REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3n09_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLRKLS GIKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANIQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVINS ADGATTWYFN DATA SEQUENCE PVILRPNNVE VEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASK TMLANVTSVR DATA SEQUENCE QEYAIPVGPV FPPGMNWTDL ITNYSPSRED NLQRVFTVAS IRSMLVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.196 176.300 -0.173 0.000 1.140 1 M CA 0.000 55.191 55.300 -0.182 0.000 0.988 1 M CB 0.000 32.370 32.600 -0.384 0.000 1.302 2 D N 1.640 121.940 120.400 -0.165 0.000 2.218 2 D HA -0.178 4.462 4.640 0.000 0.000 0.194 2 D C 1.644 177.985 176.300 0.070 0.000 1.007 2 D CA 2.326 56.291 54.000 -0.058 0.000 0.879 2 D CB -1.360 39.456 40.800 0.028 0.000 0.918 2 D HN 0.376 nan 8.370 nan 0.000 0.449 3 V N 0.646 120.591 119.914 0.052 0.000 2.220 3 V HA -0.345 3.775 4.120 0.000 0.000 0.250 3 V C 2.523 178.665 176.094 0.080 0.000 1.053 3 V CA 2.037 64.388 62.300 0.085 0.000 1.019 3 V CB -1.128 30.731 31.823 0.060 0.000 0.646 3 V HN 0.261 nan 8.190 nan 0.000 0.455 4 L N -0.399 120.839 121.223 0.025 0.000 2.026 4 L HA -0.319 4.021 4.340 0.000 0.000 0.231 4 L C 2.240 179.141 176.870 0.053 0.000 1.095 4 L CA 2.909 57.754 54.840 0.009 0.000 0.810 4 L CB -1.353 40.678 42.059 -0.047 0.000 0.909 4 L HN 0.531 nan 8.230 nan 0.000 0.444 5 Y N 0.538 120.809 120.300 -0.049 0.000 1.929 5 Y HA -0.425 4.125 4.550 0.000 0.000 0.247 5 Y C 2.752 178.682 175.900 0.050 0.000 1.176 5 Y CA 2.400 60.489 58.100 -0.018 0.000 1.075 5 Y CB -1.253 37.187 38.460 -0.033 0.000 0.907 5 Y HN 0.408 nan 8.280 nan 0.000 0.499 6 S N 0.766 116.441 115.700 -0.041 0.000 2.412 6 S HA -0.348 4.122 4.470 0.000 0.000 0.246 6 S C 2.067 176.654 174.600 -0.023 0.000 1.073 6 S CA 2.278 60.477 58.200 -0.002 0.000 1.186 6 S CB -1.158 62.166 63.200 0.207 0.000 1.084 6 S HN 0.567 nan 8.310 nan 0.000 0.434 7 L N 0.905 122.141 121.223 0.021 0.000 2.149 7 L HA -0.310 4.030 4.340 0.000 0.000 0.223 7 L C 2.453 179.336 176.870 0.023 0.000 1.089 7 L CA 1.646 56.515 54.840 0.049 0.000 0.800 7 L CB -0.977 41.122 42.059 0.067 0.000 0.897 7 L HN 0.298 nan 8.230 nan 0.000 0.443 8 S N -0.626 115.035 115.700 -0.064 0.000 2.315 8 S HA -0.129 4.341 4.470 0.000 0.000 0.211 8 S C 1.839 176.383 174.600 -0.092 0.000 1.029 8 S CA 0.908 59.060 58.200 -0.080 0.000 0.956 8 S CB -0.221 62.911 63.200 -0.112 0.000 0.918 8 S HN 0.201 nan 8.310 nan 0.000 0.470 9 K N 1.534 121.796 120.400 -0.231 0.000 2.304 9 K HA -0.123 4.197 4.320 0.000 0.000 0.204 9 K C 1.824 178.484 176.600 0.099 0.000 1.044 9 K CA 1.704 57.910 56.287 -0.136 0.000 0.932 9 K CB -0.875 31.419 32.500 -0.343 0.000 0.735 9 K HN 0.320 nan 8.250 nan 0.000 0.468 10 T N 0.721 115.353 114.554 0.130 0.000 2.639 10 T HA -0.072 4.278 4.350 0.000 0.000 0.261 10 T C 1.675 176.402 174.700 0.046 0.000 1.053 10 T CA 1.621 63.789 62.100 0.114 0.000 1.158 10 T CB -0.229 68.684 68.868 0.074 0.000 0.863 10 T HN 0.141 nan 8.240 nan 0.000 0.413 11 L N 0.868 122.111 121.223 0.033 0.000 2.012 11 L HA -0.128 4.212 4.340 0.000 0.000 0.210 11 L C 2.699 179.549 176.870 -0.032 0.000 1.073 11 L CA 1.514 56.351 54.840 -0.005 0.000 0.748 11 L CB -0.610 41.464 42.059 0.025 0.000 0.891 11 L HN 0.235 nan 8.230 nan 0.000 0.431 12 K N 0.757 121.145 120.400 -0.020 0.000 1.969 12 K HA -0.245 4.075 4.320 0.000 0.000 0.216 12 K C 1.572 178.159 176.600 -0.023 0.000 1.048 12 K CA 2.303 58.576 56.287 -0.024 0.000 0.948 12 K CB -0.232 32.253 32.500 -0.024 0.000 0.726 12 K HN 0.116 nan 8.250 nan 0.000 0.442 13 D N -0.107 120.294 120.400 0.001 0.000 2.393 13 D HA -0.127 4.513 4.640 0.000 0.000 0.220 13 D C 1.117 177.398 176.300 -0.032 0.000 0.974 13 D CA 0.969 54.976 54.000 0.012 0.000 0.931 13 D CB 0.138 40.990 40.800 0.086 0.000 0.889 13 D HN 0.416 nan 8.370 nan 0.000 0.512 14 A N -0.097 122.680 122.820 -0.071 0.000 1.941 14 A HA 0.076 4.396 4.320 0.000 0.000 0.214 14 A C 2.000 179.503 177.584 -0.135 0.000 1.368 14 A CA 0.356 52.298 52.037 -0.158 0.000 0.651 14 A CB -0.298 18.548 19.000 -0.258 0.000 1.064 14 A HN 0.074 nan 8.150 nan 0.000 0.492 15 R N -0.223 120.214 120.500 -0.106 0.000 2.355 15 R HA -0.131 4.209 4.340 0.000 0.000 0.219 15 R C 0.511 176.778 176.300 -0.055 0.000 1.107 15 R CA 1.558 57.612 56.100 -0.077 0.000 1.021 15 R CB -0.124 30.145 30.300 -0.052 0.000 0.852 15 R HN 0.528 nan 8.270 nan 0.000 0.475 16 D N -0.471 119.898 120.400 -0.051 0.000 2.652 16 D HA -0.014 4.626 4.640 0.000 0.000 0.261 16 D C 1.163 177.443 176.300 -0.033 0.000 1.024 16 D CA 0.734 54.713 54.000 -0.034 0.000 0.958 16 D CB 0.008 40.793 40.800 -0.025 0.000 1.113 16 D HN 0.093 nan 8.370 nan 0.000 0.471 17 K N 0.411 120.788 120.400 -0.039 0.000 2.432 17 K HA 0.134 4.454 4.320 0.000 0.000 0.196 17 K C 0.419 176.999 176.600 -0.034 0.000 1.038 17 K CA 0.300 56.567 56.287 -0.034 0.000 0.986 17 K CB 0.416 32.895 32.500 -0.034 0.000 0.782 17 K HN 0.154 nan 8.250 nan 0.000 0.485 18 I N 2.511 123.052 120.570 -0.049 0.000 2.276 18 I HA 0.075 4.245 4.170 0.000 0.000 0.290 18 I C -0.439 175.669 176.117 -0.015 0.000 1.109 18 I CA -0.719 60.561 61.300 -0.034 0.000 1.229 18 I CB 0.521 38.464 38.000 -0.096 0.000 1.452 18 I HN -0.243 nan 8.210 nan 0.000 0.497 19 V N 1.141 121.063 119.914 0.013 0.000 3.078 19 V HA 0.423 4.543 4.120 0.000 0.000 0.311 19 V C 0.060 176.176 176.094 0.038 0.000 1.138 19 V CA -1.104 61.205 62.300 0.016 0.000 1.007 19 V CB 1.893 33.718 31.823 0.004 0.000 1.045 19 V HN 0.640 nan 8.190 nan 0.000 0.432 20 E N 1.239 121.460 120.200 0.034 0.000 2.351 20 E HA 0.328 4.678 4.350 0.000 0.000 0.241 20 E C 1.056 177.675 176.600 0.031 0.000 1.243 20 E CA 1.195 57.620 56.400 0.041 0.000 0.963 20 E CB -0.614 29.104 29.700 0.030 0.000 1.042 20 E HN 1.508 nan 8.360 nan 0.000 0.468 21 G N 3.174 111.995 108.800 0.036 0.000 2.425 21 G HA2 -0.214 3.746 3.960 0.000 0.000 0.177 21 G HA3 -0.214 3.746 3.960 0.000 0.000 0.177 21 G C 0.314 175.227 174.900 0.022 0.000 0.999 21 G CA -0.035 45.079 45.100 0.024 0.000 0.723 21 G HN 0.594 nan 8.290 nan 0.000 0.491 22 T N 1.199 115.769 114.554 0.027 0.000 2.889 22 T HA 0.581 4.931 4.350 0.000 0.000 0.291 22 T C 0.666 175.383 174.700 0.028 0.000 0.995 22 T CA -0.401 61.712 62.100 0.020 0.000 1.092 22 T CB 0.831 69.707 68.868 0.013 0.000 0.954 22 T HN 0.587 nan 8.240 nan 0.000 0.506 23 L N 5.932 127.167 121.223 0.021 0.000 2.490 23 L HA 0.156 4.496 4.340 0.000 0.000 0.274 23 L C 1.185 178.085 176.870 0.050 0.000 1.201 23 L CA -0.444 54.418 54.840 0.037 0.000 0.869 23 L CB 0.350 42.423 42.059 0.023 0.000 1.123 23 L HN 0.938 nan 8.230 nan 0.000 0.484 24 Y N 3.127 123.401 120.300 -0.044 0.000 2.002 24 Y HA -0.405 4.145 4.550 0.000 0.000 0.268 24 Y C 2.642 178.527 175.900 -0.025 0.000 1.177 24 Y CA 2.332 60.403 58.100 -0.049 0.000 1.111 24 Y CB -0.582 37.834 38.460 -0.072 0.000 0.952 24 Y HN 0.856 nan 8.280 nan 0.000 0.491 25 S N 0.072 115.704 115.700 -0.114 0.000 2.481 25 S HA -0.244 4.226 4.470 0.000 0.000 0.253 25 S C 1.372 175.868 174.600 -0.172 0.000 0.998 25 S CA 1.495 59.590 58.200 -0.174 0.000 0.972 25 S CB -0.720 62.462 63.200 -0.031 0.000 0.751 25 S HN 0.624 nan 8.310 nan 0.000 0.515 26 N N 1.125 119.739 118.700 -0.144 0.000 2.398 26 N HA 0.102 4.842 4.740 0.000 0.000 0.188 26 N C 1.133 176.566 175.510 -0.127 0.000 1.122 26 N CA 1.056 54.047 53.050 -0.099 0.000 0.866 26 N CB 0.962 39.416 38.487 -0.055 0.000 0.970 26 N HN 0.704 nan 8.380 nan 0.000 0.462 27 V N -3.545 116.231 119.914 -0.231 0.000 3.432 27 V HA 0.174 4.294 4.120 0.000 0.000 0.290 27 V C 1.874 177.775 176.094 -0.321 0.000 1.591 27 V CA 0.345 62.513 62.300 -0.220 0.000 1.069 27 V CB 0.001 31.724 31.823 -0.166 0.000 0.892 27 V HN 0.065 nan 8.190 nan 0.000 0.436 28 S N 1.352 116.770 115.700 -0.470 0.000 2.359 28 S HA -0.315 4.155 4.470 0.000 0.000 0.223 28 S C 1.540 176.039 174.600 -0.168 0.000 1.039 28 S CA 2.174 60.115 58.200 -0.431 0.000 1.042 28 S CB -0.898 62.112 63.200 -0.316 0.000 0.915 28 S HN 0.634 nan 8.310 nan 0.000 0.439 29 D N 1.213 121.546 120.400 -0.113 0.000 2.182 29 D HA -0.033 4.607 4.640 0.000 0.000 0.201 29 D C 1.883 178.156 176.300 -0.044 0.000 0.986 29 D CA 1.045 55.017 54.000 -0.047 0.000 0.847 29 D CB -0.316 40.475 40.800 -0.015 0.000 0.942 29 D HN 0.367 nan 8.370 nan 0.000 0.467 30 L N 0.971 122.156 121.223 -0.064 0.000 2.022 30 L HA -0.100 4.240 4.340 0.000 0.000 0.204 30 L C 2.124 178.966 176.870 -0.047 0.000 1.076 30 L CA 1.017 55.821 54.840 -0.060 0.000 0.749 30 L CB -0.675 41.349 42.059 -0.058 0.000 0.903 30 L HN -0.148 nan 8.230 nan 0.000 0.439 31 I N 0.122 120.670 120.570 -0.038 0.000 2.203 31 I HA -0.434 3.736 4.170 0.000 0.000 0.237 31 I C 2.565 178.741 176.117 0.099 0.000 0.993 31 I CA 1.603 62.936 61.300 0.056 0.000 1.277 31 I CB -1.777 36.288 38.000 0.107 0.000 0.984 31 I HN 0.471 nan 8.210 nan 0.000 0.402 32 Q N 0.142 119.971 119.800 0.048 0.000 1.914 32 Q HA -0.339 4.001 4.340 0.000 0.000 0.222 32 Q C 2.128 178.126 176.000 -0.004 0.000 1.031 32 Q CA 2.610 58.431 55.803 0.029 0.000 0.886 32 Q CB -0.982 27.759 28.738 0.004 0.000 0.982 32 Q HN 0.618 nan 8.270 nan 0.000 0.417 33 Q N 0.138 119.896 119.800 -0.071 0.000 2.124 33 Q HA -0.244 4.096 4.340 0.000 0.000 0.215 33 Q C 1.792 177.723 176.000 -0.114 0.000 1.015 33 Q CA 2.307 58.007 55.803 -0.171 0.000 0.890 33 Q CB -0.880 27.621 28.738 -0.394 0.000 0.966 33 Q HN 0.348 nan 8.270 nan 0.000 0.412 34 F N 0.983 120.811 119.950 -0.205 0.000 2.000 34 F HA -0.301 4.226 4.527 0.000 0.000 0.296 34 F C 1.946 177.665 175.800 -0.135 0.000 1.159 34 F CA 2.377 60.268 58.000 -0.181 0.000 1.183 34 F CB -1.012 37.898 39.000 -0.150 0.000 0.959 34 F HN 0.246 nan 8.300 nan 0.000 0.490 35 N N 0.395 119.051 118.700 -0.074 0.000 2.058 35 N HA -0.367 4.373 4.740 0.000 0.000 0.200 35 N C 1.850 177.246 175.510 -0.191 0.000 1.033 35 N CA 2.060 55.022 53.050 -0.147 0.000 0.880 35 N CB -1.108 37.384 38.487 0.007 0.000 1.069 35 N HN 0.426 nan 8.380 nan 0.000 0.461 36 Q N 1.100 120.826 119.800 -0.122 0.000 2.207 36 Q HA -0.233 4.107 4.340 0.000 0.000 0.215 36 Q C 2.004 177.910 176.000 -0.156 0.000 1.006 36 Q CA 2.077 57.811 55.803 -0.115 0.000 0.903 36 Q CB -0.501 28.179 28.738 -0.097 0.000 0.947 36 Q HN 0.553 nan 8.270 nan 0.000 0.414 37 M N -0.671 118.793 119.600 -0.227 0.000 2.139 37 M HA -0.155 4.325 4.480 0.000 0.000 0.260 37 M C 1.957 178.123 176.300 -0.223 0.000 1.078 37 M CA 2.196 57.356 55.300 -0.233 0.000 1.106 37 M CB -0.322 32.087 32.600 -0.318 0.000 1.275 37 M HN 0.396 nan 8.290 nan 0.000 0.425 38 I N 0.812 121.191 120.570 -0.319 0.000 2.178 38 I HA -0.444 3.726 4.170 0.000 0.000 0.243 38 I C 2.340 178.409 176.117 -0.079 0.000 1.019 38 I CA 2.077 63.275 61.300 -0.171 0.000 1.294 38 I CB -1.030 36.851 38.000 -0.198 0.000 0.996 38 I HN 0.484 nan 8.210 nan 0.000 0.415 39 I N 0.437 120.946 120.570 -0.102 0.000 2.052 39 I HA -0.329 3.841 4.170 0.000 0.000 0.235 39 I C 2.644 178.693 176.117 -0.113 0.000 1.046 39 I CA 2.288 63.542 61.300 -0.077 0.000 1.308 39 I CB -0.992 36.962 38.000 -0.077 0.000 1.031 39 I HN 0.271 nan 8.210 nan 0.000 0.395 40 T N 1.060 115.518 114.554 -0.160 0.000 2.751 40 T HA -0.222 4.128 4.350 0.000 0.000 0.268 40 T C 1.772 176.283 174.700 -0.315 0.000 1.045 40 T CA 1.437 63.386 62.100 -0.251 0.000 1.142 40 T CB -0.143 68.563 68.868 -0.270 0.000 0.851 40 T HN 0.175 nan 8.240 nan 0.000 0.474 41 M N 1.042 120.492 119.600 -0.250 0.000 2.094 41 M HA 0.107 4.587 4.480 0.000 0.000 0.256 41 M C 0.879 177.057 176.300 -0.204 0.000 1.096 41 M CA 0.615 55.719 55.300 -0.326 0.000 1.133 41 M CB -1.502 30.825 32.600 -0.455 0.000 1.284 41 M HN 0.121 nan 8.290 nan 0.000 0.424 42 N N 1.233 119.913 118.700 -0.034 0.000 1.863 42 N HA -0.083 4.657 4.740 0.000 0.000 0.317 42 N C 1.148 176.703 175.510 0.076 0.000 1.256 42 N CA 1.527 54.654 53.050 0.129 0.000 0.793 42 N CB 0.067 38.641 38.487 0.145 0.000 1.017 42 N HN 0.696 nan 8.380 nan 0.000 0.498 43 G N 2.404 111.291 108.800 0.145 0.000 2.850 43 G HA2 -0.258 3.702 3.960 0.000 0.000 0.207 43 G HA3 -0.258 3.702 3.960 0.000 0.000 0.207 43 G C 0.020 174.998 174.900 0.131 0.000 1.302 43 G CA -0.296 44.869 45.100 0.108 0.000 0.832 43 G HN 0.622 nan 8.290 nan 0.000 0.543 44 N N 3.065 121.838 118.700 0.122 0.000 2.518 44 N HA 0.384 5.124 4.740 0.000 0.000 0.266 44 N C -0.041 175.659 175.510 0.317 0.000 1.196 44 N CA 0.877 54.028 53.050 0.168 0.000 0.947 44 N CB 0.703 39.319 38.487 0.214 0.000 1.098 44 N HN 0.830 nan 8.380 nan 0.000 0.450 45 E N 0.946 121.282 120.200 0.226 0.000 2.221 45 E HA 0.583 4.933 4.350 0.000 0.000 0.268 45 E C -1.067 175.692 176.600 0.264 0.000 0.933 45 E CA -0.631 55.989 56.400 0.366 0.000 0.809 45 E CB 1.330 31.159 29.700 0.215 0.000 1.190 45 E HN 0.264 nan 8.360 nan 0.000 0.406 46 F N 0.108 120.244 119.950 0.310 0.000 2.593 46 F HA 0.365 4.892 4.527 0.000 0.000 0.320 46 F C -0.056 175.942 175.800 0.331 0.000 1.060 46 F CA -0.849 57.358 58.000 0.345 0.000 0.940 46 F CB 2.310 41.614 39.000 0.507 0.000 1.268 46 F HN 0.329 nan 8.300 nan 0.000 0.475 47 Q N 0.993 121.045 119.800 0.420 0.000 2.321 47 Q HA 0.554 4.894 4.340 0.000 0.000 0.270 47 Q C -0.857 175.320 176.000 0.294 0.000 1.032 47 Q CA -0.755 55.212 55.803 0.273 0.000 0.784 47 Q CB 2.672 31.486 28.738 0.127 0.000 1.264 47 Q HN 0.826 nan 8.270 nan 0.000 0.448 48 T N -1.220 113.511 114.554 0.294 0.000 2.916 48 T HA 0.887 5.237 4.350 0.000 0.000 0.292 48 T C 0.454 175.226 174.700 0.120 0.000 1.064 48 T CA 0.070 62.308 62.100 0.230 0.000 1.011 48 T CB 1.842 70.924 68.868 0.356 0.000 1.152 48 T HN 0.890 nan 8.240 nan 0.000 0.510 49 G N -0.037 108.794 108.800 0.052 0.000 2.693 49 G HA2 0.328 4.288 3.960 0.000 0.000 0.226 49 G HA3 0.328 4.288 3.960 0.000 0.000 0.226 49 G C 0.549 175.457 174.900 0.014 0.000 1.354 49 G CA 0.450 45.553 45.100 0.005 0.000 0.873 49 G HN 2.718 nan 8.290 nan 0.000 0.562 50 G N -1.640 107.163 108.800 0.005 0.000 2.226 50 G HA2 0.261 4.221 3.960 0.000 0.000 0.176 50 G HA3 0.261 4.221 3.960 0.000 0.000 0.176 50 G C -0.006 174.904 174.900 0.016 0.000 1.042 50 G CA 0.687 45.794 45.100 0.013 0.000 0.732 50 G HN 2.126 nan 8.290 nan 0.000 0.494 51 I N -0.839 119.740 120.570 0.015 0.000 2.842 51 I HA 0.559 4.729 4.170 0.000 0.000 0.297 51 I C 1.156 177.296 176.117 0.038 0.000 1.380 51 I CA 0.373 61.688 61.300 0.026 0.000 1.018 51 I CB 1.529 39.545 38.000 0.027 0.000 1.311 51 I HN 1.462 nan 8.210 nan 0.000 0.439 52 G N 5.301 114.131 108.800 0.051 0.000 2.660 52 G HA2 -0.379 3.581 3.960 0.000 0.000 0.338 52 G HA3 -0.379 3.581 3.960 0.000 0.000 0.338 52 G C 0.529 175.474 174.900 0.076 0.000 1.336 52 G CA 0.917 46.058 45.100 0.068 0.000 0.990 52 G HN 0.737 nan 8.290 nan 0.000 0.537 53 N N 0.162 118.932 118.700 0.116 0.000 2.398 53 N HA 0.120 4.860 4.740 0.000 0.000 0.188 53 N C 0.648 176.249 175.510 0.151 0.000 1.122 53 N CA -0.015 53.117 53.050 0.137 0.000 0.866 53 N CB -0.108 38.480 38.487 0.169 0.000 0.970 53 N HN 0.378 nan 8.380 nan 0.000 0.462 54 L N 2.567 123.832 121.223 0.070 0.000 2.418 54 L HA 0.271 4.611 4.340 0.000 0.000 0.274 54 L C -2.221 174.623 176.870 -0.044 0.000 1.135 54 L CA -1.505 53.280 54.840 -0.093 0.000 0.870 54 L CB 0.255 42.192 42.059 -0.203 0.000 1.154 54 L HN -0.106 nan 8.230 nan 0.000 0.462 55 P HA 0.139 nan 4.420 nan 0.000 0.269 55 P C -0.854 176.438 177.300 -0.014 0.000 1.209 55 P CA 0.253 63.349 63.100 -0.006 0.000 0.776 55 P CB 0.397 32.105 31.700 0.014 0.000 0.876 56 I N 3.323 123.884 120.570 -0.015 0.000 2.307 56 I HA 0.313 4.483 4.170 0.000 0.000 0.287 56 I C 0.722 176.796 176.117 -0.073 0.000 1.054 56 I CA -0.297 60.992 61.300 -0.018 0.000 1.218 56 I CB 0.284 38.277 38.000 -0.012 0.000 1.398 56 I HN 0.123 nan 8.210 nan 0.000 0.475 57 R N 4.118 124.549 120.500 -0.115 0.000 2.532 57 R HA 0.476 4.816 4.340 0.000 0.000 0.295 57 R C -0.748 175.201 176.300 -0.584 0.000 0.968 57 R CA -0.928 54.941 56.100 -0.384 0.000 0.916 57 R CB 1.445 31.426 30.300 -0.532 0.000 1.124 57 R HN 0.409 nan 8.270 nan 0.000 0.463 58 N N 1.282 119.608 118.700 -0.624 0.000 2.408 58 N HA 0.287 5.027 4.740 0.000 0.000 0.280 58 N C -1.551 173.632 175.510 -0.544 0.000 1.002 58 N CA -0.419 52.374 53.050 -0.429 0.000 0.907 58 N CB 0.855 39.252 38.487 -0.150 0.000 1.161 58 N HN 0.298 nan 8.380 nan 0.000 0.488 59 W N 1.466 122.882 121.300 0.193 0.000 2.520 59 W HA 0.541 5.201 4.660 0.000 0.000 0.323 59 W C 0.300 176.945 176.519 0.210 0.000 1.062 59 W CA -0.704 56.714 57.345 0.122 0.000 1.215 59 W CB 0.942 30.409 29.460 0.010 0.000 1.340 59 W HN 0.254 nan 8.180 nan 0.000 0.516 60 N N 1.514 120.414 118.700 0.334 0.000 2.242 60 N HA 0.478 5.218 4.740 0.000 0.000 0.292 60 N C -2.034 173.600 175.510 0.206 0.000 1.125 60 N CA -0.687 52.576 53.050 0.355 0.000 0.783 60 N CB 1.628 40.250 38.487 0.225 0.000 1.558 60 N HN 0.180 nan 8.380 nan 0.000 0.472 61 F N 1.064 121.142 119.950 0.214 0.000 2.482 61 F HA 0.348 4.875 4.527 0.000 0.000 0.331 61 F C -0.132 175.825 175.800 0.261 0.000 1.115 61 F CA -0.869 57.289 58.000 0.263 0.000 0.955 61 F CB 1.548 40.618 39.000 0.116 0.000 1.136 61 F HN 0.294 nan 8.300 nan 0.000 0.452 62 D N 1.908 122.609 120.400 0.503 0.000 2.934 62 D HA 0.241 4.881 4.640 0.000 0.000 0.249 62 D C -1.265 175.054 176.300 0.032 0.000 1.293 62 D CA -0.137 53.987 54.000 0.206 0.000 0.812 62 D CB -0.528 40.275 40.800 0.005 0.000 1.439 62 D HN 0.035 nan 8.370 nan 0.000 0.555 63 F N 0.464 120.467 119.950 0.089 0.000 2.546 63 F HA 0.748 5.275 4.527 0.000 0.000 0.320 63 F C 1.156 176.981 175.800 0.042 0.000 1.076 63 F CA -0.956 57.084 58.000 0.067 0.000 0.928 63 F CB 2.304 41.374 39.000 0.118 0.000 1.189 63 F HN 0.180 nan 8.300 nan 0.000 0.465 64 G N 2.277 111.163 108.800 0.143 0.000 2.420 64 G HA2 0.521 4.481 3.960 0.000 0.000 0.284 64 G HA3 0.521 4.481 3.960 0.000 0.000 0.284 64 G C -0.031 174.948 174.900 0.131 0.000 1.177 64 G CA -0.551 44.608 45.100 0.097 0.000 0.841 64 G HN 0.589 nan 8.290 nan 0.000 0.527 65 L N -0.119 121.162 121.223 0.097 0.000 2.348 65 L HA 0.240 4.580 4.340 0.000 0.000 0.200 65 L C 0.517 177.470 176.870 0.138 0.000 1.154 65 L CA -0.214 54.688 54.840 0.102 0.000 0.856 65 L CB 0.112 42.217 42.059 0.076 0.000 1.297 65 L HN 0.192 nan 8.230 nan 0.000 0.550 66 L N -0.010 121.316 121.223 0.171 0.000 2.313 66 L HA 0.343 4.683 4.340 0.000 0.000 0.283 66 L C 0.704 177.717 176.870 0.239 0.000 1.013 66 L CA -0.460 54.512 54.840 0.220 0.000 0.816 66 L CB 1.424 43.647 42.059 0.274 0.000 1.236 66 L HN 0.658 nan 8.230 nan 0.000 0.419 67 G N 1.595 110.573 108.800 0.298 0.000 2.418 67 G HA2 0.231 4.191 3.960 0.000 0.000 0.276 67 G HA3 0.231 4.191 3.960 0.000 0.000 0.276 67 G C 0.468 175.415 174.900 0.078 0.000 1.442 67 G CA 0.807 46.021 45.100 0.191 0.000 1.066 67 G HN 0.697 nan 8.290 nan 0.000 0.553 68 T N -4.187 110.256 114.554 -0.184 0.000 3.918 68 T HA 0.124 4.474 4.350 0.000 0.000 0.318 68 T C 0.245 174.566 174.700 -0.631 0.000 0.885 68 T CA 0.262 62.061 62.100 -0.502 0.000 0.947 68 T CB -0.759 67.799 68.868 -0.518 0.000 1.170 68 T HN 0.536 nan 8.240 nan 0.000 0.612 69 T N 3.974 118.242 114.554 -0.476 0.000 2.517 69 T HA 0.093 4.443 4.350 0.000 0.000 0.229 69 T C 0.578 175.045 174.700 -0.387 0.000 1.039 69 T CA 0.100 61.983 62.100 -0.362 0.000 1.186 69 T CB -0.222 68.463 68.868 -0.305 0.000 1.016 69 T HN 0.579 nan 8.240 nan 0.000 0.475 70 L N 4.878 125.927 121.223 -0.290 0.000 2.473 70 L HA 0.464 4.804 4.340 0.000 0.000 0.268 70 L C 0.265 177.063 176.870 -0.119 0.000 1.215 70 L CA -0.577 54.130 54.840 -0.222 0.000 0.823 70 L CB -0.047 41.918 42.059 -0.156 0.000 1.099 70 L HN 0.635 nan 8.230 nan 0.000 0.483 71 L N 3.383 124.576 121.223 -0.050 0.000 3.291 71 L HA -0.244 4.096 4.340 0.000 0.000 0.659 71 L C -0.541 176.320 176.870 -0.014 0.000 1.042 71 L CA 1.461 56.293 54.840 -0.014 0.000 1.256 71 L CB -1.651 40.394 42.059 -0.023 0.000 1.596 71 L HN 1.161 nan 8.230 nan 0.000 0.819 72 N N 1.571 120.280 118.700 0.015 0.000 4.064 72 N HA -0.185 4.555 4.740 0.000 0.000 0.320 72 N C -0.357 175.146 175.510 -0.012 0.000 2.114 72 N CA 1.179 54.237 53.050 0.014 0.000 3.132 72 N CB -0.069 38.425 38.487 0.011 0.000 0.250 72 N HN 0.615 nan 8.380 nan 0.000 0.872 73 L N 0.987 122.215 121.223 0.007 0.000 2.439 73 L HA 0.243 4.583 4.340 0.000 0.000 0.269 73 L C 0.894 177.787 176.870 0.037 0.000 1.179 73 L CA -0.342 54.501 54.840 0.004 0.000 0.828 73 L CB 0.228 42.370 42.059 0.137 0.000 1.106 73 L HN 0.630 nan 8.230 nan 0.000 0.467 74 D N 1.973 122.400 120.400 0.045 0.000 2.175 74 D HA 0.265 4.905 4.640 0.000 0.000 0.248 74 D C 0.753 177.112 176.300 0.099 0.000 1.047 74 D CA -0.177 53.855 54.000 0.054 0.000 0.883 74 D CB 1.992 42.811 40.800 0.031 0.000 1.180 74 D HN 0.573 nan 8.370 nan 0.000 0.438 75 A N 3.805 126.664 122.820 0.066 0.000 1.906 75 A HA -0.425 3.895 4.320 0.000 0.000 0.222 75 A C 1.965 179.591 177.584 0.071 0.000 1.282 75 A CA 2.748 54.820 52.037 0.059 0.000 0.675 75 A CB -1.448 17.573 19.000 0.036 0.000 0.838 75 A HN 0.828 nan 8.150 nan 0.000 0.469 76 N N -1.806 116.936 118.700 0.070 0.000 2.091 76 N HA -0.262 4.478 4.740 0.000 0.000 0.193 76 N C 1.549 177.119 175.510 0.100 0.000 1.021 76 N CA 2.304 55.396 53.050 0.069 0.000 0.862 76 N CB -0.482 38.043 38.487 0.064 0.000 1.018 76 N HN 0.583 nan 8.380 nan 0.000 0.429 77 Y N 0.567 120.869 120.300 0.002 0.000 2.128 77 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 77 Y C 2.120 178.021 175.900 0.003 0.000 1.154 77 Y CA 1.692 59.794 58.100 0.004 0.000 1.149 77 Y CB -0.663 37.799 38.460 0.005 0.000 0.976 77 Y HN -0.005 nan 8.280 nan 0.000 0.505 78 V N 0.413 120.328 119.914 0.001 0.000 2.214 78 V HA -0.323 3.797 4.120 0.000 0.000 0.245 78 V C 2.381 178.408 176.094 -0.111 0.000 1.047 78 V CA 2.270 64.514 62.300 -0.092 0.000 0.998 78 V CB -0.950 30.869 31.823 -0.007 0.000 0.633 78 V HN 0.292 nan 8.190 nan 0.000 0.446 79 E N 0.927 121.100 120.200 -0.045 0.000 2.169 79 E HA -0.268 4.082 4.350 0.000 0.000 0.202 79 E C 2.353 178.930 176.600 -0.040 0.000 1.016 79 E CA 2.363 58.745 56.400 -0.030 0.000 0.817 79 E CB -0.789 28.907 29.700 -0.006 0.000 0.736 79 E HN 0.884 nan 8.360 nan 0.000 0.462 80 T N -1.955 112.562 114.554 -0.063 0.000 3.035 80 T HA 0.189 4.539 4.350 0.000 0.000 0.268 80 T C 1.857 176.512 174.700 -0.075 0.000 1.109 80 T CA 0.985 63.053 62.100 -0.053 0.000 1.119 80 T CB 0.130 68.970 68.868 -0.047 0.000 0.900 80 T HN 0.170 nan 8.240 nan 0.000 0.503 81 A N 1.905 124.629 122.820 -0.160 0.000 1.887 81 A HA 0.277 4.597 4.320 0.000 0.000 0.210 81 A C 2.514 180.046 177.584 -0.086 0.000 1.221 81 A CA 0.426 52.357 52.037 -0.177 0.000 0.635 81 A CB -0.485 18.298 19.000 -0.362 0.000 0.881 81 A HN 0.360 nan 8.150 nan 0.000 0.456 82 R N 0.202 120.652 120.500 -0.083 0.000 2.133 82 R HA -0.186 4.154 4.340 0.000 0.000 0.247 82 R C 2.138 178.456 176.300 0.030 0.000 1.151 82 R CA 1.521 57.601 56.100 -0.034 0.000 0.971 82 R CB -0.375 29.909 30.300 -0.027 0.000 0.866 82 R HN 0.656 nan 8.270 nan 0.000 0.447 83 N N -0.017 118.711 118.700 0.046 0.000 2.223 83 N HA -0.131 4.609 4.740 0.000 0.000 0.185 83 N C 1.041 176.668 175.510 0.196 0.000 1.016 83 N CA 1.683 54.794 53.050 0.100 0.000 0.863 83 N CB 0.061 38.593 38.487 0.075 0.000 0.983 83 N HN 0.143 nan 8.380 nan 0.000 0.429 84 T N 1.085 115.762 114.554 0.206 0.000 2.942 84 T HA 0.144 4.494 4.350 0.000 0.000 0.265 84 T C 2.056 176.867 174.700 0.186 0.000 1.062 84 T CA 0.320 62.603 62.100 0.304 0.000 1.139 84 T CB 0.203 69.241 68.868 0.282 0.000 0.883 84 T HN 0.191 nan 8.240 nan 0.000 0.468 85 I N 1.581 122.208 120.570 0.094 0.000 2.142 85 I HA -0.168 4.002 4.170 0.000 0.000 0.240 85 I C 2.255 178.482 176.117 0.183 0.000 1.078 85 I CA 1.181 62.523 61.300 0.070 0.000 1.343 85 I CB -0.441 37.553 38.000 -0.010 0.000 1.046 85 I HN 0.126 nan 8.210 nan 0.000 0.405 86 D N 0.196 120.694 120.400 0.163 0.000 2.239 86 D HA -0.256 4.384 4.640 0.000 0.000 0.202 86 D C 1.866 178.310 176.300 0.241 0.000 0.993 86 D CA 1.509 55.611 54.000 0.170 0.000 0.874 86 D CB -0.225 40.663 40.800 0.146 0.000 0.922 86 D HN 0.405 nan 8.370 nan 0.000 0.464 87 Y N -0.193 120.209 120.300 0.170 0.000 2.337 87 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 87 Y C 1.782 177.675 175.900 -0.013 0.000 1.123 87 Y CA 0.788 58.949 58.100 0.101 0.000 1.201 87 Y CB -0.260 38.258 38.460 0.096 0.000 1.011 87 Y HN -0.179 nan 8.280 nan 0.000 0.545 88 F N -1.253 118.641 119.950 -0.093 0.000 2.234 88 F HA -0.115 4.412 4.527 0.000 0.000 0.296 88 F C 2.271 178.032 175.800 -0.065 0.000 1.089 88 F CA 1.138 59.070 58.000 -0.112 0.000 1.343 88 F CB -1.040 37.939 39.000 -0.035 0.000 1.040 88 F HN -0.175 nan 8.300 nan 0.000 0.498 89 V N 0.197 120.193 119.914 0.136 0.000 2.214 89 V HA -0.348 3.772 4.120 0.000 0.000 0.244 89 V C 2.094 178.147 176.094 -0.068 0.000 1.045 89 V CA 2.282 64.605 62.300 0.037 0.000 0.993 89 V CB -0.934 30.917 31.823 0.047 0.000 0.633 89 V HN 0.200 nan 8.190 nan 0.000 0.449 90 D N -0.841 119.522 120.400 -0.062 0.000 2.322 90 D HA -0.234 4.406 4.640 0.000 0.000 0.210 90 D C 1.628 177.689 176.300 -0.397 0.000 0.983 90 D CA 1.207 55.142 54.000 -0.109 0.000 0.902 90 D CB -0.139 40.679 40.800 0.030 0.000 0.905 90 D HN 0.440 nan 8.370 nan 0.000 0.483 91 F N 0.082 119.580 119.950 -0.753 0.000 2.092 91 F HA -0.045 4.482 4.527 0.000 0.000 0.286 91 F C 2.234 177.593 175.800 -0.735 0.000 1.116 91 F CA 0.938 58.207 58.000 -1.218 0.000 1.185 91 F CB -0.837 37.462 39.000 -1.168 0.000 1.034 91 F HN -0.125 nan 8.300 nan 0.000 0.479 92 V N 1.103 120.659 119.914 -0.597 0.000 2.277 92 V HA -0.401 3.719 4.120 0.000 0.000 0.253 92 V C 2.169 178.001 176.094 -0.436 0.000 1.067 92 V CA 2.386 64.367 62.300 -0.531 0.000 1.047 92 V CB -1.115 30.591 31.823 -0.196 0.000 0.649 92 V HN 0.441 nan 8.190 nan 0.000 0.447 93 D N 0.421 120.639 120.400 -0.304 0.000 2.127 93 D HA -0.229 4.411 4.640 0.000 0.000 0.190 93 D C 2.053 178.213 176.300 -0.233 0.000 1.000 93 D CA 1.893 55.776 54.000 -0.194 0.000 0.839 93 D CB -0.340 40.391 40.800 -0.114 0.000 0.955 93 D HN 0.391 nan 8.370 nan 0.000 0.446 94 N N -0.551 117.963 118.700 -0.310 0.000 2.289 94 N HA -0.116 4.624 4.740 0.000 0.000 0.184 94 N C 1.844 177.163 175.510 -0.317 0.000 1.016 94 N CA 0.718 53.622 53.050 -0.243 0.000 0.872 94 N CB 0.137 38.562 38.487 -0.104 0.000 0.973 94 N HN 0.178 nan 8.380 nan 0.000 0.433 95 V N 0.490 120.077 119.914 -0.545 0.000 2.302 95 V HA -0.194 3.926 4.120 0.000 0.000 0.243 95 V C 2.596 178.534 176.094 -0.260 0.000 1.036 95 V CA 1.004 63.016 62.300 -0.479 0.000 1.020 95 V CB -0.691 30.702 31.823 -0.717 0.000 0.657 95 V HN 0.317 nan 8.190 nan 0.000 0.453 96 C N 0.354 119.513 119.300 -0.235 0.000 2.396 96 C HA -0.274 4.186 4.460 0.000 0.000 0.281 96 C C 2.979 177.919 174.990 -0.082 0.000 1.208 96 C CA 1.918 60.859 59.018 -0.129 0.000 1.754 96 C CB -1.020 26.657 27.740 -0.105 0.000 2.044 96 C HN 0.536 nan 8.230 nan 0.000 0.449 97 M N 0.379 119.928 119.600 -0.085 0.000 2.116 97 M HA -0.245 4.235 4.480 0.000 0.000 0.255 97 M C 1.737 178.003 176.300 -0.056 0.000 1.075 97 M CA 2.378 57.644 55.300 -0.056 0.000 1.087 97 M CB -1.020 31.522 32.600 -0.096 0.000 1.340 97 M HN 0.455 nan 8.290 nan 0.000 0.402 98 D N 0.178 120.529 120.400 -0.080 0.000 2.178 98 D HA -0.185 4.455 4.640 0.000 0.000 0.201 98 D C 1.788 178.081 176.300 -0.011 0.000 0.980 98 D CA 1.213 55.185 54.000 -0.047 0.000 0.842 98 D CB 0.091 40.866 40.800 -0.041 0.000 0.948 98 D HN 0.341 nan 8.370 nan 0.000 0.472 99 E N -1.112 119.081 120.200 -0.013 0.000 2.474 99 E HA 0.164 4.514 4.350 0.000 0.000 0.195 99 E C 1.281 177.913 176.600 0.053 0.000 1.039 99 E CA 0.123 56.533 56.400 0.016 0.000 0.881 99 E CB -0.029 29.670 29.700 -0.002 0.000 0.970 99 E HN 0.269 nan 8.360 nan 0.000 0.486 100 M N 0.081 119.712 119.600 0.052 0.000 2.505 100 M HA 0.082 4.562 4.480 0.000 0.000 0.230 100 M C 0.917 177.292 176.300 0.125 0.000 1.153 100 M CA 0.111 55.468 55.300 0.096 0.000 0.997 100 M CB 0.844 33.489 32.600 0.074 0.000 1.606 100 M HN 0.183 nan 8.290 nan 0.000 0.481 101 V N -3.568 116.411 119.914 0.108 0.000 3.473 101 V HA 0.294 4.414 4.120 0.000 0.000 0.253 101 V C 0.728 176.897 176.094 0.125 0.000 1.340 101 V CA -0.385 61.990 62.300 0.125 0.000 1.103 101 V CB -0.061 31.817 31.823 0.092 0.000 0.881 101 V HN 0.182 nan 8.190 nan 0.000 0.451 102 R N 2.761 123.317 120.500 0.095 0.000 2.490 102 R HA 0.564 4.904 4.340 0.000 0.000 0.280 102 R C -0.343 176.000 176.300 0.072 0.000 1.077 102 R CA 0.115 56.258 56.100 0.072 0.000 1.065 102 R CB 0.606 30.935 30.300 0.049 0.000 1.003 102 R HN 0.744 nan 8.270 nan 0.000 0.470 103 E N 0.458 120.675 120.200 0.028 0.000 2.369 103 E HA 0.533 4.883 4.350 0.000 0.000 0.270 103 E C -1.202 175.368 176.600 -0.050 0.000 0.909 103 E CA -1.056 55.318 56.400 -0.043 0.000 0.775 103 E CB 2.276 31.896 29.700 -0.134 0.000 1.270 103 E HN 0.330 nan 8.360 nan 0.000 0.445 104 S N 0.304 115.957 115.700 -0.079 0.000 2.626 104 S HA 0.062 4.532 4.470 0.000 0.000 0.275 104 S C 0.096 174.652 174.600 -0.073 0.000 1.175 104 S CA -0.466 57.701 58.200 -0.055 0.000 0.982 104 S CB 1.455 64.641 63.200 -0.023 0.000 1.093 104 S HN 0.563 nan 8.310 nan 0.000 0.472 105 Q N 3.551 123.311 119.800 -0.067 0.000 1.990 105 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 105 Q C 2.308 178.277 176.000 -0.050 0.000 0.980 105 Q CA 1.476 57.238 55.803 -0.067 0.000 0.832 105 Q CB -0.346 28.360 28.738 -0.053 0.000 0.897 105 Q HN 0.802 nan 8.270 nan 0.000 0.427 106 R N 0.971 121.450 120.500 -0.036 0.000 2.171 106 R HA -0.133 4.207 4.340 0.000 0.000 0.226 106 R C 0.508 176.793 176.300 -0.025 0.000 1.113 106 R CA 1.432 57.516 56.100 -0.027 0.000 0.887 106 R CB -1.130 29.159 30.300 -0.018 0.000 0.830 106 R HN 0.104 nan 8.270 nan 0.000 0.432 107 N N 0.763 119.453 118.700 -0.017 0.000 2.898 107 N HA 0.286 5.026 4.740 0.000 0.000 0.245 107 N C -0.784 174.724 175.510 -0.002 0.000 1.185 107 N CA 0.050 53.095 53.050 -0.008 0.000 0.879 107 N CB 1.263 39.752 38.487 0.003 0.000 1.157 107 N HN 0.527 nan 8.380 nan 0.000 0.503 108 G N 0.952 109.743 108.800 -0.015 0.000 3.814 108 G HA2 0.139 4.099 3.960 0.000 0.000 0.293 108 G HA3 0.139 4.099 3.960 0.000 0.000 0.293 108 G C 0.637 175.552 174.900 0.025 0.000 1.243 108 G CA -0.121 44.972 45.100 -0.012 0.000 1.053 108 G HN 0.514 nan 8.290 nan 0.000 0.562 109 I N -0.961 119.637 120.570 0.047 0.000 4.439 109 I HA 0.626 4.796 4.170 0.000 0.000 0.331 109 I C 0.868 177.087 176.117 0.170 0.000 1.345 109 I CA -0.499 60.852 61.300 0.085 0.000 1.193 109 I CB 0.561 38.567 38.000 0.009 0.000 1.221 109 I HN 0.073 nan 8.210 nan 0.000 0.429 110 A N 0.850 123.747 122.820 0.129 0.000 2.312 110 A HA 0.886 5.206 4.320 0.000 0.000 0.310 110 A C -2.656 174.997 177.584 0.114 0.000 1.139 110 A CA -1.593 50.530 52.037 0.143 0.000 0.886 110 A CB -0.109 18.945 19.000 0.090 0.000 1.350 110 A HN 0.086 nan 8.150 nan 0.000 0.479 111 P HA 0.183 nan 4.420 nan 0.000 0.271 111 P C -0.150 177.172 177.300 0.038 0.000 1.216 111 P CA 0.092 63.222 63.100 0.050 0.000 0.771 111 P CB 0.781 32.495 31.700 0.025 0.000 0.864 112 Q N 0.803 120.623 119.800 0.034 0.000 2.514 112 Q HA 0.058 4.398 4.340 0.000 0.000 0.208 112 Q C 0.684 176.697 176.000 0.021 0.000 0.938 112 Q CA 0.675 56.495 55.803 0.028 0.000 0.892 112 Q CB -1.029 27.729 28.738 0.033 0.000 1.050 112 Q HN 0.591 nan 8.270 nan 0.000 0.595 113 S N 2.099 117.811 115.700 0.021 0.000 2.563 113 S HA -0.015 4.455 4.470 0.000 0.000 0.284 113 S C 0.529 175.142 174.600 0.022 0.000 1.331 113 S CA -0.179 58.035 58.200 0.022 0.000 1.047 113 S CB 0.660 63.873 63.200 0.021 0.000 0.859 113 S HN 0.048 nan 8.310 nan 0.000 0.514 114 D N 2.380 122.797 120.400 0.027 0.000 2.221 114 D HA -0.063 4.577 4.640 0.000 0.000 0.204 114 D C 1.975 178.295 176.300 0.035 0.000 0.982 114 D CA 1.446 55.456 54.000 0.016 0.000 0.857 114 D CB -0.483 40.328 40.800 0.017 0.000 0.934 114 D HN 0.605 nan 8.370 nan 0.000 0.475 115 S N 0.495 116.254 115.700 0.098 0.000 2.338 115 S HA -0.122 4.348 4.470 0.000 0.000 0.218 115 S C 1.835 176.533 174.600 0.164 0.000 1.032 115 S CA 0.500 58.834 58.200 0.223 0.000 0.999 115 S CB -0.297 63.009 63.200 0.176 0.000 0.905 115 S HN 0.172 nan 8.310 nan 0.000 0.439 116 L N 2.001 123.256 121.223 0.052 0.000 2.072 116 L HA 0.137 4.477 4.340 0.000 0.000 0.205 116 L C 2.226 179.076 176.870 -0.032 0.000 1.079 116 L CA 1.596 56.436 54.840 0.000 0.000 0.752 116 L CB -0.762 41.283 42.059 -0.024 0.000 0.906 116 L HN 0.048 nan 8.230 nan 0.000 0.436 117 R N 0.410 120.897 120.500 -0.023 0.000 2.153 117 R HA -0.262 4.078 4.340 0.000 0.000 0.252 117 R C 2.355 178.602 176.300 -0.089 0.000 1.158 117 R CA 2.116 58.193 56.100 -0.039 0.000 0.975 117 R CB -0.511 29.775 30.300 -0.023 0.000 0.871 117 R HN 0.461 nan 8.270 nan 0.000 0.450 118 K N -0.379 119.953 120.400 -0.113 0.000 2.211 118 K HA -0.040 4.280 4.320 0.000 0.000 0.203 118 K C 1.767 178.086 176.600 -0.468 0.000 1.050 118 K CA 1.098 57.254 56.287 -0.218 0.000 0.945 118 K CB 0.022 32.377 32.500 -0.241 0.000 0.732 118 K HN 0.229 nan 8.250 nan 0.000 0.451 119 L N 0.441 121.437 121.223 -0.378 0.000 2.131 119 L HA -0.100 4.240 4.340 0.000 0.000 0.206 119 L C 2.266 178.900 176.870 -0.394 0.000 1.087 119 L CA 1.097 55.599 54.840 -0.564 0.000 0.767 119 L CB -0.483 41.446 42.059 -0.217 0.000 0.917 119 L HN 0.206 nan 8.230 nan 0.000 0.441 120 S N 0.192 115.775 115.700 -0.195 0.000 2.500 120 S HA -0.040 4.430 4.470 0.000 0.000 0.239 120 S C 1.327 175.892 174.600 -0.058 0.000 0.989 120 S CA 0.234 58.386 58.200 -0.079 0.000 0.951 120 S CB -1.281 61.902 63.200 -0.029 0.000 0.759 120 S HN 0.356 nan 8.310 nan 0.000 0.523 121 G N 1.236 109.951 108.800 -0.142 0.000 2.562 121 G HA2 0.297 4.257 3.960 0.000 0.000 0.233 121 G HA3 0.297 4.257 3.960 0.000 0.000 0.233 121 G C 0.626 175.613 174.900 0.144 0.000 1.266 121 G CA -0.084 45.013 45.100 -0.006 0.000 0.852 121 G HN 0.270 nan 8.290 nan 0.000 0.581 122 I N 0.645 121.311 120.570 0.161 0.000 2.202 122 I HA -0.111 4.059 4.170 0.000 0.000 0.242 122 I C 2.734 178.982 176.117 0.219 0.000 1.091 122 I CA 1.642 63.039 61.300 0.160 0.000 1.368 122 I CB -0.231 37.831 38.000 0.104 0.000 1.058 122 I HN 0.721 nan 8.210 nan 0.000 0.410 123 K N -0.510 120.043 120.400 0.255 0.000 2.589 123 K HA -0.173 4.147 4.320 0.000 0.000 0.195 123 K C 1.057 177.665 176.600 0.014 0.000 1.042 123 K CA 1.534 57.891 56.287 0.116 0.000 0.940 123 K CB -0.634 31.877 32.500 0.019 0.000 0.776 123 K HN 0.337 nan 8.250 nan 0.000 0.487 124 F N 0.708 120.672 119.950 0.024 0.000 2.680 124 F HA 0.251 4.778 4.527 0.000 0.000 0.290 124 F C 1.958 177.773 175.800 0.025 0.000 1.114 124 F CA -0.508 57.505 58.000 0.021 0.000 1.333 124 F CB -0.108 38.913 39.000 0.034 0.000 1.091 124 F HN -0.173 nan 8.300 nan 0.000 0.606 125 K N 1.487 122.028 120.400 0.235 0.000 2.259 125 K HA -0.198 4.122 4.320 0.000 0.000 0.206 125 K C 1.612 178.279 176.600 0.112 0.000 1.044 125 K CA 1.289 57.667 56.287 0.151 0.000 0.931 125 K CB -0.271 32.301 32.500 0.120 0.000 0.726 125 K HN 0.105 nan 8.250 nan 0.000 0.467 126 R N -0.079 120.469 120.500 0.081 0.000 2.447 126 R HA -0.087 4.253 4.340 0.000 0.000 0.215 126 R C 1.202 177.523 176.300 0.035 0.000 1.130 126 R CA 0.993 57.118 56.100 0.041 0.000 1.075 126 R CB -0.296 30.003 30.300 -0.002 0.000 0.824 126 R HN 0.388 nan 8.270 nan 0.000 0.484 127 I N -1.508 119.103 120.570 0.067 0.000 3.718 127 I HA -0.020 4.150 4.170 0.000 0.000 0.297 127 I C 0.564 176.752 176.117 0.117 0.000 1.220 127 I CA -0.484 60.848 61.300 0.052 0.000 1.381 127 I CB -0.182 37.850 38.000 0.054 0.000 1.238 127 I HN -0.033 nan 8.210 nan 0.000 0.448 128 N N 2.756 121.555 118.700 0.165 0.000 1.990 128 N HA -0.116 4.624 4.740 0.000 0.000 0.291 128 N C -0.720 174.998 175.510 0.346 0.000 1.249 128 N CA 0.972 54.164 53.050 0.236 0.000 0.808 128 N CB 0.055 38.650 38.487 0.180 0.000 1.040 128 N HN 0.270 nan 8.380 nan 0.000 0.484 129 F N 0.377 120.395 119.950 0.115 0.000 2.878 129 F HA 0.245 4.772 4.527 0.000 0.000 0.322 129 F C -0.908 174.983 175.800 0.151 0.000 1.154 129 F CA -1.326 56.734 58.000 0.100 0.000 0.896 129 F CB 0.307 39.341 39.000 0.057 0.000 1.313 129 F HN 0.434 nan 8.300 nan 0.000 0.451 130 D N 2.418 122.457 120.400 -0.601 0.000 2.971 130 D HA -0.273 4.367 4.640 0.000 0.000 0.212 130 D C -0.536 175.683 176.300 -0.135 0.000 1.243 130 D CA 1.103 54.763 54.000 -0.566 0.000 0.781 130 D CB -0.802 39.358 40.800 -1.068 0.000 0.894 130 D HN 0.721 nan 8.370 nan 0.000 0.392 131 N N 0.577 119.272 118.700 -0.007 0.000 3.124 131 N HA 0.097 4.837 4.740 0.000 0.000 0.284 131 N C 0.810 176.272 175.510 -0.080 0.000 1.209 131 N CA 0.156 53.189 53.050 -0.028 0.000 1.149 131 N CB 0.426 38.859 38.487 -0.089 0.000 1.434 131 N HN 0.246 nan 8.380 nan 0.000 0.529 132 S N -1.375 114.317 115.700 -0.014 0.000 2.523 132 S HA 0.009 4.479 4.470 0.000 0.000 0.217 132 S C 0.843 175.439 174.600 -0.006 0.000 0.996 132 S CA -0.551 57.635 58.200 -0.024 0.000 0.921 132 S CB 0.504 63.693 63.200 -0.018 0.000 0.829 132 S HN 0.201 nan 8.310 nan 0.000 0.495 133 S N 2.386 118.099 115.700 0.022 0.000 2.437 133 S HA 0.139 4.609 4.470 0.000 0.000 0.304 133 S C 1.141 175.754 174.600 0.022 0.000 1.167 133 S CA -0.289 57.947 58.200 0.060 0.000 1.106 133 S CB -0.126 63.188 63.200 0.191 0.000 1.099 133 S HN 0.558 nan 8.310 nan 0.000 0.524 134 E N 3.770 123.996 120.200 0.043 0.000 2.435 134 E HA -0.336 4.014 4.350 0.000 0.000 0.242 134 E C 0.508 177.107 176.600 -0.002 0.000 1.125 134 E CA 2.394 58.804 56.400 0.016 0.000 1.067 134 E CB -0.272 29.472 29.700 0.074 0.000 0.903 134 E HN 0.944 nan 8.360 nan 0.000 0.466 135 Y N -0.489 119.803 120.300 -0.013 0.000 2.184 135 Y HA -0.125 4.425 4.550 0.000 0.000 0.290 135 Y C 2.217 178.152 175.900 0.059 0.000 1.129 135 Y CA 1.228 59.380 58.100 0.086 0.000 1.144 135 Y CB -0.399 38.156 38.460 0.159 0.000 0.995 135 Y HN 0.210 nan 8.280 nan 0.000 0.513 136 I N 0.315 120.911 120.570 0.044 0.000 2.315 136 I HA -0.229 3.941 4.170 0.000 0.000 0.248 136 I C 2.288 178.375 176.117 -0.051 0.000 1.117 136 I CA 1.513 62.751 61.300 -0.104 0.000 1.404 136 I CB -0.613 36.986 38.000 -0.668 0.000 1.071 136 I HN 0.268 nan 8.210 nan 0.000 0.419 137 E N 0.361 120.490 120.200 -0.119 0.000 2.086 137 E HA -0.290 4.060 4.350 0.000 0.000 0.200 137 E C 1.705 178.249 176.600 -0.094 0.000 1.012 137 E CA 1.684 58.019 56.400 -0.109 0.000 0.812 137 E CB -0.146 29.478 29.700 -0.126 0.000 0.743 137 E HN 0.588 nan 8.360 nan 0.000 0.453 138 N N -0.140 118.470 118.700 -0.149 0.000 2.416 138 N HA -0.116 4.624 4.740 0.000 0.000 0.177 138 N C 1.442 176.936 175.510 -0.026 0.000 1.036 138 N CA 0.487 53.412 53.050 -0.207 0.000 0.901 138 N CB -0.243 37.889 38.487 -0.592 0.000 0.976 138 N HN 0.436 nan 8.380 nan 0.000 0.444 139 W N 2.842 124.103 121.300 -0.064 0.000 2.381 139 W HA -0.050 4.610 4.660 0.000 0.000 0.301 139 W C 1.432 177.941 176.519 -0.017 0.000 1.205 139 W CA 0.918 58.265 57.345 0.003 0.000 1.285 139 W CB -0.449 29.025 29.460 0.023 0.000 1.133 139 W HN 0.030 nan 8.180 nan 0.000 0.521 140 N N 1.073 119.922 118.700 0.250 0.000 2.028 140 N HA -0.193 4.547 4.740 0.000 0.000 0.194 140 N C 2.004 177.506 175.510 -0.013 0.000 1.050 140 N CA 2.235 55.375 53.050 0.150 0.000 0.848 140 N CB -1.129 37.427 38.487 0.115 0.000 1.038 140 N HN 0.213 nan 8.380 nan 0.000 0.423 141 L N 1.351 122.552 121.223 -0.037 0.000 2.270 141 L HA -0.208 4.132 4.340 0.000 0.000 0.217 141 L C 2.518 179.332 176.870 -0.093 0.000 1.107 141 L CA 1.136 55.937 54.840 -0.065 0.000 0.772 141 L CB -0.393 41.616 42.059 -0.083 0.000 0.902 141 L HN 0.336 nan 8.230 nan 0.000 0.439 142 Q N 0.057 119.770 119.800 -0.144 0.000 2.250 142 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 142 Q C 1.793 177.673 176.000 -0.201 0.000 0.941 142 Q CA 0.744 56.438 55.803 -0.182 0.000 0.872 142 Q CB 0.013 28.605 28.738 -0.243 0.000 0.965 142 Q HN 0.477 nan 8.270 nan 0.000 0.480 143 N N 1.063 119.628 118.700 -0.225 0.000 2.289 143 N HA -0.094 4.646 4.740 0.000 0.000 0.184 143 N C 1.329 176.794 175.510 -0.075 0.000 1.016 143 N CA 0.848 53.804 53.050 -0.157 0.000 0.872 143 N CB 0.107 38.548 38.487 -0.077 0.000 0.973 143 N HN 0.303 nan 8.380 nan 0.000 0.433 144 R N 0.008 120.472 120.500 -0.060 0.000 2.280 144 R HA 0.260 4.601 4.340 0.000 0.000 0.195 144 R C -0.121 176.153 176.300 -0.044 0.000 0.935 144 R CA -0.175 55.903 56.100 -0.036 0.000 1.033 144 R CB 0.523 30.810 30.300 -0.023 0.000 0.964 144 R HN 0.006 nan 8.270 nan 0.000 0.489 145 R N 1.326 121.789 120.500 -0.062 0.000 2.093 145 R HA -0.138 4.202 4.340 0.000 0.000 0.372 145 R C -0.963 175.308 176.300 -0.048 0.000 1.105 145 R CA 0.367 56.432 56.100 -0.058 0.000 0.794 145 R CB -1.239 29.033 30.300 -0.047 0.000 2.512 145 R HN 0.378 nan 8.270 nan 0.000 0.483 146 Q N 0.034 119.802 119.800 -0.053 0.000 2.814 146 Q HA 0.327 4.667 4.340 0.000 0.000 0.322 146 Q C -0.805 175.167 176.000 -0.047 0.000 0.861 146 Q CA -1.112 54.664 55.803 -0.045 0.000 0.773 146 Q CB 1.835 30.547 28.738 -0.043 0.000 1.423 146 Q HN 0.355 nan 8.270 nan 0.000 0.495 147 R N 1.909 122.384 120.500 -0.042 0.000 2.351 147 R HA 0.107 4.447 4.340 0.000 0.000 0.321 147 R C 0.311 176.575 176.300 -0.059 0.000 1.182 147 R CA 0.356 56.433 56.100 -0.039 0.000 1.011 147 R CB -0.084 30.198 30.300 -0.030 0.000 1.048 147 R HN 0.678 nan 8.270 nan 0.000 0.490 148 T N 0.631 115.150 114.554 -0.059 0.000 4.604 148 T HA 0.451 4.801 4.350 0.000 0.000 0.390 148 T C 0.735 175.358 174.700 -0.128 0.000 1.141 148 T CA 0.049 62.082 62.100 -0.111 0.000 0.919 148 T CB 0.285 69.131 68.868 -0.037 0.000 1.732 148 T HN 0.608 nan 8.240 nan 0.000 0.490 149 G N -0.040 108.648 108.800 -0.186 0.000 2.873 149 G HA2 0.364 4.324 3.960 0.000 0.000 0.507 149 G HA3 0.364 4.324 3.960 0.000 0.000 0.507 149 G C -1.208 173.514 174.900 -0.296 0.000 1.440 149 G CA -1.093 43.962 45.100 -0.074 0.000 1.016 149 G HN 0.588 nan 8.290 nan 0.000 0.615 150 F N 0.249 120.266 119.950 0.112 0.000 2.618 150 F HA 0.876 5.403 4.527 0.000 0.000 0.332 150 F C 0.688 176.591 175.800 0.172 0.000 1.061 150 F CA -1.122 56.915 58.000 0.061 0.000 0.974 150 F CB 2.192 41.192 39.000 -0.000 0.000 1.310 150 F HN 0.364 nan 8.300 nan 0.000 0.491 151 T N 2.072 116.678 114.554 0.085 0.000 2.792 151 T HA 0.690 5.040 4.350 0.000 0.000 0.280 151 T C -1.444 173.212 174.700 -0.072 0.000 0.990 151 T CA -0.352 61.828 62.100 0.134 0.000 0.960 151 T CB 0.382 69.285 68.868 0.058 0.000 0.939 151 T HN 0.217 nan 8.240 nan 0.000 0.439 152 F N 1.436 121.462 119.950 0.126 0.000 2.565 152 F HA 0.445 4.972 4.527 0.000 0.000 0.313 152 F C -0.020 175.862 175.800 0.137 0.000 1.091 152 F CA -1.340 56.729 58.000 0.115 0.000 0.915 152 F CB 1.287 40.332 39.000 0.075 0.000 1.208 152 F HN 0.533 nan 8.300 nan 0.000 0.453 153 H N 2.702 121.888 119.070 0.194 0.000 2.519 153 H HA 0.393 4.949 4.556 0.000 0.000 0.316 153 H C -0.303 175.090 175.328 0.109 0.000 1.065 153 H CA -1.129 54.989 56.048 0.118 0.000 1.264 153 H CB 0.873 30.675 29.762 0.066 0.000 1.413 153 H HN 0.599 nan 8.280 nan 0.000 0.465 154 K N 4.187 124.476 120.400 -0.186 0.000 3.689 154 K HA -0.122 4.198 4.320 0.000 0.000 0.276 154 K C -2.430 174.121 176.600 -0.082 0.000 0.932 154 K CA 0.485 56.651 56.287 -0.202 0.000 0.758 154 K CB -0.918 31.337 32.500 -0.407 0.000 1.500 154 K HN 0.632 nan 8.250 nan 0.000 0.448 155 P HA -0.125 nan 4.420 nan 0.000 0.269 155 P C -0.447 176.796 177.300 -0.095 0.000 1.211 155 P CA 0.209 63.276 63.100 -0.054 0.000 0.781 155 P CB 0.514 32.125 31.700 -0.149 0.000 0.877 156 N N 1.819 120.465 118.700 -0.091 0.000 3.044 156 N HA 0.123 4.863 4.740 0.000 0.000 0.254 156 N C 0.418 176.029 175.510 0.169 0.000 1.253 156 N CA -0.316 52.739 53.050 0.008 0.000 0.944 156 N CB -0.592 37.799 38.487 -0.160 0.000 1.217 156 N HN 0.239 nan 8.380 nan 0.000 0.498 157 I N 1.140 121.640 120.570 -0.118 0.000 3.265 157 I HA 0.326 4.496 4.170 0.000 0.000 0.282 157 I C -0.313 175.707 176.117 -0.162 0.000 1.207 157 I CA 0.415 61.584 61.300 -0.219 0.000 1.449 157 I CB 0.134 37.845 38.000 -0.482 0.000 1.121 157 I HN 0.125 nan 8.210 nan 0.000 0.442 158 F N 4.208 124.260 119.950 0.171 0.000 2.391 158 F HA 0.410 4.937 4.527 0.000 0.000 0.359 158 F C -1.897 173.995 175.800 0.154 0.000 1.122 158 F CA -2.559 55.526 58.000 0.141 0.000 1.120 158 F CB 0.239 39.328 39.000 0.148 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 -0.728 176.737 177.300 0.275 0.000 1.218 159 P CA -0.105 63.110 63.100 0.193 0.000 0.780 159 P CB 0.530 32.281 31.700 0.085 0.000 0.901 160 Y N 2.030 122.437 120.300 0.179 0.000 2.717 160 Y HA 0.152 4.702 4.550 0.000 0.000 0.330 160 Y C 0.358 176.368 175.900 0.183 0.000 1.217 160 Y CA 1.203 59.415 58.100 0.186 0.000 1.506 160 Y CB 0.289 38.840 38.460 0.150 0.000 1.268 160 Y HN 0.339 nan 8.280 nan 0.000 0.561 161 S N 5.112 120.581 115.700 -0.386 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.584 172.837 174.600 -0.297 0.000 1.176 161 S CA -0.179 57.930 58.200 -0.153 0.000 1.014 161 S CB 0.256 63.566 63.200 0.183 0.000 1.071 161 S HN 1.103 nan 8.310 nan 0.000 0.478 162 A N 3.354 125.956 122.820 -0.363 0.000 2.375 162 A HA 0.872 5.192 4.320 0.000 0.000 0.291 162 A C -0.115 177.234 177.584 -0.391 0.000 1.160 162 A CA -0.436 51.391 52.037 -0.349 0.000 0.747 162 A CB 1.349 20.227 19.000 -0.203 0.000 1.170 162 A HN 0.958 nan 8.150 nan 0.000 0.458 163 S N 1.053 116.192 115.700 -0.935 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.541 172.262 174.600 -1.327 0.000 1.209 163 S CA -0.262 57.392 58.200 -0.912 0.000 0.884 163 S CB 0.929 63.760 63.200 -0.615 0.000 1.244 163 S HN 1.646 nan 8.310 nan 0.000 0.540 164 F N -0.630 118.777 119.950 -0.905 0.000 2.685 164 F HA 0.848 5.375 4.527 0.000 0.000 0.315 164 F C -1.000 174.771 175.800 -0.049 0.000 1.126 164 F CA -0.636 57.058 58.000 -0.509 0.000 0.950 164 F CB 1.589 40.521 39.000 -0.113 0.000 1.360 164 F HN 0.379 nan 8.300 nan 0.000 0.469 165 T N 2.848 117.638 114.554 0.393 0.000 3.031 165 T HA 0.461 4.811 4.350 0.000 0.000 0.305 165 T C -1.028 173.818 174.700 0.244 0.000 0.985 165 T CA -0.461 61.800 62.100 0.270 0.000 1.008 165 T CB 1.204 70.242 68.868 0.282 0.000 1.005 165 T HN 0.647 nan 8.240 nan 0.000 0.444 166 L N 4.054 125.400 121.223 0.205 0.000 2.268 166 L HA 0.377 4.717 4.340 0.000 0.000 0.289 166 L C 1.187 178.037 176.870 -0.033 0.000 1.064 166 L CA -0.660 54.209 54.840 0.048 0.000 0.824 166 L CB 0.507 42.557 42.059 -0.014 0.000 1.202 166 L HN 0.629 nan 8.230 nan 0.000 0.433 167 N N 2.600 121.253 118.700 -0.078 0.000 2.416 167 N HA -0.015 4.725 4.740 0.000 0.000 0.177 167 N C 0.519 175.969 175.510 -0.100 0.000 1.036 167 N CA 0.667 53.667 53.050 -0.083 0.000 0.901 167 N CB 0.477 38.907 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.031 121.456 120.500 -0.124 0.000 2.515 168 R HA 0.275 4.615 4.340 0.000 0.000 0.291 168 R C -1.397 174.791 176.300 -0.187 0.000 1.046 168 R CA -0.178 55.844 56.100 -0.130 0.000 0.914 168 R CB 1.275 31.510 30.300 -0.109 0.000 1.191 168 R HN 0.075 nan 8.270 nan 0.000 0.435 169 S N 3.081 118.658 115.700 -0.204 0.000 2.625 169 S HA 0.560 5.030 4.470 0.000 0.000 0.271 169 S C -1.545 172.879 174.600 -0.293 0.000 1.161 169 S CA -0.890 57.117 58.200 -0.320 0.000 0.820 169 S CB 2.399 65.372 63.200 -0.379 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.952 118.605 119.800 -0.404 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.039 172.727 176.000 -0.390 0.000 1.007 170 Q CA -1.747 53.886 55.803 -0.284 0.000 0.801 170 Q CB 0.211 28.853 28.738 -0.161 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.227 nan 4.420 nan 0.000 0.217 171 P C 1.130 178.474 177.300 0.074 0.000 1.158 171 P CA 3.346 66.411 63.100 -0.058 0.000 0.887 171 P CB -0.050 31.649 31.700 -0.002 0.000 0.792 172 A N -1.785 121.058 122.820 0.039 0.000 2.121 172 A HA -0.135 4.185 4.320 0.000 0.000 0.218 172 A C 0.345 178.066 177.584 0.229 0.000 1.154 172 A CA 0.961 53.076 52.037 0.130 0.000 0.679 172 A CB -1.497 17.550 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.531 118.534 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.167 175.522 175.328 0.045 0.000 1.176 173 H CA 0.941 56.947 56.048 -0.071 0.000 1.142 173 H CB -1.183 28.562 29.762 -0.028 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.179 119.298 120.400 0.129 0.000 2.433 174 D HA 0.097 4.737 4.640 0.000 0.000 0.211 174 D C 0.328 176.823 176.300 0.325 0.000 1.114 174 D CA 0.063 54.220 54.000 0.263 0.000 0.837 174 D CB 0.462 41.381 40.800 0.197 0.000 0.984 174 D HN 0.392 nan 8.370 nan 0.000 0.505 175 N N 0.513 119.262 118.700 0.082 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.481 173.905 175.510 -0.207 0.000 1.466 175 N CA -0.299 52.840 53.050 0.149 0.000 0.751 175 N CB 0.179 38.845 38.487 0.297 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.431 121.190 121.223 -0.773 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.129 176.839 176.870 -0.267 0.000 1.059 176 L CA -0.671 53.787 54.840 -0.636 0.000 0.801 176 L CB 1.412 42.925 42.059 -0.911 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.047 120.557 119.600 -0.151 0.000 2.322 177 M HA 0.636 5.116 4.480 0.000 0.000 0.285 177 M C -0.893 175.208 176.300 -0.331 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.754 34.310 32.600 -0.073 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.274 110.615 108.800 -0.764 0.000 2.360 178 G HA2 0.483 4.443 3.960 0.000 0.000 0.276 178 G HA3 0.483 4.443 3.960 0.000 0.000 0.276 178 G C -1.446 172.853 174.900 -1.001 0.000 1.256 178 G CA 0.123 44.834 45.100 -0.649 0.000 0.890 178 G HN 0.918 nan 8.290 nan 0.000 0.486 179 T N -1.993 112.324 114.554 -0.395 0.000 2.896 179 T HA 0.754 5.104 4.350 0.000 0.000 0.297 179 T C -0.240 174.584 174.700 0.208 0.000 1.108 179 T CA -0.372 61.649 62.100 -0.132 0.000 1.004 179 T CB 1.859 70.786 68.868 0.098 0.000 1.159 179 T HN 1.523 nan 8.240 nan 0.000 0.499 180 M N 0.607 120.238 119.600 0.051 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.954 174.011 176.300 -0.557 0.000 1.192 180 M CA -0.861 54.227 55.300 -0.354 0.000 0.886 180 M CB 2.245 34.482 32.600 -0.604 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.934 122.925 121.300 -0.514 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.822 173.771 176.519 0.123 0.000 1.233 181 W CA -1.137 56.060 57.345 -0.246 0.000 1.176 181 W CB 1.001 30.239 29.460 -0.369 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.373 124.878 121.223 0.471 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.888 175.126 176.870 0.240 0.000 0.971 182 L CA -0.640 54.359 54.840 0.266 0.000 0.857 182 L CB 1.304 43.484 42.059 0.202 0.000 1.226 182 L HN 0.463 nan 8.230 nan 0.000 0.408 183 N N 4.875 123.696 118.700 0.201 0.000 2.424 183 N HA 0.862 5.602 4.740 0.000 0.000 0.271 183 N C -1.019 174.592 175.510 0.168 0.000 0.985 183 N CA -0.258 52.854 53.050 0.103 0.000 0.921 183 N CB 2.104 40.592 38.487 0.002 0.000 1.149 183 N HN 0.767 nan 8.380 nan 0.000 0.492 184 A N 0.615 123.617 122.820 0.304 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.687 178.508 177.584 0.394 0.000 1.054 184 A CA -0.028 52.229 52.037 0.367 0.000 0.756 184 A CB 0.621 19.834 19.000 0.354 0.000 1.293 184 A HN 0.825 nan 8.150 nan 0.000 0.395 185 G N 1.880 110.900 108.800 0.367 0.000 2.601 185 G HA2 -0.183 3.777 3.960 0.000 0.000 0.306 185 G HA3 -0.183 3.777 3.960 0.000 0.000 0.306 185 G C 1.269 176.259 174.900 0.149 0.000 1.172 185 G CA 1.316 46.554 45.100 0.231 0.000 0.966 185 G HN 2.339 nan 8.290 nan 0.000 0.542 186 S N 0.364 116.153 115.700 0.149 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.303 175.120 174.600 0.362 0.000 0.994 186 S CA 1.033 59.298 58.200 0.110 0.000 0.956 186 S CB 0.872 64.095 63.200 0.038 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.652 121.119 120.200 0.445 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.534 175.237 176.600 0.285 0.000 0.892 187 E CA -0.928 55.681 56.400 0.348 0.000 0.775 187 E CB 1.503 31.329 29.700 0.209 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.766 123.436 120.570 0.167 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.739 175.434 176.117 0.093 0.000 1.056 188 I CA -0.594 60.745 61.300 0.065 0.000 1.057 188 I CB 2.099 40.081 38.000 -0.030 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.713 124.589 119.800 0.126 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.590 174.544 176.000 0.223 0.000 1.048 189 Q CA -0.643 55.242 55.803 0.136 0.000 0.792 189 Q CB 3.714 32.510 28.738 0.097 0.000 1.280 189 Q HN 0.472 nan 8.270 nan 0.000 0.441 190 V N 1.116 121.081 119.914 0.085 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.787 174.293 176.094 -0.023 0.000 1.099 190 V CA -0.344 61.945 62.300 -0.019 0.000 0.920 190 V CB 1.912 33.549 31.823 -0.311 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.131 126.960 122.820 0.013 0.000 2.386 191 A HA 0.963 5.283 4.320 0.000 0.000 0.311 191 A C -0.076 177.499 177.584 -0.015 0.000 1.068 191 A CA -0.146 51.922 52.037 0.052 0.000 0.743 191 A CB 1.881 20.996 19.000 0.192 0.000 1.258 191 A HN 1.657 nan 8.150 nan 0.000 0.429 192 G N 0.707 109.399 108.800 -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 -0.729 173.709 174.900 -0.770 0.000 1.194 192 G CA -0.481 43.841 45.100 -1.296 0.000 0.922 192 G HN 0.999 nan 8.290 nan 0.000 0.467 193 F N 0.540 120.271 119.950 -0.365 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.032 174.975 175.800 0.345 0.000 1.076 193 F CA -1.809 56.277 58.000 0.143 0.000 0.921 193 F CB 2.779 41.966 39.000 0.311 0.000 1.209 193 F HN 0.314 nan 8.300 nan 0.000 0.462 194 D N 1.938 122.668 120.400 0.550 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.135 176.411 176.300 0.409 0.000 1.336 194 D CA -0.507 53.722 54.000 0.382 0.000 0.976 194 D CB 0.437 41.374 40.800 0.229 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.504 121.902 120.300 0.164 0.000 2.256 195 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 195 Y C 2.454 178.216 175.900 -0.230 0.000 1.155 195 Y CA 1.078 59.254 58.100 0.126 0.000 1.203 195 Y CB 0.256 38.791 38.460 0.125 0.000 0.980 195 Y HN 0.415 nan 8.280 nan 0.000 0.530 196 S N -1.162 114.384 115.700 -0.257 0.000 2.603 196 S HA -0.094 4.376 4.470 0.000 0.000 0.220 196 S C 1.090 175.420 174.600 -0.450 0.000 0.967 196 S CA 0.186 57.890 58.200 -0.827 0.000 0.920 196 S CB -0.620 62.370 63.200 -0.351 0.000 0.773 196 S HN 0.544 nan 8.310 nan 0.000 0.529 197 C N 1.010 120.168 119.300 -0.236 0.000 4.235 197 C HA -0.135 4.325 4.460 0.000 0.000 0.301 197 C C 1.401 176.262 174.990 -0.214 0.000 1.409 197 C CA 0.162 59.012 59.018 -0.280 0.000 2.024 197 C CB -3.003 24.380 27.740 -0.596 0.000 1.286 197 C HN 2.152 nan 8.230 nan 0.000 0.746 198 A N -0.831 121.906 122.820 -0.138 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 1.437 53.410 52.037 -0.107 0.000 0.813 198 A CB -1.791 17.147 19.000 -0.103 0.000 1.009 198 A HN 1.998 nan 8.150 nan 0.000 0.545 199 I N 0.138 120.658 120.570 -0.083 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.391 177.510 176.117 0.004 0.000 1.111 199 I CA 2.504 63.791 61.300 -0.023 0.000 1.382 199 I CB -0.219 37.795 38.000 0.024 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.530 119.231 118.700 0.002 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.032 175.529 175.510 -0.021 0.000 1.151 200 N CA 0.395 53.449 53.050 0.005 0.000 0.867 200 N CB 0.356 38.859 38.487 0.026 0.000 1.043 200 N HN 0.299 nan 8.380 nan 0.000 0.516 201 A N 2.085 124.880 122.820 -0.043 0.000 2.316 201 A HA 0.457 4.777 4.320 0.000 0.000 0.284 201 A C -2.164 175.385 177.584 -0.057 0.000 1.115 201 A CA -1.265 50.734 52.037 -0.064 0.000 0.812 201 A CB 0.180 19.124 19.000 -0.094 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.179 nan 4.420 nan 0.000 0.263 202 P C 0.454 177.722 177.300 -0.054 0.000 1.195 202 P CA 1.456 64.525 63.100 -0.052 0.000 0.762 202 P CB 0.917 32.583 31.700 -0.058 0.000 0.799 203 A N 3.916 126.712 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.815 178.375 177.584 -0.040 0.000 1.351 203 A CA 1.216 53.231 52.037 -0.036 0.000 0.904 203 A CB -2.968 16.009 19.000 -0.038 0.000 1.076 203 A HN 0.712 nan 8.150 nan 0.000 0.729 204 N N -2.189 116.484 118.700 -0.046 0.000 2.721 204 N HA -0.185 4.555 4.740 0.000 0.000 0.249 204 N C -0.372 175.098 175.510 -0.066 0.000 1.072 204 N CA 1.393 54.411 53.050 -0.054 0.000 0.710 204 N CB -1.077 37.384 38.487 -0.043 0.000 0.993 204 N HN 0.857 nan 8.380 nan 0.000 0.547 205 I N -0.115 120.408 120.570 -0.079 0.000 2.533 205 I HA 0.256 4.426 4.170 0.000 0.000 0.290 205 I C -0.232 175.792 176.117 -0.155 0.000 1.056 205 I CA -0.804 60.441 61.300 -0.093 0.000 1.057 205 I CB 1.974 39.930 38.000 -0.073 0.000 1.240 205 I HN -0.061 nan 8.210 nan 0.000 0.423 206 Q N 5.033 124.706 119.800 -0.211 0.000 2.322 206 Q HA 0.365 4.705 4.340 0.000 0.000 0.265 206 Q C -0.827 174.803 176.000 -0.618 0.000 0.985 206 Q CA -0.564 54.993 55.803 -0.410 0.000 0.849 206 Q CB 1.696 30.169 28.738 -0.442 0.000 1.274 206 Q HN 0.502 nan 8.270 nan 0.000 0.449 207 Q N 3.066 122.496 119.800 -0.616 0.000 2.259 207 Q HA 0.569 4.909 4.340 0.000 0.000 0.249 207 Q C -1.579 173.874 176.000 -0.912 0.000 0.914 207 Q CA 0.145 55.604 55.803 -0.574 0.000 0.904 207 Q CB 0.611 29.147 28.738 -0.337 0.000 1.213 207 Q HN 0.633 nan 8.270 nan 0.000 0.428 208 F N 0.851 120.506 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.236 175.169 175.800 -0.659 0.000 1.069 208 F CA -0.864 56.720 58.000 -0.694 0.000 0.953 208 F CB 2.314 40.584 39.000 -1.218 0.000 1.322 208 F HN 0.557 nan 8.300 nan 0.000 0.479 209 E N 0.518 120.596 120.200 -0.203 0.000 2.363 209 E HA 0.311 4.661 4.350 0.000 0.000 0.281 209 E C -2.225 174.430 176.600 0.091 0.000 0.953 209 E CA -0.753 55.608 56.400 -0.065 0.000 0.778 209 E CB 1.975 31.625 29.700 -0.083 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.586 122.670 119.070 0.024 0.000 2.840 210 H HA 0.507 5.063 4.556 0.000 0.000 0.340 210 H C -1.532 173.721 175.328 -0.125 0.000 1.004 210 H CA -0.323 55.684 56.048 -0.069 0.000 1.288 210 H CB 0.831 30.605 29.762 0.020 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.484 125.724 120.570 -0.551 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.738 175.033 176.117 -0.576 0.000 1.001 211 I CA -0.987 60.054 61.300 -0.431 0.000 1.119 211 I CB 1.967 39.811 38.000 -0.261 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.772 125.454 119.914 -0.387 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.498 175.555 176.094 -0.069 0.000 1.027 212 V CA -0.697 61.419 62.300 -0.307 0.000 0.855 212 V CB 1.638 33.226 31.823 -0.392 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.752 124.533 119.800 -0.031 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.813 175.261 176.000 0.123 0.000 0.964 213 Q CA -0.448 55.384 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 2.298 123.623 121.223 0.171 0.000 2.417 214 L HA 0.233 4.573 4.340 0.000 0.000 0.268 214 L C 1.377 178.290 176.870 0.072 0.000 1.158 214 L CA -0.446 54.487 54.840 0.155 0.000 0.819 214 L CB 0.374 42.490 42.059 0.094 0.000 1.112 214 L HN 0.570 nan 8.230 nan 0.000 0.458 215 R N 1.138 121.676 120.500 0.064 0.000 2.240 215 R HA 0.155 4.495 4.340 0.000 0.000 0.203 215 R C 0.160 176.484 176.300 0.041 0.000 1.011 215 R CA 0.381 56.516 56.100 0.058 0.000 1.007 215 R CB -0.103 30.250 30.300 0.089 0.000 0.911 215 R HN 0.528 nan 8.270 nan 0.000 0.468 216 R N -0.174 120.332 120.500 0.010 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.841 175.394 176.300 -0.108 0.000 0.998 216 R CA -1.015 55.065 56.100 -0.033 0.000 0.900 216 R CB 1.937 32.236 30.300 -0.001 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.380 123.219 119.914 -0.126 0.000 2.715 217 V HA 0.240 4.360 4.120 0.000 0.000 0.299 217 V C 0.461 176.386 176.094 -0.282 0.000 1.054 217 V CA -0.061 62.114 62.300 -0.208 0.000 1.077 217 V CB 0.807 32.552 31.823 -0.130 0.000 0.972 217 V HN 0.400 nan 8.190 nan 0.000 0.484 218 L N 4.603 125.512 121.223 -0.523 0.000 2.322 218 L HA 0.543 4.883 4.340 0.000 0.000 0.281 218 L C 0.087 176.753 176.870 -0.340 0.000 1.014 218 L CA -0.202 54.369 54.840 -0.448 0.000 0.815 218 L CB 2.082 43.812 42.059 -0.548 0.000 1.247 218 L HN 0.629 nan 8.230 nan 0.000 0.421 219 T N -0.355 114.128 114.554 -0.118 0.000 2.950 219 T HA 0.287 4.638 4.350 0.000 0.000 0.288 219 T C 0.270 175.005 174.700 0.059 0.000 1.035 219 T CA -0.341 61.760 62.100 0.003 0.000 1.028 219 T CB 1.644 70.521 68.868 0.016 0.000 1.109 219 T HN 0.711 nan 8.240 nan 0.000 0.514 220 T N 0.699 115.302 114.554 0.082 0.000 4.096 220 T HA -0.159 4.191 4.350 0.000 0.000 0.343 220 T C 0.177 174.930 174.700 0.089 0.000 0.756 220 T CA 0.524 62.670 62.100 0.077 0.000 1.914 220 T CB -1.559 67.350 68.868 0.069 0.000 1.873 220 T HN 0.984 nan 8.240 nan 0.000 0.850 221 A N 0.994 123.886 122.820 0.119 0.000 2.362 221 A HA 0.556 4.876 4.320 0.000 0.000 0.276 221 A C 0.704 178.312 177.584 0.040 0.000 1.153 221 A CA -0.083 52.028 52.037 0.124 0.000 0.813 221 A CB 0.471 19.632 19.000 0.269 0.000 1.081 221 A HN 0.368 nan 8.150 nan 0.000 0.507 222 T N 3.705 118.290 114.554 0.052 0.000 2.743 222 T HA 0.543 4.893 4.350 0.000 0.000 0.292 222 T C -0.208 174.510 174.700 0.031 0.000 0.972 222 T CA 0.280 62.394 62.100 0.023 0.000 0.967 222 T CB -0.035 68.859 68.868 0.044 0.000 0.926 222 T HN 0.450 nan 8.240 nan 0.000 0.459 223 I N 2.291 122.852 120.570 -0.014 0.000 2.608 223 I HA 0.349 4.519 4.170 0.000 0.000 0.295 223 I C 0.138 176.268 176.117 0.020 0.000 1.049 223 I CA -0.804 60.509 61.300 0.022 0.000 1.063 223 I CB 2.417 40.420 38.000 0.004 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.507 121.099 114.554 0.064 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.638 174.117 174.700 0.092 0.000 0.973 224 T CA -0.358 61.781 62.100 0.064 0.000 0.996 224 T CB 0.946 69.856 68.868 0.071 0.000 0.927 224 T HN 0.224 nan 8.240 nan 0.000 0.456 225 L N 5.538 126.824 121.223 0.105 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.542 175.471 176.870 0.238 0.000 0.996 225 L CA -0.745 54.195 54.840 0.166 0.000 0.822 225 L CB 1.245 43.401 42.059 0.162 0.000 1.256 225 L HN 0.629 nan 8.230 nan 0.000 0.413 226 L N 6.220 127.534 121.223 0.153 0.000 2.388 226 L HA 0.641 4.981 4.340 0.000 0.000 0.264 226 L C -2.374 174.359 176.870 -0.227 0.000 0.998 226 L CA -1.719 53.116 54.840 -0.010 0.000 0.817 226 L CB 2.853 44.890 42.059 -0.038 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 -1.398 175.717 177.300 -0.310 0.000 1.244 227 P CA 0.017 62.725 63.100 -0.653 0.000 0.801 227 P CB 0.852 31.940 31.700 -1.021 0.000 1.006 228 D N -1.691 118.581 120.400 -0.215 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.853 175.394 176.300 -0.088 0.000 3.140 228 D CA 0.636 54.562 54.000 -0.123 0.000 2.729 228 D CB -1.169 39.571 40.800 -0.100 0.000 1.225 228 D HN 0.525 nan 8.370 nan 0.000 0.945 229 A N 2.069 124.867 122.820 -0.037 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.142 178.698 177.584 -0.047 0.000 1.321 229 A CA -0.473 51.558 52.037 -0.009 0.000 0.804 229 A CB 0.422 19.505 19.000 0.138 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.106 121.268 120.200 -0.063 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.910 178.462 176.600 -0.079 0.000 0.998 230 E CA 1.443 57.823 56.400 -0.033 0.000 0.806 230 E CB -0.000 29.699 29.700 -0.002 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.290 120.630 120.500 -0.266 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.603 176.296 176.300 -1.012 0.000 1.131 231 R CA 1.102 56.884 56.100 -0.530 0.000 0.982 231 R CB 0.014 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 -0.869 118.925 119.950 -0.260 0.000 2.855 232 F HA 0.295 4.822 4.527 0.000 0.000 0.317 232 F C 0.670 176.331 175.800 -0.231 0.000 1.169 232 F CA -0.575 57.258 58.000 -0.279 0.000 1.299 232 F CB 1.373 40.351 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.056 115.597 115.700 -0.264 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.132 174.405 174.600 -0.105 0.000 0.994 233 S CA -0.246 57.884 58.200 -0.117 0.000 0.956 233 S CB -0.140 63.057 63.200 -0.006 0.000 0.870 233 S HN 0.324 nan 8.310 nan 0.000 0.494 234 F N 0.166 120.073 119.950 -0.072 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.339 172.371 175.800 -0.151 0.000 1.057 234 F CA -3.688 54.248 58.000 -0.106 0.000 0.957 234 F CB -0.486 38.478 39.000 -0.061 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.274 nan 4.420 nan 0.000 0.264 235 P C -1.078 176.321 177.300 0.166 0.000 1.193 235 P CA 0.012 63.121 63.100 0.016 0.000 0.763 235 P CB 0.507 32.279 31.700 0.120 0.000 0.810 236 R N 1.471 122.026 120.500 0.090 0.000 2.740 236 R HA 0.641 4.981 4.340 0.000 0.000 0.273 236 R C -1.447 174.891 176.300 0.063 0.000 0.998 236 R CA -1.111 55.046 56.100 0.095 0.000 0.900 236 R CB 2.084 32.393 30.300 0.015 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.070 123.978 119.914 -0.010 0.000 2.378 237 V HA 0.477 4.597 4.120 0.000 0.000 0.288 237 V C -0.320 175.606 176.094 -0.280 0.000 1.016 237 V CA -0.451 61.796 62.300 -0.089 0.000 0.840 237 V CB 1.359 33.173 31.823 -0.014 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 3.702 123.899 120.570 -0.621 0.000 2.693 238 I HA 0.472 4.642 4.170 0.000 0.000 0.303 238 I C 0.046 175.851 176.117 -0.521 0.000 1.025 238 I CA -0.813 60.038 61.300 -0.749 0.000 1.086 238 I CB 2.050 39.151 38.000 -1.498 0.000 1.268 238 I HN 0.462 nan 8.210 nan 0.000 0.440 239 N N 2.322 120.932 118.700 -0.149 0.000 2.525 239 N HA 0.140 4.880 4.740 0.000 0.000 0.271 239 N C -0.368 175.349 175.510 0.345 0.000 1.194 239 N CA -0.108 52.986 53.050 0.072 0.000 0.964 239 N CB 0.901 39.448 38.487 0.101 0.000 1.126 239 N HN 0.673 nan 8.380 nan 0.000 0.452 240 S N 1.694 117.598 115.700 0.340 0.000 2.600 240 S HA 0.336 4.806 4.470 0.000 0.000 0.265 240 S C 1.485 176.347 174.600 0.436 0.000 1.325 240 S CA -0.184 58.263 58.200 0.412 0.000 1.002 240 S CB 0.720 64.020 63.200 0.167 0.000 0.921 240 S HN 0.664 nan 8.310 nan 0.000 0.554 241 A N 1.331 124.412 122.820 0.436 0.000 1.948 241 A HA -0.180 4.140 4.320 0.000 0.000 0.220 241 A C 1.720 179.370 177.584 0.109 0.000 1.177 241 A CA 1.886 54.039 52.037 0.194 0.000 0.636 241 A CB -1.112 17.955 19.000 0.111 0.000 0.815 241 A HN 0.980 nan 8.150 nan 0.000 0.449 242 D N -2.262 118.213 120.400 0.124 0.000 2.340 242 D HA 0.253 4.893 4.640 0.000 0.000 0.220 242 D C 1.214 177.564 176.300 0.083 0.000 1.039 242 D CA 0.944 54.994 54.000 0.084 0.000 0.866 242 D CB -0.722 40.124 40.800 0.078 0.000 0.913 242 D HN 0.827 nan 8.370 nan 0.000 0.523 243 G N 0.118 108.983 108.800 0.108 0.000 2.189 243 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 243 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 243 G C 1.202 176.148 174.900 0.077 0.000 0.975 243 G CA 0.646 45.801 45.100 0.091 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.552 121.317 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.359 178.983 177.584 0.066 0.000 1.156 244 A CA 2.533 54.611 52.037 0.069 0.000 0.683 244 A CB 0.105 19.148 19.000 0.071 0.000 0.808 244 A HN 1.454 nan 8.150 nan 0.000 0.455 245 T N -2.364 112.233 114.554 0.073 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.269 173.459 174.700 0.047 0.000 1.312 245 T CA 0.274 62.407 62.100 0.055 0.000 1.023 245 T CB 1.211 70.116 68.868 0.061 0.000 1.612 245 T HN 0.467 nan 8.240 nan 0.000 0.487 246 T N 0.598 115.170 114.554 0.029 0.000 2.893 246 T HA 0.753 5.103 4.350 0.000 0.000 0.293 246 T C -0.873 173.856 174.700 0.048 0.000 1.027 246 T CA -0.896 61.207 62.100 0.005 0.000 0.988 246 T CB 1.193 70.042 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.796 122.992 121.300 -0.174 0.000 2.655 247 W HA 0.695 5.355 4.660 0.000 0.000 0.358 247 W C -1.719 174.862 176.519 0.104 0.000 1.100 247 W CA -1.802 55.488 57.345 -0.092 0.000 1.195 247 W CB 0.540 29.857 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.540 123.015 120.300 0.292 0.000 2.341 248 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 248 Y C -1.771 174.383 175.900 0.422 0.000 1.014 248 Y CA -2.667 55.559 58.100 0.210 0.000 1.111 248 Y CB 0.976 39.554 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.090 126.835 119.950 -0.343 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.069 174.353 175.800 -0.631 0.000 1.125 249 F CA -1.295 56.510 58.000 -0.324 0.000 0.989 249 F CB 0.934 39.725 39.000 -0.348 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.722 125.945 118.700 -0.795 0.000 2.841 250 N HA 0.419 5.159 4.740 0.000 0.000 0.257 250 N C -3.084 171.928 175.510 -0.830 0.000 1.396 250 N CA -2.250 50.235 53.050 -0.941 0.000 0.823 250 N CB 0.949 38.801 38.487 -1.059 0.000 1.162 250 N HN 0.122 nan 8.380 nan 0.000 0.503 251 P HA 0.084 nan 4.420 nan 0.000 0.271 251 P C -0.858 176.283 177.300 -0.266 0.000 1.218 251 P CA -0.293 62.423 63.100 -0.639 0.000 0.780 251 P CB 1.445 32.716 31.700 -0.714 0.000 0.901 252 V N 4.257 124.120 119.914 -0.085 0.000 2.577 252 V HA 0.398 4.518 4.120 0.000 0.000 0.303 252 V C -0.928 175.212 176.094 0.076 0.000 1.042 252 V CA -0.954 61.360 62.300 0.023 0.000 0.872 252 V CB 1.332 33.210 31.823 0.092 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.273 127.876 120.570 0.054 0.000 2.385 253 I HA 0.501 4.671 4.170 0.000 0.000 0.294 253 I C -0.233 175.927 176.117 0.071 0.000 0.988 253 I CA -0.319 61.018 61.300 0.062 0.000 1.265 253 I CB 1.330 39.348 38.000 0.029 0.000 1.388 253 I HN 0.460 nan 8.210 nan 0.000 0.480 254 L N 5.693 126.962 121.223 0.078 0.000 2.323 254 L HA 0.527 4.867 4.340 0.000 0.000 0.265 254 L C 0.363 177.268 176.870 0.058 0.000 1.012 254 L CA -0.800 54.082 54.840 0.069 0.000 0.820 254 L CB 0.899 42.999 42.059 0.068 0.000 1.334 254 L HN 0.357 nan 8.230 nan 0.000 0.427 255 R N 2.147 122.677 120.500 0.050 0.000 2.491 255 R HA 0.254 4.594 4.340 0.000 0.000 0.283 255 R C -2.307 174.049 176.300 0.093 0.000 1.072 255 R CA -1.629 54.497 56.100 0.043 0.000 1.048 255 R CB -0.200 30.125 30.300 0.043 0.000 0.983 255 R HN 0.340 nan 8.270 nan 0.000 0.450 256 P HA 0.031 nan 4.420 nan 0.000 0.271 256 P C -0.523 176.914 177.300 0.228 0.000 1.220 256 P CA -0.217 63.006 63.100 0.205 0.000 0.768 256 P CB 0.557 32.358 31.700 0.168 0.000 0.848 257 N N 3.399 122.234 118.700 0.225 0.000 2.473 257 N HA 0.124 4.864 4.740 0.000 0.000 0.291 257 N C 0.027 175.639 175.510 0.171 0.000 1.083 257 N CA -0.264 52.888 53.050 0.170 0.000 0.951 257 N CB 0.046 38.604 38.487 0.118 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.977 119.756 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.131 174.458 175.510 0.131 0.000 1.031 258 N CA 0.409 53.519 53.050 0.100 0.000 0.720 258 N CB -1.260 37.265 38.487 0.062 0.000 0.930 258 N HN 0.289 nan 8.380 nan 0.000 0.543 259 V N 0.592 120.605 119.914 0.165 0.000 2.585 259 V HA 0.029 4.149 4.120 0.000 0.000 0.296 259 V C 0.859 177.007 176.094 0.091 0.000 1.035 259 V CA 0.563 62.976 62.300 0.188 0.000 1.084 259 V CB 0.895 32.856 31.823 0.230 0.000 0.953 259 V HN 0.162 nan 8.190 nan 0.000 0.483 260 E N 3.544 123.807 120.200 0.105 0.000 2.281 260 E HA 0.460 4.810 4.350 0.000 0.000 0.266 260 E C -1.558 175.066 176.600 0.040 0.000 0.893 260 E CA -0.540 55.892 56.400 0.053 0.000 0.798 260 E CB 2.464 32.181 29.700 0.029 0.000 1.245 260 E HN 0.423 nan 8.360 nan 0.000 0.410 261 V N 3.115 123.044 119.914 0.026 0.000 2.398 261 V HA 0.300 4.420 4.120 0.000 0.000 0.286 261 V C -0.262 175.744 176.094 -0.147 0.000 1.026 261 V CA -0.551 61.703 62.300 -0.076 0.000 0.868 261 V CB 1.560 33.358 31.823 -0.041 0.000 0.982 261 V HN 0.625 nan 8.190 nan 0.000 0.443 262 E N 3.935 123.959 120.200 -0.292 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.637 174.693 176.600 -0.450 0.000 0.883 262 E CA -0.493 55.766 56.400 -0.236 0.000 0.761 262 E CB 2.329 31.958 29.700 -0.117 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.021 122.939 119.950 -0.053 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.472 175.361 175.800 0.055 0.000 1.117 263 F CA -0.734 57.215 58.000 -0.085 0.000 1.071 263 F CB 0.539 39.374 39.000 -0.275 0.000 1.188 263 F HN 0.173 nan 8.300 nan 0.000 0.464 264 L N 4.113 125.466 121.223 0.217 0.000 2.334 264 L HA 0.659 4.999 4.340 0.000 0.000 0.272 264 L C -0.969 176.030 176.870 0.214 0.000 1.020 264 L CA -0.886 54.055 54.840 0.168 0.000 0.812 264 L CB 1.640 43.746 42.059 0.079 0.000 1.264 264 L HN 0.430 nan 8.230 nan 0.000 0.439 265 L N 2.805 124.114 121.223 0.144 0.000 2.404 265 L HA 0.537 4.877 4.340 0.000 0.000 0.272 265 L C -0.437 176.471 176.870 0.064 0.000 0.980 265 L CA -0.029 54.879 54.840 0.113 0.000 0.836 265 L CB 0.981 43.104 42.059 0.107 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.250 122.978 118.700 0.046 0.000 2.727 266 N HA -0.222 4.518 4.740 0.000 0.000 0.249 266 N C 0.989 176.511 175.510 0.020 0.000 1.048 266 N CA 1.339 54.404 53.050 0.025 0.000 0.714 266 N CB -1.246 37.251 38.487 0.016 0.000 0.959 266 N HN 1.298 nan 8.380 nan 0.000 0.544 267 G N -1.696 107.119 108.800 0.025 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.139 174.770 174.900 0.015 0.000 0.988 267 G CA 0.496 45.604 45.100 0.013 0.000 0.625 267 G HN 0.439 nan 8.290 nan 0.000 0.527 268 Q N 0.192 120.008 119.800 0.027 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.640 176.664 176.000 0.040 0.000 0.917 268 Q CA -0.619 55.200 55.803 0.026 0.000 0.919 268 Q CB 1.540 30.294 28.738 0.026 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.538 124.123 120.570 0.025 0.000 2.517 269 I HA -0.076 4.094 4.170 0.000 0.000 0.285 269 I C 1.047 177.190 176.117 0.042 0.000 1.106 269 I CA -0.026 61.292 61.300 0.029 0.000 1.402 269 I CB 0.440 38.439 38.000 -0.001 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.953 125.574 120.570 0.084 0.000 2.810 270 I HA 0.108 4.278 4.170 0.000 0.000 0.262 270 I C 0.432 176.581 176.117 0.053 0.000 1.131 270 I CA 0.672 62.023 61.300 0.084 0.000 1.453 270 I CB -0.612 37.473 38.000 0.141 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.423 118.330 118.700 0.089 0.000 2.225 271 N HA 0.433 5.173 4.740 0.000 0.000 0.298 271 N C -0.715 174.773 175.510 -0.036 0.000 1.076 271 N CA -0.196 52.848 53.050 -0.010 0.000 0.792 271 N CB 2.642 41.175 38.487 0.077 0.000 1.498 271 N HN -0.122 nan 8.380 nan 0.000 0.474 272 T N 1.031 115.388 114.554 -0.327 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.992 172.384 174.700 -0.540 0.000 1.064 272 T CA -0.374 61.570 62.100 -0.260 0.000 1.008 272 T CB 0.370 69.156 68.868 -0.136 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.479 122.801 120.300 0.037 0.000 2.373 273 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 273 Y C -0.056 175.816 175.900 -0.047 0.000 0.979 273 Y CA -1.020 57.080 58.100 0.000 0.000 1.080 273 Y CB 2.287 40.761 38.460 0.025 0.000 1.190 273 Y HN 0.454 nan 8.280 nan 0.000 0.446 274 Q N 2.303 122.141 119.800 0.064 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.124 176.079 176.000 -0.076 0.000 0.993 274 Q CA 0.109 55.910 55.803 -0.003 0.000 0.854 274 Q CB 1.533 30.267 28.738 -0.007 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.153 125.872 122.820 -0.169 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.117 177.300 177.584 -0.667 0.000 1.495 275 A CA 1.325 53.115 52.037 -0.411 0.000 0.787 275 A CB -1.363 17.549 19.000 -0.146 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.342 119.823 120.500 -0.559 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.683 175.312 176.300 -0.509 0.000 1.010 276 R CA -0.446 55.408 56.100 -0.411 0.000 0.871 276 R CB 0.182 30.407 30.300 -0.126 0.000 1.134 276 R HN 0.319 nan 8.270 nan 0.000 0.477 277 F N 3.112 123.067 119.950 0.008 0.000 2.397 277 F HA 0.662 5.189 4.527 0.000 0.000 0.331 277 F C 1.418 177.207 175.800 -0.017 0.000 1.090 277 F CA 0.496 58.493 58.000 -0.005 0.000 1.065 277 F CB 2.046 41.049 39.000 0.006 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.941 109.840 108.800 0.165 0.000 2.395 278 G HA2 -0.074 3.886 3.960 0.000 0.000 0.201 278 G HA3 -0.074 3.886 3.960 0.000 0.000 0.201 278 G C -1.060 173.852 174.900 0.019 0.000 1.206 278 G CA -0.920 44.225 45.100 0.076 0.000 1.210 278 G HN 0.613 nan 8.290 nan 0.000 0.557 279 T N 1.870 116.415 114.554 -0.014 0.000 2.744 279 T HA 0.615 4.965 4.350 0.000 0.000 0.291 279 T C 0.411 175.034 174.700 -0.127 0.000 0.957 279 T CA 0.474 62.547 62.100 -0.046 0.000 1.002 279 T CB 0.472 69.329 68.868 -0.018 0.000 0.919 279 T HN 1.079 nan 8.240 nan 0.000 0.468 280 I N 0.327 120.773 120.570 -0.207 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.246 174.699 176.117 -0.287 0.000 1.101 280 I CA -1.490 59.565 61.300 -0.409 0.000 1.031 280 I CB 1.886 39.335 38.000 -0.918 0.000 1.231 280 I HN 0.271 nan 8.210 nan 0.000 0.427 281 I N 3.611 124.059 120.570 -0.203 0.000 2.377 281 I HA 0.559 4.729 4.170 0.000 0.000 0.293 281 I C 0.265 176.295 176.117 -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 6.963 129.595 122.820 -0.314 0.000 2.293 282 A HA 0.490 4.810 4.320 0.000 0.000 0.312 282 A C 1.002 178.571 177.584 -0.026 0.000 1.309 282 A CA -0.732 51.006 52.037 -0.499 0.000 0.839 282 A CB 0.477 18.581 19.000 -1.493 0.000 1.155 282 A HN 0.817 nan 8.150 nan 0.000 0.501 283 R N 1.820 122.354 120.500 0.057 0.000 2.240 283 R HA 0.127 4.467 4.340 0.000 0.000 0.203 283 R C 0.141 176.532 176.300 0.151 0.000 1.011 283 R CA 1.182 57.343 56.100 0.102 0.000 1.007 283 R CB 0.143 30.484 30.300 0.068 0.000 0.911 283 R HN 0.635 nan 8.270 nan 0.000 0.468 284 N N -0.073 118.779 118.700 0.253 0.000 3.063 284 N HA 0.186 4.926 4.740 0.000 0.000 0.242 284 N C -1.831 173.865 175.510 0.311 0.000 1.146 284 N CA -0.763 52.395 53.050 0.181 0.000 0.974 284 N CB 0.958 39.506 38.487 0.102 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.471 121.473 119.950 0.086 0.000 2.678 285 F HA 0.503 5.030 4.527 0.000 0.000 0.308 285 F C -0.874 174.995 175.800 0.116 0.000 1.118 285 F CA -0.827 57.253 58.000 0.133 0.000 0.959 285 F CB 1.053 40.209 39.000 0.260 0.000 1.305 285 F HN 0.145 nan 8.300 nan 0.000 0.443 286 D N -1.107 119.380 120.400 0.144 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.308 176.106 176.300 0.189 0.000 1.159 286 D CA -0.041 53.991 54.000 0.053 0.000 0.828 286 D CB 0.900 41.714 40.800 0.024 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.319 115.082 114.554 0.349 0.000 2.982 287 T HA 0.527 4.877 4.350 0.000 0.000 0.321 287 T C -0.831 174.024 174.700 0.258 0.000 1.229 287 T CA -0.575 61.676 62.100 0.251 0.000 1.044 287 T CB 1.948 70.879 68.868 0.106 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.178 122.809 120.570 0.102 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.068 175.937 176.117 -0.187 0.000 1.014 288 I CA -0.882 60.333 61.300 -0.142 0.000 1.093 288 I CB 2.021 39.959 38.000 -0.104 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.555 126.908 120.500 -0.245 0.000 2.476 289 R HA 0.614 4.954 4.340 0.000 0.000 0.305 289 R C -2.073 174.155 176.300 -0.121 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.159 0.000 0.867 289 R CB 1.356 31.583 30.300 -0.121 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.899 124.118 121.223 -0.007 0.000 2.305 290 L HA 0.440 4.780 4.340 0.000 0.000 0.284 290 L C -0.404 176.627 176.870 0.268 0.000 1.013 290 L CA -0.199 54.717 54.840 0.126 0.000 0.819 290 L CB 1.987 44.157 42.059 0.185 0.000 1.227 290 L HN 0.509 nan 8.230 nan 0.000 0.417 291 S N 3.645 119.490 115.700 0.241 0.000 2.482 291 S HA 0.898 5.368 4.470 0.000 0.000 0.303 291 S C -0.763 174.040 174.600 0.339 0.000 1.091 291 S CA -0.555 57.750 58.200 0.175 0.000 1.057 291 S CB 1.144 64.369 63.200 0.042 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.130 119.893 119.950 0.121 0.000 2.693 292 F HA 0.722 5.249 4.527 0.000 0.000 0.309 292 F C -1.059 174.866 175.800 0.208 0.000 1.129 292 F CA -1.210 56.882 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 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.464 121.425 119.800 0.269 0.000 2.451 293 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 293 Q C -1.936 174.227 176.000 0.272 0.000 1.099 293 Q CA -1.345 54.549 55.803 0.152 0.000 0.806 293 Q CB 3.351 32.108 28.738 0.032 0.000 1.419 293 Q HN 0.758 nan 8.270 nan 0.000 0.427 294 L N 1.534 122.888 121.223 0.218 0.000 2.305 294 L HA 0.595 4.935 4.340 0.000 0.000 0.284 294 L C -1.345 175.558 176.870 0.056 0.000 1.013 294 L CA -0.143 54.821 54.840 0.206 0.000 0.819 294 L CB 1.342 43.586 42.059 0.308 0.000 1.227 294 L HN 0.727 nan 8.230 nan 0.000 0.417 295 M N 5.368 124.989 119.600 0.035 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.411 175.861 176.300 -0.046 0.000 1.004 295 M CA -0.716 54.578 55.300 -0.010 0.000 0.941 295 M CB 1.155 33.759 32.600 0.007 0.000 1.579 295 M HN 0.800 nan 8.290 nan 0.000 0.427 296 R N 5.827 126.277 120.500 -0.083 0.000 2.502 296 R HA 0.204 4.544 4.340 0.000 0.000 0.292 296 R C -2.396 173.859 176.300 -0.076 0.000 0.998 296 R CA -0.905 55.114 56.100 -0.134 0.000 1.056 296 R CB 0.150 30.374 30.300 -0.127 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.005 nan 4.420 nan 0.000 0.262 297 P C -2.034 175.270 177.300 0.008 0.000 1.199 297 P CA -0.898 62.198 63.100 -0.007 0.000 0.763 297 P CB 0.646 32.364 31.700 0.030 0.000 0.790 298 P HA -0.101 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 1.377 64.487 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 0.300 119.019 118.700 0.031 0.000 2.346 299 N HA 0.400 5.140 4.740 0.000 0.000 0.289 299 N C -0.526 175.012 175.510 0.047 0.000 1.027 299 N CA -0.279 52.793 53.050 0.035 0.000 0.864 299 N CB 1.900 40.404 38.487 0.029 0.000 1.370 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 M N 0.960 120.592 119.600 0.053 0.000 2.327 300 M HA 0.258 4.738 4.480 0.000 0.000 0.298 300 M C 0.350 176.676 176.300 0.042 0.000 1.065 300 M CA -0.821 54.517 55.300 0.064 0.000 0.916 300 M CB 2.232 34.892 32.600 0.100 0.000 1.630 300 M HN 0.438 nan 8.290 nan 0.000 0.442 301 T N -0.714 113.858 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.112 172.592 174.700 0.006 0.000 1.036 301 T CA -1.190 60.919 62.100 0.014 0.000 1.044 301 T CB 0.282 69.153 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.137 nan 4.420 nan 0.000 0.216 302 P C 1.761 179.039 177.300 -0.037 0.000 1.157 302 P CA 1.814 64.906 63.100 -0.012 0.000 0.880 302 P CB -0.380 31.313 31.700 -0.012 0.000 0.791 303 A N -0.932 121.860 122.820 -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 2.007 53.992 52.037 -0.086 0.000 0.631 303 A CB -1.659 17.297 19.000 -0.074 0.000 0.814 303 A HN 0.067 nan 8.150 nan 0.000 0.446 304 V N -0.473 119.389 119.914 -0.085 0.000 2.346 304 V HA -0.140 3.980 4.120 0.000 0.000 0.244 304 V C 3.039 179.072 176.094 -0.102 0.000 1.037 304 V CA 1.619 63.866 62.300 -0.089 0.000 1.029 304 V CB -1.245 30.605 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.377 123.192 122.820 -0.009 0.000 1.948 305 A HA -0.214 4.106 4.320 0.000 0.000 0.220 305 A C 2.367 179.932 177.584 -0.032 0.000 1.177 305 A CA 2.254 54.313 52.037 0.035 0.000 0.636 305 A CB -0.797 18.226 19.000 0.039 0.000 0.815 305 A HN 0.609 nan 8.150 nan 0.000 0.449 306 A N -0.627 122.133 122.820 -0.100 0.000 2.070 306 A HA 0.055 4.375 4.320 0.000 0.000 0.220 306 A C 2.023 179.484 177.584 -0.206 0.000 1.159 306 A CA 1.376 53.345 52.037 -0.114 0.000 0.656 306 A CB -0.492 18.440 19.000 -0.113 0.000 0.800 306 A HN 0.511 nan 8.150 nan 0.000 0.453 307 L N -2.403 118.537 121.223 -0.472 0.000 2.270 307 L HA 0.108 4.448 4.340 0.000 0.000 0.210 307 L C 0.059 176.555 176.870 -0.623 0.000 1.104 307 L CA 0.360 54.739 54.840 -0.769 0.000 0.804 307 L CB -0.102 41.102 42.059 -1.425 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.486 121.474 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.944 173.928 175.800 0.120 0.000 1.150 308 F CA -2.258 55.792 58.000 0.084 0.000 1.220 308 F CB 0.206 39.224 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.164 nan 4.420 nan 0.000 0.274 309 P C -0.302 177.194 177.300 0.328 0.000 1.256 309 P CA -0.190 63.074 63.100 0.272 0.000 0.795 309 P CB 1.311 33.162 31.700 0.252 0.000 1.038 310 N N -0.816 118.024 118.700 0.233 0.000 2.457 310 N HA 0.122 4.862 4.740 0.000 0.000 0.180 310 N C 0.474 176.139 175.510 0.257 0.000 1.050 310 N CA 0.364 53.546 53.050 0.220 0.000 0.906 310 N CB 0.044 38.612 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.022 122.969 122.820 0.211 0.000 2.454 311 A HA 0.415 4.735 4.320 0.000 0.000 0.302 311 A C -0.699 176.782 177.584 -0.172 0.000 1.079 311 A CA -0.753 51.317 52.037 0.055 0.000 0.731 311 A CB 1.194 20.202 19.000 0.014 0.000 1.299 311 A HN 0.035 nan 8.150 nan 0.000 0.413 312 Q N 1.264 120.722 119.800 -0.570 0.000 2.524 312 Q HA 0.286 4.626 4.340 0.000 0.000 0.246 312 Q C -1.863 173.973 176.000 -0.273 0.000 1.063 312 Q CA -1.139 54.190 55.803 -0.789 0.000 0.945 312 Q CB -0.022 28.311 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 -1.235 176.067 177.300 0.004 0.000 1.216 313 P CA 0.348 63.377 63.100 -0.119 0.000 0.771 313 P CB 0.324 32.031 31.700 0.011 0.000 0.864 314 F N 1.516 121.589 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.577 177.510 175.800 0.222 0.000 1.122 314 F CA -0.402 57.747 58.000 0.249 0.000 1.139 314 F CB 1.074 40.279 39.000 0.342 0.000 1.220 314 F HN 0.341 nan 8.300 nan 0.000 0.499 315 E N 1.466 121.793 120.200 0.212 0.000 2.415 315 E HA 0.048 4.398 4.350 0.000 0.000 0.197 315 E C -0.110 176.027 176.600 -0.772 0.000 1.007 315 E CA 0.275 56.573 56.400 -0.170 0.000 0.890 315 E CB 0.477 30.070 29.700 -0.179 0.000 0.891 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.481 119.380 119.070 -0.285 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.848 174.355 175.328 -0.208 0.000 1.019 316 H CA -0.435 55.381 56.048 -0.388 0.000 1.213 316 H CB 0.768 30.366 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.226 120.228 119.070 -0.114 0.000 2.641 317 H HA 0.371 4.927 4.556 0.000 0.000 0.295 317 H C 0.252 175.648 175.328 0.113 0.000 1.070 317 H CA -0.831 55.152 56.048 -0.108 0.000 1.257 317 H CB 0.873 30.315 29.762 -0.533 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.909 126.927 122.820 0.330 0.000 2.566 318 A HA 0.178 4.498 4.320 0.000 0.000 0.245 318 A C 0.151 177.908 177.584 0.289 0.000 1.056 318 A CA 0.296 52.472 52.037 0.232 0.000 0.757 318 A CB -0.085 18.924 19.000 0.014 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.014 116.709 114.554 0.235 0.000 2.916 319 T HA 0.570 4.920 4.350 0.000 0.000 0.298 319 T C -0.391 174.413 174.700 0.172 0.000 1.031 319 T CA -0.173 62.082 62.100 0.259 0.000 0.993 319 T CB 1.440 70.488 68.868 0.300 0.000 1.045 319 T HN 1.358 nan 8.240 nan 0.000 0.454 320 V N 0.039 120.048 119.914 0.157 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.025 176.099 176.094 0.050 0.000 1.072 320 V CA -0.596 61.790 62.300 0.143 0.000 0.937 320 V CB 1.601 33.592 31.823 0.280 0.000 1.013 320 V HN 1.129 nan 8.190 nan 0.000 0.430 321 G N 1.947 110.684 108.800 -0.104 0.000 2.687 321 G HA2 0.771 4.731 3.960 0.000 0.000 0.291 321 G HA3 0.771 4.731 3.960 0.000 0.000 0.291 321 G C -1.898 172.770 174.900 -0.386 0.000 1.420 321 G CA -0.920 44.000 45.100 -0.300 0.000 0.796 321 G HN 0.900 nan 8.290 nan 0.000 0.485 322 L N -0.517 120.475 121.223 -0.385 0.000 2.424 322 L HA 0.703 5.043 4.340 0.000 0.000 0.258 322 L C -0.670 176.134 176.870 -0.110 0.000 0.995 322 L CA -0.809 53.886 54.840 -0.243 0.000 0.821 322 L CB 2.932 44.820 42.059 -0.285 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.692 117.222 114.554 -0.040 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.133 173.603 174.700 0.060 0.000 0.993 323 T CA -0.343 61.764 62.100 0.012 0.000 0.975 323 T CB 1.775 70.645 68.868 0.002 0.000 0.981 323 T HN 0.386 nan 8.240 nan 0.000 0.439 324 L N 3.922 125.200 121.223 0.092 0.000 2.381 324 L HA 0.704 5.044 4.340 0.000 0.000 0.274 324 L C -1.022 175.953 176.870 0.175 0.000 0.988 324 L CA -0.671 54.252 54.840 0.138 0.000 0.824 324 L CB 1.156 43.306 42.059 0.151 0.000 1.263 324 L HN 0.529 nan 8.230 nan 0.000 0.410 325 R N 5.949 126.550 120.500 0.168 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.146 175.256 176.300 0.171 0.000 0.968 325 R CA -0.754 55.451 56.100 0.175 0.000 0.872 325 R CB 2.270 32.644 30.300 0.124 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.796 124.482 120.570 0.193 0.000 2.294 326 I HA 0.020 4.190 4.170 0.000 0.000 0.295 326 I C 1.233 177.418 176.117 0.113 0.000 1.098 326 I CA -0.139 61.259 61.300 0.163 0.000 1.277 326 I CB 0.873 38.979 38.000 0.177 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.738 124.008 120.200 0.117 0.000 2.047 327 E HA -0.063 4.287 4.350 0.000 0.000 0.191 327 E C 0.602 177.316 176.600 0.190 0.000 0.987 327 E CA 0.856 57.341 56.400 0.143 0.000 0.799 327 E CB 0.077 29.867 29.700 0.150 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.196 114.602 115.700 0.164 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.798 173.891 174.600 0.149 0.000 1.149 328 S CA -0.390 57.920 58.200 0.184 0.000 0.837 328 S CB 2.639 65.945 63.200 0.178 0.000 1.124 328 S HN 0.275 nan 8.310 nan 0.000 0.465 329 A N 0.503 123.424 122.820 0.169 0.000 2.566 329 A HA 0.746 5.066 4.320 0.000 0.000 0.290 329 A C -1.710 175.987 177.584 0.188 0.000 1.071 329 A CA -0.695 51.422 52.037 0.133 0.000 0.658 329 A CB 0.786 19.828 19.000 0.070 0.000 1.285 329 A HN 1.351 nan 8.150 nan 0.000 0.427 330 V N -0.266 119.731 119.914 0.138 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.350 175.802 176.094 0.096 0.000 1.045 330 V CA -0.468 61.955 62.300 0.205 0.000 0.905 330 V CB 1.365 33.281 31.823 0.155 0.000 0.997 330 V HN 1.258 nan 8.190 nan 0.000 0.436 331 C N 2.908 122.306 119.300 0.164 0.000 2.626 331 C HA 0.455 4.915 4.460 0.000 0.000 0.310 331 C C 1.365 176.492 174.990 0.228 0.000 1.191 331 C CA -0.355 58.682 59.018 0.031 0.000 1.517 331 C CB 1.722 29.318 27.740 -0.239 0.000 2.102 331 C HN 1.083 nan 8.230 nan 0.000 0.479 332 E N 1.175 121.457 120.200 0.136 0.000 2.358 332 E HA 0.041 4.391 4.350 0.000 0.000 0.195 332 E C 0.308 177.031 176.600 0.204 0.000 1.010 332 E CA 0.589 57.109 56.400 0.199 0.000 0.856 332 E CB 0.357 30.104 29.700 0.078 0.000 0.795 332 E HN 0.682 nan 8.360 nan 0.000 0.504 333 S N 0.157 115.889 115.700 0.054 0.000 2.549 333 S HA 0.283 4.753 4.470 0.000 0.000 0.297 333 S C -0.370 174.141 174.600 -0.148 0.000 1.115 333 S CA -0.928 57.247 58.200 -0.041 0.000 1.059 333 S CB 1.939 65.125 63.200 -0.023 0.000 1.046 333 S HN 0.167 nan 8.310 nan 0.000 0.506 334 V N 1.888 121.666 119.914 -0.227 0.000 2.843 334 V HA 0.546 4.666 4.120 0.000 0.000 0.305 334 V C -0.402 175.806 176.094 0.190 0.000 1.065 334 V CA -0.025 62.206 62.300 -0.115 0.000 1.116 334 V CB -0.432 31.366 31.823 -0.041 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.464 123.907 121.223 0.367 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.168 177.190 176.870 0.253 0.000 1.026 335 L CA -0.743 54.247 54.840 0.251 0.000 0.842 335 L CB 2.083 44.060 42.059 -0.135 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.613 123.196 122.820 -0.394 0.000 2.322 336 A HA 0.637 4.957 4.320 0.000 0.000 0.269 336 A C -0.980 176.477 177.584 -0.212 0.000 1.094 336 A CA -0.077 51.652 52.037 -0.513 0.000 0.807 336 A CB 0.474 18.681 19.000 -1.322 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.023 119.325 120.400 -0.088 0.000 2.812 337 D HA 0.493 5.133 4.640 0.000 0.000 0.318 337 D C 0.163 176.423 176.300 -0.067 0.000 1.234 337 D CA 0.160 54.164 54.000 0.006 0.000 0.989 337 D CB 0.971 41.928 40.800 0.261 0.000 1.442 337 D HN 0.484 nan 8.370 nan 0.000 0.537 338 A N -0.680 122.104 122.820 -0.060 0.000 2.251 338 A HA 0.293 4.613 4.320 0.000 0.000 0.209 338 A C 1.255 178.841 177.584 0.003 0.000 1.187 338 A CA 0.711 52.705 52.037 -0.071 0.000 0.823 338 A CB -0.337 18.566 19.000 -0.162 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.791 114.928 115.700 0.032 0.000 2.741 339 S HA 0.155 4.625 4.470 0.000 0.000 0.245 339 S C 0.620 175.198 174.600 -0.036 0.000 1.083 339 S CA -0.166 58.057 58.200 0.038 0.000 0.873 339 S CB 0.232 63.494 63.200 0.104 0.000 0.814 339 S HN 0.489 nan 8.310 nan 0.000 0.476 340 K N 2.380 122.736 120.400 -0.072 0.000 2.270 340 K HA 0.199 4.519 4.320 0.000 0.000 0.276 340 K C 0.739 177.221 176.600 -0.196 0.000 1.023 340 K CA 0.342 56.541 56.287 -0.145 0.000 0.955 340 K CB 0.648 33.041 32.500 -0.178 0.000 0.975 340 K HN 0.295 nan 8.250 nan 0.000 0.471 341 T N -0.795 113.626 114.554 -0.222 0.000 3.086 341 T HA 0.035 4.385 4.350 0.000 0.000 0.250 341 T C 1.494 176.001 174.700 -0.321 0.000 1.074 341 T CA -0.089 61.876 62.100 -0.225 0.000 0.988 341 T CB 0.025 68.794 68.868 -0.164 0.000 0.988 341 T HN 0.318 nan 8.240 nan 0.000 0.530 342 M N 1.203 120.507 119.600 -0.494 0.000 2.082 342 M HA 0.047 4.527 4.480 0.000 0.000 0.258 342 M C 1.968 177.817 176.300 -0.751 0.000 1.071 342 M CA 1.466 56.310 55.300 -0.760 0.000 1.103 342 M CB -1.018 30.789 32.600 -1.322 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.023 120.780 121.223 -0.777 0.000 2.012 343 L HA -0.151 4.189 4.340 0.000 0.000 0.210 343 L C 2.337 179.113 176.870 -0.157 0.000 1.073 343 L CA 2.326 56.998 54.840 -0.281 0.000 0.748 343 L CB -1.143 40.806 42.059 -0.183 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.584 122.124 122.820 -0.187 0.000 1.933 344 A HA -0.215 4.105 4.320 0.000 0.000 0.218 344 A C 2.124 179.650 177.584 -0.096 0.000 1.175 344 A CA 1.839 53.805 52.037 -0.118 0.000 0.628 344 A CB -0.785 18.145 19.000 -0.117 0.000 0.814 344 A HN 0.649 nan 8.150 nan 0.000 0.444 345 N N 0.166 118.788 118.700 -0.130 0.000 2.106 345 N HA -0.120 4.620 4.740 0.000 0.000 0.188 345 N C 1.820 177.308 175.510 -0.037 0.000 1.029 345 N CA 1.725 54.722 53.050 -0.088 0.000 0.848 345 N CB -0.516 37.901 38.487 -0.117 0.000 1.007 345 N HN 0.267 nan 8.380 nan 0.000 0.423 346 V N 1.391 121.288 119.914 -0.029 0.000 2.295 346 V HA -0.201 3.919 4.120 0.000 0.000 0.246 346 V C 2.277 178.391 176.094 0.032 0.000 1.049 346 V CA 1.837 64.159 62.300 0.038 0.000 1.024 346 V CB -1.024 30.860 31.823 0.102 0.000 0.648 346 V HN 0.349 nan 8.190 nan 0.000 0.447 347 T N -0.349 114.210 114.554 0.009 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.131 176.837 174.700 0.011 0.000 1.039 347 T CA 1.828 63.935 62.100 0.011 0.000 1.142 347 T CB -0.259 68.611 68.868 0.004 0.000 0.866 347 T HN 0.480 nan 8.240 nan 0.000 0.444 348 S N 0.767 116.464 115.700 -0.005 0.000 2.368 348 S HA -0.053 4.417 4.470 0.000 0.000 0.224 348 S C 2.333 176.933 174.600 -0.000 0.000 1.029 348 S CA 0.677 58.868 58.200 -0.015 0.000 0.988 348 S CB -0.430 62.751 63.200 -0.031 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.022 121.962 119.914 0.044 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 0.173 0.000 1.051 349 V CA 1.642 64.019 62.300 0.129 0.000 1.036 349 V CB -0.597 31.322 31.823 0.160 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.421 120.154 120.500 0.124 0.000 2.081 350 R HA -0.192 4.148 4.340 0.000 0.000 0.235 350 R C 2.430 178.783 176.300 0.090 0.000 1.131 350 R CA 1.683 57.859 56.100 0.128 0.000 0.960 350 R CB -0.322 30.041 30.300 0.105 0.000 0.856 350 R HN 0.606 nan 8.270 nan 0.000 0.436 351 Q N 0.181 120.004 119.800 0.038 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.085 178.057 176.000 -0.047 0.000 0.975 351 Q CA 1.374 57.179 55.803 0.004 0.000 0.836 351 Q CB -0.034 28.697 28.738 -0.011 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.143 120.268 120.200 -0.126 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.659 177.013 176.600 -0.410 0.000 0.994 352 E CA 1.014 57.226 56.400 -0.314 0.000 0.801 352 E CB 0.053 29.459 29.700 -0.490 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.535 119.779 120.300 0.023 0.000 2.495 353 Y HA 0.371 4.921 4.550 0.000 0.000 0.293 353 Y C 0.698 176.615 175.900 0.029 0.000 1.186 353 Y CA 0.005 58.121 58.100 0.027 0.000 1.266 353 Y CB 0.473 38.952 38.460 0.031 0.000 1.101 353 Y HN 0.122 nan 8.280 nan 0.000 0.517 354 A N 0.543 123.423 122.820 0.100 0.000 2.640 354 A HA -0.231 4.089 4.320 0.000 0.000 0.300 354 A C 0.116 177.760 177.584 0.100 0.000 1.499 354 A CA 0.208 52.294 52.037 0.081 0.000 0.759 354 A CB -2.320 16.719 19.000 0.066 0.000 1.048 354 A HN 0.321 nan 8.150 nan 0.000 0.450 355 I N 0.541 121.182 120.570 0.118 0.000 2.598 355 I HA 0.150 4.320 4.170 0.000 0.000 0.284 355 I C -1.339 174.832 176.117 0.089 0.000 1.140 355 I CA -1.573 59.793 61.300 0.110 0.000 1.420 355 I CB -0.321 37.755 38.000 0.126 0.000 1.387 355 I HN 0.190 nan 8.210 nan 0.000 0.553 356 P HA 0.095 nan 4.420 nan 0.000 0.269 356 P C -0.343 177.002 177.300 0.075 0.000 1.215 356 P CA -0.417 62.723 63.100 0.066 0.000 0.780 356 P CB 0.468 32.201 31.700 0.055 0.000 0.898 357 V N 1.899 121.854 119.914 0.070 0.000 2.673 357 V HA 0.282 4.402 4.120 0.000 0.000 0.303 357 V C 1.259 177.396 176.094 0.071 0.000 1.046 357 V CA 0.907 63.254 62.300 0.079 0.000 1.126 357 V CB 0.107 31.971 31.823 0.067 0.000 0.934 357 V HN 0.835 nan 8.190 nan 0.000 0.487 358 G N 4.555 113.404 108.800 0.082 0.000 2.795 358 G HA2 0.555 4.515 3.960 0.000 0.000 0.267 358 G HA3 0.555 4.515 3.960 0.000 0.000 0.267 358 G C -1.583 173.332 174.900 0.024 0.000 1.362 358 G CA -0.567 44.563 45.100 0.051 0.000 1.048 358 G HN 0.567 nan 8.290 nan 0.000 0.547 359 P HA 0.077 nan 4.420 nan 0.000 0.240 359 P C 1.236 178.497 177.300 -0.065 0.000 1.190 359 P CA 0.344 63.427 63.100 -0.027 0.000 0.781 359 P CB 0.579 32.260 31.700 -0.032 0.000 0.931 360 V N -0.964 118.870 119.914 -0.134 0.000 2.599 360 V HA 0.115 4.235 4.120 0.000 0.000 0.237 360 V C 1.293 177.273 176.094 -0.190 0.000 1.081 360 V CA 0.632 62.776 62.300 -0.261 0.000 1.107 360 V CB -0.798 30.697 31.823 -0.546 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.393 122.366 119.950 0.039 0.000 2.389 361 F HA 0.379 4.906 4.527 0.000 0.000 0.337 361 F C -1.680 174.141 175.800 0.035 0.000 1.112 361 F CA -2.345 55.680 58.000 0.042 0.000 1.192 361 F CB 0.296 39.333 39.000 0.062 0.000 1.185 361 F HN 0.077 nan 8.300 nan 0.000 0.552 362 P HA 0.116 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.682 177.300 0.126 0.000 1.230 362 P CA -1.403 61.777 63.100 0.133 0.000 0.788 362 P CB -0.079 31.673 31.700 0.087 0.000 0.949 363 P HA 0.013 nan 4.420 nan 0.000 0.262 363 P C 1.044 178.387 177.300 0.073 0.000 1.182 363 P CA 1.489 64.637 63.100 0.079 0.000 0.761 363 P CB -0.303 31.432 31.700 0.058 0.000 0.795 364 G N 3.823 112.666 108.800 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 0.618 175.553 174.900 0.058 0.000 0.986 364 G CA 0.131 45.266 45.100 0.059 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.788 118.850 119.600 0.063 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.513 176.862 176.300 0.082 0.000 0.487 365 M CA 0.884 56.199 55.300 0.025 0.000 0.553 365 M CB -2.557 30.029 32.600 -0.024 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.063 119.813 118.700 0.083 0.000 2.374 366 N HA -0.121 4.619 4.740 0.000 0.000 0.269 366 N C 1.103 176.683 175.510 0.117 0.000 1.310 366 N CA 0.498 53.607 53.050 0.097 0.000 0.877 366 N CB 0.224 38.749 38.487 0.063 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.213 125.507 121.300 -0.009 0.000 2.355 367 W HA -0.202 4.458 4.660 0.000 0.000 0.309 367 W C 1.400 177.916 176.519 -0.006 0.000 1.206 367 W CA 1.277 58.609 57.345 -0.021 0.000 1.284 367 W CB -0.279 29.176 29.460 -0.009 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.207 115.757 114.554 -0.007 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.078 175.684 174.700 -0.157 0.000 1.035 368 T CA 2.175 64.231 62.100 -0.073 0.000 1.151 368 T CB -0.594 68.333 68.868 0.098 0.000 0.862 368 T HN 0.073 nan 8.240 nan 0.000 0.438 369 D N 0.736 121.082 120.400 -0.090 0.000 2.117 369 D HA -0.017 4.623 4.640 0.000 0.000 0.197 369 D C 2.099 178.307 176.300 -0.153 0.000 0.987 369 D CA 0.554 54.510 54.000 -0.075 0.000 0.829 369 D CB -0.503 40.290 40.800 -0.012 0.000 0.961 369 D HN 0.269 nan 8.370 nan 0.000 0.460 370 L N 0.096 121.163 121.223 -0.260 0.000 1.994 370 L HA -0.166 4.174 4.340 0.000 0.000 0.208 370 L C 2.267 178.793 176.870 -0.574 0.000 1.071 370 L CA 0.870 55.496 54.840 -0.357 0.000 0.745 370 L CB -0.109 41.693 42.059 -0.428 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.835 119.163 120.570 -0.953 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.205 178.135 176.117 -0.312 0.000 1.160 371 I CA 1.529 62.334 61.300 -0.825 0.000 1.445 371 I CB -0.233 37.167 38.000 -1.000 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.259 115.679 114.554 -0.223 0.000 2.777 372 T HA -0.037 4.313 4.350 0.000 0.000 0.266 372 T C 0.908 175.588 174.700 -0.033 0.000 1.040 372 T CA 1.190 63.243 62.100 -0.079 0.000 1.141 372 T CB -0.189 68.653 68.868 -0.043 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.844 119.525 118.700 -0.033 0.000 2.886 373 N HA 0.142 4.882 4.740 0.000 0.000 0.285 373 N C -1.338 174.217 175.510 0.075 0.000 1.706 373 N CA -0.152 52.907 53.050 0.016 0.000 0.904 373 N CB 0.315 38.808 38.487 0.009 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.221 122.462 120.300 -0.097 0.000 2.623 374 Y HA -0.013 4.537 4.550 0.000 0.000 0.341 374 Y C 0.913 176.774 175.900 -0.065 0.000 1.292 374 Y CA -0.643 57.398 58.100 -0.098 0.000 1.840 374 Y CB -0.011 38.373 38.460 -0.126 0.000 1.865 374 Y HN 0.221 nan 8.280 nan 0.000 0.440 375 S N 2.700 118.431 115.700 0.052 0.000 2.589 375 S HA 0.140 4.610 4.470 0.000 0.000 0.265 375 S C -1.827 172.687 174.600 -0.143 0.000 1.342 375 S CA -1.198 56.970 58.200 -0.053 0.000 1.005 375 S CB 1.243 64.427 63.200 -0.027 0.000 0.909 375 S HN 0.392 nan 8.310 nan 0.000 0.555 376 P HA -0.078 nan 4.420 nan 0.000 0.215 376 P C 1.845 179.069 177.300 -0.126 0.000 1.153 376 P CA 1.387 64.391 63.100 -0.160 0.000 0.853 376 P CB -0.120 31.510 31.700 -0.117 0.000 0.788 377 S N -0.798 114.846 115.700 -0.094 0.000 2.356 377 S HA -0.178 4.292 4.470 0.000 0.000 0.223 377 S C 1.994 176.538 174.600 -0.093 0.000 1.032 377 S CA 1.112 59.258 58.200 -0.091 0.000 1.005 377 S CB -0.541 62.602 63.200 -0.095 0.000 0.867 377 S HN -0.006 nan 8.310 nan 0.000 0.449 378 R N 0.758 121.231 120.500 -0.046 0.000 2.096 378 R HA -0.085 4.255 4.340 0.000 0.000 0.235 378 R C 2.450 178.883 176.300 0.223 0.000 1.127 378 R CA 1.534 57.683 56.100 0.081 0.000 0.968 378 R CB -0.650 29.799 30.300 0.249 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.016 121.236 120.200 0.034 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.122 177.722 176.600 0.001 0.000 0.985 379 E CA 1.336 57.704 56.400 -0.053 0.000 0.801 379 E CB 0.119 29.520 29.700 -0.498 0.000 0.750 379 E HN 0.177 nan 8.360 nan 0.000 0.452 380 D N 0.452 120.833 120.400 -0.032 0.000 2.117 380 D HA -0.138 4.502 4.640 0.000 0.000 0.197 380 D C 1.707 178.055 176.300 0.079 0.000 0.987 380 D CA 0.725 54.723 54.000 -0.004 0.000 0.829 380 D CB -0.400 40.378 40.800 -0.037 0.000 0.961 380 D HN 0.215 nan 8.370 nan 0.000 0.460 381 N N 0.611 119.354 118.700 0.072 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.028 177.757 175.510 0.364 0.000 1.024 381 N CA 0.300 53.435 53.050 0.142 0.000 0.852 381 N CB -0.182 38.215 38.487 -0.148 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.493 122.949 121.223 0.389 0.000 2.046 382 L HA -0.210 4.130 4.340 0.000 0.000 0.208 382 L C 2.595 179.422 176.870 -0.073 0.000 1.077 382 L CA 1.444 56.341 54.840 0.094 0.000 0.747 382 L CB -0.384 41.641 42.059 -0.057 0.000 0.896 382 L HN 0.296 nan 8.230 nan 0.000 0.432 383 Q N -0.188 119.651 119.800 0.065 0.000 2.079 383 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 383 Q C 2.313 178.540 176.000 0.378 0.000 0.974 383 Q CA 1.549 57.466 55.803 0.190 0.000 0.840 383 Q CB -0.024 28.811 28.738 0.160 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.411 120.312 120.500 0.371 0.000 2.073 384 R HA -0.124 4.216 4.340 0.000 0.000 0.234 384 R C 2.139 178.633 176.300 0.323 0.000 1.134 384 R CA 1.504 57.862 56.100 0.431 0.000 0.952 384 R CB -0.303 30.208 30.300 0.353 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.416 120.520 119.914 0.315 0.000 2.427 385 V HA -0.183 3.937 4.120 0.000 0.000 0.248 385 V C 1.958 178.291 176.094 0.399 0.000 1.051 385 V CA 1.670 64.156 62.300 0.310 0.000 1.048 385 V CB -0.365 31.658 31.823 0.332 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.174 119.881 119.950 0.174 0.000 2.163 386 F HA -0.172 4.355 4.527 0.000 0.000 0.297 386 F C 2.536 178.400 175.800 0.108 0.000 1.094 386 F CA 1.380 59.456 58.000 0.127 0.000 1.290 386 F CB -0.303 38.835 39.000 0.230 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.199 114.633 114.554 0.463 0.000 2.746 387 T HA -0.158 4.192 4.350 0.000 0.000 0.267 387 T C 2.025 176.811 174.700 0.142 0.000 1.039 387 T CA 1.152 63.470 62.100 0.364 0.000 1.142 387 T CB -0.509 68.617 68.868 0.430 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.646 121.632 119.914 0.120 0.000 2.358 388 V HA -0.138 3.982 4.120 0.000 0.000 0.246 388 V C 2.888 178.991 176.094 0.014 0.000 1.047 388 V CA 1.574 63.901 62.300 0.045 0.000 1.035 388 V CB -1.181 30.669 31.823 0.044 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N -0.317 122.513 122.820 0.017 0.000 1.933 389 A HA -0.207 4.113 4.320 0.000 0.000 0.218 389 A C 2.462 179.978 177.584 -0.113 0.000 1.175 389 A CA 2.277 54.281 52.037 -0.055 0.000 0.628 389 A CB -0.630 18.312 19.000 -0.097 0.000 0.814 389 A HN 0.519 nan 8.150 nan 0.000 0.444 390 S N -0.391 115.215 115.700 -0.156 0.000 2.402 390 S HA -0.020 4.450 4.470 0.000 0.000 0.229 390 S C 1.731 176.293 174.600 -0.062 0.000 1.021 390 S CA 1.187 59.266 58.200 -0.202 0.000 0.974 390 S CB -0.393 62.576 63.200 -0.385 0.000 0.800 390 S HN 0.552 nan 8.310 nan 0.000 0.484 391 I N 1.158 121.727 120.570 -0.002 0.000 2.286 391 I HA -0.131 4.039 4.170 0.000 0.000 0.245 391 I C 2.691 178.803 176.117 -0.008 0.000 1.104 391 I CA 0.988 62.316 61.300 0.047 0.000 1.397 391 I CB -0.232 37.806 38.000 0.064 0.000 1.072 391 I HN 0.196 nan 8.210 nan 0.000 0.417 392 R N 0.876 121.357 120.500 -0.033 0.000 2.081 392 R HA -0.140 4.200 4.340 0.000 0.000 0.235 392 R C 2.154 178.426 176.300 -0.047 0.000 1.131 392 R CA 1.781 57.853 56.100 -0.046 0.000 0.960 392 R CB -0.123 30.148 30.300 -0.049 0.000 0.856 392 R HN 0.172 nan 8.270 nan 0.000 0.436 393 S N 0.474 116.138 115.700 -0.059 0.000 2.595 393 S HA -0.061 4.409 4.470 0.000 0.000 0.235 393 S C 1.508 176.080 174.600 -0.046 0.000 0.974 393 S CA 0.855 59.018 58.200 -0.062 0.000 0.942 393 S CB -0.038 63.106 63.200 -0.093 0.000 0.766 393 S HN 0.364 nan 8.310 nan 0.000 0.536 394 M N -0.065 119.514 119.600 -0.034 0.000 2.447 394 M HA 0.149 4.629 4.480 0.000 0.000 0.264 394 M C 1.349 177.633 176.300 -0.026 0.000 1.095 394 M CA 1.095 56.381 55.300 -0.024 0.000 1.125 394 M CB 0.017 32.607 32.600 -0.016 0.000 1.389 394 M HN 0.287 nan 8.290 nan 0.000 0.459 395 L N -2.112 119.094 121.223 -0.028 0.000 2.694 395 L HA 0.249 4.589 4.340 0.000 0.000 0.228 395 L C 0.025 176.882 176.870 -0.021 0.000 1.048 395 L CA -0.148 54.678 54.840 -0.023 0.000 0.887 395 L CB 0.972 43.018 42.059 -0.022 0.000 1.265 395 L HN -0.179 nan 8.230 nan 0.000 0.492 396 V N 1.363 121.261 119.914 -0.026 0.000 2.407 396 V HA 0.379 4.499 4.120 0.000 0.000 0.291 396 V C -0.360 175.717 176.094 -0.028 0.000 1.018 396 V CA -0.655 61.632 62.300 -0.022 0.000 0.842 396 V CB 1.748 33.559 31.823 -0.021 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.385 120.400 -0.025 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.267 56.287 -0.032 0.000 0.838 397 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543