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 3n09_1_L DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLRKLS GIKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANIQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVINS ADGATTWYFN DATA SEQUENCE PVILRPNNVE VEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASK 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 0.000 176.189 176.300 -0.185 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.196 0.000 0.988 1 M CB 0.000 32.365 32.600 -0.392 0.000 1.302 2 D N 1.607 121.909 120.400 -0.164 0.000 2.172 2 D HA -0.147 4.493 4.640 0.000 0.000 0.196 2 D C 1.668 178.010 176.300 0.071 0.000 0.999 2 D CA 2.268 56.235 54.000 -0.054 0.000 0.856 2 D CB -1.288 39.530 40.800 0.030 0.000 0.934 2 D HN 0.360 nan 8.370 nan 0.000 0.453 3 V N 0.707 120.651 119.914 0.050 0.000 2.220 3 V HA -0.340 3.780 4.120 0.000 0.000 0.250 3 V C 2.529 178.667 176.094 0.074 0.000 1.053 3 V CA 2.011 64.359 62.300 0.080 0.000 1.019 3 V CB -1.118 30.740 31.823 0.059 0.000 0.646 3 V HN 0.252 nan 8.190 nan 0.000 0.455 4 L N -0.395 120.842 121.223 0.024 0.000 2.026 4 L HA -0.318 4.022 4.340 0.000 0.000 0.231 4 L C 2.241 179.140 176.870 0.049 0.000 1.095 4 L CA 2.902 57.747 54.840 0.008 0.000 0.810 4 L CB -1.348 40.685 42.059 -0.044 0.000 0.909 4 L HN 0.531 nan 8.230 nan 0.000 0.444 5 Y N 0.532 120.804 120.300 -0.047 0.000 1.938 5 Y HA -0.425 4.125 4.550 0.000 0.000 0.253 5 Y C 2.753 178.683 175.900 0.050 0.000 1.163 5 Y CA 2.396 60.491 58.100 -0.008 0.000 1.086 5 Y CB -1.255 37.199 38.460 -0.010 0.000 0.928 5 Y HN 0.405 nan 8.280 nan 0.000 0.493 6 S N 0.765 116.432 115.700 -0.055 0.000 2.412 6 S HA -0.349 4.121 4.470 0.000 0.000 0.246 6 S C 2.068 176.595 174.600 -0.121 0.000 1.073 6 S CA 2.279 60.431 58.200 -0.081 0.000 1.186 6 S CB -1.156 62.104 63.200 0.100 0.000 1.084 6 S HN 0.566 nan 8.310 nan 0.000 0.434 7 L N 0.905 122.104 121.223 -0.041 0.000 2.149 7 L HA -0.309 4.031 4.340 0.000 0.000 0.223 7 L C 2.455 179.306 176.870 -0.031 0.000 1.089 7 L CA 1.646 56.484 54.840 -0.003 0.000 0.800 7 L CB -0.975 41.108 42.059 0.039 0.000 0.897 7 L HN 0.299 nan 8.230 nan 0.000 0.443 8 S N -0.613 115.025 115.700 -0.103 0.000 2.315 8 S HA -0.131 4.339 4.470 0.000 0.000 0.211 8 S C 1.840 176.362 174.600 -0.129 0.000 1.029 8 S CA 0.920 59.057 58.200 -0.106 0.000 0.956 8 S CB -0.228 62.901 63.200 -0.118 0.000 0.918 8 S HN 0.201 nan 8.310 nan 0.000 0.470 9 K N 1.527 121.779 120.400 -0.247 0.000 2.304 9 K HA -0.123 4.197 4.320 0.000 0.000 0.204 9 K C 1.833 178.429 176.600 -0.007 0.000 1.044 9 K CA 1.714 57.929 56.287 -0.119 0.000 0.932 9 K CB -0.882 31.522 32.500 -0.160 0.000 0.735 9 K HN 0.321 nan 8.250 nan 0.000 0.468 10 T N 0.737 115.243 114.554 -0.081 0.000 2.639 10 T HA -0.074 4.276 4.350 0.000 0.000 0.261 10 T C 1.675 176.330 174.700 -0.074 0.000 1.053 10 T CA 1.629 63.653 62.100 -0.127 0.000 1.158 10 T CB -0.229 68.575 68.868 -0.108 0.000 0.863 10 T HN 0.143 nan 8.240 nan 0.000 0.413 11 L N 0.862 122.059 121.223 -0.043 0.000 2.012 11 L HA -0.129 4.211 4.340 0.000 0.000 0.210 11 L C 2.695 179.527 176.870 -0.062 0.000 1.073 11 L CA 1.521 56.333 54.840 -0.047 0.000 0.748 11 L CB -0.614 41.444 42.059 -0.002 0.000 0.891 11 L HN 0.236 nan 8.230 nan 0.000 0.431 12 K N 0.763 121.137 120.400 -0.044 0.000 1.969 12 K HA -0.247 4.073 4.320 0.000 0.000 0.216 12 K C 1.579 178.160 176.600 -0.033 0.000 1.048 12 K CA 2.314 58.582 56.287 -0.032 0.000 0.948 12 K CB -0.237 32.252 32.500 -0.019 0.000 0.726 12 K HN 0.115 nan 8.250 nan 0.000 0.442 13 D N -0.116 120.277 120.400 -0.011 0.000 2.393 13 D HA -0.129 4.511 4.640 0.000 0.000 0.220 13 D C 1.122 177.390 176.300 -0.054 0.000 0.974 13 D CA 0.978 54.980 54.000 0.002 0.000 0.931 13 D CB 0.131 40.979 40.800 0.080 0.000 0.889 13 D HN 0.417 nan 8.370 nan 0.000 0.512 14 A N -0.094 122.665 122.820 -0.101 0.000 1.941 14 A HA 0.075 4.395 4.320 0.000 0.000 0.214 14 A C 2.001 179.496 177.584 -0.149 0.000 1.368 14 A CA 0.372 52.298 52.037 -0.184 0.000 0.651 14 A CB -0.305 18.521 19.000 -0.290 0.000 1.064 14 A HN 0.075 nan 8.150 nan 0.000 0.492 15 R N -0.224 120.206 120.500 -0.118 0.000 2.355 15 R HA -0.133 4.207 4.340 0.000 0.000 0.219 15 R C 0.513 176.778 176.300 -0.059 0.000 1.107 15 R CA 1.567 57.616 56.100 -0.084 0.000 1.021 15 R CB -0.126 30.140 30.300 -0.056 0.000 0.852 15 R HN 0.530 nan 8.270 nan 0.000 0.475 16 D N -0.436 119.931 120.400 -0.055 0.000 2.652 16 D HA -0.012 4.628 4.640 0.000 0.000 0.261 16 D C 1.029 177.310 176.300 -0.033 0.000 1.024 16 D CA 0.736 54.715 54.000 -0.035 0.000 0.958 16 D CB 0.024 40.810 40.800 -0.023 0.000 1.113 16 D HN 0.096 nan 8.370 nan 0.000 0.471 17 K N 0.410 120.787 120.400 -0.039 0.000 2.525 17 K HA 0.167 4.487 4.320 0.000 0.000 0.192 17 K C 0.218 176.800 176.600 -0.031 0.000 1.029 17 K CA 0.242 56.510 56.287 -0.031 0.000 1.029 17 K CB 0.494 32.977 32.500 -0.029 0.000 0.814 17 K HN 0.164 nan 8.250 nan 0.000 0.503 18 I N 2.038 122.580 120.570 -0.047 0.000 2.371 18 I HA 0.135 4.305 4.170 0.000 0.000 0.282 18 I C -0.575 175.535 176.117 -0.012 0.000 1.031 18 I CA -0.878 60.404 61.300 -0.030 0.000 1.180 18 I CB 1.071 39.016 38.000 -0.091 0.000 1.336 18 I HN -0.266 nan 8.210 nan 0.000 0.467 19 V N 0.935 120.861 119.914 0.020 0.000 3.147 19 V HA 0.401 4.521 4.120 0.000 0.000 0.306 19 V C -0.080 176.039 176.094 0.042 0.000 1.209 19 V CA -1.153 61.160 62.300 0.021 0.000 1.023 19 V CB 1.805 33.632 31.823 0.006 0.000 1.059 19 V HN 0.677 nan 8.190 nan 0.000 0.435 20 E N 1.023 121.246 120.200 0.038 0.000 2.786 20 E HA 0.293 4.643 4.350 0.000 0.000 0.229 20 E C 0.960 177.578 176.600 0.031 0.000 1.181 20 E CA 1.508 57.932 56.400 0.040 0.000 0.945 20 E CB -0.717 29.000 29.700 0.028 0.000 1.004 20 E HN 1.350 nan 8.360 nan 0.000 0.515 21 G N 2.801 111.622 108.800 0.035 0.000 2.340 21 G HA2 -0.240 3.720 3.960 0.000 0.000 0.106 21 G HA3 -0.240 3.720 3.960 0.000 0.000 0.106 21 G C 0.428 175.341 174.900 0.022 0.000 2.445 21 G CA -0.242 44.872 45.100 0.023 0.000 1.363 21 G HN 0.639 nan 8.290 nan 0.000 0.412 22 T N 1.463 116.030 114.554 0.023 0.000 2.690 22 T HA 0.051 4.401 4.350 0.000 0.000 0.352 22 T C 0.737 175.455 174.700 0.030 0.000 1.025 22 T CA 0.889 63.003 62.100 0.022 0.000 1.142 22 T CB -0.250 68.630 68.868 0.020 0.000 1.081 22 T HN 0.595 nan 8.240 nan 0.000 0.503 23 L N 3.879 125.120 121.223 0.029 0.000 2.395 23 L HA 0.256 4.596 4.340 0.000 0.000 0.269 23 L C 1.175 178.091 176.870 0.078 0.000 1.133 23 L CA -0.734 54.134 54.840 0.048 0.000 0.812 23 L CB 0.695 42.775 42.059 0.035 0.000 1.125 23 L HN 0.862 nan 8.230 nan 0.000 0.452 24 Y N 2.005 122.282 120.300 -0.039 0.000 2.053 24 Y HA -0.357 4.193 4.550 0.000 0.000 0.277 24 Y C 2.633 178.523 175.900 -0.017 0.000 1.159 24 Y CA 1.969 60.045 58.100 -0.040 0.000 1.125 24 Y CB -0.395 38.030 38.460 -0.057 0.000 0.969 24 Y HN 0.799 nan 8.280 nan 0.000 0.492 25 S N 0.445 116.135 115.700 -0.016 0.000 2.448 25 S HA -0.306 4.164 4.470 0.000 0.000 0.247 25 S C 1.429 175.954 174.600 -0.124 0.000 1.033 25 S CA 1.704 59.848 58.200 -0.094 0.000 1.003 25 S CB -0.852 62.348 63.200 0.000 0.000 0.786 25 S HN 0.682 nan 8.310 nan 0.000 0.495 26 N N 1.335 119.976 118.700 -0.098 0.000 2.422 26 N HA 0.065 4.805 4.740 0.000 0.000 0.181 26 N C 1.518 176.969 175.510 -0.099 0.000 1.080 26 N CA 1.204 54.211 53.050 -0.072 0.000 0.893 26 N CB 0.251 38.717 38.487 -0.036 0.000 0.973 26 N HN 0.711 nan 8.380 nan 0.000 0.456 27 V N -2.458 117.348 119.914 -0.180 0.000 3.502 27 V HA 0.164 4.284 4.120 0.000 0.000 0.288 27 V C 2.196 178.116 176.094 -0.290 0.000 1.461 27 V CA 0.527 62.719 62.300 -0.180 0.000 1.029 27 V CB 0.025 31.773 31.823 -0.125 0.000 0.843 27 V HN 0.124 nan 8.190 nan 0.000 0.438 28 S N 1.756 117.151 115.700 -0.508 0.000 2.390 28 S HA -0.387 4.083 4.470 0.000 0.000 0.234 28 S C 1.588 176.060 174.600 -0.214 0.000 1.063 28 S CA 2.385 60.247 58.200 -0.564 0.000 1.108 28 S CB -1.162 61.766 63.200 -0.453 0.000 0.975 28 S HN 0.661 nan 8.310 nan 0.000 0.442 29 D N 1.189 121.515 120.400 -0.124 0.000 2.182 29 D HA -0.031 4.609 4.640 0.000 0.000 0.201 29 D C 1.890 178.186 176.300 -0.006 0.000 0.986 29 D CA 1.147 55.130 54.000 -0.030 0.000 0.847 29 D CB -0.334 40.470 40.800 0.007 0.000 0.942 29 D HN 0.390 nan 8.370 nan 0.000 0.467 30 L N 0.976 122.176 121.223 -0.037 0.000 2.022 30 L HA -0.101 4.239 4.340 0.000 0.000 0.204 30 L C 2.129 178.978 176.870 -0.036 0.000 1.076 30 L CA 1.026 55.844 54.840 -0.036 0.000 0.749 30 L CB -0.684 41.345 42.059 -0.050 0.000 0.903 30 L HN -0.146 nan 8.230 nan 0.000 0.439 31 I N 0.127 120.676 120.570 -0.036 0.000 2.203 31 I HA -0.436 3.734 4.170 0.000 0.000 0.237 31 I C 2.567 178.748 176.117 0.106 0.000 0.993 31 I CA 1.614 62.947 61.300 0.055 0.000 1.277 31 I CB -1.767 36.296 38.000 0.104 0.000 0.984 31 I HN 0.474 nan 8.210 nan 0.000 0.402 32 Q N 0.135 119.972 119.800 0.060 0.000 1.914 32 Q HA -0.339 4.001 4.340 0.000 0.000 0.222 32 Q C 2.127 178.144 176.000 0.028 0.000 1.031 32 Q CA 2.614 58.449 55.803 0.053 0.000 0.886 32 Q CB -0.974 27.784 28.738 0.034 0.000 0.982 32 Q HN 0.617 nan 8.270 nan 0.000 0.417 33 Q N 0.151 119.941 119.800 -0.017 0.000 2.124 33 Q HA -0.244 4.096 4.340 0.000 0.000 0.215 33 Q C 1.789 177.742 176.000 -0.079 0.000 1.015 33 Q CA 2.296 58.040 55.803 -0.097 0.000 0.890 33 Q CB -0.880 27.689 28.738 -0.283 0.000 0.966 33 Q HN 0.347 nan 8.270 nan 0.000 0.412 34 F N 0.994 120.827 119.950 -0.196 0.000 2.000 34 F HA -0.303 4.224 4.527 0.000 0.000 0.296 34 F C 1.947 177.666 175.800 -0.135 0.000 1.159 34 F CA 2.385 60.272 58.000 -0.188 0.000 1.183 34 F CB -1.022 37.879 39.000 -0.165 0.000 0.959 34 F HN 0.247 nan 8.300 nan 0.000 0.490 35 N N 0.389 119.045 118.700 -0.074 0.000 2.058 35 N HA -0.367 4.373 4.740 0.000 0.000 0.200 35 N C 1.850 177.249 175.510 -0.185 0.000 1.033 35 N CA 2.061 55.022 53.050 -0.147 0.000 0.880 35 N CB -1.099 37.396 38.487 0.014 0.000 1.069 35 N HN 0.428 nan 8.380 nan 0.000 0.461 36 Q N 1.103 120.839 119.800 -0.107 0.000 2.207 36 Q HA -0.233 4.107 4.340 0.000 0.000 0.215 36 Q C 2.001 177.916 176.000 -0.140 0.000 1.006 36 Q CA 2.068 57.813 55.803 -0.095 0.000 0.903 36 Q CB -0.498 28.201 28.738 -0.066 0.000 0.947 36 Q HN 0.553 nan 8.270 nan 0.000 0.414 37 M N -0.678 118.792 119.600 -0.216 0.000 2.139 37 M HA -0.152 4.328 4.480 0.000 0.000 0.260 37 M C 1.954 178.127 176.300 -0.212 0.000 1.078 37 M CA 2.183 57.347 55.300 -0.226 0.000 1.106 37 M CB -0.318 32.090 32.600 -0.319 0.000 1.275 37 M HN 0.394 nan 8.290 nan 0.000 0.425 38 I N 0.816 121.199 120.570 -0.312 0.000 2.178 38 I HA -0.445 3.725 4.170 0.000 0.000 0.243 38 I C 2.341 178.422 176.117 -0.059 0.000 1.019 38 I CA 2.086 63.288 61.300 -0.162 0.000 1.294 38 I CB -1.031 36.848 38.000 -0.201 0.000 0.996 38 I HN 0.483 nan 8.210 nan 0.000 0.415 39 I N 0.421 120.939 120.570 -0.087 0.000 2.052 39 I HA -0.327 3.843 4.170 0.000 0.000 0.235 39 I C 2.649 178.706 176.117 -0.101 0.000 1.046 39 I CA 2.280 63.542 61.300 -0.063 0.000 1.308 39 I CB -0.981 36.980 38.000 -0.065 0.000 1.031 39 I HN 0.274 nan 8.210 nan 0.000 0.395 40 T N 1.045 115.508 114.554 -0.151 0.000 2.721 40 T HA -0.221 4.129 4.350 0.000 0.000 0.268 40 T C 1.810 176.311 174.700 -0.332 0.000 1.038 40 T CA 1.461 63.410 62.100 -0.252 0.000 1.145 40 T CB -0.146 68.565 68.868 -0.263 0.000 0.858 40 T HN 0.182 nan 8.240 nan 0.000 0.459 41 M N 1.028 120.479 119.600 -0.249 0.000 2.095 41 M HA 0.098 4.578 4.480 0.000 0.000 0.257 41 M C 0.917 177.116 176.300 -0.169 0.000 1.089 41 M CA 0.633 55.739 55.300 -0.323 0.000 1.138 41 M CB -1.452 30.886 32.600 -0.437 0.000 1.303 41 M HN 0.141 nan 8.290 nan 0.000 0.422 42 N N 1.161 119.881 118.700 0.034 0.000 1.960 42 N HA -0.070 4.670 4.740 0.000 0.000 0.299 42 N C 1.232 176.801 175.510 0.099 0.000 1.267 42 N CA 1.579 54.736 53.050 0.178 0.000 0.802 42 N CB 0.132 38.717 38.487 0.164 0.000 1.031 42 N HN 0.661 nan 8.380 nan 0.000 0.490 43 G N 1.946 110.841 108.800 0.158 0.000 2.358 43 G HA2 -0.272 3.688 3.960 0.000 0.000 0.224 43 G HA3 -0.272 3.688 3.960 0.000 0.000 0.224 43 G C 0.263 175.240 174.900 0.127 0.000 1.073 43 G CA -0.155 45.011 45.100 0.111 0.000 0.635 43 G HN 0.620 nan 8.290 nan 0.000 0.509 44 N N 1.494 120.267 118.700 0.122 0.000 2.467 44 N HA 0.467 5.207 4.740 0.000 0.000 0.262 44 N C -0.244 175.452 175.510 0.310 0.000 1.234 44 N CA 0.429 53.583 53.050 0.174 0.000 0.952 44 N CB 1.349 39.958 38.487 0.204 0.000 1.158 44 N HN 0.684 nan 8.380 nan 0.000 0.463 45 E N 0.286 120.660 120.200 0.289 0.000 2.293 45 E HA 0.470 4.820 4.350 0.000 0.000 0.270 45 E C -1.414 175.405 176.600 0.365 0.000 0.879 45 E CA -0.438 56.194 56.400 0.385 0.000 0.756 45 E CB 1.063 30.894 29.700 0.218 0.000 1.208 45 E HN 0.244 nan 8.360 nan 0.000 0.428 46 F N 1.024 121.149 119.950 0.293 0.000 2.654 46 F HA 0.481 5.008 4.527 0.000 0.000 0.334 46 F C -0.525 175.492 175.800 0.363 0.000 1.078 46 F CA -0.610 57.588 58.000 0.331 0.000 0.986 46 F CB 2.111 41.380 39.000 0.448 0.000 1.362 46 F HN 0.402 nan 8.300 nan 0.000 0.498 47 Q N 0.996 121.112 119.800 0.528 0.000 2.313 47 Q HA 0.511 4.851 4.340 0.000 0.000 0.255 47 Q C -1.736 174.462 176.000 0.330 0.000 0.944 47 Q CA -0.565 55.456 55.803 0.363 0.000 0.881 47 Q CB 2.126 30.970 28.738 0.177 0.000 1.375 47 Q HN 0.840 nan 8.270 nan 0.000 0.422 48 T N 0.311 115.078 114.554 0.354 0.000 2.907 48 T HA 0.936 5.286 4.350 0.000 0.000 0.292 48 T C 0.405 175.185 174.700 0.133 0.000 1.043 48 T CA 0.208 62.449 62.100 0.235 0.000 1.003 48 T CB 1.700 70.738 68.868 0.283 0.000 1.084 48 T HN 1.298 nan 8.240 nan 0.000 0.483 49 G N 0.143 108.975 108.800 0.054 0.000 2.627 49 G HA2 0.358 4.318 3.960 0.000 0.000 0.214 49 G HA3 0.358 4.318 3.960 0.000 0.000 0.214 49 G C 0.534 175.442 174.900 0.014 0.000 1.331 49 G CA 0.569 45.672 45.100 0.005 0.000 0.891 49 G HN 2.560 nan 8.290 nan 0.000 0.539 50 G N -1.571 107.232 108.800 0.004 0.000 2.231 50 G HA2 0.068 4.028 3.960 0.000 0.000 0.206 50 G HA3 0.068 4.028 3.960 0.000 0.000 0.206 50 G C 0.481 175.390 174.900 0.015 0.000 0.996 50 G CA 0.685 45.793 45.100 0.013 0.000 0.645 50 G HN 2.036 nan 8.290 nan 0.000 0.498 51 I N 1.140 121.717 120.570 0.012 0.000 2.460 51 I HA 0.578 4.748 4.170 0.000 0.000 0.298 51 I C 1.316 177.455 176.117 0.037 0.000 0.989 51 I CA 0.772 62.087 61.300 0.024 0.000 1.173 51 I CB 1.248 39.264 38.000 0.027 0.000 1.338 51 I HN 1.322 nan 8.210 nan 0.000 0.456 52 G N 6.359 115.188 108.800 0.048 0.000 2.614 52 G HA2 -0.373 3.587 3.960 0.000 0.000 0.303 52 G HA3 -0.373 3.587 3.960 0.000 0.000 0.303 52 G C 0.542 175.487 174.900 0.074 0.000 1.270 52 G CA 0.541 45.681 45.100 0.066 0.000 0.988 52 G HN 0.738 nan 8.290 nan 0.000 0.551 53 N N 0.442 119.210 118.700 0.113 0.000 2.362 53 N HA 0.145 4.885 4.740 0.000 0.000 0.204 53 N C 0.386 175.996 175.510 0.167 0.000 1.166 53 N CA 0.037 53.167 53.050 0.135 0.000 0.831 53 N CB -0.183 38.396 38.487 0.153 0.000 1.008 53 N HN 0.403 nan 8.380 nan 0.000 0.472 54 L N 2.064 123.334 121.223 0.078 0.000 2.313 54 L HA 0.393 4.733 4.340 0.000 0.000 0.282 54 L C -2.234 174.613 176.870 -0.038 0.000 1.092 54 L CA -1.586 53.212 54.840 -0.071 0.000 0.831 54 L CB 0.615 42.554 42.059 -0.200 0.000 1.159 54 L HN -0.109 nan 8.230 nan 0.000 0.442 55 P HA 0.162 nan 4.420 nan 0.000 0.269 55 P C -0.891 176.398 177.300 -0.017 0.000 1.215 55 P CA 0.185 63.282 63.100 -0.006 0.000 0.780 55 P CB 0.424 32.130 31.700 0.010 0.000 0.898 56 I N 2.770 123.332 120.570 -0.013 0.000 2.353 56 I HA 0.432 4.602 4.170 0.000 0.000 0.293 56 I C 0.693 176.779 176.117 -0.051 0.000 0.992 56 I CA -0.384 60.911 61.300 -0.008 0.000 1.268 56 I CB 0.947 38.944 38.000 -0.004 0.000 1.387 56 I HN 0.153 nan 8.210 nan 0.000 0.478 57 R N 4.359 124.824 120.500 -0.058 0.000 2.621 57 R HA 0.456 4.796 4.340 0.000 0.000 0.284 57 R C -1.301 174.762 176.300 -0.393 0.000 0.998 57 R CA -0.972 54.950 56.100 -0.297 0.000 0.895 57 R CB 2.076 32.106 30.300 -0.450 0.000 1.195 57 R HN 0.554 nan 8.270 nan 0.000 0.450 58 N N 1.209 119.610 118.700 -0.497 0.000 2.417 58 N HA 0.508 5.248 4.740 0.000 0.000 0.300 58 N C -1.517 173.702 175.510 -0.485 0.000 1.102 58 N CA -0.438 52.450 53.050 -0.270 0.000 0.886 58 N CB 1.060 39.513 38.487 -0.057 0.000 1.203 58 N HN 0.294 nan 8.380 nan 0.000 0.496 59 W N 0.114 121.549 121.300 0.224 0.000 2.915 59 W HA 0.534 5.194 4.660 0.000 0.000 0.337 59 W C -0.724 175.961 176.519 0.276 0.000 1.102 59 W CA -0.565 56.886 57.345 0.178 0.000 1.224 59 W CB 0.755 30.218 29.460 0.006 0.000 1.416 59 W HN 0.350 nan 8.180 nan 0.000 0.503 60 N N 0.800 119.750 118.700 0.415 0.000 2.380 60 N HA 0.753 5.493 4.740 0.000 0.000 0.290 60 N C -1.806 173.893 175.510 0.314 0.000 1.236 60 N CA -0.764 52.542 53.050 0.427 0.000 0.780 60 N CB 1.710 40.347 38.487 0.249 0.000 1.438 60 N HN 0.116 nan 8.380 nan 0.000 0.491 61 F N 0.071 120.156 119.950 0.225 0.000 2.547 61 F HA 0.437 4.964 4.527 0.000 0.000 0.316 61 F C -0.556 175.419 175.800 0.290 0.000 1.121 61 F CA -0.766 57.415 58.000 0.302 0.000 0.911 61 F CB 1.749 40.819 39.000 0.116 0.000 1.179 61 F HN 0.331 nan 8.300 nan 0.000 0.443 62 D N 3.808 124.524 120.400 0.527 0.000 2.881 62 D HA 0.160 4.800 4.640 0.000 0.000 0.238 62 D C -1.790 174.530 176.300 0.033 0.000 1.368 62 D CA 0.135 54.264 54.000 0.214 0.000 0.871 62 D CB 0.222 41.034 40.800 0.020 0.000 1.516 62 D HN 0.165 nan 8.370 nan 0.000 0.544 63 F N 0.208 120.194 119.950 0.059 0.000 2.561 63 F HA 0.653 5.180 4.527 0.000 0.000 0.321 63 F C 1.310 177.126 175.800 0.026 0.000 1.065 63 F CA -0.614 57.409 58.000 0.038 0.000 0.934 63 F CB 1.811 40.856 39.000 0.076 0.000 1.215 63 F HN 0.075 nan 8.300 nan 0.000 0.471 64 G N 1.464 110.356 108.800 0.153 0.000 2.572 64 G HA2 0.478 4.438 3.960 0.000 0.000 0.261 64 G HA3 0.478 4.438 3.960 0.000 0.000 0.261 64 G C 0.035 175.008 174.900 0.122 0.000 1.197 64 G CA -0.509 44.651 45.100 0.100 0.000 0.870 64 G HN 0.569 nan 8.290 nan 0.000 0.548 65 L N -0.936 120.342 121.223 0.093 0.000 2.776 65 L HA 0.455 4.795 4.340 0.000 0.000 0.165 65 L C 0.392 177.344 176.870 0.136 0.000 1.145 65 L CA -0.505 54.394 54.840 0.098 0.000 1.230 65 L CB 0.095 42.201 42.059 0.078 0.000 2.044 65 L HN 0.200 nan 8.230 nan 0.000 0.484 66 L N -0.529 120.793 121.223 0.164 0.000 2.386 66 L HA 0.397 4.737 4.340 0.000 0.000 0.271 66 L C 0.070 177.076 176.870 0.227 0.000 0.993 66 L CA -0.761 54.213 54.840 0.224 0.000 0.819 66 L CB 1.736 43.964 42.059 0.281 0.000 1.294 66 L HN 0.540 nan 8.230 nan 0.000 0.414 67 G N 0.182 109.157 108.800 0.292 0.000 2.428 67 G HA2 0.133 4.093 3.960 0.000 0.000 0.290 67 G HA3 0.133 4.093 3.960 0.000 0.000 0.290 67 G C 0.934 175.844 174.900 0.017 0.000 0.996 67 G CA -0.004 45.175 45.100 0.131 0.000 1.406 67 G HN 0.766 nan 8.290 nan 0.000 0.445 68 T N -0.230 114.325 114.554 0.001 0.000 3.317 68 T HA 0.018 4.368 4.350 0.000 0.000 0.250 68 T C 1.920 176.389 174.700 -0.386 0.000 1.106 68 T CA 0.637 62.697 62.100 -0.068 0.000 0.986 68 T CB -0.065 68.862 68.868 0.098 0.000 1.010 68 T HN 0.533 nan 8.240 nan 0.000 0.560 69 T N 1.029 115.374 114.554 -0.347 0.000 2.764 69 T HA 0.234 4.584 4.350 0.000 0.000 0.243 69 T C 1.123 175.562 174.700 -0.435 0.000 1.065 69 T CA -0.374 61.531 62.100 -0.325 0.000 1.219 69 T CB -0.886 67.872 68.868 -0.183 0.000 0.918 69 T HN 0.373 nan 8.240 nan 0.000 0.409 70 L N 1.129 122.118 121.223 -0.389 0.000 2.594 70 L HA -0.070 4.270 4.340 0.000 0.000 0.323 70 L C 1.682 178.378 176.870 -0.290 0.000 1.306 70 L CA 0.003 54.653 54.840 -0.316 0.000 0.841 70 L CB -0.013 41.845 42.059 -0.336 0.000 1.055 70 L HN 0.346 nan 8.230 nan 0.000 0.565 71 L N 0.329 121.461 121.223 -0.153 0.000 2.515 71 L HA 0.253 4.593 4.340 0.000 0.000 0.223 71 L C 0.310 177.170 176.870 -0.018 0.000 1.079 71 L CA 1.024 55.826 54.840 -0.063 0.000 0.857 71 L CB 0.060 42.093 42.059 -0.043 0.000 1.050 71 L HN 0.679 nan 8.230 nan 0.000 0.476 72 N N -1.871 116.798 118.700 -0.052 0.000 3.102 72 N HA 0.601 5.341 4.740 0.000 0.000 0.299 72 N C -1.705 173.761 175.510 -0.074 0.000 1.482 72 N CA -0.597 52.435 53.050 -0.030 0.000 0.785 72 N CB 1.236 39.711 38.487 -0.020 0.000 1.680 72 N HN -0.185 nan 8.380 nan 0.000 0.594 73 L N 1.062 122.266 121.223 -0.031 0.000 2.333 73 L HA 0.483 4.823 4.340 0.000 0.000 0.280 73 L C -0.877 176.007 176.870 0.023 0.000 1.004 73 L CA -1.037 53.789 54.840 -0.023 0.000 0.820 73 L CB 1.309 43.415 42.059 0.079 0.000 1.247 73 L HN 0.626 nan 8.230 nan 0.000 0.416 74 D N 2.683 123.104 120.400 0.035 0.000 2.193 74 D HA 0.298 4.938 4.640 0.000 0.000 0.249 74 D C 0.834 177.190 176.300 0.093 0.000 1.034 74 D CA -0.340 53.690 54.000 0.049 0.000 0.902 74 D CB 2.250 43.067 40.800 0.027 0.000 1.182 74 D HN 0.519 nan 8.370 nan 0.000 0.436 75 A N 3.577 126.433 122.820 0.061 0.000 1.906 75 A HA -0.420 3.900 4.320 0.000 0.000 0.222 75 A C 1.957 179.580 177.584 0.065 0.000 1.282 75 A CA 2.752 54.822 52.037 0.054 0.000 0.675 75 A CB -1.451 17.569 19.000 0.032 0.000 0.838 75 A HN 0.826 nan 8.150 nan 0.000 0.469 76 N N -1.828 116.912 118.700 0.066 0.000 2.132 76 N HA -0.258 4.482 4.740 0.000 0.000 0.191 76 N C 1.550 177.118 175.510 0.096 0.000 1.015 76 N CA 2.266 55.355 53.050 0.065 0.000 0.864 76 N CB -0.472 38.051 38.487 0.061 0.000 1.006 76 N HN 0.582 nan 8.380 nan 0.000 0.430 77 Y N 0.558 120.856 120.300 -0.003 0.000 2.128 77 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 77 Y C 2.114 178.010 175.900 -0.005 0.000 1.154 77 Y CA 1.672 59.770 58.100 -0.003 0.000 1.149 77 Y CB -0.660 37.798 38.460 -0.003 0.000 0.976 77 Y HN -0.009 nan 8.280 nan 0.000 0.505 78 V N 0.425 120.336 119.914 -0.006 0.000 2.214 78 V HA -0.323 3.797 4.120 0.000 0.000 0.245 78 V C 2.383 178.405 176.094 -0.119 0.000 1.047 78 V CA 2.271 64.510 62.300 -0.101 0.000 0.998 78 V CB -0.944 30.871 31.823 -0.014 0.000 0.633 78 V HN 0.293 nan 8.190 nan 0.000 0.446 79 E N 0.920 121.089 120.200 -0.052 0.000 2.169 79 E HA -0.267 4.083 4.350 0.000 0.000 0.202 79 E C 2.356 178.927 176.600 -0.049 0.000 1.016 79 E CA 2.354 58.732 56.400 -0.037 0.000 0.817 79 E CB -0.784 28.909 29.700 -0.011 0.000 0.736 79 E HN 0.883 nan 8.360 nan 0.000 0.462 80 T N -1.988 112.523 114.554 -0.072 0.000 3.035 80 T HA 0.192 4.542 4.350 0.000 0.000 0.268 80 T C 1.848 176.493 174.700 -0.093 0.000 1.109 80 T CA 0.981 63.042 62.100 -0.064 0.000 1.119 80 T CB 0.138 68.973 68.868 -0.054 0.000 0.900 80 T HN 0.169 nan 8.240 nan 0.000 0.503 81 A N 1.909 124.622 122.820 -0.178 0.000 1.887 81 A HA 0.282 4.602 4.320 0.000 0.000 0.210 81 A C 2.510 180.031 177.584 -0.105 0.000 1.221 81 A CA 0.409 52.327 52.037 -0.198 0.000 0.635 81 A CB -0.480 18.292 19.000 -0.380 0.000 0.881 81 A HN 0.358 nan 8.150 nan 0.000 0.456 82 R N 0.214 120.655 120.500 -0.098 0.000 2.133 82 R HA -0.186 4.154 4.340 0.000 0.000 0.247 82 R C 2.132 178.442 176.300 0.016 0.000 1.151 82 R CA 1.524 57.596 56.100 -0.045 0.000 0.971 82 R CB -0.373 29.906 30.300 -0.035 0.000 0.866 82 R HN 0.656 nan 8.270 nan 0.000 0.447 83 N N -0.021 118.695 118.700 0.028 0.000 2.223 83 N HA -0.128 4.612 4.740 0.000 0.000 0.185 83 N C 1.038 176.641 175.510 0.155 0.000 1.016 83 N CA 1.663 54.759 53.050 0.076 0.000 0.863 83 N CB 0.067 38.585 38.487 0.052 0.000 0.983 83 N HN 0.140 nan 8.380 nan 0.000 0.429 84 T N 1.086 115.734 114.554 0.157 0.000 2.942 84 T HA 0.146 4.496 4.350 0.000 0.000 0.265 84 T C 2.054 176.871 174.700 0.195 0.000 1.062 84 T CA 0.310 62.559 62.100 0.250 0.000 1.139 84 T CB 0.208 69.208 68.868 0.220 0.000 0.883 84 T HN 0.191 nan 8.240 nan 0.000 0.468 85 I N 1.583 122.208 120.570 0.092 0.000 2.142 85 I HA -0.168 4.002 4.170 0.000 0.000 0.240 85 I C 2.255 178.489 176.117 0.195 0.000 1.078 85 I CA 1.179 62.524 61.300 0.074 0.000 1.343 85 I CB -0.442 37.550 38.000 -0.014 0.000 1.046 85 I HN 0.125 nan 8.210 nan 0.000 0.405 86 D N 0.196 120.698 120.400 0.171 0.000 2.239 86 D HA -0.256 4.384 4.640 0.000 0.000 0.202 86 D C 1.864 178.327 176.300 0.271 0.000 0.993 86 D CA 1.515 55.625 54.000 0.184 0.000 0.874 86 D CB -0.224 40.666 40.800 0.151 0.000 0.922 86 D HN 0.405 nan 8.370 nan 0.000 0.464 87 Y N -0.209 120.213 120.300 0.204 0.000 2.337 87 Y HA -0.085 4.465 4.550 0.000 0.000 0.293 87 Y C 1.784 177.731 175.900 0.079 0.000 1.123 87 Y CA 0.781 58.978 58.100 0.161 0.000 1.201 87 Y CB -0.259 38.287 38.460 0.143 0.000 1.011 87 Y HN -0.180 nan 8.280 nan 0.000 0.545 88 F N -1.245 118.683 119.950 -0.036 0.000 2.234 88 F HA -0.114 4.413 4.527 0.000 0.000 0.296 88 F C 2.270 178.054 175.800 -0.027 0.000 1.089 88 F CA 1.133 59.086 58.000 -0.078 0.000 1.343 88 F CB -1.040 37.943 39.000 -0.028 0.000 1.040 88 F HN -0.176 nan 8.300 nan 0.000 0.498 89 V N 0.204 120.223 119.914 0.176 0.000 2.214 89 V HA -0.349 3.771 4.120 0.000 0.000 0.244 89 V C 2.094 178.187 176.094 -0.001 0.000 1.045 89 V CA 2.285 64.629 62.300 0.074 0.000 0.993 89 V CB -0.936 30.932 31.823 0.075 0.000 0.633 89 V HN 0.200 nan 8.190 nan 0.000 0.449 90 D N -0.843 119.574 120.400 0.029 0.000 2.322 90 D HA -0.234 4.406 4.640 0.000 0.000 0.210 90 D C 1.627 177.850 176.300 -0.128 0.000 0.983 90 D CA 1.206 55.226 54.000 0.034 0.000 0.902 90 D CB -0.139 40.752 40.800 0.153 0.000 0.905 90 D HN 0.441 nan 8.370 nan 0.000 0.483 91 F N 0.071 119.694 119.950 -0.546 0.000 2.092 91 F HA -0.045 4.482 4.527 0.000 0.000 0.286 91 F C 2.231 177.611 175.800 -0.699 0.000 1.116 91 F CA 0.933 58.266 58.000 -1.112 0.000 1.185 91 F CB -0.832 37.463 39.000 -1.175 0.000 1.034 91 F HN -0.125 nan 8.300 nan 0.000 0.479 92 V N 1.100 120.665 119.914 -0.581 0.000 2.277 92 V HA -0.400 3.720 4.120 0.000 0.000 0.253 92 V C 2.168 178.012 176.094 -0.416 0.000 1.067 92 V CA 2.385 64.369 62.300 -0.526 0.000 1.047 92 V CB -1.111 30.596 31.823 -0.192 0.000 0.649 92 V HN 0.440 nan 8.190 nan 0.000 0.447 93 D N 0.418 120.659 120.400 -0.265 0.000 2.127 93 D HA -0.229 4.411 4.640 0.000 0.000 0.190 93 D C 2.056 178.239 176.300 -0.195 0.000 1.000 93 D CA 1.893 55.799 54.000 -0.157 0.000 0.839 93 D CB -0.338 40.422 40.800 -0.067 0.000 0.955 93 D HN 0.389 nan 8.370 nan 0.000 0.446 94 N N -0.543 118.010 118.700 -0.245 0.000 2.289 94 N HA -0.118 4.622 4.740 0.000 0.000 0.184 94 N C 1.856 177.189 175.510 -0.295 0.000 1.016 94 N CA 0.746 53.683 53.050 -0.188 0.000 0.872 94 N CB 0.119 38.616 38.487 0.018 0.000 0.973 94 N HN 0.177 nan 8.380 nan 0.000 0.433 95 V N 0.555 120.146 119.914 -0.537 0.000 2.283 95 V HA -0.202 3.918 4.120 0.000 0.000 0.243 95 V C 2.602 178.540 176.094 -0.260 0.000 1.039 95 V CA 1.036 63.044 62.300 -0.487 0.000 1.016 95 V CB -0.714 30.669 31.823 -0.733 0.000 0.650 95 V HN 0.319 nan 8.190 nan 0.000 0.449 96 C N 0.337 119.498 119.300 -0.232 0.000 2.396 96 C HA -0.276 4.184 4.460 0.000 0.000 0.281 96 C C 2.977 177.919 174.990 -0.079 0.000 1.208 96 C CA 1.917 60.860 59.018 -0.125 0.000 1.754 96 C CB -1.030 26.651 27.740 -0.098 0.000 2.044 96 C HN 0.536 nan 8.230 nan 0.000 0.449 97 M N 0.387 119.940 119.600 -0.078 0.000 2.116 97 M HA -0.247 4.233 4.480 0.000 0.000 0.255 97 M C 1.749 178.013 176.300 -0.059 0.000 1.075 97 M CA 2.387 57.656 55.300 -0.051 0.000 1.087 97 M CB -1.033 31.515 32.600 -0.085 0.000 1.340 97 M HN 0.453 nan 8.290 nan 0.000 0.402 98 D N 0.165 120.513 120.400 -0.087 0.000 2.178 98 D HA -0.187 4.453 4.640 0.000 0.000 0.201 98 D C 1.782 178.071 176.300 -0.018 0.000 0.980 98 D CA 1.231 55.197 54.000 -0.057 0.000 0.842 98 D CB 0.086 40.855 40.800 -0.052 0.000 0.948 98 D HN 0.347 nan 8.370 nan 0.000 0.472 99 E N -1.119 119.070 120.200 -0.018 0.000 2.474 99 E HA 0.166 4.516 4.350 0.000 0.000 0.195 99 E C 1.239 177.870 176.600 0.052 0.000 1.039 99 E CA 0.107 56.515 56.400 0.013 0.000 0.881 99 E CB -0.030 29.666 29.700 -0.006 0.000 0.970 99 E HN 0.264 nan 8.360 nan 0.000 0.486 100 M N 0.152 119.783 119.600 0.052 0.000 2.505 100 M HA 0.086 4.566 4.480 0.000 0.000 0.230 100 M C 0.871 177.245 176.300 0.123 0.000 1.153 100 M CA 0.075 55.432 55.300 0.096 0.000 0.997 100 M CB 0.810 33.456 32.600 0.076 0.000 1.606 100 M HN 0.186 nan 8.290 nan 0.000 0.481 101 V N -3.461 116.518 119.914 0.108 0.000 3.371 101 V HA 0.285 4.405 4.120 0.000 0.000 0.246 101 V C 0.711 176.883 176.094 0.130 0.000 1.303 101 V CA -0.359 62.016 62.300 0.125 0.000 1.156 101 V CB -0.080 31.797 31.823 0.090 0.000 0.929 101 V HN 0.198 nan 8.190 nan 0.000 0.459 102 R N 2.669 123.228 120.500 0.098 0.000 2.438 102 R HA 0.538 4.878 4.340 0.000 0.000 0.287 102 R C -0.254 176.095 176.300 0.081 0.000 1.077 102 R CA 0.146 56.292 56.100 0.077 0.000 1.034 102 R CB 0.530 30.860 30.300 0.050 0.000 0.993 102 R HN 0.706 nan 8.270 nan 0.000 0.459 103 E N 0.629 120.853 120.200 0.038 0.000 2.339 103 E HA 0.567 4.917 4.350 0.000 0.000 0.262 103 E C -1.002 175.569 176.600 -0.049 0.000 0.934 103 E CA -1.129 55.248 56.400 -0.037 0.000 0.802 103 E CB 2.184 31.809 29.700 -0.125 0.000 1.275 103 E HN 0.352 nan 8.360 nan 0.000 0.427 104 S N -0.070 115.578 115.700 -0.087 0.000 2.584 104 S HA 0.043 4.513 4.470 0.000 0.000 0.280 104 S C -0.059 174.495 174.600 -0.077 0.000 1.162 104 S CA -0.485 57.680 58.200 -0.059 0.000 0.951 104 S CB 1.432 64.617 63.200 -0.025 0.000 1.108 104 S HN 0.544 nan 8.310 nan 0.000 0.464 105 Q N 3.497 123.257 119.800 -0.068 0.000 1.941 105 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 105 Q C 2.292 178.261 176.000 -0.051 0.000 0.982 105 Q CA 1.603 57.367 55.803 -0.066 0.000 0.839 105 Q CB -0.367 28.339 28.738 -0.052 0.000 0.904 105 Q HN 0.830 nan 8.270 nan 0.000 0.427 106 R N 0.982 121.460 120.500 -0.036 0.000 2.196 106 R HA -0.123 4.217 4.340 0.000 0.000 0.227 106 R C 0.579 176.863 176.300 -0.027 0.000 1.108 106 R CA 1.262 57.345 56.100 -0.028 0.000 0.884 106 R CB -1.306 28.982 30.300 -0.020 0.000 0.839 106 R HN 0.125 nan 8.270 nan 0.000 0.431 107 N N 1.134 119.822 118.700 -0.020 0.000 2.936 107 N HA 0.223 4.963 4.740 0.000 0.000 0.243 107 N C -0.042 175.464 175.510 -0.007 0.000 1.149 107 N CA 0.192 53.236 53.050 -0.011 0.000 0.914 107 N CB 1.207 39.695 38.487 0.001 0.000 1.179 107 N HN 0.549 nan 8.380 nan 0.000 0.502 108 G N 0.633 109.420 108.800 -0.021 0.000 3.088 108 G HA2 -0.065 3.895 3.960 0.000 0.000 0.212 108 G HA3 -0.065 3.895 3.960 0.000 0.000 0.212 108 G C 1.283 176.198 174.900 0.024 0.000 1.173 108 G CA 0.038 45.125 45.100 -0.022 0.000 0.779 108 G HN 0.464 nan 8.290 nan 0.000 0.540 109 I N 0.725 121.317 120.570 0.036 0.000 2.556 109 I HA 0.508 4.678 4.170 0.000 0.000 0.251 109 I C 1.719 177.935 176.117 0.166 0.000 1.105 109 I CA 0.120 61.467 61.300 0.078 0.000 1.436 109 I CB -0.185 37.821 38.000 0.010 0.000 1.139 109 I HN 0.063 nan 8.210 nan 0.000 0.438 110 A N 1.490 124.382 122.820 0.120 0.000 2.346 110 A HA 0.453 4.773 4.320 0.000 0.000 0.255 110 A C -2.250 175.404 177.584 0.116 0.000 1.113 110 A CA -0.813 51.307 52.037 0.139 0.000 0.798 110 A CB -1.277 17.774 19.000 0.085 0.000 1.073 110 A HN 0.249 nan 8.150 nan 0.000 0.502 111 P HA 0.102 nan 4.420 nan 0.000 0.268 111 P C 0.083 177.404 177.300 0.035 0.000 1.208 111 P CA 0.083 63.213 63.100 0.051 0.000 0.777 111 P CB 0.525 32.236 31.700 0.020 0.000 0.875 112 Q N 0.103 119.920 119.800 0.027 0.000 2.652 112 Q HA 0.075 4.415 4.340 0.000 0.000 0.211 112 Q C 0.576 176.582 176.000 0.009 0.000 0.858 112 Q CA 0.546 56.362 55.803 0.021 0.000 0.895 112 Q CB -1.124 27.632 28.738 0.030 0.000 1.194 112 Q HN 0.605 nan 8.270 nan 0.000 0.645 113 S N 2.256 117.961 115.700 0.008 0.000 2.558 113 S HA -0.030 4.440 4.470 0.000 0.000 0.287 113 S C 0.531 175.129 174.600 -0.004 0.000 1.321 113 S CA -0.057 58.146 58.200 0.005 0.000 1.048 113 S CB 0.578 63.779 63.200 0.003 0.000 0.844 113 S HN 0.065 nan 8.310 nan 0.000 0.512 114 D N 2.338 122.739 120.400 0.001 0.000 2.221 114 D HA -0.061 4.579 4.640 0.000 0.000 0.204 114 D C 1.979 178.262 176.300 -0.029 0.000 0.982 114 D CA 1.453 55.443 54.000 -0.017 0.000 0.857 114 D CB -0.482 40.317 40.800 -0.001 0.000 0.934 114 D HN 0.604 nan 8.370 nan 0.000 0.475 115 S N 0.498 116.216 115.700 0.029 0.000 2.338 115 S HA -0.120 4.350 4.470 0.000 0.000 0.218 115 S C 1.834 176.464 174.600 0.051 0.000 1.032 115 S CA 0.486 58.751 58.200 0.109 0.000 0.999 115 S CB -0.305 62.968 63.200 0.121 0.000 0.905 115 S HN 0.171 nan 8.310 nan 0.000 0.439 116 L N 2.165 123.385 121.223 -0.004 0.000 2.072 116 L HA 0.118 4.458 4.340 0.000 0.000 0.205 116 L C 2.303 179.125 176.870 -0.081 0.000 1.079 116 L CA 1.600 56.416 54.840 -0.040 0.000 0.752 116 L CB -0.723 41.311 42.059 -0.043 0.000 0.906 116 L HN 0.142 nan 8.230 nan 0.000 0.436 117 R N -0.158 120.302 120.500 -0.068 0.000 2.153 117 R HA -0.283 4.057 4.340 0.000 0.000 0.252 117 R C 2.375 178.592 176.300 -0.139 0.000 1.158 117 R CA 2.178 58.232 56.100 -0.077 0.000 0.975 117 R CB -0.253 30.015 30.300 -0.054 0.000 0.871 117 R HN 0.406 nan 8.270 nan 0.000 0.450 118 K N 0.226 120.504 120.400 -0.204 0.000 2.217 118 K HA -0.067 4.253 4.320 0.000 0.000 0.202 118 K C 2.013 178.270 176.600 -0.571 0.000 1.051 118 K CA 0.853 56.935 56.287 -0.342 0.000 0.952 118 K CB 0.072 32.303 32.500 -0.449 0.000 0.736 118 K HN 0.224 nan 8.250 nan 0.000 0.453 119 L N 0.474 121.424 121.223 -0.456 0.000 2.109 119 L HA -0.106 4.234 4.340 0.000 0.000 0.207 119 L C 2.274 178.939 176.870 -0.342 0.000 1.086 119 L CA 1.141 55.651 54.840 -0.551 0.000 0.760 119 L CB -0.509 41.420 42.059 -0.217 0.000 0.910 119 L HN 0.211 nan 8.230 nan 0.000 0.437 120 S N 0.195 115.786 115.700 -0.183 0.000 2.537 120 S HA -0.044 4.426 4.470 0.000 0.000 0.240 120 S C 1.318 175.887 174.600 -0.052 0.000 0.981 120 S CA 0.240 58.396 58.200 -0.073 0.000 0.948 120 S CB -1.303 61.877 63.200 -0.032 0.000 0.759 120 S HN 0.359 nan 8.310 nan 0.000 0.531 121 G N 1.216 109.942 108.800 -0.124 0.000 2.562 121 G HA2 0.302 4.262 3.960 0.000 0.000 0.233 121 G HA3 0.302 4.262 3.960 0.000 0.000 0.233 121 G C 0.625 175.596 174.900 0.119 0.000 1.266 121 G CA -0.095 44.999 45.100 -0.010 0.000 0.852 121 G HN 0.269 nan 8.290 nan 0.000 0.581 122 I N 0.673 121.322 120.570 0.131 0.000 2.252 122 I HA -0.116 4.054 4.170 0.000 0.000 0.245 122 I C 2.759 178.985 176.117 0.183 0.000 1.102 122 I CA 1.715 63.094 61.300 0.133 0.000 1.385 122 I CB -0.220 37.832 38.000 0.087 0.000 1.064 122 I HN 0.731 nan 8.210 nan 0.000 0.414 123 K N -0.576 119.954 120.400 0.217 0.000 2.520 123 K HA -0.173 4.147 4.320 0.000 0.000 0.197 123 K C 1.234 177.869 176.600 0.059 0.000 1.044 123 K CA 1.609 57.968 56.287 0.119 0.000 0.938 123 K CB -0.636 31.887 32.500 0.040 0.000 0.767 123 K HN 0.324 nan 8.250 nan 0.000 0.481 124 F N 0.974 120.933 119.950 0.015 0.000 2.717 124 F HA 0.251 4.778 4.527 0.000 0.000 0.297 124 F C 1.885 177.698 175.800 0.022 0.000 1.113 124 F CA -0.383 57.627 58.000 0.016 0.000 1.319 124 F CB 0.070 39.087 39.000 0.028 0.000 1.097 124 F HN -0.151 nan 8.300 nan 0.000 0.595 125 K N 1.200 121.735 120.400 0.225 0.000 2.444 125 K HA -0.120 4.200 4.320 0.000 0.000 0.200 125 K C 1.359 178.024 176.600 0.108 0.000 1.045 125 K CA 0.876 57.250 56.287 0.145 0.000 0.934 125 K CB -0.240 32.328 32.500 0.115 0.000 0.756 125 K HN 0.002 nan 8.250 nan 0.000 0.477 126 R N 0.368 120.917 120.500 0.081 0.000 2.858 126 R HA 0.017 4.357 4.340 0.000 0.000 0.228 126 R C 0.393 176.718 176.300 0.041 0.000 1.471 126 R CA 0.543 56.669 56.100 0.044 0.000 1.342 126 R CB -0.202 30.099 30.300 0.002 0.000 1.152 126 R HN 0.373 nan 8.270 nan 0.000 0.521 127 I N -2.294 118.320 120.570 0.074 0.000 4.779 127 I HA 0.011 4.181 4.170 0.000 0.000 0.339 127 I C 0.421 176.604 176.117 0.111 0.000 1.293 127 I CA -0.522 60.814 61.300 0.061 0.000 1.324 127 I CB 0.119 38.150 38.000 0.052 0.000 1.424 127 I HN -0.048 nan 8.210 nan 0.000 0.489 128 N N 2.874 121.663 118.700 0.148 0.000 2.283 128 N HA 0.072 4.812 4.740 0.000 0.000 0.236 128 N C -0.782 174.920 175.510 0.320 0.000 1.252 128 N CA 1.012 54.187 53.050 0.209 0.000 0.856 128 N CB 0.388 38.977 38.487 0.169 0.000 1.099 128 N HN 0.180 nan 8.380 nan 0.000 0.444 129 F N 0.874 120.891 119.950 0.112 0.000 2.780 129 F HA 0.148 4.675 4.527 0.000 0.000 0.320 129 F C -1.358 174.528 175.800 0.142 0.000 1.118 129 F CA -1.026 57.031 58.000 0.094 0.000 0.964 129 F CB 0.269 39.299 39.000 0.050 0.000 1.249 129 F HN 0.556 nan 8.300 nan 0.000 0.455 130 D N 3.843 123.829 120.400 -0.691 0.000 3.218 130 D HA -0.269 4.371 4.640 0.000 0.000 0.213 130 D C -0.547 175.791 176.300 0.063 0.000 1.192 130 D CA 1.311 54.990 54.000 -0.535 0.000 0.940 130 D CB -0.501 39.682 40.800 -1.028 0.000 0.841 130 D HN 0.750 nan 8.370 nan 0.000 0.391 131 N N 0.873 119.625 118.700 0.087 0.000 3.209 131 N HA 0.079 4.819 4.740 0.000 0.000 0.309 131 N C 0.910 176.395 175.510 -0.040 0.000 1.384 131 N CA 0.136 53.215 53.050 0.049 0.000 1.173 131 N CB 0.424 38.862 38.487 -0.082 0.000 1.460 131 N HN 0.267 nan 8.380 nan 0.000 0.534 132 S N -1.350 114.376 115.700 0.043 0.000 2.575 132 S HA -0.011 4.459 4.470 0.000 0.000 0.215 132 S C 0.909 175.526 174.600 0.028 0.000 0.966 132 S CA -0.536 57.669 58.200 0.009 0.000 0.911 132 S CB 0.325 63.528 63.200 0.005 0.000 0.780 132 S HN 0.163 nan 8.310 nan 0.000 0.514 133 S N 2.185 117.924 115.700 0.064 0.000 2.437 133 S HA 0.133 4.603 4.470 0.000 0.000 0.304 133 S C 1.135 175.762 174.600 0.044 0.000 1.167 133 S CA -0.355 57.901 58.200 0.094 0.000 1.106 133 S CB -0.148 63.191 63.200 0.231 0.000 1.099 133 S HN 0.589 nan 8.310 nan 0.000 0.524 134 E N 3.745 123.981 120.200 0.061 0.000 2.435 134 E HA -0.335 4.015 4.350 0.000 0.000 0.242 134 E C 0.501 177.099 176.600 -0.003 0.000 1.125 134 E CA 2.384 58.800 56.400 0.026 0.000 1.067 134 E CB -0.270 29.482 29.700 0.087 0.000 0.903 134 E HN 0.941 nan 8.360 nan 0.000 0.466 135 Y N -0.496 119.800 120.300 -0.008 0.000 2.184 135 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 135 Y C 2.216 178.149 175.900 0.054 0.000 1.129 135 Y CA 1.228 59.378 58.100 0.084 0.000 1.144 135 Y CB -0.392 38.174 38.460 0.175 0.000 0.995 135 Y HN 0.209 nan 8.280 nan 0.000 0.513 136 I N 0.295 120.895 120.570 0.050 0.000 2.315 136 I HA -0.225 3.945 4.170 0.000 0.000 0.248 136 I C 2.286 178.375 176.117 -0.046 0.000 1.117 136 I CA 1.496 62.739 61.300 -0.095 0.000 1.404 136 I CB -0.608 37.006 38.000 -0.644 0.000 1.071 136 I HN 0.264 nan 8.210 nan 0.000 0.419 137 E N 0.378 120.511 120.200 -0.113 0.000 2.086 137 E HA -0.292 4.058 4.350 0.000 0.000 0.200 137 E C 1.722 178.265 176.600 -0.095 0.000 1.012 137 E CA 1.705 58.042 56.400 -0.104 0.000 0.812 137 E CB -0.149 29.479 29.700 -0.120 0.000 0.743 137 E HN 0.585 nan 8.360 nan 0.000 0.453 138 N N -0.116 118.488 118.700 -0.161 0.000 2.409 138 N HA -0.121 4.619 4.740 0.000 0.000 0.179 138 N C 1.453 176.936 175.510 -0.044 0.000 1.032 138 N CA 0.520 53.437 53.050 -0.223 0.000 0.898 138 N CB -0.259 37.855 38.487 -0.623 0.000 0.971 138 N HN 0.439 nan 8.380 nan 0.000 0.441 139 W N 2.853 124.106 121.300 -0.079 0.000 2.358 139 W HA -0.055 4.605 4.660 0.000 0.000 0.303 139 W C 1.435 177.941 176.519 -0.022 0.000 1.208 139 W CA 0.925 58.267 57.345 -0.005 0.000 1.274 139 W CB -0.452 29.021 29.460 0.022 0.000 1.138 139 W HN 0.032 nan 8.180 nan 0.000 0.515 140 N N 1.063 119.910 118.700 0.244 0.000 2.028 140 N HA -0.193 4.547 4.740 0.000 0.000 0.194 140 N C 2.008 177.508 175.510 -0.017 0.000 1.050 140 N CA 2.242 55.379 53.050 0.145 0.000 0.848 140 N CB -1.134 37.420 38.487 0.113 0.000 1.038 140 N HN 0.211 nan 8.380 nan 0.000 0.423 141 L N 1.379 122.578 121.223 -0.040 0.000 2.283 141 L HA -0.209 4.131 4.340 0.000 0.000 0.217 141 L C 2.510 179.323 176.870 -0.095 0.000 1.104 141 L CA 1.141 55.940 54.840 -0.067 0.000 0.772 141 L CB -0.411 41.599 42.059 -0.083 0.000 0.899 141 L HN 0.337 nan 8.230 nan 0.000 0.439 142 Q N 0.002 119.713 119.800 -0.147 0.000 2.250 142 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 142 Q C 1.780 177.659 176.000 -0.201 0.000 0.941 142 Q CA 0.746 56.438 55.803 -0.185 0.000 0.872 142 Q CB 0.075 28.663 28.738 -0.250 0.000 0.965 142 Q HN 0.494 nan 8.270 nan 0.000 0.480 143 N N 1.313 119.885 118.700 -0.214 0.000 2.106 143 N HA -0.085 4.655 4.740 0.000 0.000 0.188 143 N C 1.335 176.799 175.510 -0.077 0.000 1.029 143 N CA 0.970 53.932 53.050 -0.148 0.000 0.848 143 N CB -0.042 38.405 38.487 -0.067 0.000 1.007 143 N HN 0.255 nan 8.380 nan 0.000 0.423 144 R N 0.825 121.291 120.500 -0.056 0.000 2.323 144 R HA 0.186 4.526 4.340 0.000 0.000 0.198 144 R C -0.185 176.087 176.300 -0.045 0.000 0.988 144 R CA -0.065 56.013 56.100 -0.036 0.000 1.041 144 R CB 0.074 30.360 30.300 -0.023 0.000 0.926 144 R HN 0.136 nan 8.270 nan 0.000 0.476 145 R N 1.412 121.873 120.500 -0.065 0.000 2.992 145 R HA -0.215 4.125 4.340 0.000 0.000 0.263 145 R C -0.673 175.596 176.300 -0.051 0.000 0.902 145 R CA 0.697 56.759 56.100 -0.063 0.000 0.667 145 R CB -1.371 28.898 30.300 -0.052 0.000 1.504 145 R HN 0.442 nan 8.270 nan 0.000 0.489 146 Q N -0.106 119.660 119.800 -0.056 0.000 2.687 146 Q HA 0.387 4.727 4.340 0.000 0.000 0.305 146 Q C -0.477 175.493 176.000 -0.050 0.000 1.006 146 Q CA -1.174 54.601 55.803 -0.047 0.000 0.763 146 Q CB 2.109 30.821 28.738 -0.043 0.000 1.506 146 Q HN 0.242 nan 8.270 nan 0.000 0.459 147 R N 1.671 122.146 120.500 -0.042 0.000 2.345 147 R HA 0.067 4.407 4.340 0.000 0.000 0.331 147 R C 0.347 176.615 176.300 -0.054 0.000 1.067 147 R CA 0.357 56.434 56.100 -0.039 0.000 0.962 147 R CB 0.077 30.360 30.300 -0.029 0.000 0.987 147 R HN 0.691 nan 8.270 nan 0.000 0.451 148 T N 0.731 115.252 114.554 -0.055 0.000 4.326 148 T HA 0.566 4.916 4.350 0.000 0.000 0.368 148 T C 0.698 175.340 174.700 -0.097 0.000 1.189 148 T CA -0.017 62.024 62.100 -0.099 0.000 0.907 148 T CB 0.454 69.284 68.868 -0.062 0.000 1.887 148 T HN 0.621 nan 8.240 nan 0.000 0.509 149 G N -0.065 108.660 108.800 -0.126 0.000 2.760 149 G HA2 0.362 4.322 3.960 0.000 0.000 0.540 149 G HA3 0.362 4.322 3.960 0.000 0.000 0.540 149 G C -1.246 173.557 174.900 -0.162 0.000 1.476 149 G CA -1.092 44.002 45.100 -0.009 0.000 0.949 149 G HN 0.577 nan 8.290 nan 0.000 0.633 150 F N 0.147 120.181 119.950 0.139 0.000 2.639 150 F HA 0.882 5.409 4.527 0.000 0.000 0.339 150 F C 0.742 176.682 175.800 0.233 0.000 1.071 150 F CA -1.072 57.002 58.000 0.123 0.000 0.994 150 F CB 2.064 41.130 39.000 0.111 0.000 1.341 150 F HN 0.394 nan 8.300 nan 0.000 0.498 151 T N 1.800 116.455 114.554 0.168 0.000 2.807 151 T HA 0.694 5.044 4.350 0.000 0.000 0.279 151 T C -1.500 173.162 174.700 -0.063 0.000 0.993 151 T CA -0.354 61.850 62.100 0.174 0.000 0.970 151 T CB 0.488 69.401 68.868 0.076 0.000 0.950 151 T HN 0.211 nan 8.240 nan 0.000 0.441 152 F N 1.476 121.502 119.950 0.126 0.000 2.578 152 F HA 0.443 4.970 4.527 0.000 0.000 0.311 152 F C -0.064 175.817 175.800 0.135 0.000 1.094 152 F CA -1.276 56.792 58.000 0.113 0.000 0.923 152 F CB 1.370 40.411 39.000 0.068 0.000 1.230 152 F HN 0.543 nan 8.300 nan 0.000 0.450 153 H N 2.467 121.649 119.070 0.186 0.000 2.467 153 H HA 0.399 4.955 4.556 0.000 0.000 0.326 153 H C -0.290 175.106 175.328 0.114 0.000 1.094 153 H CA -1.212 54.906 56.048 0.117 0.000 1.253 153 H CB 1.051 30.851 29.762 0.063 0.000 1.439 153 H HN 0.593 nan 8.280 nan 0.000 0.479 154 K N 4.186 124.425 120.400 -0.268 0.000 4.075 154 K HA -0.136 4.184 4.320 0.000 0.000 0.278 154 K C -2.410 174.135 176.600 -0.093 0.000 0.862 154 K CA 0.446 56.589 56.287 -0.240 0.000 0.762 154 K CB -0.720 31.515 32.500 -0.440 0.000 1.660 154 K HN 0.615 nan 8.250 nan 0.000 0.437 155 P HA -0.092 nan 4.420 nan 0.000 0.271 155 P C -0.550 176.706 177.300 -0.075 0.000 1.238 155 P CA 0.039 63.123 63.100 -0.026 0.000 0.794 155 P CB 0.547 32.175 31.700 -0.120 0.000 0.959 156 N N 1.083 119.738 118.700 -0.075 0.000 2.904 156 N HA 0.143 4.883 4.740 0.000 0.000 0.257 156 N C 0.268 175.885 175.510 0.179 0.000 1.363 156 N CA -0.322 52.739 53.050 0.018 0.000 0.856 156 N CB -0.523 37.872 38.487 -0.153 0.000 1.166 156 N HN 0.210 nan 8.380 nan 0.000 0.499 157 I N 1.037 121.541 120.570 -0.110 0.000 3.265 157 I HA 0.346 4.516 4.170 0.000 0.000 0.282 157 I C -0.340 175.681 176.117 -0.160 0.000 1.207 157 I CA 0.436 61.609 61.300 -0.213 0.000 1.449 157 I CB 0.138 37.852 38.000 -0.476 0.000 1.121 157 I HN 0.133 nan 8.210 nan 0.000 0.442 158 F N 4.209 124.264 119.950 0.174 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.896 173.998 175.800 0.156 0.000 1.122 158 F CA -2.562 55.524 58.000 0.144 0.000 1.120 158 F CB 0.240 39.330 39.000 0.150 0.000 1.142 158 F HN -0.058 nan 8.300 nan 0.000 0.483 159 P HA -0.104 nan 4.420 nan 0.000 0.271 159 P C -0.730 176.736 177.300 0.277 0.000 1.218 159 P CA -0.104 63.113 63.100 0.195 0.000 0.780 159 P CB 0.532 32.284 31.700 0.086 0.000 0.901 160 Y N 2.018 122.426 120.300 0.180 0.000 2.717 160 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 160 Y C 0.356 176.367 175.900 0.184 0.000 1.217 160 Y CA 1.198 59.410 58.100 0.187 0.000 1.506 160 Y CB 0.290 38.841 38.460 0.152 0.000 1.268 160 Y HN 0.339 nan 8.280 nan 0.000 0.561 161 S N 5.113 120.581 115.700 -0.387 0.000 2.689 161 S HA 0.782 5.252 4.470 0.000 0.000 0.274 161 S C -1.584 172.838 174.600 -0.296 0.000 1.176 161 S CA -0.179 57.929 58.200 -0.153 0.000 1.014 161 S CB 0.260 63.570 63.200 0.184 0.000 1.071 161 S HN 1.102 nan 8.310 nan 0.000 0.478 162 A N 3.352 125.956 122.820 -0.361 0.000 2.375 162 A HA 0.872 5.192 4.320 0.000 0.000 0.291 162 A C -0.116 177.235 177.584 -0.389 0.000 1.160 162 A CA -0.436 51.393 52.037 -0.347 0.000 0.747 162 A CB 1.351 20.230 19.000 -0.200 0.000 1.170 162 A HN 0.960 nan 8.150 nan 0.000 0.458 163 S N 1.060 116.198 115.700 -0.936 0.000 2.800 163 S HA 0.925 5.395 4.470 0.000 0.000 0.293 163 S C -1.542 172.260 174.600 -1.329 0.000 1.209 163 S CA -0.260 57.395 58.200 -0.909 0.000 0.884 163 S CB 0.928 63.760 63.200 -0.613 0.000 1.244 163 S HN 1.647 nan 8.310 nan 0.000 0.540 164 F N -0.628 118.780 119.950 -0.904 0.000 2.685 164 F HA 0.846 5.373 4.527 0.000 0.000 0.315 164 F C -1.000 174.772 175.800 -0.048 0.000 1.126 164 F CA -0.637 57.058 58.000 -0.508 0.000 0.950 164 F CB 1.588 40.520 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.864 117.653 114.554 0.392 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.019 173.826 174.700 0.243 0.000 0.985 165 T CA -0.460 61.801 62.100 0.269 0.000 1.008 165 T CB 1.191 70.228 68.868 0.282 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.059 125.405 121.223 0.205 0.000 2.268 166 L HA 0.376 4.716 4.340 0.000 0.000 0.289 166 L C 1.191 178.041 176.870 -0.033 0.000 1.064 166 L CA -0.659 54.209 54.840 0.047 0.000 0.824 166 L CB 0.502 42.552 42.059 -0.015 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.605 121.258 118.700 -0.078 0.000 2.416 167 N HA -0.015 4.725 4.740 0.000 0.000 0.177 167 N C 0.519 175.970 175.510 -0.100 0.000 1.036 167 N CA 0.670 53.670 53.050 -0.083 0.000 0.901 167 N CB 0.475 38.905 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.025 121.450 120.500 -0.124 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.397 174.791 176.300 -0.187 0.000 1.046 168 R CA -0.179 55.843 56.100 -0.130 0.000 0.914 168 R CB 1.278 31.512 30.300 -0.109 0.000 1.191 168 R HN 0.075 nan 8.270 nan 0.000 0.435 169 S N 3.077 118.654 115.700 -0.205 0.000 2.625 169 S HA 0.564 5.034 4.470 0.000 0.000 0.271 169 S C -1.544 172.880 174.600 -0.293 0.000 1.161 169 S CA -0.887 57.121 58.200 -0.320 0.000 0.820 169 S CB 2.403 65.375 63.200 -0.380 0.000 1.137 169 S HN 0.629 nan 8.310 nan 0.000 0.470 170 Q N -0.966 118.592 119.800 -0.404 0.000 2.482 170 Q HA 0.508 4.848 4.340 0.000 0.000 0.286 170 Q C -3.041 172.726 176.000 -0.389 0.000 1.007 170 Q CA -1.741 53.892 55.803 -0.284 0.000 0.801 170 Q CB 0.207 28.848 28.738 -0.160 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.227 nan 4.420 nan 0.000 0.217 171 P C 1.132 178.477 177.300 0.075 0.000 1.158 171 P CA 3.347 66.413 63.100 -0.057 0.000 0.887 171 P CB -0.051 31.648 31.700 -0.001 0.000 0.792 172 A N -1.784 121.060 122.820 0.039 0.000 2.121 172 A HA -0.136 4.184 4.320 0.000 0.000 0.218 172 A C 0.348 178.070 177.584 0.230 0.000 1.154 172 A CA 0.963 53.079 52.037 0.131 0.000 0.679 172 A CB -1.498 17.549 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.528 118.537 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.164 175.519 175.328 0.046 0.000 1.176 173 H CA 0.940 56.946 56.048 -0.071 0.000 1.142 173 H CB -1.177 28.568 29.762 -0.028 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.178 119.300 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.331 176.827 176.300 0.326 0.000 1.114 174 D CA 0.064 54.222 54.000 0.263 0.000 0.837 174 D CB 0.462 41.380 40.800 0.198 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.510 119.260 118.700 0.083 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.477 173.910 175.510 -0.205 0.000 1.466 175 N CA -0.299 52.842 53.050 0.151 0.000 0.751 175 N CB 0.176 38.842 38.487 0.298 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.417 121.176 121.223 -0.772 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.129 176.840 176.870 -0.266 0.000 1.059 176 L CA -0.673 53.786 54.840 -0.634 0.000 0.801 176 L CB 1.406 42.918 42.059 -0.911 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.022 120.532 119.600 -0.150 0.000 2.322 177 M HA 0.635 5.115 4.480 0.000 0.000 0.285 177 M C -0.896 175.206 176.300 -0.330 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.754 34.311 32.600 -0.073 0.000 1.701 177 M HN 0.784 nan 8.290 nan 0.000 0.479 178 G N 2.270 110.613 108.800 -0.762 0.000 2.360 178 G HA2 0.487 4.447 3.960 0.000 0.000 0.276 178 G HA3 0.487 4.447 3.960 0.000 0.000 0.276 178 G C -1.446 172.856 174.900 -0.996 0.000 1.256 178 G CA 0.128 44.839 45.100 -0.649 0.000 0.890 178 G HN 0.920 nan 8.290 nan 0.000 0.486 179 T N -2.001 112.317 114.554 -0.394 0.000 2.896 179 T HA 0.752 5.102 4.350 0.000 0.000 0.297 179 T C -0.248 174.576 174.700 0.206 0.000 1.108 179 T CA -0.371 61.650 62.100 -0.132 0.000 1.004 179 T CB 1.859 70.785 68.868 0.098 0.000 1.159 179 T HN 1.525 nan 8.240 nan 0.000 0.499 180 M N 0.617 120.247 119.600 0.050 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.950 174.015 176.300 -0.558 0.000 1.192 180 M CA -0.858 54.228 55.300 -0.355 0.000 0.886 180 M CB 2.245 34.482 32.600 -0.604 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.951 122.943 121.300 -0.513 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.822 173.772 176.519 0.125 0.000 1.233 181 W CA -1.139 56.059 57.345 -0.244 0.000 1.176 181 W CB 1.003 30.242 29.460 -0.369 0.000 1.477 181 W HN 0.844 nan 8.180 nan 0.000 0.582 182 L N 3.380 124.885 121.223 0.471 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.884 175.130 176.870 0.241 0.000 0.971 182 L CA -0.640 54.359 54.840 0.266 0.000 0.857 182 L CB 1.299 43.480 42.059 0.202 0.000 1.226 182 L HN 0.463 nan 8.230 nan 0.000 0.408 183 N N 4.876 123.697 118.700 0.202 0.000 2.424 183 N HA 0.862 5.602 4.740 0.000 0.000 0.271 183 N C -1.018 174.593 175.510 0.169 0.000 0.985 183 N CA -0.258 52.854 53.050 0.104 0.000 0.921 183 N CB 2.103 40.591 38.487 0.002 0.000 1.149 183 N HN 0.766 nan 8.380 nan 0.000 0.492 184 A N 0.613 123.616 122.820 0.305 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.688 178.510 177.584 0.397 0.000 1.054 184 A CA -0.029 52.229 52.037 0.369 0.000 0.756 184 A CB 0.622 19.835 19.000 0.356 0.000 1.293 184 A HN 0.825 nan 8.150 nan 0.000 0.395 185 G N 1.879 110.901 108.800 0.369 0.000 2.601 185 G HA2 -0.184 3.776 3.960 0.000 0.000 0.306 185 G HA3 -0.184 3.776 3.960 0.000 0.000 0.306 185 G C 1.271 176.261 174.900 0.151 0.000 1.172 185 G CA 1.321 46.562 45.100 0.234 0.000 0.966 185 G HN 2.341 nan 8.290 nan 0.000 0.542 186 S N 0.364 116.155 115.700 0.152 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.303 175.121 174.600 0.363 0.000 0.994 186 S CA 1.032 59.299 58.200 0.112 0.000 0.956 186 S CB 0.871 64.095 63.200 0.039 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.651 121.119 120.200 0.447 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.532 175.240 176.600 0.286 0.000 0.892 187 E CA -0.927 55.682 56.400 0.350 0.000 0.775 187 E CB 1.503 31.329 29.700 0.210 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.755 123.426 120.570 0.168 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.741 175.433 176.117 0.094 0.000 1.056 188 I CA -0.595 60.744 61.300 0.065 0.000 1.057 188 I CB 2.103 40.086 38.000 -0.029 0.000 1.240 188 I HN 0.440 nan 8.210 nan 0.000 0.423 189 Q N 4.696 124.573 119.800 0.127 0.000 2.323 189 Q HA 0.702 5.042 4.340 0.000 0.000 0.271 189 Q C -1.596 174.538 176.000 0.224 0.000 1.048 189 Q CA -0.642 55.243 55.803 0.137 0.000 0.792 189 Q CB 3.718 32.514 28.738 0.097 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.117 121.083 119.914 0.087 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.784 174.297 176.094 -0.022 0.000 1.099 190 V CA -0.342 61.947 62.300 -0.018 0.000 0.920 190 V CB 1.910 33.548 31.823 -0.308 0.000 1.014 190 V HN 0.848 nan 8.190 nan 0.000 0.425 191 A N 4.134 126.962 122.820 0.014 0.000 2.386 191 A HA 0.963 5.283 4.320 0.000 0.000 0.311 191 A C -0.073 177.502 177.584 -0.015 0.000 1.068 191 A CA -0.147 51.921 52.037 0.052 0.000 0.743 191 A CB 1.880 20.994 19.000 0.191 0.000 1.258 191 A HN 1.655 nan 8.150 nan 0.000 0.429 192 G N 0.707 109.398 108.800 -0.181 0.000 2.416 192 G HA2 0.661 4.621 3.960 0.000 0.000 0.324 192 G HA3 0.661 4.621 3.960 0.000 0.000 0.324 192 G C -0.731 173.707 174.900 -0.771 0.000 1.194 192 G CA -0.480 43.840 45.100 -1.301 0.000 0.922 192 G HN 1.000 nan 8.290 nan 0.000 0.467 193 F N 0.549 120.279 119.950 -0.366 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.036 174.971 175.800 0.345 0.000 1.076 193 F CA -1.814 56.271 58.000 0.142 0.000 0.921 193 F CB 2.779 41.966 39.000 0.310 0.000 1.209 193 F HN 0.314 nan 8.300 nan 0.000 0.462 194 D N 1.961 122.691 120.400 0.551 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.125 176.421 176.300 0.409 0.000 1.336 194 D CA -0.507 53.722 54.000 0.382 0.000 0.976 194 D CB 0.436 41.374 40.800 0.230 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.506 121.905 120.300 0.164 0.000 2.241 195 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 195 Y C 2.457 178.219 175.900 -0.229 0.000 1.166 195 Y CA 1.080 59.256 58.100 0.126 0.000 1.203 195 Y CB 0.252 38.787 38.460 0.125 0.000 0.977 195 Y HN 0.416 nan 8.280 nan 0.000 0.529 196 S N -1.148 114.397 115.700 -0.258 0.000 2.603 196 S HA -0.096 4.374 4.470 0.000 0.000 0.220 196 S C 1.093 175.424 174.600 -0.450 0.000 0.967 196 S CA 0.190 57.896 58.200 -0.823 0.000 0.920 196 S CB -0.627 62.364 63.200 -0.349 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 1.008 120.167 119.300 -0.235 0.000 4.235 197 C HA -0.135 4.325 4.460 0.000 0.000 0.301 197 C C 1.402 176.264 174.990 -0.214 0.000 1.409 197 C CA 0.163 59.014 59.018 -0.279 0.000 2.024 197 C CB -3.003 24.380 27.740 -0.595 0.000 1.286 197 C HN 2.153 nan 8.230 nan 0.000 0.746 198 A N -0.836 121.902 122.820 -0.137 0.000 2.799 198 A HA -0.292 4.028 4.320 0.000 0.000 0.287 198 A C 1.208 178.740 177.584 -0.085 0.000 1.484 198 A CA 1.435 53.408 52.037 -0.106 0.000 0.813 198 A CB -1.799 17.139 19.000 -0.103 0.000 1.009 198 A HN 1.996 nan 8.150 nan 0.000 0.545 199 I N 0.139 120.660 120.570 -0.082 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.391 177.511 176.117 0.004 0.000 1.111 199 I CA 2.509 63.795 61.300 -0.022 0.000 1.382 199 I CB -0.219 37.796 38.000 0.024 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.518 119.219 118.700 0.002 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.026 175.523 175.510 -0.021 0.000 1.151 200 N CA 0.395 53.448 53.050 0.006 0.000 0.867 200 N CB 0.360 38.863 38.487 0.026 0.000 1.043 200 N HN 0.299 nan 8.380 nan 0.000 0.516 201 A N 2.084 124.879 122.820 -0.042 0.000 2.316 201 A HA 0.456 4.776 4.320 0.000 0.000 0.284 201 A C -2.164 175.386 177.584 -0.057 0.000 1.115 201 A CA -1.264 50.735 52.037 -0.063 0.000 0.812 201 A CB 0.177 19.121 19.000 -0.093 0.000 1.064 201 A HN -0.059 nan 8.150 nan 0.000 0.489 202 P HA 0.176 nan 4.420 nan 0.000 0.263 202 P C 0.456 177.724 177.300 -0.053 0.000 1.195 202 P CA 1.462 64.531 63.100 -0.052 0.000 0.762 202 P CB 0.907 32.573 31.700 -0.058 0.000 0.799 203 A N 3.924 126.720 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.819 178.379 177.584 -0.040 0.000 1.351 203 A CA 1.212 53.228 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.008 19.000 -0.037 0.000 1.076 203 A HN 0.711 nan 8.150 nan 0.000 0.729 204 N N -2.187 116.485 118.700 -0.046 0.000 2.721 204 N HA -0.186 4.554 4.740 0.000 0.000 0.249 204 N C -0.368 175.103 175.510 -0.066 0.000 1.072 204 N CA 1.393 54.411 53.050 -0.054 0.000 0.710 204 N CB -1.077 37.384 38.487 -0.043 0.000 0.993 204 N HN 0.857 nan 8.380 nan 0.000 0.547 205 I N -0.117 120.406 120.570 -0.079 0.000 2.533 205 I HA 0.257 4.427 4.170 0.000 0.000 0.290 205 I C -0.229 175.796 176.117 -0.154 0.000 1.056 205 I CA -0.804 60.440 61.300 -0.092 0.000 1.057 205 I CB 1.975 39.931 38.000 -0.073 0.000 1.240 205 I HN -0.062 nan 8.210 nan 0.000 0.423 206 Q N 5.023 124.697 119.800 -0.211 0.000 2.322 206 Q HA 0.365 4.705 4.340 0.000 0.000 0.265 206 Q C -0.828 174.801 176.000 -0.619 0.000 0.985 206 Q CA -0.565 54.992 55.803 -0.410 0.000 0.849 206 Q CB 1.696 30.170 28.738 -0.441 0.000 1.274 206 Q HN 0.502 nan 8.270 nan 0.000 0.449 207 Q N 3.062 122.492 119.800 -0.617 0.000 2.259 207 Q HA 0.569 4.909 4.340 0.000 0.000 0.249 207 Q C -1.578 173.874 176.000 -0.913 0.000 0.914 207 Q CA 0.143 55.601 55.803 -0.575 0.000 0.904 207 Q CB 0.612 29.147 28.738 -0.337 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.851 120.506 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.235 175.170 175.800 -0.658 0.000 1.069 208 F CA -0.863 56.720 58.000 -0.694 0.000 0.953 208 F CB 2.311 40.581 39.000 -1.216 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.516 120.594 120.200 -0.203 0.000 2.363 209 E HA 0.310 4.660 4.350 0.000 0.000 0.281 209 E C -2.223 174.433 176.600 0.092 0.000 0.953 209 E CA -0.752 55.609 56.400 -0.064 0.000 0.778 209 E CB 1.962 31.613 29.700 -0.083 0.000 1.220 209 E HN 0.725 nan 8.360 nan 0.000 0.431 210 H N 3.610 122.695 119.070 0.026 0.000 2.840 210 H HA 0.507 5.063 4.556 0.000 0.000 0.340 210 H C -1.530 173.724 175.328 -0.124 0.000 1.004 210 H CA -0.325 55.682 56.048 -0.068 0.000 1.288 210 H CB 0.829 30.604 29.762 0.021 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.485 125.724 120.570 -0.552 0.000 2.433 211 I HA 0.413 4.583 4.170 0.000 0.000 0.292 211 I C -0.738 175.034 176.117 -0.575 0.000 1.001 211 I CA -0.985 60.057 61.300 -0.431 0.000 1.119 211 I CB 1.963 39.807 38.000 -0.261 0.000 1.289 211 I HN 0.299 nan 8.210 nan 0.000 0.438 212 V N 5.775 125.457 119.914 -0.387 0.000 2.483 212 V HA 0.337 4.457 4.120 0.000 0.000 0.297 212 V C -0.497 175.556 176.094 -0.068 0.000 1.027 212 V CA -0.697 61.419 62.300 -0.307 0.000 0.855 212 V CB 1.633 33.221 31.823 -0.392 0.000 0.995 212 V HN 0.664 nan 8.190 nan 0.000 0.424 213 Q N 4.749 124.531 119.800 -0.031 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.808 175.266 176.000 0.123 0.000 0.964 213 Q CA -0.448 55.383 55.803 0.047 0.000 0.900 213 Q CB 1.912 30.651 28.738 0.001 0.000 1.228 213 Q HN 0.608 nan 8.270 nan 0.000 0.449 214 L N 2.301 123.627 121.223 0.170 0.000 2.417 214 L HA 0.230 4.570 4.340 0.000 0.000 0.268 214 L C 1.378 178.292 176.870 0.072 0.000 1.158 214 L CA -0.446 54.487 54.840 0.155 0.000 0.819 214 L CB 0.368 42.483 42.059 0.094 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.143 121.682 120.500 0.064 0.000 2.240 215 R HA 0.153 4.493 4.340 0.000 0.000 0.203 215 R C 0.162 176.487 176.300 0.041 0.000 1.011 215 R CA 0.392 56.527 56.100 0.058 0.000 1.007 215 R CB -0.111 30.243 30.300 0.090 0.000 0.911 215 R HN 0.529 nan 8.270 nan 0.000 0.468 216 R N -0.172 120.334 120.500 0.009 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.843 175.391 176.300 -0.111 0.000 0.998 216 R CA -1.014 55.066 56.100 -0.035 0.000 0.900 216 R CB 1.939 32.238 30.300 -0.003 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.394 123.230 119.914 -0.130 0.000 2.715 217 V HA 0.239 4.359 4.120 0.000 0.000 0.299 217 V C 0.463 176.384 176.094 -0.289 0.000 1.054 217 V CA -0.059 62.113 62.300 -0.213 0.000 1.077 217 V CB 0.803 32.545 31.823 -0.135 0.000 0.972 217 V HN 0.400 nan 8.190 nan 0.000 0.484 218 L N 4.610 125.515 121.223 -0.530 0.000 2.322 218 L HA 0.543 4.883 4.340 0.000 0.000 0.281 218 L C 0.090 176.752 176.870 -0.346 0.000 1.014 218 L CA -0.202 54.364 54.840 -0.456 0.000 0.815 218 L CB 2.078 43.805 42.059 -0.554 0.000 1.247 218 L HN 0.629 nan 8.230 nan 0.000 0.421 219 T N -0.351 114.127 114.554 -0.127 0.000 2.950 219 T HA 0.287 4.637 4.350 0.000 0.000 0.288 219 T C 0.274 175.007 174.700 0.054 0.000 1.035 219 T CA -0.341 61.758 62.100 -0.003 0.000 1.028 219 T CB 1.641 70.515 68.868 0.011 0.000 1.109 219 T HN 0.711 nan 8.240 nan 0.000 0.514 220 T N 0.700 115.302 114.554 0.079 0.000 4.096 220 T HA -0.159 4.191 4.350 0.000 0.000 0.343 220 T C 0.178 174.931 174.700 0.088 0.000 0.756 220 T CA 0.523 62.669 62.100 0.076 0.000 1.914 220 T CB -1.559 67.350 68.868 0.069 0.000 1.873 220 T HN 0.984 nan 8.240 nan 0.000 0.850 221 A N 0.999 123.889 122.820 0.118 0.000 2.362 221 A HA 0.555 4.875 4.320 0.000 0.000 0.276 221 A C 0.706 178.313 177.584 0.039 0.000 1.153 221 A CA -0.083 52.027 52.037 0.122 0.000 0.813 221 A CB 0.467 19.627 19.000 0.267 0.000 1.081 221 A HN 0.369 nan 8.150 nan 0.000 0.507 222 T N 3.713 118.299 114.554 0.052 0.000 2.733 222 T HA 0.542 4.892 4.350 0.000 0.000 0.294 222 T C -0.205 174.514 174.700 0.032 0.000 0.956 222 T CA 0.287 62.401 62.100 0.024 0.000 0.987 222 T CB -0.045 68.850 68.868 0.046 0.000 0.920 222 T HN 0.450 nan 8.240 nan 0.000 0.470 223 I N 2.286 122.848 120.570 -0.014 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.136 176.266 176.117 0.021 0.000 1.049 223 I CA -0.807 60.507 61.300 0.022 0.000 1.063 223 I CB 2.424 40.426 38.000 0.005 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.491 121.084 114.554 0.065 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.639 174.117 174.700 0.093 0.000 0.973 224 T CA -0.359 61.780 62.100 0.065 0.000 0.996 224 T CB 0.951 69.862 68.868 0.072 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.543 126.829 121.223 0.105 0.000 2.356 225 L HA 0.660 5.000 4.340 0.000 0.000 0.277 225 L C -1.536 175.476 176.870 0.238 0.000 0.996 225 L CA -0.742 54.197 54.840 0.166 0.000 0.822 225 L CB 1.230 43.386 42.059 0.162 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.238 127.553 121.223 0.154 0.000 2.388 226 L HA 0.640 4.980 4.340 0.000 0.000 0.264 226 L C -2.371 174.363 176.870 -0.227 0.000 0.998 226 L CA -1.722 53.113 54.840 -0.009 0.000 0.817 226 L CB 2.853 44.890 42.059 -0.037 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.247 nan 4.420 nan 0.000 0.276 227 P C -1.395 175.720 177.300 -0.309 0.000 1.244 227 P CA 0.022 62.730 63.100 -0.652 0.000 0.801 227 P CB 0.852 31.940 31.700 -1.020 0.000 1.006 228 D N -1.673 118.599 120.400 -0.214 0.000 10.699 228 D HA -0.059 4.581 4.640 0.000 0.000 0.332 228 D C -0.854 175.393 176.300 -0.087 0.000 3.140 228 D CA 0.633 54.560 54.000 -0.122 0.000 2.729 228 D CB -1.170 39.570 40.800 -0.099 0.000 1.225 228 D HN 0.525 nan 8.370 nan 0.000 0.945 229 A N 2.065 124.863 122.820 -0.036 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.141 178.697 177.584 -0.045 0.000 1.321 229 A CA -0.473 51.559 52.037 -0.008 0.000 0.804 229 A CB 0.418 19.502 19.000 0.139 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.098 121.262 120.200 -0.061 0.000 2.130 230 E HA -0.250 4.100 4.350 0.000 0.000 0.196 230 E C 1.907 178.460 176.600 -0.077 0.000 0.998 230 E CA 1.439 57.820 56.400 -0.032 0.000 0.806 230 E CB -0.000 29.699 29.700 -0.001 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.294 120.636 120.500 -0.264 0.000 2.159 231 R HA -0.119 4.221 4.340 0.000 0.000 0.237 231 R C 0.599 176.292 176.300 -1.011 0.000 1.131 231 R CA 1.096 56.878 56.100 -0.529 0.000 0.982 231 R CB 0.016 29.812 30.300 -0.839 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.877 118.917 119.950 -0.260 0.000 2.855 232 F HA 0.296 4.823 4.527 0.000 0.000 0.317 232 F C 0.668 176.331 175.800 -0.229 0.000 1.169 232 F CA -0.576 57.257 58.000 -0.278 0.000 1.299 232 F CB 1.374 40.353 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.059 115.601 115.700 -0.263 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.132 174.406 174.600 -0.105 0.000 0.994 233 S CA -0.246 57.884 58.200 -0.115 0.000 0.956 233 S CB -0.140 63.058 63.200 -0.004 0.000 0.870 233 S HN 0.324 nan 8.310 nan 0.000 0.494 234 F N 0.168 120.076 119.950 -0.071 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.338 172.372 175.800 -0.150 0.000 1.057 234 F CA -3.693 54.244 58.000 -0.105 0.000 0.957 234 F CB -0.493 38.471 39.000 -0.060 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.274 nan 4.420 nan 0.000 0.264 235 P C -1.077 176.324 177.300 0.168 0.000 1.193 235 P CA 0.013 63.123 63.100 0.017 0.000 0.763 235 P CB 0.507 32.280 31.700 0.121 0.000 0.810 236 R N 1.467 122.022 120.500 0.092 0.000 2.740 236 R HA 0.639 4.979 4.340 0.000 0.000 0.273 236 R C -1.451 174.887 176.300 0.064 0.000 0.998 236 R CA -1.109 55.049 56.100 0.097 0.000 0.900 236 R CB 2.083 32.393 30.300 0.017 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.071 123.980 119.914 -0.009 0.000 2.378 237 V HA 0.478 4.598 4.120 0.000 0.000 0.288 237 V C -0.317 175.609 176.094 -0.280 0.000 1.016 237 V CA -0.451 61.796 62.300 -0.089 0.000 0.840 237 V CB 1.363 33.178 31.823 -0.013 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 4.611 124.809 120.570 -0.620 0.000 2.693 238 I HA 0.484 4.654 4.170 0.000 0.000 0.303 238 I C -0.131 175.673 176.117 -0.522 0.000 1.025 238 I CA -0.912 59.939 61.300 -0.748 0.000 1.086 238 I CB 2.245 39.348 38.000 -1.496 0.000 1.268 238 I HN 0.694 nan 8.210 nan 0.000 0.440 239 N N 2.727 121.337 118.700 -0.150 0.000 2.525 239 N HA 0.121 4.861 4.740 0.000 0.000 0.271 239 N C -0.368 175.348 175.510 0.343 0.000 1.194 239 N CA -0.521 52.571 53.050 0.071 0.000 0.964 239 N CB 0.838 39.385 38.487 0.100 0.000 1.126 239 N HN 0.642 nan 8.380 nan 0.000 0.452 240 S N 0.216 116.119 115.700 0.338 0.000 2.589 240 S HA 0.388 4.858 4.470 0.000 0.000 0.265 240 S C 1.453 176.315 174.600 0.437 0.000 1.342 240 S CA -0.327 58.121 58.200 0.412 0.000 1.005 240 S CB 0.510 63.811 63.200 0.168 0.000 0.909 240 S HN 0.853 nan 8.310 nan 0.000 0.555 241 A N 1.335 124.418 122.820 0.437 0.000 1.948 241 A HA -0.182 4.138 4.320 0.000 0.000 0.220 241 A C 1.720 179.370 177.584 0.110 0.000 1.177 241 A CA 1.892 54.046 52.037 0.195 0.000 0.636 241 A CB -1.119 17.949 19.000 0.113 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.263 118.212 120.400 0.125 0.000 2.340 242 D HA 0.254 4.894 4.640 0.000 0.000 0.220 242 D C 1.214 177.564 176.300 0.084 0.000 1.039 242 D CA 0.943 54.994 54.000 0.085 0.000 0.866 242 D CB -0.725 40.122 40.800 0.078 0.000 0.913 242 D HN 0.830 nan 8.370 nan 0.000 0.523 243 G N 0.112 108.977 108.800 0.108 0.000 2.189 243 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 243 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 243 G C 1.202 176.148 174.900 0.077 0.000 0.975 243 G CA 0.646 45.801 45.100 0.092 0.000 0.644 243 G HN 0.794 nan 8.290 nan 0.000 0.537 244 A N -1.557 121.313 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.362 178.986 177.584 0.066 0.000 1.156 244 A CA 2.534 54.613 52.037 0.069 0.000 0.683 244 A CB 0.105 19.147 19.000 0.071 0.000 0.808 244 A HN 1.451 nan 8.150 nan 0.000 0.455 245 T N -2.368 112.229 114.554 0.073 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.274 173.454 174.700 0.047 0.000 1.312 245 T CA 0.275 62.408 62.100 0.055 0.000 1.023 245 T CB 1.213 70.118 68.868 0.061 0.000 1.612 245 T HN 0.469 nan 8.240 nan 0.000 0.487 246 T N 0.602 115.173 114.554 0.028 0.000 2.893 246 T HA 0.751 5.101 4.350 0.000 0.000 0.293 246 T C -0.878 173.850 174.700 0.047 0.000 1.027 246 T CA -0.896 61.206 62.100 0.004 0.000 0.988 246 T CB 1.191 70.040 68.868 -0.032 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.825 123.020 121.300 -0.174 0.000 2.655 247 W HA 0.695 5.355 4.660 0.000 0.000 0.358 247 W C -1.725 174.856 176.519 0.105 0.000 1.100 247 W CA -1.801 55.489 57.345 -0.092 0.000 1.195 247 W CB 0.546 29.863 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.569 123.043 120.300 0.291 0.000 2.341 248 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 248 Y C -1.766 174.388 175.900 0.424 0.000 1.014 248 Y CA -2.666 55.560 58.100 0.211 0.000 1.111 248 Y CB 0.970 39.547 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.099 126.844 119.950 -0.342 0.000 2.427 249 F HA 0.424 4.951 4.527 0.000 0.000 0.348 249 F C -1.066 174.356 175.800 -0.630 0.000 1.125 249 F CA -1.290 56.517 58.000 -0.322 0.000 0.989 249 F CB 0.933 39.725 39.000 -0.347 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.726 125.949 118.700 -0.795 0.000 2.841 250 N HA 0.419 5.159 4.740 0.000 0.000 0.257 250 N C -3.085 171.926 175.510 -0.831 0.000 1.396 250 N CA -2.253 50.232 53.050 -0.942 0.000 0.823 250 N CB 0.947 38.799 38.487 -1.058 0.000 1.162 250 N HN 0.123 nan 8.380 nan 0.000 0.503 251 P HA 0.085 nan 4.420 nan 0.000 0.271 251 P C -0.856 176.284 177.300 -0.266 0.000 1.218 251 P CA -0.294 62.422 63.100 -0.639 0.000 0.780 251 P CB 1.443 32.714 31.700 -0.715 0.000 0.901 252 V N 4.244 124.107 119.914 -0.085 0.000 2.577 252 V HA 0.398 4.518 4.120 0.000 0.000 0.303 252 V C -0.931 175.209 176.094 0.077 0.000 1.042 252 V CA -0.952 61.362 62.300 0.023 0.000 0.872 252 V CB 1.333 33.212 31.823 0.093 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.270 127.873 120.570 0.054 0.000 2.385 253 I HA 0.503 4.673 4.170 0.000 0.000 0.294 253 I C -0.231 175.929 176.117 0.072 0.000 0.988 253 I CA -0.323 61.014 61.300 0.062 0.000 1.265 253 I CB 1.337 39.355 38.000 0.030 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.466 126.735 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.194 177.099 176.870 0.059 0.000 1.012 254 L CA -0.784 54.098 54.840 0.069 0.000 0.820 254 L CB 1.289 43.390 42.059 0.068 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.071 121.601 120.500 0.051 0.000 2.491 255 R HA 0.368 4.708 4.340 0.000 0.000 0.283 255 R C -2.443 173.913 176.300 0.093 0.000 1.072 255 R CA -1.254 54.872 56.100 0.043 0.000 1.048 255 R CB -0.476 29.850 30.300 0.043 0.000 0.983 255 R HN 0.299 nan 8.270 nan 0.000 0.450 256 P HA -0.002 nan 4.420 nan 0.000 0.271 256 P C -1.174 176.263 177.300 0.228 0.000 1.220 256 P CA -0.199 63.024 63.100 0.205 0.000 0.768 256 P CB 0.818 32.620 31.700 0.169 0.000 0.848 257 N N 3.385 122.220 118.700 0.226 0.000 2.473 257 N HA 0.124 4.864 4.740 0.000 0.000 0.291 257 N C 0.028 175.641 175.510 0.171 0.000 1.083 257 N CA -0.261 52.891 53.050 0.170 0.000 0.951 257 N CB 0.044 38.602 38.487 0.118 0.000 1.164 257 N HN 0.218 nan 8.380 nan 0.000 0.480 258 N N 0.977 119.755 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.134 174.454 175.510 0.131 0.000 1.031 258 N CA 0.409 53.519 53.050 0.100 0.000 0.720 258 N CB -1.260 37.264 38.487 0.062 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.594 120.607 119.914 0.165 0.000 2.585 259 V HA 0.034 4.154 4.120 0.000 0.000 0.296 259 V C 0.855 177.004 176.094 0.091 0.000 1.035 259 V CA 0.555 62.968 62.300 0.188 0.000 1.084 259 V CB 0.913 32.875 31.823 0.231 0.000 0.953 259 V HN 0.161 nan 8.190 nan 0.000 0.483 260 E N 3.534 123.797 120.200 0.105 0.000 2.274 260 E HA 0.462 4.812 4.350 0.000 0.000 0.269 260 E C -1.560 175.064 176.600 0.040 0.000 0.891 260 E CA -0.541 55.890 56.400 0.053 0.000 0.784 260 E CB 2.470 32.188 29.700 0.029 0.000 1.225 260 E HN 0.423 nan 8.360 nan 0.000 0.412 261 V N 3.104 123.033 119.914 0.026 0.000 2.398 261 V HA 0.302 4.422 4.120 0.000 0.000 0.286 261 V C -0.265 175.741 176.094 -0.146 0.000 1.026 261 V CA -0.549 61.705 62.300 -0.076 0.000 0.868 261 V CB 1.567 33.366 31.823 -0.040 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.913 123.938 120.200 -0.292 0.000 2.210 262 E HA 0.532 4.882 4.350 0.000 0.000 0.266 262 E C -1.643 174.688 176.600 -0.449 0.000 0.883 262 E CA -0.495 55.763 56.400 -0.236 0.000 0.761 262 E CB 2.338 31.968 29.700 -0.118 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.026 122.944 119.950 -0.053 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.462 175.371 175.800 0.054 0.000 1.117 263 F CA -0.727 57.222 58.000 -0.085 0.000 1.071 263 F CB 0.529 39.364 39.000 -0.276 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.094 125.446 121.223 0.215 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.270 264 L C -0.967 176.031 176.870 0.213 0.000 1.018 264 L CA -0.889 54.052 54.840 0.167 0.000 0.811 264 L CB 1.636 43.742 42.059 0.078 0.000 1.271 264 L HN 0.428 nan 8.230 nan 0.000 0.443 265 L N 2.808 124.116 121.223 0.142 0.000 2.404 265 L HA 0.535 4.875 4.340 0.000 0.000 0.272 265 L C -0.440 176.468 176.870 0.063 0.000 0.980 265 L CA -0.027 54.880 54.840 0.112 0.000 0.836 265 L CB 0.958 43.081 42.059 0.106 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.233 122.960 118.700 0.045 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.988 176.509 175.510 0.020 0.000 1.048 266 N CA 1.339 54.403 53.050 0.024 0.000 0.714 266 N CB -1.258 37.238 38.487 0.015 0.000 0.959 266 N HN 1.298 nan 8.380 nan 0.000 0.544 267 G N -1.703 107.112 108.800 0.024 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.139 174.769 174.900 0.015 0.000 0.988 267 G CA 0.499 45.606 45.100 0.012 0.000 0.625 267 G HN 0.438 nan 8.290 nan 0.000 0.527 268 Q N 0.189 120.005 119.800 0.026 0.000 2.241 268 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 268 Q C 0.640 176.664 176.000 0.039 0.000 0.917 268 Q CA -0.616 55.202 55.803 0.025 0.000 0.919 268 Q CB 1.535 30.289 28.738 0.026 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.531 124.116 120.570 0.025 0.000 2.517 269 I HA -0.073 4.097 4.170 0.000 0.000 0.285 269 I C 1.046 177.188 176.117 0.041 0.000 1.106 269 I CA -0.030 61.287 61.300 0.029 0.000 1.402 269 I CB 0.445 38.444 38.000 -0.002 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.950 125.570 120.570 0.083 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.434 176.583 176.117 0.053 0.000 1.131 270 I CA 0.673 62.022 61.300 0.083 0.000 1.453 270 I CB -0.611 37.473 38.000 0.140 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.431 118.322 118.700 0.088 0.000 2.225 271 N HA 0.433 5.173 4.740 0.000 0.000 0.298 271 N C -0.717 174.771 175.510 -0.036 0.000 1.076 271 N CA -0.197 52.847 53.050 -0.010 0.000 0.792 271 N CB 2.646 41.180 38.487 0.078 0.000 1.498 271 N HN -0.122 nan 8.380 nan 0.000 0.474 272 T N 1.025 115.382 114.554 -0.327 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.992 172.384 174.700 -0.541 0.000 1.064 272 T CA -0.373 61.571 62.100 -0.260 0.000 1.008 272 T CB 0.370 69.156 68.868 -0.137 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.471 122.793 120.300 0.037 0.000 2.373 273 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 273 Y C -0.056 175.816 175.900 -0.047 0.000 0.979 273 Y CA -1.019 57.081 58.100 0.000 0.000 1.080 273 Y CB 2.294 40.769 38.460 0.025 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.299 122.137 119.800 0.064 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.117 176.072 176.000 -0.075 0.000 0.993 274 Q CA 0.106 55.907 55.803 -0.003 0.000 0.854 274 Q CB 1.534 30.268 28.738 -0.007 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.152 125.871 122.820 -0.168 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.116 177.299 177.584 -0.668 0.000 1.495 275 A CA 1.327 53.117 52.037 -0.411 0.000 0.787 275 A CB -1.362 17.551 19.000 -0.145 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.338 119.826 120.500 -0.560 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.677 175.319 176.300 -0.508 0.000 1.010 276 R CA -0.447 55.407 56.100 -0.411 0.000 0.871 276 R CB 0.181 30.406 30.300 -0.125 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.095 123.050 119.950 0.009 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.422 177.212 175.800 -0.017 0.000 1.090 277 F CA 0.506 58.503 58.000 -0.004 0.000 1.065 277 F CB 2.037 41.041 39.000 0.006 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.922 109.822 108.800 0.166 0.000 2.358 278 G HA2 -0.077 3.883 3.960 0.000 0.000 0.198 278 G HA3 -0.077 3.883 3.960 0.000 0.000 0.198 278 G C -1.056 173.856 174.900 0.020 0.000 1.220 278 G CA -0.917 44.228 45.100 0.076 0.000 1.187 278 G HN 0.614 nan 8.290 nan 0.000 0.544 279 T N 1.877 116.423 114.554 -0.013 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.417 175.041 174.700 -0.126 0.000 0.957 279 T CA 0.477 62.550 62.100 -0.045 0.000 1.002 279 T CB 0.457 69.315 68.868 -0.017 0.000 0.919 279 T HN 1.075 nan 8.240 nan 0.000 0.468 280 I N 0.328 120.774 120.570 -0.206 0.000 2.785 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.238 174.707 176.117 -0.286 0.000 1.069 280 I CA -1.492 59.562 61.300 -0.409 0.000 1.045 280 I CB 1.884 39.333 38.000 -0.918 0.000 1.236 280 I HN 0.270 nan 8.210 nan 0.000 0.429 281 I N 3.597 124.045 120.570 -0.203 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.263 176.294 176.117 -0.144 0.000 0.987 281 I CA -0.617 60.618 61.300 -0.108 0.000 1.185 281 I CB 1.462 39.458 38.000 -0.006 0.000 1.341 281 I HN 0.814 nan 8.210 nan 0.000 0.455 282 A N 6.968 129.599 122.820 -0.315 0.000 2.293 282 A HA 0.491 4.811 4.320 0.000 0.000 0.312 282 A C 1.002 178.569 177.584 -0.028 0.000 1.309 282 A CA -0.731 51.006 52.037 -0.500 0.000 0.839 282 A CB 0.474 18.581 19.000 -1.489 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.821 122.355 120.500 0.056 0.000 2.240 283 R HA 0.128 4.468 4.340 0.000 0.000 0.203 283 R C 0.139 176.529 176.300 0.150 0.000 1.011 283 R CA 1.174 57.334 56.100 0.100 0.000 1.007 283 R CB 0.143 30.483 30.300 0.068 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.072 118.779 118.700 0.251 0.000 3.063 284 N HA 0.186 4.926 4.740 0.000 0.000 0.242 284 N C -1.834 173.862 175.510 0.310 0.000 1.146 284 N CA -0.764 52.393 53.050 0.179 0.000 0.974 284 N CB 0.962 39.509 38.487 0.100 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.472 121.473 119.950 0.084 0.000 2.678 285 F HA 0.498 5.025 4.527 0.000 0.000 0.308 285 F C -0.886 174.982 175.800 0.114 0.000 1.118 285 F CA -0.830 57.249 58.000 0.131 0.000 0.959 285 F CB 1.043 40.198 39.000 0.258 0.000 1.305 285 F HN 0.146 nan 8.300 nan 0.000 0.443 286 D N -1.091 119.393 120.400 0.141 0.000 2.500 286 D HA 0.286 4.926 4.640 0.000 0.000 0.217 286 D C -0.311 176.101 176.300 0.187 0.000 1.159 286 D CA -0.045 53.985 54.000 0.050 0.000 0.828 286 D CB 0.901 41.714 40.800 0.022 0.000 1.039 286 D HN 0.528 nan 8.370 nan 0.000 0.512 287 T N 0.318 115.081 114.554 0.348 0.000 2.982 287 T HA 0.523 4.873 4.350 0.000 0.000 0.321 287 T C -0.831 174.024 174.700 0.258 0.000 1.229 287 T CA -0.575 61.675 62.100 0.251 0.000 1.044 287 T CB 1.939 70.870 68.868 0.106 0.000 1.184 287 T HN -0.003 nan 8.240 nan 0.000 0.477 288 I N 2.180 122.811 120.570 0.102 0.000 2.465 288 I HA 0.583 4.753 4.170 0.000 0.000 0.291 288 I C -0.064 175.941 176.117 -0.186 0.000 1.014 288 I CA -0.884 60.330 61.300 -0.143 0.000 1.093 288 I CB 2.025 39.963 38.000 -0.103 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.546 126.899 120.500 -0.245 0.000 2.476 289 R HA 0.612 4.952 4.340 0.000 0.000 0.305 289 R C -2.072 174.156 176.300 -0.121 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.159 0.000 0.867 289 R CB 1.350 31.578 30.300 -0.121 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.900 124.119 121.223 -0.006 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.399 176.632 176.870 0.269 0.000 1.022 290 L CA -0.197 54.719 54.840 0.127 0.000 0.814 290 L CB 1.984 44.154 42.059 0.186 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.646 119.491 115.700 0.242 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.763 174.040 174.600 0.339 0.000 1.091 291 S CA -0.554 57.751 58.200 0.175 0.000 1.057 291 S CB 1.140 64.365 63.200 0.043 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.117 119.906 119.950 0.121 0.000 2.693 292 F HA 0.723 5.250 4.527 0.000 0.000 0.309 292 F C -1.051 174.874 175.800 0.208 0.000 1.129 292 F CA -1.212 56.880 58.000 0.153 0.000 0.948 292 F CB 1.155 40.255 39.000 0.167 0.000 1.315 292 F HN 0.364 nan 8.300 nan 0.000 0.447 293 Q N 1.459 121.421 119.800 0.269 0.000 2.451 293 Q HA 0.681 5.021 4.340 0.000 0.000 0.281 293 Q C -1.935 174.229 176.000 0.273 0.000 1.099 293 Q CA -1.346 54.548 55.803 0.153 0.000 0.806 293 Q CB 3.346 32.103 28.738 0.032 0.000 1.419 293 Q HN 0.757 nan 8.270 nan 0.000 0.427 294 L N 1.509 122.863 121.223 0.218 0.000 2.305 294 L HA 0.594 4.934 4.340 0.000 0.000 0.284 294 L C -1.350 175.554 176.870 0.056 0.000 1.013 294 L CA -0.150 54.814 54.840 0.207 0.000 0.819 294 L CB 1.352 43.597 42.059 0.309 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.365 124.987 119.600 0.036 0.000 2.167 295 M HA 0.463 4.943 4.480 0.000 0.000 0.333 295 M C -0.402 175.870 176.300 -0.046 0.000 1.030 295 M CA -0.714 54.580 55.300 -0.010 0.000 0.963 295 M CB 1.141 33.745 32.600 0.007 0.000 1.589 295 M HN 0.800 nan 8.290 nan 0.000 0.431 296 R N 5.847 126.298 120.500 -0.083 0.000 2.502 296 R HA 0.201 4.541 4.340 0.000 0.000 0.292 296 R C -2.393 173.861 176.300 -0.076 0.000 0.998 296 R CA -0.904 55.116 56.100 -0.134 0.000 1.056 296 R CB 0.147 30.371 30.300 -0.127 0.000 0.939 296 R HN 0.378 nan 8.270 nan 0.000 0.411 297 P HA 0.004 nan 4.420 nan 0.000 0.262 297 P C -2.034 175.271 177.300 0.008 0.000 1.199 297 P CA -0.898 62.198 63.100 -0.007 0.000 0.763 297 P CB 0.642 32.360 31.700 0.030 0.000 0.790 298 P HA -0.103 nan 4.420 nan 0.000 0.221 298 P C -0.170 177.146 177.300 0.026 0.000 1.150 298 P CA 1.383 64.492 63.100 0.015 0.000 0.800 298 P CB 0.508 32.215 31.700 0.012 0.000 0.787 299 N N 0.291 119.010 118.700 0.032 0.000 2.346 299 N HA 0.399 5.139 4.740 0.000 0.000 0.289 299 N C -0.530 175.008 175.510 0.047 0.000 1.027 299 N CA -0.279 52.792 53.050 0.036 0.000 0.864 299 N CB 1.899 40.404 38.487 0.029 0.000 1.370 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 M N 0.955 120.587 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.356 176.681 176.300 0.043 0.000 1.065 300 M CA -0.823 54.515 55.300 0.064 0.000 0.916 300 M CB 2.230 34.891 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.714 113.859 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.112 172.592 174.700 0.006 0.000 1.036 301 T CA -1.193 60.915 62.100 0.015 0.000 1.044 301 T CB 0.290 69.162 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.143 nan 4.420 nan 0.000 0.216 302 P C 1.764 179.042 177.300 -0.037 0.000 1.157 302 P CA 1.835 64.927 63.100 -0.012 0.000 0.880 302 P CB -0.383 31.311 31.700 -0.011 0.000 0.791 303 A N -0.942 121.849 122.820 -0.048 0.000 1.940 303 A HA -0.180 4.140 4.320 0.000 0.000 0.219 303 A C 2.321 179.825 177.584 -0.133 0.000 1.176 303 A CA 2.010 53.996 52.037 -0.086 0.000 0.631 303 A CB -1.661 17.295 19.000 -0.073 0.000 0.814 303 A HN 0.068 nan 8.150 nan 0.000 0.446 304 V N -0.476 119.387 119.914 -0.085 0.000 2.346 304 V HA -0.141 3.979 4.120 0.000 0.000 0.244 304 V C 3.039 179.072 176.094 -0.101 0.000 1.037 304 V CA 1.619 63.867 62.300 -0.088 0.000 1.029 304 V CB -1.241 30.610 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.374 123.189 122.820 -0.009 0.000 1.948 305 A HA -0.212 4.108 4.320 0.000 0.000 0.220 305 A C 2.366 179.932 177.584 -0.032 0.000 1.177 305 A CA 2.245 54.303 52.037 0.035 0.000 0.636 305 A CB -0.793 18.231 19.000 0.039 0.000 0.815 305 A HN 0.607 nan 8.150 nan 0.000 0.449 306 A N -0.624 122.136 122.820 -0.100 0.000 2.070 306 A HA 0.058 4.378 4.320 0.000 0.000 0.220 306 A C 2.022 179.482 177.584 -0.206 0.000 1.159 306 A CA 1.370 53.339 52.037 -0.114 0.000 0.656 306 A CB -0.491 18.441 19.000 -0.113 0.000 0.800 306 A HN 0.510 nan 8.150 nan 0.000 0.453 307 L N -2.398 118.543 121.223 -0.471 0.000 2.270 307 L HA 0.108 4.448 4.340 0.000 0.000 0.210 307 L C 0.059 176.554 176.870 -0.624 0.000 1.104 307 L CA 0.361 54.740 54.840 -0.768 0.000 0.804 307 L CB -0.103 41.102 42.059 -1.424 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.482 121.470 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.945 173.927 175.800 0.119 0.000 1.150 308 F CA -2.260 55.791 58.000 0.084 0.000 1.220 308 F CB 0.205 39.223 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.162 nan 4.420 nan 0.000 0.274 309 P C -0.300 177.197 177.300 0.328 0.000 1.256 309 P CA -0.187 63.076 63.100 0.272 0.000 0.795 309 P CB 1.307 33.158 31.700 0.252 0.000 1.038 310 N N -0.797 118.043 118.700 0.233 0.000 2.457 310 N HA 0.121 4.861 4.740 0.000 0.000 0.180 310 N C 0.475 176.139 175.510 0.257 0.000 1.050 310 N CA 0.368 53.550 53.050 0.219 0.000 0.906 310 N CB 0.043 38.611 38.487 0.135 0.000 0.968 310 N HN 0.491 nan 8.380 nan 0.000 0.445 311 A N 0.014 122.960 122.820 0.211 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.703 176.779 177.584 -0.170 0.000 1.098 311 A CA -0.755 51.316 52.037 0.056 0.000 0.737 311 A CB 1.198 20.206 19.000 0.015 0.000 1.312 311 A HN 0.034 nan 8.150 nan 0.000 0.414 312 Q N 1.253 120.712 119.800 -0.568 0.000 2.524 312 Q HA 0.289 4.629 4.340 0.000 0.000 0.246 312 Q C -1.863 173.974 176.000 -0.272 0.000 1.063 312 Q CA -1.150 54.180 55.803 -0.788 0.000 0.945 312 Q CB -0.021 28.312 28.738 -0.674 0.000 1.292 312 Q HN 0.601 nan 8.270 nan 0.000 0.518 313 P HA 0.038 nan 4.420 nan 0.000 0.271 313 P C -1.237 176.066 177.300 0.005 0.000 1.216 313 P CA 0.357 63.386 63.100 -0.118 0.000 0.776 313 P CB 0.322 32.029 31.700 0.012 0.000 0.881 314 F N 1.514 121.587 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.577 177.510 175.800 0.222 0.000 1.122 314 F CA -0.406 57.743 58.000 0.249 0.000 1.139 314 F CB 1.085 40.290 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.467 121.795 120.200 0.213 0.000 2.415 315 E HA 0.047 4.397 4.350 0.000 0.000 0.197 315 E C -0.111 176.027 176.600 -0.771 0.000 1.007 315 E CA 0.277 56.575 56.400 -0.170 0.000 0.890 315 E CB 0.477 30.070 29.700 -0.178 0.000 0.891 315 E HN 0.520 nan 8.360 nan 0.000 0.496 316 H N 0.484 119.384 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.848 174.357 175.328 -0.205 0.000 1.019 316 H CA -0.434 55.382 56.048 -0.387 0.000 1.213 316 H CB 0.763 30.361 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.225 120.226 119.070 -0.115 0.000 2.641 317 H HA 0.371 4.927 4.556 0.000 0.000 0.295 317 H C 0.250 175.646 175.328 0.113 0.000 1.070 317 H CA -0.830 55.152 56.048 -0.109 0.000 1.257 317 H CB 0.874 30.315 29.762 -0.535 0.000 1.393 317 H HN 0.672 nan 8.280 nan 0.000 0.464 318 A N 3.913 126.930 122.820 0.329 0.000 2.566 318 A HA 0.181 4.501 4.320 0.000 0.000 0.245 318 A C 0.150 177.907 177.584 0.288 0.000 1.056 318 A CA 0.287 52.463 52.037 0.232 0.000 0.757 318 A CB -0.084 18.925 19.000 0.014 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.013 116.708 114.554 0.235 0.000 2.916 319 T HA 0.572 4.922 4.350 0.000 0.000 0.298 319 T C -0.388 174.415 174.700 0.172 0.000 1.031 319 T CA -0.177 62.078 62.100 0.259 0.000 0.993 319 T CB 1.442 70.490 68.868 0.300 0.000 1.045 319 T HN 1.356 nan 8.240 nan 0.000 0.454 320 V N 0.020 120.029 119.914 0.157 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.030 176.095 176.094 0.051 0.000 1.072 320 V CA -0.600 61.786 62.300 0.143 0.000 0.937 320 V CB 1.606 33.597 31.823 0.280 0.000 1.013 320 V HN 1.130 nan 8.190 nan 0.000 0.430 321 G N 1.926 110.664 108.800 -0.103 0.000 2.687 321 G HA2 0.770 4.730 3.960 0.000 0.000 0.291 321 G HA3 0.770 4.730 3.960 0.000 0.000 0.291 321 G C -1.902 172.767 174.900 -0.385 0.000 1.420 321 G CA -0.919 44.002 45.100 -0.299 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.517 120.475 121.223 -0.385 0.000 2.424 322 L HA 0.704 5.044 4.340 0.000 0.000 0.258 322 L C -0.668 176.137 176.870 -0.109 0.000 0.995 322 L CA -0.809 53.886 54.840 -0.242 0.000 0.821 322 L CB 2.933 44.821 42.059 -0.284 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.689 117.220 114.554 -0.039 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.137 173.600 174.700 0.061 0.000 0.993 323 T CA -0.344 61.764 62.100 0.013 0.000 0.975 323 T CB 1.780 70.650 68.868 0.003 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.909 125.188 121.223 0.093 0.000 2.409 324 L HA 0.707 5.047 4.340 0.000 0.000 0.272 324 L C -1.031 175.945 176.870 0.176 0.000 0.980 324 L CA -0.672 54.251 54.840 0.139 0.000 0.826 324 L CB 1.166 43.316 42.059 0.152 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.949 126.550 120.500 0.168 0.000 2.513 325 R HA 0.514 4.854 4.340 0.000 0.000 0.301 325 R C -1.148 175.255 176.300 0.171 0.000 0.968 325 R CA -0.752 55.453 56.100 0.175 0.000 0.872 325 R CB 2.266 32.642 30.300 0.125 0.000 1.177 325 R HN 0.598 nan 8.270 nan 0.000 0.444 326 I N 3.805 124.491 120.570 0.193 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.234 177.417 176.117 0.111 0.000 1.098 326 I CA -0.137 61.261 61.300 0.162 0.000 1.277 326 I CB 0.861 38.967 38.000 0.176 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.739 124.008 120.200 0.114 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.599 177.306 176.600 0.179 0.000 0.987 327 E CA 0.857 57.340 56.400 0.137 0.000 0.799 327 E CB 0.076 29.866 29.700 0.150 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.201 114.595 115.700 0.160 0.000 2.570 328 S HA 0.810 5.280 4.470 0.000 0.000 0.270 328 S C -0.800 173.889 174.600 0.149 0.000 1.149 328 S CA -0.393 57.916 58.200 0.183 0.000 0.837 328 S CB 2.631 65.941 63.200 0.182 0.000 1.124 328 S HN 0.276 nan 8.310 nan 0.000 0.465 329 A N 0.518 123.439 122.820 0.169 0.000 2.566 329 A HA 0.749 5.069 4.320 0.000 0.000 0.290 329 A C -1.708 175.981 177.584 0.175 0.000 1.071 329 A CA -0.697 51.416 52.037 0.127 0.000 0.658 329 A CB 0.794 19.830 19.000 0.060 0.000 1.285 329 A HN 1.350 nan 8.150 nan 0.000 0.427 330 V N -0.264 119.722 119.914 0.120 0.000 2.628 330 V HA 0.660 4.780 4.120 0.000 0.000 0.306 330 V C -0.346 175.779 176.094 0.051 0.000 1.045 330 V CA -0.466 61.942 62.300 0.179 0.000 0.905 330 V CB 1.362 33.275 31.823 0.149 0.000 0.997 330 V HN 1.258 nan 8.190 nan 0.000 0.436 331 C N 2.901 122.251 119.300 0.083 0.000 2.626 331 C HA 0.457 4.917 4.460 0.000 0.000 0.310 331 C C 1.362 176.452 174.990 0.166 0.000 1.191 331 C CA -0.354 58.646 59.018 -0.029 0.000 1.517 331 C CB 1.735 29.305 27.740 -0.284 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.161 121.420 120.200 0.099 0.000 2.358 332 E HA 0.045 4.395 4.350 0.000 0.000 0.195 332 E C 0.300 177.009 176.600 0.181 0.000 1.010 332 E CA 0.579 57.075 56.400 0.160 0.000 0.856 332 E CB 0.358 30.091 29.700 0.056 0.000 0.795 332 E HN 0.680 nan 8.360 nan 0.000 0.504 333 S N 0.167 115.899 115.700 0.053 0.000 2.549 333 S HA 0.282 4.752 4.470 0.000 0.000 0.297 333 S C -0.371 174.152 174.600 -0.129 0.000 1.115 333 S CA -0.927 57.265 58.200 -0.013 0.000 1.059 333 S CB 1.938 65.129 63.200 -0.014 0.000 1.046 333 S HN 0.167 nan 8.310 nan 0.000 0.506 334 V N 1.912 121.709 119.914 -0.195 0.000 2.843 334 V HA 0.544 4.664 4.120 0.000 0.000 0.305 334 V C -0.400 175.782 176.094 0.146 0.000 1.065 334 V CA -0.020 62.177 62.300 -0.172 0.000 1.116 334 V CB -0.434 31.350 31.823 -0.065 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.468 123.868 121.223 0.295 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.167 177.178 176.870 0.236 0.000 1.026 335 L CA -0.742 54.242 54.840 0.240 0.000 0.842 335 L CB 2.084 44.092 42.059 -0.085 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.613 123.198 122.820 -0.392 0.000 2.322 336 A HA 0.638 4.958 4.320 0.000 0.000 0.269 336 A C -0.982 176.477 177.584 -0.208 0.000 1.094 336 A CA -0.079 51.649 52.037 -0.515 0.000 0.807 336 A CB 0.476 18.684 19.000 -1.319 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.010 119.336 120.400 -0.090 0.000 2.812 337 D HA 0.493 5.133 4.640 0.000 0.000 0.318 337 D C 0.175 176.435 176.300 -0.067 0.000 1.234 337 D CA 0.159 54.165 54.000 0.009 0.000 0.989 337 D CB 0.968 41.931 40.800 0.271 0.000 1.442 337 D HN 0.482 nan 8.370 nan 0.000 0.537 338 A N -0.677 122.107 122.820 -0.059 0.000 2.251 338 A HA 0.286 4.606 4.320 0.000 0.000 0.209 338 A C 1.272 178.860 177.584 0.007 0.000 1.187 338 A CA 0.744 52.741 52.037 -0.066 0.000 0.823 338 A CB -0.339 18.572 19.000 -0.148 0.000 0.846 338 A HN 0.359 nan 8.150 nan 0.000 0.486 339 S N -0.802 114.914 115.700 0.027 0.000 2.741 339 S HA 0.155 4.625 4.470 0.000 0.000 0.245 339 S C 0.620 175.194 174.600 -0.044 0.000 1.083 339 S CA -0.169 58.050 58.200 0.032 0.000 0.873 339 S CB 0.233 63.489 63.200 0.093 0.000 0.814 339 S HN 0.488 nan 8.310 nan 0.000 0.476 340 K N 2.375 122.725 120.400 -0.084 0.000 2.270 340 K HA 0.200 4.520 4.320 0.000 0.000 0.276 340 K C 0.731 177.210 176.600 -0.202 0.000 1.023 340 K CA 0.340 56.533 56.287 -0.155 0.000 0.955 340 K CB 0.647 33.032 32.500 -0.192 0.000 0.975 340 K HN 0.294 nan 8.250 nan 0.000 0.471 341 T N -0.806 113.612 114.554 -0.227 0.000 3.086 341 T HA 0.037 4.387 4.350 0.000 0.000 0.250 341 T C 1.488 175.995 174.700 -0.323 0.000 1.074 341 T CA -0.097 61.867 62.100 -0.227 0.000 0.988 341 T CB 0.026 68.795 68.868 -0.165 0.000 0.988 341 T HN 0.317 nan 8.240 nan 0.000 0.530 342 M N 1.208 120.510 119.600 -0.496 0.000 2.082 342 M HA 0.047 4.527 4.480 0.000 0.000 0.258 342 M C 1.968 177.819 176.300 -0.750 0.000 1.071 342 M CA 1.469 56.313 55.300 -0.759 0.000 1.103 342 M CB -1.018 30.792 32.600 -1.317 0.000 1.307 342 M HN 0.351 nan 8.290 nan 0.000 0.409 343 L N 0.026 120.782 121.223 -0.780 0.000 2.012 343 L HA -0.152 4.188 4.340 0.000 0.000 0.210 343 L C 2.336 179.113 176.870 -0.155 0.000 1.073 343 L CA 2.326 56.997 54.840 -0.282 0.000 0.748 343 L CB -1.142 40.807 42.059 -0.184 0.000 0.891 343 L HN 0.293 nan 8.230 nan 0.000 0.431 344 A N -0.592 122.117 122.820 -0.186 0.000 1.933 344 A HA -0.214 4.106 4.320 0.000 0.000 0.218 344 A C 2.124 179.651 177.584 -0.094 0.000 1.175 344 A CA 1.833 53.800 52.037 -0.117 0.000 0.628 344 A CB -0.781 18.149 19.000 -0.116 0.000 0.814 344 A HN 0.649 nan 8.150 nan 0.000 0.444 345 N N 0.170 118.794 118.700 -0.127 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.821 177.311 175.510 -0.033 0.000 1.036 345 N CA 1.725 54.724 53.050 -0.085 0.000 0.846 345 N CB -0.519 37.900 38.487 -0.113 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.399 121.298 119.914 -0.025 0.000 2.295 346 V HA -0.203 3.917 4.120 0.000 0.000 0.246 346 V C 2.280 178.395 176.094 0.036 0.000 1.049 346 V CA 1.838 64.164 62.300 0.042 0.000 1.024 346 V CB -1.022 30.865 31.823 0.107 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.347 114.214 114.554 0.012 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.132 176.840 174.700 0.013 0.000 1.039 347 T CA 1.830 63.938 62.100 0.014 0.000 1.142 347 T CB -0.261 68.611 68.868 0.006 0.000 0.866 347 T HN 0.482 nan 8.240 nan 0.000 0.444 348 S N 0.776 116.474 115.700 -0.003 0.000 2.368 348 S HA -0.056 4.414 4.470 0.000 0.000 0.224 348 S C 2.333 176.934 174.600 0.002 0.000 1.029 348 S CA 0.691 58.883 58.200 -0.013 0.000 0.988 348 S CB -0.436 62.746 63.200 -0.029 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.013 121.955 119.914 0.047 0.000 2.343 349 V HA -0.165 3.955 4.120 0.000 0.000 0.247 349 V C 2.430 178.629 176.094 0.175 0.000 1.051 349 V CA 1.639 64.019 62.300 0.133 0.000 1.036 349 V CB -0.597 31.324 31.823 0.164 0.000 0.654 349 V HN 0.366 nan 8.190 nan 0.000 0.451 350 R N -0.418 120.158 120.500 0.126 0.000 2.081 350 R HA -0.192 4.148 4.340 0.000 0.000 0.235 350 R C 2.430 178.784 176.300 0.091 0.000 1.131 350 R CA 1.682 57.860 56.100 0.129 0.000 0.960 350 R CB -0.321 30.043 30.300 0.106 0.000 0.856 350 R HN 0.606 nan 8.270 nan 0.000 0.436 351 Q N 0.178 120.002 119.800 0.039 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.084 178.056 176.000 -0.047 0.000 0.975 351 Q CA 1.372 57.178 55.803 0.005 0.000 0.836 351 Q CB -0.033 28.700 28.738 -0.010 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.144 120.269 120.200 -0.125 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.661 177.015 176.600 -0.410 0.000 0.994 352 E CA 1.014 57.225 56.400 -0.314 0.000 0.801 352 E CB 0.052 29.458 29.700 -0.490 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.533 119.781 120.300 0.023 0.000 2.495 353 Y HA 0.369 4.919 4.550 0.000 0.000 0.293 353 Y C 0.704 176.621 175.900 0.029 0.000 1.186 353 Y CA 0.004 58.120 58.100 0.027 0.000 1.266 353 Y CB 0.471 38.949 38.460 0.030 0.000 1.101 353 Y HN 0.123 nan 8.280 nan 0.000 0.517 354 A N 0.536 123.416 122.820 0.100 0.000 2.704 354 A HA -0.231 4.089 4.320 0.000 0.000 0.299 354 A C 0.117 177.761 177.584 0.100 0.000 1.507 354 A CA 0.209 52.295 52.037 0.081 0.000 0.776 354 A CB -2.324 16.715 19.000 0.066 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.535 121.176 120.570 0.119 0.000 2.598 355 I HA 0.150 4.320 4.170 0.000 0.000 0.284 355 I C -1.336 174.835 176.117 0.089 0.000 1.140 355 I CA -1.577 59.790 61.300 0.110 0.000 1.420 355 I CB -0.326 37.750 38.000 0.126 0.000 1.387 355 I HN 0.189 nan 8.210 nan 0.000 0.553 356 P HA 0.093 nan 4.420 nan 0.000 0.269 356 P C -0.341 177.004 177.300 0.075 0.000 1.215 356 P CA -0.415 62.725 63.100 0.066 0.000 0.780 356 P CB 0.464 32.197 31.700 0.055 0.000 0.898 357 V N 1.893 121.849 119.914 0.070 0.000 2.673 357 V HA 0.282 4.402 4.120 0.000 0.000 0.303 357 V C 1.260 177.397 176.094 0.071 0.000 1.046 357 V CA 0.905 63.252 62.300 0.080 0.000 1.126 357 V CB 0.110 31.973 31.823 0.067 0.000 0.934 357 V HN 0.835 nan 8.190 nan 0.000 0.487 358 G N 4.515 113.365 108.800 0.083 0.000 2.795 358 G HA2 0.555 4.515 3.960 0.000 0.000 0.267 358 G HA3 0.555 4.515 3.960 0.000 0.000 0.267 358 G C -1.548 173.367 174.900 0.025 0.000 1.362 358 G CA -0.556 44.575 45.100 0.051 0.000 1.048 358 G HN 0.569 nan 8.290 nan 0.000 0.547 359 P HA 0.075 nan 4.420 nan 0.000 0.240 359 P C 1.242 178.503 177.300 -0.064 0.000 1.190 359 P CA 0.356 63.440 63.100 -0.027 0.000 0.781 359 P CB 0.569 32.250 31.700 -0.032 0.000 0.931 360 V N -0.956 118.879 119.914 -0.133 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.296 177.277 176.094 -0.189 0.000 1.081 360 V CA 0.625 62.769 62.300 -0.261 0.000 1.107 360 V CB -0.803 30.693 31.823 -0.545 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.390 122.364 119.950 0.040 0.000 2.389 361 F HA 0.378 4.905 4.527 0.000 0.000 0.337 361 F C -1.686 174.136 175.800 0.036 0.000 1.112 361 F CA -2.344 55.682 58.000 0.043 0.000 1.192 361 F CB 0.295 39.333 39.000 0.064 0.000 1.185 361 F HN 0.078 nan 8.300 nan 0.000 0.552 362 P HA 0.116 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.683 177.300 0.128 0.000 1.230 362 P CA -1.409 61.772 63.100 0.134 0.000 0.788 362 P CB -0.077 31.676 31.700 0.089 0.000 0.949 363 P HA 0.012 nan 4.420 nan 0.000 0.262 363 P C 1.043 178.388 177.300 0.074 0.000 1.182 363 P CA 1.491 64.639 63.100 0.080 0.000 0.761 363 P CB -0.302 31.433 31.700 0.059 0.000 0.795 364 G N 3.828 112.672 108.800 0.073 0.000 2.166 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 364 G C 0.616 175.552 174.900 0.059 0.000 0.986 364 G CA 0.132 45.268 45.100 0.060 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.796 118.842 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.516 176.866 176.300 0.084 0.000 0.487 365 M CA 0.887 56.203 55.300 0.027 0.000 0.553 365 M CB -2.556 30.031 32.600 -0.022 0.000 2.042 365 M HN 0.773 nan 8.290 nan 0.000 0.758 366 N N 1.059 119.809 118.700 0.085 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.100 176.681 175.510 0.119 0.000 1.310 366 N CA 0.494 53.603 53.050 0.099 0.000 0.877 366 N CB 0.228 38.754 38.487 0.064 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.206 125.501 121.300 -0.007 0.000 2.355 367 W HA -0.200 4.460 4.660 0.000 0.000 0.309 367 W C 1.399 177.916 176.519 -0.004 0.000 1.206 367 W CA 1.268 58.602 57.345 -0.019 0.000 1.284 367 W CB -0.277 29.180 29.460 -0.006 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.197 115.749 114.554 -0.004 0.000 2.665 368 T HA -0.238 4.112 4.350 0.000 0.000 0.268 368 T C 1.075 175.683 174.700 -0.154 0.000 1.035 368 T CA 2.165 64.222 62.100 -0.071 0.000 1.151 368 T CB -0.581 68.347 68.868 0.100 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.732 121.079 120.400 -0.088 0.000 2.117 369 D HA -0.014 4.626 4.640 0.000 0.000 0.197 369 D C 2.098 178.307 176.300 -0.151 0.000 0.987 369 D CA 0.546 54.502 54.000 -0.073 0.000 0.829 369 D CB -0.497 40.297 40.800 -0.011 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.100 121.169 121.223 -0.258 0.000 1.994 370 L HA -0.166 4.174 4.340 0.000 0.000 0.208 370 L C 2.266 178.793 176.870 -0.572 0.000 1.071 370 L CA 0.871 55.497 54.840 -0.355 0.000 0.745 370 L CB -0.110 41.695 42.059 -0.424 0.000 0.892 370 L HN -0.023 nan 8.230 nan 0.000 0.431 371 I N -0.829 119.171 120.570 -0.951 0.000 2.493 371 I HA -0.236 3.934 4.170 0.000 0.000 0.254 371 I C 2.207 178.138 176.117 -0.310 0.000 1.160 371 I CA 1.535 62.340 61.300 -0.825 0.000 1.445 371 I CB -0.235 37.166 38.000 -0.999 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.261 115.682 114.554 -0.221 0.000 2.777 372 T HA -0.038 4.312 4.350 0.000 0.000 0.266 372 T C 0.906 175.587 174.700 -0.032 0.000 1.040 372 T CA 1.188 63.242 62.100 -0.077 0.000 1.141 372 T CB -0.191 68.652 68.868 -0.042 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.842 119.522 118.700 -0.032 0.000 2.886 373 N HA 0.143 4.883 4.740 0.000 0.000 0.285 373 N C -1.343 174.213 175.510 0.076 0.000 1.706 373 N CA -0.153 52.907 53.050 0.017 0.000 0.904 373 N CB 0.322 38.814 38.487 0.010 0.000 1.224 373 N HN 0.486 nan 8.380 nan 0.000 0.488 374 Y N 2.218 122.460 120.300 -0.096 0.000 2.623 374 Y HA -0.012 4.538 4.550 0.000 0.000 0.341 374 Y C 0.911 176.773 175.900 -0.064 0.000 1.292 374 Y CA -0.642 57.400 58.100 -0.097 0.000 1.840 374 Y CB -0.010 38.375 38.460 -0.125 0.000 1.865 374 Y HN 0.222 nan 8.280 nan 0.000 0.440 375 S N 2.679 118.411 115.700 0.054 0.000 2.589 375 S HA 0.142 4.612 4.470 0.000 0.000 0.265 375 S C -1.824 172.691 174.600 -0.142 0.000 1.342 375 S CA -1.199 56.970 58.200 -0.052 0.000 1.005 375 S CB 1.241 64.425 63.200 -0.026 0.000 0.909 375 S HN 0.391 nan 8.310 nan 0.000 0.555 376 P HA -0.081 nan 4.420 nan 0.000 0.215 376 P C 1.845 179.069 177.300 -0.126 0.000 1.153 376 P CA 1.397 64.402 63.100 -0.160 0.000 0.853 376 P CB -0.122 31.508 31.700 -0.117 0.000 0.788 377 S N -0.805 114.838 115.700 -0.094 0.000 2.356 377 S HA -0.178 4.292 4.470 0.000 0.000 0.223 377 S C 1.994 176.539 174.600 -0.092 0.000 1.032 377 S CA 1.109 59.255 58.200 -0.091 0.000 1.005 377 S CB -0.543 62.600 63.200 -0.095 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.759 121.233 120.500 -0.044 0.000 2.096 378 R HA -0.086 4.254 4.340 0.000 0.000 0.235 378 R C 2.450 178.885 176.300 0.226 0.000 1.127 378 R CA 1.537 57.687 56.100 0.083 0.000 0.968 378 R CB -0.652 29.799 30.300 0.251 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.010 121.232 120.200 0.035 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.120 177.724 176.600 0.006 0.000 0.985 379 E CA 1.334 57.704 56.400 -0.049 0.000 0.801 379 E CB 0.119 29.522 29.700 -0.496 0.000 0.750 379 E HN 0.179 nan 8.360 nan 0.000 0.452 380 D N 0.449 120.831 120.400 -0.030 0.000 2.117 380 D HA -0.137 4.503 4.640 0.000 0.000 0.198 380 D C 1.707 178.054 176.300 0.079 0.000 0.982 380 D CA 0.719 54.717 54.000 -0.005 0.000 0.828 380 D CB -0.399 40.377 40.800 -0.040 0.000 0.967 380 D HN 0.215 nan 8.370 nan 0.000 0.464 381 N N 0.617 119.361 118.700 0.074 0.000 2.120 381 N HA -0.094 4.646 4.740 0.000 0.000 0.188 381 N C 2.027 177.760 175.510 0.371 0.000 1.024 381 N CA 0.305 53.443 53.050 0.146 0.000 0.852 381 N CB -0.182 38.218 38.487 -0.145 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.491 122.951 121.223 0.395 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.596 179.430 176.870 -0.060 0.000 1.077 382 L CA 1.436 56.338 54.840 0.103 0.000 0.747 382 L CB -0.383 41.646 42.059 -0.050 0.000 0.896 382 L HN 0.295 nan 8.230 nan 0.000 0.432 383 Q N -0.183 119.665 119.800 0.080 0.000 2.079 383 Q HA -0.270 4.070 4.340 0.000 0.000 0.200 383 Q C 2.313 178.558 176.000 0.408 0.000 0.974 383 Q CA 1.560 57.492 55.803 0.214 0.000 0.840 383 Q CB -0.025 28.821 28.738 0.181 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.410 120.329 120.500 0.399 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.140 178.649 176.300 0.348 0.000 1.134 384 R CA 1.510 57.896 56.100 0.476 0.000 0.952 384 R CB -0.309 30.220 30.300 0.382 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.424 120.538 119.914 0.333 0.000 2.427 385 V HA -0.184 3.936 4.120 0.000 0.000 0.248 385 V C 1.961 178.305 176.094 0.415 0.000 1.051 385 V CA 1.675 64.168 62.300 0.323 0.000 1.048 385 V CB -0.366 31.662 31.823 0.342 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.176 119.892 119.950 0.196 0.000 2.163 386 F HA -0.173 4.354 4.527 0.000 0.000 0.297 386 F C 2.538 178.429 175.800 0.153 0.000 1.094 386 F CA 1.386 59.481 58.000 0.159 0.000 1.290 386 F CB -0.310 38.849 39.000 0.266 0.000 1.017 386 F HN 0.146 nan 8.300 nan 0.000 0.483 387 T N -0.199 114.658 114.554 0.505 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.025 176.822 174.700 0.163 0.000 1.039 387 T CA 1.147 63.487 62.100 0.399 0.000 1.142 387 T CB -0.505 68.632 68.868 0.449 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.642 121.635 119.914 0.133 0.000 2.358 388 V HA -0.137 3.983 4.120 0.000 0.000 0.246 388 V C 2.885 178.994 176.094 0.026 0.000 1.047 388 V CA 1.569 63.901 62.300 0.053 0.000 1.035 388 V CB -1.177 30.675 31.823 0.049 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N 0.818 123.656 122.820 0.030 0.000 1.933 389 A HA -0.220 4.100 4.320 0.000 0.000 0.218 389 A C 2.543 180.066 177.584 -0.101 0.000 1.175 389 A CA 2.323 54.334 52.037 -0.044 0.000 0.628 389 A CB -0.733 18.215 19.000 -0.087 0.000 0.814 389 A HN 0.692 nan 8.150 nan 0.000 0.444 390 S N -0.232 115.384 115.700 -0.139 0.000 2.402 390 S HA -0.048 4.422 4.470 0.000 0.000 0.229 390 S C 1.835 176.409 174.600 -0.043 0.000 1.021 390 S CA 1.247 59.335 58.200 -0.186 0.000 0.974 390 S CB -0.645 62.338 63.200 -0.362 0.000 0.800 390 S HN 0.478 nan 8.310 nan 0.000 0.484 391 I N 1.572 122.152 120.570 0.017 0.000 2.286 391 I HA -0.082 4.088 4.170 0.000 0.000 0.245 391 I C 3.026 179.146 176.117 0.005 0.000 1.104 391 I CA 1.282 62.621 61.300 0.066 0.000 1.397 391 I CB -0.286 37.761 38.000 0.078 0.000 1.072 391 I HN 0.300 nan 8.210 nan 0.000 0.417 392 R N 0.520 121.007 120.500 -0.022 0.000 2.081 392 R HA -0.185 4.155 4.340 0.000 0.000 0.235 392 R C 2.337 178.615 176.300 -0.038 0.000 1.131 392 R CA 1.791 57.868 56.100 -0.037 0.000 0.960 392 R CB -0.278 29.998 30.300 -0.040 0.000 0.856 392 R HN 0.149 nan 8.270 nan 0.000 0.436 393 S N -0.285 115.386 115.700 -0.049 0.000 2.595 393 S HA -0.054 4.416 4.470 0.000 0.000 0.235 393 S C 1.635 176.213 174.600 -0.036 0.000 0.974 393 S CA 0.707 58.875 58.200 -0.053 0.000 0.942 393 S CB -0.073 63.075 63.200 -0.085 0.000 0.766 393 S HN 0.370 nan 8.310 nan 0.000 0.536 394 M N -0.185 119.402 119.600 -0.022 0.000 2.419 394 M HA 0.166 4.646 4.480 0.000 0.000 0.264 394 M C 1.360 177.650 176.300 -0.017 0.000 1.082 394 M CA 0.990 56.284 55.300 -0.011 0.000 1.119 394 M CB 0.101 32.701 32.600 -0.001 0.000 1.398 394 M HN 0.345 nan 8.290 nan 0.000 0.453 395 L N -2.114 119.097 121.223 -0.020 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.018 176.880 176.870 -0.014 0.000 1.048 395 L CA -0.151 54.679 54.840 -0.016 0.000 0.887 395 L CB 0.983 43.033 42.059 -0.016 0.000 1.265 395 L HN -0.179 nan 8.230 nan 0.000 0.492 396 V N 1.361 121.264 119.914 -0.018 0.000 2.407 396 V HA 0.380 4.500 4.120 0.000 0.000 0.291 396 V C -0.360 175.721 176.094 -0.021 0.000 1.018 396 V CA -0.653 61.639 62.300 -0.014 0.000 0.842 396 V CB 1.753 33.569 31.823 -0.012 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.389 120.400 -0.019 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 397 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543