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 3gzu_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLIKLS GIKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANTQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVITS ADGATTWYFN DATA SEQUENCE PVILRPNNVE IEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASE TMLANVTSVR DATA SEQUENCE QEYAIPVGPV FPPGMNWTDL ITNYSPSRED NLQRVFTVAS IRSMLVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.189 176.300 -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 1.668 178.011 176.300 0.071 0.000 0.999 2 D CA 2.268 56.236 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 0.706 120.650 119.914 0.050 0.000 2.220 3 V HA -0.340 3.780 4.120 0.000 0.000 0.250 3 V C 2.528 178.667 176.094 0.074 0.000 1.053 3 V CA 2.010 64.358 62.300 0.080 0.000 1.019 3 V CB -1.117 30.741 31.823 0.059 0.000 0.646 3 V HN 0.252 nan 8.190 nan 0.000 0.455 4 L N -0.395 120.843 121.223 0.024 0.000 2.026 4 L HA -0.318 4.022 4.340 0.000 0.000 0.231 4 L C 2.241 179.141 176.870 0.049 0.000 1.095 4 L CA 2.901 57.746 54.840 0.008 0.000 0.810 4 L CB -1.347 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 0.532 120.803 120.300 -0.047 0.000 1.938 5 Y HA -0.424 4.126 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 2.394 60.489 58.100 -0.008 0.000 1.086 5 Y CB -1.254 37.200 38.460 -0.010 0.000 0.928 5 Y HN 0.404 nan 8.280 nan 0.000 0.493 6 S N 0.767 116.434 115.700 -0.056 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 2.280 60.431 58.200 -0.081 0.000 1.186 6 S CB -1.157 62.103 63.200 0.100 0.000 1.084 6 S HN 0.566 nan 8.310 nan 0.000 0.434 7 L N 0.906 122.104 121.223 -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 1.647 56.485 54.840 -0.003 0.000 0.800 7 L CB -0.976 41.106 42.059 0.039 0.000 0.897 7 L HN 0.300 nan 8.230 nan 0.000 0.443 8 S N -0.612 115.026 115.700 -0.103 0.000 2.317 8 S HA -0.132 4.338 4.470 0.000 0.000 0.212 8 S C 1.840 176.363 174.600 -0.129 0.000 1.030 8 S CA 0.923 59.059 58.200 -0.106 0.000 0.970 8 S CB -0.228 62.901 63.200 -0.118 0.000 0.928 8 S HN 0.201 nan 8.310 nan 0.000 0.451 9 K N 1.528 121.780 120.400 -0.247 0.000 2.304 9 K HA -0.123 4.197 4.320 0.000 0.000 0.204 9 K C 1.834 178.430 176.600 -0.007 0.000 1.044 9 K CA 1.714 57.930 56.287 -0.119 0.000 0.932 9 K CB -0.884 31.520 32.500 -0.159 0.000 0.735 9 K HN 0.321 nan 8.250 nan 0.000 0.468 10 T N 0.743 115.248 114.554 -0.081 0.000 2.639 10 T HA -0.075 4.275 4.350 0.000 0.000 0.261 10 T C 1.675 176.331 174.700 -0.074 0.000 1.053 10 T CA 1.633 63.657 62.100 -0.127 0.000 1.158 10 T CB -0.230 68.573 68.868 -0.107 0.000 0.863 10 T HN 0.143 nan 8.240 nan 0.000 0.413 11 L N 0.861 122.058 121.223 -0.043 0.000 2.012 11 L HA -0.129 4.211 4.340 0.000 0.000 0.210 11 L C 2.695 179.528 176.870 -0.062 0.000 1.073 11 L CA 1.522 56.333 54.840 -0.047 0.000 0.748 11 L CB -0.615 41.443 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 1.578 178.158 176.600 -0.033 0.000 1.048 12 K CA 2.314 58.581 56.287 -0.032 0.000 0.948 12 K CB -0.236 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 -0.118 120.276 120.400 -0.011 0.000 2.393 13 D HA -0.128 4.512 4.640 0.000 0.000 0.220 13 D C 1.118 177.386 176.300 -0.054 0.000 0.974 13 D CA 0.974 54.975 54.000 0.002 0.000 0.931 13 D CB 0.133 40.981 40.800 0.080 0.000 0.889 13 D HN 0.417 nan 8.370 nan 0.000 0.512 14 A N -0.096 122.664 122.820 -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 0.367 52.294 52.037 -0.184 0.000 0.651 14 A CB -0.303 18.523 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 0.512 176.777 176.300 -0.059 0.000 1.107 15 R CA 1.567 57.616 56.100 -0.084 0.000 1.021 15 R CB -0.125 30.141 30.300 -0.056 0.000 0.852 15 R HN 0.529 nan 8.270 nan 0.000 0.475 16 D N -0.438 119.929 120.400 -0.055 0.000 2.652 16 D HA -0.012 4.628 4.640 0.000 0.000 0.261 16 D C 1.031 177.311 176.300 -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 0.166 4.486 4.320 0.000 0.000 0.192 17 K C 0.220 176.801 176.600 -0.031 0.000 1.029 17 K CA 0.245 56.513 56.287 -0.031 0.000 1.029 17 K CB 0.493 32.975 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 0.134 4.304 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 -0.877 60.405 61.300 -0.030 0.000 1.180 18 I CB 1.069 39.015 38.000 -0.091 0.000 1.336 18 I HN -0.266 nan 8.210 nan 0.000 0.467 19 V N 0.933 120.859 119.914 0.020 0.000 3.147 19 V HA 0.401 4.521 4.120 0.000 0.000 0.306 19 V C -0.079 176.041 176.094 0.042 0.000 1.209 19 V CA -1.154 61.159 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 1.021 121.243 120.200 0.038 0.000 2.786 20 E HA 0.292 4.642 4.350 0.000 0.000 0.229 20 E C 0.960 177.579 176.600 0.031 0.000 1.181 20 E CA 1.508 57.933 56.400 0.040 0.000 0.945 20 E CB -0.718 28.998 29.700 0.028 0.000 1.004 20 E HN 1.351 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 0.429 175.342 174.900 0.022 0.000 2.445 21 G CA -0.241 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 1.465 116.033 114.554 0.023 0.000 2.690 22 T HA 0.053 4.403 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 0.886 63.000 62.100 0.022 0.000 1.142 22 T CB -0.249 68.631 68.868 0.020 0.000 1.081 22 T HN 0.595 nan 8.240 nan 0.000 0.503 23 L N 3.875 125.116 121.223 0.029 0.000 2.395 23 L HA 0.256 4.596 4.340 0.000 0.000 0.269 23 L C 1.174 178.090 176.870 0.077 0.000 1.133 23 L CA -0.735 54.134 54.840 0.048 0.000 0.812 23 L CB 0.697 42.777 42.059 0.035 0.000 1.125 23 L HN 0.861 nan 8.230 nan 0.000 0.452 24 Y N 2.008 122.285 120.300 -0.038 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 1.968 60.044 58.100 -0.040 0.000 1.125 24 Y CB -0.396 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 0.444 116.134 115.700 -0.016 0.000 2.448 25 S HA -0.305 4.165 4.470 0.000 0.000 0.247 25 S C 1.429 175.955 174.600 -0.124 0.000 1.033 25 S CA 1.704 59.847 58.200 -0.094 0.000 1.003 25 S CB -0.850 62.350 63.200 0.000 0.000 0.786 25 S HN 0.682 nan 8.310 nan 0.000 0.495 26 N N 1.334 119.975 118.700 -0.098 0.000 2.422 26 N HA 0.064 4.804 4.740 0.000 0.000 0.181 26 N C 1.520 176.971 175.510 -0.099 0.000 1.080 26 N CA 1.205 54.212 53.050 -0.072 0.000 0.893 26 N CB 0.247 38.713 38.487 -0.036 0.000 0.973 26 N HN 0.711 nan 8.380 nan 0.000 0.456 27 V N -2.454 117.353 119.914 -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 0.528 62.720 62.300 -0.180 0.000 1.029 27 V CB 0.024 31.772 31.823 -0.125 0.000 0.843 27 V HN 0.125 nan 8.190 nan 0.000 0.438 28 S N 1.757 117.152 115.700 -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 2.384 60.245 58.200 -0.563 0.000 1.108 28 S CB -1.163 61.765 63.200 -0.453 0.000 0.975 28 S HN 0.661 nan 8.310 nan 0.000 0.442 29 D N 1.193 121.519 120.400 -0.124 0.000 2.182 29 D HA -0.032 4.608 4.640 0.000 0.000 0.201 29 D C 1.891 178.187 176.300 -0.006 0.000 0.986 29 D CA 1.152 55.134 54.000 -0.030 0.000 0.847 29 D CB -0.335 40.469 40.800 0.007 0.000 0.942 29 D HN 0.390 nan 8.370 nan 0.000 0.467 30 L N 0.976 122.177 121.223 -0.037 0.000 2.022 30 L HA -0.101 4.239 4.340 0.000 0.000 0.204 30 L C 2.131 178.979 176.870 -0.036 0.000 1.076 30 L CA 1.026 55.844 54.840 -0.036 0.000 0.749 30 L CB -0.683 41.346 42.059 -0.050 0.000 0.903 30 L HN -0.146 nan 8.230 nan 0.000 0.439 31 I N 0.125 120.674 120.570 -0.035 0.000 2.203 31 I HA -0.435 3.735 4.170 0.000 0.000 0.237 31 I C 2.568 178.748 176.117 0.106 0.000 0.993 31 I CA 1.613 62.946 61.300 0.055 0.000 1.277 31 I CB -1.765 36.298 38.000 0.104 0.000 0.984 31 I HN 0.474 nan 8.210 nan 0.000 0.402 32 Q N 0.136 119.972 119.800 0.060 0.000 1.914 32 Q HA -0.339 4.001 4.340 0.000 0.000 0.222 32 Q C 2.127 178.143 176.000 0.028 0.000 1.031 32 Q CA 2.612 58.446 55.803 0.053 0.000 0.886 32 Q CB -0.975 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 0.152 119.942 119.800 -0.017 0.000 2.124 33 Q HA -0.244 4.096 4.340 0.000 0.000 0.215 33 Q C 1.789 177.741 176.000 -0.079 0.000 1.015 33 Q CA 2.295 58.040 55.803 -0.097 0.000 0.890 33 Q CB -0.881 27.688 28.738 -0.282 0.000 0.966 33 Q HN 0.347 nan 8.270 nan 0.000 0.412 34 F N 0.996 120.828 119.950 -0.196 0.000 2.000 34 F HA -0.305 4.222 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 2.388 60.275 58.000 -0.188 0.000 1.183 34 F CB -1.024 37.877 39.000 -0.165 0.000 0.959 34 F HN 0.248 nan 8.300 nan 0.000 0.490 35 N N 0.387 119.043 118.700 -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 2.062 55.024 53.050 -0.147 0.000 0.880 35 N CB -1.101 37.395 38.487 0.014 0.000 1.069 35 N HN 0.428 nan 8.380 nan 0.000 0.461 36 Q N 1.102 120.838 119.800 -0.108 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 -0.141 0.000 1.006 36 Q CA 2.069 57.814 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 57.348 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 2.340 178.421 176.117 -0.059 0.000 1.019 38 I CA 2.085 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 0.422 120.940 120.570 -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 2.281 63.544 61.300 -0.063 0.000 1.308 39 I CB -0.983 36.978 38.000 -0.065 0.000 1.031 39 I HN 0.274 nan 8.210 nan 0.000 0.395 40 T N 1.047 115.510 114.554 -0.151 0.000 2.721 40 T HA -0.222 4.128 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 1.463 63.411 62.100 -0.252 0.000 1.145 40 T CB -0.146 68.564 68.868 -0.263 0.000 0.858 40 T HN 0.182 nan 8.240 nan 0.000 0.459 41 M N 1.029 120.480 119.600 -0.249 0.000 2.095 41 M HA 0.097 4.577 4.480 0.000 0.000 0.257 41 M C 0.917 177.115 176.300 -0.169 0.000 1.089 41 M CA 0.633 55.740 55.300 -0.323 0.000 1.138 41 M CB -1.452 30.885 32.600 -0.438 0.000 1.303 41 M HN 0.142 nan 8.290 nan 0.000 0.422 42 N N 1.164 119.884 118.700 0.033 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 0.131 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 1.950 110.845 108.800 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 -0.156 45.010 45.100 0.111 0.000 0.635 43 G HN 0.620 nan 8.290 nan 0.000 0.509 44 N N 1.495 120.268 118.700 0.122 0.000 2.467 44 N HA 0.467 5.207 4.740 0.000 0.000 0.262 44 N C -0.243 175.453 175.510 0.310 0.000 1.234 44 N CA 0.431 53.586 53.050 0.174 0.000 0.952 44 N CB 1.347 39.957 38.487 0.205 0.000 1.158 44 N HN 0.684 nan 8.380 nan 0.000 0.463 45 E N 0.282 120.656 120.200 0.290 0.000 2.293 45 E HA 0.470 4.820 4.350 0.000 0.000 0.270 45 E C -1.415 175.404 176.600 0.366 0.000 0.879 45 E CA -0.438 56.194 56.400 0.386 0.000 0.756 45 E CB 1.064 30.895 29.700 0.218 0.000 1.208 45 E HN 0.244 nan 8.360 nan 0.000 0.428 46 F N 1.024 121.150 119.950 0.293 0.000 2.654 46 F HA 0.481 5.008 4.527 0.000 0.000 0.334 46 F C -0.526 175.492 175.800 0.363 0.000 1.078 46 F CA -0.609 57.589 58.000 0.331 0.000 0.986 46 F CB 2.112 41.381 39.000 0.448 0.000 1.362 46 F HN 0.402 nan 8.300 nan 0.000 0.498 47 Q N 0.995 121.112 119.800 0.528 0.000 2.313 47 Q HA 0.511 4.851 4.340 0.000 0.000 0.255 47 Q C -1.736 174.463 176.000 0.331 0.000 0.944 47 Q CA -0.565 55.455 55.803 0.362 0.000 0.881 47 Q CB 2.126 30.971 28.738 0.177 0.000 1.375 47 Q HN 0.840 nan 8.270 nan 0.000 0.422 48 T N 0.311 115.077 114.554 0.354 0.000 2.907 48 T HA 0.936 5.286 4.350 0.000 0.000 0.292 48 T C 0.406 175.186 174.700 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 0.144 108.976 108.800 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 0.536 175.444 174.900 0.014 0.000 1.331 49 G CA 0.571 45.674 45.100 0.005 0.000 0.891 49 G HN 2.561 nan 8.290 nan 0.000 0.539 50 G N -1.571 107.231 108.800 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 0.686 45.794 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 0.771 62.086 61.300 0.025 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 6.358 115.187 108.800 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 0.542 175.486 174.900 0.074 0.000 1.270 52 G CA 0.541 45.680 45.100 0.066 0.000 0.988 52 G HN 0.738 nan 8.290 nan 0.000 0.551 53 N N 0.440 119.208 118.700 0.113 0.000 2.362 53 N HA 0.145 4.885 4.740 0.000 0.000 0.204 53 N C 0.387 175.997 175.510 0.167 0.000 1.166 53 N CA 0.036 53.167 53.050 0.134 0.000 0.831 53 N CB -0.183 38.395 38.487 0.152 0.000 1.008 53 N HN 0.403 nan 8.380 nan 0.000 0.472 54 L N 2.067 123.337 121.223 0.078 0.000 2.313 54 L HA 0.393 4.733 4.340 0.000 0.000 0.282 54 L C -2.233 174.614 176.870 -0.038 0.000 1.092 54 L CA -1.586 53.211 54.840 -0.070 0.000 0.831 54 L CB 0.613 42.552 42.059 -0.200 0.000 1.159 54 L HN -0.109 nan 8.230 nan 0.000 0.442 55 P HA 0.161 nan 4.420 nan 0.000 0.269 55 P C -0.890 176.399 177.300 -0.017 0.000 1.215 55 P CA 0.187 63.283 63.100 -0.007 0.000 0.780 55 P CB 0.423 32.129 31.700 0.010 0.000 0.898 56 I N 2.779 123.341 120.570 -0.013 0.000 2.353 56 I HA 0.432 4.602 4.170 0.000 0.000 0.293 56 I C 0.694 176.780 176.117 -0.052 0.000 0.992 56 I CA -0.385 60.910 61.300 -0.008 0.000 1.268 56 I CB 0.948 38.946 38.000 -0.004 0.000 1.387 56 I HN 0.153 nan 8.210 nan 0.000 0.478 57 R N 4.357 124.822 120.500 -0.058 0.000 2.621 57 R HA 0.456 4.796 4.340 0.000 0.000 0.284 57 R C -1.302 174.761 176.300 -0.394 0.000 0.998 57 R CA -0.972 54.950 56.100 -0.297 0.000 0.895 57 R CB 2.077 32.107 30.300 -0.450 0.000 1.195 57 R HN 0.554 nan 8.270 nan 0.000 0.450 58 N N 1.206 119.607 118.700 -0.498 0.000 2.417 58 N HA 0.508 5.248 4.740 0.000 0.000 0.300 58 N C -1.518 173.702 175.510 -0.484 0.000 1.102 58 N CA -0.439 52.449 53.050 -0.270 0.000 0.886 58 N CB 1.062 39.514 38.487 -0.057 0.000 1.203 58 N HN 0.294 nan 8.380 nan 0.000 0.496 59 W N 0.114 121.548 121.300 0.224 0.000 2.915 59 W HA 0.534 5.194 4.660 0.000 0.000 0.337 59 W C -0.723 175.961 176.519 0.276 0.000 1.102 59 W CA -0.565 56.887 57.345 0.178 0.000 1.224 59 W CB 0.757 30.220 29.460 0.006 0.000 1.416 59 W HN 0.351 nan 8.180 nan 0.000 0.503 60 N N 0.797 119.746 118.700 0.415 0.000 2.380 60 N HA 0.753 5.493 4.740 0.000 0.000 0.290 60 N C -1.807 173.891 175.510 0.313 0.000 1.236 60 N CA -0.765 52.541 53.050 0.427 0.000 0.780 60 N CB 1.710 40.346 38.487 0.249 0.000 1.438 60 N HN 0.116 nan 8.380 nan 0.000 0.491 61 F N 0.072 120.157 119.950 0.225 0.000 2.547 61 F HA 0.437 4.964 4.527 0.000 0.000 0.316 61 F C -0.556 175.418 175.800 0.290 0.000 1.121 61 F CA -0.766 57.415 58.000 0.302 0.000 0.911 61 F CB 1.747 40.817 39.000 0.116 0.000 1.179 61 F HN 0.331 nan 8.300 nan 0.000 0.443 62 D N 3.814 124.530 120.400 0.527 0.000 2.881 62 D HA 0.161 4.801 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 0.223 41.035 40.800 0.020 0.000 1.516 62 D HN 0.165 nan 8.370 nan 0.000 0.544 63 F N 0.209 120.194 119.950 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 -0.613 57.409 58.000 0.038 0.000 0.934 63 F CB 1.813 40.858 39.000 0.076 0.000 1.215 63 F HN 0.075 nan 8.300 nan 0.000 0.471 64 G N 1.468 110.359 108.800 0.153 0.000 2.572 64 G HA2 0.477 4.437 3.960 0.000 0.000 0.261 64 G HA3 0.477 4.437 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 -0.508 44.652 45.100 0.100 0.000 0.870 64 G HN 0.569 nan 8.290 nan 0.000 0.548 65 L N -0.935 120.344 121.223 0.093 0.000 2.776 65 L HA 0.455 4.795 4.340 0.000 0.000 0.165 65 L C 0.393 177.344 176.870 0.136 0.000 1.145 65 L CA -0.506 54.392 54.840 0.098 0.000 1.230 65 L CB 0.097 42.202 42.059 0.078 0.000 2.044 65 L HN 0.200 nan 8.230 nan 0.000 0.484 66 L N -0.530 120.791 121.223 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 -0.762 54.213 54.840 0.224 0.000 0.819 66 L CB 1.737 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 0.187 109.162 108.800 0.292 0.000 2.428 67 G HA2 0.137 4.097 3.960 0.000 0.000 0.290 67 G HA3 0.137 4.097 3.960 0.000 0.000 0.290 67 G C 0.953 175.862 174.900 0.016 0.000 0.996 67 G CA 0.036 45.215 45.100 0.131 0.000 1.406 67 G HN 0.779 nan 8.290 nan 0.000 0.445 68 T N -0.328 114.227 114.554 0.001 0.000 3.252 68 T HA -0.013 4.337 4.350 0.000 0.000 0.250 68 T C 2.050 176.524 174.700 -0.376 0.000 1.123 68 T CA 0.760 62.819 62.100 -0.068 0.000 1.006 68 T CB -0.042 68.884 68.868 0.098 0.000 0.992 68 T HN 0.533 nan 8.240 nan 0.000 0.547 69 T N 1.163 115.530 114.554 -0.313 0.000 2.673 69 T HA 0.200 4.550 4.350 0.000 0.000 0.248 69 T C 1.111 175.556 174.700 -0.425 0.000 1.080 69 T CA -0.304 61.613 62.100 -0.305 0.000 1.203 69 T CB -0.945 67.818 68.868 -0.176 0.000 0.893 69 T HN 0.358 nan 8.240 nan 0.000 0.404 70 L N 1.473 122.464 121.223 -0.387 0.000 2.637 70 L HA -0.069 4.271 4.340 0.000 0.000 0.323 70 L C 1.701 178.353 176.870 -0.363 0.000 1.289 70 L CA -0.152 54.478 54.840 -0.349 0.000 0.847 70 L CB 0.064 41.901 42.059 -0.370 0.000 1.070 70 L HN 0.358 nan 8.230 nan 0.000 0.548 71 L N 1.893 122.995 121.223 -0.203 0.000 2.194 71 L HA 0.139 4.479 4.340 0.000 0.000 0.197 71 L C 0.886 177.726 176.870 -0.049 0.000 1.106 71 L CA 1.338 56.115 54.840 -0.105 0.000 0.785 71 L CB -0.151 41.869 42.059 -0.065 0.000 0.960 71 L HN 0.652 nan 8.230 nan 0.000 0.465 72 N N -1.308 117.356 118.700 -0.059 0.000 2.566 72 N HA 0.528 5.268 4.740 0.000 0.000 0.299 72 N C -1.288 174.178 175.510 -0.074 0.000 1.277 72 N CA -0.432 52.600 53.050 -0.031 0.000 0.965 72 N CB 0.483 38.958 38.487 -0.020 0.000 1.142 72 N HN 0.023 nan 8.380 nan 0.000 0.596 73 L N 0.814 122.018 121.223 -0.031 0.000 2.333 73 L HA 0.422 4.762 4.340 0.000 0.000 0.280 73 L C -0.768 176.116 176.870 0.023 0.000 1.004 73 L CA -1.049 53.777 54.840 -0.023 0.000 0.820 73 L CB 1.321 43.428 42.059 0.079 0.000 1.247 73 L HN 0.617 nan 8.230 nan 0.000 0.416 74 D N 2.680 123.101 120.400 0.035 0.000 2.181 74 D HA 0.298 4.938 4.640 0.000 0.000 0.248 74 D C 0.834 177.190 176.300 0.093 0.000 1.020 74 D CA -0.340 53.690 54.000 0.049 0.000 0.891 74 D CB 2.250 43.066 40.800 0.027 0.000 1.187 74 D HN 0.519 nan 8.370 nan 0.000 0.443 75 A N 3.574 126.430 122.820 0.061 0.000 1.906 75 A HA -0.421 3.899 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 2.755 54.824 52.037 0.054 0.000 0.675 75 A CB -1.453 17.567 19.000 0.032 0.000 0.838 75 A HN 0.826 nan 8.150 nan 0.000 0.469 76 N N -1.829 116.911 118.700 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 2.265 55.354 53.050 0.065 0.000 0.864 76 N CB -0.472 38.052 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 -0.197 4.353 4.550 0.000 0.000 0.284 77 Y C 2.113 178.010 175.900 -0.005 0.000 1.154 77 Y CA 1.674 59.772 58.100 -0.003 0.000 1.149 77 Y CB -0.661 37.797 38.460 -0.003 0.000 0.976 77 Y HN -0.009 nan 8.280 nan 0.000 0.505 78 V N 0.424 120.334 119.914 -0.006 0.000 2.214 78 V HA -0.322 3.798 4.120 0.000 0.000 0.245 78 V C 2.384 178.406 176.094 -0.119 0.000 1.047 78 V CA 2.270 64.509 62.300 -0.101 0.000 0.998 78 V CB -0.943 30.872 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 2.357 178.927 176.600 -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 1.849 176.493 174.700 -0.093 0.000 1.109 80 T CA 0.982 63.043 62.100 -0.064 0.000 1.119 80 T CB 0.137 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 0.281 4.601 4.320 0.000 0.000 0.210 81 A C 2.510 180.031 177.584 -0.106 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 2.131 178.441 176.300 0.016 0.000 1.151 82 R CA 1.522 57.594 56.100 -0.046 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 0.027 0.000 2.223 83 N HA -0.128 4.612 4.740 0.000 0.000 0.185 83 N C 1.035 176.638 175.510 0.155 0.000 1.016 83 N CA 1.660 54.756 53.050 0.076 0.000 0.863 83 N CB 0.068 38.586 38.487 0.052 0.000 0.983 83 N HN 0.140 nan 8.380 nan 0.000 0.429 84 T N 1.078 115.726 114.554 0.156 0.000 2.978 84 T HA 0.147 4.497 4.350 0.000 0.000 0.262 84 T C 2.053 176.870 174.700 0.195 0.000 1.063 84 T CA 0.301 62.551 62.100 0.250 0.000 1.140 84 T CB 0.211 69.211 68.868 0.220 0.000 0.886 84 T HN 0.190 nan 8.240 nan 0.000 0.470 85 I N 1.582 122.207 120.570 0.092 0.000 2.142 85 I HA -0.167 4.003 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 62.523 61.300 0.074 0.000 1.343 85 I CB -0.439 37.552 38.000 -0.014 0.000 1.046 85 I HN 0.125 nan 8.210 nan 0.000 0.405 86 D N 0.194 120.697 120.400 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 1.513 55.623 54.000 0.184 0.000 0.874 86 D CB -0.223 40.667 40.800 0.151 0.000 0.922 86 D HN 0.405 nan 8.370 nan 0.000 0.464 87 Y N -0.206 120.216 120.300 0.204 0.000 2.337 87 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 87 Y C 1.786 177.733 175.900 0.079 0.000 1.123 87 Y CA 0.784 58.981 58.100 0.161 0.000 1.201 87 Y CB -0.261 38.285 38.460 0.143 0.000 1.011 87 Y HN -0.180 nan 8.280 nan 0.000 0.545 88 F N -1.241 118.687 119.950 -0.036 0.000 2.234 88 F HA -0.115 4.412 4.527 0.000 0.000 0.296 88 F C 2.271 178.054 175.800 -0.027 0.000 1.089 88 F CA 1.137 59.090 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 -0.175 nan 8.300 nan 0.000 0.498 89 V N 0.203 120.222 119.914 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 -0.935 30.932 31.823 0.075 0.000 0.633 89 V HN 0.201 nan 8.190 nan 0.000 0.449 90 D N -0.844 119.573 120.400 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 1.204 55.224 54.000 0.033 0.000 0.902 90 D CB -0.139 40.753 40.800 0.153 0.000 0.905 90 D HN 0.440 nan 8.370 nan 0.000 0.483 91 F N 0.073 119.695 119.950 -0.546 0.000 2.092 91 F HA -0.044 4.483 4.527 0.000 0.000 0.286 91 F C 2.230 177.611 175.800 -0.699 0.000 1.116 91 F CA 0.930 58.263 58.000 -1.113 0.000 1.185 91 F CB -0.832 37.464 39.000 -1.174 0.000 1.034 91 F HN -0.125 nan 8.300 nan 0.000 0.479 92 V N 1.099 120.664 119.914 -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 30.597 31.823 -0.192 0.000 0.649 92 V HN 0.439 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 1.892 55.798 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 0.744 53.681 53.050 -0.188 0.000 0.872 94 N CB 0.119 38.617 38.487 0.017 0.000 0.973 94 N HN 0.177 nan 8.380 nan 0.000 0.433 95 V N 0.556 120.148 119.914 -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 -0.486 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 1.916 60.860 59.018 -0.125 0.000 1.754 96 C CB -1.031 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 0.386 119.939 119.600 -0.078 0.000 2.116 97 M HA -0.246 4.234 4.480 0.000 0.000 0.255 97 M C 1.748 178.013 176.300 -0.059 0.000 1.075 97 M CA 2.383 57.652 55.300 -0.051 0.000 1.087 97 M CB -1.030 31.518 32.600 -0.085 0.000 1.340 97 M HN 0.453 nan 8.290 nan 0.000 0.402 98 D N 0.168 120.516 120.400 -0.087 0.000 2.178 98 D HA -0.187 4.453 4.640 0.000 0.000 0.201 98 D C 1.781 178.071 176.300 -0.018 0.000 0.980 98 D CA 1.227 55.193 54.000 -0.057 0.000 0.842 98 D CB 0.087 40.856 40.800 -0.052 0.000 0.948 98 D HN 0.345 nan 8.370 nan 0.000 0.472 99 E N -1.118 119.071 120.200 -0.018 0.000 2.474 99 E HA 0.166 4.516 4.350 0.000 0.000 0.195 99 E C 1.237 177.869 176.600 0.052 0.000 1.039 99 E CA 0.106 56.514 56.400 0.013 0.000 0.881 99 E CB -0.031 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 0.150 119.781 119.600 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 0.076 55.433 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 -3.463 116.516 119.914 0.108 0.000 3.371 101 V HA 0.285 4.405 4.120 0.000 0.000 0.246 101 V C 0.710 176.882 176.094 0.130 0.000 1.303 101 V CA -0.360 62.015 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 2.672 123.231 120.500 0.098 0.000 2.438 102 R HA 0.538 4.878 4.340 0.000 0.000 0.287 102 R C -0.253 176.095 176.300 0.081 0.000 1.077 102 R CA 0.146 56.292 56.100 0.077 0.000 1.034 102 R CB 0.529 30.859 30.300 0.050 0.000 0.993 102 R HN 0.706 nan 8.270 nan 0.000 0.459 103 E N 0.632 120.855 120.200 0.038 0.000 2.339 103 E HA 0.567 4.917 4.350 0.000 0.000 0.262 103 E C -1.001 175.570 176.600 -0.049 0.000 0.934 103 E CA -1.130 55.248 56.400 -0.037 0.000 0.802 103 E CB 2.183 31.808 29.700 -0.125 0.000 1.275 103 E HN 0.352 nan 8.360 nan 0.000 0.427 104 S N -0.069 115.579 115.700 -0.087 0.000 2.584 104 S HA 0.043 4.513 4.470 0.000 0.000 0.280 104 S C -0.058 174.496 174.600 -0.077 0.000 1.162 104 S CA -0.485 57.680 58.200 -0.059 0.000 0.951 104 S CB 1.431 64.615 63.200 -0.025 0.000 1.108 104 S HN 0.544 nan 8.310 nan 0.000 0.464 105 Q N 3.498 123.258 119.800 -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 1.605 57.368 55.803 -0.066 0.000 0.839 105 Q CB -0.366 28.340 28.738 -0.052 0.000 0.904 105 Q HN 0.830 nan 8.270 nan 0.000 0.427 106 R N 0.981 121.459 120.500 -0.036 0.000 2.196 106 R HA -0.122 4.218 4.340 0.000 0.000 0.227 106 R C 0.580 176.863 176.300 -0.027 0.000 1.108 106 R CA 1.260 57.343 56.100 -0.028 0.000 0.884 106 R CB -1.305 28.983 30.300 -0.020 0.000 0.839 106 R HN 0.125 nan 8.270 nan 0.000 0.431 107 N N 1.133 119.821 118.700 -0.020 0.000 2.936 107 N HA 0.223 4.963 4.740 0.000 0.000 0.243 107 N C -0.041 175.465 175.510 -0.007 0.000 1.149 107 N CA 0.191 53.235 53.050 -0.011 0.000 0.914 107 N CB 1.208 39.696 38.487 0.001 0.000 1.179 107 N HN 0.549 nan 8.380 nan 0.000 0.502 108 G N 0.634 109.421 108.800 -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 1.284 176.199 174.900 0.024 0.000 1.173 108 G CA 0.038 45.125 45.100 -0.022 0.000 0.779 108 G HN 0.465 nan 8.290 nan 0.000 0.540 109 I N 0.730 121.321 120.570 0.036 0.000 2.556 109 I HA 0.508 4.678 4.170 0.000 0.000 0.251 109 I C 1.720 177.937 176.117 0.166 0.000 1.105 109 I CA 0.121 61.468 61.300 0.078 0.000 1.436 109 I CB -0.187 37.819 38.000 0.010 0.000 1.139 109 I HN 0.064 nan 8.210 nan 0.000 0.438 110 A N 1.494 124.387 122.820 0.120 0.000 2.346 110 A HA 0.451 4.771 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 -0.811 51.309 52.037 0.139 0.000 0.798 110 A CB -1.278 17.772 19.000 0.085 0.000 1.073 110 A HN 0.250 nan 8.150 nan 0.000 0.502 111 P HA 0.101 nan 4.420 nan 0.000 0.268 111 P C 0.084 177.405 177.300 0.035 0.000 1.208 111 P CA 0.085 63.215 63.100 0.051 0.000 0.777 111 P CB 0.524 32.236 31.700 0.020 0.000 0.875 112 Q N 0.112 119.929 119.800 0.027 0.000 2.652 112 Q HA 0.075 4.415 4.340 0.000 0.000 0.211 112 Q C 0.578 176.583 176.000 0.009 0.000 0.858 112 Q CA 0.547 56.363 55.803 0.021 0.000 0.895 112 Q CB -1.126 27.630 28.738 0.030 0.000 1.194 112 Q HN 0.605 nan 8.270 nan 0.000 0.645 113 S N 2.254 117.959 115.700 0.008 0.000 2.558 113 S HA -0.030 4.440 4.470 0.000 0.000 0.287 113 S C 0.531 175.128 174.600 -0.004 0.000 1.321 113 S CA -0.057 58.146 58.200 0.005 0.000 1.048 113 S CB 0.577 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 2.331 122.732 120.400 0.001 0.000 2.221 114 D HA -0.060 4.580 4.640 0.000 0.000 0.204 114 D C 1.979 178.261 176.300 -0.029 0.000 0.982 114 D CA 1.449 55.438 54.000 -0.017 0.000 0.857 114 D CB -0.481 40.318 40.800 -0.001 0.000 0.934 114 D HN 0.604 nan 8.370 nan 0.000 0.475 115 S N 0.499 116.217 115.700 0.029 0.000 2.338 115 S HA -0.120 4.350 4.470 0.000 0.000 0.218 115 S C 1.833 176.464 174.600 0.050 0.000 1.032 115 S CA 0.486 58.751 58.200 0.109 0.000 0.999 115 S CB -0.304 62.969 63.200 0.121 0.000 0.905 115 S HN 0.171 nan 8.310 nan 0.000 0.439 116 L N 2.087 123.307 121.223 -0.004 0.000 2.072 116 L HA 0.140 4.480 4.340 0.000 0.000 0.205 116 L C 1.944 178.765 176.870 -0.081 0.000 1.079 116 L CA 1.352 56.167 54.840 -0.040 0.000 0.752 116 L CB -0.736 41.298 42.059 -0.043 0.000 0.906 116 L HN 0.282 nan 8.230 nan 0.000 0.436 117 I N -0.140 120.389 120.570 -0.068 0.000 2.229 117 I HA -0.408 3.762 4.170 0.000 0.000 0.250 117 I C 2.502 178.535 176.117 -0.140 0.000 1.096 117 I CA 1.828 63.081 61.300 -0.077 0.000 1.358 117 I CB -0.409 37.558 38.000 -0.056 0.000 1.047 117 I HN 0.368 nan 8.210 nan 0.000 0.422 118 K N 0.983 121.261 120.400 -0.204 0.000 2.217 118 K HA -0.105 4.215 4.320 0.000 0.000 0.202 118 K C 2.051 178.308 176.600 -0.572 0.000 1.051 118 K CA 0.825 56.907 56.287 -0.343 0.000 0.952 118 K CB 0.103 32.333 32.500 -0.450 0.000 0.736 118 K HN 0.306 nan 8.250 nan 0.000 0.453 119 L N 0.476 121.425 121.223 -0.456 0.000 2.109 119 L HA -0.107 4.233 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 1.144 55.653 54.840 -0.551 0.000 0.760 119 L CB -0.510 41.419 42.059 -0.217 0.000 0.910 119 L HN 0.211 nan 8.230 nan 0.000 0.437 120 S N 0.195 115.785 115.700 -0.183 0.000 2.537 120 S HA -0.044 4.426 4.470 0.000 0.000 0.240 120 S C 1.317 175.886 174.600 -0.052 0.000 0.981 120 S CA 0.239 58.395 58.200 -0.073 0.000 0.948 120 S CB -1.304 61.876 63.200 -0.032 0.000 0.759 120 S HN 0.359 nan 8.310 nan 0.000 0.531 121 G N 1.217 109.942 108.800 -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 0.673 121.321 120.570 0.131 0.000 2.252 122 I HA -0.116 4.054 4.170 0.000 0.000 0.245 122 I C 2.757 178.984 176.117 0.183 0.000 1.102 122 I CA 1.711 63.091 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 -0.172 4.148 4.320 0.000 0.000 0.197 123 K C 1.229 177.864 176.600 0.058 0.000 1.044 123 K CA 1.607 57.965 56.287 0.119 0.000 0.938 123 K CB -0.635 31.889 32.500 0.040 0.000 0.767 123 K HN 0.323 nan 8.250 nan 0.000 0.481 124 F N 0.970 120.929 119.950 0.015 0.000 2.717 124 F HA 0.251 4.778 4.527 0.000 0.000 0.297 124 F C 1.883 177.696 175.800 0.022 0.000 1.113 124 F CA -0.387 57.623 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 1.338 121.873 120.400 0.225 0.000 2.444 125 K HA -0.129 4.191 4.320 0.000 0.000 0.200 125 K C 1.293 177.957 176.600 0.108 0.000 1.045 125 K CA 0.924 57.297 56.287 0.145 0.000 0.934 125 K CB -0.284 32.285 32.500 0.115 0.000 0.756 125 K HN 0.073 nan 8.250 nan 0.000 0.477 126 R N 0.149 120.698 120.500 0.081 0.000 2.858 126 R HA 0.046 4.386 4.340 0.000 0.000 0.228 126 R C 0.398 176.723 176.300 0.041 0.000 1.471 126 R CA 0.428 56.555 56.100 0.044 0.000 1.342 126 R CB -0.160 30.141 30.300 0.002 0.000 1.152 126 R HN 0.341 nan 8.270 nan 0.000 0.521 127 I N -2.521 118.093 120.570 0.074 0.000 4.779 127 I HA 0.023 4.193 4.170 0.000 0.000 0.339 127 I C 0.330 176.514 176.117 0.111 0.000 1.293 127 I CA -0.547 60.789 61.300 0.061 0.000 1.324 127 I CB 0.126 38.158 38.000 0.052 0.000 1.424 127 I HN -0.001 nan 8.210 nan 0.000 0.489 128 N N 2.873 121.662 118.700 0.148 0.000 2.283 128 N HA 0.071 4.811 4.740 0.000 0.000 0.236 128 N C -0.782 174.919 175.510 0.320 0.000 1.252 128 N CA 1.013 54.188 53.050 0.209 0.000 0.856 128 N CB 0.387 38.975 38.487 0.169 0.000 1.099 128 N HN 0.180 nan 8.380 nan 0.000 0.444 129 F N 0.874 120.892 119.950 0.112 0.000 2.780 129 F HA 0.148 4.675 4.527 0.000 0.000 0.320 129 F C -1.357 174.528 175.800 0.142 0.000 1.118 129 F CA -1.026 57.031 58.000 0.094 0.000 0.964 129 F CB 0.268 39.298 39.000 0.050 0.000 1.249 129 F HN 0.556 nan 8.300 nan 0.000 0.455 130 D N 3.845 123.831 120.400 -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 54.991 54.000 -0.534 0.000 0.940 130 D CB -0.501 39.683 40.800 -1.027 0.000 0.841 130 D HN 0.750 nan 8.370 nan 0.000 0.391 131 N N 0.874 119.626 118.700 0.087 0.000 3.209 131 N HA 0.079 4.819 4.740 0.000 0.000 0.309 131 N C 0.911 176.397 175.510 -0.040 0.000 1.384 131 N CA 0.136 53.215 53.050 0.048 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 -0.012 4.458 4.470 0.000 0.000 0.215 132 S C 0.910 175.527 174.600 0.028 0.000 0.966 132 S CA -0.535 57.670 58.200 0.009 0.000 0.911 132 S CB 0.324 63.528 63.200 0.005 0.000 0.780 132 S HN 0.164 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 1.135 175.761 174.600 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 3.744 123.981 120.200 0.060 0.000 2.435 134 E HA -0.335 4.015 4.350 0.000 0.000 0.242 134 E C 0.501 177.098 176.600 -0.004 0.000 1.125 134 E CA 2.383 58.799 56.400 0.026 0.000 1.067 134 E CB -0.270 29.482 29.700 0.086 0.000 0.903 134 E HN 0.941 nan 8.360 nan 0.000 0.466 135 Y N -0.496 119.799 120.300 -0.008 0.000 2.184 135 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 135 Y C 2.215 178.148 175.900 0.054 0.000 1.129 135 Y CA 1.227 59.377 58.100 0.084 0.000 1.144 135 Y CB -0.390 38.175 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 2.286 178.376 176.117 -0.046 0.000 1.117 136 I CA 1.498 62.741 61.300 -0.095 0.000 1.404 136 I CB -0.607 37.007 38.000 -0.644 0.000 1.071 136 I HN 0.264 nan 8.210 nan 0.000 0.419 137 E N 0.378 120.510 120.200 -0.113 0.000 2.086 137 E HA -0.292 4.058 4.350 0.000 0.000 0.200 137 E C 1.721 178.265 176.600 -0.095 0.000 1.012 137 E CA 1.703 58.040 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 0.586 nan 8.360 nan 0.000 0.453 138 N N -0.115 118.489 118.700 -0.161 0.000 2.409 138 N HA -0.121 4.619 4.740 0.000 0.000 0.179 138 N C 1.453 176.937 175.510 -0.044 0.000 1.032 138 N CA 0.520 53.437 53.050 -0.223 0.000 0.898 138 N CB -0.258 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 2.381 139 W HA -0.054 4.606 4.660 0.000 0.000 0.301 139 W C 1.435 177.941 176.519 -0.022 0.000 1.205 139 W CA 0.923 58.265 57.345 -0.005 0.000 1.285 139 W CB -0.453 29.021 29.460 0.022 0.000 1.133 139 W HN 0.032 nan 8.180 nan 0.000 0.521 140 N N 1.065 119.911 118.700 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 2.240 55.378 53.050 0.146 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 1.380 122.580 121.223 -0.040 0.000 2.283 141 L HA -0.208 4.132 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 1.138 55.938 54.840 -0.067 0.000 0.772 141 L CB -0.410 41.600 42.059 -0.083 0.000 0.899 141 L HN 0.337 nan 8.230 nan 0.000 0.439 142 Q N 0.004 119.715 119.800 -0.147 0.000 2.250 142 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 142 Q C 1.781 177.660 176.000 -0.201 0.000 0.941 142 Q CA 0.747 56.439 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 1.314 119.885 118.700 -0.214 0.000 2.106 143 N HA -0.086 4.654 4.740 0.000 0.000 0.188 143 N C 1.337 176.801 175.510 -0.077 0.000 1.029 143 N CA 0.974 53.935 53.050 -0.148 0.000 0.848 143 N CB -0.043 38.404 38.487 -0.067 0.000 1.007 143 N HN 0.256 nan 8.380 nan 0.000 0.423 144 R N 0.824 121.290 120.500 -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 -0.066 56.013 56.100 -0.036 0.000 1.041 144 R CB 0.075 30.361 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 -0.675 175.595 176.300 -0.051 0.000 0.902 145 R CA 0.696 56.758 56.100 -0.063 0.000 0.667 145 R CB -1.373 28.896 30.300 -0.052 0.000 1.504 145 R HN 0.442 nan 8.270 nan 0.000 0.489 146 Q N -0.104 119.662 119.800 -0.056 0.000 2.687 146 Q HA 0.387 4.727 4.340 0.000 0.000 0.305 146 Q C -0.478 175.492 176.000 -0.050 0.000 1.006 146 Q CA -1.174 54.601 55.803 -0.047 0.000 0.763 146 Q CB 2.111 30.823 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 0.358 56.435 56.100 -0.039 0.000 0.962 147 R CB 0.078 30.361 30.300 -0.029 0.000 0.987 147 R HN 0.691 nan 8.270 nan 0.000 0.451 148 T N 0.731 115.251 114.554 -0.055 0.000 4.022 148 T HA 0.567 4.917 4.350 0.000 0.000 0.347 148 T C 0.698 175.340 174.700 -0.097 0.000 1.227 148 T CA -0.017 62.024 62.100 -0.099 0.000 0.898 148 T CB 0.456 69.287 68.868 -0.062 0.000 2.033 148 T HN 0.621 nan 8.240 nan 0.000 0.525 149 G N -0.065 108.659 108.800 -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 -1.247 173.556 174.900 -0.162 0.000 1.476 149 G CA -1.093 44.002 45.100 -0.009 0.000 0.949 149 G HN 0.576 nan 8.290 nan 0.000 0.633 150 F N 0.148 120.182 119.950 0.140 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 -1.069 57.005 58.000 0.123 0.000 0.994 150 F CB 2.067 41.134 39.000 0.112 0.000 1.341 150 F HN 0.394 nan 8.300 nan 0.000 0.498 151 T N 1.797 116.451 114.554 0.167 0.000 2.807 151 T HA 0.695 5.045 4.350 0.000 0.000 0.279 151 T C -1.500 173.161 174.700 -0.064 0.000 0.993 151 T CA -0.355 61.849 62.100 0.174 0.000 0.970 151 T CB 0.490 69.404 68.868 0.075 0.000 0.950 151 T HN 0.211 nan 8.240 nan 0.000 0.441 152 F N 1.471 121.496 119.950 0.126 0.000 2.578 152 F HA 0.443 4.970 4.527 0.000 0.000 0.311 152 F C -0.065 175.816 175.800 0.136 0.000 1.094 152 F CA -1.274 56.794 58.000 0.113 0.000 0.923 152 F CB 1.373 40.414 39.000 0.068 0.000 1.230 152 F HN 0.544 nan 8.300 nan 0.000 0.450 153 H N 2.463 121.645 119.070 0.187 0.000 2.467 153 H HA 0.399 4.955 4.556 0.000 0.000 0.326 153 H C -0.292 175.104 175.328 0.114 0.000 1.094 153 H CA -1.212 54.906 56.048 0.117 0.000 1.253 153 H CB 1.052 30.852 29.762 0.063 0.000 1.439 153 H HN 0.593 nan 8.280 nan 0.000 0.479 154 K N 4.189 124.428 120.400 -0.268 0.000 4.075 154 K HA -0.136 4.184 4.320 0.000 0.000 0.278 154 K C -2.410 174.134 176.600 -0.093 0.000 0.862 154 K CA 0.446 56.589 56.287 -0.240 0.000 0.762 154 K CB -0.719 31.517 32.500 -0.441 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 -0.551 176.704 177.300 -0.075 0.000 1.238 155 P CA 0.036 63.121 63.100 -0.026 0.000 0.794 155 P CB 0.548 32.176 31.700 -0.120 0.000 0.959 156 N N 1.085 119.740 118.700 -0.075 0.000 2.904 156 N HA 0.143 4.883 4.740 0.000 0.000 0.257 156 N C 0.269 175.886 175.510 0.179 0.000 1.363 156 N CA -0.322 52.739 53.050 0.018 0.000 0.856 156 N CB -0.524 37.870 38.487 -0.154 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 0.345 4.516 4.170 0.000 0.000 0.282 157 I C -0.340 175.681 176.117 -0.159 0.000 1.207 157 I CA 0.437 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 4.205 124.260 119.950 0.174 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.897 173.997 175.800 0.156 0.000 1.122 158 F CA -2.563 55.524 58.000 0.144 0.000 1.120 158 F CB 0.241 39.331 39.000 0.150 0.000 1.142 158 F HN -0.059 nan 8.300 nan 0.000 0.483 159 P HA -0.104 nan 4.420 nan 0.000 0.271 159 P C -0.731 176.736 177.300 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 2.016 122.424 120.300 0.180 0.000 2.717 160 Y HA 0.154 4.704 4.550 0.000 0.000 0.330 160 Y C 0.356 176.366 175.900 0.184 0.000 1.217 160 Y CA 1.195 59.408 58.100 0.187 0.000 1.506 160 Y CB 0.291 38.842 38.460 0.152 0.000 1.268 160 Y HN 0.338 nan 8.280 nan 0.000 0.561 161 S N 5.113 120.581 115.700 -0.386 0.000 2.689 161 S HA 0.782 5.252 4.470 0.000 0.000 0.274 161 S C -1.584 172.839 174.600 -0.296 0.000 1.176 161 S CA -0.179 57.930 58.200 -0.152 0.000 1.014 161 S CB 0.261 63.571 63.200 0.184 0.000 1.071 161 S HN 1.102 nan 8.310 nan 0.000 0.478 162 A N 3.353 125.957 122.820 -0.360 0.000 2.375 162 A HA 0.871 5.191 4.320 0.000 0.000 0.291 162 A C -0.117 177.234 177.584 -0.388 0.000 1.160 162 A CA -0.436 51.393 52.037 -0.346 0.000 0.747 162 A CB 1.351 20.232 19.000 -0.200 0.000 1.170 162 A HN 0.959 nan 8.150 nan 0.000 0.458 163 S N 1.057 116.196 115.700 -0.935 0.000 2.800 163 S HA 0.925 5.395 4.470 0.000 0.000 0.293 163 S C -1.542 172.261 174.600 -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 0.847 5.374 4.527 0.000 0.000 0.315 164 F C -0.999 174.772 175.800 -0.048 0.000 1.126 164 F CA -0.637 57.058 58.000 -0.508 0.000 0.950 164 F CB 1.587 40.519 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.860 117.650 114.554 0.392 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.021 173.824 174.700 0.243 0.000 0.985 165 T CA -0.460 61.802 62.100 0.269 0.000 1.008 165 T CB 1.192 70.229 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 0.504 42.554 42.059 -0.015 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.606 121.259 118.700 -0.078 0.000 2.416 167 N HA -0.015 4.725 4.740 0.000 0.000 0.177 167 N C 0.520 175.970 175.510 -0.100 0.000 1.036 167 N CA 0.670 53.670 53.050 -0.083 0.000 0.901 167 N CB 0.476 38.906 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.025 121.451 120.500 -0.124 0.000 2.515 168 R HA 0.275 4.615 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 -0.180 55.843 56.100 -0.130 0.000 0.914 168 R CB 1.280 31.515 30.300 -0.109 0.000 1.191 168 R HN 0.075 nan 8.270 nan 0.000 0.435 169 S N 3.076 118.653 115.700 -0.205 0.000 2.625 169 S HA 0.563 5.033 4.470 0.000 0.000 0.271 169 S C -1.545 172.879 174.600 -0.293 0.000 1.161 169 S CA -0.887 57.120 58.200 -0.320 0.000 0.820 169 S CB 2.402 65.374 63.200 -0.381 0.000 1.137 169 S HN 0.629 nan 8.310 nan 0.000 0.470 170 Q N -0.968 118.590 119.800 -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 -0.283 0.000 0.801 170 Q CB 0.203 28.845 28.738 -0.160 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.228 nan 4.420 nan 0.000 0.217 171 P C 1.132 178.478 177.300 0.076 0.000 1.158 171 P CA 3.350 66.416 63.100 -0.057 0.000 0.887 171 P CB -0.052 31.647 31.700 -0.001 0.000 0.792 172 A N -1.788 121.056 122.820 0.040 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 0.965 53.081 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 -0.528 118.538 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.163 175.518 175.328 0.046 0.000 1.176 173 H CA 0.940 56.946 56.048 -0.071 0.000 1.142 173 H CB -1.180 28.565 29.762 -0.028 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.178 119.299 120.400 0.129 0.000 2.433 174 D HA 0.097 4.737 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 0.511 119.261 118.700 0.084 0.000 2.732 175 N HA 0.194 4.934 4.740 0.000 0.000 0.235 175 N C -1.478 173.909 175.510 -0.205 0.000 1.466 175 N CA -0.298 52.842 53.050 0.151 0.000 0.751 175 N CB 0.175 38.841 38.487 0.298 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.418 121.178 121.223 -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 53.787 54.840 -0.633 0.000 0.801 176 L CB 1.407 42.920 42.059 -0.911 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.024 120.534 119.600 -0.150 0.000 2.322 177 M HA 0.635 5.115 4.480 0.000 0.000 0.285 177 M C -0.894 175.208 176.300 -0.330 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.756 34.313 32.600 -0.073 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.269 110.611 108.800 -0.763 0.000 2.360 178 G HA2 0.485 4.445 3.960 0.000 0.000 0.276 178 G HA3 0.485 4.445 3.960 0.000 0.000 0.276 178 G C -1.447 172.855 174.900 -0.997 0.000 1.256 178 G CA 0.127 44.838 45.100 -0.649 0.000 0.890 178 G HN 0.920 nan 8.290 nan 0.000 0.486 179 T N -1.999 112.318 114.554 -0.395 0.000 2.896 179 T HA 0.752 5.102 4.350 0.000 0.000 0.297 179 T C -0.246 174.577 174.700 0.206 0.000 1.108 179 T CA -0.370 61.650 62.100 -0.133 0.000 1.004 179 T CB 1.858 70.785 68.868 0.098 0.000 1.159 179 T HN 1.524 nan 8.240 nan 0.000 0.499 180 M N 0.621 120.250 119.600 0.049 0.000 2.501 180 M HA 0.917 5.397 4.480 0.000 0.000 0.293 180 M C -1.949 174.017 176.300 -0.557 0.000 1.192 180 M CA -0.859 54.228 55.300 -0.356 0.000 0.886 180 M CB 2.245 34.483 32.600 -0.604 0.000 1.710 180 M HN 0.999 nan 8.290 nan 0.000 0.457 181 W N 1.943 122.936 121.300 -0.512 0.000 2.988 181 W HA 0.806 5.466 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 56.060 57.345 -0.244 0.000 1.176 181 W CB 1.001 30.240 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 -1.883 175.131 176.870 0.241 0.000 0.971 182 L CA -0.641 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 4.879 123.700 118.700 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 -0.259 52.854 53.050 0.104 0.000 0.921 183 N CB 2.102 40.590 38.487 0.002 0.000 1.149 183 N HN 0.766 nan 8.380 nan 0.000 0.492 184 A N 0.612 123.615 122.820 0.305 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.689 178.511 177.584 0.396 0.000 1.054 184 A CA -0.030 52.228 52.037 0.369 0.000 0.756 184 A CB 0.622 19.836 19.000 0.355 0.000 1.293 184 A HN 0.824 nan 8.150 nan 0.000 0.395 185 G N 1.882 110.904 108.800 0.369 0.000 2.601 185 G HA2 -0.185 3.775 3.960 0.000 0.000 0.306 185 G HA3 -0.185 3.775 3.960 0.000 0.000 0.306 185 G C 1.272 176.263 174.900 0.151 0.000 1.172 185 G CA 1.325 46.566 45.100 0.234 0.000 0.966 185 G HN 2.341 nan 8.290 nan 0.000 0.542 186 S N 0.365 116.156 115.700 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 0.650 121.119 120.200 0.447 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.533 175.239 176.600 0.286 0.000 0.892 187 E CA -0.928 55.682 56.400 0.350 0.000 0.775 187 E CB 1.504 31.331 29.700 0.211 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.757 123.427 120.570 0.168 0.000 2.533 188 I HA 0.277 4.447 4.170 0.000 0.000 0.290 188 I C -0.739 175.434 176.117 0.094 0.000 1.056 188 I CA -0.595 60.744 61.300 0.065 0.000 1.057 188 I CB 2.101 40.084 38.000 -0.029 0.000 1.240 188 I HN 0.440 nan 8.210 nan 0.000 0.423 189 Q N 4.700 124.576 119.800 0.127 0.000 2.323 189 Q HA 0.702 5.042 4.340 0.000 0.000 0.271 189 Q C -1.595 174.539 176.000 0.224 0.000 1.048 189 Q CA -0.643 55.242 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 1.118 121.084 119.914 0.087 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.784 174.296 176.094 -0.022 0.000 1.099 190 V CA -0.342 61.947 62.300 -0.018 0.000 0.920 190 V CB 1.909 33.547 31.823 -0.308 0.000 1.014 190 V HN 0.848 nan 8.190 nan 0.000 0.425 191 A N 4.137 126.965 122.820 0.014 0.000 2.386 191 A HA 0.963 5.283 4.320 0.000 0.000 0.311 191 A C -0.072 177.503 177.584 -0.016 0.000 1.068 191 A CA -0.147 51.921 52.037 0.051 0.000 0.743 191 A CB 1.880 20.994 19.000 0.190 0.000 1.258 191 A HN 1.655 nan 8.150 nan 0.000 0.429 192 G N 0.704 109.395 108.800 -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 -0.731 173.706 174.900 -0.772 0.000 1.194 192 G CA -0.480 43.839 45.100 -1.302 0.000 0.922 192 G HN 1.000 nan 8.290 nan 0.000 0.467 193 F N 0.547 120.278 119.950 -0.366 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.037 174.970 175.800 0.345 0.000 1.076 193 F CA -1.812 56.273 58.000 0.142 0.000 0.921 193 F CB 2.779 41.965 39.000 0.310 0.000 1.209 193 F HN 0.314 nan 8.300 nan 0.000 0.462 194 D N 1.963 122.693 120.400 0.551 0.000 2.386 194 D HA 0.202 4.842 4.640 0.000 0.000 0.247 194 D C -0.124 176.421 176.300 0.409 0.000 1.336 194 D CA -0.508 53.722 54.000 0.382 0.000 0.976 194 D CB 0.439 41.377 40.800 0.230 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.508 121.907 120.300 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 -0.230 0.000 1.166 195 Y CA 1.081 59.257 58.100 0.126 0.000 1.203 195 Y CB 0.251 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 -1.147 114.398 115.700 -0.259 0.000 2.603 196 S HA -0.096 4.374 4.470 0.000 0.000 0.220 196 S C 1.094 175.424 174.600 -0.450 0.000 0.967 196 S CA 0.191 57.896 58.200 -0.824 0.000 0.920 196 S CB -0.628 62.362 63.200 -0.350 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 1.007 120.166 119.300 -0.236 0.000 4.235 197 C HA -0.135 4.325 4.460 0.000 0.000 0.301 197 C C 1.401 176.263 174.990 -0.214 0.000 1.409 197 C CA 0.162 59.012 59.018 -0.279 0.000 2.024 197 C CB -3.004 24.379 27.740 -0.596 0.000 1.286 197 C HN 2.152 nan 8.230 nan 0.000 0.746 198 A N -0.830 121.907 122.820 -0.137 0.000 2.799 198 A HA -0.292 4.028 4.320 0.000 0.000 0.287 198 A C 1.207 178.740 177.584 -0.086 0.000 1.484 198 A CA 1.435 53.409 52.037 -0.106 0.000 0.813 198 A CB -1.796 17.142 19.000 -0.103 0.000 1.009 198 A HN 1.996 nan 8.150 nan 0.000 0.545 199 I N 0.133 120.653 120.570 -0.082 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.391 177.510 176.117 0.004 0.000 1.111 199 I CA 2.506 63.793 61.300 -0.022 0.000 1.382 199 I CB -0.218 37.796 38.000 0.024 0.000 1.060 199 I HN 0.515 nan 8.210 nan 0.000 0.418 200 N N 0.516 119.217 118.700 0.002 0.000 2.204 200 N HA 0.321 5.061 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 0.394 53.447 53.050 0.006 0.000 0.867 200 N CB 0.363 38.865 38.487 0.026 0.000 1.043 200 N HN 0.298 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 -2.163 175.387 177.584 -0.057 0.000 1.115 201 A CA -1.263 50.736 52.037 -0.063 0.000 0.812 201 A CB 0.175 19.119 19.000 -0.094 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 1.214 53.230 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 -1.801 116.872 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.156 175.314 175.510 -0.066 0.000 1.072 204 N CA 1.351 54.369 53.050 -0.054 0.000 0.710 204 N CB -1.103 37.359 38.487 -0.043 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.065 114.572 114.554 -0.079 0.000 2.881 205 T HA 0.407 4.757 4.350 0.000 0.000 0.290 205 T C -0.567 174.040 174.700 -0.154 0.000 1.000 205 T CA -0.556 61.489 62.100 -0.092 0.000 0.978 205 T CB 2.104 70.928 68.868 -0.073 0.000 0.997 205 T HN 0.076 nan 8.240 nan 0.000 0.443 206 Q N 2.581 122.254 119.800 -0.211 0.000 2.322 206 Q HA 0.514 4.854 4.340 0.000 0.000 0.265 206 Q C -0.680 174.948 176.000 -0.619 0.000 0.985 206 Q CA -0.676 54.881 55.803 -0.410 0.000 0.849 206 Q CB 1.494 29.968 28.738 -0.441 0.000 1.274 206 Q HN 0.556 nan 8.270 nan 0.000 0.449 207 Q N 3.064 122.494 119.800 -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 0.145 55.603 55.803 -0.575 0.000 0.904 207 Q CB 0.610 29.146 28.738 -0.338 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.852 120.507 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.233 175.172 175.800 -0.658 0.000 1.069 208 F CA -0.864 56.720 58.000 -0.694 0.000 0.953 208 F CB 2.309 40.580 39.000 -1.215 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.512 120.590 120.200 -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 -0.753 55.609 56.400 -0.064 0.000 0.778 209 E CB 1.965 31.615 29.700 -0.083 0.000 1.220 209 E HN 0.725 nan 8.360 nan 0.000 0.431 210 H N 3.602 122.687 119.070 0.025 0.000 2.840 210 H HA 0.507 5.063 4.556 0.000 0.000 0.340 210 H C -1.530 173.723 175.328 -0.124 0.000 1.004 210 H CA -0.324 55.683 56.048 -0.068 0.000 1.288 210 H CB 0.828 30.603 29.762 0.021 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.479 125.718 120.570 -0.552 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.737 175.034 176.117 -0.575 0.000 1.001 211 I CA -0.986 60.056 61.300 -0.431 0.000 1.119 211 I CB 1.967 39.810 38.000 -0.261 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.768 125.449 119.914 -0.387 0.000 2.483 212 V HA 0.337 4.457 4.120 0.000 0.000 0.297 212 V C -0.500 175.553 176.094 -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 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.749 124.530 119.800 -0.031 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.806 175.267 176.000 0.123 0.000 0.964 213 Q CA -0.449 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 2.299 123.625 121.223 0.171 0.000 2.439 214 L HA 0.230 4.570 4.340 0.000 0.000 0.269 214 L C 1.377 178.291 176.870 0.072 0.000 1.179 214 L CA -0.444 54.489 54.840 0.155 0.000 0.828 214 L CB 0.366 42.481 42.059 0.094 0.000 1.106 214 L HN 0.569 nan 8.230 nan 0.000 0.467 215 R N 1.146 121.684 120.500 0.064 0.000 2.240 215 R HA 0.153 4.493 4.340 0.000 0.000 0.203 215 R C 0.161 176.486 176.300 0.041 0.000 1.011 215 R CA 0.389 56.525 56.100 0.059 0.000 1.007 215 R CB -0.110 30.244 30.300 0.090 0.000 0.911 215 R HN 0.529 nan 8.270 nan 0.000 0.468 216 R N -0.174 120.332 120.500 0.009 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.844 175.389 176.300 -0.111 0.000 0.998 216 R CA -1.012 55.067 56.100 -0.035 0.000 0.900 216 R CB 1.940 32.239 30.300 -0.002 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.449 123.285 119.914 -0.130 0.000 2.715 217 V HA 0.246 4.366 4.120 0.000 0.000 0.299 217 V C 0.497 176.417 176.094 -0.289 0.000 1.054 217 V CA -0.049 62.123 62.300 -0.213 0.000 1.077 217 V CB 0.811 32.553 31.823 -0.135 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.854 125.759 121.223 -0.530 0.000 2.329 218 L HA 0.655 4.995 4.340 0.000 0.000 0.279 218 L C 0.222 176.884 176.870 -0.346 0.000 1.014 218 L CA -0.352 54.214 54.840 -0.456 0.000 0.814 218 L CB 2.249 43.976 42.059 -0.554 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.036 111.449 114.554 -0.115 0.000 2.930 219 T HA 0.409 4.759 4.350 0.000 0.000 0.290 219 T C 0.363 175.097 174.700 0.058 0.000 1.052 219 T CA 0.026 62.126 62.100 -0.001 0.000 1.017 219 T CB 1.659 70.533 68.868 0.009 0.000 1.137 219 T HN 0.776 nan 8.240 nan 0.000 0.511 220 T N -1.738 112.863 114.554 0.079 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.344 175.096 174.700 0.087 0.000 0.759 220 T CA 0.316 62.461 62.100 0.075 0.000 1.899 220 T CB -2.740 66.166 68.868 0.063 0.000 1.822 220 T HN 1.778 nan 8.240 nan 0.000 0.778 221 A N 0.814 123.704 122.820 0.117 0.000 2.362 221 A HA 0.589 4.909 4.320 0.000 0.000 0.276 221 A C 0.682 178.290 177.584 0.039 0.000 1.153 221 A CA -0.263 51.847 52.037 0.122 0.000 0.813 221 A CB 0.589 19.749 19.000 0.267 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.699 118.285 114.554 0.052 0.000 2.733 222 T HA 0.542 4.892 4.350 0.000 0.000 0.294 222 T C -0.209 174.510 174.700 0.032 0.000 0.956 222 T CA 0.289 62.403 62.100 0.024 0.000 0.987 222 T CB -0.050 68.845 68.868 0.046 0.000 0.920 222 T HN 0.450 nan 8.240 nan 0.000 0.470 223 I N 2.287 122.849 120.570 -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 2.423 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 -0.638 174.117 174.700 0.093 0.000 0.973 224 T CA -0.360 61.779 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 5.542 126.828 121.223 0.105 0.000 2.356 225 L HA 0.660 5.000 4.340 0.000 0.000 0.277 225 L C -1.536 175.477 176.870 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 43.387 42.059 0.162 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.236 127.552 121.223 0.154 0.000 2.388 226 L HA 0.640 4.980 4.340 0.000 0.000 0.264 226 L C -2.370 174.364 176.870 -0.227 0.000 0.998 226 L CA -1.723 53.111 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 0.246 nan 4.420 nan 0.000 0.276 227 P C -1.395 175.720 177.300 -0.308 0.000 1.244 227 P CA 0.023 62.732 63.100 -0.652 0.000 0.801 227 P CB 0.851 31.940 31.700 -1.019 0.000 1.006 228 D N -1.668 118.604 120.400 -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 0.632 54.559 54.000 -0.122 0.000 2.729 228 D CB -1.171 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 2.067 124.865 122.820 -0.036 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.141 178.698 177.584 -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 19.501 19.000 0.139 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.099 121.262 120.200 -0.061 0.000 2.130 230 E HA -0.250 4.100 4.350 0.000 0.000 0.196 230 E C 1.907 178.461 176.600 -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 0.295 120.636 120.500 -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 56.879 56.100 -0.528 0.000 0.982 231 R CB 0.016 29.812 30.300 -0.840 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 -0.259 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 40.352 39.000 -0.036 0.000 0.962 232 F HN -0.103 nan 8.300 nan 0.000 0.506 233 S N 0.060 115.603 115.700 -0.262 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.132 174.405 174.600 -0.104 0.000 0.994 233 S CA -0.246 57.885 58.200 -0.115 0.000 0.956 233 S CB -0.141 63.057 63.200 -0.004 0.000 0.870 233 S HN 0.324 nan 8.310 nan 0.000 0.494 234 F N 0.167 120.075 119.950 -0.071 0.000 2.598 234 F HA 0.789 5.316 4.527 0.000 0.000 0.327 234 F C -3.337 172.372 175.800 -0.150 0.000 1.057 234 F CA -3.693 54.244 58.000 -0.105 0.000 0.957 234 F CB -0.494 38.471 39.000 -0.060 0.000 1.278 234 F HN -0.311 nan 8.300 nan 0.000 0.484 235 P HA 0.272 nan 4.420 nan 0.000 0.264 235 P C -1.076 176.325 177.300 0.168 0.000 1.193 235 P CA 0.016 63.126 63.100 0.017 0.000 0.763 235 P CB 0.504 32.277 31.700 0.121 0.000 0.810 236 R N 1.470 122.025 120.500 0.092 0.000 2.740 236 R HA 0.639 4.979 4.340 0.000 0.000 0.273 236 R C -1.450 174.888 176.300 0.064 0.000 0.998 236 R CA -1.110 55.048 56.100 0.096 0.000 0.900 236 R CB 2.083 32.393 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.070 123.979 119.914 -0.009 0.000 2.378 237 V HA 0.478 4.598 4.120 0.000 0.000 0.288 237 V C -0.315 175.611 176.094 -0.280 0.000 1.016 237 V CA -0.450 61.797 62.300 -0.089 0.000 0.840 237 V CB 1.361 33.176 31.823 -0.013 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 2.991 123.189 120.570 -0.620 0.000 2.693 238 I HA 0.456 4.626 4.170 0.000 0.000 0.303 238 I C 0.476 176.280 176.117 -0.521 0.000 1.025 238 I CA -0.517 60.334 61.300 -0.748 0.000 1.086 238 I CB 2.424 39.526 38.000 -1.496 0.000 1.268 238 I HN 0.412 nan 8.210 nan 0.000 0.440 239 T N 2.837 117.301 114.554 -0.150 0.000 2.913 239 T HA 0.188 4.538 4.350 0.000 0.000 0.297 239 T C 0.335 175.241 174.700 0.343 0.000 1.029 239 T CA -0.599 61.544 62.100 0.071 0.000 1.104 239 T CB 0.715 69.651 68.868 0.113 0.000 0.964 239 T HN 0.752 nan 8.240 nan 0.000 0.532 240 S N 1.752 117.655 115.700 0.339 0.000 2.600 240 S HA 0.380 4.850 4.470 0.000 0.000 0.265 240 S C 1.814 176.676 174.600 0.437 0.000 1.325 240 S CA -0.455 57.992 58.200 0.412 0.000 1.002 240 S CB 0.508 63.809 63.200 0.168 0.000 0.921 240 S HN 0.798 nan 8.310 nan 0.000 0.554 241 A N 1.333 124.414 122.820 0.436 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.719 179.369 177.584 0.110 0.000 1.177 241 A CA 1.889 54.043 52.037 0.195 0.000 0.636 241 A CB -1.117 17.951 19.000 0.112 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.265 118.210 120.400 0.125 0.000 2.340 242 D HA 0.254 4.894 4.640 0.000 0.000 0.220 242 D C 1.213 177.563 176.300 0.083 0.000 1.039 242 D CA 0.942 54.993 54.000 0.085 0.000 0.866 242 D CB -0.723 40.124 40.800 0.078 0.000 0.913 242 D HN 0.829 nan 8.370 nan 0.000 0.523 243 G N 0.113 108.978 108.800 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 1.202 176.149 174.900 0.077 0.000 0.975 243 G CA 0.645 45.800 45.100 0.092 0.000 0.644 243 G HN 0.794 nan 8.290 nan 0.000 0.537 244 A N -1.554 121.316 122.820 0.082 0.000 2.067 244 A HA 0.548 4.868 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 2.536 54.614 52.037 0.069 0.000 0.683 244 A CB 0.103 19.146 19.000 0.071 0.000 0.808 244 A HN 1.453 nan 8.150 nan 0.000 0.455 245 T N -2.369 112.228 114.554 0.072 0.000 2.648 245 T HA 0.522 4.872 4.350 0.000 0.000 0.304 245 T C -1.273 173.455 174.700 0.047 0.000 1.312 245 T CA 0.274 62.407 62.100 0.055 0.000 1.023 245 T CB 1.214 70.118 68.868 0.061 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.601 115.172 114.554 0.028 0.000 2.893 246 T HA 0.752 5.102 4.350 0.000 0.000 0.293 246 T C -0.880 173.848 174.700 0.047 0.000 1.027 246 T CA -0.896 61.206 62.100 0.004 0.000 0.988 246 T CB 1.193 70.042 68.868 -0.032 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.820 123.015 121.300 -0.174 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.727 174.855 176.519 0.105 0.000 1.100 247 W CA -1.802 55.489 57.345 -0.091 0.000 1.195 247 W CB 0.548 29.864 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.572 123.047 120.300 0.291 0.000 2.341 248 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 248 Y C -1.765 174.389 175.900 0.424 0.000 1.014 248 Y CA -2.664 55.562 58.100 0.211 0.000 1.111 248 Y CB 0.969 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 7.099 126.843 119.950 -0.343 0.000 2.427 249 F HA 0.424 4.951 4.527 0.000 0.000 0.348 249 F C -1.069 174.352 175.800 -0.631 0.000 1.125 249 F CA -1.290 56.516 58.000 -0.323 0.000 0.989 249 F CB 0.934 39.726 39.000 -0.347 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.727 125.951 118.700 -0.795 0.000 2.841 250 N HA 0.419 5.159 4.740 0.000 0.000 0.257 250 N C -3.086 171.925 175.510 -0.831 0.000 1.396 250 N CA -2.252 50.233 53.050 -0.941 0.000 0.823 250 N CB 0.952 38.805 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 -0.857 176.284 177.300 -0.266 0.000 1.218 251 P CA -0.295 62.422 63.100 -0.639 0.000 0.780 251 P CB 1.444 32.715 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 0.399 4.519 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 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.269 127.872 120.570 0.054 0.000 2.385 253 I HA 0.503 4.673 4.170 0.000 0.000 0.294 253 I C -0.232 175.928 176.117 0.072 0.000 0.988 253 I CA -0.324 61.013 61.300 0.062 0.000 1.265 253 I CB 1.338 39.356 38.000 0.030 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.459 126.729 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.191 177.097 176.870 0.059 0.000 1.012 254 L CA -0.784 54.098 54.840 0.069 0.000 0.820 254 L CB 1.295 43.395 42.059 0.069 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.068 121.599 120.500 0.051 0.000 2.491 255 R HA 0.369 4.709 4.340 0.000 0.000 0.283 255 R C -2.444 173.912 176.300 0.093 0.000 1.072 255 R CA -1.255 54.871 56.100 0.043 0.000 1.048 255 R CB -0.474 29.852 30.300 0.043 0.000 0.983 255 R HN 0.298 nan 8.270 nan 0.000 0.450 256 P HA -0.001 nan 4.420 nan 0.000 0.271 256 P C -1.175 176.262 177.300 0.228 0.000 1.220 256 P CA -0.202 63.022 63.100 0.205 0.000 0.768 256 P CB 0.821 32.622 31.700 0.169 0.000 0.848 257 N N 3.381 122.216 118.700 0.226 0.000 2.473 257 N HA 0.124 4.864 4.740 0.000 0.000 0.291 257 N C 0.027 175.639 175.510 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 0.978 119.756 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.135 174.454 175.510 0.131 0.000 1.031 258 N CA 0.409 53.519 53.050 0.100 0.000 0.720 258 N CB -1.259 37.265 38.487 0.062 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.593 120.606 119.914 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 0.552 62.965 62.300 0.188 0.000 1.084 259 V CB 0.916 32.878 31.823 0.231 0.000 0.953 259 V HN 0.161 nan 8.190 nan 0.000 0.483 260 E N 5.031 125.294 120.200 0.105 0.000 2.274 260 E HA 0.446 4.796 4.350 0.000 0.000 0.269 260 E C -1.417 175.207 176.600 0.040 0.000 0.891 260 E CA -0.701 55.730 56.400 0.053 0.000 0.784 260 E CB 2.115 31.832 29.700 0.029 0.000 1.225 260 E HN 0.398 nan 8.360 nan 0.000 0.412 261 I N 2.322 122.908 120.570 0.026 0.000 2.354 261 I HA 0.334 4.504 4.170 0.000 0.000 0.292 261 I C 0.026 176.055 176.117 -0.146 0.000 0.989 261 I CA -0.539 60.715 61.300 -0.077 0.000 1.188 261 I CB 1.229 39.206 38.000 -0.039 0.000 1.342 261 I HN 0.506 nan 8.210 nan 0.000 0.457 262 E N 5.450 125.475 120.200 -0.292 0.000 2.210 262 E HA 0.503 4.853 4.350 0.000 0.000 0.266 262 E C -1.529 174.801 176.600 -0.449 0.000 0.883 262 E CA -0.500 55.758 56.400 -0.236 0.000 0.761 262 E CB 2.247 31.877 29.700 -0.118 0.000 1.156 262 E HN 0.274 nan 8.360 nan 0.000 0.412 263 F N 3.028 122.946 119.950 -0.054 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 -0.726 57.222 58.000 -0.085 0.000 1.071 263 F CB 0.529 39.363 39.000 -0.276 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.092 125.444 121.223 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 54.051 54.840 0.167 0.000 0.811 264 L CB 1.637 43.743 42.059 0.078 0.000 1.271 264 L HN 0.428 nan 8.230 nan 0.000 0.443 265 L N 2.805 124.114 121.223 0.142 0.000 2.404 265 L HA 0.535 4.875 4.340 0.000 0.000 0.272 265 L C -0.441 176.466 176.870 0.063 0.000 0.980 265 L CA -0.028 54.879 54.840 0.112 0.000 0.836 265 L CB 0.960 43.082 42.059 0.106 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.235 122.962 118.700 0.045 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.988 176.510 175.510 0.020 0.000 1.048 266 N CA 1.339 54.403 53.050 0.024 0.000 0.714 266 N CB -1.257 37.239 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 -0.139 174.770 174.900 0.015 0.000 0.988 267 G CA 0.498 45.605 45.100 0.012 0.000 0.625 267 G HN 0.438 nan 8.290 nan 0.000 0.527 268 Q N 0.192 120.007 119.800 0.026 0.000 2.241 268 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 268 Q C 0.641 176.664 176.000 0.039 0.000 0.917 268 Q CA -0.614 55.204 55.803 0.025 0.000 0.919 268 Q CB 1.534 30.288 28.738 0.026 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.530 124.115 120.570 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 0.042 0.000 1.106 269 I CA -0.030 61.287 61.300 0.029 0.000 1.402 269 I CB 0.446 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 4.949 125.569 120.570 0.084 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.434 176.582 176.117 0.053 0.000 1.131 270 I CA 0.672 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 -0.430 118.323 118.700 0.089 0.000 2.225 271 N HA 0.433 5.173 4.740 0.000 0.000 0.298 271 N C -0.717 174.772 175.510 -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 1.026 115.384 114.554 -0.328 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.991 172.384 174.700 -0.541 0.000 1.064 272 T CA -0.373 61.571 62.100 -0.261 0.000 1.008 272 T CB 0.369 69.154 68.868 -0.137 0.000 1.078 272 T HN 0.362 nan 8.240 nan 0.000 0.459 273 Y N 2.478 122.800 120.300 0.037 0.000 2.373 273 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 273 Y C -0.053 175.819 175.900 -0.047 0.000 0.979 273 Y CA -1.019 57.081 58.100 0.000 0.000 1.080 273 Y CB 2.290 40.765 38.460 0.025 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.303 122.141 119.800 0.064 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.119 176.074 176.000 -0.075 0.000 0.993 274 Q CA 0.106 55.907 55.803 -0.003 0.000 0.854 274 Q CB 1.532 30.266 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 0.115 177.299 177.584 -0.668 0.000 1.495 275 A CA 1.326 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 -0.340 119.824 120.500 -0.560 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.678 175.317 176.300 -0.508 0.000 1.010 276 R CA -0.448 55.406 56.100 -0.411 0.000 0.871 276 R CB 0.183 30.408 30.300 -0.125 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.096 123.052 119.950 0.009 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.422 177.211 175.800 -0.017 0.000 1.090 277 F CA 0.505 58.503 58.000 -0.004 0.000 1.065 277 F CB 2.039 41.043 39.000 0.006 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.923 109.822 108.800 0.166 0.000 2.395 278 G HA2 -0.077 3.883 3.960 0.000 0.000 0.201 278 G HA3 -0.077 3.883 3.960 0.000 0.000 0.201 278 G C -1.055 173.857 174.900 0.020 0.000 1.206 278 G CA -0.917 44.228 45.100 0.076 0.000 1.210 278 G HN 0.614 nan 8.290 nan 0.000 0.557 279 T N 1.879 116.424 114.554 -0.014 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 -0.127 0.000 0.957 279 T CA 0.478 62.551 62.100 -0.045 0.000 1.002 279 T CB 0.455 69.313 68.868 -0.017 0.000 0.919 279 T HN 1.076 nan 8.240 nan 0.000 0.468 280 I N 0.331 120.777 120.570 -0.206 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.239 174.706 176.117 -0.286 0.000 1.101 280 I CA -1.491 59.563 61.300 -0.410 0.000 1.031 280 I CB 1.884 39.333 38.000 -0.919 0.000 1.231 280 I HN 0.269 nan 8.210 nan 0.000 0.427 281 I N 3.600 124.049 120.570 -0.203 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.264 176.294 176.117 -0.145 0.000 0.987 281 I CA -0.618 60.617 61.300 -0.108 0.000 1.185 281 I CB 1.466 39.462 38.000 -0.006 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.964 129.595 122.820 -0.315 0.000 2.293 282 A HA 0.490 4.810 4.320 0.000 0.000 0.312 282 A C 1.003 178.570 177.584 -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 -1.488 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 0.127 4.467 4.340 0.000 0.000 0.203 283 R C 0.141 176.531 176.300 0.150 0.000 1.011 283 R CA 1.179 57.340 56.100 0.100 0.000 1.007 283 R CB 0.142 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 -0.075 118.775 118.700 0.251 0.000 3.063 284 N HA 0.187 4.927 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 -0.765 52.393 53.050 0.179 0.000 0.974 284 N CB 0.963 39.510 38.487 0.100 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.472 121.472 119.950 0.084 0.000 2.678 285 F HA 0.497 5.024 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 1.041 40.196 39.000 0.259 0.000 1.305 285 F HN 0.146 nan 8.300 nan 0.000 0.443 286 D N -1.091 119.394 120.400 0.141 0.000 2.500 286 D HA 0.287 4.927 4.640 0.000 0.000 0.217 286 D C -0.309 176.103 176.300 0.187 0.000 1.159 286 D CA -0.045 53.985 54.000 0.050 0.000 0.828 286 D CB 0.902 41.715 40.800 0.022 0.000 1.039 286 D HN 0.528 nan 8.370 nan 0.000 0.512 287 T N 0.316 115.079 114.554 0.348 0.000 2.982 287 T HA 0.523 4.873 4.350 0.000 0.000 0.321 287 T C -0.833 174.021 174.700 0.258 0.000 1.229 287 T CA -0.575 61.675 62.100 0.251 0.000 1.044 287 T CB 1.938 70.869 68.868 0.106 0.000 1.184 287 T HN -0.003 nan 8.240 nan 0.000 0.477 288 I N 2.181 122.812 120.570 0.102 0.000 2.465 288 I HA 0.582 4.752 4.170 0.000 0.000 0.291 288 I C -0.063 175.942 176.117 -0.186 0.000 1.014 288 I CA -0.884 60.331 61.300 -0.143 0.000 1.093 288 I CB 2.022 39.961 38.000 -0.103 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.548 126.901 120.500 -0.245 0.000 2.476 289 R HA 0.611 4.951 4.340 0.000 0.000 0.305 289 R C -2.071 174.157 176.300 -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 31.577 30.300 -0.121 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.900 124.120 121.223 -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 0.268 0.000 1.022 290 L CA -0.196 54.720 54.840 0.127 0.000 0.814 290 L CB 1.983 44.153 42.059 0.185 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.645 119.490 115.700 0.242 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.764 174.039 174.600 0.339 0.000 1.091 291 S CA -0.555 57.751 58.200 0.175 0.000 1.057 291 S CB 1.143 64.369 63.200 0.043 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.121 119.902 119.950 0.121 0.000 2.693 292 F HA 0.722 5.249 4.527 0.000 0.000 0.309 292 F C -1.053 174.872 175.800 0.208 0.000 1.129 292 F CA -1.211 56.881 58.000 0.153 0.000 0.948 292 F CB 1.154 40.254 39.000 0.167 0.000 1.315 292 F HN 0.364 nan 8.300 nan 0.000 0.447 293 Q N 1.466 121.428 119.800 0.269 0.000 2.451 293 Q HA 0.682 5.022 4.340 0.000 0.000 0.281 293 Q C -1.934 174.230 176.000 0.273 0.000 1.099 293 Q CA -1.347 54.547 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 -0.151 54.813 54.840 0.207 0.000 0.819 294 L CB 1.353 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 5.367 124.988 119.600 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 1.138 33.743 32.600 0.007 0.000 1.589 295 M HN 0.800 nan 8.290 nan 0.000 0.431 296 R N 5.848 126.299 120.500 -0.083 0.000 2.502 296 R HA 0.200 4.540 4.340 0.000 0.000 0.292 296 R C -2.393 173.862 176.300 -0.076 0.000 0.998 296 R CA -0.901 55.119 56.100 -0.133 0.000 1.056 296 R CB 0.144 30.368 30.300 -0.127 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.004 nan 4.420 nan 0.000 0.262 297 P C -2.033 175.271 177.300 0.008 0.000 1.199 297 P CA -0.898 62.198 63.100 -0.007 0.000 0.763 297 P CB 0.641 32.359 31.700 0.030 0.000 0.790 298 P HA -0.102 nan 4.420 nan 0.000 0.221 298 P C -0.171 177.145 177.300 0.026 0.000 1.150 298 P CA 1.382 64.491 63.100 0.015 0.000 0.800 298 P CB 0.508 32.216 31.700 0.012 0.000 0.787 299 N N 0.293 119.012 118.700 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 52.793 53.050 0.036 0.000 0.864 299 N CB 1.899 40.403 38.487 0.029 0.000 1.370 299 N HN -0.002 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 0.356 176.682 176.300 0.042 0.000 1.065 300 M CA -0.822 54.516 55.300 0.064 0.000 0.916 300 M CB 2.232 34.892 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.718 113.855 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.112 172.591 174.700 0.006 0.000 1.036 301 T CA -1.195 60.914 62.100 0.015 0.000 1.044 301 T CB 0.290 69.161 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.141 nan 4.420 nan 0.000 0.216 302 P C 1.763 179.041 177.300 -0.037 0.000 1.157 302 P CA 1.829 64.922 63.100 -0.012 0.000 0.880 302 P CB -0.382 31.311 31.700 -0.011 0.000 0.791 303 A N -0.940 121.851 122.820 -0.048 0.000 1.940 303 A HA -0.180 4.140 4.320 0.000 0.000 0.219 303 A C 2.320 179.824 177.584 -0.133 0.000 1.176 303 A CA 2.006 53.992 52.037 -0.086 0.000 0.631 303 A CB -1.660 17.296 19.000 -0.073 0.000 0.814 303 A HN 0.067 nan 8.150 nan 0.000 0.446 304 V N -0.474 119.389 119.914 -0.085 0.000 2.346 304 V HA -0.142 3.978 4.120 0.000 0.000 0.244 304 V C 3.038 179.072 176.094 -0.101 0.000 1.037 304 V CA 1.620 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 0.372 123.187 122.820 -0.009 0.000 1.948 305 A HA -0.210 4.110 4.320 0.000 0.000 0.220 305 A C 2.366 179.931 177.584 -0.031 0.000 1.177 305 A CA 2.241 54.299 52.037 0.035 0.000 0.636 305 A CB -0.790 18.233 19.000 0.039 0.000 0.815 305 A HN 0.607 nan 8.150 nan 0.000 0.449 306 A N -0.626 122.135 122.820 -0.100 0.000 2.070 306 A HA 0.060 4.380 4.320 0.000 0.000 0.220 306 A C 2.021 179.481 177.584 -0.206 0.000 1.159 306 A CA 1.366 53.335 52.037 -0.114 0.000 0.656 306 A CB -0.490 18.442 19.000 -0.113 0.000 0.800 306 A HN 0.510 nan 8.150 nan 0.000 0.453 307 L N -2.396 118.544 121.223 -0.471 0.000 2.270 307 L HA 0.109 4.449 4.340 0.000 0.000 0.210 307 L C 0.057 176.553 176.870 -0.624 0.000 1.104 307 L CA 0.360 54.740 54.840 -0.768 0.000 0.804 307 L CB -0.102 41.103 42.059 -1.423 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.486 121.474 119.950 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 0.120 0.000 1.150 308 F CA -2.260 55.791 58.000 0.084 0.000 1.220 308 F CB 0.207 39.225 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 -0.300 177.196 177.300 0.328 0.000 1.256 309 P CA -0.186 63.077 63.100 0.271 0.000 0.795 309 P CB 1.307 33.159 31.700 0.252 0.000 1.038 310 N N -0.798 118.041 118.700 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 0.369 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 0.014 122.961 122.820 0.210 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 -0.754 51.316 52.037 0.055 0.000 0.737 311 A CB 1.197 20.206 19.000 0.014 0.000 1.312 311 A HN 0.034 nan 8.150 nan 0.000 0.414 312 Q N 1.254 120.714 119.800 -0.568 0.000 2.524 312 Q HA 0.289 4.629 4.340 0.000 0.000 0.246 312 Q C -1.865 173.972 176.000 -0.272 0.000 1.063 312 Q CA -1.150 54.181 55.803 -0.788 0.000 0.945 312 Q CB -0.019 28.315 28.738 -0.674 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.039 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 0.351 63.380 63.100 -0.118 0.000 0.776 313 P CB 0.324 32.031 31.700 0.012 0.000 0.881 314 F N 1.513 121.586 119.950 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 0.221 0.000 1.122 314 F CA -0.405 57.744 58.000 0.249 0.000 1.139 314 F CB 1.086 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 1.468 121.795 120.200 0.212 0.000 2.415 315 E HA 0.047 4.397 4.350 0.000 0.000 0.197 315 E C -0.110 176.027 176.600 -0.770 0.000 1.007 315 E CA 0.277 56.576 56.400 -0.170 0.000 0.890 315 E CB 0.476 30.069 29.700 -0.178 0.000 0.891 315 E HN 0.520 nan 8.360 nan 0.000 0.496 316 H N 0.485 119.385 119.070 -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 -0.386 0.000 1.213 316 H CB 0.764 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 1.224 120.225 119.070 -0.115 0.000 2.641 317 H HA 0.371 4.927 4.556 0.000 0.000 0.295 317 H C 0.249 175.645 175.328 0.113 0.000 1.070 317 H CA -0.831 55.152 56.048 -0.109 0.000 1.257 317 H CB 0.876 30.317 29.762 -0.535 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.915 126.933 122.820 0.329 0.000 2.566 318 A HA 0.180 4.500 4.320 0.000 0.000 0.245 318 A C 0.149 177.906 177.584 0.288 0.000 1.056 318 A CA 0.287 52.463 52.037 0.232 0.000 0.757 318 A CB -0.085 18.923 19.000 0.014 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.014 116.709 114.554 0.235 0.000 2.916 319 T HA 0.572 4.922 4.350 0.000 0.000 0.298 319 T C -0.387 174.416 174.700 0.172 0.000 1.031 319 T CA -0.177 62.078 62.100 0.258 0.000 0.993 319 T CB 1.444 70.492 68.868 0.300 0.000 1.045 319 T HN 1.355 nan 8.240 nan 0.000 0.454 320 V N 0.018 120.027 119.914 0.157 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.029 176.095 176.094 0.051 0.000 1.072 320 V CA -0.600 61.786 62.300 0.143 0.000 0.937 320 V CB 1.604 33.595 31.823 0.280 0.000 1.013 320 V HN 1.130 nan 8.190 nan 0.000 0.430 321 G N 1.930 110.668 108.800 -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 -1.901 172.768 174.900 -0.385 0.000 1.420 321 G CA -0.919 44.002 45.100 -0.298 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.516 120.476 121.223 -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 2.690 117.221 114.554 -0.039 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.138 173.599 174.700 0.061 0.000 0.993 323 T CA -0.343 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 -1.033 175.943 176.870 0.176 0.000 0.980 324 L CA -0.671 54.252 54.840 0.139 0.000 0.826 324 L CB 1.167 43.317 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 2.265 32.640 30.300 0.125 0.000 1.177 325 R HN 0.598 nan 8.270 nan 0.000 0.444 326 I N 3.808 124.494 120.570 0.193 0.000 2.294 326 I HA 0.018 4.188 4.170 0.000 0.000 0.295 326 I C 1.235 177.419 176.117 0.111 0.000 1.098 326 I CA -0.134 61.263 61.300 0.162 0.000 1.277 326 I CB 0.857 38.963 38.000 0.176 0.000 1.434 326 I HN 0.526 nan 8.210 nan 0.000 0.498 327 E N 3.742 124.011 120.200 0.114 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.599 177.307 176.600 0.179 0.000 0.987 327 E CA 0.856 57.339 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 -1.199 114.597 115.700 0.160 0.000 2.570 328 S HA 0.810 5.280 4.470 0.000 0.000 0.270 328 S C -0.799 173.890 174.600 0.149 0.000 1.149 328 S CA -0.393 57.917 58.200 0.183 0.000 0.837 328 S CB 2.632 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 -1.707 175.982 177.584 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 19.829 19.000 0.060 0.000 1.285 329 A HN 1.350 nan 8.150 nan 0.000 0.427 330 V N -0.269 119.717 119.914 0.120 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.349 175.776 176.094 0.051 0.000 1.045 330 V CA -0.465 61.943 62.300 0.179 0.000 0.905 330 V CB 1.366 33.278 31.823 0.149 0.000 0.997 330 V HN 1.258 nan 8.190 nan 0.000 0.436 331 C N 2.896 122.246 119.300 0.083 0.000 2.626 331 C HA 0.456 4.916 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 -0.355 58.646 59.018 -0.029 0.000 1.517 331 C CB 1.734 29.303 27.740 -0.284 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.162 121.421 120.200 0.099 0.000 2.358 332 E HA 0.044 4.394 4.350 0.000 0.000 0.195 332 E C 0.302 177.011 176.600 0.182 0.000 1.010 332 E CA 0.583 57.079 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 0.168 115.900 115.700 0.053 0.000 2.549 333 S HA 0.282 4.752 4.470 0.000 0.000 0.297 333 S C -0.370 174.153 174.600 -0.129 0.000 1.115 333 S CA -0.927 57.265 58.200 -0.013 0.000 1.059 333 S CB 1.937 65.128 63.200 -0.014 0.000 1.046 333 S HN 0.168 nan 8.310 nan 0.000 0.506 334 V N 1.914 121.711 119.914 -0.195 0.000 2.843 334 V HA 0.543 4.663 4.120 0.000 0.000 0.305 334 V C -0.399 175.782 176.094 0.146 0.000 1.065 334 V CA -0.019 62.178 62.300 -0.171 0.000 1.116 334 V CB -0.436 31.349 31.823 -0.064 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.467 123.867 121.223 0.295 0.000 2.479 335 L HA 0.825 5.165 4.340 0.000 0.000 0.255 335 L C 0.167 177.178 176.870 0.235 0.000 1.026 335 L CA -0.741 54.242 54.840 0.240 0.000 0.842 335 L CB 2.083 44.091 42.059 -0.085 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.612 123.196 122.820 -0.393 0.000 2.322 336 A HA 0.638 4.958 4.320 0.000 0.000 0.269 336 A C -0.983 176.476 177.584 -0.208 0.000 1.094 336 A CA -0.079 51.649 52.037 -0.515 0.000 0.807 336 A CB 0.477 18.686 19.000 -1.319 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.017 119.329 120.400 -0.090 0.000 2.812 337 D HA 0.492 5.132 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 0.969 41.932 40.800 0.272 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.674 122.110 122.820 -0.059 0.000 2.251 338 A HA 0.285 4.605 4.320 0.000 0.000 0.209 338 A C 1.274 178.862 177.584 0.007 0.000 1.187 338 A CA 0.748 52.745 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 -0.848 114.868 115.700 0.027 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.445 175.019 174.600 -0.044 0.000 1.083 339 S CA -0.330 57.889 58.200 0.032 0.000 0.873 339 S CB 0.217 63.473 63.200 0.093 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.954 122.104 120.200 -0.084 0.000 2.354 340 E HA 0.162 4.512 4.350 0.000 0.000 0.269 340 E C 0.438 176.917 176.600 -0.202 0.000 1.036 340 E CA 0.175 56.482 56.400 -0.155 0.000 0.876 340 E CB 0.775 30.361 29.700 -0.189 0.000 1.009 340 E HN 0.359 nan 8.360 nan 0.000 0.416 341 T N -0.142 114.277 114.554 -0.226 0.000 3.086 341 T HA 0.047 4.397 4.350 0.000 0.000 0.250 341 T C 1.396 175.902 174.700 -0.322 0.000 1.074 341 T CA -0.128 61.836 62.100 -0.227 0.000 0.988 341 T CB 0.054 68.823 68.868 -0.165 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.205 120.507 119.600 -0.496 0.000 2.082 342 M HA 0.048 4.528 4.480 0.000 0.000 0.258 342 M C 1.968 177.818 176.300 -0.750 0.000 1.071 342 M CA 1.466 56.311 55.300 -0.759 0.000 1.103 342 M CB -1.017 30.793 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 -0.779 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 2.327 56.998 54.840 -0.282 0.000 0.748 343 L CB -1.141 40.808 42.059 -0.184 0.000 0.891 343 L HN 0.293 nan 8.230 nan 0.000 0.431 344 A N -0.594 122.114 122.820 -0.186 0.000 1.933 344 A HA -0.214 4.106 4.320 0.000 0.000 0.218 344 A C 2.123 179.650 177.584 -0.095 0.000 1.175 344 A CA 1.830 53.798 52.037 -0.116 0.000 0.628 344 A CB -0.781 18.150 19.000 -0.116 0.000 0.814 344 A HN 0.649 nan 8.150 nan 0.000 0.444 345 N N 0.171 118.795 118.700 -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 1.726 54.725 53.050 -0.085 0.000 0.846 345 N CB -0.518 37.902 38.487 -0.113 0.000 1.015 345 N HN 0.267 nan 8.380 nan 0.000 0.423 346 V N 1.399 121.299 119.914 -0.025 0.000 2.295 346 V HA -0.202 3.918 4.120 0.000 0.000 0.246 346 V C 2.279 178.395 176.094 0.036 0.000 1.049 346 V CA 1.836 64.162 62.300 0.042 0.000 1.024 346 V CB -1.022 30.866 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 2.131 176.839 174.700 0.013 0.000 1.039 347 T CA 1.830 63.938 62.100 0.013 0.000 1.142 347 T CB -0.261 68.611 68.868 0.006 0.000 0.866 347 T HN 0.481 nan 8.240 nan 0.000 0.444 348 S N 0.774 116.473 115.700 -0.003 0.000 2.368 348 S HA -0.055 4.415 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 0.688 58.880 58.200 -0.013 0.000 0.988 348 S CB -0.436 62.747 63.200 -0.029 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.017 121.959 119.914 0.047 0.000 2.343 349 V HA -0.166 3.954 4.120 0.000 0.000 0.247 349 V C 2.431 178.630 176.094 0.175 0.000 1.051 349 V CA 1.642 64.021 62.300 0.132 0.000 1.036 349 V CB -0.598 31.323 31.823 0.164 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.420 120.156 120.500 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 1.683 57.860 56.100 0.129 0.000 0.960 350 R CB -0.322 30.042 30.300 0.106 0.000 0.856 350 R HN 0.606 nan 8.270 nan 0.000 0.436 351 Q N 0.177 120.001 119.800 0.039 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.083 178.055 176.000 -0.047 0.000 0.975 351 Q CA 1.372 57.178 55.803 0.005 0.000 0.836 351 Q CB -0.032 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 0.140 120.265 120.200 -0.126 0.000 2.085 352 E HA -0.195 4.155 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 1.009 57.221 56.400 -0.314 0.000 0.801 352 E CB 0.054 29.460 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 0.006 58.122 58.100 0.027 0.000 1.266 353 Y CB 0.474 38.952 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 0.116 177.760 177.584 0.100 0.000 1.507 354 A CA 0.209 52.295 52.037 0.081 0.000 0.776 354 A CB -2.326 16.714 19.000 0.066 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.537 121.178 120.570 0.119 0.000 2.598 355 I HA 0.150 4.320 4.170 0.000 0.000 0.284 355 I C -1.335 174.835 176.117 0.089 0.000 1.140 355 I CA -1.576 59.791 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 -0.341 177.005 177.300 0.075 0.000 1.215 356 P CA -0.415 62.725 63.100 0.066 0.000 0.780 356 P CB 0.465 32.198 31.700 0.055 0.000 0.898 357 V N 1.887 121.843 119.914 0.070 0.000 2.673 357 V HA 0.284 4.404 4.120 0.000 0.000 0.303 357 V C 1.259 177.396 176.094 0.071 0.000 1.046 357 V CA 0.901 63.249 62.300 0.080 0.000 1.126 357 V CB 0.116 31.979 31.823 0.067 0.000 0.934 357 V HN 0.835 nan 8.190 nan 0.000 0.487 358 G N 4.510 113.360 108.800 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 -1.549 173.366 174.900 0.025 0.000 1.362 358 G CA -0.559 44.572 45.100 0.051 0.000 1.048 358 G HN 0.569 nan 8.290 nan 0.000 0.547 359 P HA 0.074 nan 4.420 nan 0.000 0.240 359 P C 1.240 178.501 177.300 -0.065 0.000 1.190 359 P CA 0.355 63.439 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 -0.959 118.875 119.914 -0.133 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.295 177.275 176.094 -0.189 0.000 1.081 360 V CA 0.625 62.769 62.300 -0.261 0.000 1.107 360 V CB -0.801 30.695 31.823 -0.545 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.395 122.369 119.950 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 -2.347 55.679 58.000 0.043 0.000 1.192 361 F CB 0.298 39.336 39.000 0.064 0.000 1.185 361 F HN 0.078 nan 8.300 nan 0.000 0.552 362 P HA 0.115 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 -1.407 61.774 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 1.044 178.388 177.300 0.074 0.000 1.182 363 P CA 1.493 64.641 63.100 0.080 0.000 0.761 363 P CB -0.303 31.432 31.700 0.059 0.000 0.795 364 G N 3.829 112.673 108.800 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 0.616 175.551 174.900 0.059 0.000 0.986 364 G CA 0.131 45.267 45.100 0.060 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.792 118.847 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.515 176.866 176.300 0.084 0.000 0.487 365 M CA 0.886 56.202 55.300 0.027 0.000 0.553 365 M CB -2.555 30.032 32.600 -0.022 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.054 119.805 118.700 0.085 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.099 176.681 175.510 0.119 0.000 1.310 366 N CA 0.492 53.601 53.050 0.099 0.000 0.877 366 N CB 0.230 38.756 38.487 0.064 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.205 125.500 121.300 -0.007 0.000 2.355 367 W HA -0.200 4.460 4.660 0.000 0.000 0.309 367 W C 1.400 177.916 176.519 -0.004 0.000 1.206 367 W CA 1.269 58.603 57.345 -0.019 0.000 1.284 367 W CB -0.278 29.178 29.460 -0.006 0.000 1.145 367 W HN 0.519 nan 8.180 nan 0.000 0.502 368 T N 1.201 115.752 114.554 -0.005 0.000 2.665 368 T HA -0.239 4.111 4.350 0.000 0.000 0.268 368 T C 1.076 175.683 174.700 -0.154 0.000 1.035 368 T CA 2.167 64.225 62.100 -0.071 0.000 1.151 368 T CB -0.584 68.344 68.868 0.100 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.734 121.081 120.400 -0.088 0.000 2.117 369 D HA -0.015 4.625 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 0.549 54.505 54.000 -0.073 0.000 0.829 369 D CB -0.498 40.295 40.800 -0.011 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.099 121.168 121.223 -0.258 0.000 1.994 370 L HA -0.166 4.174 4.340 0.000 0.000 0.208 370 L C 2.267 178.794 176.870 -0.573 0.000 1.071 370 L CA 0.867 55.494 54.840 -0.355 0.000 0.745 370 L CB -0.109 41.696 42.059 -0.424 0.000 0.892 370 L HN -0.023 nan 8.230 nan 0.000 0.431 371 I N -0.828 119.171 120.570 -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 -0.234 37.166 38.000 -0.999 0.000 1.086 371 I HN 0.190 nan 8.210 nan 0.000 0.433 372 T N 1.263 115.684 114.554 -0.221 0.000 2.777 372 T HA -0.039 4.311 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 1.194 63.247 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 0.837 119.518 118.700 -0.032 0.000 2.886 373 N HA 0.143 4.883 4.740 0.000 0.000 0.285 373 N C -1.344 174.212 175.510 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 38.815 38.487 0.010 0.000 1.224 373 N HN 0.487 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 0.912 176.774 175.900 -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 2.680 118.412 115.700 0.053 0.000 2.589 375 S HA 0.141 4.611 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 1.239 64.423 63.200 -0.026 0.000 0.909 375 S HN 0.391 nan 8.310 nan 0.000 0.555 376 P HA -0.080 nan 4.420 nan 0.000 0.215 376 P C 1.844 179.069 177.300 -0.126 0.000 1.153 376 P CA 1.395 64.399 63.100 -0.160 0.000 0.853 376 P CB -0.121 31.508 31.700 -0.117 0.000 0.788 377 S N -0.803 114.840 115.700 -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 59.254 58.200 -0.091 0.000 1.005 377 S CB -0.543 62.601 63.200 -0.095 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.760 121.233 120.500 -0.045 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 0.225 0.000 1.127 378 R CA 1.537 57.687 56.100 0.083 0.000 0.968 378 R CB -0.651 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 1.011 121.231 120.200 0.035 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.119 177.723 176.600 0.006 0.000 0.985 379 E CA 1.333 57.703 56.400 -0.050 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 54.716 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 0.616 119.361 118.700 0.075 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.027 177.759 175.510 0.371 0.000 1.024 381 N CA 0.304 53.442 53.050 0.146 0.000 0.852 381 N CB -0.181 38.219 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 2.595 179.430 176.870 -0.059 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 0.294 nan 8.230 nan 0.000 0.432 383 Q N -0.184 119.665 119.800 0.081 0.000 2.079 383 Q HA -0.270 4.070 4.340 0.000 0.000 0.200 383 Q C 2.312 178.557 176.000 0.409 0.000 0.974 383 Q CA 1.556 57.488 55.803 0.214 0.000 0.840 383 Q CB -0.024 28.822 28.738 0.181 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.412 120.328 120.500 0.399 0.000 2.073 384 R HA -0.124 4.216 4.340 0.000 0.000 0.234 384 R C 2.139 178.648 176.300 0.348 0.000 1.134 384 R CA 1.508 57.893 56.100 0.476 0.000 0.952 384 R CB -0.307 30.222 30.300 0.382 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.423 120.537 119.914 0.333 0.000 2.427 385 V HA -0.184 3.936 4.120 0.000 0.000 0.248 385 V C 1.960 178.304 176.094 0.415 0.000 1.051 385 V CA 1.673 64.167 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 2.537 178.429 175.800 0.153 0.000 1.094 386 F CA 1.386 59.481 58.000 0.158 0.000 1.290 386 F CB -0.309 38.850 39.000 0.265 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 0.504 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.026 176.823 174.700 0.163 0.000 1.039 387 T CA 1.148 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 0.018 nan 8.240 nan 0.000 0.444 388 V N 1.645 121.638 119.914 0.133 0.000 2.358 388 V HA -0.139 3.981 4.120 0.000 0.000 0.246 388 V C 2.885 178.995 176.094 0.025 0.000 1.047 388 V CA 1.574 63.906 62.300 0.053 0.000 1.035 388 V CB -1.178 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 0.814 123.652 122.820 0.030 0.000 1.933 389 A HA -0.219 4.101 4.320 0.000 0.000 0.218 389 A C 2.542 180.065 177.584 -0.102 0.000 1.175 389 A CA 2.321 54.332 52.037 -0.044 0.000 0.628 389 A CB -0.732 18.216 19.000 -0.087 0.000 0.814 389 A HN 0.692 nan 8.150 nan 0.000 0.444 390 S N -0.234 115.382 115.700 -0.140 0.000 2.402 390 S HA -0.048 4.422 4.470 0.000 0.000 0.229 390 S C 1.834 176.408 174.600 -0.043 0.000 1.021 390 S CA 1.245 59.333 58.200 -0.186 0.000 0.974 390 S CB -0.644 62.338 63.200 -0.363 0.000 0.800 390 S HN 0.478 nan 8.310 nan 0.000 0.484 391 I N 1.570 122.150 120.570 0.017 0.000 2.286 391 I HA -0.081 4.089 4.170 0.000 0.000 0.245 391 I C 3.025 179.145 176.117 0.005 0.000 1.104 391 I CA 1.278 62.617 61.300 0.066 0.000 1.397 391 I CB -0.285 37.761 38.000 0.078 0.000 1.072 391 I HN 0.299 nan 8.210 nan 0.000 0.417 392 R N 0.521 121.007 120.500 -0.022 0.000 2.081 392 R HA -0.184 4.156 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 -0.041 0.000 0.856 392 R HN 0.149 nan 8.270 nan 0.000 0.436 393 S N 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61.639 62.300 -0.014 0.000 0.842 396 V CB 1.752 33.568 31.823 -0.012 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.388 120.400 -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