 31 I HA -0.255 3.933 4.170 0.029 0.000 0.245 31 I C 2.515 178.673 176.117 0.068 0.000 1.097 31 I CA 1.089 62.405 61.300 0.028 0.000 1.363 31 I CB -1.470 36.563 38.000 0.054 0.000 1.051 31 I HN 0.413 nan 8.210 nan 0.000 0.413 32 Q N 0.315 120.129 119.800 0.023 0.000 2.050 32 Q HA -0.258 4.099 4.340 0.029 0.000 0.202 32 Q C 2.184 178.163 176.000 -0.035 0.000 0.980 32 Q CA 1.738 57.550 55.803 0.015 0.000 0.840 32 Q CB -0.588 28.154 28.738 0.006 0.000 0.898 32 Q HN 0.549 nan 8.270 nan 0.000 0.424 33 Q N 0.140 119.871 119.800 -0.115 0.000 2.084 33 Q HA -0.135 4.222 4.340 0.029 0.000 0.202 33 Q C 1.831 177.707 176.000 -0.206 0.000 0.978 33 Q CA 1.343 56.992 55.803 -0.256 0.000 0.844 33 Q CB -0.632 27.755 28.738 -0.585 0.000 0.898 33 Q HN 0.300 nan 8.270 nan 0.000 0.426 34 F N 0.668 120.473 119.950 -0.241 0.000 2.102 34 F HA -0.190 4.349 4.527 0.021 0.000 0.298 34 F C 1.714 177.409 175.800 -0.175 0.000 1.105 34 F CA 1.811 59.675 58.000 -0.227 0.000 1.239 34 F CB -0.265 38.623 39.000 -0.187 0.000 0.991 34 F HN 0.213 nan 8.300 nan 0.000 0.474 35 N N 0.154 118.921 118.700 0.110 0.000 2.244 35 N HA -0.195 4.562 4.740 0.029 0.000 0.183 35 N C 1.762 177.266 175.510 -0.010 0.000 1.016 35 N CA 1.185 54.279 53.050 0.074 0.000 0.866 35 N CB -0.569 37.980 38.487 0.104 0.000 0.980 35 N HN 0.389 nan 8.380 nan 0.000 0.430 36 Q N 0.839 120.610 119.800 -0.048 0.000 2.124 36 Q HA -0.023 4.335 4.340 0.029 0.000 0.202 36 Q C 2.036 177.987 176.000 -0.081 0.000 0.977 36 Q CA 1.269 57.041 55.803 -0.052 0.000 0.850 36 Q CB -0.258 28.443 28.738 -0.062 0.000 0.901 36 Q HN 0.421 nan 8.270 nan 0.000 0.429 37 M N -0.731 118.760 119.600 -0.182 0.000 2.086 37 M HA -0.135 4.363 4.480 0.029 0.000 0.261 37 M C 1.778 177.988 176.300 -0.151 0.000 1.067 37 M CA 1.616 56.781 55.300 -0.225 0.000 1.116 37 M CB -0.115 32.200 32.600 -0.475 0.000 1.348 37 M HN 0.366 nan 8.290 nan 0.000 0.407 38 I N 0.363 120.823 120.570 -0.182 0.000 2.179 38 I HA -0.329 3.859 4.170 0.029 0.000 0.242 38 I C 2.299 178.492 176.117 0.127 0.000 1.088 38 I CA 1.437 62.764 61.300 0.045 0.000 1.357 38 I CB -0.420 37.632 38.000 0.086 0.000 1.051 38 I HN 0.353 nan 8.210 nan 0.000 0.409 39 I N 0.292 120.902 120.570 0.066 0.000 2.179 39 I HA -0.299 3.889 4.170 0.029 0.000 0.242 39 I C 2.518 178.665 176.117 0.051 0.000 1.088 39 I CA 1.657 62.996 61.300 0.065 0.000 1.357 39 I CB -0.403 37.620 38.000 0.037 0.000 1.051 39 I HN 0.221 nan 8.210 nan 0.000 0.409 40 T N 0.387 114.959 114.554 0.030 0.000 2.821 40 T HA -0.123 4.245 4.350 0.029 0.000 0.267 40 T C 1.875 176.617 174.700 0.071 0.000 1.046 40 T CA 1.166 63.276 62.100 0.015 0.000 1.139 40 T CB -0.040 68.846 68.868 0.030 0.000 0.871 40 T HN 0.158 nan 8.240 nan 0.000 0.454 41 M N 0.907 120.573 119.600 0.110 0.000 2.236 41 M HA 0.140 4.637 4.480 0.029 0.000 0.266 41 M C 0.641 177.054 176.300 0.188 0.000 1.070 41 M CA 0.436 55.788 55.300 0.087 0.000 1.137 41 M CB -1.324 31.105 32.600 -0.286 0.000 1.378 41 M HN 0.073 nan 8.290 nan 0.000 0.426 42 N N 1.343 120.186 118.700 0.238 0.000 2.219 42 N HA 0.087 4.845 4.740 0.029 0.000 0.263 42 N C 1.273 176.895 175.510 0.186 0.000 1.269 42 N CA 1.553 54.761 53.050 0.263 0.000 0.831 42 N CB 0.260 38.870 38.487 0.205 0.000 1.059 42 N HN 0.574 nan 8.380 nan 0.000 0.475 43 G N 1.725 110.639 108.800 0.189 0.000 2.234 43 G HA2 -0.259 3.719 3.960 0.029 0.000 0.235 43 G HA3 -0.259 3.719 3.960 0.029 0.000 0.235 43 G C 0.160 175.144 174.900 0.140 0.000 0.997 43 G CA -0.250 44.923 45.100 0.121 0.000 0.623 43 G HN 0.618 nan 8.290 nan 0.000 0.514 44 N N 1.157 119.997 118.700 0.233 0.000 2.508 44 N HA 0.491 5.248 4.740 0.029 0.000 0.285 44 N C -0.477 175.201 175.510 0.279 0.000 1.144 44 N CA 0.048 53.221 53.050 0.205 0.000 0.978 44 N CB 1.027 39.683 38.487 0.282 0.000 1.180 44 N HN 0.517 nan 8.380 nan 0.000 0.484 45 E N 0.698 120.931 120.200 0.055 0.000 2.248 45 E HA 0.480 4.848 4.350 0.029 0.000 0.267 45 E C -1.194 175.380 176.600 -0.042 0.000 0.877 45 E CA -0.459 56.023 56.400 0.137 0.000 0.759 45 E CB 1.665 31.406 29.700 0.067 0.000 1.182 45 E HN 0.333 nan 8.360 nan 0.000 0.418 46 F N 0.830 120.963 119.950 0.305 0.000 2.603 46 F HA 0.389 4.934 4.527 0.030 0.000 0.317 46 F C -0.283 175.751 175.800 0.391 0.000 1.066 46 F CA -0.762 57.448 58.000 0.349 0.000 0.941 46 F CB 2.256 41.554 39.000 0.497 0.000 1.291 46 F HN 0.279 nan 8.300 nan 0.000 0.472 47 Q N 1.143 121.258 119.800 0.525 0.000 2.305 47 Q HA 0.621 4.979 4.340 0.029 0.000 0.271 47 Q C -1.457 174.761 176.000 0.363 0.000 1.046 47 Q CA -0.646 55.387 55.803 0.383 0.000 0.798 47 Q CB 2.330 31.185 28.738 0.194 0.000 1.286 47 Q HN 0.832 nan 8.270 nan 0.000 0.435 48 T N 0.048 114.827 114.554 0.374 0.000 2.930 48 T HA 0.939 5.307 4.350 0.029 0.000 0.290 48 T C 0.482 175.262 174.700 0.135 0.000 1.052 48 T CA 0.012 62.256 62.100 0.239 0.000 1.017 48 T CB 1.563 70.585 68.868 0.256 0.000 1.137 48 T HN 1.183 nan 8.240 nan 0.000 0.511 49 G N -0.311 108.519 108.800 0.049 0.000 2.681 49 G HA2 0.319 4.296 3.960 0.029 0.000 0.220 49 G HA3 0.319 4.296 3.960 0.029 0.000 0.220 49 G C 0.642 175.544 174.900 0.004 0.000 1.353 49 G CA 0.578 45.673 45.100 -0.009 0.000 0.872 49 G HN 2.515 nan 8.290 nan 0.000 0.557 50 G N -1.522 107.271 108.800 -0.011 0.000 2.213 50 G HA2 -0.021 3.956 3.960 0.029 0.000 0.226 50 G HA3 -0.021 3.956 3.960 0.029 0.000 0.226 50 G C 0.618 175.525 174.900 0.012 0.000 0.992 50 G CA 0.818 45.923 45.100 0.007 0.000 0.632 50 G HN 2.038 nan 8.290 nan 0.000 0.511 51 I N 1.447 122.020 120.570 0.005 0.000 2.385 51 I HA 0.546 4.734 4.170 0.029 0.000 0.294 51 I C 1.418 177.555 176.117 0.033 0.000 0.988 51 I CA 0.934 62.246 61.300 0.021 0.000 1.265 51 I CB 0.914 38.928 38.000 0.024 0.000 1.388 51 I HN 1.331 nan 8.210 nan 0.000 0.480 52 G N 6.479 115.310 108.800 0.051 0.000 2.614 52 G HA2 -0.374 3.603 3.960 0.029 0.000 0.303 52 G HA3 -0.374 3.603 3.960 0.029 0.000 0.303 52 G C 0.421 175.371 174.900 0.084 0.000 1.270 52 G CA 0.606 45.751 45.100 0.076 0.000 0.988 52 G HN 0.725 nan 8.290 nan 0.000 0.551 53 N N 0.313 119.099 118.700 0.142 0.000 2.268 53 N HA 0.205 4.962 4.740 0.029 0.000 0.204 53 N C 0.505 176.124 175.510 0.183 0.000 1.124 53 N CA -0.069 53.081 53.050 0.168 0.000 0.838 53 N CB 0.138 38.740 38.487 0.192 0.000 0.994 53 N HN 0.467 nan 8.380 nan 0.000 0.489 54 L N 2.646 123.867 121.223 -0.002 0.000 2.456 54 L HA 0.274 4.631 4.340 0.029 0.000 0.277 54 L C -2.280 174.502 176.870 -0.148 0.000 1.124 54 L CA -1.543 53.072 54.840 -0.375 0.000 0.880 54 L CB 0.106 41.905 42.059 -0.433 0.000 1.192 54 L HN -0.088 nan 8.230 nan 0.000 0.463 55 P HA 0.043 nan 4.420 nan 0.000 0.267 55 P C -0.431 176.856 177.300 -0.022 0.000 1.200 55 P CA 0.178 63.263 63.100 -0.025 0.000 0.772 55 P CB 0.381 32.082 31.700 0.003 0.000 0.855 56 I N 3.539 124.105 120.570 -0.008 0.000 2.471 56 I HA 0.161 4.348 4.170 0.029 0.000 0.286 56 I C 1.075 177.178 176.117 -0.023 0.000 1.079 56 I CA 0.313 61.615 61.300 0.003 0.000 1.398 56 I CB 0.173 38.174 38.000 0.002 0.000 1.403 56 I HN 0.178 nan 8.210 nan 0.000 0.530 57 R N 4.842 125.341 120.500 -0.002 0.000 2.686 57 R HA 0.446 4.804 4.340 0.029 0.000 0.283 57 R C -1.149 174.985 176.300 -0.277 0.000 0.978 57 R CA -1.000 54.999 56.100 -0.169 0.000 0.897 57 R CB 2.037 32.272 30.300 -0.107 0.000 1.192 57 R HN 0.539 nan 8.270 nan 0.000 0.457 58 N N 0.926 119.310 118.700 -0.528 0.000 2.405 58 N HA 0.426 5.183 4.740 0.029 0.000 0.299 58 N C -1.581 173.485 175.510 -0.740 0.000 1.075 58 N CA -0.418 52.402 53.050 -0.384 0.000 0.884 58 N CB 1.281 39.663 38.487 -0.176 0.000 1.194 58 N HN 0.278 nan 8.380 nan 0.000 0.491 59 W N 0.984 122.358 121.300 0.123 0.000 2.739 59 W HA 0.460 5.139 4.660 0.031 0.000 0.331 59 W C -0.324 176.186 176.519 -0.015 0.000 1.049 59 W CA -0.666 56.703 57.345 0.039 0.000 1.234 59 W CB 1.189 30.676 29.460 0.046 0.000 1.404 59 W HN 0.261 nan 8.180 nan 0.000 0.477 60 N N 2.511 121.195 118.700 -0.026 0.000 2.296 60 N HA 0.446 5.203 4.740 0.029 0.000 0.294 60 N C -1.975 173.298 175.510 -0.395 0.000 1.033 60 N CA -0.541 52.447 53.050 -0.104 0.000 0.839 60 N CB 1.264 39.683 38.487 -0.113 0.000 1.395 60 N HN 0.259 nan 8.380 nan 0.000 0.479 61 F N 2.123 122.120 119.950 0.077 0.000 2.402 61 F HA 0.283 4.828 4.527 0.030 0.000 0.355 61 F C -0.016 175.777 175.800 -0.011 0.000 1.123 61 F CA -0.734 57.324 58.000 0.096 0.000 1.021 61 F CB 1.271 40.395 39.000 0.207 0.000 1.160 61 F HN 0.338 nan 8.300 nan 0.000 0.451 62 D N 2.411 122.707 120.400 -0.172 0.000 3.118 62 D HA 0.177 4.835 4.640 0.029 0.000 0.286 62 D C -1.007 175.104 176.300 -0.316 0.000 1.255 62 D CA -0.194 53.709 54.000 -0.161 0.000 0.748 62 D CB -0.713 39.963 40.800 -0.206 0.000 1.332 62 D HN 0.067 nan 8.370 nan 0.000 0.575 63 F N 0.648 120.681 119.950 0.138 0.000 2.425 63 F HA 0.696 5.242 4.527 0.032 0.000 0.331 63 F C 1.576 177.448 175.800 0.120 0.000 1.085 63 F CA -0.585 57.499 58.000 0.141 0.000 1.028 63 F CB 1.818 40.982 39.000 0.274 0.000 1.177 63 F HN 0.128 nan 8.300 nan 0.000 0.487 64 G N 1.693 110.655 108.800 0.270 0.000 2.537 64 G HA2 0.482 4.460 3.960 0.029 0.000 0.273 64 G HA3 0.482 4.460 3.960 0.029 0.000 0.273 64 G C -0.437 174.579 174.900 0.194 0.000 1.189 64 G CA -0.733 44.470 45.100 0.172 0.000 0.881 64 G HN 0.547 nan 8.290 nan 0.000 0.535 65 L N -0.482 120.825 121.223 0.140 0.000 2.466 65 L HA 0.302 4.660 4.340 0.029 0.000 0.257 65 L C 0.416 177.345 176.870 0.098 0.000 1.189 65 L CA -0.547 54.376 54.840 0.137 0.000 0.813 65 L CB 0.591 42.717 42.059 0.110 0.000 1.118 65 L HN 0.220 nan 8.230 nan 0.000 0.471 66 L N 0.713 121.993 121.223 0.096 0.000 2.350 66 L HA 0.342 4.700 4.340 0.029 0.000 0.275 66 L C 0.880 177.822 176.870 0.121 0.000 1.099 66 L CA -0.422 54.428 54.840 0.018 0.000 0.808 66 L CB 0.907 42.956 42.059 -0.017 0.000 1.149 66 L HN 0.655 nan 8.230 nan 0.000 0.442 67 G N 0.490 109.373 108.800 0.138 0.000 2.664 67 G HA2 0.290 4.267 3.960 0.029 0.000 0.242 67 G HA3 0.290 4.267 3.960 0.029 0.000 0.242 67 G C 0.508 175.588 174.900 0.300 0.000 1.225 67 G CA 0.075 45.307 45.100 0.221 0.000 0.849 67 G HN 0.746 nan 8.290 nan 0.000 0.581 68 T N -3.191 111.424 114.554 0.101 0.000 3.393 68 T HA 0.267 4.634 4.350 0.029 0.000 0.298 68 T C 0.997 175.387 174.700 -0.517 0.000 1.004 68 T CA 0.372 62.426 62.100 -0.076 0.000 0.956 68 T CB 0.131 69.034 68.868 0.057 0.000 1.182 68 T HN 0.645 nan 8.240 nan 0.000 0.497 69 T N -0.792 113.544 114.554 -0.364 0.000 3.043 69 T HA 0.452 4.819 4.350 0.029 0.000 0.272 69 T C 0.425 174.939 174.700 -0.310 0.000 0.990 69 T CA -0.488 61.410 62.100 -0.336 0.000 0.897 69 T CB 0.076 68.858 68.868 -0.145 0.000 1.111 69 T HN 0.331 nan 8.240 nan 0.000 0.529 70 L N 1.533 122.557 121.223 -0.331 0.000 2.395 70 L HA 0.399 4.756 4.340 0.029 0.000 0.269 70 L C 1.400 178.165 176.870 -0.175 0.000 1.133 70 L CA -0.606 54.117 54.840 -0.196 0.000 0.812 70 L CB 1.235 43.182 42.059 -0.187 0.000 1.125 70 L HN 0.095 nan 8.230 nan 0.000 0.452 71 L N 2.479 123.651 121.223 -0.086 0.000 2.102 71 L HA 0.113 4.470 4.340 0.029 0.000 0.202 71 L C 0.201 177.076 176.870 0.008 0.000 1.076 71 L CA 1.488 56.308 54.840 -0.032 0.000 0.761 71 L CB 0.011 42.053 42.059 -0.028 0.000 0.921 71 L HN 0.628 nan 8.230 nan 0.000 0.444 72 N N -0.933 117.755 118.700 -0.020 0.000 2.249 72 N HA 0.469 5.227 4.740 0.029 0.000 0.296 72 N C -1.509 173.964 175.510 -0.062 0.000 1.051 72 N CA -0.492 52.543 53.050 -0.026 0.000 0.815 72 N CB 1.713 40.189 38.487 -0.019 0.000 1.487 72 N HN -0.045 nan 8.380 nan 0.000 0.475 73 L N 1.587 122.750 121.223 -0.099 0.000 2.416 73 L HA 0.234 4.591 4.340 0.029 0.000 0.272 73 L C 0.259 177.110 176.870 -0.031 0.000 1.161 73 L CA -0.302 54.447 54.840 -0.151 0.000 0.845 73 L CB 0.099 42.036 42.059 -0.203 0.000 1.119 73 L HN 0.656 nan 8.230 nan 0.000 0.464 74 D N 1.910 122.328 120.400 0.030 0.000 2.440 74 D HA 0.354 5.011 4.640 0.029 0.000 0.258 74 D C 0.699 177.056 176.300 0.095 0.000 1.092 74 D CA -0.442 53.592 54.000 0.058 0.000 1.016 74 D CB 1.355 42.188 40.800 0.056 0.000 1.141 74 D HN 0.439 nan 8.370 nan 0.000 0.552 75 A N 0.481 123.340 122.820 0.066 0.000 1.940 75 A HA -0.273 4.064 4.320 0.029 0.000 0.219 75 A C 1.933 179.559 177.584 0.070 0.000 1.176 75 A CA 2.169 54.242 52.037 0.061 0.000 0.631 75 A CB -1.265 17.759 19.000 0.039 0.000 0.814 75 A HN 0.741 nan 8.150 nan 0.000 0.446 76 N N -2.031 116.713 118.700 0.073 0.000 2.244 76 N HA -0.188 4.569 4.740 0.029 0.000 0.183 76 N C 1.571 177.118 175.510 0.063 0.000 1.016 76 N CA 1.563 54.647 53.050 0.056 0.000 0.866 76 N CB -0.368 38.147 38.487 0.047 0.000 0.980 76 N HN 0.532 nan 8.380 nan 0.000 0.430 77 Y N 0.348 120.649 120.300 0.002 0.000 2.163 77 Y HA -0.122 4.446 4.550 0.030 0.000 0.288 77 Y C 2.075 177.964 175.900 -0.019 0.000 1.136 77 Y CA 1.386 59.485 58.100 -0.002 0.000 1.147 77 Y CB -0.512 37.952 38.460 0.007 0.000 0.987 77 Y HN -0.070 nan 8.280 nan 0.000 0.509 78 V N 0.538 120.591 119.914 0.232 0.000 2.343 78 V HA -0.268 3.869 4.120 0.029 0.000 0.247 78 V C 2.292 178.395 176.094 0.016 0.000 1.051 78 V CA 2.207 64.582 62.300 0.124 0.000 1.036 78 V CB -0.562 31.319 31.823 0.096 0.000 0.654 78 V HN 0.368 nan 8.190 nan 0.000 0.451 79 E N 0.540 120.749 120.200 0.014 0.000 2.106 79 E HA -0.156 4.211 4.350 0.029 0.000 0.192 79 E C 2.472 179.056 176.600 -0.025 0.000 0.984 79 E CA 1.850 58.250 56.400 0.001 0.000 0.806 79 E CB -0.802 28.906 29.700 0.014 0.000 0.750 79 E HN 0.824 nan 8.360 nan 0.000 0.458 80 T N -0.939 113.574 114.554 -0.069 0.000 2.904 80 T HA 0.062 4.429 4.350 0.029 0.000 0.267 80 T C 2.091 176.724 174.700 -0.111 0.000 1.059 80 T CA 1.251 63.303 62.100 -0.082 0.000 1.137 80 T CB -0.169 68.632 68.868 -0.111 0.000 0.879 80 T HN 0.111 nan 8.240 nan 0.000 0.467 81 A N 2.227 124.923 122.820 -0.207 0.000 1.902 81 A HA -0.045 4.292 4.320 0.029 0.000 0.217 81 A C 2.588 180.094 177.584 -0.129 0.000 1.181 81 A CA 1.427 53.315 52.037 -0.249 0.000 0.623 81 A CB -0.689 18.129 19.000 -0.304 0.000 0.818 81 A HN 0.552 nan 8.150 nan 0.000 0.443 82 R N -0.295 120.170 120.500 -0.058 0.000 2.152 82 R HA -0.118 4.239 4.340 0.029 0.000 0.232 82 R C 1.885 178.224 176.300 0.066 0.000 1.117 82 R CA 1.500 57.604 56.100 0.007 0.000 0.981 82 R CB -0.458 29.853 30.300 0.018 0.000 0.870 82 R HN 0.717 nan 8.270 nan 0.000 0.451 83 N N -0.623 118.120 118.700 0.071 0.000 2.120 83 N HA -0.129 4.628 4.740 0.029 0.000 0.188 83 N C 1.432 177.063 175.510 0.202 0.000 1.024 83 N CA 1.676 54.808 53.050 0.136 0.000 0.852 83 N CB -0.044 38.520 38.487 0.129 0.000 1.003 83 N HN 0.105 nan 8.380 nan 0.000 0.424 84 T N 1.095 115.742 114.554 0.156 0.000 2.737 84 T HA 0.001 4.368 4.350 0.029 0.000 0.265 84 T C 1.977 176.814 174.700 0.229 0.000 1.038 84 T CA 0.687 62.846 62.100 0.098 0.000 1.144 84 T CB -0.206 68.695 68.868 0.056 0.000 0.866 84 T HN 0.153 nan 8.240 nan 0.000 0.434 85 I N 1.555 122.248 120.570 0.205 0.000 2.163 85 I HA -0.218 3.969 4.170 0.029 0.000 0.243 85 I C 2.290 178.551 176.117 0.241 0.000 1.085 85 I CA 1.328 62.768 61.300 0.233 0.000 1.347 85 I CB -0.423 37.650 38.000 0.122 0.000 1.044 85 I HN 0.136 nan 8.210 nan 0.000 0.408 86 D N -0.147 120.376 120.400 0.206 0.000 2.149 86 D HA -0.236 4.422 4.640 0.029 0.000 0.198 86 D C 1.909 178.361 176.300 0.255 0.000 0.990 86 D CA 1.345 55.462 54.000 0.195 0.000 0.839 86 D CB -0.367 40.532 40.800 0.164 0.000 0.948 86 D HN 0.401 nan 8.370 nan 0.000 0.460 87 Y N 0.030 120.458 120.300 0.213 0.000 2.163 87 Y HA -0.177 4.389 4.550 0.027 0.000 0.288 87 Y C 2.034 178.061 175.900 0.212 0.000 1.136 87 Y CA 1.332 59.575 58.100 0.239 0.000 1.147 87 Y CB -0.414 38.205 38.460 0.265 0.000 0.987 87 Y HN -0.166 nan 8.280 nan 0.000 0.509 88 F N -0.898 119.167 119.950 0.193 0.000 2.171 88 F HA -0.228 4.320 4.527 0.036 0.000 0.300 88 F C 2.361 178.174 175.800 0.021 0.000 1.090 88 F CA 1.496 59.582 58.000 0.143 0.000 1.293 88 F CB -0.853 38.189 39.000 0.071 0.000 1.013 88 F HN -0.109 nan 8.300 nan 0.000 0.486 89 V N -0.177 119.847 119.914 0.183 0.000 2.343 89 V HA -0.307 3.831 4.120 0.029 0.000 0.247 89 V C 2.206 178.258 176.094 -0.071 0.000 1.051 89 V CA 2.198 64.524 62.300 0.043 0.000 1.036 89 V CB -0.536 31.320 31.823 0.056 0.000 0.654 89 V HN 0.262 nan 8.190 nan 0.000 0.451 90 D N -0.458 119.901 120.400 -0.068 0.000 2.117 90 D HA -0.219 4.439 4.640 0.029 0.000 0.197 90 D C 1.953 177.945 176.300 -0.513 0.000 0.987 90 D CA 1.353 55.283 54.000 -0.117 0.000 0.829 90 D CB -0.195 40.646 40.800 0.068 0.000 0.961 90 D HN 0.393 nan 8.370 nan 0.000 0.460 91 F N 0.772 120.116 119.950 -1.010 0.000 2.075 91 F HA -0.173 4.370 4.527 0.027 0.000 0.297 91 F C 2.194 177.481 175.800 -0.854 0.000 1.113 91 F CA 1.221 58.287 58.000 -1.557 0.000 1.218 91 F CB -0.677 37.652 39.000 -1.119 0.000 0.984 91 F HN -0.131 nan 8.300 nan 0.000 0.472 92 V N 0.779 120.272 119.914 -0.702 0.000 2.287 92 V HA -0.329 3.809 4.120 0.029 0.000 0.248 92 V C 2.232 178.018 176.094 -0.514 0.000 1.053 92 V CA 2.327 64.251 62.300 -0.628 0.000 1.027 92 V CB -0.886 30.769 31.823 -0.279 0.000 0.646 92 V HN 0.403 nan 8.190 nan 0.000 0.447 93 D N 0.262 120.441 120.400 -0.368 0.000 2.104 93 D HA -0.200 4.458 4.640 0.029 0.000 0.194 93 D C 2.021 178.156 176.300 -0.275 0.000 0.994 93 D CA 1.657 55.508 54.000 -0.249 0.000 0.830 93 D CB -0.291 40.420 40.800 -0.147 0.000 0.959 93 D HN 0.398 nan 8.370 nan 0.000 0.452 94 N N -0.412 118.070 118.700 -0.364 0.000 2.188 94 N HA -0.107 4.651 4.740 0.029 0.000 0.184 94 N C 1.983 177.284 175.510 -0.348 0.000 1.018 94 N CA 0.793 53.675 53.050 -0.279 0.000 0.858 94 N CB 0.080 38.488 38.487 -0.132 0.000 0.989 94 N HN 0.149 nan 8.380 nan 0.000 0.426 95 V N 1.186 120.741 119.914 -0.599 0.000 2.295 95 V HA -0.254 3.884 4.120 0.029 0.000 0.246 95 V C 2.582 178.482 176.094 -0.323 0.000 1.049 95 V CA 1.237 63.221 62.300 -0.526 0.000 1.024 95 V CB -0.578 30.754 31.823 -0.819 0.000 0.648 95 V HN 0.373 nan 8.190 nan 0.000 0.447 96 C N -0.349 118.764 119.300 -0.312 0.000 2.413 96 C HA -0.218 4.260 4.460 0.029 0.000 0.276 96 C C 2.870 177.780 174.990 -0.133 0.000 1.236 96 C CA 1.416 60.314 59.018 -0.201 0.000 1.735 96 C CB -0.962 26.667 27.740 -0.185 0.000 2.031 96 C HN 0.525 nan 8.230 nan 0.000 0.474 97 M N 0.311 119.833 119.600 -0.130 0.000 2.117 97 M HA -0.155 4.343 4.480 0.029 0.000 0.262 97 M C 1.885 178.137 176.300 -0.079 0.000 1.065 97 M CA 1.760 57.012 55.300 -0.081 0.000 1.114 97 M CB -0.708 31.836 32.600 -0.092 0.000 1.361 97 M HN 0.346 nan 8.290 nan 0.000 0.408 98 D N 0.348 120.683 120.400 -0.107 0.000 2.144 98 D HA -0.183 4.474 4.640 0.029 0.000 0.199 98 D C 1.838 178.117 176.300 -0.036 0.000 0.984 98 D CA 1.289 55.245 54.000 -0.073 0.000 0.834 98 D CB 0.078 40.836 40.800 -0.070 0.000 0.955 98 D HN 0.230 nan 8.370 nan 0.000 0.465 99 E N -0.528 119.641 120.200 -0.051 0.000 2.107 99 E HA -0.028 4.340 4.350 0.029 0.000 0.191 99 E C 2.128 178.740 176.600 0.021 0.000 0.982 99 E CA 0.855 57.242 56.400 -0.020 0.000 0.809 99 E CB -0.160 29.508 29.700 -0.054 0.000 0.756 99 E HN 0.309 nan 8.360 nan 0.000 0.459 100 M N -0.155 119.453 119.600 0.014 0.000 2.296 100 M HA -0.087 4.411 4.480 0.029 0.000 0.265 100 M C 1.795 178.153 176.300 0.098 0.000 1.064 100 M CA 1.080 56.415 55.300 0.059 0.000 1.109 100 M CB 0.085 32.705 32.600 0.034 0.000 1.396 100 M HN 0.149 nan 8.290 nan 0.000 0.430 101 V N -2.290 117.670 119.914 0.077 0.000 3.649 101 V HA 0.184 4.322 4.120 0.029 0.000 0.275 101 V C 0.590 176.750 176.094 0.110 0.000 1.281 101 V CA -0.086 62.274 62.300 0.100 0.000 1.143 101 V CB -0.907 30.962 31.823 0.077 0.000 0.892 101 V HN 0.244 nan 8.190 nan 0.000 0.441 102 R N 1.607 122.170 120.500 0.105 0.000 2.828 102 R HA 0.796 5.153 4.340 0.029 0.000 0.264 102 R C -0.371 175.992 176.300 0.106 0.000 1.022 102 R CA -0.444 55.711 56.100 0.090 0.000 1.021 102 R CB 1.550 31.885 30.300 0.059 0.000 1.163 102 R HN 0.708 nan 8.270 nan 0.000 0.494 103 E N -0.378 119.850 120.200 0.047 0.000 2.430 103 E HA 0.457 4.824 4.350 0.029 0.000 0.279 103 E C -1.601 174.967 176.600 -0.053 0.000 1.003 103 E CA -0.941 55.439 56.400 -0.033 0.000 0.801 103 E CB 2.206 31.810 29.700 -0.160 0.000 1.313 103 E HN 0.370 nan 8.360 nan 0.000 0.459 104 S N 0.168 115.814 115.700 -0.090 0.000 2.603 104 S HA 0.095 4.582 4.470 0.029 0.000 0.274 104 S C 0.082 174.633 174.600 -0.082 0.000 1.168 104 S CA -0.442 57.722 58.200 -0.060 0.000 0.963 104 S CB 1.745 64.934 63.200 -0.018 0.000 1.078 104 S HN 0.541 nan 8.310 nan 0.000 0.477 105 Q N 2.948 122.704 119.800 -0.073 0.000 2.119 105 Q HA -0.090 4.267 4.340 0.029 0.000 0.201 105 Q C 2.165 178.137 176.000 -0.047 0.000 0.972 105 Q CA 1.344 57.105 55.803 -0.070 0.000 0.847 105 Q CB -0.083 28.623 28.738 -0.054 0.000 0.903 105 Q HN 0.757 nan 8.270 nan 0.000 0.433 106 R N 0.333 120.815 120.500 -0.031 0.000 2.064 106 R HA -0.032 4.326 4.340 0.029 0.000 0.228 106 R C 0.755 177.046 176.300 -0.015 0.000 1.144 106 R CA 1.082 57.170 56.100 -0.020 0.000 0.932 106 R CB -0.837 29.457 30.300 -0.010 0.000 0.833 106 R HN 0.039 nan 8.270 nan 0.000 0.429 107 N N 0.831 119.528 118.700 -0.006 0.000 2.757 107 N HA 0.208 4.965 4.740 0.029 0.000 0.296 107 N C 0.483 176.005 175.510 0.020 0.000 1.874 107 N CA 0.139 53.193 53.050 0.006 0.000 0.885 107 N CB 0.793 39.291 38.487 0.017 0.000 1.242 107 N HN 0.395 nan 8.380 nan 0.000 0.488 108 G N 0.299 109.102 108.800 0.004 0.000 2.485 108 G HA2 -0.238 3.740 3.960 0.029 0.000 0.221 108 G HA3 -0.238 3.740 3.960 0.029 0.000 0.221 108 G C 1.281 176.234 174.900 0.089 0.000 1.115 108 G CA 0.493 45.604 45.100 0.019 0.000 0.751 108 G HN 0.488 nan 8.290 nan 0.000 0.567 109 I N 0.999 121.622 120.570 0.088 0.000 2.928 109 I HA 0.374 4.562 4.170 0.029 0.000 0.266 109 I C 1.748 178.015 176.117 0.250 0.000 1.234 109 I CA -0.010 61.386 61.300 0.161 0.000 1.483 109 I CB -0.068 37.935 38.000 0.005 0.000 1.097 109 I HN 0.154 nan 8.210 nan 0.000 0.455 110 A N 0.896 123.811 122.820 0.158 0.000 2.322 110 A HA 0.539 4.876 4.320 0.029 0.000 0.269 110 A C -2.345 175.331 177.584 0.155 0.000 1.094 110 A CA -1.281 50.855 52.037 0.164 0.000 0.807 110 A CB -0.544 18.515 19.000 0.100 0.000 1.047 110 A HN 0.052 nan 8.150 nan 0.000 0.487 111 P HA 0.036 nan 4.420 nan 0.000 0.264 111 P C 0.068 177.414 177.300 0.075 0.000 1.183 111 P CA 0.338 63.496 63.100 0.098 0.000 0.763 111 P CB 0.515 32.267 31.700 0.086 0.000 0.807 112 Q N 0.494 120.330 119.800 0.060 0.000 2.423 112 Q HA 0.069 4.426 4.340 0.029 0.000 0.231 112 Q C 0.728 176.753 176.000 0.043 0.000 0.894 112 Q CA 0.606 56.439 55.803 0.051 0.000 0.938 112 Q CB -0.159 28.609 28.738 0.051 0.000 1.079 112 Q HN 0.575 nan 8.270 nan 0.000 0.552 113 S N 0.829 116.550 115.700 0.034 0.000 2.601 113 S HA 0.173 4.661 4.470 0.029 0.000 0.271 113 S C 0.574 175.205 174.600 0.052 0.000 1.305 113 S CA -0.539 57.681 58.200 0.033 0.000 1.022 113 S CB 1.315 64.520 63.200 0.007 0.000 0.940 113 S HN -0.083 nan 8.310 nan 0.000 0.525 114 D N 1.782 122.224 120.400 0.070 0.000 2.123 114 D HA -0.066 4.591 4.640 0.029 0.000 0.196 114 D C 1.984 178.363 176.300 0.131 0.000 0.992 114 D CA 1.506 55.561 54.000 0.093 0.000 0.833 114 D CB -0.497 40.364 40.800 0.102 0.000 0.954 114 D HN 0.567 nan 8.370 nan 0.000 0.455 115 S N 0.172 115.966 115.700 0.157 0.000 2.368 115 S HA -0.100 4.387 4.470 0.029 0.000 0.224 115 S C 1.791 176.451 174.600 0.100 0.000 1.029 115 S CA 0.288 58.633 58.200 0.241 0.000 0.988 115 S CB -0.126 63.167 63.200 0.156 0.000 0.838 115 S HN 0.140 nan 8.310 nan 0.000 0.462 116 L N 1.618 122.849 121.223 0.014 0.000 2.156 116 L HA 0.150 4.507 4.340 0.029 0.000 0.208 116 L C 1.789 178.680 176.870 0.035 0.000 1.095 116 L CA 1.349 56.180 54.840 -0.015 0.000 0.770 116 L CB -0.492 41.548 42.059 -0.033 0.000 0.914 116 L HN 0.284 nan 8.230 nan 0.000 0.439 117 I N -0.638 119.969 120.570 0.062 0.000 2.252 117 I HA -0.305 3.883 4.170 0.029 0.000 0.245 117 I C 2.483 178.656 176.117 0.093 0.000 1.102 117 I CA 1.365 62.712 61.300 0.078 0.000 1.385 117 I CB -0.290 37.755 38.000 0.075 0.000 1.064 117 I HN 0.260 nan 8.210 nan 0.000 0.414 118 K N 1.458 121.917 120.400 0.099 0.000 2.057 118 K HA -0.131 4.206 4.320 0.029 0.000 0.206 118 K C 2.065 178.680 176.600 0.025 0.000 1.050 118 K CA 1.319 57.670 56.287 0.106 0.000 0.935 118 K CB -0.081 32.473 32.500 0.089 0.000 0.715 118 K HN 0.237 nan 8.250 nan 0.000 0.439 119 L N 1.223 122.394 121.223 -0.087 0.000 2.362 119 L HA -0.083 4.274 4.340 0.029 0.000 0.219 119 L C 2.041 178.944 176.870 0.054 0.000 1.134 119 L CA 1.013 55.702 54.840 -0.251 0.000 0.807 119 L CB -0.256 41.673 42.059 -0.216 0.000 0.927 119 L HN 0.318 nan 8.230 nan 0.000 0.447 120 S N -0.906 114.860 115.700 0.109 0.000 2.603 120 S HA 0.075 4.562 4.470 0.029 0.000 0.220 120 S C 1.145 175.863 174.600 0.195 0.000 0.967 120 S CA -0.036 58.254 58.200 0.150 0.000 0.920 120 S CB -0.465 62.811 63.200 0.126 0.000 0.773 120 S HN 0.263 nan 8.310 nan 0.000 0.529 121 G N 1.212 110.178 108.800 0.277 0.000 2.544 121 G HA2 0.426 4.404 3.960 0.029 0.000 0.242 121 G HA3 0.426 4.404 3.960 0.029 0.000 0.242 121 G C 0.566 175.610 174.900 0.240 0.000 1.247 121 G CA -0.541 44.719 45.100 0.267 0.000 0.840 121 G HN 0.238 nan 8.290 nan 0.000 0.578 122 I N 0.569 121.220 120.570 0.135 0.000 2.423 122 I HA -0.151 4.036 4.170 0.029 0.000 0.254 122 I C 2.777 178.917 176.117 0.038 0.000 1.151 122 I CA 1.540 62.893 61.300 0.088 0.000 1.421 122 I CB -0.091 37.941 38.000 0.054 0.000 1.079 122 I HN 0.754 nan 8.210 nan 0.000 0.431 123 K N -0.893 119.482 120.400 -0.041 0.000 2.362 123 K HA -0.132 4.205 4.320 0.029 0.000 0.200 123 K C 1.362 177.759 176.600 -0.340 0.000 1.046 123 K CA 1.485 57.635 56.287 -0.228 0.000 0.952 123 K CB -0.568 31.709 32.500 -0.373 0.000 0.753 123 K HN 0.283 nan 8.250 nan 0.000 0.466 124 F N 1.076 121.065 119.950 0.065 0.000 2.727 124 F HA 0.259 4.803 4.527 0.027 0.000 0.302 124 F C 1.884 177.722 175.800 0.062 0.000 1.097 124 F CA -0.238 57.804 58.000 0.070 0.000 1.330 124 F CB 0.364 39.426 39.000 0.103 0.000 1.084 124 F HN -0.092 nan 8.300 nan 0.000 0.578 125 K N 1.247 121.757 120.400 0.183 0.000 2.280 125 K HA -0.081 4.256 4.320 0.029 0.000 0.202 125 K C 1.760 178.426 176.600 0.110 0.000 1.047 125 K CA 1.189 57.561 56.287 0.141 0.000 0.942 125 K CB -0.159 32.406 32.500 0.108 0.000 0.739 125 K HN 0.127 nan 8.250 nan 0.000 0.457 126 R N -0.252 120.296 120.500 0.080 0.000 2.328 126 R HA 0.039 4.396 4.340 0.029 0.000 0.207 126 R C 1.726 178.064 176.300 0.062 0.000 1.056 126 R CA 0.848 56.983 56.100 0.058 0.000 1.016 126 R CB -0.178 30.137 30.300 0.025 0.000 0.872 126 R HN 0.262 nan 8.270 nan 0.000 0.471 127 I N 0.485 121.109 120.570 0.090 0.000 2.716 127 I HA -0.131 4.057 4.170 0.029 0.000 0.259 127 I C 0.643 176.835 176.117 0.125 0.000 1.172 127 I CA -0.020 61.323 61.300 0.071 0.000 1.478 127 I CB -0.215 37.838 38.000 0.089 0.000 1.104 127 I HN 0.054 nan 8.210 nan 0.000 0.439 128 N N 2.032 120.826 118.700 0.157 0.000 2.217 128 N HA -0.120 4.638 4.740 0.029 0.000 0.268 128 N C -0.924 174.762 175.510 0.295 0.000 1.290 128 N CA 0.871 54.043 53.050 0.203 0.000 0.831 128 N CB 0.055 38.638 38.487 0.159 0.000 1.057 128 N HN 0.120 nan 8.380 nan 0.000 0.481 129 F N 2.579 122.593 119.950 0.107 0.000 2.654 129 F HA 0.190 4.711 4.527 -0.010 0.000 0.314 129 F C -0.754 175.138 175.800 0.154 0.000 1.116 129 F CA -1.081 56.978 58.000 0.098 0.000 1.017 129 F CB 0.933 39.969 39.000 0.060 0.000 1.285 129 F HN 0.504 nan 8.300 nan 0.000 0.448 130 D N 4.100 124.274 120.400 -0.376 0.000 2.894 130 D HA -0.294 4.363 4.640 0.029 0.000 0.216 130 D C -0.565 175.632 176.300 -0.173 0.000 1.245 130 D CA 0.977 54.694 54.000 -0.472 0.000 0.728 130 D CB -0.629 39.505 40.800 -1.111 0.000 0.924 130 D HN 0.733 nan 8.370 nan 0.000 0.395 131 N N 0.815 119.446 118.700 -0.115 0.000 2.819 131 N HA 0.079 4.837 4.740 0.029 0.000 0.284 131 N C 0.813 176.152 175.510 -0.286 0.000 1.196 131 N CA 0.310 53.176 53.050 -0.308 0.000 1.114 131 N CB 0.371 38.713 38.487 -0.242 0.000 1.437 131 N HN 0.295 nan 8.380 nan 0.000 0.518 132 S N -1.105 114.479 115.700 -0.193 0.000 2.512 132 S HA -0.011 4.477 4.470 0.029 0.000 0.216 132 S C 0.978 175.542 174.600 -0.060 0.000 1.006 132 S CA -0.674 57.466 58.200 -0.100 0.000 0.915 132 S CB 0.161 63.331 63.200 -0.050 0.000 0.824 132 S HN 0.402 nan 8.310 nan 0.000 0.497 133 S N 1.486 117.161 115.700 -0.042 0.000 2.584 133 S HA 0.226 4.713 4.470 0.029 0.000 0.270 133 S C 0.953 175.561 174.600 0.013 0.000 1.346 133 S CA -0.332 57.902 58.200 0.056 0.000 1.018 133 S CB 0.936 64.257 63.200 0.201 0.000 0.899 133 S HN 0.415 nan 8.310 nan 0.000 0.542 134 E N 0.935 121.172 120.200 0.062 0.000 2.118 134 E HA -0.213 4.154 4.350 0.029 0.000 0.195 134 E C 1.150 177.743 176.600 -0.012 0.000 0.992 134 E CA 1.395 57.789 56.400 -0.011 0.000 0.804 134 E CB -0.250 29.448 29.700 -0.004 0.000 0.741 134 E HN 0.879 nan 8.360 nan 0.000 0.458 135 Y N 0.007 120.375 120.300 0.113 0.000 2.200 135 Y HA -0.155 4.411 4.550 0.027 0.000 0.290 135 Y C 2.230 178.223 175.900 0.155 0.000 1.137 135 Y CA 1.181 59.422 58.100 0.235 0.000 1.163 135 Y CB -0.133 38.470 38.460 0.239 0.000 0.988 135 Y HN 0.150 nan 8.280 nan 0.000 0.518 136 I N 0.092 120.723 120.570 0.103 0.000 2.439 136 I HA -0.184 4.003 4.170 0.029 0.000 0.251 136 I C 1.981 178.087 176.117 -0.019 0.000 1.139 136 I CA 1.366 62.632 61.300 -0.057 0.000 1.438 136 I CB -0.361 37.292 38.000 -0.578 0.000 1.085 136 I HN 0.185 nan 8.210 nan 0.000 0.427 137 E N 0.101 120.255 120.200 -0.077 0.000 2.077 137 E HA -0.212 4.155 4.350 0.029 0.000 0.193 137 E C 1.824 178.384 176.600 -0.067 0.000 0.989 137 E CA 1.122 57.469 56.400 -0.087 0.000 0.800 137 E CB -0.167 29.462 29.700 -0.118 0.000 0.746 137 E HN 0.497 nan 8.360 nan 0.000 0.452 138 N N 0.366 119.009 118.700 -0.094 0.000 2.142 138 N HA -0.164 4.594 4.740 0.029 0.000 0.186 138 N C 1.420 176.960 175.510 0.051 0.000 1.023 138 N CA 0.719 53.678 53.050 -0.150 0.000 0.852 138 N CB -0.318 37.891 38.487 -0.464 0.000 0.998 138 N HN 0.376 nan 8.380 nan 0.000 0.424 139 W N 2.431 123.729 121.300 -0.003 0.000 2.335 139 W HA -0.148 4.529 4.660 0.028 0.000 0.311 139 W C 1.284 177.803 176.519 -0.001 0.000 1.213 139 W CA 1.129 58.501 57.345 0.046 0.000 1.274 139 W CB -0.256 29.246 29.460 0.070 0.000 1.148 139 W HN 0.089 nan 8.180 nan 0.000 0.498 140 N N 0.790 119.587 118.700 0.162 0.000 2.142 140 N HA -0.158 4.599 4.740 0.029 0.000 0.186 140 N C 1.949 177.431 175.510 -0.048 0.000 1.023 140 N CA 1.702 54.778 53.050 0.044 0.000 0.852 140 N CB -1.023 37.495 38.487 0.052 0.000 0.998 140 N HN 0.260 nan 8.380 nan 0.000 0.424 141 L N 1.307 122.494 121.223 -0.059 0.000 2.046 141 L HA -0.170 4.187 4.340 0.029 0.000 0.208 141 L C 2.697 179.505 176.870 -0.104 0.000 1.077 141 L CA 1.086 55.876 54.840 -0.083 0.000 0.747 141 L CB -0.475 41.523 42.059 -0.100 0.000 0.896 141 L HN 0.276 nan 8.230 nan 0.000 0.432 142 Q N 0.622 120.345 119.800 -0.128 0.000 2.061 142 Q HA -0.301 4.056 4.340 0.029 0.000 0.204 142 Q C 1.887 177.777 176.000 -0.183 0.000 0.984 142 Q CA 2.360 58.070 55.803 -0.155 0.000 0.846 142 Q CB -0.236 28.382 28.738 -0.199 0.000 0.902 142 Q HN 0.420 nan 8.270 nan 0.000 0.421 143 N N 0.230 118.788 118.700 -0.236 0.000 2.205 143 N HA -0.124 4.633 4.740 0.029 0.000 0.186 143 N C 0.927 176.366 175.510 -0.118 0.000 1.015 143 N CA 1.180 54.103 53.050 -0.212 0.000 0.862 143 N CB 0.036 38.387 38.487 -0.227 0.000 0.986 143 N HN 0.248 nan 8.380 nan 0.000 0.429 144 R N 0.159 120.604 120.500 -0.092 0.000 2.391 144 R HA 0.280 4.637 4.340 0.029 0.000 0.249 144 R C -0.211 176.051 176.300 -0.063 0.000 0.957 144 R CA -0.155 55.908 56.100 -0.062 0.000 1.093 144 R CB 0.198 30.469 30.300 -0.049 0.000 1.156 144 R HN 0.082 nan 8.270 nan 0.000 0.526 145 R N 1.226 121.679 120.500 -0.078 0.000 3.336 145 R HA -0.204 4.153 4.340 0.029 0.000 0.260 145 R C -0.656 175.607 176.300 -0.061 0.000 1.032 145 R CA 0.824 56.882 56.100 -0.069 0.000 0.693 145 R CB -1.524 28.742 30.300 -0.056 0.000 1.134 145 R HN 0.472 nan 8.270 nan 0.000 0.433 146 Q N -0.030 119.729 119.800 -0.069 0.000 2.418 146 Q HA 0.408 4.766 4.340 0.029 0.000 0.276 146 Q C -0.017 175.940 176.000 -0.071 0.000 1.081 146 Q CA -1.090 54.675 55.803 -0.064 0.000 0.864 146 Q CB 1.844 30.544 28.738 -0.064 0.000 1.384 146 Q HN 0.133 nan 8.270 nan 0.000 0.467 147 R N 1.520 121.978 120.500 -0.069 0.000 2.296 147 R HA 0.110 4.468 4.340 0.029 0.000 0.323 147 R C -0.545 175.690 176.300 -0.110 0.000 1.067 147 R CA 0.227 56.282 56.100 -0.075 0.000 0.946 147 R CB 0.175 30.437 30.300 -0.064 0.000 0.991 147 R HN 0.647 nan 8.270 nan 0.000 0.448 148 T N 0.637 115.118 114.554 -0.123 0.000 2.929 148 T HA 0.720 5.087 4.350 0.029 0.000 0.284 148 T C 0.154 174.709 174.700 -0.241 0.000 1.014 148 T CA -0.754 61.215 62.100 -0.218 0.000 1.051 148 T CB 2.059 70.810 68.868 -0.195 0.000 1.028 148 T HN 0.582 nan 8.240 nan 0.000 0.485 149 G N 1.301 109.842 108.800 -0.431 0.000 2.684 149 G HA2 0.557 4.535 3.960 0.029 0.000 0.289 149 G HA3 0.557 4.535 3.960 0.029 0.000 0.289 149 G C -1.502 173.035 174.900 -0.605 0.000 1.416 149 G CA -0.805 44.086 45.100 -0.349 0.000 1.235 149 G HN 0.582 nan 8.290 nan 0.000 0.576 150 F N 1.286 121.079 119.950 -0.262 0.000 2.436 150 F HA 0.548 5.092 4.527 0.029 0.000 0.340 150 F C 0.822 176.158 175.800 -0.772 0.000 1.113 150 F CA -0.530 57.146 58.000 -0.539 0.000 1.022 150 F CB 2.614 41.258 39.000 -0.593 0.000 1.128 150 F HN 0.231 nan 8.300 nan 0.000 0.466 151 T N 4.161 118.393 114.554 -0.537 0.000 2.799 151 T HA 0.572 4.940 4.350 0.029 0.000 0.286 151 T C -0.900 173.502 174.700 -0.497 0.000 0.973 151 T CA -0.276 61.587 62.100 -0.396 0.000 1.035 151 T CB 0.304 69.069 68.868 -0.173 0.000 0.932 151 T HN 0.158 nan 8.240 nan 0.000 0.469 152 F N 1.097 121.120 119.950 0.123 0.000 2.563 152 F HA 0.407 4.952 4.527 0.031 0.000 0.316 152 F C 0.124 176.007 175.800 0.138 0.000 1.076 152 F CA -1.319 56.752 58.000 0.118 0.000 0.921 152 F CB 1.378 40.430 39.000 0.087 0.000 1.209 152 F HN 0.541 nan 8.300 nan 0.000 0.462 153 H N 2.733 121.945 119.070 0.237 0.000 2.597 153 H HA 0.383 4.956 4.556 0.029 0.000 0.303 153 H C -0.541 174.852 175.328 0.109 0.000 1.057 153 H CA -1.134 54.994 56.048 0.133 0.000 1.261 153 H CB 0.570 30.385 29.762 0.088 0.000 1.397 153 H HN 0.579 nan 8.280 nan 0.000 0.461 154 K N 4.153 124.465 120.400 -0.147 0.000 3.619 154 K HA -0.101 4.237 4.320 0.029 0.000 0.275 154 K C -2.561 173.982 176.600 -0.095 0.000 0.993 154 K CA 0.493 56.669 56.287 -0.186 0.000 0.787 154 K CB -0.916 31.344 32.500 -0.399 0.000 1.431 154 K HN 0.615 nan 8.250 nan 0.000 0.451 155 P HA -0.119 nan 4.420 nan 0.000 0.262 155 P C -0.385 176.813 177.300 -0.170 0.000 1.182 155 P CA 0.245 63.283 63.100 -0.105 0.000 0.761 155 P CB 0.502 32.209 31.700 0.012 0.000 0.795 156 N N 3.210 121.775 118.700 -0.226 0.000 2.968 156 N HA 0.041 4.799 4.740 0.029 0.000 0.271 156 N C 0.692 176.267 175.510 0.108 0.000 1.174 156 N CA -0.151 52.850 53.050 -0.080 0.000 1.096 156 N CB -0.640 37.688 38.487 -0.266 0.000 1.403 156 N HN 0.310 nan 8.380 nan 0.000 0.522 157 I N 1.577 122.070 120.570 -0.129 0.000 3.265 157 I HA 0.262 4.449 4.170 0.029 0.000 0.282 157 I C -0.473 175.554 176.117 -0.150 0.000 1.207 157 I CA 0.383 61.562 61.300 -0.201 0.000 1.449 157 I CB 0.087 37.836 38.000 -0.418 0.000 1.121 157 I HN 0.024 nan 8.210 nan 0.000 0.442 158 F N 4.318 124.370 119.950 0.171 0.000 2.391 158 F HA 0.465 5.010 4.527 0.030 0.000 0.359 158 F C -2.006 173.880 175.800 0.144 0.000 1.122 158 F CA -3.649 54.435 58.000 0.140 0.000 1.120 158 F CB -0.374 38.715 39.000 0.149 0.000 1.142 158 F HN -0.057 nan 8.300 nan 0.000 0.483 159 P HA -0.066 nan 4.420 nan 0.000 0.269 159 P C -0.604 176.855 177.300 0.264 0.000 1.209 159 P CA -0.148 63.063 63.100 0.184 0.000 0.776 159 P CB 0.533 32.282 31.700 0.081 0.000 0.876 160 Y N 2.016 122.417 120.300 0.169 0.000 2.721 160 Y HA 0.145 4.712 4.550 0.029 0.000 0.329 160 Y C 0.350 176.357 175.900 0.178 0.000 1.211 160 Y CA 1.184 59.391 58.100 0.178 0.000 1.512 160 Y CB 0.265 38.809 38.460 0.141 0.000 1.249 160 Y HN 0.337 nan 8.280 nan 0.000 0.549 161 S N 5.178 120.650 115.700 -0.380 0.000 2.689 161 S HA 0.788 5.275 4.470 0.029 0.000 0.274 161 S C -1.563 172.868 174.600 -0.280 0.000 1.176 161 S CA -0.188 57.927 58.200 -0.141 0.000 1.014 161 S CB 0.284 63.599 63.200 0.190 0.000 1.071 161 S HN 1.088 nan 8.310 nan 0.000 0.478 162 A N 3.347 125.958 122.820 -0.347 0.000 2.375 162 A HA 0.877 5.215 4.320 0.029 0.000 0.291 162 A C -0.111 177.236 177.584 -0.395 0.000 1.160 162 A CA -0.442 51.390 52.037 -0.342 0.000 0.747 162 A CB 1.374 20.259 19.000 -0.192 0.000 1.170 162 A HN 0.979 nan 8.150 nan 0.000 0.458 163 S N 1.060 116.187 115.700 -0.956 0.000 2.800 163 S HA 0.917 5.404 4.470 0.029 0.000 0.293 163 S C -1.565 172.229 174.600 -1.344 0.000 1.209 163 S CA -0.240 57.408 58.200 -0.920 0.000 0.884 163 S CB 0.888 63.713 63.200 -0.625 0.000 1.244 163 S HN 1.665 nan 8.310 nan 0.000 0.540 164 F N -0.627 118.779 119.950 -0.907 0.000 2.711 164 F HA 0.851 5.395 4.527 0.029 0.000 0.313 164 F C -0.995 174.777 175.800 -0.047 0.000 1.141 164 F CA -0.641 57.055 58.000 -0.506 0.000 0.941 164 F CB 1.592 40.525 39.000 -0.110 0.000 1.349 164 F HN 0.383 nan 8.300 nan 0.000 0.464 165 T N 2.811 117.595 114.554 0.385 0.000 3.031 165 T HA 0.462 4.829 4.350 0.029 0.000 0.305 165 T C -1.035 173.808 174.700 0.239 0.000 0.985 165 T CA -0.462 61.796 62.100 0.263 0.000 1.008 165 T CB 1.207 70.238 68.868 0.272 0.000 1.005 165 T HN 0.649 nan 8.240 nan 0.000 0.444 166 L N 4.036 125.380 121.223 0.202 0.000 2.261 166 L HA 0.380 4.737 4.340 0.029 0.000 0.289 166 L C 1.181 178.031 176.870 -0.032 0.000 1.059 166 L CA -0.659 54.208 54.840 0.046 0.000 0.816 166 L CB 0.506 42.554 42.059 -0.017 0.000 1.191 166 L HN 0.629 nan 8.230 nan 0.000 0.431 167 N N 2.642 121.296 118.700 -0.077 0.000 2.416 167 N HA -0.010 4.748 4.740 0.029 0.000 0.177 167 N C 0.495 175.947 175.510 -0.098 0.000 1.036 167 N CA 0.625 53.627 53.050 -0.081 0.000 0.901 167 N CB 0.500 38.932 38.487 -0.092 0.000 0.976 167 N HN 0.522 nan 8.380 nan 0.000 0.444 168 R N 1.037 121.464 120.500 -0.123 0.000 2.515 168 R HA 0.270 4.627 4.340 0.029 0.000 0.291 168 R C -1.419 174.770 176.300 -0.185 0.000 1.046 168 R CA -0.177 55.846 56.100 -0.128 0.000 0.914 168 R CB 1.280 31.515 30.300 -0.108 0.000 1.191 168 R HN 0.074 nan 8.270 nan 0.000 0.435 169 S N 3.090 118.669 115.700 -0.202 0.000 2.625 169 S HA 0.562 5.050 4.470 0.029 0.000 0.271 169 S C -1.546 172.880 174.600 -0.290 0.000 1.161 169 S CA -0.884 57.126 58.200 -0.316 0.000 0.820 169 S CB 2.409 65.387 63.200 -0.371 0.000 1.137 169 S HN 0.629 nan 8.310 nan 0.000 0.470 170 Q N -0.909 118.650 119.800 -0.402 0.000 2.482 170 Q HA 0.510 4.868 4.340 0.029 0.000 0.286 170 Q C -3.041 172.724 176.000 -0.393 0.000 1.007 170 Q CA -1.751 53.881 55.803 -0.284 0.000 0.801 170 Q CB 0.248 28.890 28.738 -0.158 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.224 nan 4.420 nan 0.000 0.217 171 P C 1.133 178.476 177.300 0.071 0.000 1.158 171 P CA 3.334 66.398 63.100 -0.061 0.000 0.887 171 P CB -0.042 31.657 31.700 -0.002 0.000 0.792 172 A N -1.745 121.097 122.820 0.037 0.000 2.121 172 A HA -0.140 4.197 4.320 0.029 0.000 0.218 172 A C 0.363 178.085 177.584 0.230 0.000 1.154 172 A CA 1.011 53.126 52.037 0.130 0.000 0.679 172 A CB -1.500 17.548 19.000 0.080 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.596 118.471 119.070 -0.006 0.000 2.692 173 H HA -0.140 4.433 4.556 0.029 0.000 0.316 173 H C 0.198 175.558 175.328 0.052 0.000 1.176 173 H CA 0.934 56.941 56.048 -0.068 0.000 1.142 173 H CB -1.221 28.523 29.762 -0.030 0.000 1.475 173 H HN 0.814 nan 8.280 nan 0.000 0.423 174 D N -1.154 119.329 120.400 0.139 0.000 2.398 174 D HA 0.090 4.747 4.640 0.029 0.000 0.210 174 D C 0.370 176.874 176.300 0.341 0.000 1.094 174 D CA 0.114 54.275 54.000 0.268 0.000 0.839 174 D CB 0.457 41.375 40.800 0.197 0.000 0.963 174 D HN 0.398 nan 8.370 nan 0.000 0.506 175 N N 0.481 119.245 118.700 0.108 0.000 2.732 175 N HA 0.194 4.951 4.740 0.029 0.000 0.235 175 N C -1.439 173.957 175.510 -0.190 0.000 1.466 175 N CA -0.306 52.846 53.050 0.170 0.000 0.751 175 N CB 0.162 38.834 38.487 0.308 0.000 1.317 175 N HN -0.033 nan 8.380 nan 0.000 0.525 176 L N 0.356 121.131 121.223 -0.747 0.000 2.416 176 L HA 0.674 5.032 4.340 0.029 0.000 0.262 176 L C 0.156 176.854 176.870 -0.287 0.000 1.093 176 L CA -0.673 53.787 54.840 -0.633 0.000 0.801 176 L CB 1.332 42.840 42.059 -0.917 0.000 1.191 176 L HN 0.299 nan 8.230 nan 0.000 0.459 177 M N 0.881 120.384 119.600 -0.161 0.000 2.322 177 M HA 0.618 5.115 4.480 0.029 0.000 0.285 177 M C -0.918 175.190 176.300 -0.320 0.000 1.119 177 M CA -0.073 55.147 55.300 -0.132 0.000 0.953 177 M CB 1.743 34.300 32.600 -0.072 0.000 1.701 177 M HN 0.786 nan 8.290 nan 0.000 0.479 178 G N 2.276 110.631 108.800 -0.742 0.000 2.360 178 G HA2 0.488 4.465 3.960 0.029 0.000 0.276 178 G HA3 0.488 4.465 3.960 0.029 0.000 0.276 178 G C -1.428 172.865 174.900 -1.011 0.000 1.256 178 G CA 0.151 44.867 45.100 -0.641 0.000 0.890 178 G HN 0.932 nan 8.290 nan 0.000 0.486 179 T N -2.031 112.275 114.554 -0.413 0.000 2.896 179 T HA 0.758 5.125 4.350 0.029 0.000 0.297 179 T C -0.256 174.563 174.700 0.198 0.000 1.108 179 T CA -0.336 61.670 62.100 -0.157 0.000 1.004 179 T CB 1.876 70.789 68.868 0.075 0.000 1.159 179 T HN 1.559 nan 8.240 nan 0.000 0.499 180 M N 0.527 120.156 119.600 0.049 0.000 2.501 180 M HA 0.912 5.409 4.480 0.029 0.000 0.293 180 M C -1.976 173.990 176.300 -0.556 0.000 1.192 180 M CA -0.858 54.236 55.300 -0.343 0.000 0.886 180 M CB 2.255 34.502 32.600 -0.587 0.000 1.710 180 M HN 1.006 nan 8.290 nan 0.000 0.457 181 W N 1.942 122.924 121.300 -0.530 0.000 2.988 181 W HA 0.810 5.488 4.660 0.029 0.000 0.355 181 W C -2.819 173.770 176.519 0.117 0.000 1.233 181 W CA -1.135 56.055 57.345 -0.259 0.000 1.176 181 W CB 1.007 30.247 29.460 -0.368 0.000 1.477 181 W HN 0.847 nan 8.180 nan 0.000 0.582 182 L N 3.357 124.870 121.223 0.483 0.000 2.491 182 L HA 0.549 4.906 4.340 0.029 0.000 0.267 182 L C -1.909 175.108 176.870 0.245 0.000 0.971 182 L CA -0.650 54.355 54.840 0.275 0.000 0.857 182 L CB 1.331 43.517 42.059 0.212 0.000 1.226 182 L HN 0.466 nan 8.230 nan 0.000 0.408 183 N N 4.898 123.719 118.700 0.201 0.000 2.444 183 N HA 0.860 5.618 4.740 0.029 0.000 0.262 183 N C -1.032 174.575 175.510 0.161 0.000 0.974 183 N CA -0.259 52.854 53.050 0.104 0.000 0.933 183 N CB 2.107 40.595 38.487 0.002 0.000 1.137 183 N HN 0.765 nan 8.380 nan 0.000 0.498 184 A N 0.631 123.628 122.820 0.294 0.000 2.491 184 A HA 0.733 5.070 4.320 0.029 0.000 0.293 184 A C 0.703 178.513 177.584 0.377 0.000 1.047 184 A CA -0.025 52.223 52.037 0.352 0.000 0.735 184 A CB 0.633 19.837 19.000 0.341 0.000 1.281 184 A HN 0.818 nan 8.150 nan 0.000 0.398 185 G N 1.910 110.918 108.800 0.348 0.000 2.601 185 G HA2 -0.191 3.786 3.960 0.029 0.000 0.306 185 G HA3 -0.191 3.786 3.960 0.029 0.000 0.306 185 G C 1.278 176.262 174.900 0.140 0.000 1.172 185 G CA 1.326 46.552 45.100 0.210 0.000 0.966 185 G HN 2.332 nan 8.290 nan 0.000 0.542 186 S N 0.373 116.159 115.700 0.143 0.000 2.578 186 S HA 0.534 5.022 4.470 0.029 0.000 0.231 186 S C 0.307 175.129 174.600 0.370 0.000 0.994 186 S CA 1.033 59.302 58.200 0.116 0.000 0.956 186 S CB 0.884 64.108 63.200 0.039 0.000 0.870 186 S HN 0.908 nan 8.310 nan 0.000 0.494 187 E N 0.645 121.112 120.200 0.445 0.000 2.256 187 E HA 0.685 5.052 4.350 0.029 0.000 0.267 187 E C -1.531 175.242 176.600 0.288 0.000 0.892 187 E CA -0.926 55.684 56.400 0.350 0.000 0.775 187 E CB 1.489 31.314 29.700 0.209 0.000 1.207 187 E HN 0.361 nan 8.360 nan 0.000 0.420 188 I N 2.777 123.450 120.570 0.172 0.000 2.533 188 I HA 0.273 4.460 4.170 0.029 0.000 0.290 188 I C -0.739 175.440 176.117 0.103 0.000 1.056 188 I CA -0.580 60.764 61.300 0.072 0.000 1.057 188 I CB 2.098 40.083 38.000 -0.024 0.000 1.240 188 I HN 0.445 nan 8.210 nan 0.000 0.423 189 Q N 4.682 124.565 119.800 0.139 0.000 2.323 189 Q HA 0.709 5.066 4.340 0.029 0.000 0.271 189 Q C -1.607 174.535 176.000 0.237 0.000 1.048 189 Q CA -0.642 55.251 55.803 0.150 0.000 0.792 189 Q CB 3.710 32.514 28.738 0.110 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.112 121.086 119.914 0.100 0.000 2.808 190 V HA 0.909 5.047 4.120 0.029 0.000 0.308 190 V C -1.803 174.283 176.094 -0.012 0.000 1.099 190 V CA -0.343 61.951 62.300 -0.011 0.000 0.920 190 V CB 1.926 33.568 31.823 -0.302 0.000 1.014 190 V HN 0.844 nan 8.190 nan 0.000 0.425 191 A N 4.133 126.963 122.820 0.016 0.000 2.386 191 A HA 0.959 5.296 4.320 0.029 0.000 0.311 191 A C -0.070 177.507 177.584 -0.010 0.000 1.068 191 A CA -0.136 51.937 52.037 0.061 0.000 0.743 191 A CB 1.858 20.982 19.000 0.207 0.000 1.258 191 A HN 1.657 nan 8.150 nan 0.000 0.429 192 G N 0.777 109.478 108.800 -0.164 0.000 2.416 192 G HA2 0.660 4.637 3.960 0.029 0.000 0.324 192 G HA3 0.660 4.637 3.960 0.029 0.000 0.324 192 G C -0.713 173.718 174.900 -0.783 0.000 1.194 192 G CA -0.481 43.849 45.100 -1.284 0.000 0.922 192 G HN 0.985 nan 8.290 nan 0.000 0.467 193 F N 0.533 120.249 119.950 -0.390 0.000 2.563 193 F HA 0.797 5.342 4.527 0.029 0.000 0.316 193 F C -1.013 174.984 175.800 0.328 0.000 1.076 193 F CA -1.815 56.263 58.000 0.130 0.000 0.921 193 F CB 2.773 41.959 39.000 0.310 0.000 1.209 193 F HN 0.315 nan 8.300 nan 0.000 0.462 194 D N 1.822 122.548 120.400 0.544 0.000 2.375 194 D HA 0.201 4.859 4.640 0.029 0.000 0.241 194 D C -0.110 176.436 176.300 0.409 0.000 1.361 194 D CA -0.499 53.726 54.000 0.376 0.000 0.995 194 D CB 0.498 41.435 40.800 0.229 0.000 1.312 194 D HN 0.501 nan 8.370 nan 0.000 0.576 195 Y N 1.560 121.953 120.300 0.155 0.000 2.256 195 Y HA -0.167 4.400 4.550 0.029 0.000 0.288 195 Y C 2.517 178.276 175.900 -0.235 0.000 1.155 195 Y CA 1.556 59.725 58.100 0.115 0.000 1.203 195 Y CB -0.613 37.912 38.460 0.108 0.000 0.980 195 Y HN 0.464 nan 8.280 nan 0.000 0.530 196 S N -1.888 113.650 115.700 -0.271 0.000 2.562 196 S HA -0.051 4.436 4.470 0.029 0.000 0.221 196 S C 1.352 175.679 174.600 -0.455 0.000 0.975 196 S CA 0.241 57.940 58.200 -0.836 0.000 0.918 196 S CB -1.065 61.913 63.200 -0.370 0.000 0.772 196 S HN 0.523 nan 8.310 nan 0.000 0.531 197 C N 1.000 120.157 119.300 -0.238 0.000 4.235 197 C HA -0.129 4.348 4.460 0.029 0.000 0.301 197 C C 1.394 176.255 174.990 -0.216 0.000 1.409 197 C CA 0.145 58.994 59.018 -0.281 0.000 2.024 197 C CB -2.998 24.379 27.740 -0.604 0.000 1.286 197 C HN 2.157 nan 8.230 nan 0.000 0.746 198 A N -0.886 121.850 122.820 -0.140 0.000 2.799 198 A HA -0.293 4.045 4.320 0.029 0.000 0.287 198 A C 1.208 178.740 177.584 -0.087 0.000 1.484 198 A CA 1.443 53.416 52.037 -0.107 0.000 0.813 198 A CB -1.827 17.112 19.000 -0.103 0.000 1.009 198 A HN 1.998 nan 8.150 nan 0.000 0.545 199 I N 0.141 120.659 120.570 -0.086 0.000 2.264 199 I HA -0.174 4.013 4.170 0.029 0.000 0.248 199 I C 1.374 177.492 176.117 0.002 0.000 1.111 199 I CA 2.520 63.805 61.300 -0.025 0.000 1.382 199 I CB -0.206 37.806 38.000 0.020 0.000 1.060 199 I HN 0.517 nan 8.210 nan 0.000 0.418 200 N N 0.501 119.201 118.700 -0.000 0.000 2.234 200 N HA 0.328 5.085 4.740 0.029 0.000 0.227 200 N C -0.035 175.462 175.510 -0.022 0.000 1.151 200 N CA 0.379 53.432 53.050 0.004 0.000 0.865 200 N CB 0.400 38.902 38.487 0.025 0.000 1.066 200 N HN 0.294 nan 8.380 nan 0.000 0.515 201 A N 2.024 124.819 122.820 -0.043 0.000 2.304 201 A HA 0.476 4.814 4.320 0.029 0.000 0.301 201 A C -2.186 175.364 177.584 -0.056 0.000 1.132 201 A CA -1.306 50.694 52.037 -0.063 0.000 0.819 201 A CB 0.250 19.194 19.000 -0.093 0.000 1.094 201 A HN -0.063 nan 8.150 nan 0.000 0.492 202 P HA 0.168 nan 4.420 nan 0.000 0.263 202 P C 0.472 177.741 177.300 -0.053 0.000 1.195 202 P CA 1.475 64.545 63.100 -0.051 0.000 0.762 202 P CB 0.911 32.577 31.700 -0.057 0.000 0.799 203 A N 3.872 126.669 122.820 -0.039 0.000 2.861 203 A HA -0.303 4.034 4.320 0.029 0.000 0.261 203 A C 0.808 178.368 177.584 -0.039 0.000 1.351 203 A CA 1.232 53.248 52.037 -0.035 0.000 0.904 203 A CB -2.969 16.009 19.000 -0.037 0.000 1.076 203 A HN 0.717 nan 8.150 nan 0.000 0.729 204 N N -1.751 116.922 118.700 -0.045 0.000 2.727 204 N HA -0.153 4.605 4.740 0.029 0.000 0.249 204 N C -0.164 175.307 175.510 -0.065 0.000 1.048 204 N CA 1.344 54.362 53.050 -0.053 0.000 0.714 204 N CB -1.086 37.376 38.487 -0.042 0.000 0.959 204 N HN 0.795 nan 8.380 nan 0.000 0.544 205 T N 0.053 114.560 114.554 -0.078 0.000 2.881 205 T HA 0.407 4.775 4.350 0.029 0.000 0.290 205 T C -0.586 174.023 174.700 -0.152 0.000 1.000 205 T CA -0.564 61.481 62.100 -0.091 0.000 0.978 205 T CB 2.116 70.940 68.868 -0.072 0.000 0.997 205 T HN 0.080 nan 8.240 nan 0.000 0.443 206 Q N 2.560 122.235 119.800 -0.207 0.000 2.322 206 Q HA 0.522 4.879 4.340 0.029 0.000 0.265 206 Q C -0.692 174.941 176.000 -0.612 0.000 0.985 206 Q CA -0.677 54.885 55.803 -0.402 0.000 0.849 206 Q CB 1.512 29.995 28.738 -0.425 0.000 1.274 206 Q HN 0.560 nan 8.270 nan 0.000 0.449 207 Q N 2.873 122.302 119.800 -0.618 0.000 2.259 207 Q HA 0.579 4.937 4.340 0.029 0.000 0.249 207 Q C -1.575 173.870 176.000 -0.926 0.000 0.914 207 Q CA 0.082 55.539 55.803 -0.577 0.000 0.904 207 Q CB 0.605 29.139 28.738 -0.340 0.000 1.213 207 Q HN 0.584 nan 8.270 nan 0.000 0.428 208 F N 0.764 120.424 119.950 -0.484 0.000 2.620 208 F HA 0.606 5.151 4.527 0.029 0.000 0.320 208 F C -0.360 175.048 175.800 -0.654 0.000 1.069 208 F CA -0.800 56.789 58.000 -0.684 0.000 0.953 208 F CB 2.243 40.525 39.000 -1.196 0.000 1.322 208 F HN 0.605 nan 8.300 nan 0.000 0.479 209 E N 0.322 120.396 120.200 -0.209 0.000 2.363 209 E HA 0.342 4.710 4.350 0.029 0.000 0.281 209 E C -2.257 174.394 176.600 0.085 0.000 0.953 209 E CA -0.707 55.650 56.400 -0.072 0.000 0.778 209 E CB 1.891 31.541 29.700 -0.083 0.000 1.220 209 E HN 0.720 nan 8.360 nan 0.000 0.431 210 H N 3.621 122.705 119.070 0.022 0.000 2.840 210 H HA 0.507 5.081 4.556 0.029 0.000 0.340 210 H C -1.528 173.728 175.328 -0.120 0.000 1.004 210 H CA -0.327 55.681 56.048 -0.065 0.000 1.288 210 H CB 0.819 30.596 29.762 0.026 0.000 1.607 210 H HN 0.434 nan 8.280 nan 0.000 0.522 211 I N 5.446 125.697 120.570 -0.533 0.000 2.433 211 I HA 0.418 4.606 4.170 0.029 0.000 0.292 211 I C -0.734 175.044 176.117 -0.566 0.000 1.001 211 I CA -0.988 60.060 61.300 -0.420 0.000 1.119 211 I CB 1.980 39.830 38.000 -0.250 0.000 1.289 211 I HN 0.295 nan 8.210 nan 0.000 0.438 212 V N 5.722 125.408 119.914 -0.380 0.000 2.483 212 V HA 0.340 4.477 4.120 0.029 0.000 0.297 212 V C -0.516 175.545 176.094 -0.056 0.000 1.027 212 V CA -0.700 61.420 62.300 -0.300 0.000 0.855 212 V CB 1.644 33.233 31.823 -0.390 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.737 124.528 119.800 -0.016 0.000 2.340 213 Q HA 0.567 4.925 4.340 0.029 0.000 0.259 213 Q C -0.816 175.272 176.000 0.147 0.000 0.964 213 Q CA -0.452 55.391 55.803 0.066 0.000 0.900 213 Q CB 1.938 30.688 28.738 0.019 0.000 1.228 213 Q HN 0.609 nan 8.270 nan 0.000 0.449 214 L N 2.313 123.658 121.223 0.204 0.000 2.439 214 L HA 0.229 4.586 4.340 0.029 0.000 0.269 214 L C 1.386 178.325 176.870 0.115 0.000 1.179 214 L CA -0.452 54.507 54.840 0.198 0.000 0.828 214 L CB 0.373 42.523 42.059 0.152 0.000 1.106 214 L HN 0.569 nan 8.230 nan 0.000 0.467 215 R N 1.189 121.754 120.500 0.108 0.000 2.240 215 R HA 0.148 4.505 4.340 0.029 0.000 0.203 215 R C 0.156 176.515 176.300 0.098 0.000 1.011 215 R CA 0.407 56.568 56.100 0.101 0.000 1.007 215 R CB -0.113 30.261 30.300 0.123 0.000 0.911 215 R HN 0.534 nan 8.270 nan 0.000 0.468 216 R N -0.182 120.367 120.500 0.083 0.000 2.740 216 R HA 0.343 4.700 4.340 0.029 0.000 0.273 216 R C -0.840 175.453 176.300 -0.012 0.000 0.998 216 R CA -1.008 55.127 56.100 0.058 0.000 0.900 216 R CB 1.913 32.287 30.300 0.124 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.413 123.305 119.914 -0.037 0.000 2.715 217 V HA 0.238 4.376 4.120 0.029 0.000 0.299 217 V C 0.499 176.486 176.094 -0.177 0.000 1.054 217 V CA -0.037 62.186 62.300 -0.128 0.000 1.077 217 V CB 0.791 32.572 31.823 -0.070 0.000 0.972 217 V HN 0.399 nan 8.190 nan 0.000 0.484 218 L N 4.915 125.877 121.223 -0.434 0.000 2.329 218 L HA 0.646 5.004 4.340 0.029 0.000 0.279 218 L C 0.240 176.941 176.870 -0.283 0.000 1.014 218 L CA -0.346 54.285 54.840 -0.348 0.000 0.814 218 L CB 2.228 44.016 42.059 -0.453 0.000 1.257 218 L HN 0.821 nan 8.230 nan 0.000 0.424 219 T N -2.961 111.556 114.554 -0.061 0.000 2.930 219 T HA 0.404 4.772 4.350 0.029 0.000 0.290 219 T C 0.366 175.105 174.700 0.064 0.000 1.052 219 T CA 0.025 62.136 62.100 0.019 0.000 1.017 219 T CB 1.653 70.529 68.868 0.013 0.000 1.137 219 T HN 0.773 nan 8.240 nan 0.000 0.511 220 T N -1.668 112.931 114.554 0.075 0.000 3.852 220 T HA -0.150 4.218 4.350 0.029 0.000 0.361 220 T C 0.336 175.085 174.700 0.082 0.000 0.759 220 T CA 0.295 62.432 62.100 0.062 0.000 1.899 220 T CB -2.732 66.156 68.868 0.032 0.000 1.822 220 T HN 1.758 nan 8.240 nan 0.000 0.778 221 A N 0.805 123.702 122.820 0.129 0.000 2.366 221 A HA 0.599 4.937 4.320 0.029 0.000 0.272 221 A C 0.663 178.279 177.584 0.053 0.000 1.135 221 A CA -0.292 51.831 52.037 0.143 0.000 0.804 221 A CB 0.653 19.837 19.000 0.306 0.000 1.064 221 A HN 0.626 nan 8.150 nan 0.000 0.499 222 T N 3.630 118.221 114.554 0.062 0.000 2.743 222 T HA 0.552 4.919 4.350 0.029 0.000 0.292 222 T C -0.241 174.485 174.700 0.042 0.000 0.972 222 T CA 0.218 62.335 62.100 0.029 0.000 0.967 222 T CB 0.028 68.922 68.868 0.044 0.000 0.926 222 T HN 0.454 nan 8.240 nan 0.000 0.459 223 I N 2.262 122.830 120.570 -0.003 0.000 2.569 223 I HA 0.371 4.558 4.170 0.029 0.000 0.296 223 I C 0.140 176.273 176.117 0.028 0.000 1.028 223 I CA -0.827 60.493 61.300 0.033 0.000 1.082 223 I CB 2.406 40.417 38.000 0.019 0.000 1.264 223 I HN 0.433 nan 8.210 nan 0.000 0.429 224 T N 6.446 121.043 114.554 0.071 0.000 2.771 224 T HA 0.451 4.818 4.350 0.029 0.000 0.281 224 T C -0.640 174.118 174.700 0.097 0.000 0.982 224 T CA -0.370 61.771 62.100 0.069 0.000 0.978 224 T CB 0.993 69.906 68.868 0.075 0.000 0.930 224 T HN 0.223 nan 8.240 nan 0.000 0.447 225 L N 5.530 126.819 121.223 0.109 0.000 2.356 225 L HA 0.668 5.025 4.340 0.029 0.000 0.277 225 L C -1.542 175.473 176.870 0.241 0.000 0.996 225 L CA -0.746 54.196 54.840 0.171 0.000 0.822 225 L CB 1.242 43.402 42.059 0.167 0.000 1.256 225 L HN 0.633 nan 8.230 nan 0.000 0.413 226 L N 6.195 127.512 121.223 0.156 0.000 2.388 226 L HA 0.639 4.997 4.340 0.029 0.000 0.264 226 L C -2.381 174.349 176.870 -0.234 0.000 0.998 226 L CA -1.712 53.121 54.840 -0.012 0.000 0.817 226 L CB 2.863 44.899 42.059 -0.039 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.249 nan 4.420 nan 0.000 0.276 227 P C -1.395 175.720 177.300 -0.307 0.000 1.244 227 P CA 0.019 62.730 63.100 -0.649 0.000 0.801 227 P CB 0.844 31.940 31.700 -1.007 0.000 1.006 228 D N -1.725 118.547 120.400 -0.213 0.000 10.699 228 D HA -0.062 4.595 4.640 0.029 0.000 0.332 228 D C -0.850 175.398 176.300 -0.087 0.000 3.140 228 D CA 0.642 54.569 54.000 -0.121 0.000 2.729 228 D CB -1.168 39.573 40.800 -0.098 0.000 1.225 228 D HN 0.528 nan 8.370 nan 0.000 0.945 229 A N 2.001 124.800 122.820 -0.036 0.000 2.536 229 A HA 0.465 4.802 4.320 0.029 0.000 0.329 229 A C 1.131 178.687 177.584 -0.047 0.000 1.321 229 A CA -0.477 51.556 52.037 -0.006 0.000 0.804 229 A CB 0.439 19.526 19.000 0.145 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.140 121.302 120.200 -0.064 0.000 2.118 230 E HA -0.245 4.123 4.350 0.029 0.000 0.195 230 E C 1.908 178.458 176.600 -0.084 0.000 0.992 230 E CA 1.414 57.792 56.400 -0.037 0.000 0.804 230 E CB 0.004 29.702 29.700 -0.004 0.000 0.741 230 E HN 0.770 nan 8.360 nan 0.000 0.458 231 R N 0.251 120.589 120.500 -0.270 0.000 2.159 231 R HA -0.129 4.229 4.340 0.029 0.000 0.237 231 R C 0.444 176.121 176.300 -1.037 0.000 1.131 231 R CA 1.066 56.845 56.100 -0.535 0.000 0.982 231 R CB 0.059 29.860 30.300 -0.832 0.000 0.868 231 R HN 0.089 nan 8.270 nan 0.000 0.453 232 F N -0.780 119.014 119.950 -0.260 0.000 2.855 232 F HA 0.333 4.877 4.527 0.029 0.000 0.317 232 F C 0.633 176.292 175.800 -0.234 0.000 1.169 232 F CA -0.423 57.413 58.000 -0.273 0.000 1.299 232 F CB 1.166 40.151 39.000 -0.025 0.000 0.962 232 F HN -0.141 nan 8.300 nan 0.000 0.506 233 S N -0.062 115.472 115.700 -0.276 0.000 2.554 233 S HA 0.242 4.730 4.470 0.029 0.000 0.226 233 S C -0.079 174.448 174.600 -0.122 0.000 0.980 233 S CA -0.216 57.907 58.200 -0.128 0.000 0.939 233 S CB -0.201 62.991 63.200 -0.013 0.000 0.832 233 S HN 0.271 nan 8.310 nan 0.000 0.486 234 F N 0.125 120.027 119.950 -0.079 0.000 2.579 234 F HA 0.781 5.325 4.527 0.029 0.000 0.324 234 F C -3.343 172.364 175.800 -0.155 0.000 1.058 234 F CA -3.725 54.209 58.000 -0.111 0.000 0.944 234 F CB -0.481 38.480 39.000 -0.065 0.000 1.245 234 F HN -0.315 nan 8.300 nan 0.000 0.477 235 P HA 0.255 nan 4.420 nan 0.000 0.264 235 P C -1.071 176.329 177.300 0.166 0.000 1.193 235 P CA 0.064 63.170 63.100 0.010 0.000 0.763 235 P CB 0.477 32.246 31.700 0.115 0.000 0.810 236 R N 1.552 122.108 120.500 0.092 0.000 2.771 236 R HA 0.625 4.983 4.340 0.029 0.000 0.274 236 R C -1.428 174.910 176.300 0.064 0.000 0.987 236 R CA -1.108 55.051 56.100 0.097 0.000 0.908 236 R CB 2.072 32.382 30.300 0.017 0.000 1.213 236 R HN 0.134 nan 8.270 nan 0.000 0.468 237 V N 4.257 124.167 119.914 -0.005 0.000 2.357 237 V HA 0.470 4.607 4.120 0.029 0.000 0.284 237 V C -0.259 175.668 176.094 -0.277 0.000 1.018 237 V CA -0.438 61.811 62.300 -0.085 0.000 0.841 237 V CB 1.294 33.108 31.823 -0.014 0.000 0.991 237 V HN 0.537 nan 8.190 nan 0.000 0.437 238 I N 3.016 123.217 120.570 -0.614 0.000 2.693 238 I HA 0.453 4.640 4.170 0.029 0.000 0.303 238 I C 0.485 176.289 176.117 -0.521 0.000 1.025 238 I CA -0.525 60.326 61.300 -0.749 0.000 1.086 238 I CB 2.398 39.497 38.000 -1.500 0.000 1.268 238 I HN 0.409 nan 8.210 nan 0.000 0.440 239 T N 2.862 117.323 114.554 -0.155 0.000 2.913 239 T HA 0.187 4.554 4.350 0.029 0.000 0.297 239 T C 0.349 175.246 174.700 0.328 0.000 1.029 239 T CA -0.598 61.541 62.100 0.066 0.000 1.104 239 T CB 0.717 69.650 68.868 0.109 0.000 0.964 239 T HN 0.754 nan 8.240 nan 0.000 0.532 240 S N 1.746 117.645 115.700 0.330 0.000 2.600 240 S HA 0.384 4.871 4.470 0.029 0.000 0.265 240 S C 1.815 176.676 174.600 0.434 0.000 1.325 240 S CA -0.458 57.987 58.200 0.409 0.000 1.002 240 S CB 0.498 63.800 63.200 0.171 0.000 0.921 240 S HN 0.798 nan 8.310 nan 0.000 0.554 241 A N 1.283 124.362 122.820 0.432 0.000 1.948 241 A HA -0.175 4.162 4.320 0.029 0.000 0.220 241 A C 1.713 179.365 177.584 0.112 0.000 1.177 241 A CA 1.868 54.025 52.037 0.199 0.000 0.636 241 A CB -1.105 17.965 19.000 0.117 0.000 0.815 241 A HN 0.977 nan 8.150 nan 0.000 0.449 242 D N -2.276 118.200 120.400 0.126 0.000 2.340 242 D HA 0.256 4.913 4.640 0.029 0.000 0.220 242 D C 1.208 177.559 176.300 0.084 0.000 1.039 242 D CA 0.933 54.984 54.000 0.085 0.000 0.866 242 D CB -0.709 40.138 40.800 0.078 0.000 0.913 242 D HN 0.820 nan 8.370 nan 0.000 0.523 243 G N 0.107 108.972 108.800 0.108 0.000 2.189 243 G HA2 -0.358 3.620 3.960 0.029 0.000 0.267 243 G HA3 -0.358 3.620 3.960 0.029 0.000 0.267 243 G C 1.207 176.153 174.900 0.077 0.000 0.975 243 G CA 0.642 45.797 45.100 0.091 0.000 0.644 243 G HN 0.792 nan 8.290 nan 0.000 0.537 244 A N -1.550 121.320 122.820 0.083 0.000 2.067 244 A HA 0.544 4.881 4.320 0.029 0.000 0.217 244 A C 1.368 178.992 177.584 0.066 0.000 1.156 244 A CA 2.552 54.631 52.037 0.070 0.000 0.683 244 A CB 0.099 19.142 19.000 0.072 0.000 0.808 244 A HN 1.460 nan 8.150 nan 0.000 0.455 245 T N -2.408 112.189 114.554 0.073 0.000 2.648 245 T HA 0.520 4.887 4.350 0.029 0.000 0.304 245 T C -1.237 173.490 174.700 0.046 0.000 1.312 245 T CA 0.264 62.396 62.100 0.055 0.000 1.023 245 T CB 1.213 70.117 68.868 0.061 0.000 1.612 245 T HN 0.470 nan 8.240 nan 0.000 0.487 246 T N 0.563 115.133 114.554 0.026 0.000 2.876 246 T HA 0.760 5.127 4.350 0.029 0.000 0.289 246 T C -0.867 173.860 174.700 0.045 0.000 1.014 246 T CA -0.892 61.209 62.100 0.002 0.000 0.986 246 T CB 1.222 70.070 68.868 -0.034 0.000 1.021 246 T HN 0.751 nan 8.240 nan 0.000 0.458 247 W N 1.777 122.970 121.300 -0.179 0.000 2.655 247 W HA 0.694 5.372 4.660 0.029 0.000 0.358 247 W C -1.782 174.797 176.519 0.100 0.000 1.100 247 W CA -1.776 55.510 57.345 -0.098 0.000 1.195 247 W CB 0.585 29.893 29.460 -0.253 0.000 1.403 247 W HN 0.664 nan 8.180 nan 0.000 0.589 248 Y N 2.571 123.050 120.300 0.299 0.000 2.341 248 Y HA 0.530 5.097 4.550 0.029 0.000 0.337 248 Y C -1.762 174.399 175.900 0.434 0.000 1.014 248 Y CA -2.663 55.566 58.100 0.216 0.000 1.111 248 Y CB 0.991 39.570 38.460 0.198 0.000 1.194 248 Y HN 0.259 nan 8.280 nan 0.000 0.462 249 F N 7.075 126.828 119.950 -0.327 0.000 2.427 249 F HA 0.425 4.969 4.527 0.029 0.000 0.348 249 F C -1.087 174.335 175.800 -0.629 0.000 1.125 249 F CA -1.316 56.501 58.000 -0.306 0.000 0.989 249 F CB 0.929 39.727 39.000 -0.337 0.000 1.165 249 F HN 0.588 nan 8.300 nan 0.000 0.442 250 N N 7.731 125.965 118.700 -0.776 0.000 2.841 250 N HA 0.423 5.180 4.740 0.029 0.000 0.257 250 N C -3.113 171.900 175.510 -0.829 0.000 1.396 250 N CA -2.245 50.241 53.050 -0.940 0.000 0.823 250 N CB 1.028 38.884 38.487 -1.053 0.000 1.162 250 N HN 0.121 nan 8.380 nan 0.000 0.503 251 P HA 0.110 nan 4.420 nan 0.000 0.275 251 P C -0.884 176.254 177.300 -0.271 0.000 1.228 251 P CA -0.354 62.357 63.100 -0.648 0.000 0.786 251 P CB 1.511 32.751 31.700 -0.765 0.000 0.927 252 V N 4.361 124.224 119.914 -0.085 0.000 2.577 252 V HA 0.402 4.539 4.120 0.029 0.000 0.303 252 V C -0.913 175.227 176.094 0.077 0.000 1.042 252 V CA -0.977 61.336 62.300 0.022 0.000 0.872 252 V CB 1.281 33.158 31.823 0.091 0.000 0.998 252 V HN 0.252 nan 8.190 nan 0.000 0.423 253 I N 7.318 127.920 120.570 0.053 0.000 2.385 253 I HA 0.495 4.683 4.170 0.029 0.000 0.294 253 I C -0.202 175.959 176.117 0.073 0.000 0.988 253 I CA -0.302 61.036 61.300 0.062 0.000 1.265 253 I CB 1.315 39.333 38.000 0.029 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.487 126.759 121.223 0.081 0.000 2.301 254 L HA 0.534 4.892 4.340 0.029 0.000 0.264 254 L C 0.196 177.103 176.870 0.061 0.000 1.016 254 L CA -0.794 54.090 54.840 0.073 0.000 0.821 254 L CB 1.248 43.350 42.059 0.073 0.000 1.346 254 L HN 0.549 nan 8.230 nan 0.000 0.429 255 R N 1.027 121.559 120.500 0.053 0.000 2.491 255 R HA 0.368 4.725 4.340 0.029 0.000 0.283 255 R C -2.444 173.913 176.300 0.095 0.000 1.072 255 R CA -1.260 54.868 56.100 0.045 0.000 1.048 255 R CB -0.478 29.849 30.300 0.045 0.000 0.983 255 R HN 0.297 nan 8.270 nan 0.000 0.450 256 P HA -0.011 nan 4.420 nan 0.000 0.271 256 P C -1.158 176.278 177.300 0.226 0.000 1.220 256 P CA -0.175 63.047 63.100 0.204 0.000 0.768 256 P CB 0.788 32.588 31.700 0.166 0.000 0.848 257 N N 3.408 122.243 118.700 0.224 0.000 2.456 257 N HA 0.122 4.880 4.740 0.029 0.000 0.288 257 N C 0.026 175.639 175.510 0.171 0.000 1.059 257 N CA -0.257 52.895 53.050 0.169 0.000 0.946 257 N CB 0.032 38.590 38.487 0.118 0.000 1.150 257 N HN 0.219 nan 8.380 nan 0.000 0.479 258 N N 1.011 119.790 118.700 0.132 0.000 2.725 258 N HA -0.160 4.598 4.740 0.029 0.000 0.251 258 N C -1.132 174.458 175.510 0.133 0.000 1.031 258 N CA 0.408 53.519 53.050 0.102 0.000 0.720 258 N CB -1.268 37.257 38.487 0.064 0.000 0.930 258 N HN 0.290 nan 8.380 nan 0.000 0.543 259 V N 0.594 120.608 119.914 0.167 0.000 2.585 259 V HA 0.026 4.164 4.120 0.029 0.000 0.296 259 V C 0.864 177.016 176.094 0.095 0.000 1.035 259 V CA 0.578 62.992 62.300 0.190 0.000 1.084 259 V CB 0.886 32.847 31.823 0.231 0.000 0.953 259 V HN 0.157 nan 8.190 nan 0.000 0.483 260 E N 5.038 125.303 120.200 0.110 0.000 2.281 260 E HA 0.443 4.811 4.350 0.029 0.000 0.266 260 E C -1.409 175.219 176.600 0.046 0.000 0.893 260 E CA -0.697 55.737 56.400 0.058 0.000 0.798 260 E CB 2.113 31.833 29.700 0.034 0.000 1.245 260 E HN 0.400 nan 8.360 nan 0.000 0.410 261 I N 2.327 122.917 120.570 0.033 0.000 2.354 261 I HA 0.334 4.521 4.170 0.029 0.000 0.292 261 I C 0.038 176.073 176.117 -0.136 0.000 0.989 261 I CA -0.537 60.723 61.300 -0.067 0.000 1.188 261 I CB 1.265 39.247 38.000 -0.029 0.000 1.342 261 I HN 0.499 nan 8.210 nan 0.000 0.457 262 E N 5.406 125.437 120.200 -0.281 0.000 2.210 262 E HA 0.498 4.866 4.350 0.029 0.000 0.266 262 E C -1.533 174.803 176.600 -0.441 0.000 0.883 262 E CA -0.507 55.757 56.400 -0.227 0.000 0.761 262 E CB 2.222 31.855 29.700 -0.112 0.000 1.156 262 E HN 0.265 nan 8.360 nan 0.000 0.412 263 F N 3.041 122.964 119.950 -0.044 0.000 2.332 263 F HA 0.323 4.868 4.527 0.030 0.000 0.368 263 F C -0.486 175.352 175.800 0.063 0.000 1.110 263 F CA -0.698 57.257 58.000 -0.075 0.000 1.087 263 F CB 0.489 39.337 39.000 -0.254 0.000 1.235 263 F HN 0.179 nan 8.300 nan 0.000 0.470 264 L N 4.087 125.443 121.223 0.222 0.000 2.334 264 L HA 0.658 5.016 4.340 0.029 0.000 0.272 264 L C -0.928 176.078 176.870 0.228 0.000 1.020 264 L CA -0.875 54.072 54.840 0.178 0.000 0.812 264 L CB 1.596 43.709 42.059 0.088 0.000 1.264 264 L HN 0.426 nan 8.230 nan 0.000 0.439 265 L N 2.808 124.125 121.223 0.157 0.000 2.404 265 L HA 0.535 4.893 4.340 0.029 0.000 0.272 265 L C -0.446 176.471 176.870 0.078 0.000 0.980 265 L CA -0.032 54.885 54.840 0.130 0.000 0.836 265 L CB 0.983 43.116 42.059 0.124 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.265 123.003 118.700 0.062 0.000 2.727 266 N HA -0.223 4.535 4.740 0.029 0.000 0.249 266 N C 0.993 176.523 175.510 0.032 0.000 1.048 266 N CA 1.330 54.403 53.050 0.039 0.000 0.714 266 N CB -1.239 37.266 38.487 0.029 0.000 0.959 266 N HN 1.296 nan 8.380 nan 0.000 0.544 267 G N -1.675 107.147 108.800 0.036 0.000 2.234 267 G HA2 -0.335 3.643 3.960 0.029 0.000 0.260 267 G HA3 -0.335 3.643 3.960 0.029 0.000 0.260 267 G C -0.127 174.787 174.900 0.024 0.000 0.987 267 G CA 0.506 45.619 45.100 0.022 0.000 0.625 267 G HN 0.442 nan 8.290 nan 0.000 0.532 268 Q N 0.211 120.032 119.800 0.035 0.000 2.243 268 Q HA 0.577 4.934 4.340 0.029 0.000 0.252 268 Q C 0.681 176.710 176.000 0.047 0.000 0.909 268 Q CA -0.605 55.218 55.803 0.033 0.000 0.922 268 Q CB 1.473 30.231 28.738 0.033 0.000 1.215 268 Q HN 0.502 nan 8.270 nan 0.000 0.427 269 I N 3.656 124.245 120.570 0.031 0.000 2.505 269 I HA -0.083 4.104 4.170 0.029 0.000 0.287 269 I C 1.047 177.193 176.117 0.048 0.000 1.104 269 I CA -0.039 61.282 61.300 0.035 0.000 1.387 269 I CB 0.430 38.433 38.000 0.004 0.000 1.404 269 I HN 0.507 nan 8.210 nan 0.000 0.528 270 I N 5.058 125.683 120.570 0.092 0.000 2.810 270 I HA 0.093 4.281 4.170 0.029 0.000 0.262 270 I C 0.473 176.626 176.117 0.061 0.000 1.131 270 I CA 0.727 62.082 61.300 0.092 0.000 1.453 270 I CB -0.622 37.469 38.000 0.152 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.472 118.286 118.700 0.097 0.000 2.225 271 N HA 0.430 5.188 4.740 0.029 0.000 0.298 271 N C -0.714 174.779 175.510 -0.028 0.000 1.076 271 N CA -0.205 52.844 53.050 -0.003 0.000 0.792 271 N CB 2.622 41.157 38.487 0.080 0.000 1.498 271 N HN -0.117 nan 8.380 nan 0.000 0.474 272 T N 0.999 115.363 114.554 -0.318 0.000 2.952 272 T HA 0.562 4.929 4.350 0.029 0.000 0.305 272 T C -1.998 172.387 174.700 -0.524 0.000 1.064 272 T CA -0.375 61.574 62.100 -0.252 0.000 1.008 272 T CB 0.352 69.142 68.868 -0.130 0.000 1.078 272 T HN 0.332 nan 8.240 nan 0.000 0.459 273 Y N 2.462 122.788 120.300 0.042 0.000 2.373 273 Y HA 0.563 5.130 4.550 0.029 0.000 0.336 273 Y C -0.048 175.827 175.900 -0.042 0.000 0.979 273 Y CA -0.932 57.171 58.100 0.005 0.000 1.080 273 Y CB 2.293 40.771 38.460 0.030 0.000 1.190 273 Y HN 0.484 nan 8.280 nan 0.000 0.446 274 Q N 2.179 122.022 119.800 0.070 0.000 2.372 274 Q HA 0.633 4.990 4.340 0.029 0.000 0.259 274 Q C 0.125 176.082 176.000 -0.071 0.000 0.993 274 Q CA 0.111 55.915 55.803 0.002 0.000 0.854 274 Q CB 1.484 30.220 28.738 -0.003 0.000 1.231 274 Q HN 0.824 nan 8.270 nan 0.000 0.462 275 A N 3.142 125.864 122.820 -0.163 0.000 2.799 275 A HA -0.276 4.061 4.320 0.029 0.000 0.287 275 A C 0.083 177.268 177.584 -0.664 0.000 1.484 275 A CA 1.311 53.108 52.037 -0.401 0.000 0.813 275 A CB -1.348 17.569 19.000 -0.138 0.000 1.009 275 A HN 0.592 nan 8.150 nan 0.000 0.545 276 R N -0.309 119.850 120.500 -0.567 0.000 2.239 276 R HA 0.605 4.962 4.340 0.029 0.000 0.332 276 R C -0.895 175.091 176.300 -0.524 0.000 0.988 276 R CA -0.482 55.367 56.100 -0.419 0.000 0.859 276 R CB 0.192 30.415 30.300 -0.129 0.000 1.148 276 R HN 0.246 nan 8.270 nan 0.000 0.482 277 F N 2.723 122.679 119.950 0.009 0.000 2.432 277 F HA 0.710 5.254 4.527 0.029 0.000 0.329 277 F C 1.318 177.108 175.800 -0.016 0.000 1.076 277 F CA 0.292 58.290 58.000 -0.004 0.000 1.018 277 F CB 1.939 40.943 39.000 0.007 0.000 1.201 277 F HN 0.796 nan 8.300 nan 0.000 0.489 278 G N 0.799 109.698 108.800 0.166 0.000 2.358 278 G HA2 -0.040 3.937 3.960 0.029 0.000 0.198 278 G HA3 -0.040 3.937 3.960 0.029 0.000 0.198 278 G C -1.042 173.870 174.900 0.021 0.000 1.220 278 G CA -0.822 44.324 45.100 0.077 0.000 1.187 278 G HN 0.635 nan 8.290 nan 0.000 0.544 279 T N 1.833 116.379 114.554 -0.013 0.000 2.749 279 T HA 0.620 4.987 4.350 0.029 0.000 0.287 279 T C 0.401 175.026 174.700 -0.125 0.000 0.970 279 T CA 0.464 62.537 62.100 -0.044 0.000 0.980 279 T CB 0.472 69.330 68.868 -0.017 0.000 0.924 279 T HN 1.072 nan 8.240 nan 0.000 0.456 280 I N 0.251 120.700 120.570 -0.202 0.000 2.828 280 I HA 0.666 4.854 4.170 0.029 0.000 0.302 280 I C -1.280 174.670 176.117 -0.278 0.000 1.101 280 I CA -1.502 59.558 61.300 -0.401 0.000 1.031 280 I CB 1.904 39.352 38.000 -0.919 0.000 1.231 280 I HN 0.265 nan 8.210 nan 0.000 0.427 281 I N 3.551 124.006 120.570 -0.192 0.000 2.354 281 I HA 0.546 4.734 4.170 0.029 0.000 0.292 281 I C 0.281 176.324 176.117 -0.125 0.000 0.989 281 I CA -0.662 60.578 61.300 -0.099 0.000 1.188 281 I CB 1.432 39.431 38.000 -0.001 0.000 1.342 281 I HN 0.808 nan 8.210 nan 0.000 0.457 282 A N 7.014 129.651 122.820 -0.305 0.000 2.293 282 A HA 0.503 4.841 4.320 0.029 0.000 0.312 282 A C 1.054 178.636 177.584 -0.004 0.000 1.309 282 A CA -0.713 51.037 52.037 -0.479 0.000 0.839 282 A CB 0.448 18.524 19.000 -1.540 0.000 1.155 282 A HN 0.819 nan 8.150 nan 0.000 0.501 283 R N 1.959 122.502 120.500 0.072 0.000 2.161 283 R HA 0.125 4.482 4.340 0.029 0.000 0.213 283 R C 0.203 176.601 176.300 0.164 0.000 1.055 283 R CA 1.230 57.396 56.100 0.111 0.000 0.996 283 R CB 0.166 30.508 30.300 0.071 0.000 0.901 283 R HN 0.618 nan 8.270 nan 0.000 0.456 284 N N -0.089 118.766 118.700 0.259 0.000 2.905 284 N HA 0.225 4.983 4.740 0.029 0.000 0.255 284 N C -1.886 173.822 175.510 0.330 0.000 1.199 284 N CA -0.786 52.381 53.050 0.196 0.000 0.911 284 N CB 1.112 39.666 38.487 0.113 0.000 1.550 284 N HN 0.164 nan 8.380 nan 0.000 0.599 285 F N 1.604 121.624 119.950 0.118 0.000 2.678 285 F HA 0.502 5.047 4.527 0.029 0.000 0.308 285 F C -0.883 175.009 175.800 0.154 0.000 1.118 285 F CA -0.918 57.181 58.000 0.164 0.000 0.959 285 F CB 0.992 40.165 39.000 0.288 0.000 1.305 285 F HN 0.162 nan 8.300 nan 0.000 0.443 286 D N -1.097 119.417 120.400 0.190 0.000 2.500 286 D HA 0.287 4.945 4.640 0.029 0.000 0.217 286 D C -0.322 176.114 176.300 0.227 0.000 1.159 286 D CA -0.043 54.017 54.000 0.100 0.000 0.828 286 D CB 0.796 41.632 40.800 0.061 0.000 1.039 286 D HN 0.519 nan 8.370 nan 0.000 0.512 287 T N 0.324 115.104 114.554 0.377 0.000 2.956 287 T HA 0.526 4.894 4.350 0.029 0.000 0.312 287 T C -0.803 174.058 174.700 0.268 0.000 1.151 287 T CA -0.574 61.688 62.100 0.270 0.000 1.024 287 T CB 1.957 70.898 68.868 0.122 0.000 1.140 287 T HN -0.004 nan 8.240 nan 0.000 0.473 288 I N 2.178 122.815 120.570 0.111 0.000 2.465 288 I HA 0.577 4.764 4.170 0.029 0.000 0.291 288 I C -0.058 175.949 176.117 -0.184 0.000 1.014 288 I CA -0.873 60.345 61.300 -0.137 0.000 1.093 288 I CB 1.990 39.931 38.000 -0.097 0.000 1.267 288 I HN 0.267 nan 8.210 nan 0.000 0.431 289 R N 6.606 126.961 120.500 -0.242 0.000 2.451 289 R HA 0.603 4.960 4.340 0.029 0.000 0.307 289 R C -2.060 174.170 176.300 -0.117 0.000 0.965 289 R CA -0.744 55.263 56.100 -0.155 0.000 0.865 289 R CB 1.331 31.562 30.300 -0.115 0.000 1.174 289 R HN 0.495 nan 8.270 nan 0.000 0.455 290 L N 2.941 124.162 121.223 -0.003 0.000 2.280 290 L HA 0.431 4.789 4.340 0.029 0.000 0.287 290 L C -0.390 176.642 176.870 0.270 0.000 1.023 290 L CA -0.173 54.746 54.840 0.132 0.000 0.819 290 L CB 1.966 44.142 42.059 0.195 0.000 1.212 290 L HN 0.506 nan 8.230 nan 0.000 0.420 291 S N 3.623 119.468 115.700 0.241 0.000 2.473 291 S HA 0.898 5.385 4.470 0.029 0.000 0.307 291 S C -0.802 174.000 174.600 0.338 0.000 1.094 291 S CA -0.529 57.775 58.200 0.174 0.000 1.070 291 S CB 1.216 64.443 63.200 0.045 0.000 1.019 291 S HN 0.408 nan 8.310 nan 0.000 0.480 292 F N -0.186 119.837 119.950 0.122 0.000 2.693 292 F HA 0.728 5.272 4.527 0.029 0.000 0.309 292 F C -1.040 174.883 175.800 0.204 0.000 1.129 292 F CA -1.146 56.947 58.000 0.154 0.000 0.948 292 F CB 1.029 40.131 39.000 0.170 0.000 1.315 292 F HN 0.392 nan 8.300 nan 0.000 0.447 293 Q N 1.321 121.286 119.800 0.274 0.000 2.451 293 Q HA 0.705 5.062 4.340 0.029 0.000 0.281 293 Q C -1.931 174.232 176.000 0.270 0.000 1.099 293 Q CA -1.328 54.566 55.803 0.152 0.000 0.806 293 Q CB 3.338 32.095 28.738 0.032 0.000 1.419 293 Q HN 0.778 nan 8.270 nan 0.000 0.427 294 L N 1.611 122.965 121.223 0.217 0.000 2.305 294 L HA 0.593 4.950 4.340 0.029 0.000 0.284 294 L C -1.344 175.560 176.870 0.057 0.000 1.013 294 L CA -0.142 54.822 54.840 0.207 0.000 0.819 294 L CB 1.332 43.577 42.059 0.309 0.000 1.227 294 L HN 0.729 nan 8.230 nan 0.000 0.417 295 M N 5.339 124.961 119.600 0.036 0.000 2.167 295 M HA 0.465 4.963 4.480 0.029 0.000 0.333 295 M C -0.402 175.870 176.300 -0.045 0.000 1.030 295 M CA -0.712 54.582 55.300 -0.010 0.000 0.963 295 M CB 1.149 33.753 32.600 0.008 0.000 1.589 295 M HN 0.797 nan 8.290 nan 0.000 0.431 296 R N 5.851 126.302 120.500 -0.083 0.000 2.502 296 R HA 0.203 4.560 4.340 0.029 0.000 0.292 296 R C -2.385 173.871 176.300 -0.073 0.000 0.998 296 R CA -0.919 55.101 56.100 -0.133 0.000 1.056 296 R CB 0.146 30.369 30.300 -0.128 0.000 0.939 296 R HN 0.380 nan 8.270 nan 0.000 0.411 297 P HA -0.000 nan 4.420 nan 0.000 0.262 297 P C -2.034 175.272 177.300 0.009 0.000 1.199 297 P CA -0.891 62.207 63.100 -0.004 0.000 0.763 297 P CB 0.624 32.344 31.700 0.034 0.000 0.790 298 P HA -0.110 nan 4.420 nan 0.000 0.221 298 P C -0.152 177.164 177.300 0.027 0.000 1.150 298 P CA 1.390 64.499 63.100 0.016 0.000 0.800 298 P CB 0.504 32.212 31.700 0.013 0.000 0.787 299 N N 0.258 118.977 118.700 0.032 0.000 2.346 299 N HA 0.416 5.174 4.740 0.029 0.000 0.289 299 N C -0.555 174.984 175.510 0.048 0.000 1.027 299 N CA -0.308 52.764 53.050 0.036 0.000 0.864 299 N CB 1.924 40.429 38.487 0.029 0.000 1.370 299 N HN -0.012 nan 8.380 nan 0.000 0.481 300 M N 0.907 120.539 119.600 0.053 0.000 2.327 300 M HA 0.255 4.753 4.480 0.029 0.000 0.298 300 M C 0.307 176.632 176.300 0.043 0.000 1.065 300 M CA -0.799 54.540 55.300 0.065 0.000 0.916 300 M CB 2.235 34.896 32.600 0.101 0.000 1.630 300 M HN 0.446 nan 8.290 nan 0.000 0.442 301 T N -0.646 113.926 114.554 0.031 0.000 2.813 301 T HA 0.259 4.627 4.350 0.029 0.000 0.297 301 T C -2.122 172.582 174.700 0.006 0.000 1.036 301 T CA -1.245 60.864 62.100 0.015 0.000 1.044 301 T CB 0.280 69.152 68.868 0.006 0.000 0.993 301 T HN 0.357 nan 8.240 nan 0.000 0.535 302 P HA -0.134 nan 4.420 nan 0.000 0.216 302 P C 1.757 179.034 177.300 -0.038 0.000 1.157 302 P CA 1.791 64.884 63.100 -0.012 0.000 0.880 302 P CB -0.381 31.312 31.700 -0.012 0.000 0.791 303 A N -0.914 121.877 122.820 -0.048 0.000 1.940 303 A HA -0.177 4.161 4.320 0.029 0.000 0.219 303 A C 2.308 179.812 177.584 -0.133 0.000 1.176 303 A CA 1.997 53.982 52.037 -0.086 0.000 0.631 303 A CB -1.658 17.298 19.000 -0.073 0.000 0.814 303 A HN 0.070 nan 8.150 nan 0.000 0.446 304 V N -0.476 119.386 119.914 -0.086 0.000 2.346 304 V HA -0.137 4.001 4.120 0.029 0.000 0.244 304 V C 3.029 179.060 176.094 -0.106 0.000 1.037 304 V CA 1.574 63.819 62.300 -0.092 0.000 1.029 304 V CB -1.255 30.595 31.823 0.045 0.000 0.663 304 V HN 0.595 nan 8.190 nan 0.000 0.454 305 A N 0.456 123.267 122.820 -0.014 0.000 1.948 305 A HA -0.218 4.119 4.320 0.029 0.000 0.220 305 A C 2.368 179.933 177.584 -0.032 0.000 1.177 305 A CA 2.288 54.343 52.037 0.029 0.000 0.636 305 A CB -0.809 18.213 19.000 0.036 0.000 0.815 305 A HN 0.609 nan 8.150 nan 0.000 0.449 306 A N -0.677 122.084 122.820 -0.099 0.000 2.070 306 A HA 0.075 4.413 4.320 0.029 0.000 0.220 306 A C 2.016 179.477 177.584 -0.205 0.000 1.159 306 A CA 1.343 53.313 52.037 -0.112 0.000 0.656 306 A CB -0.491 18.443 19.000 -0.111 0.000 0.800 306 A HN 0.510 nan 8.150 nan 0.000 0.453 307 L N -2.277 118.667 121.223 -0.465 0.000 2.270 307 L HA 0.100 4.457 4.340 0.029 0.000 0.210 307 L C -0.109 176.395 176.870 -0.610 0.000 1.104 307 L CA 0.269 54.650 54.840 -0.765 0.000 0.804 307 L CB -0.065 41.149 42.059 -1.408 0.000 0.937 307 L HN 0.315 nan 8.230 nan 0.000 0.450 308 F N 1.285 121.273 119.950 0.063 0.000 2.449 308 F HA 0.395 4.939 4.527 0.029 0.000 0.344 308 F C -1.946 173.929 175.800 0.124 0.000 1.180 308 F CA -3.390 54.663 58.000 0.089 0.000 1.209 308 F CB -0.451 38.570 39.000 0.034 0.000 1.440 308 F HN -0.150 nan 8.300 nan 0.000 0.526 309 P HA 0.195 nan 4.420 nan 0.000 0.274 309 P C -0.089 177.409 177.300 0.330 0.000 1.256 309 P CA -0.172 63.093 63.100 0.274 0.000 0.795 309 P CB 1.397 33.247 31.700 0.251 0.000 1.038 310 N N -0.912 117.928 118.700 0.234 0.000 2.446 310 N HA 0.138 4.895 4.740 0.029 0.000 0.179 310 N C 0.456 176.121 175.510 0.258 0.000 1.054 310 N CA 0.339 53.522 53.050 0.221 0.000 0.905 310 N CB 0.053 38.621 38.487 0.136 0.000 0.973 310 N HN 0.486 nan 8.380 nan 0.000 0.448 311 A N -0.009 122.936 122.820 0.209 0.000 2.469 311 A HA 0.420 4.757 4.320 0.029 0.000 0.299 311 A C -0.720 176.746 177.584 -0.196 0.000 1.098 311 A CA -0.751 51.315 52.037 0.048 0.000 0.737 311 A CB 1.189 20.196 19.000 0.011 0.000 1.312 311 A HN 0.032 nan 8.150 nan 0.000 0.414 312 Q N 1.250 120.702 119.800 -0.580 0.000 2.524 312 Q HA 0.291 4.649 4.340 0.029 0.000 0.246 312 Q C -1.865 173.964 176.000 -0.285 0.000 1.063 312 Q CA -1.140 54.185 55.803 -0.797 0.000 0.945 312 Q CB 0.011 28.361 28.738 -0.646 0.000 1.292 312 Q HN 0.601 nan 8.270 nan 0.000 0.518 313 P HA 0.098 nan 4.420 nan 0.000 0.275 313 P C -1.265 176.020 177.300 -0.024 0.000 1.227 313 P CA 0.078 63.096 63.100 -0.137 0.000 0.781 313 P CB 0.405 32.107 31.700 0.003 0.000 0.906 314 F N 1.477 121.549 119.950 0.203 0.000 2.350 314 F HA 0.234 4.778 4.527 0.029 0.000 0.365 314 F C 1.555 177.491 175.800 0.225 0.000 1.122 314 F CA -0.382 57.766 58.000 0.247 0.000 1.139 314 F CB 0.772 39.971 39.000 0.332 0.000 1.220 314 F HN 0.374 nan 8.300 nan 0.000 0.499 315 E N 1.382 121.715 120.200 0.222 0.000 2.431 315 E HA 0.053 4.421 4.350 0.029 0.000 0.200 315 E C -0.104 176.053 176.600 -0.738 0.000 0.995 315 E CA 0.303 56.612 56.400 -0.151 0.000 0.915 315 E CB 0.422 30.021 29.700 -0.168 0.000 0.930 315 E HN 0.465 nan 8.360 nan 0.000 0.496 316 H N 0.444 119.348 119.070 -0.277 0.000 2.589 316 H HA 0.282 4.856 4.556 0.029 0.000 0.335 316 H C -0.842 174.361 175.328 -0.208 0.000 1.019 316 H CA -0.440 55.375 56.048 -0.389 0.000 1.213 316 H CB 0.804 30.406 29.762 -0.267 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.202 120.208 119.070 -0.107 0.000 2.641 317 H HA 0.371 4.944 4.556 0.029 0.000 0.295 317 H C 0.231 175.634 175.328 0.125 0.000 1.070 317 H CA -0.836 55.156 56.048 -0.093 0.000 1.257 317 H CB 0.885 30.347 29.762 -0.501 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.909 126.932 122.820 0.338 0.000 2.548 318 A HA 0.184 4.521 4.320 0.029 0.000 0.247 318 A C 0.146 177.905 177.584 0.293 0.000 1.067 318 A CA 0.283 52.463 52.037 0.240 0.000 0.757 318 A CB -0.084 18.928 19.000 0.019 0.000 0.996 318 A HN 0.708 nan 8.150 nan 0.000 0.504 319 T N 2.015 116.712 114.554 0.239 0.000 2.916 319 T HA 0.571 4.938 4.350 0.029 0.000 0.298 319 T C -0.382 174.423 174.700 0.176 0.000 1.031 319 T CA -0.186 62.070 62.100 0.261 0.000 0.993 319 T CB 1.444 70.491 68.868 0.299 0.000 1.045 319 T HN 1.345 nan 8.240 nan 0.000 0.454 320 V N 0.032 120.044 119.914 0.164 0.000 2.823 320 V HA 1.106 5.243 4.120 0.029 0.000 0.312 320 V C -0.016 176.110 176.094 0.053 0.000 1.072 320 V CA -0.600 61.789 62.300 0.148 0.000 0.937 320 V CB 1.596 33.591 31.823 0.287 0.000 1.013 320 V HN 1.125 nan 8.190 nan 0.000 0.430 321 G N 1.950 110.688 108.800 -0.103 0.000 2.687 321 G HA2 0.776 4.754 3.960 0.029 0.000 0.291 321 G HA3 0.776 4.754 3.960 0.029 0.000 0.291 321 G C -1.889 172.782 174.900 -0.382 0.000 1.420 321 G CA -0.922 44.003 45.100 -0.290 0.000 0.796 321 G HN 0.898 nan 8.290 nan 0.000 0.485 322 L N -0.514 120.483 121.223 -0.377 0.000 2.465 322 L HA 0.692 5.049 4.340 0.029 0.000 0.257 322 L C -0.685 176.123 176.870 -0.104 0.000 0.988 322 L CA -0.798 53.898 54.840 -0.239 0.000 0.827 322 L CB 2.936 44.824 42.059 -0.285 0.000 1.397 322 L HN 0.538 nan 8.230 nan 0.000 0.410 323 T N 2.714 117.246 114.554 -0.036 0.000 2.881 323 T HA 0.611 4.979 4.350 0.029 0.000 0.290 323 T C -1.146 173.593 174.700 0.066 0.000 1.000 323 T CA -0.351 61.759 62.100 0.017 0.000 0.978 323 T CB 1.813 70.685 68.868 0.006 0.000 0.997 323 T HN 0.387 nan 8.240 nan 0.000 0.443 324 L N 3.848 125.130 121.223 0.099 0.000 2.409 324 L HA 0.706 5.064 4.340 0.029 0.000 0.272 324 L C -1.054 175.925 176.870 0.183 0.000 0.980 324 L CA -0.669 54.258 54.840 0.146 0.000 0.826 324 L CB 1.183 43.337 42.059 0.159 0.000 1.268 324 L HN 0.532 nan 8.230 nan 0.000 0.407 325 R N 5.946 126.552 120.500 0.177 0.000 2.532 325 R HA 0.514 4.871 4.340 0.029 0.000 0.297 325 R C -1.164 175.247 176.300 0.184 0.000 0.984 325 R CA -0.754 55.456 56.100 0.184 0.000 0.884 325 R CB 2.282 32.660 30.300 0.130 0.000 1.182 325 R HN 0.594 nan 8.270 nan 0.000 0.442 326 I N 3.791 124.487 120.570 0.210 0.000 2.294 326 I HA 0.020 4.207 4.170 0.029 0.000 0.295 326 I C 1.251 177.446 176.117 0.130 0.000 1.098 326 I CA -0.137 61.274 61.300 0.186 0.000 1.277 326 I CB 0.875 39.003 38.000 0.214 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.763 124.042 120.200 0.132 0.000 2.047 327 E HA -0.064 4.303 4.350 0.029 0.000 0.191 327 E C 0.597 177.326 176.600 0.214 0.000 0.987 327 E CA 0.871 57.365 56.400 0.157 0.000 0.799 327 E CB 0.076 29.874 29.700 0.162 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.177 114.632 115.700 0.183 0.000 2.570 328 S HA 0.809 5.297 4.470 0.029 0.000 0.270 328 S C -0.799 173.899 174.600 0.163 0.000 1.149 328 S CA -0.394 57.923 58.200 0.194 0.000 0.837 328 S CB 2.643 65.943 63.200 0.167 0.000 1.124 328 S HN 0.279 nan 8.310 nan 0.000 0.465 329 A N 0.525 123.449 122.820 0.174 0.000 2.566 329 A HA 0.748 5.086 4.320 0.029 0.000 0.290 329 A C -1.713 175.955 177.584 0.140 0.000 1.071 329 A CA -0.700 51.429 52.037 0.155 0.000 0.658 329 A CB 0.808 19.913 19.000 0.176 0.000 1.285 329 A HN 1.346 nan 8.150 nan 0.000 0.427 330 V N -0.228 119.742 119.914 0.094 0.000 2.628 330 V HA 0.656 4.794 4.120 0.029 0.000 0.306 330 V C -0.341 175.822 176.094 0.115 0.000 1.045 330 V CA -0.462 61.864 62.300 0.044 0.000 0.905 330 V CB 1.337 33.152 31.823 -0.014 0.000 0.997 330 V HN 1.262 nan 8.190 nan 0.000 0.436 331 C N 2.946 122.363 119.300 0.194 0.000 2.626 331 C HA 0.463 4.941 4.460 0.029 0.000 0.310 331 C C 1.369 176.530 174.990 0.286 0.000 1.191 331 C CA -0.348 58.832 59.018 0.271 0.000 1.517 331 C CB 1.755 29.765 27.740 0.450 0.000 2.102 331 C HN 1.080 nan 8.230 nan 0.000 0.479 332 E N 1.126 121.445 120.200 0.200 0.000 2.358 332 E HA 0.046 4.413 4.350 0.029 0.000 0.195 332 E C 0.306 177.102 176.600 0.328 0.000 1.010 332 E CA 0.594 57.105 56.400 0.185 0.000 0.856 332 E CB 0.358 30.105 29.700 0.078 0.000 0.795 332 E HN 0.684 nan 8.360 nan 0.000 0.504 333 S N 0.140 116.040 115.700 0.334 0.000 2.537 333 S HA 0.289 4.777 4.470 0.029 0.000 0.301 333 S C -0.358 174.415 174.600 0.289 0.000 1.092 333 S CA -0.939 57.428 58.200 0.279 0.000 1.048 333 S CB 1.951 65.257 63.200 0.178 0.000 1.053 333 S HN 0.163 nan 8.310 nan 0.000 0.501 334 V N 1.774 121.709 119.914 0.035 0.000 2.843 334 V HA 0.550 4.687 4.120 0.029 0.000 0.305 334 V C -0.399 175.801 176.094 0.176 0.000 1.065 334 V CA -0.036 62.233 62.300 -0.050 0.000 1.116 334 V CB -0.434 31.315 31.823 -0.123 0.000 0.968 334 V HN 0.726 nan 8.190 nan 0.000 0.487 335 L N 2.300 123.521 121.223 -0.003 0.000 2.479 335 L HA 0.818 5.176 4.340 0.029 0.000 0.255 335 L C 0.142 176.702 176.870 -0.517 0.000 1.026 335 L CA -0.730 53.967 54.840 -0.237 0.000 0.842 335 L CB 2.068 43.794 42.059 -0.555 0.000 1.444 335 L HN 0.956 nan 8.230 nan 0.000 0.409 336 A N 0.605 122.902 122.820 -0.871 0.000 2.322 336 A HA 0.643 4.981 4.320 0.029 0.000 0.269 336 A C -0.987 176.177 177.584 -0.701 0.000 1.094 336 A CA -0.077 51.419 52.037 -0.902 0.000 0.807 336 A CB 0.477 18.556 19.000 -1.535 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.042 119.093 120.400 -0.443 0.000 2.812 337 D HA 0.491 5.148 4.640 0.029 0.000 0.318 337 D C 0.167 176.362 176.300 -0.174 0.000 1.234 337 D CA 0.155 54.000 54.000 -0.259 0.000 0.989 337 D CB 0.978 41.745 40.800 -0.056 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.681 122.069 122.820 -0.117 0.000 2.251 338 A HA 0.287 4.625 4.320 0.029 0.000 0.209 338 A C 1.235 178.823 177.584 0.007 0.000 1.187 338 A CA 0.748 52.730 52.037 -0.091 0.000 0.823 338 A CB -0.352 18.549 19.000 -0.165 0.000 0.846 338 A HN 0.363 nan 8.150 nan 0.000 0.486 339 S N -0.834 114.896 115.700 0.051 0.000 2.741 339 S HA 0.118 4.605 4.470 0.029 0.000 0.245 339 S C 0.424 175.035 174.600 0.018 0.000 1.083 339 S CA -0.339 57.906 58.200 0.076 0.000 0.873 339 S CB 0.202 63.495 63.200 0.154 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 2.033 122.239 120.200 0.011 0.000 2.354 340 E HA 0.165 4.532 4.350 0.029 0.000 0.269 340 E C 0.426 176.931 176.600 -0.158 0.000 1.036 340 E CA 0.185 56.556 56.400 -0.048 0.000 0.876 340 E CB 0.754 30.459 29.700 0.009 0.000 1.009 340 E HN 0.364 nan 8.360 nan 0.000 0.416 341 T N -0.131 114.310 114.554 -0.188 0.000 3.086 341 T HA 0.040 4.407 4.350 0.029 0.000 0.250 341 T C 1.393 175.893 174.700 -0.333 0.000 1.074 341 T CA -0.130 61.839 62.100 -0.219 0.000 0.988 341 T CB 0.049 68.823 68.868 -0.157 0.000 0.988 341 T HN 0.214 nan 8.240 nan 0.000 0.530 342 M N 1.252 120.550 119.600 -0.504 0.000 2.082 342 M HA 0.044 4.542 4.480 0.029 0.000 0.258 342 M C 1.974 177.787 176.300 -0.812 0.000 1.071 342 M CA 1.454 56.272 55.300 -0.803 0.000 1.103 342 M CB -1.099 30.667 32.600 -1.390 0.000 1.307 342 M HN 0.354 nan 8.290 nan 0.000 0.409 343 L N 0.039 120.744 121.223 -0.864 0.000 2.013 343 L HA -0.163 4.195 4.340 0.029 0.000 0.212 343 L C 2.338 179.079 176.870 -0.215 0.000 1.073 343 L CA 2.348 56.970 54.840 -0.364 0.000 0.753 343 L CB -1.155 40.737 42.059 -0.278 0.000 0.890 343 L HN 0.299 nan 8.230 nan 0.000 0.432 344 A N -0.574 122.106 122.820 -0.235 0.000 1.933 344 A HA -0.221 4.116 4.320 0.029 0.000 0.218 344 A C 2.122 179.628 177.584 -0.130 0.000 1.175 344 A CA 1.872 53.817 52.037 -0.154 0.000 0.628 344 A CB -0.797 18.116 19.000 -0.145 0.000 0.814 344 A HN 0.656 nan 8.150 nan 0.000 0.444 345 N N 0.159 118.761 118.700 -0.165 0.000 2.058 345 N HA -0.121 4.637 4.740 0.029 0.000 0.191 345 N C 1.821 177.286 175.510 -0.075 0.000 1.037 345 N CA 1.726 54.702 53.050 -0.122 0.000 0.848 345 N CB -0.541 37.854 38.487 -0.154 0.000 1.021 345 N HN 0.267 nan 8.380 nan 0.000 0.422 346 V N 1.417 121.285 119.914 -0.075 0.000 2.295 346 V HA -0.203 3.934 4.120 0.029 0.000 0.246 346 V C 2.278 178.369 176.094 -0.004 0.000 1.049 346 V CA 1.847 64.143 62.300 -0.008 0.000 1.024 346 V CB -1.022 30.830 31.823 0.049 0.000 0.648 346 V HN 0.352 nan 8.190 nan 0.000 0.447 347 T N -0.372 114.165 114.554 -0.027 0.000 2.746 347 T HA -0.172 4.195 4.350 0.029 0.000 0.267 347 T C 2.130 176.821 174.700 -0.014 0.000 1.039 347 T CA 1.810 63.898 62.100 -0.019 0.000 1.142 347 T CB -0.255 68.597 68.868 -0.027 0.000 0.866 347 T HN 0.481 nan 8.240 nan 0.000 0.444 348 S N 0.790 116.471 115.700 -0.031 0.000 2.368 348 S HA -0.056 4.431 4.470 0.029 0.000 0.224 348 S C 2.338 176.926 174.600 -0.019 0.000 1.029 348 S CA 0.704 58.883 58.200 -0.036 0.000 0.988 348 S CB -0.440 62.729 63.200 -0.051 0.000 0.838 348 S HN 0.269 nan 8.310 nan 0.000 0.462 349 V N 2.010 121.937 119.914 0.022 0.000 2.343 349 V HA -0.170 3.967 4.120 0.029 0.000 0.247 349 V C 2.432 178.619 176.094 0.155 0.000 1.051 349 V CA 1.655 64.020 62.300 0.108 0.000 1.036 349 V CB -0.606 31.297 31.823 0.133 0.000 0.654 349 V HN 0.362 nan 8.190 nan 0.000 0.451 350 R N -0.426 120.136 120.500 0.104 0.000 2.081 350 R HA -0.194 4.163 4.340 0.029 0.000 0.235 350 R C 2.436 178.782 176.300 0.076 0.000 1.131 350 R CA 1.698 57.864 56.100 0.111 0.000 0.960 350 R CB -0.323 30.029 30.300 0.087 0.000 0.856 350 R HN 0.605 nan 8.270 nan 0.000 0.436 351 Q N 0.139 119.954 119.800 0.025 0.000 2.046 351 Q HA -0.194 4.163 4.340 0.029 0.000 0.200 351 Q C 2.081 178.046 176.000 -0.058 0.000 0.975 351 Q CA 1.390 57.188 55.803 -0.009 0.000 0.836 351 Q CB -0.023 28.701 28.738 -0.024 0.000 0.896 351 Q HN 0.390 nan 8.270 nan 0.000 0.428 352 E N 0.025 120.143 120.200 -0.137 0.000 2.077 352 E HA -0.195 4.173 4.350 0.029 0.000 0.193 352 E C 0.594 176.942 176.600 -0.419 0.000 0.989 352 E CA 0.973 57.176 56.400 -0.327 0.000 0.800 352 E CB 0.098 29.492 29.700 -0.510 0.000 0.746 352 E HN 0.397 nan 8.360 nan 0.000 0.452 353 Y N -0.457 119.850 120.300 0.011 0.000 2.495 353 Y HA 0.400 4.968 4.550 0.029 0.000 0.293 353 Y C 0.656 176.568 175.900 0.020 0.000 1.186 353 Y CA 0.236 58.345 58.100 0.016 0.000 1.266 353 Y CB 0.217 38.689 38.460 0.019 0.000 1.101 353 Y HN 0.134 nan 8.280 nan 0.000 0.517 354 A N 0.257 123.133 122.820 0.092 0.000 2.704 354 A HA -0.226 4.112 4.320 0.029 0.000 0.299 354 A C 0.125 177.764 177.584 0.092 0.000 1.507 354 A CA 0.190 52.272 52.037 0.074 0.000 0.776 354 A CB -2.345 16.691 19.000 0.060 0.000 1.027 354 A HN 0.258 nan 8.150 nan 0.000 0.475 355 I N 0.564 121.199 120.570 0.109 0.000 2.598 355 I HA 0.152 4.340 4.170 0.029 0.000 0.284 355 I C -1.370 174.796 176.117 0.081 0.000 1.140 355 I CA -1.604 59.757 61.300 0.101 0.000 1.420 355 I CB -0.338 37.731 38.000 0.115 0.000 1.387 355 I HN 0.184 nan 8.210 nan 0.000 0.553 356 P HA 0.100 nan 4.420 nan 0.000 0.269 356 P C -0.319 177.022 177.300 0.069 0.000 1.215 356 P CA -0.424 62.713 63.100 0.060 0.000 0.780 356 P CB 0.477 32.208 31.700 0.051 0.000 0.898 357 V N 1.920 121.872 119.914 0.064 0.000 2.694 357 V HA 0.272 4.409 4.120 0.029 0.000 0.306 357 V C 1.269 177.403 176.094 0.066 0.000 1.054 357 V CA 0.962 63.306 62.300 0.073 0.000 1.161 357 V CB 0.074 31.934 31.823 0.061 0.000 0.916 357 V HN 0.839 nan 8.190 nan 0.000 0.490 358 G N 4.459 113.305 108.800 0.076 0.000 2.795 358 G HA2 0.564 4.542 3.960 0.029 0.000 0.267 358 G HA3 0.564 4.542 3.960 0.029 0.000 0.267 358 G C -1.534 173.379 174.900 0.021 0.000 1.362 358 G CA -0.507 44.620 45.100 0.046 0.000 1.048 358 G HN 0.573 nan 8.290 nan 0.000 0.547 359 P HA 0.085 nan 4.420 nan 0.000 0.240 359 P C 1.224 178.484 177.300 -0.066 0.000 1.190 359 P CA 0.343 63.426 63.100 -0.028 0.000 0.781 359 P CB 0.588 32.269 31.700 -0.032 0.000 0.931 360 V N -0.979 118.852 119.914 -0.137 0.000 2.602 360 V HA 0.096 4.233 4.120 0.029 0.000 0.235 360 V C 1.092 177.071 176.094 -0.193 0.000 1.087 360 V CA 0.753 62.896 62.300 -0.263 0.000 1.117 360 V CB -0.835 30.660 31.823 -0.546 0.000 0.820 360 V HN -0.165 nan 8.190 nan 0.000 0.490 361 F N 2.338 122.309 119.950 0.035 0.000 2.389 361 F HA 0.442 4.986 4.527 0.029 0.000 0.337 361 F C -1.700 174.117 175.800 0.028 0.000 1.112 361 F CA -3.330 54.690 58.000 0.035 0.000 1.192 361 F CB -0.520 38.510 39.000 0.051 0.000 1.185 361 F HN 0.057 nan 8.300 nan 0.000 0.552 362 P HA 0.135 nan 4.420 nan 0.000 0.272 362 P C -2.715 174.656 177.300 0.118 0.000 1.230 362 P CA -1.338 61.837 63.100 0.126 0.000 0.788 362 P CB -0.033 31.714 31.700 0.079 0.000 0.949 363 P HA 0.015 nan 4.420 nan 0.000 0.262 363 P C 1.038 178.376 177.300 0.063 0.000 1.182 363 P CA 1.501 64.643 63.100 0.071 0.000 0.761 363 P CB -0.310 31.421 31.700 0.051 0.000 0.795 364 G N 3.857 112.694 108.800 0.060 0.000 2.166 364 G HA2 -0.324 3.653 3.960 0.029 0.000 0.260 364 G HA3 -0.324 3.653 3.960 0.029 0.000 0.260 364 G C 0.618 175.543 174.900 0.042 0.000 0.986 364 G CA 0.134 45.261 45.100 0.045 0.000 0.683 364 G HN 0.526 nan 8.290 nan 0.000 0.527 365 M N -0.783 118.846 119.600 0.048 0.000 2.576 365 M HA -0.161 4.336 4.480 0.029 0.000 0.200 365 M C 0.510 176.847 176.300 0.062 0.000 0.487 365 M CA 0.918 56.223 55.300 0.008 0.000 0.553 365 M CB -2.558 30.012 32.600 -0.049 0.000 2.042 365 M HN 0.775 nan 8.290 nan 0.000 0.758 366 N N 1.095 119.834 118.700 0.066 0.000 2.374 366 N HA -0.121 4.636 4.740 0.029 0.000 0.269 366 N C 1.100 176.668 175.510 0.097 0.000 1.310 366 N CA 0.488 53.585 53.050 0.079 0.000 0.877 366 N CB 0.227 38.743 38.487 0.048 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.221 125.498 121.300 -0.038 0.000 2.355 367 W HA -0.200 4.478 4.660 0.030 0.000 0.309 367 W C 1.379 177.877 176.519 -0.035 0.000 1.206 367 W CA 1.271 58.582 57.345 -0.056 0.000 1.284 367 W CB -0.260 29.166 29.460 -0.055 0.000 1.145 367 W HN 0.521 nan 8.180 nan 0.000 0.502 368 T N 1.190 115.722 114.554 -0.038 0.000 2.665 368 T HA -0.235 4.132 4.350 0.029 0.000 0.268 368 T C 1.076 175.675 174.700 -0.167 0.000 1.035 368 T CA 2.146 64.191 62.100 -0.093 0.000 1.151 368 T CB -0.578 68.339 68.868 0.083 0.000 0.862 368 T HN 0.071 nan 8.240 nan 0.000 0.438 369 D N 0.764 121.104 120.400 -0.101 0.000 2.117 369 D HA -0.017 4.641 4.640 0.029 0.000 0.197 369 D C 2.101 178.307 176.300 -0.158 0.000 0.987 369 D CA 0.558 54.510 54.000 -0.081 0.000 0.829 369 D CB -0.513 40.275 40.800 -0.019 0.000 0.961 369 D HN 0.266 nan 8.370 nan 0.000 0.460 370 L N 0.100 121.164 121.223 -0.266 0.000 1.994 370 L HA -0.169 4.188 4.340 0.029 0.000 0.208 370 L C 2.277 178.804 176.870 -0.571 0.000 1.071 370 L CA 0.883 55.507 54.840 -0.361 0.000 0.745 370 L CB -0.117 41.674 42.059 -0.447 0.000 0.892 370 L HN -0.023 nan 8.230 nan 0.000 0.431 371 I N -0.820 119.181 120.570 -0.948 0.000 2.493 371 I HA -0.238 3.949 4.170 0.029 0.000 0.254 371 I C 2.215 178.148 176.117 -0.306 0.000 1.160 371 I CA 1.555 62.364 61.300 -0.819 0.000 1.445 371 I CB -0.248 37.157 38.000 -0.992 0.000 1.086 371 I HN 0.195 nan 8.210 nan 0.000 0.433 372 T N 1.292 115.715 114.554 -0.219 0.000 2.777 372 T HA -0.044 4.324 4.350 0.029 0.000 0.266 372 T C 0.908 175.592 174.700 -0.026 0.000 1.040 372 T CA 1.207 63.263 62.100 -0.074 0.000 1.141 372 T CB -0.199 68.645 68.868 -0.041 0.000 0.868 372 T HN 0.278 nan 8.240 nan 0.000 0.444 373 N N 1.101 119.784 118.700 -0.028 0.000 2.886 373 N HA 0.121 4.879 4.740 0.029 0.000 0.285 373 N C -1.365 174.196 175.510 0.084 0.000 1.706 373 N CA -0.293 52.771 53.050 0.023 0.000 0.904 373 N CB 0.474 38.970 38.487 0.015 0.000 1.224 373 N HN 0.198 nan 8.380 nan 0.000 0.488 374 Y N 2.721 122.970 120.300 -0.085 0.000 2.623 374 Y HA 0.063 4.631 4.550 0.028 0.000 0.341 374 Y C 0.869 176.743 175.900 -0.045 0.000 1.292 374 Y CA -1.325 56.725 58.100 -0.082 0.000 1.840 374 Y CB -0.970 37.427 38.460 -0.104 0.000 1.865 374 Y HN 0.160 nan 8.280 nan 0.000 0.440 375 S N 3.231 118.971 115.700 0.066 0.000 2.589 375 S HA 0.221 4.709 4.470 0.029 0.000 0.265 375 S C -1.646 172.880 174.600 -0.124 0.000 1.342 375 S CA -1.021 57.157 58.200 -0.037 0.000 1.005 375 S CB 1.277 64.469 63.200 -0.014 0.000 0.909 375 S HN 0.295 nan 8.310 nan 0.000 0.555 376 P HA -0.084 nan 4.420 nan 0.000 0.215 376 P C 1.858 179.096 177.300 -0.102 0.000 1.153 376 P CA 1.423 64.442 63.100 -0.134 0.000 0.853 376 P CB -0.134 31.510 31.700 -0.094 0.000 0.788 377 S N -0.818 114.837 115.700 -0.075 0.000 2.370 377 S HA -0.187 4.301 4.470 0.029 0.000 0.226 377 S C 1.994 176.549 174.600 -0.074 0.000 1.033 377 S CA 1.137 59.293 58.200 -0.074 0.000 1.011 377 S CB -0.548 62.603 63.200 -0.081 0.000 0.852 377 S HN -0.006 nan 8.310 nan 0.000 0.457 378 R N 0.750 121.232 120.500 -0.030 0.000 2.081 378 R HA -0.082 4.275 4.340 0.029 0.000 0.235 378 R C 2.451 178.894 176.300 0.239 0.000 1.131 378 R CA 1.529 57.687 56.100 0.097 0.000 0.960 378 R CB -0.669 29.787 30.300 0.261 0.000 0.856 378 R HN 0.669 nan 8.270 nan 0.000 0.436 379 E N 1.030 121.263 120.200 0.054 0.000 2.072 379 E HA -0.181 4.186 4.350 0.029 0.000 0.191 379 E C 1.135 177.764 176.600 0.048 0.000 0.985 379 E CA 1.355 57.742 56.400 -0.022 0.000 0.801 379 E CB 0.113 29.543 29.700 -0.450 0.000 0.750 379 E HN 0.174 nan 8.360 nan 0.000 0.452 380 D N 0.449 120.857 120.400 0.014 0.000 2.117 380 D HA -0.140 4.517 4.640 0.029 0.000 0.197 380 D C 1.719 178.097 176.300 0.131 0.000 0.987 380 D CA 0.740 54.771 54.000 0.053 0.000 0.829 380 D CB -0.407 40.397 40.800 0.007 0.000 0.961 380 D HN 0.216 nan 8.370 nan 0.000 0.460 381 N N 0.600 119.362 118.700 0.103 0.000 2.120 381 N HA -0.096 4.661 4.740 0.029 0.000 0.188 381 N C 2.031 177.762 175.510 0.367 0.000 1.024 381 N CA 0.321 53.466 53.050 0.159 0.000 0.852 381 N CB -0.201 38.206 38.487 -0.134 0.000 1.003 381 N HN 0.199 nan 8.380 nan 0.000 0.424 382 L N 1.497 122.954 121.223 0.390 0.000 2.046 382 L HA -0.210 4.148 4.340 0.029 0.000 0.208 382 L C 2.599 179.415 176.870 -0.091 0.000 1.077 382 L CA 1.426 56.310 54.840 0.072 0.000 0.747 382 L CB -0.380 41.627 42.059 -0.086 0.000 0.896 382 L HN 0.298 nan 8.230 nan 0.000 0.432 383 Q N -0.152 119.704 119.800 0.093 0.000 2.079 383 Q HA -0.272 4.085 4.340 0.029 0.000 0.200 383 Q C 2.308 178.554 176.000 0.410 0.000 0.974 383 Q CA 1.619 57.570 55.803 0.248 0.000 0.840 383 Q CB -0.028 28.895 28.738 0.307 0.000 0.898 383 Q HN 0.342 nan 8.270 nan 0.000 0.430 384 R N -0.417 120.331 120.500 0.413 0.000 2.073 384 R HA -0.132 4.225 4.340 0.029 0.000 0.234 384 R C 2.145 178.541 176.300 0.161 0.000 1.134 384 R CA 1.572 57.870 56.100 0.329 0.000 0.952 384 R CB -0.356 30.140 30.300 0.328 0.000 0.850 384 R HN 0.225 nan 8.270 nan 0.000 0.433 385 V N 0.680 120.726 119.914 0.220 0.000 2.427 385 V HA -0.202 3.935 4.120 0.029 0.000 0.248 385 V C 2.010 178.272 176.094 0.280 0.000 1.051 385 V CA 1.529 63.959 62.300 0.216 0.000 1.048 385 V CB -0.489 31.496 31.823 0.271 0.000 0.666 385 V HN 0.276 nan 8.190 nan 0.000 0.456 386 F N 0.676 120.652 119.950 0.044 0.000 2.206 386 F HA -0.095 4.449 4.527 0.029 0.000 0.298 386 F C 2.592 178.300 175.800 -0.154 0.000 1.090 386 F CA 1.686 59.650 58.000 -0.060 0.000 1.323 386 F CB -1.519 37.505 39.000 0.040 0.000 1.028 386 F HN 0.150 nan 8.300 nan 0.000 0.492 387 T N -0.241 114.442 114.554 0.215 0.000 2.746 387 T HA -0.116 4.251 4.350 0.029 0.000 0.267 387 T C 2.356 177.016 174.700 -0.067 0.000 1.039 387 T CA 1.329 63.489 62.100 0.100 0.000 1.142 387 T CB -0.599 68.286 68.868 0.028 0.000 0.866 387 T HN 0.026 nan 8.240 nan 0.000 0.444 388 V N 1.702 121.567 119.914 -0.082 0.000 2.358 388 V HA -0.145 3.992 4.120 0.029 0.000 0.246 388 V C 2.900 178.935 176.094 -0.099 0.000 1.047 388 V CA 1.590 63.828 62.300 -0.103 0.000 1.035 388 V CB -1.207 30.565 31.823 -0.085 0.000 0.658 388 V HN 0.525 nan 8.190 nan 0.000 0.452 389 A N -0.595 122.168 122.820 -0.094 0.000 1.908 389 A HA -0.252 4.086 4.320 0.029 0.000 0.218 389 A C 2.551 180.030 177.584 -0.175 0.000 1.181 389 A CA 2.296 54.251 52.037 -0.137 0.000 0.627 389 A CB -0.760 18.131 19.000 -0.181 0.000 0.818 389 A HN 0.496 nan 8.150 nan 0.000 0.445 390 S N -0.842 114.726 115.700 -0.221 0.000 2.428 390 S HA -0.036 4.452 4.470 0.029 0.000 0.230 390 S C 1.821 176.377 174.600 -0.075 0.000 1.014 390 S CA 1.103 59.184 58.200 -0.199 0.000 0.957 390 S CB -0.511 62.509 63.200 -0.300 0.000 0.784 390 S HN 0.492 nan 8.310 nan 0.000 0.499 391 I N 0.883 121.418 120.570 -0.059 0.000 2.286 391 I HA -0.064 4.124 4.170 0.029 0.000 0.245 391 I C 2.753 178.808 176.117 -0.104 0.000 1.104 391 I CA 1.041 62.311 61.300 -0.049 0.000 1.397 391 I CB -0.320 37.646 38.000 -0.056 0.000 1.072 391 I HN 0.284 nan 8.210 nan 0.000 0.417 392 R N 1.234 121.666 120.500 -0.113 0.000 2.081 392 R HA -0.181 4.177 4.340 0.029 0.000 0.235 392 R C 2.371 178.613 176.300 -0.096 0.000 1.131 392 R CA 1.940 57.971 56.100 -0.115 0.000 0.960 392 R CB -0.232 30.001 30.300 -0.112 0.000 0.856 392 R HN 0.415 nan 8.270 nan 0.000 0.436 393 S N -0.274 115.369 115.700 -0.094 0.000 2.537 393 S HA -0.112 4.376 4.470 0.029 0.000 0.240 393 S C 1.755 176.318 174.600 -0.061 0.000 0.981 393 S CA 0.899 59.051 58.200 -0.079 0.000 0.948 393 S CB -0.150 62.994 63.200 -0.094 0.000 0.759 393 S HN 0.372 nan 8.310 nan 0.000 0.531 394 M N 0.060 119.620 119.600 -0.065 0.000 2.419 394 M HA 0.261 4.758 4.480 0.029 0.000 0.264 394 M C 1.517 177.786 176.300 -0.052 0.000 1.082 394 M CA 1.041 56.307 55.300 -0.056 0.000 1.119 394 M CB -0.080 32.468 32.600 -0.086 0.000 1.398 394 M HN 0.357 nan 8.290 nan 0.000 0.453 395 L N -2.162 119.026 121.223 -0.058 0.000 2.694 395 L HA 0.251 4.608 4.340 0.029 0.000 0.228 395 L C 0.034 176.883 176.870 -0.035 0.000 1.048 395 L CA -0.157 54.657 54.840 -0.043 0.000 0.887 395 L CB 0.943 42.971 42.059 -0.052 0.000 1.265 395 L HN -0.184 nan 8.230 nan 0.000 0.492 396 V N 1.411 121.298 119.914 -0.045 0.000 2.407 396 V HA 0.381 4.518 4.120 0.029 0.000 0.291 396 V C -0.360 175.709 176.094 -0.041 0.000 1.018 396 V CA -0.646 61.631 62.300 -0.037 0.000 0.842 396 V CB 1.737 33.535 31.823 -0.041 0.000 0.996 396 V HN 0.128 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.380 120.400 -0.033 0.000 2.780 397 K HA 0.000 4.337 4.320 0.029 0.000 0.191 397 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 397 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543