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 3kz4_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLRKLS GLKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANTQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVINS ADGATTWYFN DATA SEQUENCE PVILRPNNVE VEFLLNGQII 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 0.000 176.156 176.300 -0.239 0.000 1.140 1 M CA 0.000 55.135 55.300 -0.276 0.000 0.988 1 M CB 0.000 32.258 32.600 -0.571 0.000 1.302 2 D N 1.487 121.768 120.400 -0.199 0.000 2.190 2 D HA -0.107 4.533 4.640 0.000 0.000 0.200 2 D C 1.670 178.003 176.300 0.056 0.000 0.992 2 D CA 2.020 55.980 54.000 -0.066 0.000 0.854 2 D CB -1.085 39.724 40.800 0.015 0.000 0.936 2 D HN 0.336 nan 8.370 nan 0.000 0.462 3 V N 0.728 120.664 119.914 0.036 0.000 2.217 3 V HA -0.325 3.795 4.120 0.000 0.000 0.248 3 V C 2.506 178.641 176.094 0.068 0.000 1.050 3 V CA 1.884 64.227 62.300 0.070 0.000 1.007 3 V CB -1.058 30.802 31.823 0.062 0.000 0.639 3 V HN 0.232 nan 8.190 nan 0.000 0.452 4 L N -0.518 120.721 121.223 0.026 0.000 2.077 4 L HA -0.321 4.019 4.340 0.000 0.000 0.231 4 L C 2.242 179.146 176.870 0.057 0.000 1.100 4 L CA 2.831 57.681 54.840 0.017 0.000 0.819 4 L CB -1.242 40.801 42.059 -0.027 0.000 0.913 4 L HN 0.529 nan 8.230 nan 0.000 0.446 5 Y N 0.402 120.682 120.300 -0.033 0.000 1.956 5 Y HA -0.397 4.153 4.550 0.000 0.000 0.258 5 Y C 2.769 178.700 175.900 0.050 0.000 1.152 5 Y CA 2.312 60.416 58.100 0.006 0.000 1.093 5 Y CB -1.158 37.309 38.460 0.011 0.000 0.945 5 Y HN 0.374 nan 8.280 nan 0.000 0.488 6 S N 0.827 116.504 115.700 -0.039 0.000 2.393 6 S HA -0.328 4.142 4.470 0.000 0.000 0.235 6 S C 2.049 176.571 174.600 -0.129 0.000 1.061 6 S CA 2.239 60.387 58.200 -0.086 0.000 1.129 6 S CB -1.137 62.106 63.200 0.072 0.000 1.011 6 S HN 0.568 nan 8.310 nan 0.000 0.436 7 L N 0.889 122.082 121.223 -0.051 0.000 2.230 7 L HA -0.248 4.092 4.340 0.000 0.000 0.217 7 L C 2.278 179.123 176.870 -0.041 0.000 1.090 7 L CA 1.213 56.045 54.840 -0.013 0.000 0.771 7 L CB -0.897 41.179 42.059 0.029 0.000 0.892 7 L HN 0.271 nan 8.230 nan 0.000 0.438 8 S N -0.496 115.131 115.700 -0.121 0.000 2.357 8 S HA -0.060 4.410 4.470 0.000 0.000 0.209 8 S C 1.794 176.302 174.600 -0.153 0.000 1.023 8 S CA 0.384 58.508 58.200 -0.125 0.000 0.933 8 S CB -0.103 63.019 63.200 -0.130 0.000 0.897 8 S HN 0.163 nan 8.310 nan 0.000 0.529 9 K N 1.679 121.920 120.400 -0.264 0.000 2.366 9 K HA -0.091 4.229 4.320 0.000 0.000 0.202 9 K C 1.777 178.338 176.600 -0.066 0.000 1.045 9 K CA 1.474 57.684 56.287 -0.128 0.000 0.934 9 K CB -0.779 31.655 32.500 -0.110 0.000 0.746 9 K HN 0.270 nan 8.250 nan 0.000 0.470 10 T N 0.642 115.107 114.554 -0.147 0.000 2.639 10 T HA -0.074 4.276 4.350 0.000 0.000 0.261 10 T C 1.593 176.218 174.700 -0.125 0.000 1.053 10 T CA 1.656 63.644 62.100 -0.188 0.000 1.158 10 T CB -0.179 68.615 68.868 -0.125 0.000 0.863 10 T HN 0.151 nan 8.240 nan 0.000 0.413 11 L N 0.800 121.973 121.223 -0.083 0.000 2.017 11 L HA -0.091 4.249 4.340 0.000 0.000 0.208 11 L C 2.716 179.535 176.870 -0.085 0.000 1.073 11 L CA 1.471 56.260 54.840 -0.085 0.000 0.745 11 L CB -0.639 41.399 42.059 -0.034 0.000 0.894 11 L HN 0.227 nan 8.230 nan 0.000 0.432 12 K N 0.812 121.175 120.400 -0.062 0.000 1.978 12 K HA -0.238 4.082 4.320 0.000 0.000 0.214 12 K C 1.452 178.028 176.600 -0.040 0.000 1.049 12 K CA 2.220 58.481 56.287 -0.043 0.000 0.939 12 K CB -0.207 32.278 32.500 -0.025 0.000 0.721 12 K HN 0.112 nan 8.250 nan 0.000 0.441 13 D N -0.240 120.148 120.400 -0.020 0.000 2.411 13 D HA -0.074 4.566 4.640 0.000 0.000 0.226 13 D C 0.817 177.083 176.300 -0.056 0.000 0.988 13 D CA 0.739 54.739 54.000 0.000 0.000 0.938 13 D CB 0.251 41.102 40.800 0.086 0.000 0.883 13 D HN 0.401 nan 8.370 nan 0.000 0.525 14 A N -0.287 122.471 122.820 -0.103 0.000 2.106 14 A HA 0.134 4.454 4.320 0.000 0.000 0.218 14 A C 1.918 179.415 177.584 -0.144 0.000 1.718 14 A CA 0.064 51.998 52.037 -0.173 0.000 0.768 14 A CB -0.238 18.601 19.000 -0.270 0.000 1.321 14 A HN 0.073 nan 8.150 nan 0.000 0.567 15 R N -0.052 120.373 120.500 -0.125 0.000 2.371 15 R HA -0.146 4.194 4.340 0.000 0.000 0.226 15 R C 0.405 176.667 176.300 -0.063 0.000 1.132 15 R CA 1.661 57.705 56.100 -0.093 0.000 1.027 15 R CB -0.141 30.118 30.300 -0.068 0.000 0.848 15 R HN 0.535 nan 8.270 nan 0.000 0.479 16 D N -0.554 119.811 120.400 -0.058 0.000 2.725 16 D HA -0.009 4.631 4.640 0.000 0.000 0.269 16 D C 0.910 177.190 176.300 -0.032 0.000 1.018 16 D CA 0.664 54.642 54.000 -0.036 0.000 0.956 16 D CB 0.089 40.874 40.800 -0.024 0.000 1.141 16 D HN 0.126 nan 8.370 nan 0.000 0.478 17 K N 0.560 120.937 120.400 -0.039 0.000 2.505 17 K HA 0.212 4.532 4.320 0.000 0.000 0.192 17 K C 0.239 176.820 176.600 -0.031 0.000 1.025 17 K CA 0.197 56.465 56.287 -0.030 0.000 1.086 17 K CB 0.611 33.094 32.500 -0.027 0.000 0.840 17 K HN 0.148 nan 8.250 nan 0.000 0.514 18 I N 1.875 122.419 120.570 -0.043 0.000 2.697 18 I HA 0.107 4.277 4.170 0.000 0.000 0.279 18 I C -0.510 175.600 176.117 -0.012 0.000 1.171 18 I CA -0.822 60.461 61.300 -0.028 0.000 1.135 18 I CB 0.844 38.795 38.000 -0.082 0.000 1.445 18 I HN -0.257 nan 8.210 nan 0.000 0.541 19 V N -0.098 119.821 119.914 0.010 0.000 3.074 19 V HA 0.464 4.584 4.120 0.000 0.000 0.314 19 V C 0.235 176.348 176.094 0.032 0.000 1.117 19 V CA -1.094 61.214 62.300 0.013 0.000 1.014 19 V CB 1.872 33.697 31.823 0.002 0.000 1.057 19 V HN 0.534 nan 8.190 nan 0.000 0.438 20 E N 0.918 121.136 120.200 0.030 0.000 2.734 20 E HA 0.315 4.665 4.350 0.000 0.000 0.235 20 E C 0.928 177.545 176.600 0.027 0.000 1.107 20 E CA 1.344 57.765 56.400 0.035 0.000 0.951 20 E CB -0.592 29.123 29.700 0.025 0.000 0.955 20 E HN 1.244 nan 8.360 nan 0.000 0.515 21 G N 3.091 111.910 108.800 0.031 0.000 2.893 21 G HA2 -0.243 3.717 3.960 0.000 0.000 0.160 21 G HA3 -0.243 3.717 3.960 0.000 0.000 0.160 21 G C 0.405 175.318 174.900 0.022 0.000 2.432 21 G CA -0.228 44.885 45.100 0.021 0.000 1.388 21 G HN 0.659 nan 8.290 nan 0.000 0.415 22 T N 2.334 116.901 114.554 0.022 0.000 2.826 22 T HA 0.148 4.498 4.350 0.000 0.000 0.301 22 T C 0.917 175.635 174.700 0.030 0.000 1.038 22 T CA 0.787 62.900 62.100 0.021 0.000 1.134 22 T CB -0.297 68.581 68.868 0.018 0.000 1.083 22 T HN 0.536 nan 8.240 nan 0.000 0.494 23 L N 4.353 125.592 121.223 0.027 0.000 2.456 23 L HA 0.249 4.589 4.340 0.000 0.000 0.257 23 L C 1.323 178.238 176.870 0.076 0.000 1.162 23 L CA -0.837 54.031 54.840 0.047 0.000 0.808 23 L CB 0.188 42.268 42.059 0.035 0.000 1.136 23 L HN 0.802 nan 8.230 nan 0.000 0.466 24 Y N 1.348 121.626 120.300 -0.036 0.000 2.145 24 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 24 Y C 2.506 178.397 175.900 -0.015 0.000 1.145 24 Y CA 1.600 59.678 58.100 -0.036 0.000 1.148 24 Y CB -0.214 38.215 38.460 -0.053 0.000 0.981 24 Y HN 0.681 nan 8.280 nan 0.000 0.507 25 S N 0.193 115.861 115.700 -0.054 0.000 2.889 25 S HA -0.085 4.385 4.470 0.000 0.000 0.235 25 S C 0.989 175.518 174.600 -0.119 0.000 0.978 25 S CA 0.724 58.852 58.200 -0.120 0.000 1.010 25 S CB -0.622 62.567 63.200 -0.018 0.000 0.799 25 S HN 0.530 nan 8.310 nan 0.000 0.534 26 N N 0.760 119.380 118.700 -0.132 0.000 2.250 26 N HA 0.109 4.849 4.740 0.000 0.000 0.190 26 N C 1.053 176.498 175.510 -0.108 0.000 1.116 26 N CA 0.965 53.964 53.050 -0.085 0.000 0.881 26 N CB 1.292 39.751 38.487 -0.045 0.000 1.006 26 N HN 0.572 nan 8.380 nan 0.000 0.491 27 V N -2.392 117.401 119.914 -0.202 0.000 3.372 27 V HA 0.187 4.307 4.120 0.000 0.000 0.304 27 V C 1.907 177.825 176.094 -0.294 0.000 1.530 27 V CA 0.364 62.551 62.300 -0.189 0.000 1.080 27 V CB 0.076 31.823 31.823 -0.128 0.000 0.929 27 V HN 0.057 nan 8.190 nan 0.000 0.455 28 S N 1.439 116.845 115.700 -0.490 0.000 2.368 28 S HA -0.328 4.142 4.470 0.000 0.000 0.226 28 S C 1.478 175.982 174.600 -0.160 0.000 1.044 28 S CA 2.227 60.139 58.200 -0.480 0.000 1.062 28 S CB -0.913 62.058 63.200 -0.381 0.000 0.931 28 S HN 0.646 nan 8.310 nan 0.000 0.440 29 D N 1.007 121.350 120.400 -0.095 0.000 2.309 29 D HA 0.007 4.647 4.640 0.000 0.000 0.212 29 D C 1.741 178.055 176.300 0.023 0.000 0.968 29 D CA 0.797 54.794 54.000 -0.005 0.000 0.882 29 D CB -0.203 40.611 40.800 0.023 0.000 0.918 29 D HN 0.400 nan 8.370 nan 0.000 0.503 30 L N 0.582 121.793 121.223 -0.021 0.000 2.185 30 L HA -0.033 4.307 4.340 0.000 0.000 0.198 30 L C 2.006 178.867 176.870 -0.014 0.000 1.079 30 L CA 0.780 55.606 54.840 -0.024 0.000 0.780 30 L CB -0.498 41.535 42.059 -0.044 0.000 0.955 30 L HN -0.205 nan 8.230 nan 0.000 0.462 31 I N 0.221 120.790 120.570 -0.002 0.000 2.093 31 I HA -0.382 3.788 4.170 0.000 0.000 0.239 31 I C 2.546 178.743 176.117 0.134 0.000 1.026 31 I CA 1.464 62.822 61.300 0.096 0.000 1.295 31 I CB -1.835 36.267 38.000 0.170 0.000 1.007 31 I HN 0.436 nan 8.210 nan 0.000 0.401 32 Q N 0.337 120.190 119.800 0.088 0.000 1.914 32 Q HA -0.348 3.992 4.340 0.000 0.000 0.222 32 Q C 2.159 178.183 176.000 0.039 0.000 1.031 32 Q CA 2.737 58.580 55.803 0.068 0.000 0.886 32 Q CB -0.967 27.802 28.738 0.051 0.000 0.982 32 Q HN 0.642 nan 8.270 nan 0.000 0.417 33 Q N 0.143 119.948 119.800 0.009 0.000 2.124 33 Q HA -0.248 4.092 4.340 0.000 0.000 0.215 33 Q C 1.791 177.752 176.000 -0.066 0.000 1.015 33 Q CA 2.396 58.166 55.803 -0.056 0.000 0.890 33 Q CB -0.896 27.731 28.738 -0.184 0.000 0.966 33 Q HN 0.350 nan 8.270 nan 0.000 0.412 34 F N 1.119 120.962 119.950 -0.178 0.000 2.000 34 F HA -0.312 4.215 4.527 0.000 0.000 0.296 34 F C 1.917 177.639 175.800 -0.131 0.000 1.159 34 F CA 2.430 60.322 58.000 -0.179 0.000 1.183 34 F CB -1.044 37.859 39.000 -0.162 0.000 0.959 34 F HN 0.252 nan 8.300 nan 0.000 0.490 35 N N 0.410 119.004 118.700 -0.175 0.000 2.058 35 N HA -0.375 4.365 4.740 0.000 0.000 0.200 35 N C 1.855 177.211 175.510 -0.257 0.000 1.033 35 N CA 2.094 55.001 53.050 -0.238 0.000 0.880 35 N CB -1.072 37.401 38.487 -0.024 0.000 1.069 35 N HN 0.457 nan 8.380 nan 0.000 0.461 36 Q N 1.122 120.831 119.800 -0.152 0.000 2.188 36 Q HA -0.248 4.092 4.340 0.000 0.000 0.217 36 Q C 2.023 177.913 176.000 -0.183 0.000 1.018 36 Q CA 2.236 57.962 55.803 -0.129 0.000 0.910 36 Q CB -0.554 28.134 28.738 -0.085 0.000 0.979 36 Q HN 0.542 nan 8.270 nan 0.000 0.413 37 M N -0.548 118.895 119.600 -0.262 0.000 2.200 37 M HA -0.192 4.288 4.480 0.000 0.000 0.261 37 M C 1.982 178.113 176.300 -0.281 0.000 1.074 37 M CA 2.393 57.528 55.300 -0.276 0.000 1.098 37 M CB -0.364 32.024 32.600 -0.354 0.000 1.268 37 M HN 0.426 nan 8.290 nan 0.000 0.432 38 I N 0.725 121.065 120.570 -0.383 0.000 2.178 38 I HA -0.450 3.720 4.170 0.000 0.000 0.243 38 I C 2.346 178.373 176.117 -0.150 0.000 1.019 38 I CA 2.170 63.324 61.300 -0.243 0.000 1.294 38 I CB -1.111 36.733 38.000 -0.260 0.000 0.996 38 I HN 0.484 nan 8.210 nan 0.000 0.415 39 I N 0.472 120.951 120.570 -0.152 0.000 2.052 39 I HA -0.335 3.835 4.170 0.000 0.000 0.235 39 I C 2.670 178.691 176.117 -0.160 0.000 1.046 39 I CA 2.329 63.559 61.300 -0.117 0.000 1.308 39 I CB -1.025 36.913 38.000 -0.103 0.000 1.031 39 I HN 0.291 nan 8.210 nan 0.000 0.395 40 T N 1.141 115.572 114.554 -0.206 0.000 2.714 40 T HA -0.239 4.111 4.350 0.000 0.000 0.268 40 T C 1.736 176.198 174.700 -0.398 0.000 1.036 40 T CA 1.528 63.447 62.100 -0.303 0.000 1.148 40 T CB -0.171 68.503 68.868 -0.323 0.000 0.856 40 T HN 0.173 nan 8.240 nan 0.000 0.462 41 M N 1.191 120.580 119.600 -0.352 0.000 2.153 41 M HA 0.089 4.569 4.480 0.000 0.000 0.257 41 M C 0.857 176.950 176.300 -0.344 0.000 1.107 41 M CA 0.664 55.690 55.300 -0.457 0.000 1.109 41 M CB -1.565 30.697 32.600 -0.564 0.000 1.240 41 M HN 0.120 nan 8.290 nan 0.000 0.436 42 N N 1.489 120.082 118.700 -0.179 0.000 1.794 42 N HA -0.066 4.674 4.740 0.000 0.000 0.324 42 N C 1.085 176.615 175.510 0.032 0.000 1.301 42 N CA 1.403 54.484 53.050 0.052 0.000 0.798 42 N CB -0.109 38.448 38.487 0.116 0.000 1.038 42 N HN 0.743 nan 8.380 nan 0.000 0.506 43 G N 2.086 110.955 108.800 0.116 0.000 2.391 43 G HA2 -0.233 3.727 3.960 0.000 0.000 0.204 43 G HA3 -0.233 3.727 3.960 0.000 0.000 0.204 43 G C 0.002 174.979 174.900 0.129 0.000 1.012 43 G CA -0.489 44.672 45.100 0.102 0.000 0.651 43 G HN 0.576 nan 8.290 nan 0.000 0.494 44 N N 2.061 120.833 118.700 0.121 0.000 2.444 44 N HA 0.383 5.123 4.740 0.000 0.000 0.271 44 N C -0.472 175.278 175.510 0.401 0.000 1.069 44 N CA 0.100 53.292 53.050 0.236 0.000 0.965 44 N CB 1.160 39.845 38.487 0.329 0.000 1.092 44 N HN 0.546 nan 8.380 nan 0.000 0.476 45 E N 1.580 121.994 120.200 0.356 0.000 2.249 45 E HA 0.349 4.699 4.350 0.000 0.000 0.280 45 E C -0.708 176.157 176.600 0.441 0.000 1.016 45 E CA -0.257 56.395 56.400 0.420 0.000 0.830 45 E CB 1.073 30.916 29.700 0.239 0.000 1.081 45 E HN 0.318 nan 8.360 nan 0.000 0.395 46 F N 1.024 121.182 119.950 0.348 0.000 2.618 46 F HA 0.388 4.915 4.527 0.000 0.000 0.332 46 F C 0.001 176.038 175.800 0.395 0.000 1.061 46 F CA -0.661 57.567 58.000 0.381 0.000 0.974 46 F CB 1.999 41.308 39.000 0.515 0.000 1.310 46 F HN 0.292 nan 8.300 nan 0.000 0.491 47 Q N 0.721 120.811 119.800 0.483 0.000 2.320 47 Q HA 0.587 4.927 4.340 0.000 0.000 0.272 47 Q C -1.637 174.548 176.000 0.309 0.000 1.023 47 Q CA -0.643 55.350 55.803 0.317 0.000 0.855 47 Q CB 2.474 31.291 28.738 0.131 0.000 1.367 47 Q HN 0.840 nan 8.270 nan 0.000 0.406 48 T N -0.320 114.406 114.554 0.287 0.000 2.896 48 T HA 0.910 5.260 4.350 0.000 0.000 0.297 48 T C 0.328 175.087 174.700 0.098 0.000 1.108 48 T CA 0.085 62.307 62.100 0.204 0.000 1.004 48 T CB 1.572 70.603 68.868 0.272 0.000 1.159 48 T HN 1.291 nan 8.240 nan 0.000 0.499 49 G N -0.151 108.673 108.800 0.039 0.000 2.681 49 G HA2 0.342 4.302 3.960 0.000 0.000 0.220 49 G HA3 0.342 4.302 3.960 0.000 0.000 0.220 49 G C 0.565 175.465 174.900 0.001 0.000 1.353 49 G CA 0.751 45.848 45.100 -0.005 0.000 0.872 49 G HN 2.580 nan 8.290 nan 0.000 0.557 50 G N -1.664 107.132 108.800 -0.007 0.000 2.428 50 G HA2 0.040 4.000 3.960 0.000 0.000 0.199 50 G HA3 0.040 4.000 3.960 0.000 0.000 0.199 50 G C 0.466 175.371 174.900 0.009 0.000 1.005 50 G CA 0.508 45.610 45.100 0.003 0.000 0.671 50 G HN 1.818 nan 8.290 nan 0.000 0.485 51 I N 1.911 122.487 120.570 0.009 0.000 2.336 51 I HA 0.543 4.713 4.170 0.000 0.000 0.292 51 I C 1.196 177.334 176.117 0.036 0.000 0.991 51 I CA 1.038 62.352 61.300 0.023 0.000 1.227 51 I CB 0.886 38.903 38.000 0.027 0.000 1.366 51 I HN 1.397 nan 8.210 nan 0.000 0.466 52 G N 6.601 115.428 108.800 0.045 0.000 2.509 52 G HA2 -0.291 3.669 3.960 0.000 0.000 0.259 52 G HA3 -0.291 3.669 3.960 0.000 0.000 0.259 52 G C -0.017 174.926 174.900 0.072 0.000 1.169 52 G CA -0.068 45.070 45.100 0.064 0.000 0.953 52 G HN 0.637 nan 8.290 nan 0.000 0.563 53 N N 0.924 119.691 118.700 0.112 0.000 3.131 53 N HA 0.396 5.136 4.740 0.000 0.000 0.312 53 N C -0.600 175.026 175.510 0.193 0.000 1.433 53 N CA 0.048 53.178 53.050 0.132 0.000 1.141 53 N CB 0.675 39.242 38.487 0.133 0.000 1.431 53 N HN 0.544 nan 8.380 nan 0.000 0.523 54 L N 1.044 122.314 121.223 0.078 0.000 2.342 54 L HA 0.570 4.910 4.340 0.000 0.000 0.276 54 L C -2.472 174.375 176.870 -0.038 0.000 0.997 54 L CA -1.758 53.050 54.840 -0.053 0.000 0.838 54 L CB 1.362 43.329 42.059 -0.152 0.000 1.224 54 L HN -0.029 nan 8.230 nan 0.000 0.416 55 P HA 0.119 nan 4.420 nan 0.000 0.271 55 P C -0.947 176.338 177.300 -0.025 0.000 1.228 55 P CA 0.409 63.502 63.100 -0.012 0.000 0.797 55 P CB 0.351 32.052 31.700 0.003 0.000 0.914 56 I N 0.486 121.038 120.570 -0.031 0.000 2.563 56 I HA 0.335 4.505 4.170 0.000 0.000 0.276 56 I C 0.255 176.314 176.117 -0.097 0.000 1.074 56 I CA -0.471 60.807 61.300 -0.036 0.000 1.124 56 I CB 0.942 38.926 38.000 -0.027 0.000 1.225 56 I HN 0.120 nan 8.210 nan 0.000 0.482 57 R N 3.321 123.730 120.500 -0.152 0.000 2.540 57 R HA 0.520 4.860 4.340 0.000 0.000 0.287 57 R C -0.650 175.240 176.300 -0.683 0.000 0.980 57 R CA -0.901 54.935 56.100 -0.440 0.000 0.966 57 R CB 1.438 31.358 30.300 -0.634 0.000 1.106 57 R HN 0.365 nan 8.270 nan 0.000 0.480 58 N N 0.737 119.006 118.700 -0.719 0.000 2.456 58 N HA 0.390 5.130 4.740 0.000 0.000 0.296 58 N C -1.594 173.481 175.510 -0.725 0.000 1.102 58 N CA -0.359 52.368 53.050 -0.538 0.000 0.924 58 N CB 0.958 39.327 38.487 -0.198 0.000 1.186 58 N HN 0.316 nan 8.380 nan 0.000 0.492 59 W N 0.801 122.189 121.300 0.145 0.000 2.739 59 W HA 0.541 5.201 4.660 0.000 0.000 0.331 59 W C -0.225 176.360 176.519 0.110 0.000 1.049 59 W CA -0.683 56.687 57.345 0.042 0.000 1.234 59 W CB 1.088 30.493 29.460 -0.090 0.000 1.404 59 W HN 0.176 nan 8.180 nan 0.000 0.477 60 N N 1.450 120.252 118.700 0.169 0.000 2.265 60 N HA 0.615 5.355 4.740 0.000 0.000 0.300 60 N C -1.783 173.748 175.510 0.036 0.000 1.148 60 N CA -0.559 52.635 53.050 0.239 0.000 0.772 60 N CB 2.156 40.746 38.487 0.172 0.000 1.434 60 N HN 0.204 nan 8.380 nan 0.000 0.481 61 F N 0.092 120.171 119.950 0.214 0.000 2.599 61 F HA 0.345 4.872 4.527 0.000 0.000 0.311 61 F C 0.210 176.147 175.800 0.229 0.000 1.076 61 F CA -0.985 57.184 58.000 0.281 0.000 0.937 61 F CB 1.748 40.830 39.000 0.136 0.000 1.282 61 F HN 0.372 nan 8.300 nan 0.000 0.460 62 D N 0.014 120.710 120.400 0.494 0.000 3.941 62 D HA 0.031 4.671 4.640 0.000 0.000 0.254 62 D C -1.091 175.309 176.300 0.167 0.000 1.536 62 D CA -0.136 54.005 54.000 0.236 0.000 0.788 62 D CB -1.288 39.568 40.800 0.094 0.000 1.432 62 D HN 0.117 nan 8.370 nan 0.000 0.733 63 F N 1.848 121.859 119.950 0.101 0.000 2.471 63 F HA 0.572 5.099 4.527 0.000 0.000 0.353 63 F C 1.989 177.819 175.800 0.049 0.000 1.113 63 F CA 0.594 58.639 58.000 0.075 0.000 1.262 63 F CB 0.832 39.918 39.000 0.143 0.000 1.146 63 F HN 0.064 nan 8.300 nan 0.000 0.578 64 G N 2.661 111.543 108.800 0.137 0.000 2.684 64 G HA2 0.339 4.299 3.960 0.000 0.000 0.255 64 G HA3 0.339 4.299 3.960 0.000 0.000 0.255 64 G C 0.197 175.169 174.900 0.119 0.000 1.219 64 G CA -0.603 44.553 45.100 0.093 0.000 0.901 64 G HN 0.565 nan 8.290 nan 0.000 0.548 65 L N -1.497 119.778 121.223 0.086 0.000 2.945 65 L HA 0.579 4.919 4.340 0.000 0.000 0.171 65 L C 0.001 176.946 176.870 0.126 0.000 1.669 65 L CA -0.701 54.194 54.840 0.091 0.000 1.963 65 L CB 0.292 42.391 42.059 0.065 0.000 2.719 65 L HN 0.217 nan 8.230 nan 0.000 0.570 66 L N -0.308 121.005 121.223 0.149 0.000 2.470 66 L HA 0.402 4.742 4.340 0.000 0.000 0.268 66 L C -0.104 176.892 176.870 0.210 0.000 0.964 66 L CA -0.737 54.225 54.840 0.203 0.000 0.839 66 L CB 1.682 43.890 42.059 0.249 0.000 1.276 66 L HN 0.509 nan 8.230 nan 0.000 0.403 67 G N 0.594 109.533 108.800 0.230 0.000 2.265 67 G HA2 0.235 4.195 3.960 0.000 0.000 0.240 67 G HA3 0.235 4.195 3.960 0.000 0.000 0.240 67 G C 0.649 175.553 174.900 0.007 0.000 1.270 67 G CA 0.215 45.372 45.100 0.095 0.000 0.901 67 G HN 0.701 nan 8.290 nan 0.000 0.507 68 T N -0.609 113.902 114.554 -0.071 0.000 3.268 68 T HA 0.370 4.720 4.350 0.000 0.000 0.258 68 T C 1.245 175.704 174.700 -0.401 0.000 0.966 68 T CA 0.207 62.190 62.100 -0.197 0.000 0.952 68 T CB 0.249 69.120 68.868 0.005 0.000 1.132 68 T HN 0.590 nan 8.240 nan 0.000 0.536 69 T N -0.056 114.260 114.554 -0.397 0.000 3.556 69 T HA 0.403 4.753 4.350 0.000 0.000 0.204 69 T C 0.748 175.198 174.700 -0.417 0.000 0.896 69 T CA -0.665 61.230 62.100 -0.341 0.000 1.380 69 T CB -0.726 68.025 68.868 -0.196 0.000 1.584 69 T HN 0.316 nan 8.240 nan 0.000 0.411 70 L N 2.402 123.423 121.223 -0.337 0.000 3.174 70 L HA -0.108 4.232 4.340 0.000 0.000 0.362 70 L C 1.507 178.205 176.870 -0.286 0.000 1.188 70 L CA -0.287 54.379 54.840 -0.290 0.000 0.810 70 L CB 0.069 41.933 42.059 -0.324 0.000 1.129 70 L HN 0.311 nan 8.230 nan 0.000 0.615 71 L N 3.287 124.414 121.223 -0.160 0.000 2.084 71 L HA 0.073 4.413 4.340 0.000 0.000 0.202 71 L C 0.767 177.619 176.870 -0.031 0.000 1.074 71 L CA 1.561 56.356 54.840 -0.075 0.000 0.757 71 L CB -0.148 41.886 42.059 -0.042 0.000 0.918 71 L HN 0.652 nan 8.230 nan 0.000 0.444 72 N N -0.756 117.915 118.700 -0.049 0.000 2.443 72 N HA 0.402 5.142 4.740 0.000 0.000 0.295 72 N C -1.191 174.286 175.510 -0.055 0.000 1.076 72 N CA -0.365 52.669 53.050 -0.027 0.000 0.919 72 N CB 1.126 39.604 38.487 -0.016 0.000 1.176 72 N HN -0.001 nan 8.380 nan 0.000 0.487 73 L N 2.279 123.490 121.223 -0.021 0.000 2.385 73 L HA 0.152 4.492 4.340 0.000 0.000 0.281 73 L C 0.236 177.123 176.870 0.029 0.000 1.106 73 L CA -0.379 54.457 54.840 -0.006 0.000 0.856 73 L CB -0.130 41.980 42.059 0.085 0.000 1.186 73 L HN 0.615 nan 8.230 nan 0.000 0.453 74 D N 3.318 123.735 120.400 0.028 0.000 2.210 74 D HA 0.197 4.837 4.640 0.000 0.000 0.249 74 D C 0.882 177.237 176.300 0.092 0.000 1.062 74 D CA -0.213 53.814 54.000 0.045 0.000 0.891 74 D CB 1.981 42.795 40.800 0.023 0.000 1.186 74 D HN 0.474 nan 8.370 nan 0.000 0.432 75 A N 3.935 126.791 122.820 0.061 0.000 1.923 75 A HA -0.419 3.901 4.320 0.000 0.000 0.222 75 A C 1.961 179.585 177.584 0.067 0.000 1.258 75 A CA 2.669 54.739 52.037 0.055 0.000 0.670 75 A CB -1.412 17.607 19.000 0.032 0.000 0.834 75 A HN 0.820 nan 8.150 nan 0.000 0.470 76 N N -1.944 116.796 118.700 0.067 0.000 2.184 76 N HA -0.247 4.493 4.740 0.000 0.000 0.190 76 N C 1.486 177.058 175.510 0.103 0.000 1.011 76 N CA 2.158 55.248 53.050 0.067 0.000 0.867 76 N CB -0.437 38.086 38.487 0.061 0.000 0.993 76 N HN 0.606 nan 8.380 nan 0.000 0.433 77 Y N 0.230 120.526 120.300 -0.006 0.000 2.200 77 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 77 Y C 2.062 177.956 175.900 -0.010 0.000 1.137 77 Y CA 1.236 59.332 58.100 -0.007 0.000 1.163 77 Y CB -0.555 37.901 38.460 -0.006 0.000 0.988 77 Y HN -0.046 nan 8.280 nan 0.000 0.518 78 V N 0.489 120.406 119.914 0.005 0.000 2.214 78 V HA -0.326 3.794 4.120 0.000 0.000 0.244 78 V C 2.388 178.413 176.094 -0.116 0.000 1.045 78 V CA 2.273 64.520 62.300 -0.088 0.000 0.993 78 V CB -0.884 30.932 31.823 -0.011 0.000 0.633 78 V HN 0.288 nan 8.190 nan 0.000 0.449 79 E N 0.830 121.000 120.200 -0.051 0.000 2.164 79 E HA -0.279 4.071 4.350 0.000 0.000 0.206 79 E C 2.299 178.868 176.600 -0.052 0.000 1.032 79 E CA 2.405 58.782 56.400 -0.038 0.000 0.832 79 E CB -0.822 28.871 29.700 -0.012 0.000 0.742 79 E HN 0.872 nan 8.360 nan 0.000 0.460 80 T N -2.222 112.289 114.554 -0.072 0.000 3.113 80 T HA 0.211 4.561 4.350 0.000 0.000 0.263 80 T C 1.642 176.281 174.700 -0.102 0.000 1.143 80 T CA 0.959 63.019 62.100 -0.067 0.000 1.090 80 T CB 0.194 69.029 68.868 -0.056 0.000 0.922 80 T HN 0.178 nan 8.240 nan 0.000 0.521 81 A N 1.645 124.363 122.820 -0.170 0.000 1.938 81 A HA 0.365 4.685 4.320 0.000 0.000 0.207 81 A C 2.450 179.965 177.584 -0.116 0.000 1.292 81 A CA 0.094 52.011 52.037 -0.201 0.000 0.700 81 A CB -0.298 18.477 19.000 -0.373 0.000 0.947 81 A HN 0.329 nan 8.150 nan 0.000 0.476 82 R N 0.419 120.858 120.500 -0.101 0.000 2.117 82 R HA -0.173 4.167 4.340 0.000 0.000 0.243 82 R C 2.038 178.344 176.300 0.010 0.000 1.143 82 R CA 1.545 57.614 56.100 -0.052 0.000 0.968 82 R CB -0.325 29.952 30.300 -0.038 0.000 0.863 82 R HN 0.626 nan 8.270 nan 0.000 0.444 83 N N -0.031 118.685 118.700 0.026 0.000 2.289 83 N HA -0.111 4.629 4.740 0.000 0.000 0.184 83 N C 0.796 176.403 175.510 0.162 0.000 1.016 83 N CA 1.403 54.501 53.050 0.080 0.000 0.872 83 N CB 0.160 38.681 38.487 0.057 0.000 0.973 83 N HN 0.150 nan 8.380 nan 0.000 0.433 84 T N 0.379 115.024 114.554 0.151 0.000 3.051 84 T HA 0.231 4.581 4.350 0.000 0.000 0.255 84 T C 1.956 176.755 174.700 0.165 0.000 1.085 84 T CA -0.016 62.231 62.100 0.245 0.000 1.109 84 T CB 0.451 69.459 68.868 0.234 0.000 0.921 84 T HN 0.180 nan 8.240 nan 0.000 0.488 85 I N 1.228 121.840 120.570 0.070 0.000 2.333 85 I HA -0.061 4.109 4.170 0.000 0.000 0.246 85 I C 1.822 178.050 176.117 0.185 0.000 1.106 85 I CA 0.892 62.219 61.300 0.045 0.000 1.411 85 I CB -0.252 37.718 38.000 -0.051 0.000 1.082 85 I HN 0.060 nan 8.210 nan 0.000 0.420 86 D N 0.213 120.710 120.400 0.162 0.000 2.411 86 D HA -0.207 4.433 4.640 0.000 0.000 0.226 86 D C 1.515 177.967 176.300 0.253 0.000 0.988 86 D CA 1.153 55.256 54.000 0.171 0.000 0.938 86 D CB 0.033 40.914 40.800 0.136 0.000 0.883 86 D HN 0.407 nan 8.370 nan 0.000 0.525 87 Y N -0.757 119.643 120.300 0.166 0.000 2.479 87 Y HA 0.038 4.588 4.550 0.000 0.000 0.283 87 Y C 1.561 177.443 175.900 -0.030 0.000 1.109 87 Y CA 0.367 58.511 58.100 0.073 0.000 1.239 87 Y CB -0.058 38.403 38.460 0.001 0.000 1.108 87 Y HN -0.211 nan 8.280 nan 0.000 0.548 88 F N -1.037 118.880 119.950 -0.054 0.000 2.234 88 F HA -0.087 4.440 4.527 0.000 0.000 0.296 88 F C 2.205 177.985 175.800 -0.033 0.000 1.089 88 F CA 1.060 59.017 58.000 -0.073 0.000 1.343 88 F CB -1.004 37.983 39.000 -0.023 0.000 1.040 88 F HN -0.175 nan 8.300 nan 0.000 0.498 89 V N 0.210 120.216 119.914 0.155 0.000 2.222 89 V HA -0.336 3.784 4.120 0.000 0.000 0.240 89 V C 2.056 178.139 176.094 -0.018 0.000 1.040 89 V CA 2.247 64.582 62.300 0.059 0.000 0.988 89 V CB -0.925 30.933 31.823 0.059 0.000 0.633 89 V HN 0.179 nan 8.190 nan 0.000 0.452 90 D N -0.924 119.474 120.400 -0.003 0.000 2.369 90 D HA -0.228 4.412 4.640 0.000 0.000 0.213 90 D C 1.553 177.745 176.300 -0.181 0.000 0.982 90 D CA 1.122 55.108 54.000 -0.023 0.000 0.931 90 D CB -0.117 40.727 40.800 0.073 0.000 0.889 90 D HN 0.437 nan 8.370 nan 0.000 0.487 91 F N -0.084 119.542 119.950 -0.541 0.000 2.135 91 F HA -0.019 4.508 4.527 0.000 0.000 0.280 91 F C 2.228 177.667 175.800 -0.601 0.000 1.109 91 F CA 0.768 58.180 58.000 -0.979 0.000 1.163 91 F CB -0.826 37.490 39.000 -1.141 0.000 1.062 91 F HN -0.133 nan 8.300 nan 0.000 0.496 92 V N 1.179 120.772 119.914 -0.534 0.000 2.311 92 V HA -0.407 3.713 4.120 0.000 0.000 0.256 92 V C 2.164 178.020 176.094 -0.396 0.000 1.077 92 V CA 2.373 64.381 62.300 -0.486 0.000 1.067 92 V CB -1.091 30.631 31.823 -0.169 0.000 0.659 92 V HN 0.448 nan 8.190 nan 0.000 0.451 93 D N 0.527 120.769 120.400 -0.263 0.000 2.108 93 D HA -0.214 4.426 4.640 0.000 0.000 0.190 93 D C 1.999 178.176 176.300 -0.204 0.000 0.995 93 D CA 1.747 55.650 54.000 -0.162 0.000 0.834 93 D CB -0.417 40.335 40.800 -0.080 0.000 0.967 93 D HN 0.385 nan 8.370 nan 0.000 0.446 94 N N -0.537 118.014 118.700 -0.248 0.000 2.513 94 N HA -0.110 4.630 4.740 0.000 0.000 0.187 94 N C 1.616 176.951 175.510 -0.292 0.000 1.056 94 N CA 0.437 53.370 53.050 -0.195 0.000 0.907 94 N CB 0.312 38.795 38.487 -0.007 0.000 0.954 94 N HN 0.189 nan 8.380 nan 0.000 0.445 95 V N -0.234 119.389 119.914 -0.484 0.000 2.436 95 V HA -0.111 4.009 4.120 0.000 0.000 0.240 95 V C 2.496 178.450 176.094 -0.234 0.000 1.040 95 V CA 0.705 62.737 62.300 -0.446 0.000 1.052 95 V CB -0.557 30.857 31.823 -0.683 0.000 0.707 95 V HN 0.281 nan 8.190 nan 0.000 0.469 96 C N 0.674 119.850 119.300 -0.206 0.000 2.386 96 C HA -0.264 4.196 4.460 0.000 0.000 0.279 96 C C 2.992 177.942 174.990 -0.067 0.000 1.208 96 C CA 1.808 60.762 59.018 -0.106 0.000 1.747 96 C CB -1.040 26.651 27.740 -0.082 0.000 2.046 96 C HN 0.525 nan 8.230 nan 0.000 0.453 97 M N 0.506 120.060 119.600 -0.076 0.000 2.116 97 M HA -0.245 4.235 4.480 0.000 0.000 0.255 97 M C 1.759 178.026 176.300 -0.056 0.000 1.075 97 M CA 2.365 57.632 55.300 -0.055 0.000 1.087 97 M CB -1.098 31.437 32.600 -0.107 0.000 1.340 97 M HN 0.448 nan 8.290 nan 0.000 0.402 98 D N 0.332 120.685 120.400 -0.077 0.000 2.144 98 D HA -0.199 4.441 4.640 0.000 0.000 0.199 98 D C 1.754 178.049 176.300 -0.009 0.000 0.984 98 D CA 1.299 55.272 54.000 -0.045 0.000 0.834 98 D CB 0.065 40.842 40.800 -0.038 0.000 0.955 98 D HN 0.329 nan 8.370 nan 0.000 0.465 99 E N -1.100 119.096 120.200 -0.007 0.000 2.463 99 E HA 0.163 4.513 4.350 0.000 0.000 0.193 99 E C 0.809 177.443 176.600 0.056 0.000 1.041 99 E CA 0.045 56.458 56.400 0.021 0.000 0.879 99 E CB -0.060 29.644 29.700 0.008 0.000 0.997 99 E HN 0.281 nan 8.360 nan 0.000 0.478 100 M N 0.263 119.897 119.600 0.057 0.000 2.637 100 M HA 0.126 4.606 4.480 0.000 0.000 0.286 100 M C 0.592 176.966 176.300 0.124 0.000 1.246 100 M CA -0.081 55.278 55.300 0.099 0.000 0.978 100 M CB 0.882 33.530 32.600 0.080 0.000 1.417 100 M HN 0.195 nan 8.290 nan 0.000 0.487 101 V N -3.924 116.058 119.914 0.112 0.000 3.161 101 V HA 0.357 4.477 4.120 0.000 0.000 0.228 101 V C 0.656 176.821 176.094 0.117 0.000 1.415 101 V CA -0.389 61.985 62.300 0.123 0.000 1.285 101 V CB 0.016 31.891 31.823 0.086 0.000 1.100 101 V HN 0.186 nan 8.190 nan 0.000 0.478 102 R N 2.088 122.636 120.500 0.082 0.000 2.679 102 R HA 0.540 4.880 4.340 0.000 0.000 0.268 102 R C -0.280 176.053 176.300 0.054 0.000 1.044 102 R CA 0.755 56.889 56.100 0.058 0.000 1.105 102 R CB 0.134 30.457 30.300 0.039 0.000 0.989 102 R HN 0.735 nan 8.270 nan 0.000 0.447 103 E N -0.134 120.074 120.200 0.014 0.000 2.340 103 E HA 0.302 4.652 4.350 0.000 0.000 0.273 103 E C -0.621 175.949 176.600 -0.049 0.000 0.891 103 E CA -0.586 55.786 56.400 -0.046 0.000 0.757 103 E CB 2.302 31.935 29.700 -0.113 0.000 1.231 103 E HN 0.442 nan 8.360 nan 0.000 0.439 104 S N 1.525 117.186 115.700 -0.065 0.000 3.064 104 S HA 0.221 4.691 4.470 0.000 0.000 0.170 104 S C 0.523 175.085 174.600 -0.064 0.000 0.713 104 S CA 0.971 59.143 58.200 -0.047 0.000 0.891 104 S CB 0.518 63.703 63.200 -0.026 0.000 0.772 104 S HN 0.666 nan 8.310 nan 0.000 0.701 105 Q N -0.839 118.923 119.800 -0.064 0.000 6.070 105 Q HA 0.194 4.534 4.340 0.000 0.000 0.312 105 Q C -0.748 175.220 176.000 -0.053 0.000 0.804 105 Q CA -0.149 55.615 55.803 -0.066 0.000 0.725 105 Q CB 0.118 28.826 28.738 -0.050 0.000 0.651 105 Q HN 0.436 nan 8.270 nan 0.000 0.691 106 R N 1.036 121.513 120.500 -0.037 0.000 2.393 106 R HA 0.404 4.744 4.340 0.000 0.000 0.310 106 R C -0.810 175.477 176.300 -0.022 0.000 0.968 106 R CA 0.195 56.276 56.100 -0.031 0.000 0.867 106 R CB 0.656 30.941 30.300 -0.025 0.000 1.124 106 R HN 0.495 nan 8.270 nan 0.000 0.450 107 N N 2.372 121.061 118.700 -0.018 0.000 2.758 107 N HA -0.140 4.600 4.740 0.000 0.000 0.248 107 N C -0.052 175.459 175.510 0.002 0.000 1.076 107 N CA 1.108 54.156 53.050 -0.004 0.000 0.696 107 N CB -0.697 37.790 38.487 0.000 0.000 0.979 107 N HN 0.940 nan 8.380 nan 0.000 0.550 108 G N -0.459 108.336 108.800 -0.009 0.000 3.233 108 G HA2 0.222 4.182 3.960 0.000 0.000 0.234 108 G HA3 0.222 4.182 3.960 0.000 0.000 0.234 108 G C 1.365 176.277 174.900 0.020 0.000 1.137 108 G CA 0.304 45.398 45.100 -0.010 0.000 0.763 108 G HN 0.453 nan 8.290 nan 0.000 0.549 109 I N -1.105 119.487 120.570 0.037 0.000 3.578 109 I HA 0.610 4.780 4.170 0.000 0.000 0.295 109 I C 1.074 177.289 176.117 0.164 0.000 1.280 109 I CA -0.264 61.084 61.300 0.080 0.000 1.347 109 I CB 0.312 38.328 38.000 0.026 0.000 1.051 109 I HN 0.033 nan 8.210 nan 0.000 0.460 110 A N 0.803 123.699 122.820 0.127 0.000 2.326 110 A HA 0.830 5.150 4.320 0.000 0.000 0.303 110 A C -2.483 175.167 177.584 0.109 0.000 1.164 110 A CA -1.634 50.492 52.037 0.148 0.000 0.929 110 A CB -0.443 18.618 19.000 0.101 0.000 1.363 110 A HN 0.137 nan 8.150 nan 0.000 0.498 111 P HA 0.181 nan 4.420 nan 0.000 0.269 111 P C -0.169 177.149 177.300 0.031 0.000 1.215 111 P CA 0.149 63.274 63.100 0.043 0.000 0.780 111 P CB 0.583 32.294 31.700 0.018 0.000 0.898 112 Q N -0.366 119.447 119.800 0.023 0.000 2.563 112 Q HA 0.078 4.418 4.340 0.000 0.000 0.236 112 Q C 0.529 176.533 176.000 0.007 0.000 0.792 112 Q CA 0.413 56.226 55.803 0.016 0.000 0.960 112 Q CB -0.544 28.209 28.738 0.025 0.000 1.304 112 Q HN 0.597 nan 8.270 nan 0.000 0.566 113 S N 1.816 117.520 115.700 0.007 0.000 2.572 113 S HA 0.058 4.528 4.470 0.000 0.000 0.279 113 S C 0.499 175.094 174.600 -0.009 0.000 1.341 113 S CA -0.197 58.005 58.200 0.004 0.000 1.043 113 S CB 0.762 63.967 63.200 0.009 0.000 0.887 113 S HN 0.003 nan 8.310 nan 0.000 0.516 114 D N 1.803 122.197 120.400 -0.010 0.000 2.378 114 D HA 0.006 4.646 4.640 0.000 0.000 0.222 114 D C 1.557 177.822 176.300 -0.059 0.000 0.980 114 D CA 0.826 54.803 54.000 -0.039 0.000 0.907 114 D CB -0.176 40.607 40.800 -0.028 0.000 0.899 114 D HN 0.559 nan 8.370 nan 0.000 0.527 115 S N 0.120 115.828 115.700 0.012 0.000 2.371 115 S HA -0.014 4.456 4.470 0.000 0.000 0.219 115 S C 1.721 176.375 174.600 0.090 0.000 1.040 115 S CA 0.002 58.268 58.200 0.110 0.000 0.958 115 S CB 0.077 63.369 63.200 0.154 0.000 0.860 115 S HN 0.138 nan 8.310 nan 0.000 0.487 116 L N 2.082 123.320 121.223 0.025 0.000 2.095 116 L HA 0.234 4.574 4.340 0.000 0.000 0.204 116 L C 2.204 179.041 176.870 -0.055 0.000 1.080 116 L CA 1.455 56.291 54.840 -0.007 0.000 0.759 116 L CB -0.523 41.526 42.059 -0.017 0.000 0.914 116 L HN 0.085 nan 8.230 nan 0.000 0.439 117 R N -0.401 120.065 120.500 -0.058 0.000 2.185 117 R HA -0.241 4.099 4.340 0.000 0.000 0.247 117 R C 2.124 178.348 176.300 -0.128 0.000 1.159 117 R CA 1.717 57.775 56.100 -0.071 0.000 0.988 117 R CB -0.089 30.177 30.300 -0.056 0.000 0.871 117 R HN 0.347 nan 8.270 nan 0.000 0.458 118 K N -0.018 120.266 120.400 -0.193 0.000 2.361 118 K HA 0.038 4.358 4.320 0.000 0.000 0.196 118 K C 1.783 178.070 176.600 -0.521 0.000 1.039 118 K CA 0.208 56.296 56.287 -0.332 0.000 1.001 118 K CB 0.286 32.509 32.500 -0.463 0.000 0.795 118 K HN 0.147 nan 8.250 nan 0.000 0.495 119 L N 0.375 121.398 121.223 -0.334 0.000 2.095 119 L HA -0.078 4.262 4.340 0.000 0.000 0.204 119 L C 2.227 178.955 176.870 -0.237 0.000 1.080 119 L CA 1.057 55.684 54.840 -0.355 0.000 0.759 119 L CB -0.467 41.537 42.059 -0.092 0.000 0.914 119 L HN 0.176 nan 8.230 nan 0.000 0.439 120 S N 0.300 115.919 115.700 -0.136 0.000 2.537 120 S HA -0.029 4.441 4.470 0.000 0.000 0.240 120 S C 1.334 175.910 174.600 -0.041 0.000 0.981 120 S CA 0.199 58.367 58.200 -0.054 0.000 0.948 120 S CB -1.263 61.922 63.200 -0.025 0.000 0.759 120 S HN 0.343 nan 8.310 nan 0.000 0.531 121 G N 1.095 109.822 108.800 -0.122 0.000 2.670 121 G HA2 0.265 4.225 3.960 0.000 0.000 0.233 121 G HA3 0.265 4.225 3.960 0.000 0.000 0.233 121 G C 0.560 175.522 174.900 0.104 0.000 1.251 121 G CA -0.091 44.988 45.100 -0.034 0.000 0.849 121 G HN 0.331 nan 8.290 nan 0.000 0.588 122 L N 0.669 121.971 121.223 0.132 0.000 2.072 122 L HA 0.041 4.381 4.340 0.000 0.000 0.205 122 L C 2.917 179.900 176.870 0.187 0.000 1.079 122 L CA 2.152 57.074 54.840 0.137 0.000 0.752 122 L CB -0.408 41.707 42.059 0.093 0.000 0.906 122 L HN 0.778 nan 8.230 nan 0.000 0.436 123 K N -1.763 118.778 120.400 0.234 0.000 2.442 123 K HA -0.172 4.147 4.320 0.000 0.000 0.199 123 K C 1.387 178.039 176.600 0.087 0.000 1.044 123 K CA 1.556 57.931 56.287 0.147 0.000 0.941 123 K CB -0.522 32.035 32.500 0.096 0.000 0.759 123 K HN 0.258 nan 8.250 nan 0.000 0.472 124 F N 1.350 121.313 119.950 0.021 0.000 2.656 124 F HA 0.223 4.750 4.527 0.000 0.000 0.291 124 F C 2.017 177.826 175.800 0.016 0.000 1.122 124 F CA -0.162 57.848 58.000 0.017 0.000 1.427 124 F CB -0.016 39.005 39.000 0.036 0.000 1.125 124 F HN -0.152 nan 8.300 nan 0.000 0.583 125 K N 1.222 121.747 120.400 0.208 0.000 2.366 125 K HA -0.134 4.186 4.320 0.000 0.000 0.202 125 K C 1.046 177.701 176.600 0.091 0.000 1.045 125 K CA 0.835 57.201 56.287 0.132 0.000 0.934 125 K CB -0.225 32.339 32.500 0.107 0.000 0.746 125 K HN 0.077 nan 8.250 nan 0.000 0.470 126 R N 0.293 120.830 120.500 0.060 0.000 4.218 126 R HA 0.016 4.356 4.340 0.000 0.000 0.208 126 R C 0.451 176.764 176.300 0.022 0.000 2.100 126 R CA 0.349 56.466 56.100 0.028 0.000 1.727 126 R CB -0.274 30.018 30.300 -0.012 0.000 1.186 126 R HN 0.338 nan 8.270 nan 0.000 0.645 127 I N -2.408 118.194 120.570 0.054 0.000 4.866 127 I HA -0.034 4.136 4.170 0.000 0.000 0.325 127 I C 0.501 176.678 176.117 0.100 0.000 1.240 127 I CA -0.514 60.813 61.300 0.045 0.000 1.355 127 I CB 0.015 38.033 38.000 0.031 0.000 1.395 127 I HN 0.108 nan 8.210 nan 0.000 0.479 128 N N 2.877 121.658 118.700 0.135 0.000 2.121 128 N HA -0.082 4.658 4.740 0.000 0.000 0.260 128 N C -0.829 174.863 175.510 0.303 0.000 1.229 128 N CA 1.346 54.515 53.050 0.199 0.000 0.830 128 N CB 0.427 39.011 38.487 0.161 0.000 1.073 128 N HN 0.189 nan 8.380 nan 0.000 0.465 129 F N 0.932 120.946 119.950 0.107 0.000 2.843 129 F HA 0.124 4.651 4.527 0.000 0.000 0.323 129 F C -1.088 174.793 175.800 0.135 0.000 1.142 129 F CA -1.067 56.985 58.000 0.088 0.000 0.925 129 F CB 0.334 39.360 39.000 0.044 0.000 1.277 129 F HN 0.476 nan 8.300 nan 0.000 0.446 130 D N 3.356 123.254 120.400 -0.836 0.000 3.126 130 D HA -0.276 4.364 4.640 0.000 0.000 0.197 130 D C -0.277 176.062 176.300 0.065 0.000 1.254 130 D CA 1.150 54.801 54.000 -0.581 0.000 0.785 130 D CB -0.507 39.709 40.800 -0.973 0.000 0.861 130 D HN 0.680 nan 8.370 nan 0.000 0.392 131 N N 0.816 119.582 118.700 0.110 0.000 3.250 131 N HA 0.050 4.790 4.740 0.000 0.000 0.307 131 N C 0.550 176.070 175.510 0.017 0.000 1.355 131 N CA -0.011 53.118 53.050 0.132 0.000 1.192 131 N CB 0.322 38.793 38.487 -0.026 0.000 1.478 131 N HN 0.210 nan 8.380 nan 0.000 0.543 132 S N -1.392 114.365 115.700 0.095 0.000 2.597 132 S HA 0.033 4.503 4.470 0.000 0.000 0.224 132 S C 0.664 175.306 174.600 0.070 0.000 0.955 132 S CA -0.616 57.609 58.200 0.042 0.000 0.933 132 S CB 0.488 63.701 63.200 0.022 0.000 0.788 132 S HN 0.109 nan 8.310 nan 0.000 0.488 133 S N 1.989 117.755 115.700 0.110 0.000 2.411 133 S HA 0.218 4.688 4.470 0.000 0.000 0.304 133 S C 1.098 175.744 174.600 0.076 0.000 1.098 133 S CA -0.544 57.739 58.200 0.138 0.000 1.068 133 S CB 0.195 63.578 63.200 0.304 0.000 1.032 133 S HN 0.572 nan 8.310 nan 0.000 0.511 134 E N 3.414 123.661 120.200 0.079 0.000 2.435 134 E HA -0.333 4.017 4.350 0.000 0.000 0.242 134 E C 0.444 177.028 176.600 -0.027 0.000 1.125 134 E CA 2.365 58.782 56.400 0.028 0.000 1.067 134 E CB -0.244 29.513 29.700 0.094 0.000 0.903 134 E HN 0.919 nan 8.360 nan 0.000 0.466 135 Y N -0.676 119.617 120.300 -0.013 0.000 2.220 135 Y HA -0.112 4.438 4.550 0.000 0.000 0.291 135 Y C 2.133 178.055 175.900 0.038 0.000 1.129 135 Y CA 1.131 59.271 58.100 0.068 0.000 1.161 135 Y CB -0.337 38.224 38.460 0.168 0.000 0.997 135 Y HN 0.226 nan 8.280 nan 0.000 0.522 136 I N 0.448 121.034 120.570 0.028 0.000 2.252 136 I HA -0.216 3.954 4.170 0.000 0.000 0.245 136 I C 2.286 178.364 176.117 -0.065 0.000 1.102 136 I CA 1.552 62.782 61.300 -0.116 0.000 1.385 136 I CB -0.732 36.845 38.000 -0.704 0.000 1.064 136 I HN 0.300 nan 8.210 nan 0.000 0.414 137 E N 0.307 120.431 120.200 -0.126 0.000 2.136 137 E HA -0.304 4.046 4.350 0.000 0.000 0.202 137 E C 1.698 178.230 176.600 -0.113 0.000 1.019 137 E CA 1.769 58.102 56.400 -0.112 0.000 0.819 137 E CB -0.166 29.460 29.700 -0.123 0.000 0.739 137 E HN 0.601 nan 8.360 nan 0.000 0.458 138 N N -0.236 118.362 118.700 -0.170 0.000 2.395 138 N HA -0.104 4.636 4.740 0.000 0.000 0.175 138 N C 1.451 176.928 175.510 -0.054 0.000 1.029 138 N CA 0.615 53.524 53.050 -0.234 0.000 0.897 138 N CB -0.311 37.792 38.487 -0.639 0.000 0.991 138 N HN 0.419 nan 8.380 nan 0.000 0.441 139 W N 3.174 124.433 121.300 -0.070 0.000 2.353 139 W HA -0.106 4.554 4.660 0.000 0.000 0.319 139 W C 1.580 178.089 176.519 -0.016 0.000 1.207 139 W CA 1.119 58.467 57.345 0.004 0.000 1.291 139 W CB -0.722 28.755 29.460 0.028 0.000 1.159 139 W HN 0.020 nan 8.180 nan 0.000 0.478 140 N N 1.013 119.891 118.700 0.297 0.000 2.011 140 N HA -0.243 4.497 4.740 0.000 0.000 0.199 140 N C 1.984 177.487 175.510 -0.011 0.000 1.047 140 N CA 2.605 55.766 53.050 0.185 0.000 0.863 140 N CB -1.172 37.396 38.487 0.134 0.000 1.056 140 N HN 0.241 nan 8.380 nan 0.000 0.427 141 L N 1.160 122.359 121.223 -0.040 0.000 2.283 141 L HA -0.218 4.122 4.340 0.000 0.000 0.217 141 L C 2.580 179.388 176.870 -0.105 0.000 1.104 141 L CA 1.180 55.978 54.840 -0.069 0.000 0.772 141 L CB -0.392 41.617 42.059 -0.083 0.000 0.899 141 L HN 0.334 nan 8.230 nan 0.000 0.439 142 Q N 0.377 120.074 119.800 -0.171 0.000 2.165 142 Q HA -0.150 4.190 4.340 0.000 0.000 0.197 142 Q C 1.860 177.713 176.000 -0.244 0.000 0.952 142 Q CA 1.261 56.932 55.803 -0.220 0.000 0.848 142 Q CB 0.020 28.575 28.738 -0.305 0.000 0.931 142 Q HN 0.438 nan 8.270 nan 0.000 0.470 143 N N 0.601 119.116 118.700 -0.308 0.000 2.036 143 N HA -0.168 4.572 4.740 0.000 0.000 0.195 143 N C 1.872 177.330 175.510 -0.087 0.000 1.037 143 N CA 1.850 54.780 53.050 -0.201 0.000 0.855 143 N CB 0.037 38.489 38.487 -0.058 0.000 1.033 143 N HN 0.161 nan 8.380 nan 0.000 0.423 144 R N -0.549 119.917 120.500 -0.056 0.000 2.070 144 R HA 0.126 4.466 4.340 0.000 0.000 0.232 144 R C 0.035 176.308 176.300 -0.045 0.000 1.138 144 R CA 1.079 57.160 56.100 -0.031 0.000 0.936 144 R CB 0.004 30.292 30.300 -0.019 0.000 0.839 144 R HN 0.167 nan 8.270 nan 0.000 0.429 145 R N -0.341 120.122 120.500 -0.062 0.000 5.765 145 R HA -0.023 4.317 4.340 0.000 0.000 0.271 145 R C -1.340 174.929 176.300 -0.051 0.000 0.786 145 R CA -0.167 55.896 56.100 -0.061 0.000 1.465 145 R CB -0.541 29.731 30.300 -0.047 0.000 1.429 145 R HN 0.224 nan 8.270 nan 0.000 0.703 146 Q N 1.010 120.775 119.800 -0.058 0.000 2.832 146 Q HA 0.330 4.670 4.340 0.000 0.000 0.331 146 Q C -0.859 175.113 176.000 -0.048 0.000 0.833 146 Q CA -1.044 54.730 55.803 -0.048 0.000 0.794 146 Q CB 1.709 30.418 28.738 -0.048 0.000 1.387 146 Q HN 0.398 nan 8.270 nan 0.000 0.508 147 R N 2.192 122.668 120.500 -0.041 0.000 2.408 147 R HA 0.213 4.553 4.340 0.000 0.000 0.308 147 R C 0.352 176.625 176.300 -0.045 0.000 1.210 147 R CA 0.317 56.396 56.100 -0.034 0.000 1.115 147 R CB -0.061 30.224 30.300 -0.025 0.000 1.127 147 R HN 0.713 nan 8.270 nan 0.000 0.523 148 T N 0.406 114.933 114.554 -0.044 0.000 5.190 148 T HA 0.337 4.687 4.350 0.000 0.000 0.444 148 T C 0.837 175.489 174.700 -0.080 0.000 0.994 148 T CA 0.105 62.159 62.100 -0.077 0.000 0.953 148 T CB 0.011 68.872 68.868 -0.011 0.000 1.333 148 T HN 0.632 nan 8.240 nan 0.000 0.430 149 G N -0.385 108.361 108.800 -0.090 0.000 2.521 149 G HA2 0.377 4.337 3.960 0.000 0.000 0.589 149 G HA3 0.377 4.337 3.960 0.000 0.000 0.589 149 G C -1.374 173.393 174.900 -0.221 0.000 1.501 149 G CA -1.145 43.964 45.100 0.015 0.000 0.887 149 G HN 0.599 nan 8.290 nan 0.000 0.654 150 F N -0.178 119.855 119.950 0.138 0.000 2.620 150 F HA 0.833 5.360 4.527 0.000 0.000 0.320 150 F C 0.532 176.433 175.800 0.169 0.000 1.069 150 F CA -1.060 56.977 58.000 0.061 0.000 0.953 150 F CB 2.266 41.243 39.000 -0.038 0.000 1.322 150 F HN 0.397 nan 8.300 nan 0.000 0.479 151 T N 2.438 117.029 114.554 0.061 0.000 2.770 151 T HA 0.673 5.023 4.350 0.000 0.000 0.283 151 T C -1.339 173.295 174.700 -0.109 0.000 0.988 151 T CA -0.278 61.888 62.100 0.110 0.000 0.957 151 T CB 0.098 68.998 68.868 0.053 0.000 0.930 151 T HN 0.211 nan 8.240 nan 0.000 0.443 152 F N 1.691 121.718 119.950 0.128 0.000 2.551 152 F HA 0.475 5.002 4.527 0.000 0.000 0.316 152 F C 0.089 175.974 175.800 0.142 0.000 1.089 152 F CA -1.363 56.707 58.000 0.117 0.000 0.915 152 F CB 1.281 40.325 39.000 0.073 0.000 1.186 152 F HN 0.514 nan 8.300 nan 0.000 0.456 153 H N 2.322 121.509 119.070 0.196 0.000 2.466 153 H HA 0.384 4.940 4.556 0.000 0.000 0.338 153 H C -0.320 175.076 175.328 0.113 0.000 1.091 153 H CA -1.354 54.767 56.048 0.121 0.000 1.207 153 H CB 1.070 30.873 29.762 0.068 0.000 1.466 153 H HN 0.598 nan 8.280 nan 0.000 0.493 154 K N 4.217 124.499 120.400 -0.196 0.000 3.777 154 K HA -0.136 4.184 4.320 0.000 0.000 0.276 154 K C -2.358 174.190 176.600 -0.087 0.000 0.877 154 K CA 0.472 56.638 56.287 -0.203 0.000 0.724 154 K CB -0.805 31.453 32.500 -0.402 0.000 1.589 154 K HN 0.624 nan 8.250 nan 0.000 0.444 155 P HA -0.108 nan 4.420 nan 0.000 0.272 155 P C -0.469 176.790 177.300 -0.068 0.000 1.243 155 P CA 0.103 63.193 63.100 -0.017 0.000 0.803 155 P CB 0.513 32.145 31.700 -0.113 0.000 0.974 156 N N 0.632 119.290 118.700 -0.071 0.000 2.841 156 N HA 0.150 4.890 4.740 0.000 0.000 0.257 156 N C 0.206 175.826 175.510 0.182 0.000 1.396 156 N CA -0.318 52.745 53.050 0.022 0.000 0.823 156 N CB -0.488 37.909 38.487 -0.151 0.000 1.162 156 N HN 0.194 nan 8.380 nan 0.000 0.503 157 I N 0.992 121.497 120.570 -0.108 0.000 3.265 157 I HA 0.357 4.527 4.170 0.000 0.000 0.282 157 I C -0.351 175.670 176.117 -0.159 0.000 1.207 157 I CA 0.451 61.623 61.300 -0.212 0.000 1.449 157 I CB 0.143 37.856 38.000 -0.477 0.000 1.121 157 I HN 0.138 nan 8.210 nan 0.000 0.442 158 F N 4.208 124.263 119.950 0.175 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.898 173.996 175.800 0.157 0.000 1.122 158 F CA -2.561 55.525 58.000 0.145 0.000 1.120 158 F CB 0.235 39.326 39.000 0.151 0.000 1.142 158 F HN -0.058 nan 8.300 nan 0.000 0.483 159 P HA -0.103 nan 4.420 nan 0.000 0.271 159 P C -0.730 176.736 177.300 0.277 0.000 1.218 159 P CA -0.106 63.111 63.100 0.195 0.000 0.780 159 P CB 0.533 32.285 31.700 0.087 0.000 0.901 160 Y N 2.016 122.424 120.300 0.181 0.000 2.717 160 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 160 Y C 0.355 176.366 175.900 0.184 0.000 1.217 160 Y CA 1.198 59.410 58.100 0.188 0.000 1.506 160 Y CB 0.292 38.843 38.460 0.152 0.000 1.268 160 Y HN 0.338 nan 8.280 nan 0.000 0.561 161 S N 5.116 120.584 115.700 -0.386 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.583 172.839 174.600 -0.296 0.000 1.176 161 S CA -0.180 57.929 58.200 -0.152 0.000 1.014 161 S CB 0.254 63.565 63.200 0.184 0.000 1.071 161 S HN 1.101 nan 8.310 nan 0.000 0.478 162 A N 3.354 125.957 122.820 -0.362 0.000 2.375 162 A HA 0.872 5.192 4.320 0.000 0.000 0.291 162 A C -0.114 177.236 177.584 -0.389 0.000 1.160 162 A CA -0.437 51.392 52.037 -0.347 0.000 0.747 162 A CB 1.349 20.229 19.000 -0.200 0.000 1.170 162 A HN 0.959 nan 8.150 nan 0.000 0.458 163 S N 1.060 116.198 115.700 -0.936 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.543 172.259 174.600 -1.329 0.000 1.209 163 S CA -0.263 57.392 58.200 -0.909 0.000 0.884 163 S CB 0.926 63.758 63.200 -0.613 0.000 1.244 163 S HN 1.646 nan 8.310 nan 0.000 0.540 164 F N -0.626 118.783 119.950 -0.902 0.000 2.685 164 F HA 0.848 5.375 4.527 0.000 0.000 0.315 164 F C -0.996 174.776 175.800 -0.047 0.000 1.126 164 F CA -0.637 57.059 58.000 -0.507 0.000 0.950 164 F CB 1.590 40.523 39.000 -0.112 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.865 117.655 114.554 0.393 0.000 3.031 165 T HA 0.460 4.810 4.350 0.000 0.000 0.305 165 T C -1.018 173.827 174.700 0.242 0.000 0.985 165 T CA -0.460 61.801 62.100 0.269 0.000 1.008 165 T CB 1.185 70.222 68.868 0.282 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.060 125.405 121.223 0.205 0.000 2.268 166 L HA 0.375 4.715 4.340 0.000 0.000 0.289 166 L C 1.195 178.045 176.870 -0.033 0.000 1.064 166 L CA -0.657 54.211 54.840 0.047 0.000 0.824 166 L CB 0.497 42.547 42.059 -0.015 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.609 121.262 118.700 -0.078 0.000 2.416 167 N HA -0.016 4.724 4.740 0.000 0.000 0.177 167 N C 0.521 175.971 175.510 -0.100 0.000 1.036 167 N CA 0.672 53.672 53.050 -0.083 0.000 0.901 167 N CB 0.474 38.904 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.028 121.454 120.500 -0.124 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.400 174.788 176.300 -0.186 0.000 1.046 168 R CA -0.178 55.844 56.100 -0.130 0.000 0.914 168 R CB 1.274 31.509 30.300 -0.108 0.000 1.191 168 R HN 0.075 nan 8.270 nan 0.000 0.435 169 S N 3.081 118.659 115.700 -0.204 0.000 2.625 169 S HA 0.563 5.033 4.470 0.000 0.000 0.271 169 S C -1.544 172.881 174.600 -0.292 0.000 1.161 169 S CA -0.889 57.119 58.200 -0.320 0.000 0.820 169 S CB 2.403 65.375 63.200 -0.380 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.960 118.598 119.800 -0.404 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.040 172.727 176.000 -0.389 0.000 1.007 170 Q CA -1.746 53.887 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 1.131 178.476 177.300 0.075 0.000 1.158 171 P CA 3.348 66.414 63.100 -0.057 0.000 0.887 171 P CB -0.050 31.649 31.700 -0.001 0.000 0.792 172 A N -1.784 121.060 122.820 0.040 0.000 2.121 172 A HA -0.136 4.184 4.320 0.000 0.000 0.218 172 A C 0.347 178.069 177.584 0.230 0.000 1.154 172 A CA 0.965 53.080 52.037 0.131 0.000 0.679 172 A CB -1.499 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 -0.532 118.533 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.169 175.525 175.328 0.046 0.000 1.176 173 H CA 0.941 56.947 56.048 -0.071 0.000 1.142 173 H CB -1.178 28.567 29.762 -0.027 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.175 119.303 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.333 176.828 176.300 0.326 0.000 1.114 174 D CA 0.067 54.224 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 0.508 119.258 118.700 0.083 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 -0.299 52.842 53.050 0.151 0.000 0.751 175 N CB 0.172 38.838 38.487 0.298 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.418 121.179 121.223 -0.770 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.132 176.842 176.870 -0.266 0.000 1.059 176 L CA -0.669 53.791 54.840 -0.633 0.000 0.801 176 L CB 1.405 42.917 42.059 -0.911 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.026 120.536 119.600 -0.150 0.000 2.322 177 M HA 0.634 5.114 4.480 0.000 0.000 0.285 177 M C -0.896 175.206 176.300 -0.330 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.760 34.317 32.600 -0.073 0.000 1.701 177 M HN 0.784 nan 8.290 nan 0.000 0.479 178 G N 2.266 110.609 108.800 -0.763 0.000 2.360 178 G HA2 0.486 4.446 3.960 0.000 0.000 0.276 178 G HA3 0.486 4.446 3.960 0.000 0.000 0.276 178 G C -1.448 172.853 174.900 -0.998 0.000 1.256 178 G CA 0.126 44.837 45.100 -0.649 0.000 0.890 178 G HN 0.919 nan 8.290 nan 0.000 0.486 179 T N -1.999 112.318 114.554 -0.396 0.000 2.896 179 T HA 0.753 5.103 4.350 0.000 0.000 0.297 179 T C -0.245 174.578 174.700 0.207 0.000 1.108 179 T CA -0.373 61.647 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 1.523 nan 8.240 nan 0.000 0.499 180 M N 0.619 120.250 119.600 0.051 0.000 2.501 180 M HA 0.917 5.397 4.480 0.000 0.000 0.293 180 M C -1.950 174.015 176.300 -0.558 0.000 1.192 180 M CA -0.858 54.229 55.300 -0.354 0.000 0.886 180 M CB 2.245 34.483 32.600 -0.603 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.950 122.942 121.300 -0.513 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.823 173.770 176.519 0.123 0.000 1.233 181 W CA -1.139 56.059 57.345 -0.246 0.000 1.176 181 W CB 1.002 30.241 29.460 -0.369 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.377 124.883 121.223 0.471 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.885 175.130 176.870 0.241 0.000 0.971 182 L CA -0.642 54.358 54.840 0.267 0.000 0.857 182 L CB 1.304 43.485 42.059 0.203 0.000 1.226 182 L HN 0.463 nan 8.230 nan 0.000 0.408 183 N N 4.882 123.704 118.700 0.203 0.000 2.424 183 N HA 0.861 5.601 4.740 0.000 0.000 0.271 183 N C -1.016 174.596 175.510 0.169 0.000 0.985 183 N CA -0.256 52.857 53.050 0.104 0.000 0.921 183 N CB 2.099 40.587 38.487 0.002 0.000 1.149 183 N HN 0.767 nan 8.380 nan 0.000 0.492 184 A N 0.616 123.619 122.820 0.306 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.689 178.512 177.584 0.398 0.000 1.054 184 A CA -0.030 52.229 52.037 0.370 0.000 0.756 184 A CB 0.623 19.837 19.000 0.356 0.000 1.293 184 A HN 0.823 nan 8.150 nan 0.000 0.395 185 G N 1.882 110.904 108.800 0.371 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 1.272 176.264 174.900 0.154 0.000 1.172 185 G CA 1.322 46.564 45.100 0.236 0.000 0.966 185 G HN 2.340 nan 8.290 nan 0.000 0.542 186 S N 0.364 116.157 115.700 0.156 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.304 175.125 174.600 0.368 0.000 0.994 186 S CA 1.032 59.303 58.200 0.117 0.000 0.956 186 S CB 0.873 64.102 63.200 0.048 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.651 121.121 120.200 0.450 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.533 175.240 176.600 0.288 0.000 0.892 187 E CA -0.928 55.683 56.400 0.352 0.000 0.775 187 E CB 1.503 31.331 29.700 0.213 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.757 123.428 120.570 0.169 0.000 2.533 188 I HA 0.277 4.447 4.170 0.000 0.000 0.290 188 I C -0.737 175.436 176.117 0.095 0.000 1.056 188 I CA -0.595 60.745 61.300 0.066 0.000 1.057 188 I CB 2.100 40.083 38.000 -0.028 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.699 124.575 119.800 0.128 0.000 2.323 189 Q HA 0.705 5.045 4.340 0.000 0.000 0.271 189 Q C -1.595 174.539 176.000 0.223 0.000 1.048 189 Q CA -0.645 55.240 55.803 0.137 0.000 0.792 189 Q CB 3.718 32.515 28.738 0.098 0.000 1.280 189 Q HN 0.472 nan 8.270 nan 0.000 0.441 190 V N 1.105 121.071 119.914 0.087 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.791 174.290 176.094 -0.022 0.000 1.099 190 V CA -0.342 61.947 62.300 -0.018 0.000 0.920 190 V CB 1.915 33.553 31.823 -0.308 0.000 1.014 190 V HN 0.848 nan 8.190 nan 0.000 0.425 191 A N 4.128 126.956 122.820 0.014 0.000 2.386 191 A HA 0.964 5.284 4.320 0.000 0.000 0.311 191 A C -0.074 177.501 177.584 -0.015 0.000 1.068 191 A CA -0.147 51.921 52.037 0.052 0.000 0.743 191 A CB 1.882 20.997 19.000 0.192 0.000 1.258 191 A HN 1.660 nan 8.150 nan 0.000 0.429 192 G N 0.700 109.392 108.800 -0.181 0.000 2.416 192 G HA2 0.662 4.622 3.960 0.000 0.000 0.324 192 G HA3 0.662 4.622 3.960 0.000 0.000 0.324 192 G C -0.731 173.705 174.900 -0.773 0.000 1.194 192 G CA -0.480 43.840 45.100 -1.300 0.000 0.922 192 G HN 1.002 nan 8.290 nan 0.000 0.467 193 F N 0.545 120.274 119.950 -0.368 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.038 174.969 175.800 0.344 0.000 1.076 193 F CA -1.813 56.272 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 1.964 122.694 120.400 0.550 0.000 2.386 194 D HA 0.202 4.842 4.640 0.000 0.000 0.247 194 D C -0.126 176.419 176.300 0.409 0.000 1.336 194 D CA -0.507 53.722 54.000 0.382 0.000 0.976 194 D CB 0.442 41.380 40.800 0.230 0.000 1.257 194 D HN 0.701 nan 8.370 nan 0.000 0.570 195 Y N 1.506 121.905 120.300 0.164 0.000 2.256 195 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 195 Y C 2.459 178.221 175.900 -0.230 0.000 1.155 195 Y CA 1.079 59.254 58.100 0.126 0.000 1.203 195 Y CB 0.253 38.788 38.460 0.125 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.148 114.396 115.700 -0.259 0.000 2.603 196 S HA -0.097 4.373 4.470 0.000 0.000 0.220 196 S C 1.098 175.428 174.600 -0.451 0.000 0.967 196 S CA 0.195 57.900 58.200 -0.824 0.000 0.920 196 S CB -0.625 62.365 63.200 -0.350 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 1.004 120.162 119.300 -0.236 0.000 4.235 197 C HA -0.134 4.326 4.460 0.000 0.000 0.301 197 C C 1.398 176.259 174.990 -0.214 0.000 1.409 197 C CA 0.157 59.007 59.018 -0.279 0.000 2.024 197 C CB -3.004 24.378 27.740 -0.597 0.000 1.286 197 C HN 2.152 nan 8.230 nan 0.000 0.746 198 A N -0.834 121.904 122.820 -0.137 0.000 2.799 198 A HA -0.292 4.028 4.320 0.000 0.000 0.287 198 A C 1.206 178.739 177.584 -0.086 0.000 1.484 198 A CA 1.436 53.409 52.037 -0.106 0.000 0.813 198 A CB -1.793 17.145 19.000 -0.103 0.000 1.009 198 A HN 1.998 nan 8.150 nan 0.000 0.545 199 I N 0.126 120.647 120.570 -0.082 0.000 2.264 199 I HA -0.171 3.999 4.170 0.000 0.000 0.248 199 I C 1.390 177.509 176.117 0.004 0.000 1.111 199 I CA 2.505 63.792 61.300 -0.022 0.000 1.382 199 I CB -0.218 37.797 38.000 0.024 0.000 1.060 199 I HN 0.515 nan 8.210 nan 0.000 0.418 200 N N 0.516 119.218 118.700 0.002 0.000 2.204 200 N HA 0.321 5.061 4.740 0.000 0.000 0.219 200 N C 0.028 175.525 175.510 -0.021 0.000 1.151 200 N CA 0.395 53.448 53.050 0.006 0.000 0.867 200 N CB 0.362 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 2.086 124.881 122.820 -0.042 0.000 2.316 201 A HA 0.455 4.775 4.320 0.000 0.000 0.284 201 A C -2.162 175.388 177.584 -0.057 0.000 1.115 201 A CA -1.261 50.738 52.037 -0.063 0.000 0.812 201 A CB 0.172 19.115 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 1.463 64.531 63.100 -0.052 0.000 0.762 202 P CB 0.907 32.572 31.700 -0.058 0.000 0.799 203 A N 3.921 126.717 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.818 178.378 177.584 -0.040 0.000 1.351 203 A CA 1.213 53.229 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 -1.796 116.877 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.158 175.313 175.510 -0.066 0.000 1.072 204 N CA 1.351 54.369 53.050 -0.053 0.000 0.710 204 N CB -1.103 37.358 38.487 -0.043 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.065 114.571 114.554 -0.079 0.000 2.881 205 T HA 0.408 4.758 4.350 0.000 0.000 0.290 205 T C -0.569 174.038 174.700 -0.154 0.000 1.000 205 T CA -0.556 61.488 62.100 -0.092 0.000 0.978 205 T CB 2.105 70.929 68.868 -0.073 0.000 0.997 205 T HN 0.076 nan 8.240 nan 0.000 0.443 206 Q N 2.579 122.253 119.800 -0.211 0.000 2.322 206 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 206 Q C -0.684 174.944 176.000 -0.619 0.000 0.985 206 Q CA -0.677 54.880 55.803 -0.409 0.000 0.849 206 Q CB 1.498 29.972 28.738 -0.441 0.000 1.274 206 Q HN 0.557 nan 8.270 nan 0.000 0.449 207 Q N 3.063 122.493 119.800 -0.616 0.000 2.259 207 Q HA 0.569 4.909 4.340 0.000 0.000 0.249 207 Q C -1.579 173.873 176.000 -0.912 0.000 0.914 207 Q CA 0.140 55.599 55.803 -0.574 0.000 0.904 207 Q CB 0.613 29.148 28.738 -0.337 0.000 1.213 207 Q HN 0.631 nan 8.270 nan 0.000 0.428 208 F N 0.856 120.511 119.950 -0.492 0.000 2.620 208 F HA 0.594 5.121 4.527 0.000 0.000 0.320 208 F C -0.229 175.177 175.800 -0.658 0.000 1.069 208 F CA -0.862 56.721 58.000 -0.695 0.000 0.953 208 F CB 2.309 40.581 39.000 -1.213 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.512 120.591 120.200 -0.203 0.000 2.363 209 E HA 0.311 4.661 4.350 0.000 0.000 0.281 209 E C -2.222 174.433 176.600 0.092 0.000 0.953 209 E CA -0.754 55.608 56.400 -0.064 0.000 0.778 209 E CB 1.966 31.617 29.700 -0.082 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.595 122.680 119.070 0.026 0.000 2.840 210 H HA 0.506 5.062 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 -0.325 55.682 56.048 -0.068 0.000 1.288 210 H CB 0.828 30.602 29.762 0.021 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.482 125.722 120.570 -0.551 0.000 2.433 211 I HA 0.415 4.585 4.170 0.000 0.000 0.292 211 I C -0.735 175.037 176.117 -0.575 0.000 1.001 211 I CA -0.985 60.057 61.300 -0.431 0.000 1.119 211 I CB 1.962 39.806 38.000 -0.261 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.770 125.452 119.914 -0.387 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.499 175.554 176.094 -0.068 0.000 1.027 212 V CA -0.697 61.419 62.300 -0.306 0.000 0.855 212 V CB 1.639 33.227 31.823 -0.391 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.746 124.528 119.800 -0.030 0.000 2.340 213 Q HA 0.564 4.904 4.340 0.000 0.000 0.259 213 Q C -0.811 175.263 176.000 0.124 0.000 0.964 213 Q CA -0.448 55.383 55.803 0.047 0.000 0.900 213 Q CB 1.915 30.654 28.738 0.001 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.300 123.625 121.223 0.171 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.376 178.289 176.870 0.073 0.000 1.158 214 L CA -0.447 54.486 54.840 0.155 0.000 0.819 214 L CB 0.371 42.486 42.059 0.093 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.146 121.684 120.500 0.065 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.160 176.486 176.300 0.042 0.000 1.011 215 R CA 0.387 56.522 56.100 0.059 0.000 1.007 215 R CB -0.107 30.247 30.300 0.091 0.000 0.911 215 R HN 0.529 nan 8.270 nan 0.000 0.468 216 R N -0.177 120.329 120.500 0.010 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 -1.013 55.066 56.100 -0.034 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 -0.131 0.000 2.715 217 V HA 0.246 4.366 4.120 0.000 0.000 0.299 217 V C 0.494 176.414 176.094 -0.291 0.000 1.054 217 V CA -0.050 62.121 62.300 -0.214 0.000 1.077 217 V CB 0.814 32.556 31.823 -0.135 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.865 125.768 121.223 -0.533 0.000 2.329 218 L HA 0.654 4.994 4.340 0.000 0.000 0.279 218 L C 0.223 176.883 176.870 -0.349 0.000 1.014 218 L CA -0.352 54.212 54.840 -0.461 0.000 0.814 218 L CB 2.247 43.969 42.059 -0.560 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.029 111.455 114.554 -0.117 0.000 2.930 219 T HA 0.409 4.759 4.350 0.000 0.000 0.290 219 T C 0.366 175.100 174.700 0.057 0.000 1.052 219 T CA 0.027 62.125 62.100 -0.003 0.000 1.017 219 T CB 1.659 70.532 68.868 0.009 0.000 1.137 219 T HN 0.776 nan 8.240 nan 0.000 0.511 220 T N -1.737 112.864 114.554 0.078 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.345 175.097 174.700 0.087 0.000 0.759 220 T CA 0.317 62.462 62.100 0.074 0.000 1.899 220 T CB -2.739 66.166 68.868 0.062 0.000 1.822 220 T HN 1.777 nan 8.240 nan 0.000 0.778 221 A N 0.810 123.701 122.820 0.117 0.000 2.362 221 A HA 0.589 4.909 4.320 0.000 0.000 0.276 221 A C 0.681 178.289 177.584 0.039 0.000 1.153 221 A CA -0.262 51.848 52.037 0.122 0.000 0.813 221 A CB 0.591 19.751 19.000 0.267 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.693 118.278 114.554 0.053 0.000 2.743 222 T HA 0.544 4.894 4.350 0.000 0.000 0.292 222 T C -0.212 174.508 174.700 0.033 0.000 0.972 222 T CA 0.284 62.398 62.100 0.024 0.000 0.967 222 T CB -0.044 68.851 68.868 0.044 0.000 0.926 222 T HN 0.450 nan 8.240 nan 0.000 0.459 223 I N 2.283 122.846 120.570 -0.013 0.000 2.608 223 I HA 0.351 4.521 4.170 0.000 0.000 0.295 223 I C 0.134 176.265 176.117 0.022 0.000 1.049 223 I CA -0.807 60.507 61.300 0.024 0.000 1.063 223 I CB 2.424 40.428 38.000 0.006 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.491 121.085 114.554 0.067 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.639 174.118 174.700 0.094 0.000 0.973 224 T CA -0.359 61.781 62.100 0.067 0.000 0.996 224 T CB 0.951 69.863 68.868 0.073 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.544 126.831 121.223 0.106 0.000 2.356 225 L HA 0.660 5.000 4.340 0.000 0.000 0.277 225 L C -1.537 175.476 176.870 0.239 0.000 0.996 225 L CA -0.743 54.198 54.840 0.167 0.000 0.822 225 L CB 1.231 43.388 42.059 0.163 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.235 127.551 121.223 0.155 0.000 2.388 226 L HA 0.641 4.981 4.340 0.000 0.000 0.264 226 L C -2.372 174.362 176.870 -0.227 0.000 0.998 226 L CA -1.721 53.114 54.840 -0.008 0.000 0.817 226 L CB 2.850 44.888 42.059 -0.036 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.249 nan 4.420 nan 0.000 0.276 227 P C -1.397 175.718 177.300 -0.308 0.000 1.244 227 P CA 0.018 62.727 63.100 -0.652 0.000 0.801 227 P CB 0.855 31.943 31.700 -1.020 0.000 1.006 228 D N -1.675 118.597 120.400 -0.214 0.000 10.699 228 D HA -0.059 4.581 4.640 0.000 0.000 0.332 228 D C -0.854 175.394 176.300 -0.087 0.000 3.140 228 D CA 0.637 54.564 54.000 -0.122 0.000 2.729 228 D CB -1.169 39.572 40.800 -0.099 0.000 1.225 228 D HN 0.525 nan 8.370 nan 0.000 0.945 229 A N 2.064 124.863 122.820 -0.036 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.140 178.697 177.584 -0.045 0.000 1.321 229 A CA -0.473 51.559 52.037 -0.008 0.000 0.804 229 A CB 0.423 19.506 19.000 0.139 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.102 121.265 120.200 -0.061 0.000 2.130 230 E HA -0.250 4.100 4.350 0.000 0.000 0.196 230 E C 1.908 178.461 176.600 -0.077 0.000 0.998 230 E CA 1.441 57.822 56.400 -0.032 0.000 0.806 230 E CB -0.000 29.699 29.700 -0.001 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.294 120.636 120.500 -0.264 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.601 176.294 176.300 -1.012 0.000 1.131 231 R CA 1.102 56.885 56.100 -0.529 0.000 0.982 231 R CB 0.013 29.809 30.300 -0.840 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.876 118.918 119.950 -0.260 0.000 2.855 232 F HA 0.295 4.822 4.527 0.000 0.000 0.317 232 F C 0.666 176.328 175.800 -0.229 0.000 1.169 232 F CA -0.577 57.257 58.000 -0.278 0.000 1.299 232 F CB 1.374 40.353 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.060 115.603 115.700 -0.263 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.134 174.404 174.600 -0.104 0.000 0.994 233 S CA -0.247 57.883 58.200 -0.116 0.000 0.956 233 S CB -0.140 63.057 63.200 -0.005 0.000 0.870 233 S HN 0.324 nan 8.310 nan 0.000 0.494 234 F N 0.164 120.071 119.950 -0.072 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.340 172.370 175.800 -0.151 0.000 1.057 234 F CA -3.689 54.247 58.000 -0.105 0.000 0.957 234 F CB -0.486 38.478 39.000 -0.060 0.000 1.278 234 F HN -0.311 nan 8.300 nan 0.000 0.484 235 P HA 0.275 nan 4.420 nan 0.000 0.264 235 P C -1.075 176.325 177.300 0.167 0.000 1.193 235 P CA 0.011 63.121 63.100 0.016 0.000 0.763 235 P CB 0.509 32.281 31.700 0.121 0.000 0.810 236 R N 1.470 122.025 120.500 0.091 0.000 2.740 236 R HA 0.639 4.979 4.340 0.000 0.000 0.273 236 R C -1.450 174.889 176.300 0.064 0.000 0.998 236 R CA -1.110 55.048 56.100 0.096 0.000 0.900 236 R CB 2.084 32.394 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.067 123.976 119.914 -0.009 0.000 2.378 237 V HA 0.478 4.598 4.120 0.000 0.000 0.288 237 V C -0.316 175.610 176.094 -0.279 0.000 1.016 237 V CA -0.450 61.797 62.300 -0.089 0.000 0.840 237 V CB 1.359 33.174 31.823 -0.013 0.000 0.994 237 V HN 0.533 nan 8.190 nan 0.000 0.431 238 I N 3.914 124.113 120.570 -0.619 0.000 2.693 238 I HA 0.449 4.619 4.170 0.000 0.000 0.303 238 I C 0.150 175.955 176.117 -0.520 0.000 1.025 238 I CA -0.693 60.159 61.300 -0.747 0.000 1.086 238 I CB 2.138 39.241 38.000 -1.495 0.000 1.268 238 I HN 0.524 nan 8.210 nan 0.000 0.440 239 N N 1.978 120.589 118.700 -0.149 0.000 2.525 239 N HA 0.212 4.952 4.740 0.000 0.000 0.271 239 N C -0.324 175.392 175.510 0.344 0.000 1.194 239 N CA -0.423 52.670 53.050 0.072 0.000 0.964 239 N CB 0.767 39.315 38.487 0.101 0.000 1.126 239 N HN 0.667 nan 8.380 nan 0.000 0.452 240 S N 0.607 116.511 115.700 0.339 0.000 2.600 240 S HA 0.224 4.694 4.470 0.000 0.000 0.265 240 S C 1.378 176.240 174.600 0.436 0.000 1.325 240 S CA -0.479 57.968 58.200 0.412 0.000 1.002 240 S CB 1.158 64.458 63.200 0.168 0.000 0.921 240 S HN 0.669 nan 8.310 nan 0.000 0.554 241 A N 1.329 124.411 122.820 0.436 0.000 1.948 241 A HA -0.180 4.140 4.320 0.000 0.000 0.220 241 A C 1.718 179.368 177.584 0.110 0.000 1.177 241 A CA 1.885 54.039 52.037 0.195 0.000 0.636 241 A CB -1.114 17.953 19.000 0.112 0.000 0.815 241 A HN 0.980 nan 8.150 nan 0.000 0.449 242 D N -2.259 118.216 120.400 0.125 0.000 2.340 242 D HA 0.254 4.894 4.640 0.000 0.000 0.220 242 D C 1.211 177.562 176.300 0.083 0.000 1.039 242 D CA 0.937 54.988 54.000 0.085 0.000 0.866 242 D CB -0.724 40.123 40.800 0.078 0.000 0.913 242 D HN 0.826 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 1.200 176.147 174.900 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 -1.559 121.310 122.820 0.082 0.000 2.067 244 A HA 0.550 4.870 4.320 0.000 0.000 0.217 244 A C 1.360 178.984 177.584 0.066 0.000 1.156 244 A CA 2.530 54.609 52.037 0.069 0.000 0.683 244 A CB 0.107 19.149 19.000 0.071 0.000 0.808 244 A HN 1.450 nan 8.150 nan 0.000 0.455 245 T N -2.361 112.236 114.554 0.073 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.273 173.455 174.700 0.047 0.000 1.312 245 T CA 0.275 62.408 62.100 0.055 0.000 1.023 245 T CB 1.214 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 0.602 115.173 114.554 0.028 0.000 2.893 246 T HA 0.751 5.101 4.350 0.000 0.000 0.293 246 T C -0.875 173.853 174.700 0.048 0.000 1.027 246 T CA -0.896 61.206 62.100 0.005 0.000 0.988 246 T CB 1.190 70.039 68.868 -0.031 0.000 1.043 246 T HN 0.748 nan 8.240 nan 0.000 0.461 247 W N 1.821 123.017 121.300 -0.174 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.721 174.861 176.519 0.105 0.000 1.100 247 W CA -1.803 55.488 57.345 -0.091 0.000 1.195 247 W CB 0.543 29.860 29.460 -0.238 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.571 123.046 120.300 0.291 0.000 2.341 248 Y HA 0.526 5.076 4.550 0.000 0.000 0.337 248 Y C -1.765 174.389 175.900 0.423 0.000 1.014 248 Y CA -2.664 55.562 58.100 0.210 0.000 1.111 248 Y CB 0.964 39.541 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.095 126.839 119.950 -0.343 0.000 2.427 249 F HA 0.424 4.951 4.527 0.000 0.000 0.348 249 F C -1.060 174.360 175.800 -0.632 0.000 1.125 249 F CA -1.295 56.511 58.000 -0.324 0.000 0.989 249 F CB 0.935 39.726 39.000 -0.348 0.000 1.165 249 F HN 0.587 nan 8.300 nan 0.000 0.442 250 N N 7.720 125.943 118.700 -0.795 0.000 2.844 250 N HA 0.418 5.158 4.740 0.000 0.000 0.268 250 N C -3.085 171.927 175.510 -0.831 0.000 1.574 250 N CA -2.252 50.233 53.050 -0.942 0.000 0.838 250 N CB 0.943 38.795 38.487 -1.059 0.000 1.177 250 N HN 0.123 nan 8.380 nan 0.000 0.495 251 P HA 0.083 nan 4.420 nan 0.000 0.271 251 P C -0.854 176.287 177.300 -0.265 0.000 1.218 251 P CA -0.290 62.427 63.100 -0.638 0.000 0.780 251 P CB 1.441 32.713 31.700 -0.714 0.000 0.901 252 V N 4.257 124.120 119.914 -0.084 0.000 2.577 252 V HA 0.398 4.518 4.120 0.000 0.000 0.303 252 V C -0.927 175.213 176.094 0.077 0.000 1.042 252 V CA -0.953 61.362 62.300 0.024 0.000 0.872 252 V CB 1.332 33.211 31.823 0.093 0.000 0.998 252 V HN 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.268 127.871 120.570 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 -0.325 61.012 61.300 0.062 0.000 1.265 253 I CB 1.339 39.357 38.000 0.030 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.452 126.722 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.189 177.094 176.870 0.059 0.000 1.012 254 L CA -0.784 54.098 54.840 0.070 0.000 0.820 254 L CB 1.297 43.398 42.059 0.069 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.068 121.598 120.500 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 -0.475 29.851 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 -1.173 176.264 177.300 0.228 0.000 1.220 256 P CA -0.201 63.022 63.100 0.205 0.000 0.768 256 P CB 0.818 32.619 31.700 0.169 0.000 0.848 257 N N 3.380 122.216 118.700 0.226 0.000 2.456 257 N HA 0.123 4.863 4.740 0.000 0.000 0.288 257 N C 0.026 175.639 175.510 0.171 0.000 1.059 257 N CA -0.259 52.894 53.050 0.170 0.000 0.946 257 N CB 0.040 38.597 38.487 0.118 0.000 1.150 257 N HN 0.219 nan 8.380 nan 0.000 0.479 258 N N 0.986 119.765 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.134 174.454 175.510 0.131 0.000 1.031 258 N CA 0.408 53.518 53.050 0.100 0.000 0.720 258 N CB -1.259 37.266 38.487 0.062 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.595 120.608 119.914 0.165 0.000 2.585 259 V HA 0.033 4.153 4.120 0.000 0.000 0.296 259 V C 0.856 177.005 176.094 0.092 0.000 1.035 259 V CA 0.557 62.971 62.300 0.189 0.000 1.084 259 V CB 0.908 32.870 31.823 0.232 0.000 0.953 259 V HN 0.161 nan 8.190 nan 0.000 0.483 260 E N 3.538 123.801 120.200 0.105 0.000 2.274 260 E HA 0.462 4.812 4.350 0.000 0.000 0.269 260 E C -1.559 175.065 176.600 0.040 0.000 0.891 260 E CA -0.540 55.891 56.400 0.053 0.000 0.784 260 E CB 2.469 32.186 29.700 0.029 0.000 1.225 260 E HN 0.423 nan 8.360 nan 0.000 0.412 261 V N 3.106 123.035 119.914 0.026 0.000 2.398 261 V HA 0.302 4.422 4.120 0.000 0.000 0.286 261 V C -0.263 175.743 176.094 -0.146 0.000 1.026 261 V CA -0.550 61.704 62.300 -0.076 0.000 0.868 261 V CB 1.568 33.367 31.823 -0.040 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.907 123.932 120.200 -0.292 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.643 174.687 176.600 -0.450 0.000 0.883 262 E CA -0.495 55.764 56.400 -0.236 0.000 0.761 262 E CB 2.341 31.971 29.700 -0.118 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.024 122.942 119.950 -0.053 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.470 175.363 175.800 0.054 0.000 1.117 263 F CA -0.728 57.221 58.000 -0.085 0.000 1.071 263 F CB 0.534 39.369 39.000 -0.275 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.100 125.452 121.223 0.215 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.270 264 L C -0.968 176.030 176.870 0.213 0.000 1.018 264 L CA -0.889 54.052 54.840 0.167 0.000 0.811 264 L CB 1.637 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 2.813 124.121 121.223 0.143 0.000 2.404 265 L HA 0.536 4.876 4.340 0.000 0.000 0.272 265 L C -0.435 176.472 176.870 0.063 0.000 0.980 265 L CA -0.027 54.880 54.840 0.112 0.000 0.836 265 L CB 0.962 43.085 42.059 0.106 0.000 1.238 265 L HN 0.605 nan 8.230 nan 0.000 0.408 266 N N 4.238 122.965 118.700 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 1.336 54.400 53.050 0.024 0.000 0.714 266 N CB -1.257 37.240 38.487 0.016 0.000 0.959 266 N HN 1.297 nan 8.380 nan 0.000 0.544 267 G N -1.694 107.121 108.800 0.024 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.139 174.769 174.900 0.015 0.000 0.988 267 G CA 0.497 45.605 45.100 0.013 0.000 0.625 267 G HN 0.438 nan 8.290 nan 0.000 0.527 268 Q N 0.198 120.013 119.800 0.027 0.000 2.241 268 Q HA 0.586 4.926 4.340 0.000 0.000 0.254 268 Q C 0.642 176.666 176.000 0.040 0.000 0.917 268 Q CA -0.613 55.205 55.803 0.025 0.000 0.919 268 Q CB 1.535 30.288 28.738 0.026 0.000 1.237 268 Q HN 0.498 nan 8.270 nan 0.000 0.434 269 I N 3.534 124.119 120.570 0.025 0.000 2.517 269 I HA -0.075 4.095 4.170 0.000 0.000 0.285 269 I C 1.045 177.187 176.117 0.042 0.000 1.106 269 I CA -0.027 61.291 61.300 0.029 0.000 1.402 269 I CB 0.442 38.441 38.000 -0.002 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.950 125.570 120.570 0.083 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.433 176.581 176.117 0.053 0.000 1.131 270 I CA 0.668 62.018 61.300 0.083 0.000 1.453 270 I CB -0.609 37.475 38.000 0.140 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.431 118.322 118.700 0.088 0.000 2.225 271 N HA 0.433 5.173 4.740 0.000 0.000 0.298 271 N C -0.716 174.772 175.510 -0.036 0.000 1.076 271 N CA -0.197 52.847 53.050 -0.010 0.000 0.792 271 N CB 2.645 41.178 38.487 0.077 0.000 1.498 271 N HN -0.123 nan 8.380 nan 0.000 0.474 272 T N 1.028 115.385 114.554 -0.327 0.000 2.952 272 T HA 0.551 4.901 4.350 0.000 0.000 0.305 272 T C -1.992 172.384 174.700 -0.540 0.000 1.064 272 T CA -0.373 61.571 62.100 -0.259 0.000 1.008 272 T CB 0.367 69.153 68.868 -0.136 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.482 122.804 120.300 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 -1.021 57.080 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 2.301 122.139 119.800 0.064 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.120 176.075 176.000 -0.075 0.000 0.993 274 Q CA 0.106 55.907 55.803 -0.003 0.000 0.854 274 Q CB 1.535 30.269 28.738 -0.006 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.151 125.870 122.820 -0.168 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.116 177.299 177.584 -0.668 0.000 1.495 275 A CA 1.327 53.118 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 -0.341 119.824 120.500 -0.559 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.677 175.318 176.300 -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 3.100 123.056 119.950 0.009 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.422 177.212 175.800 -0.017 0.000 1.090 277 F CA 0.505 58.502 58.000 -0.004 0.000 1.065 277 F CB 2.039 41.042 39.000 0.006 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.925 109.825 108.800 0.166 0.000 2.358 278 G HA2 -0.077 3.883 3.960 0.000 0.000 0.198 278 G HA3 -0.077 3.883 3.960 0.000 0.000 0.198 278 G C -1.055 173.857 174.900 0.020 0.000 1.220 278 G CA -0.918 44.228 45.100 0.076 0.000 1.187 278 G HN 0.614 nan 8.290 nan 0.000 0.544 279 T N 1.873 116.419 114.554 -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 0.480 62.553 62.100 -0.045 0.000 1.002 279 T CB 0.462 69.319 68.868 -0.017 0.000 0.919 279 T HN 1.077 nan 8.240 nan 0.000 0.468 280 I N 0.327 120.773 120.570 -0.206 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.240 174.706 176.117 -0.286 0.000 1.101 280 I CA -1.491 59.564 61.300 -0.409 0.000 1.031 280 I CB 1.884 39.333 38.000 -0.918 0.000 1.231 280 I HN 0.270 nan 8.210 nan 0.000 0.427 281 I N 3.597 124.045 120.570 -0.203 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.264 176.294 176.117 -0.144 0.000 0.987 281 I CA -0.617 60.618 61.300 -0.108 0.000 1.185 281 I CB 1.463 39.460 38.000 -0.006 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.964 129.596 122.820 -0.315 0.000 2.293 282 A HA 0.491 4.811 4.320 0.000 0.000 0.312 282 A C 1.002 178.569 177.584 -0.028 0.000 1.309 282 A CA -0.731 51.006 52.037 -0.500 0.000 0.839 282 A CB 0.476 18.582 19.000 -1.490 0.000 1.155 282 A HN 0.817 nan 8.150 nan 0.000 0.501 283 R N 1.822 122.355 120.500 0.055 0.000 2.240 283 R HA 0.127 4.467 4.340 0.000 0.000 0.203 283 R C 0.142 176.531 176.300 0.149 0.000 1.011 283 R CA 1.179 57.339 56.100 0.100 0.000 1.007 283 R CB 0.143 30.483 30.300 0.067 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.074 118.777 118.700 0.250 0.000 3.063 284 N HA 0.187 4.927 4.740 0.000 0.000 0.242 284 N C -1.833 173.862 175.510 0.309 0.000 1.146 284 N CA -0.764 52.393 53.050 0.179 0.000 0.974 284 N CB 0.963 39.509 38.487 0.099 0.000 1.584 284 N HN 0.177 nan 8.380 nan 0.000 0.636 285 F N 1.469 121.469 119.950 0.083 0.000 2.678 285 F HA 0.499 5.026 4.527 0.000 0.000 0.308 285 F C -0.884 174.984 175.800 0.113 0.000 1.118 285 F CA -0.830 57.249 58.000 0.131 0.000 0.959 285 F CB 1.043 40.198 39.000 0.258 0.000 1.305 285 F HN 0.146 nan 8.300 nan 0.000 0.443 286 D N -1.098 119.387 120.400 0.141 0.000 2.500 286 D HA 0.286 4.926 4.640 0.000 0.000 0.217 286 D C -0.309 176.103 176.300 0.187 0.000 1.159 286 D CA -0.045 53.986 54.000 0.051 0.000 0.828 286 D CB 0.900 41.713 40.800 0.022 0.000 1.039 286 D HN 0.528 nan 8.370 nan 0.000 0.512 287 T N 0.316 115.078 114.554 0.348 0.000 2.982 287 T HA 0.525 4.875 4.350 0.000 0.000 0.321 287 T C -0.833 174.022 174.700 0.259 0.000 1.229 287 T CA -0.576 61.675 62.100 0.250 0.000 1.044 287 T CB 1.942 70.874 68.868 0.106 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.177 122.808 120.570 0.103 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.066 175.939 176.117 -0.186 0.000 1.014 288 I CA -0.882 60.332 61.300 -0.142 0.000 1.093 288 I CB 2.023 39.962 38.000 -0.102 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.559 126.912 120.500 -0.244 0.000 2.476 289 R HA 0.611 4.951 4.340 0.000 0.000 0.305 289 R C -2.069 174.159 176.300 -0.121 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.158 0.000 0.867 289 R CB 1.346 31.574 30.300 -0.121 0.000 1.176 289 R HN 0.496 nan 8.270 nan 0.000 0.447 290 L N 2.901 124.120 121.223 -0.006 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.397 176.634 176.870 0.268 0.000 1.022 290 L CA -0.196 54.720 54.840 0.126 0.000 0.814 290 L CB 1.983 44.153 42.059 0.186 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.646 119.491 115.700 0.242 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.764 174.040 174.600 0.339 0.000 1.091 291 S CA -0.555 57.751 58.200 0.175 0.000 1.057 291 S CB 1.142 64.367 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 -1.055 174.870 175.800 0.208 0.000 1.129 292 F CA -1.211 56.881 58.000 0.153 0.000 0.948 292 F CB 1.155 40.255 39.000 0.167 0.000 1.315 292 F HN 0.364 nan 8.300 nan 0.000 0.447 293 Q N 1.464 121.426 119.800 0.269 0.000 2.451 293 Q HA 0.681 5.021 4.340 0.000 0.000 0.281 293 Q C -1.934 174.229 176.000 0.273 0.000 1.099 293 Q CA -1.345 54.549 55.803 0.152 0.000 0.806 293 Q CB 3.348 32.105 28.738 0.032 0.000 1.419 293 Q HN 0.757 nan 8.270 nan 0.000 0.427 294 L N 1.521 122.875 121.223 0.218 0.000 2.305 294 L HA 0.594 4.934 4.340 0.000 0.000 0.284 294 L C -1.349 175.555 176.870 0.057 0.000 1.013 294 L CA -0.149 54.816 54.840 0.207 0.000 0.819 294 L CB 1.349 43.593 42.059 0.309 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.367 124.989 119.600 0.036 0.000 2.167 295 M HA 0.463 4.943 4.480 0.000 0.000 0.333 295 M C -0.407 175.866 176.300 -0.046 0.000 1.030 295 M CA -0.715 54.580 55.300 -0.010 0.000 0.963 295 M CB 1.144 33.749 32.600 0.008 0.000 1.589 295 M HN 0.800 nan 8.290 nan 0.000 0.431 296 R N 5.849 126.300 120.500 -0.083 0.000 2.502 296 R HA 0.203 4.543 4.340 0.000 0.000 0.292 296 R C -2.394 173.861 176.300 -0.075 0.000 0.998 296 R CA -0.907 55.113 56.100 -0.133 0.000 1.056 296 R CB 0.148 30.372 30.300 -0.126 0.000 0.939 296 R HN 0.378 nan 8.270 nan 0.000 0.411 297 P HA 0.004 nan 4.420 nan 0.000 0.262 297 P C -2.035 175.270 177.300 0.008 0.000 1.199 297 P CA -0.897 62.199 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 1.379 64.488 63.100 0.015 0.000 0.800 298 P CB 0.509 32.216 31.700 0.012 0.000 0.787 299 N N 0.296 119.015 118.700 0.032 0.000 2.346 299 N HA 0.399 5.139 4.740 0.000 0.000 0.289 299 N C -0.530 175.009 175.510 0.047 0.000 1.027 299 N CA -0.279 52.792 53.050 0.036 0.000 0.864 299 N CB 1.901 40.405 38.487 0.029 0.000 1.370 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 M N 0.955 120.587 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.358 176.683 176.300 0.043 0.000 1.065 300 M CA -0.823 54.516 55.300 0.064 0.000 0.916 300 M CB 2.230 34.891 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.726 113.847 114.554 0.031 0.000 2.813 301 T HA 0.243 4.593 4.350 0.000 0.000 0.297 301 T C -2.112 172.592 174.700 0.006 0.000 1.036 301 T CA -1.198 60.911 62.100 0.015 0.000 1.044 301 T CB 0.290 69.162 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.140 nan 4.420 nan 0.000 0.216 302 P C 1.760 179.038 177.300 -0.037 0.000 1.157 302 P CA 1.822 64.915 63.100 -0.012 0.000 0.880 302 P CB -0.380 31.313 31.700 -0.011 0.000 0.791 303 A N -0.938 121.853 122.820 -0.048 0.000 1.940 303 A HA -0.179 4.141 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 1.998 53.984 52.037 -0.086 0.000 0.631 303 A CB -1.658 17.297 19.000 -0.073 0.000 0.814 303 A HN 0.067 nan 8.150 nan 0.000 0.446 304 V N -0.468 119.394 119.914 -0.085 0.000 2.346 304 V HA -0.142 3.978 4.120 0.000 0.000 0.244 304 V C 3.040 179.073 176.094 -0.101 0.000 1.037 304 V CA 1.624 63.871 62.300 -0.088 0.000 1.029 304 V CB -1.244 30.607 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.369 123.184 122.820 -0.009 0.000 1.948 305 A HA -0.212 4.108 4.320 0.000 0.000 0.220 305 A C 2.366 179.931 177.584 -0.032 0.000 1.177 305 A CA 2.246 54.304 52.037 0.035 0.000 0.636 305 A CB -0.792 18.231 19.000 0.039 0.000 0.815 305 A HN 0.608 nan 8.150 nan 0.000 0.449 306 A N -0.623 122.137 122.820 -0.100 0.000 2.070 306 A HA 0.059 4.379 4.320 0.000 0.000 0.220 306 A C 2.022 179.482 177.584 -0.206 0.000 1.159 306 A CA 1.368 53.337 52.037 -0.113 0.000 0.656 306 A CB -0.491 18.441 19.000 -0.113 0.000 0.800 306 A HN 0.510 nan 8.150 nan 0.000 0.453 307 L N -2.396 118.545 121.223 -0.471 0.000 2.270 307 L HA 0.107 4.447 4.340 0.000 0.000 0.210 307 L C 0.059 176.555 176.870 -0.622 0.000 1.104 307 L CA 0.365 54.744 54.840 -0.768 0.000 0.804 307 L CB -0.105 41.099 42.059 -1.424 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.483 121.471 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.948 173.924 175.800 0.120 0.000 1.150 308 F CA -2.258 55.793 58.000 0.085 0.000 1.220 308 F CB 0.212 39.230 39.000 0.031 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.166 nan 4.420 nan 0.000 0.274 309 P C -0.303 177.194 177.300 0.328 0.000 1.256 309 P CA -0.194 63.069 63.100 0.272 0.000 0.795 309 P CB 1.313 33.164 31.700 0.252 0.000 1.038 310 N N -0.805 118.035 118.700 0.233 0.000 2.457 310 N HA 0.121 4.861 4.740 0.000 0.000 0.180 310 N C 0.476 176.141 175.510 0.257 0.000 1.050 310 N CA 0.369 53.551 53.050 0.220 0.000 0.906 310 N CB 0.043 38.611 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.018 122.964 122.820 0.210 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.700 176.781 177.584 -0.172 0.000 1.098 311 A CA -0.754 51.316 52.037 0.055 0.000 0.737 311 A CB 1.196 20.205 19.000 0.014 0.000 1.312 311 A HN 0.034 nan 8.150 nan 0.000 0.414 312 Q N 1.255 120.713 119.800 -0.569 0.000 2.524 312 Q HA 0.288 4.628 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 54.180 55.803 -0.789 0.000 0.945 312 Q CB -0.021 28.313 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 0.006 0.000 1.216 313 P CA 0.355 63.384 63.100 -0.118 0.000 0.771 313 P CB 0.322 32.029 31.700 0.012 0.000 0.864 314 F N 1.517 121.590 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.576 177.509 175.800 0.222 0.000 1.122 314 F CA -0.407 57.743 58.000 0.249 0.000 1.139 314 F CB 1.087 40.291 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.470 121.798 120.200 0.213 0.000 2.415 315 E HA 0.047 4.397 4.350 0.000 0.000 0.197 315 E C -0.112 176.026 176.600 -0.770 0.000 1.007 315 E CA 0.277 56.575 56.400 -0.170 0.000 0.890 315 E CB 0.475 30.068 29.700 -0.179 0.000 0.891 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.487 119.387 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.847 174.358 175.328 -0.205 0.000 1.019 316 H CA -0.434 55.382 56.048 -0.386 0.000 1.213 316 H CB 0.762 30.360 29.762 -0.273 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.223 120.224 119.070 -0.114 0.000 2.641 317 H HA 0.372 4.928 4.556 0.000 0.000 0.295 317 H C 0.246 175.642 175.328 0.113 0.000 1.070 317 H CA -0.833 55.150 56.048 -0.108 0.000 1.257 317 H CB 0.883 30.325 29.762 -0.534 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.915 126.932 122.820 0.329 0.000 2.566 318 A HA 0.182 4.502 4.320 0.000 0.000 0.245 318 A C 0.148 177.905 177.584 0.288 0.000 1.056 318 A CA 0.285 52.462 52.037 0.232 0.000 0.757 318 A CB -0.084 18.924 19.000 0.014 0.000 0.979 318 A HN 0.708 nan 8.150 nan 0.000 0.508 319 T N 2.011 116.706 114.554 0.235 0.000 2.916 319 T HA 0.572 4.922 4.350 0.000 0.000 0.298 319 T C -0.389 174.415 174.700 0.172 0.000 1.031 319 T CA -0.179 62.076 62.100 0.259 0.000 0.993 319 T CB 1.444 70.492 68.868 0.300 0.000 1.045 319 T HN 1.354 nan 8.240 nan 0.000 0.454 320 V N 0.023 120.031 119.914 0.158 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.028 176.097 176.094 0.051 0.000 1.072 320 V CA -0.599 61.787 62.300 0.143 0.000 0.937 320 V CB 1.602 33.593 31.823 0.280 0.000 1.013 320 V HN 1.129 nan 8.190 nan 0.000 0.430 321 G N 1.943 110.681 108.800 -0.102 0.000 2.687 321 G HA2 0.772 4.732 3.960 0.000 0.000 0.291 321 G HA3 0.772 4.732 3.960 0.000 0.000 0.291 321 G C -1.897 172.772 174.900 -0.385 0.000 1.420 321 G CA -0.921 44.000 45.100 -0.299 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.522 120.470 121.223 -0.385 0.000 2.424 322 L HA 0.705 5.045 4.340 0.000 0.000 0.258 322 L C -0.668 176.137 176.870 -0.108 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 2.681 117.212 114.554 -0.038 0.000 2.879 323 T HA 0.601 4.951 4.350 0.000 0.000 0.290 323 T C -1.139 173.598 174.700 0.062 0.000 0.993 323 T CA -0.343 61.765 62.100 0.014 0.000 0.975 323 T CB 1.777 70.648 68.868 0.004 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.918 125.198 121.223 0.094 0.000 2.381 324 L HA 0.707 5.047 4.340 0.000 0.000 0.274 324 L C -1.027 175.950 176.870 0.178 0.000 0.988 324 L CA -0.671 54.253 54.840 0.141 0.000 0.824 324 L CB 1.160 43.311 42.059 0.153 0.000 1.263 324 L HN 0.530 nan 8.230 nan 0.000 0.410 325 R N 5.947 126.549 120.500 0.171 0.000 2.513 325 R HA 0.514 4.854 4.340 0.000 0.000 0.301 325 R C -1.148 175.258 176.300 0.177 0.000 0.968 325 R CA -0.753 55.454 56.100 0.180 0.000 0.872 325 R CB 2.270 32.648 30.300 0.130 0.000 1.177 325 R HN 0.598 nan 8.270 nan 0.000 0.444 326 I N 3.802 124.492 120.570 0.200 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.234 177.426 176.117 0.124 0.000 1.098 326 I CA -0.137 61.264 61.300 0.170 0.000 1.277 326 I CB 0.865 38.974 38.000 0.181 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.741 124.018 120.200 0.128 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.599 177.323 176.600 0.208 0.000 0.987 327 E CA 0.857 57.353 56.400 0.160 0.000 0.799 327 E CB 0.076 29.871 29.700 0.159 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.204 114.600 115.700 0.173 0.000 2.570 328 S HA 0.810 5.280 4.470 0.000 0.000 0.270 328 S C -0.802 173.890 174.600 0.153 0.000 1.149 328 S CA -0.393 57.921 58.200 0.191 0.000 0.837 328 S CB 2.630 65.938 63.200 0.181 0.000 1.124 328 S HN 0.276 nan 8.310 nan 0.000 0.465 329 A N 0.516 123.440 122.820 0.173 0.000 2.566 329 A HA 0.749 5.069 4.320 0.000 0.000 0.290 329 A C -1.707 175.986 177.584 0.181 0.000 1.071 329 A CA -0.697 51.416 52.037 0.127 0.000 0.658 329 A CB 0.795 19.827 19.000 0.054 0.000 1.285 329 A HN 1.351 nan 8.150 nan 0.000 0.427 330 V N -0.270 119.718 119.914 0.123 0.000 2.628 330 V HA 0.662 4.782 4.120 0.000 0.000 0.306 330 V C -0.348 175.777 176.094 0.052 0.000 1.045 330 V CA -0.465 61.950 62.300 0.191 0.000 0.905 330 V CB 1.369 33.285 31.823 0.156 0.000 0.997 330 V HN 1.260 nan 8.190 nan 0.000 0.436 331 C N 2.890 122.246 119.300 0.093 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.361 176.454 174.990 0.171 0.000 1.191 331 C CA -0.354 58.646 59.018 -0.030 0.000 1.517 331 C CB 1.736 29.296 27.740 -0.301 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.160 121.419 120.200 0.099 0.000 2.358 332 E HA 0.044 4.394 4.350 0.000 0.000 0.195 332 E C 0.302 177.000 176.600 0.163 0.000 1.010 332 E CA 0.582 57.076 56.400 0.156 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 0.163 115.890 115.700 0.045 0.000 2.549 333 S HA 0.282 4.752 4.470 0.000 0.000 0.297 333 S C -0.369 174.167 174.600 -0.107 0.000 1.115 333 S CA -0.927 57.263 58.200 -0.017 0.000 1.059 333 S CB 1.938 65.131 63.200 -0.013 0.000 1.046 333 S HN 0.167 nan 8.310 nan 0.000 0.506 334 V N 1.902 121.713 119.914 -0.173 0.000 2.843 334 V HA 0.546 4.666 4.120 0.000 0.000 0.305 334 V C -0.400 175.800 176.094 0.178 0.000 1.065 334 V CA -0.021 62.197 62.300 -0.136 0.000 1.116 334 V CB -0.431 31.358 31.823 -0.058 0.000 0.968 334 V HN 0.724 nan 8.190 nan 0.000 0.487 335 L N 2.454 123.882 121.223 0.341 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.163 177.177 176.870 0.240 0.000 1.026 335 L CA -0.740 54.266 54.840 0.277 0.000 0.842 335 L CB 2.083 44.128 42.059 -0.023 0.000 1.444 335 L HN 0.953 nan 8.230 nan 0.000 0.409 336 A N 0.609 123.197 122.820 -0.388 0.000 2.322 336 A HA 0.640 4.960 4.320 0.000 0.000 0.269 336 A C -0.986 176.470 177.584 -0.213 0.000 1.094 336 A CA -0.080 51.646 52.037 -0.519 0.000 0.807 336 A CB 0.482 18.690 19.000 -1.320 0.000 1.047 336 A HN 0.780 nan 8.150 nan 0.000 0.487 337 D N -1.021 119.318 120.400 -0.101 0.000 2.812 337 D HA 0.492 5.132 4.640 0.000 0.000 0.318 337 D C 0.174 176.428 176.300 -0.078 0.000 1.234 337 D CA 0.159 54.157 54.000 -0.003 0.000 0.989 337 D CB 0.970 41.918 40.800 0.247 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.673 122.101 122.820 -0.076 0.000 2.251 338 A HA 0.285 4.605 4.320 0.000 0.000 0.209 338 A C 1.273 178.843 177.584 -0.023 0.000 1.187 338 A CA 0.748 52.730 52.037 -0.093 0.000 0.823 338 A CB -0.340 18.547 19.000 -0.188 0.000 0.846 338 A HN 0.360 nan 8.150 nan 0.000 0.486 339 S N -0.849 114.856 115.700 0.009 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.445 175.022 174.600 -0.039 0.000 1.083 339 S CA -0.331 57.886 58.200 0.028 0.000 0.873 339 S CB 0.216 63.477 63.200 0.101 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.953 122.107 120.200 -0.076 0.000 2.354 340 E HA 0.162 4.512 4.350 0.000 0.000 0.269 340 E C 0.438 176.921 176.600 -0.194 0.000 1.036 340 E CA 0.179 56.493 56.400 -0.142 0.000 0.876 340 E CB 0.772 30.372 29.700 -0.166 0.000 1.009 340 E HN 0.360 nan 8.360 nan 0.000 0.416 341 T N -0.149 114.274 114.554 -0.218 0.000 3.086 341 T HA 0.047 4.397 4.350 0.000 0.000 0.250 341 T C 1.396 175.906 174.700 -0.317 0.000 1.074 341 T CA -0.130 61.837 62.100 -0.221 0.000 0.988 341 T CB 0.054 68.826 68.868 -0.160 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.208 120.516 119.600 -0.487 0.000 2.082 342 M HA 0.046 4.526 4.480 0.000 0.000 0.258 342 M C 1.968 177.820 176.300 -0.747 0.000 1.071 342 M CA 1.470 56.319 55.300 -0.751 0.000 1.103 342 M CB -1.016 30.802 32.600 -1.303 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.020 120.776 121.223 -0.778 0.000 2.012 343 L HA -0.149 4.191 4.340 0.000 0.000 0.210 343 L C 2.336 179.113 176.870 -0.156 0.000 1.073 343 L CA 2.321 56.991 54.840 -0.282 0.000 0.748 343 L CB -1.140 40.807 42.059 -0.186 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.587 122.122 122.820 -0.186 0.000 1.933 344 A HA -0.214 4.106 4.320 0.000 0.000 0.218 344 A C 2.124 179.651 177.584 -0.094 0.000 1.175 344 A CA 1.833 53.800 52.037 -0.116 0.000 0.628 344 A CB -0.781 18.150 19.000 -0.115 0.000 0.814 344 A HN 0.648 nan 8.150 nan 0.000 0.444 345 N N 0.170 118.794 118.700 -0.126 0.000 2.080 345 N HA -0.120 4.620 4.740 0.000 0.000 0.189 345 N C 1.821 177.312 175.510 -0.032 0.000 1.036 345 N CA 1.723 54.724 53.050 -0.083 0.000 0.846 345 N CB -0.518 37.903 38.487 -0.110 0.000 1.015 345 N HN 0.267 nan 8.380 nan 0.000 0.423 346 V N 1.400 121.300 119.914 -0.024 0.000 2.295 346 V HA -0.203 3.917 4.120 0.000 0.000 0.246 346 V C 2.280 178.395 176.094 0.035 0.000 1.049 346 V CA 1.841 64.167 62.300 0.043 0.000 1.024 346 V CB -1.025 30.862 31.823 0.107 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.343 114.218 114.554 0.012 0.000 2.746 347 T HA -0.175 4.175 4.350 0.000 0.000 0.267 347 T C 2.131 176.838 174.700 0.013 0.000 1.039 347 T CA 1.832 63.940 62.100 0.013 0.000 1.142 347 T CB -0.263 68.608 68.868 0.005 0.000 0.866 347 T HN 0.482 nan 8.240 nan 0.000 0.444 348 S N 0.775 116.472 115.700 -0.004 0.000 2.368 348 S HA -0.056 4.414 4.470 0.000 0.000 0.224 348 S C 2.333 176.934 174.600 0.001 0.000 1.029 348 S CA 0.690 58.882 58.200 -0.013 0.000 0.988 348 S CB -0.437 62.745 63.200 -0.029 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.014 121.956 119.914 0.046 0.000 2.343 349 V HA -0.166 3.954 4.120 0.000 0.000 0.247 349 V C 2.430 178.628 176.094 0.174 0.000 1.051 349 V CA 1.639 64.018 62.300 0.131 0.000 1.036 349 V CB -0.598 31.323 31.823 0.163 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.413 120.162 120.500 0.125 0.000 2.081 350 R HA -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.429 178.783 176.300 0.089 0.000 1.131 350 R CA 1.689 57.865 56.100 0.128 0.000 0.960 350 R CB -0.323 30.040 30.300 0.105 0.000 0.856 350 R HN 0.606 nan 8.270 nan 0.000 0.436 351 Q N 0.175 119.998 119.800 0.038 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.083 178.054 176.000 -0.048 0.000 0.975 351 Q CA 1.371 57.176 55.803 0.004 0.000 0.836 351 Q CB -0.033 28.699 28.738 -0.011 0.000 0.896 351 Q HN 0.390 nan 8.270 nan 0.000 0.428 352 E N 0.144 120.268 120.200 -0.127 0.000 2.085 352 E HA -0.195 4.155 4.350 0.000 0.000 0.194 352 E C 0.661 177.014 176.600 -0.411 0.000 0.994 352 E CA 1.008 57.219 56.400 -0.315 0.000 0.801 352 E CB 0.054 29.459 29.700 -0.491 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.532 119.781 120.300 0.021 0.000 2.495 353 Y HA 0.369 4.919 4.550 0.000 0.000 0.293 353 Y C 0.702 176.618 175.900 0.027 0.000 1.186 353 Y CA 0.004 58.119 58.100 0.024 0.000 1.266 353 Y CB 0.475 38.951 38.460 0.027 0.000 1.101 353 Y HN 0.122 nan 8.280 nan 0.000 0.517 354 A N 0.541 123.420 122.820 0.098 0.000 2.704 354 A HA -0.230 4.090 4.320 0.000 0.000 0.299 354 A C 0.114 177.757 177.584 0.098 0.000 1.507 354 A CA 0.209 52.293 52.037 0.079 0.000 0.776 354 A CB -2.324 16.714 19.000 0.064 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.538 121.177 120.570 0.116 0.000 2.598 355 I HA 0.151 4.321 4.170 0.000 0.000 0.284 355 I C -1.339 174.830 176.117 0.087 0.000 1.140 355 I CA -1.582 59.782 61.300 0.108 0.000 1.420 355 I CB -0.319 37.756 38.000 0.124 0.000 1.387 355 I HN 0.188 nan 8.210 nan 0.000 0.553 356 P HA 0.094 nan 4.420 nan 0.000 0.269 356 P C -0.342 177.002 177.300 0.074 0.000 1.215 356 P CA -0.416 62.723 63.100 0.064 0.000 0.780 356 P CB 0.466 32.198 31.700 0.053 0.000 0.898 357 V N 1.892 121.847 119.914 0.069 0.000 2.673 357 V HA 0.282 4.402 4.120 0.000 0.000 0.303 357 V C 1.260 177.397 176.094 0.070 0.000 1.046 357 V CA 0.906 63.254 62.300 0.079 0.000 1.126 357 V CB 0.107 31.970 31.823 0.066 0.000 0.934 357 V HN 0.834 nan 8.190 nan 0.000 0.487 358 G N 4.475 113.324 108.800 0.082 0.000 2.795 358 G HA2 0.561 4.521 3.960 0.000 0.000 0.267 358 G HA3 0.561 4.521 3.960 0.000 0.000 0.267 358 G C -1.466 173.449 174.900 0.024 0.000 1.362 358 G CA -0.529 44.601 45.100 0.051 0.000 1.048 358 G HN 0.580 nan 8.290 nan 0.000 0.547 359 P HA 0.082 nan 4.420 nan 0.000 0.240 359 P C 1.224 178.486 177.300 -0.065 0.000 1.190 359 P CA 0.346 63.429 63.100 -0.027 0.000 0.781 359 P CB 0.571 32.251 31.700 -0.033 0.000 0.931 360 V N -0.940 118.894 119.914 -0.133 0.000 2.599 360 V HA 0.115 4.235 4.120 0.000 0.000 0.237 360 V C 1.282 177.263 176.094 -0.189 0.000 1.081 360 V CA 0.605 62.749 62.300 -0.261 0.000 1.107 360 V CB -0.788 30.708 31.823 -0.545 0.000 0.808 360 V HN -0.117 nan 8.190 nan 0.000 0.486 361 F N 2.391 122.365 119.950 0.040 0.000 2.389 361 F HA 0.378 4.905 4.527 0.000 0.000 0.337 361 F C -1.668 174.154 175.800 0.036 0.000 1.112 361 F CA -2.335 55.691 58.000 0.043 0.000 1.192 361 F CB 0.281 39.319 39.000 0.063 0.000 1.185 361 F HN 0.081 nan 8.300 nan 0.000 0.552 362 P HA 0.114 nan 4.420 nan 0.000 0.272 362 P C -2.695 174.681 177.300 0.127 0.000 1.230 362 P CA -1.386 61.795 63.100 0.135 0.000 0.788 362 P CB -0.085 31.668 31.700 0.089 0.000 0.949 363 P HA 0.013 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 1.488 64.636 63.100 0.079 0.000 0.761 363 P CB -0.297 31.438 31.700 0.059 0.000 0.795 364 G N 3.818 112.661 108.800 0.072 0.000 2.166 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 364 G C 0.616 175.552 174.900 0.059 0.000 0.986 364 G CA 0.132 45.268 45.100 0.059 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.790 118.848 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.514 176.864 176.300 0.084 0.000 0.487 365 M CA 0.883 56.199 55.300 0.026 0.000 0.553 365 M CB -2.556 30.030 32.600 -0.023 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.061 119.811 118.700 0.084 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.101 176.683 175.510 0.120 0.000 1.310 366 N CA 0.494 53.603 53.050 0.099 0.000 0.877 366 N CB 0.227 38.752 38.487 0.064 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.208 125.503 121.300 -0.008 0.000 2.355 367 W HA -0.201 4.459 4.660 0.000 0.000 0.309 367 W C 1.398 177.915 176.519 -0.004 0.000 1.206 367 W CA 1.271 58.604 57.345 -0.019 0.000 1.284 367 W CB -0.275 29.181 29.460 -0.006 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.198 115.750 114.554 -0.004 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 2.168 64.225 62.100 -0.071 0.000 1.151 368 T CB -0.585 68.343 68.868 0.100 0.000 0.862 368 T HN 0.073 nan 8.240 nan 0.000 0.438 369 D N 0.732 121.079 120.400 -0.088 0.000 2.117 369 D HA -0.015 4.625 4.640 0.000 0.000 0.197 369 D C 2.098 178.308 176.300 -0.150 0.000 0.987 369 D CA 0.548 54.505 54.000 -0.073 0.000 0.829 369 D CB -0.496 40.297 40.800 -0.010 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.098 121.167 121.223 -0.257 0.000 1.994 370 L HA -0.165 4.175 4.340 0.000 0.000 0.208 370 L C 2.266 178.794 176.870 -0.571 0.000 1.071 370 L CA 0.863 55.491 54.840 -0.354 0.000 0.745 370 L CB -0.108 41.697 42.059 -0.422 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.823 119.177 120.570 -0.950 0.000 2.493 371 I HA -0.237 3.933 4.170 0.000 0.000 0.254 371 I C 2.208 178.140 176.117 -0.309 0.000 1.160 371 I CA 1.539 62.345 61.300 -0.823 0.000 1.445 371 I CB -0.237 37.165 38.000 -0.997 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.260 115.682 114.554 -0.220 0.000 2.777 372 T HA -0.038 4.312 4.350 0.000 0.000 0.266 372 T C 0.905 175.586 174.700 -0.031 0.000 1.040 372 T CA 1.190 63.244 62.100 -0.077 0.000 1.141 372 T CB -0.191 68.653 68.868 -0.041 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.835 119.516 118.700 -0.031 0.000 2.886 373 N HA 0.143 4.883 4.740 0.000 0.000 0.285 373 N C -1.346 174.211 175.510 0.077 0.000 1.706 373 N CA -0.154 52.907 53.050 0.018 0.000 0.904 373 N CB 0.325 38.818 38.487 0.011 0.000 1.224 373 N HN 0.486 nan 8.380 nan 0.000 0.488 374 Y N 2.220 122.463 120.300 -0.095 0.000 2.623 374 Y HA -0.012 4.538 4.550 0.000 0.000 0.341 374 Y C 0.915 176.778 175.900 -0.062 0.000 1.292 374 Y CA -0.641 57.402 58.100 -0.095 0.000 1.840 374 Y CB -0.010 38.376 38.460 -0.123 0.000 1.865 374 Y HN 0.222 nan 8.280 nan 0.000 0.440 375 S N 2.680 118.413 115.700 0.055 0.000 2.589 375 S HA 0.139 4.609 4.470 0.000 0.000 0.265 375 S C -1.822 172.693 174.600 -0.140 0.000 1.342 375 S CA -1.198 56.972 58.200 -0.050 0.000 1.005 375 S CB 1.238 64.424 63.200 -0.024 0.000 0.909 375 S HN 0.392 nan 8.310 nan 0.000 0.555 376 P HA -0.080 nan 4.420 nan 0.000 0.215 376 P C 1.845 179.072 177.300 -0.122 0.000 1.153 376 P CA 1.396 64.402 63.100 -0.157 0.000 0.853 376 P CB -0.121 31.511 31.700 -0.113 0.000 0.788 377 S N -0.802 114.844 115.700 -0.090 0.000 2.356 377 S HA -0.178 4.292 4.470 0.000 0.000 0.223 377 S C 1.995 176.541 174.600 -0.089 0.000 1.032 377 S CA 1.108 59.256 58.200 -0.088 0.000 1.005 377 S CB -0.543 62.602 63.200 -0.092 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.760 121.235 120.500 -0.043 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 0.227 0.000 1.127 378 R CA 1.536 57.686 56.100 0.084 0.000 0.968 378 R CB -0.650 29.801 30.300 0.252 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.006 121.228 120.200 0.036 0.000 2.072 379 E HA -0.178 4.172 4.350 0.000 0.000 0.191 379 E C 1.117 177.721 176.600 0.008 0.000 0.985 379 E CA 1.327 57.698 56.400 -0.048 0.000 0.801 379 E CB 0.121 29.524 29.700 -0.494 0.000 0.750 379 E HN 0.179 nan 8.360 nan 0.000 0.452 380 D N 0.451 120.836 120.400 -0.025 0.000 2.117 380 D HA -0.136 4.504 4.640 0.000 0.000 0.198 380 D C 1.707 178.058 176.300 0.086 0.000 0.982 380 D CA 0.721 54.724 54.000 0.005 0.000 0.828 380 D CB -0.399 40.385 40.800 -0.026 0.000 0.967 380 D HN 0.214 nan 8.370 nan 0.000 0.464 381 N N 0.617 119.363 118.700 0.077 0.000 2.120 381 N HA -0.094 4.646 4.740 0.000 0.000 0.188 381 N C 2.026 177.756 175.510 0.366 0.000 1.024 381 N CA 0.303 53.440 53.050 0.145 0.000 0.852 381 N CB -0.179 38.221 38.487 -0.145 0.000 1.003 381 N HN 0.201 nan 8.380 nan 0.000 0.424 382 L N 1.490 122.947 121.223 0.391 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.596 179.423 176.870 -0.071 0.000 1.077 382 L CA 1.431 56.330 54.840 0.098 0.000 0.747 382 L CB -0.383 41.644 42.059 -0.054 0.000 0.896 382 L HN 0.294 nan 8.230 nan 0.000 0.432 383 Q N -0.178 119.662 119.800 0.068 0.000 2.079 383 Q HA -0.271 4.069 4.340 0.000 0.000 0.200 383 Q C 2.313 178.535 176.000 0.369 0.000 0.974 383 Q CA 1.572 57.490 55.803 0.192 0.000 0.840 383 Q CB -0.027 28.811 28.738 0.166 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.412 120.303 120.500 0.359 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.142 178.639 176.300 0.328 0.000 1.134 384 R CA 1.509 57.858 56.100 0.414 0.000 0.952 384 R CB -0.309 30.193 30.300 0.337 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.427 120.533 119.914 0.320 0.000 2.427 385 V HA -0.185 3.935 4.120 0.000 0.000 0.248 385 V C 1.964 178.304 176.094 0.411 0.000 1.051 385 V CA 1.678 64.169 62.300 0.318 0.000 1.048 385 V CB -0.368 31.657 31.823 0.337 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.172 119.889 119.950 0.185 0.000 2.163 386 F HA -0.174 4.353 4.527 0.000 0.000 0.297 386 F C 2.538 178.426 175.800 0.147 0.000 1.094 386 F CA 1.389 59.477 58.000 0.147 0.000 1.290 386 F CB -0.311 38.828 39.000 0.233 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.200 114.647 114.554 0.488 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.025 176.839 174.700 0.189 0.000 1.039 387 T CA 1.150 63.491 62.100 0.402 0.000 1.142 387 T CB -0.507 68.644 68.868 0.471 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.644 121.653 119.914 0.159 0.000 2.358 388 V HA -0.139 3.981 4.120 0.000 0.000 0.246 388 V C 2.886 179.005 176.094 0.041 0.000 1.047 388 V CA 1.575 63.921 62.300 0.078 0.000 1.035 388 V CB -1.178 30.688 31.823 0.071 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N 0.813 123.657 122.820 0.041 0.000 1.933 389 A HA -0.219 4.101 4.320 0.000 0.000 0.218 389 A C 2.542 180.069 177.584 -0.094 0.000 1.175 389 A CA 2.319 54.334 52.037 -0.036 0.000 0.628 389 A CB -0.732 18.221 19.000 -0.080 0.000 0.814 389 A HN 0.692 nan 8.150 nan 0.000 0.444 390 S N -0.233 115.387 115.700 -0.133 0.000 2.402 390 S HA -0.048 4.422 4.470 0.000 0.000 0.229 390 S C 1.833 176.409 174.600 -0.040 0.000 1.021 390 S CA 1.245 59.332 58.200 -0.189 0.000 0.974 390 S CB -0.644 62.320 63.200 -0.394 0.000 0.800 390 S HN 0.478 nan 8.310 nan 0.000 0.484 391 I N 1.567 122.153 120.570 0.027 0.000 2.286 391 I HA -0.080 4.090 4.170 0.000 0.000 0.245 391 I C 3.024 179.148 176.117 0.011 0.000 1.104 391 I CA 1.273 62.617 61.300 0.073 0.000 1.397 391 I CB -0.284 37.771 38.000 0.091 0.000 1.072 391 I HN 0.300 nan 8.210 nan 0.000 0.417 392 R N 0.519 121.011 120.500 -0.014 0.000 2.081 392 R HA -0.183 4.157 4.340 0.000 0.000 0.235 392 R C 2.335 178.614 176.300 -0.034 0.000 1.131 392 R CA 1.784 57.865 56.100 -0.031 0.000 0.960 392 R CB -0.275 30.005 30.300 -0.033 0.000 0.856 392 R HN 0.147 nan 8.270 nan 0.000 0.436 393 S N -0.286 115.386 115.700 -0.046 0.000 2.595 393 S HA -0.052 4.418 4.470 0.000 0.000 0.235 393 S C 1.631 176.210 174.600 -0.035 0.000 0.974 393 S CA 0.699 58.868 58.200 -0.051 0.000 0.942 393 S CB -0.072 63.078 63.200 -0.083 0.000 0.766 393 S HN 0.370 nan 8.310 nan 0.000 0.536 394 M N -0.187 119.400 119.600 -0.021 0.000 2.447 394 M HA 0.170 4.650 4.480 0.000 0.000 0.264 394 M C 1.355 177.644 176.300 -0.019 0.000 1.095 394 M CA 0.982 56.275 55.300 -0.011 0.000 1.125 394 M CB 0.106 32.705 32.600 -0.002 0.000 1.389 394 M HN 0.345 nan 8.290 nan 0.000 0.459 395 L N -2.114 119.096 121.223 -0.022 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.021 176.881 176.870 -0.017 0.000 1.048 395 L CA -0.150 54.678 54.840 -0.020 0.000 0.887 395 L CB 0.977 43.024 42.059 -0.020 0.000 1.265 395 L HN -0.180 nan 8.230 nan 0.000 0.492 396 V N 1.362 121.264 119.914 -0.020 0.000 2.407 396 V HA 0.380 4.500 4.120 0.000 0.000 0.291 396 V C -0.359 175.721 176.094 -0.022 0.000 1.018 396 V CA -0.653 61.637 62.300 -0.016 0.000 0.842 396 V CB 1.752 33.566 31.823 -0.014 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 -0.020 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 -0.029 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543