REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gzu_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLIKLS GIKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANTQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVITS ADGATTWYFN DATA SEQUENCE PVILRPNNVE IEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASE TMLANVTSVR DATA SEQUENCE QEYAIPVGPV FPPGMNWTDL ITNYSPSRED NLQRVFTVAS IRSMLVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.204 176.300 -0.161 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.171 0.000 0.988 1 M CB 0.000 32.393 32.600 -0.345 0.000 1.302 2 D N 1.694 122.003 120.400 -0.152 0.000 2.191 2 D HA -0.164 4.476 4.640 0.000 0.000 0.195 2 D C 1.661 178.009 176.300 0.079 0.000 1.003 2 D CA 2.348 56.320 54.000 -0.046 0.000 0.867 2 D CB -1.346 39.475 40.800 0.036 0.000 0.926 2 D HN 0.359 nan 8.370 nan 0.000 0.450 3 V N 0.660 120.612 119.914 0.063 0.000 2.220 3 V HA -0.343 3.777 4.120 0.000 0.000 0.250 3 V C 2.525 178.671 176.094 0.087 0.000 1.053 3 V CA 2.023 64.380 62.300 0.095 0.000 1.019 3 V CB -1.128 30.748 31.823 0.087 0.000 0.646 3 V HN 0.258 nan 8.190 nan 0.000 0.455 4 L N -0.394 120.852 121.223 0.039 0.000 2.026 4 L HA -0.320 4.020 4.340 0.000 0.000 0.231 4 L C 2.241 179.146 176.870 0.058 0.000 1.095 4 L CA 2.916 57.768 54.840 0.020 0.000 0.810 4 L CB -1.355 40.685 42.059 -0.033 0.000 0.909 4 L HN 0.531 nan 8.230 nan 0.000 0.444 5 Y N 0.529 120.806 120.300 -0.039 0.000 1.929 5 Y HA -0.426 4.124 4.550 0.000 0.000 0.247 5 Y C 2.753 178.685 175.900 0.054 0.000 1.176 5 Y CA 2.402 60.501 58.100 -0.002 0.000 1.075 5 Y CB -1.257 37.202 38.460 -0.003 0.000 0.907 5 Y HN 0.409 nan 8.280 nan 0.000 0.499 6 S N 0.751 116.425 115.700 -0.043 0.000 2.412 6 S HA -0.348 4.122 4.470 0.000 0.000 0.246 6 S C 2.066 176.592 174.600 -0.123 0.000 1.073 6 S CA 2.278 60.434 58.200 -0.072 0.000 1.186 6 S CB -1.153 62.114 63.200 0.110 0.000 1.084 6 S HN 0.566 nan 8.310 nan 0.000 0.434 7 L N 0.902 122.100 121.223 -0.041 0.000 2.186 7 L HA -0.309 4.031 4.340 0.000 0.000 0.221 7 L C 2.448 179.296 176.870 -0.036 0.000 1.087 7 L CA 1.633 56.469 54.840 -0.007 0.000 0.794 7 L CB -0.968 41.116 42.059 0.041 0.000 0.893 7 L HN 0.298 nan 8.230 nan 0.000 0.442 8 S N -0.618 115.018 115.700 -0.106 0.000 2.315 8 S HA -0.129 4.341 4.470 0.000 0.000 0.211 8 S C 1.837 176.354 174.600 -0.139 0.000 1.029 8 S CA 0.901 59.035 58.200 -0.110 0.000 0.956 8 S CB -0.224 62.905 63.200 -0.118 0.000 0.918 8 S HN 0.199 nan 8.310 nan 0.000 0.470 9 K N 1.530 121.776 120.400 -0.257 0.000 2.304 9 K HA -0.124 4.196 4.320 0.000 0.000 0.204 9 K C 1.831 178.405 176.600 -0.044 0.000 1.044 9 K CA 1.714 57.920 56.287 -0.135 0.000 0.932 9 K CB -0.882 31.520 32.500 -0.164 0.000 0.735 9 K HN 0.320 nan 8.250 nan 0.000 0.468 10 T N 0.728 115.211 114.554 -0.118 0.000 2.639 10 T HA -0.074 4.276 4.350 0.000 0.000 0.261 10 T C 1.673 176.314 174.700 -0.100 0.000 1.053 10 T CA 1.632 63.633 62.100 -0.166 0.000 1.158 10 T CB -0.229 68.558 68.868 -0.136 0.000 0.863 10 T HN 0.144 nan 8.240 nan 0.000 0.413 11 L N 0.868 122.055 121.223 -0.059 0.000 2.012 11 L HA -0.126 4.214 4.340 0.000 0.000 0.210 11 L C 2.692 179.519 176.870 -0.071 0.000 1.073 11 L CA 1.508 56.313 54.840 -0.058 0.000 0.748 11 L CB -0.611 41.443 42.059 -0.007 0.000 0.891 11 L HN 0.236 nan 8.230 nan 0.000 0.431 12 K N 0.775 121.144 120.400 -0.052 0.000 1.969 12 K HA -0.246 4.074 4.320 0.000 0.000 0.216 12 K C 1.573 178.149 176.600 -0.041 0.000 1.048 12 K CA 2.305 58.569 56.287 -0.038 0.000 0.948 12 K CB -0.235 32.251 32.500 -0.023 0.000 0.726 12 K HN 0.112 nan 8.250 nan 0.000 0.442 13 D N -0.109 120.277 120.400 -0.023 0.000 2.393 13 D HA -0.127 4.513 4.640 0.000 0.000 0.220 13 D C 1.117 177.377 176.300 -0.066 0.000 0.974 13 D CA 0.973 54.966 54.000 -0.012 0.000 0.931 13 D CB 0.136 40.969 40.800 0.056 0.000 0.889 13 D HN 0.417 nan 8.370 nan 0.000 0.512 14 A N -0.100 122.653 122.820 -0.112 0.000 1.941 14 A HA 0.075 4.395 4.320 0.000 0.000 0.214 14 A C 2.001 179.493 177.584 -0.153 0.000 1.368 14 A CA 0.369 52.291 52.037 -0.192 0.000 0.651 14 A CB -0.307 18.514 19.000 -0.299 0.000 1.064 14 A HN 0.075 nan 8.150 nan 0.000 0.492 15 R N -0.214 120.213 120.500 -0.122 0.000 2.355 15 R HA -0.136 4.204 4.340 0.000 0.000 0.219 15 R C 0.523 176.787 176.300 -0.060 0.000 1.107 15 R CA 1.576 57.625 56.100 -0.086 0.000 1.021 15 R CB -0.130 30.136 30.300 -0.057 0.000 0.852 15 R HN 0.524 nan 8.270 nan 0.000 0.475 16 D N -0.455 119.911 120.400 -0.057 0.000 2.652 16 D HA -0.014 4.626 4.640 0.000 0.000 0.261 16 D C 1.072 177.351 176.300 -0.034 0.000 1.024 16 D CA 0.789 54.767 54.000 -0.036 0.000 0.958 16 D CB 0.060 40.845 40.800 -0.025 0.000 1.113 16 D HN 0.107 nan 8.370 nan 0.000 0.471 17 K N 0.383 120.757 120.400 -0.042 0.000 2.487 17 K HA 0.187 4.507 4.320 0.000 0.000 0.192 17 K C 0.331 176.912 176.600 -0.031 0.000 1.027 17 K CA 0.198 56.465 56.287 -0.034 0.000 1.054 17 K CB 0.569 33.048 32.500 -0.034 0.000 0.824 17 K HN 0.132 nan 8.250 nan 0.000 0.510 18 I N 2.439 122.981 120.570 -0.048 0.000 2.377 18 I HA 0.087 4.257 4.170 0.000 0.000 0.282 18 I C -0.456 175.654 176.117 -0.012 0.000 1.091 18 I CA -0.790 60.493 61.300 -0.029 0.000 1.207 18 I CB 0.675 38.620 38.000 -0.092 0.000 1.429 18 I HN -0.239 nan 8.210 nan 0.000 0.491 19 V N 1.102 121.025 119.914 0.015 0.000 2.914 19 V HA 0.463 4.583 4.120 0.000 0.000 0.314 19 V C 0.062 176.179 176.094 0.038 0.000 1.084 19 V CA -1.029 61.281 62.300 0.016 0.000 0.963 19 V CB 1.904 33.731 31.823 0.006 0.000 1.025 19 V HN 0.649 nan 8.190 nan 0.000 0.432 20 E N 1.444 121.664 120.200 0.034 0.000 2.752 20 E HA 0.312 4.662 4.350 0.000 0.000 0.241 20 E C 1.112 177.731 176.600 0.032 0.000 1.016 20 E CA 1.410 57.834 56.400 0.040 0.000 0.952 20 E CB -0.356 29.361 29.700 0.028 0.000 0.921 20 E HN 1.521 nan 8.360 nan 0.000 0.515 21 G N 3.322 112.144 108.800 0.036 0.000 2.905 21 G HA2 -0.283 3.677 3.960 0.000 0.000 0.199 21 G HA3 -0.283 3.677 3.960 0.000 0.000 0.199 21 G C 0.533 175.447 174.900 0.025 0.000 1.370 21 G CA -0.064 45.050 45.100 0.024 0.000 0.966 21 G HN 0.755 nan 8.290 nan 0.000 0.522 22 T N 1.575 116.146 114.554 0.027 0.000 2.882 22 T HA 0.174 4.524 4.350 0.000 0.000 0.330 22 T C 0.664 175.384 174.700 0.034 0.000 1.075 22 T CA 0.780 62.895 62.100 0.025 0.000 1.129 22 T CB 0.115 68.997 68.868 0.023 0.000 1.071 22 T HN 0.966 nan 8.240 nan 0.000 0.531 23 L N 5.388 126.627 121.223 0.027 0.000 2.349 23 L HA 0.266 4.606 4.340 0.000 0.000 0.275 23 L C 1.097 178.005 176.870 0.063 0.000 1.115 23 L CA -0.809 54.056 54.840 0.042 0.000 0.820 23 L CB 0.563 42.637 42.059 0.024 0.000 1.135 23 L HN 0.932 nan 8.230 nan 0.000 0.445 24 Y N 2.872 123.149 120.300 -0.038 0.000 2.053 24 Y HA -0.328 4.222 4.550 0.000 0.000 0.277 24 Y C 2.538 178.426 175.900 -0.020 0.000 1.159 24 Y CA 2.094 60.169 58.100 -0.041 0.000 1.125 24 Y CB -0.374 38.046 38.460 -0.066 0.000 0.969 24 Y HN 0.806 nan 8.280 nan 0.000 0.492 25 S N 0.141 115.770 115.700 -0.119 0.000 2.672 25 S HA -0.146 4.324 4.470 0.000 0.000 0.250 25 S C 1.053 175.549 174.600 -0.173 0.000 0.975 25 S CA 1.082 59.167 58.200 -0.190 0.000 0.971 25 S CB -0.738 62.436 63.200 -0.044 0.000 0.765 25 S HN 0.588 nan 8.310 nan 0.000 0.543 26 N N 0.777 119.374 118.700 -0.172 0.000 2.294 26 N HA 0.106 4.846 4.740 0.000 0.000 0.186 26 N C 1.349 176.777 175.510 -0.136 0.000 1.107 26 N CA 1.067 54.051 53.050 -0.110 0.000 0.884 26 N CB 0.854 39.305 38.487 -0.059 0.000 1.030 26 N HN 0.603 nan 8.380 nan 0.000 0.482 27 V N -1.773 117.998 119.914 -0.238 0.000 3.477 27 V HA 0.199 4.319 4.120 0.000 0.000 0.297 27 V C 2.083 177.984 176.094 -0.322 0.000 1.433 27 V CA 0.505 62.676 62.300 -0.216 0.000 1.052 27 V CB 0.019 31.761 31.823 -0.136 0.000 0.895 27 V HN 0.095 nan 8.190 nan 0.000 0.438 28 S N 1.537 116.910 115.700 -0.545 0.000 2.369 28 S HA -0.346 4.124 4.470 0.000 0.000 0.225 28 S C 1.592 176.096 174.600 -0.161 0.000 1.043 28 S CA 2.217 60.125 58.200 -0.487 0.000 1.074 28 S CB -1.026 61.942 63.200 -0.388 0.000 0.962 28 S HN 0.643 nan 8.310 nan 0.000 0.433 29 D N 1.198 121.535 120.400 -0.104 0.000 2.182 29 D HA -0.032 4.608 4.640 0.000 0.000 0.201 29 D C 1.881 178.188 176.300 0.011 0.000 0.986 29 D CA 1.076 55.067 54.000 -0.015 0.000 0.847 29 D CB -0.318 40.489 40.800 0.012 0.000 0.942 29 D HN 0.376 nan 8.370 nan 0.000 0.467 30 L N 0.946 122.154 121.223 -0.024 0.000 2.022 30 L HA -0.098 4.242 4.340 0.000 0.000 0.204 30 L C 2.121 178.981 176.870 -0.017 0.000 1.076 30 L CA 1.005 55.829 54.840 -0.025 0.000 0.749 30 L CB -0.671 41.359 42.059 -0.048 0.000 0.903 30 L HN -0.151 nan 8.230 nan 0.000 0.439 31 I N 0.140 120.708 120.570 -0.002 0.000 2.203 31 I HA -0.436 3.734 4.170 0.000 0.000 0.237 31 I C 2.565 178.759 176.117 0.128 0.000 0.993 31 I CA 1.611 62.966 61.300 0.093 0.000 1.277 31 I CB -1.778 36.331 38.000 0.182 0.000 0.984 31 I HN 0.473 nan 8.210 nan 0.000 0.402 32 Q N 0.135 119.987 119.800 0.086 0.000 1.914 32 Q HA -0.339 4.001 4.340 0.000 0.000 0.222 32 Q C 2.128 178.151 176.000 0.038 0.000 1.031 32 Q CA 2.614 58.458 55.803 0.067 0.000 0.886 32 Q CB -0.979 27.789 28.738 0.050 0.000 0.982 32 Q HN 0.618 nan 8.270 nan 0.000 0.417 33 Q N 0.146 119.945 119.800 -0.001 0.000 2.124 33 Q HA -0.244 4.096 4.340 0.000 0.000 0.215 33 Q C 1.788 177.742 176.000 -0.076 0.000 1.015 33 Q CA 2.299 58.054 55.803 -0.081 0.000 0.890 33 Q CB -0.876 27.709 28.738 -0.254 0.000 0.966 33 Q HN 0.348 nan 8.270 nan 0.000 0.412 34 F N 0.996 120.828 119.950 -0.197 0.000 2.000 34 F HA -0.304 4.223 4.527 0.000 0.000 0.296 34 F C 1.945 177.656 175.800 -0.149 0.000 1.159 34 F CA 2.392 60.274 58.000 -0.197 0.000 1.183 34 F CB -1.020 37.876 39.000 -0.173 0.000 0.959 34 F HN 0.248 nan 8.300 nan 0.000 0.490 35 N N 0.385 119.032 118.700 -0.088 0.000 2.058 35 N HA -0.367 4.373 4.740 0.000 0.000 0.200 35 N C 1.848 177.237 175.510 -0.201 0.000 1.033 35 N CA 2.058 55.009 53.050 -0.165 0.000 0.880 35 N CB -1.097 37.391 38.487 0.002 0.000 1.069 35 N HN 0.429 nan 8.380 nan 0.000 0.461 36 Q N 1.120 120.849 119.800 -0.119 0.000 2.207 36 Q HA -0.234 4.106 4.340 0.000 0.000 0.215 36 Q C 2.002 177.906 176.000 -0.160 0.000 1.006 36 Q CA 2.071 57.810 55.803 -0.107 0.000 0.903 36 Q CB -0.505 28.191 28.738 -0.071 0.000 0.947 36 Q HN 0.551 nan 8.270 nan 0.000 0.414 37 M N -0.661 118.797 119.600 -0.237 0.000 2.139 37 M HA -0.158 4.322 4.480 0.000 0.000 0.260 37 M C 1.960 178.109 176.300 -0.252 0.000 1.078 37 M CA 2.213 57.359 55.300 -0.257 0.000 1.106 37 M CB -0.326 32.066 32.600 -0.348 0.000 1.275 37 M HN 0.396 nan 8.290 nan 0.000 0.425 38 I N 0.801 121.159 120.570 -0.354 0.000 2.161 38 I HA -0.442 3.728 4.170 0.000 0.000 0.246 38 I C 2.342 178.397 176.117 -0.103 0.000 1.048 38 I CA 2.061 63.230 61.300 -0.219 0.000 1.314 38 I CB -1.013 36.832 38.000 -0.257 0.000 1.014 38 I HN 0.485 nan 8.210 nan 0.000 0.418 39 I N 0.427 120.926 120.570 -0.119 0.000 2.052 39 I HA -0.326 3.845 4.170 0.000 0.000 0.235 39 I C 2.645 178.686 176.117 -0.126 0.000 1.046 39 I CA 2.274 63.523 61.300 -0.086 0.000 1.308 39 I CB -0.983 36.968 38.000 -0.082 0.000 1.031 39 I HN 0.269 nan 8.210 nan 0.000 0.395 40 T N 1.052 115.495 114.554 -0.184 0.000 2.760 40 T HA -0.221 4.129 4.350 0.000 0.000 0.269 40 T C 1.806 176.271 174.700 -0.391 0.000 1.047 40 T CA 1.454 63.377 62.100 -0.295 0.000 1.139 40 T CB -0.145 68.526 68.868 -0.329 0.000 0.855 40 T HN 0.183 nan 8.240 nan 0.000 0.471 41 M N 1.007 120.421 119.600 -0.311 0.000 2.095 41 M HA 0.102 4.582 4.480 0.000 0.000 0.257 41 M C 0.869 177.041 176.300 -0.214 0.000 1.089 41 M CA 0.616 55.682 55.300 -0.389 0.000 1.138 41 M CB -1.464 30.877 32.600 -0.433 0.000 1.303 41 M HN 0.116 nan 8.290 nan 0.000 0.422 42 N N 1.514 120.218 118.700 0.007 0.000 2.036 42 N HA -0.020 4.720 4.740 0.000 0.000 0.288 42 N C 1.055 176.616 175.510 0.086 0.000 1.293 42 N CA 1.549 54.696 53.050 0.162 0.000 0.808 42 N CB -0.047 38.535 38.487 0.159 0.000 1.040 42 N HN 0.678 nan 8.380 nan 0.000 0.489 43 G N 1.180 110.070 108.800 0.150 0.000 2.144 43 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 43 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 43 G C -0.221 174.752 174.900 0.121 0.000 0.988 43 G CA -0.420 44.746 45.100 0.110 0.000 0.659 43 G HN 0.631 nan 8.290 nan 0.000 0.522 44 N N 0.401 119.200 118.700 0.165 0.000 2.240 44 N HA 0.519 5.259 4.740 0.000 0.000 0.302 44 N C -0.865 174.882 175.510 0.395 0.000 1.106 44 N CA -0.427 52.762 53.050 0.231 0.000 0.778 44 N CB 1.738 40.397 38.487 0.286 0.000 1.431 44 N HN 0.413 nan 8.380 nan 0.000 0.479 45 E N 0.873 121.279 120.200 0.342 0.000 2.222 45 E HA 0.513 4.863 4.350 0.000 0.000 0.267 45 E C -1.039 175.780 176.600 0.364 0.000 0.884 45 E CA -0.484 56.169 56.400 0.422 0.000 0.764 45 E CB 1.799 31.636 29.700 0.228 0.000 1.169 45 E HN 0.302 nan 8.360 nan 0.000 0.413 46 F N 0.862 121.014 119.950 0.337 0.000 2.631 46 F HA 0.425 4.952 4.527 0.000 0.000 0.328 46 F C -0.285 175.776 175.800 0.435 0.000 1.067 46 F CA -0.724 57.497 58.000 0.369 0.000 0.969 46 F CB 2.027 41.302 39.000 0.458 0.000 1.332 46 F HN 0.254 nan 8.300 nan 0.000 0.490 47 Q N 1.185 121.302 119.800 0.528 0.000 2.281 47 Q HA 0.511 4.851 4.340 0.000 0.000 0.263 47 Q C -1.754 174.445 176.000 0.331 0.000 0.989 47 Q CA -0.579 55.454 55.803 0.383 0.000 0.852 47 Q CB 2.415 31.265 28.738 0.186 0.000 1.337 47 Q HN 0.878 nan 8.270 nan 0.000 0.418 48 T N 0.040 114.807 114.554 0.356 0.000 2.916 48 T HA 0.929 5.279 4.350 0.000 0.000 0.292 48 T C 0.451 175.228 174.700 0.128 0.000 1.055 48 T CA 0.235 62.470 62.100 0.225 0.000 1.009 48 T CB 1.732 70.754 68.868 0.256 0.000 1.118 48 T HN 1.217 nan 8.240 nan 0.000 0.497 49 G N -0.015 108.817 108.800 0.053 0.000 2.587 49 G HA2 0.349 4.309 3.960 0.000 0.000 0.212 49 G HA3 0.349 4.309 3.960 0.000 0.000 0.212 49 G C 0.564 175.474 174.900 0.017 0.000 1.327 49 G CA 0.613 45.719 45.100 0.010 0.000 0.898 49 G HN 2.558 nan 8.290 nan 0.000 0.551 50 G N -1.497 107.309 108.800 0.009 0.000 2.218 50 G HA2 0.055 4.015 3.960 0.000 0.000 0.216 50 G HA3 0.055 4.015 3.960 0.000 0.000 0.216 50 G C 0.504 175.414 174.900 0.018 0.000 0.994 50 G CA 0.801 45.911 45.100 0.016 0.000 0.637 50 G HN 2.078 nan 8.290 nan 0.000 0.505 51 I N 1.055 121.635 120.570 0.016 0.000 2.460 51 I HA 0.585 4.755 4.170 0.000 0.000 0.298 51 I C 1.390 177.530 176.117 0.039 0.000 0.989 51 I CA 0.661 61.977 61.300 0.027 0.000 1.173 51 I CB 1.257 39.275 38.000 0.029 0.000 1.338 51 I HN 1.219 nan 8.210 nan 0.000 0.456 52 G N 6.380 115.209 108.800 0.049 0.000 2.632 52 G HA2 -0.378 3.582 3.960 0.000 0.000 0.322 52 G HA3 -0.378 3.582 3.960 0.000 0.000 0.322 52 G C 0.424 175.367 174.900 0.073 0.000 1.326 52 G CA 0.557 45.695 45.100 0.065 0.000 0.986 52 G HN 0.760 nan 8.290 nan 0.000 0.541 53 N N 0.655 119.421 118.700 0.110 0.000 2.484 53 N HA 0.227 4.967 4.740 0.000 0.000 0.245 53 N C -0.157 175.460 175.510 0.178 0.000 1.184 53 N CA 0.048 53.178 53.050 0.135 0.000 0.884 53 N CB 0.023 38.598 38.487 0.147 0.000 1.182 53 N HN 0.383 nan 8.380 nan 0.000 0.493 54 L N 1.462 122.729 121.223 0.074 0.000 2.265 54 L HA 0.510 4.850 4.340 0.000 0.000 0.289 54 L C -2.358 174.492 176.870 -0.033 0.000 1.033 54 L CA -1.934 52.870 54.840 -0.059 0.000 0.814 54 L CB 1.054 43.012 42.059 -0.168 0.000 1.203 54 L HN -0.100 nan 8.230 nan 0.000 0.423 55 P HA 0.127 nan 4.420 nan 0.000 0.268 55 P C -0.795 176.498 177.300 -0.012 0.000 1.208 55 P CA 0.363 63.461 63.100 -0.004 0.000 0.777 55 P CB 0.389 32.096 31.700 0.011 0.000 0.875 56 I N 2.445 123.008 120.570 -0.012 0.000 2.442 56 I HA 0.287 4.457 4.170 0.000 0.000 0.279 56 I C 0.605 176.687 176.117 -0.059 0.000 1.081 56 I CA -0.379 60.917 61.300 -0.007 0.000 1.197 56 I CB 0.246 38.245 38.000 -0.002 0.000 1.394 56 I HN 0.126 nan 8.210 nan 0.000 0.488 57 R N 3.522 123.968 120.500 -0.091 0.000 2.404 57 R HA 0.428 4.768 4.340 0.000 0.000 0.291 57 R C -0.551 175.409 176.300 -0.566 0.000 1.025 57 R CA -0.691 55.194 56.100 -0.358 0.000 0.991 57 R CB 1.085 31.095 30.300 -0.483 0.000 1.053 57 R HN 0.380 nan 8.270 nan 0.000 0.479 58 N N 1.073 119.375 118.700 -0.664 0.000 2.417 58 N HA 0.440 5.180 4.740 0.000 0.000 0.300 58 N C -1.592 173.517 175.510 -0.668 0.000 1.102 58 N CA -0.391 52.367 53.050 -0.486 0.000 0.886 58 N CB 1.011 39.413 38.487 -0.141 0.000 1.203 58 N HN 0.306 nan 8.380 nan 0.000 0.496 59 W N 0.481 121.905 121.300 0.207 0.000 2.936 59 W HA 0.579 5.239 4.660 0.000 0.000 0.338 59 W C -0.452 176.222 176.519 0.259 0.000 1.121 59 W CA -0.664 56.784 57.345 0.171 0.000 1.209 59 W CB 0.964 30.443 29.460 0.030 0.000 1.420 59 W HN 0.155 nan 8.180 nan 0.000 0.516 60 N N 0.729 119.658 118.700 0.382 0.000 2.405 60 N HA 0.607 5.347 4.740 0.000 0.000 0.285 60 N C -1.895 173.737 175.510 0.203 0.000 1.262 60 N CA -0.683 52.604 53.050 0.394 0.000 0.773 60 N CB 2.257 40.884 38.487 0.233 0.000 1.490 60 N HN 0.169 nan 8.380 nan 0.000 0.486 61 F N 0.074 120.163 119.950 0.233 0.000 2.540 61 F HA 0.364 4.891 4.527 0.000 0.000 0.317 61 F C -0.302 175.670 175.800 0.287 0.000 1.104 61 F CA -0.811 57.376 58.000 0.313 0.000 0.913 61 F CB 1.742 40.816 39.000 0.123 0.000 1.170 61 F HN 0.327 nan 8.300 nan 0.000 0.450 62 D N 2.551 123.278 120.400 0.545 0.000 2.484 62 D HA 0.329 4.969 4.640 0.000 0.000 0.223 62 D C -1.860 174.484 176.300 0.073 0.000 1.350 62 D CA 0.078 54.219 54.000 0.236 0.000 0.940 62 D CB 0.090 40.908 40.800 0.029 0.000 1.525 62 D HN 0.143 nan 8.370 nan 0.000 0.504 63 F N 0.748 120.731 119.950 0.054 0.000 2.577 63 F HA 0.789 5.316 4.527 0.000 0.000 0.318 63 F C 1.252 177.063 175.800 0.019 0.000 1.065 63 F CA -0.722 57.298 58.000 0.033 0.000 0.929 63 F CB 2.016 41.055 39.000 0.065 0.000 1.237 63 F HN 0.166 nan 8.300 nan 0.000 0.468 64 G N 1.133 110.033 108.800 0.167 0.000 2.547 64 G HA2 0.591 4.551 3.960 0.000 0.000 0.291 64 G HA3 0.591 4.551 3.960 0.000 0.000 0.291 64 G C -0.244 174.731 174.900 0.126 0.000 1.211 64 G CA -0.565 44.597 45.100 0.103 0.000 0.950 64 G HN 0.551 nan 8.290 nan 0.000 0.504 65 L N -1.457 119.821 121.223 0.092 0.000 2.884 65 L HA 0.595 4.935 4.340 0.000 0.000 0.199 65 L C -0.083 176.862 176.870 0.125 0.000 1.828 65 L CA -0.840 54.059 54.840 0.098 0.000 2.124 65 L CB 0.368 42.471 42.059 0.073 0.000 2.736 65 L HN 0.190 nan 8.230 nan 0.000 0.592 66 L N -0.373 120.941 121.223 0.151 0.000 2.386 66 L HA 0.486 4.826 4.340 0.000 0.000 0.271 66 L C 0.237 177.223 176.870 0.194 0.000 0.993 66 L CA -0.734 54.230 54.840 0.207 0.000 0.819 66 L CB 1.782 43.998 42.059 0.261 0.000 1.294 66 L HN 0.565 nan 8.230 nan 0.000 0.414 67 G N 0.233 109.160 108.800 0.211 0.000 2.771 67 G HA2 0.241 4.201 3.960 0.000 0.000 0.242 67 G HA3 0.241 4.201 3.960 0.000 0.000 0.242 67 G C 0.753 175.623 174.900 -0.051 0.000 1.233 67 G CA 0.572 45.699 45.100 0.046 0.000 0.858 67 G HN 0.775 nan 8.290 nan 0.000 0.591 68 T N -3.663 110.784 114.554 -0.178 0.000 2.986 68 T HA 0.204 4.554 4.350 0.000 0.000 0.264 68 T C 1.009 175.331 174.700 -0.631 0.000 0.964 68 T CA 0.607 62.513 62.100 -0.324 0.000 0.895 68 T CB 0.028 68.843 68.868 -0.089 0.000 1.163 68 T HN 0.509 nan 8.240 nan 0.000 0.517 69 T N 2.678 116.986 114.554 -0.410 0.000 2.788 69 T HA 0.671 5.021 4.350 0.000 0.000 0.280 69 T C -0.374 174.052 174.700 -0.456 0.000 0.984 69 T CA -0.483 61.399 62.100 -0.364 0.000 0.972 69 T CB 0.396 69.140 68.868 -0.206 0.000 1.039 69 T HN 0.485 nan 8.240 nan 0.000 0.530 70 L N 0.352 121.386 121.223 -0.315 0.000 1.541 70 L HA -0.124 4.216 4.340 0.000 0.000 0.531 70 L C 0.705 177.460 176.870 -0.192 0.000 1.000 70 L CA -0.486 54.199 54.840 -0.259 0.000 1.155 70 L CB -0.388 41.467 42.059 -0.342 0.000 1.977 70 L HN 0.526 nan 8.230 nan 0.000 1.079 71 L N 3.100 124.267 121.223 -0.093 0.000 1.976 71 L HA 0.042 4.382 4.340 0.000 0.000 0.209 71 L C 1.034 177.906 176.870 0.004 0.000 1.071 71 L CA 2.244 57.071 54.840 -0.021 0.000 0.746 71 L CB -0.115 41.935 42.059 -0.014 0.000 0.890 71 L HN 0.738 nan 8.230 nan 0.000 0.432 72 N N -1.807 116.877 118.700 -0.027 0.000 2.471 72 N HA 0.500 5.240 4.740 0.000 0.000 0.288 72 N C -1.366 174.113 175.510 -0.051 0.000 1.220 72 N CA -0.616 52.427 53.050 -0.012 0.000 0.893 72 N CB 1.050 39.534 38.487 -0.004 0.000 1.256 72 N HN -0.040 nan 8.380 nan 0.000 0.534 73 L N 1.105 122.317 121.223 -0.019 0.000 2.305 73 L HA 0.327 4.667 4.340 0.000 0.000 0.281 73 L C -0.151 176.732 176.870 0.021 0.000 1.085 73 L CA -0.734 54.096 54.840 -0.017 0.000 0.813 73 L CB 0.510 42.621 42.059 0.087 0.000 1.157 73 L HN 0.634 nan 8.230 nan 0.000 0.436 74 D N 2.802 123.219 120.400 0.029 0.000 2.163 74 D HA 0.256 4.896 4.640 0.000 0.000 0.248 74 D C 0.765 177.119 176.300 0.090 0.000 1.035 74 D CA -0.324 53.702 54.000 0.045 0.000 0.872 74 D CB 2.070 42.883 40.800 0.022 0.000 1.183 74 D HN 0.529 nan 8.370 nan 0.000 0.445 75 A N 3.836 126.691 122.820 0.059 0.000 1.906 75 A HA -0.423 3.897 4.320 0.000 0.000 0.222 75 A C 1.960 179.582 177.584 0.064 0.000 1.282 75 A CA 2.743 54.812 52.037 0.053 0.000 0.675 75 A CB -1.446 17.572 19.000 0.031 0.000 0.838 75 A HN 0.825 nan 8.150 nan 0.000 0.469 76 N N -1.820 116.918 118.700 0.064 0.000 2.132 76 N HA -0.260 4.480 4.740 0.000 0.000 0.191 76 N C 1.548 177.114 175.510 0.094 0.000 1.015 76 N CA 2.287 55.375 53.050 0.063 0.000 0.864 76 N CB -0.477 38.045 38.487 0.058 0.000 1.006 76 N HN 0.584 nan 8.380 nan 0.000 0.430 77 Y N 0.563 120.857 120.300 -0.009 0.000 2.128 77 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 77 Y C 2.116 178.010 175.900 -0.011 0.000 1.154 77 Y CA 1.682 59.776 58.100 -0.010 0.000 1.149 77 Y CB -0.667 37.786 38.460 -0.013 0.000 0.976 77 Y HN -0.009 nan 8.280 nan 0.000 0.505 78 V N 0.428 120.338 119.914 -0.008 0.000 2.214 78 V HA -0.325 3.795 4.120 0.000 0.000 0.245 78 V C 2.377 178.399 176.094 -0.121 0.000 1.047 78 V CA 2.274 64.513 62.300 -0.102 0.000 0.998 78 V CB -0.952 30.862 31.823 -0.014 0.000 0.633 78 V HN 0.294 nan 8.190 nan 0.000 0.446 79 E N 0.907 121.075 120.200 -0.053 0.000 2.169 79 E HA -0.268 4.082 4.350 0.000 0.000 0.202 79 E C 2.344 178.913 176.600 -0.051 0.000 1.016 79 E CA 2.349 58.725 56.400 -0.039 0.000 0.817 79 E CB -0.773 28.919 29.700 -0.013 0.000 0.736 79 E HN 0.886 nan 8.360 nan 0.000 0.462 80 T N -2.030 112.479 114.554 -0.075 0.000 3.035 80 T HA 0.204 4.554 4.350 0.000 0.000 0.268 80 T C 1.851 176.493 174.700 -0.095 0.000 1.109 80 T CA 0.953 63.012 62.100 -0.067 0.000 1.119 80 T CB 0.148 68.982 68.868 -0.058 0.000 0.900 80 T HN 0.169 nan 8.240 nan 0.000 0.503 81 A N 1.926 124.638 122.820 -0.181 0.000 1.887 81 A HA 0.278 4.598 4.320 0.000 0.000 0.210 81 A C 2.511 180.031 177.584 -0.107 0.000 1.221 81 A CA 0.417 52.333 52.037 -0.201 0.000 0.635 81 A CB -0.485 18.285 19.000 -0.383 0.000 0.881 81 A HN 0.357 nan 8.150 nan 0.000 0.456 82 R N 0.199 120.640 120.500 -0.099 0.000 2.133 82 R HA -0.187 4.153 4.340 0.000 0.000 0.247 82 R C 2.138 178.449 176.300 0.018 0.000 1.151 82 R CA 1.530 57.603 56.100 -0.045 0.000 0.971 82 R CB -0.373 29.906 30.300 -0.035 0.000 0.866 82 R HN 0.656 nan 8.270 nan 0.000 0.447 83 N N -0.028 118.688 118.700 0.027 0.000 2.223 83 N HA -0.129 4.611 4.740 0.000 0.000 0.185 83 N C 1.045 176.648 175.510 0.156 0.000 1.016 83 N CA 1.675 54.770 53.050 0.074 0.000 0.863 83 N CB 0.062 38.576 38.487 0.046 0.000 0.983 83 N HN 0.141 nan 8.380 nan 0.000 0.429 84 T N 1.096 115.746 114.554 0.160 0.000 2.942 84 T HA 0.144 4.494 4.350 0.000 0.000 0.265 84 T C 2.055 176.892 174.700 0.229 0.000 1.062 84 T CA 0.317 62.581 62.100 0.274 0.000 1.139 84 T CB 0.203 69.210 68.868 0.231 0.000 0.883 84 T HN 0.192 nan 8.240 nan 0.000 0.468 85 I N 1.579 122.214 120.570 0.107 0.000 2.142 85 I HA -0.168 4.002 4.170 0.000 0.000 0.240 85 I C 2.256 178.500 176.117 0.212 0.000 1.078 85 I CA 1.183 62.535 61.300 0.086 0.000 1.343 85 I CB -0.441 37.553 38.000 -0.009 0.000 1.046 85 I HN 0.125 nan 8.210 nan 0.000 0.405 86 D N 0.186 120.697 120.400 0.185 0.000 2.239 86 D HA -0.255 4.385 4.640 0.000 0.000 0.202 86 D C 1.864 178.339 176.300 0.292 0.000 0.993 86 D CA 1.505 55.624 54.000 0.198 0.000 0.874 86 D CB -0.220 40.676 40.800 0.160 0.000 0.922 86 D HN 0.405 nan 8.370 nan 0.000 0.464 87 Y N -0.198 120.243 120.300 0.235 0.000 2.337 87 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 87 Y C 1.786 177.759 175.900 0.121 0.000 1.123 87 Y CA 0.784 59.008 58.100 0.206 0.000 1.201 87 Y CB -0.263 38.333 38.460 0.227 0.000 1.011 87 Y HN -0.180 nan 8.280 nan 0.000 0.545 88 F N -1.223 118.728 119.950 0.003 0.000 2.234 88 F HA -0.118 4.409 4.527 0.000 0.000 0.296 88 F C 2.273 178.068 175.800 -0.009 0.000 1.089 88 F CA 1.153 59.118 58.000 -0.059 0.000 1.343 88 F CB -1.041 37.946 39.000 -0.022 0.000 1.040 88 F HN -0.173 nan 8.300 nan 0.000 0.498 89 V N 0.187 120.215 119.914 0.191 0.000 2.214 89 V HA -0.347 3.773 4.120 0.000 0.000 0.244 89 V C 2.090 178.194 176.094 0.017 0.000 1.045 89 V CA 2.276 64.629 62.300 0.088 0.000 0.993 89 V CB -0.934 30.940 31.823 0.086 0.000 0.633 89 V HN 0.199 nan 8.190 nan 0.000 0.449 90 D N -0.841 119.588 120.400 0.049 0.000 2.322 90 D HA -0.233 4.407 4.640 0.000 0.000 0.210 90 D C 1.622 177.864 176.300 -0.096 0.000 0.983 90 D CA 1.187 55.221 54.000 0.057 0.000 0.902 90 D CB -0.137 40.769 40.800 0.177 0.000 0.905 90 D HN 0.440 nan 8.370 nan 0.000 0.483 91 F N 0.071 119.709 119.950 -0.519 0.000 2.092 91 F HA -0.044 4.484 4.527 0.000 0.000 0.286 91 F C 2.233 177.634 175.800 -0.665 0.000 1.116 91 F CA 0.926 58.279 58.000 -1.077 0.000 1.185 91 F CB -0.837 37.482 39.000 -1.135 0.000 1.034 91 F HN -0.126 nan 8.300 nan 0.000 0.479 92 V N 1.111 120.692 119.914 -0.555 0.000 2.277 92 V HA -0.402 3.718 4.120 0.000 0.000 0.253 92 V C 2.167 178.022 176.094 -0.399 0.000 1.067 92 V CA 2.386 64.382 62.300 -0.508 0.000 1.047 92 V CB -1.111 30.606 31.823 -0.178 0.000 0.649 92 V HN 0.442 nan 8.190 nan 0.000 0.447 93 D N 0.416 120.667 120.400 -0.249 0.000 2.127 93 D HA -0.229 4.411 4.640 0.000 0.000 0.190 93 D C 2.056 178.245 176.300 -0.186 0.000 1.000 93 D CA 1.900 55.814 54.000 -0.145 0.000 0.839 93 D CB -0.343 40.424 40.800 -0.055 0.000 0.955 93 D HN 0.390 nan 8.370 nan 0.000 0.446 94 N N -0.542 118.019 118.700 -0.231 0.000 2.272 94 N HA -0.119 4.621 4.740 0.000 0.000 0.185 94 N C 1.857 177.195 175.510 -0.287 0.000 1.014 94 N CA 0.754 53.696 53.050 -0.180 0.000 0.870 94 N CB 0.114 38.619 38.487 0.030 0.000 0.975 94 N HN 0.177 nan 8.380 nan 0.000 0.433 95 V N 0.515 120.115 119.914 -0.523 0.000 2.283 95 V HA -0.198 3.922 4.120 0.000 0.000 0.243 95 V C 2.603 178.544 176.094 -0.254 0.000 1.039 95 V CA 1.023 63.036 62.300 -0.478 0.000 1.016 95 V CB -0.701 30.690 31.823 -0.720 0.000 0.650 95 V HN 0.320 nan 8.190 nan 0.000 0.449 96 C N 0.337 119.502 119.300 -0.224 0.000 2.396 96 C HA -0.272 4.188 4.460 0.000 0.000 0.281 96 C C 2.980 177.925 174.990 -0.075 0.000 1.208 96 C CA 1.911 60.858 59.018 -0.119 0.000 1.754 96 C CB -1.016 26.669 27.740 -0.091 0.000 2.044 96 C HN 0.536 nan 8.230 nan 0.000 0.449 97 M N 0.367 119.920 119.600 -0.078 0.000 2.116 97 M HA -0.244 4.236 4.480 0.000 0.000 0.255 97 M C 1.740 178.005 176.300 -0.059 0.000 1.075 97 M CA 2.368 57.635 55.300 -0.055 0.000 1.087 97 M CB -1.024 31.513 32.600 -0.105 0.000 1.340 97 M HN 0.452 nan 8.290 nan 0.000 0.402 98 D N 0.192 120.542 120.400 -0.082 0.000 2.178 98 D HA -0.186 4.454 4.640 0.000 0.000 0.201 98 D C 1.782 178.074 176.300 -0.015 0.000 0.980 98 D CA 1.222 55.191 54.000 -0.051 0.000 0.842 98 D CB 0.089 40.861 40.800 -0.046 0.000 0.948 98 D HN 0.344 nan 8.370 nan 0.000 0.472 99 E N -1.115 119.075 120.200 -0.015 0.000 2.474 99 E HA 0.166 4.516 4.350 0.000 0.000 0.195 99 E C 1.220 177.852 176.600 0.052 0.000 1.039 99 E CA 0.104 56.512 56.400 0.014 0.000 0.881 99 E CB -0.031 29.667 29.700 -0.004 0.000 0.970 99 E HN 0.264 nan 8.360 nan 0.000 0.486 100 M N 0.141 119.772 119.600 0.052 0.000 2.505 100 M HA 0.089 4.569 4.480 0.000 0.000 0.230 100 M C 0.847 177.222 176.300 0.125 0.000 1.153 100 M CA 0.075 55.433 55.300 0.096 0.000 0.997 100 M CB 0.827 33.474 32.600 0.078 0.000 1.606 100 M HN 0.190 nan 8.290 nan 0.000 0.481 101 V N -3.581 116.399 119.914 0.110 0.000 3.350 101 V HA 0.291 4.411 4.120 0.000 0.000 0.246 101 V C 0.719 176.890 176.094 0.128 0.000 1.363 101 V CA -0.399 61.978 62.300 0.128 0.000 1.162 101 V CB -0.054 31.826 31.823 0.095 0.000 0.947 101 V HN 0.194 nan 8.190 nan 0.000 0.454 102 R N 2.772 123.328 120.500 0.093 0.000 2.543 102 R HA 0.544 4.884 4.340 0.000 0.000 0.277 102 R C -0.414 175.928 176.300 0.070 0.000 1.074 102 R CA 0.241 56.383 56.100 0.070 0.000 1.076 102 R CB 0.411 30.739 30.300 0.046 0.000 0.993 102 R HN 0.724 nan 8.270 nan 0.000 0.459 103 E N 0.571 120.788 120.200 0.027 0.000 2.317 103 E HA 0.423 4.773 4.350 0.000 0.000 0.270 103 E C -1.256 175.314 176.600 -0.049 0.000 0.885 103 E CA -0.981 55.394 56.400 -0.041 0.000 0.760 103 E CB 2.291 31.911 29.700 -0.134 0.000 1.227 103 E HN 0.335 nan 8.360 nan 0.000 0.434 104 S N 1.113 116.772 115.700 -0.068 0.000 2.736 104 S HA 0.056 4.526 4.470 0.000 0.000 0.285 104 S C 0.483 175.042 174.600 -0.068 0.000 1.163 104 S CA -0.481 57.689 58.200 -0.050 0.000 1.025 104 S CB 1.314 64.501 63.200 -0.022 0.000 1.030 104 S HN 0.546 nan 8.310 nan 0.000 0.486 105 Q N 2.795 122.556 119.800 -0.065 0.000 2.062 105 Q HA -0.171 4.169 4.340 0.000 0.000 0.209 105 Q C 1.864 177.832 176.000 -0.053 0.000 0.996 105 Q CA 1.810 57.573 55.803 -0.066 0.000 0.859 105 Q CB -0.380 28.328 28.738 -0.049 0.000 0.920 105 Q HN 0.683 nan 8.270 nan 0.000 0.415 106 R N 1.014 121.491 120.500 -0.038 0.000 2.280 106 R HA -0.082 4.258 4.340 0.000 0.000 0.209 106 R C 0.477 176.760 176.300 -0.029 0.000 1.059 106 R CA 1.533 57.616 56.100 -0.029 0.000 0.847 106 R CB -0.681 29.607 30.300 -0.020 0.000 0.763 106 R HN 0.087 nan 8.270 nan 0.000 0.452 107 N N -0.175 118.514 118.700 -0.018 0.000 3.234 107 N HA 0.222 4.962 4.740 0.000 0.000 0.272 107 N C -0.305 175.205 175.510 -0.001 0.000 1.254 107 N CA 0.231 53.276 53.050 -0.008 0.000 1.087 107 N CB 0.879 39.369 38.487 0.005 0.000 1.356 107 N HN 0.495 nan 8.380 nan 0.000 0.511 108 G N -0.023 108.766 108.800 -0.019 0.000 2.956 108 G HA2 -0.109 3.851 3.960 0.000 0.000 0.207 108 G HA3 -0.109 3.851 3.960 0.000 0.000 0.207 108 G C 1.107 176.026 174.900 0.031 0.000 1.162 108 G CA 0.185 45.274 45.100 -0.018 0.000 0.796 108 G HN 0.488 nan 8.290 nan 0.000 0.527 109 I N -0.292 120.302 120.570 0.040 0.000 4.057 109 I HA 0.582 4.752 4.170 0.000 0.000 0.334 109 I C 1.181 177.393 176.117 0.157 0.000 1.308 109 I CA -0.642 60.706 61.300 0.080 0.000 1.125 109 I CB 0.264 38.263 38.000 -0.002 0.000 1.034 109 I HN 0.049 nan 8.210 nan 0.000 0.401 110 A N 0.865 123.754 122.820 0.115 0.000 2.269 110 A HA 0.804 5.124 4.320 0.000 0.000 0.327 110 A C -2.558 175.094 177.584 0.113 0.000 1.112 110 A CA -1.506 50.608 52.037 0.127 0.000 0.865 110 A CB -0.254 18.790 19.000 0.074 0.000 1.227 110 A HN 0.094 nan 8.150 nan 0.000 0.498 111 P HA 0.161 nan 4.420 nan 0.000 0.269 111 P C -0.067 177.254 177.300 0.035 0.000 1.209 111 P CA 0.046 63.178 63.100 0.053 0.000 0.776 111 P CB 0.686 32.401 31.700 0.026 0.000 0.876 112 Q N 0.484 120.301 119.800 0.028 0.000 2.619 112 Q HA 0.080 4.420 4.340 0.000 0.000 0.195 112 Q C 0.570 176.575 176.000 0.009 0.000 0.910 112 Q CA 0.550 56.365 55.803 0.020 0.000 0.862 112 Q CB -1.257 27.498 28.738 0.029 0.000 1.123 112 Q HN 0.605 nan 8.270 nan 0.000 0.636 113 S N 2.323 118.028 115.700 0.009 0.000 2.554 113 S HA -0.063 4.407 4.470 0.000 0.000 0.290 113 S C 0.526 175.123 174.600 -0.005 0.000 1.309 113 S CA 0.063 58.266 58.200 0.005 0.000 1.047 113 S CB 0.458 63.660 63.200 0.004 0.000 0.828 113 S HN 0.099 nan 8.310 nan 0.000 0.509 114 D N 2.278 122.677 120.400 -0.002 0.000 2.221 114 D HA -0.060 4.580 4.640 0.000 0.000 0.204 114 D C 2.014 178.294 176.300 -0.034 0.000 0.982 114 D CA 1.515 55.501 54.000 -0.024 0.000 0.857 114 D CB -0.511 40.282 40.800 -0.013 0.000 0.934 114 D HN 0.608 nan 8.370 nan 0.000 0.475 115 S N 0.506 116.223 115.700 0.028 0.000 2.338 115 S HA -0.123 4.347 4.470 0.000 0.000 0.218 115 S C 1.836 176.482 174.600 0.077 0.000 1.032 115 S CA 0.505 58.776 58.200 0.117 0.000 0.999 115 S CB -0.310 62.962 63.200 0.120 0.000 0.905 115 S HN 0.172 nan 8.310 nan 0.000 0.439 116 L N 2.070 123.299 121.223 0.011 0.000 2.072 116 L HA 0.144 4.484 4.340 0.000 0.000 0.205 116 L C 1.944 178.778 176.870 -0.060 0.000 1.079 116 L CA 1.342 56.169 54.840 -0.022 0.000 0.752 116 L CB -0.736 41.304 42.059 -0.032 0.000 0.906 116 L HN 0.281 nan 8.230 nan 0.000 0.436 117 I N -0.124 120.413 120.570 -0.055 0.000 2.229 117 I HA -0.408 3.762 4.170 0.000 0.000 0.250 117 I C 2.501 178.541 176.117 -0.129 0.000 1.096 117 I CA 1.835 63.094 61.300 -0.069 0.000 1.358 117 I CB -0.411 37.557 38.000 -0.054 0.000 1.047 117 I HN 0.367 nan 8.210 nan 0.000 0.422 118 K N 0.980 121.270 120.400 -0.183 0.000 2.211 118 K HA -0.107 4.213 4.320 0.000 0.000 0.203 118 K C 2.042 178.325 176.600 -0.529 0.000 1.050 118 K CA 0.835 56.929 56.287 -0.322 0.000 0.945 118 K CB 0.102 32.351 32.500 -0.418 0.000 0.732 118 K HN 0.310 nan 8.250 nan 0.000 0.451 119 L N 0.440 121.433 121.223 -0.384 0.000 2.131 119 L HA -0.100 4.240 4.340 0.000 0.000 0.206 119 L C 2.264 178.966 176.870 -0.280 0.000 1.087 119 L CA 1.095 55.663 54.840 -0.454 0.000 0.767 119 L CB -0.485 41.487 42.059 -0.144 0.000 0.917 119 L HN 0.205 nan 8.230 nan 0.000 0.441 120 S N 0.206 115.815 115.700 -0.152 0.000 2.500 120 S HA -0.045 4.425 4.470 0.000 0.000 0.239 120 S C 1.324 175.896 174.600 -0.046 0.000 0.989 120 S CA 0.246 58.412 58.200 -0.057 0.000 0.951 120 S CB -1.304 61.883 63.200 -0.023 0.000 0.759 120 S HN 0.359 nan 8.310 nan 0.000 0.523 121 G N 1.218 109.939 108.800 -0.130 0.000 2.562 121 G HA2 0.300 4.260 3.960 0.000 0.000 0.233 121 G HA3 0.300 4.260 3.960 0.000 0.000 0.233 121 G C 0.627 175.583 174.900 0.093 0.000 1.266 121 G CA -0.090 44.985 45.100 -0.041 0.000 0.852 121 G HN 0.266 nan 8.290 nan 0.000 0.581 122 I N 0.663 121.302 120.570 0.116 0.000 2.202 122 I HA -0.113 4.057 4.170 0.000 0.000 0.242 122 I C 2.756 178.984 176.117 0.186 0.000 1.091 122 I CA 1.703 63.080 61.300 0.130 0.000 1.368 122 I CB -0.229 37.824 38.000 0.088 0.000 1.058 122 I HN 0.729 nan 8.210 nan 0.000 0.410 123 K N -0.629 119.910 120.400 0.233 0.000 2.520 123 K HA -0.176 4.144 4.320 0.000 0.000 0.197 123 K C 1.263 177.934 176.600 0.119 0.000 1.044 123 K CA 1.581 57.971 56.287 0.171 0.000 0.938 123 K CB -0.645 31.938 32.500 0.138 0.000 0.767 123 K HN 0.313 nan 8.250 nan 0.000 0.481 124 F N 0.970 120.931 119.950 0.019 0.000 2.717 124 F HA 0.247 4.774 4.527 0.000 0.000 0.297 124 F C 1.970 177.783 175.800 0.022 0.000 1.113 124 F CA -0.279 57.731 58.000 0.017 0.000 1.319 124 F CB 0.148 39.166 39.000 0.029 0.000 1.097 124 F HN -0.152 nan 8.300 nan 0.000 0.595 125 K N 1.139 121.666 120.400 0.213 0.000 2.286 125 K HA -0.127 4.193 4.320 0.000 0.000 0.203 125 K C 1.699 178.359 176.600 0.099 0.000 1.045 125 K CA 1.081 57.451 56.287 0.140 0.000 0.935 125 K CB -0.201 32.367 32.500 0.114 0.000 0.737 125 K HN 0.062 nan 8.250 nan 0.000 0.460 126 R N -0.132 120.407 120.500 0.065 0.000 2.395 126 R HA -0.035 4.305 4.340 0.000 0.000 0.203 126 R C 0.949 177.268 176.300 0.032 0.000 1.076 126 R CA 0.789 56.909 56.100 0.034 0.000 1.059 126 R CB -0.187 30.110 30.300 -0.006 0.000 0.860 126 R HN 0.328 nan 8.270 nan 0.000 0.476 127 I N -1.132 119.470 120.570 0.054 0.000 4.181 127 I HA -0.010 4.160 4.170 0.000 0.000 0.331 127 I C 0.634 176.813 176.117 0.104 0.000 1.312 127 I CA -0.421 60.906 61.300 0.046 0.000 1.146 127 I CB -0.054 37.963 38.000 0.027 0.000 1.074 127 I HN 0.000 nan 8.210 nan 0.000 0.402 128 N N 2.600 121.384 118.700 0.140 0.000 2.265 128 N HA -0.025 4.715 4.740 0.000 0.000 0.231 128 N C -0.734 174.960 175.510 0.306 0.000 1.266 128 N CA 1.029 54.198 53.050 0.197 0.000 0.862 128 N CB 0.460 39.044 38.487 0.161 0.000 1.100 128 N HN 0.130 nan 8.380 nan 0.000 0.439 129 F N 0.699 120.708 119.950 0.100 0.000 2.780 129 F HA 0.130 4.657 4.527 0.000 0.000 0.320 129 F C -1.202 174.677 175.800 0.133 0.000 1.118 129 F CA -1.003 57.049 58.000 0.086 0.000 0.964 129 F CB 0.197 39.224 39.000 0.045 0.000 1.249 129 F HN 0.560 nan 8.300 nan 0.000 0.455 130 D N 3.687 123.615 120.400 -0.785 0.000 3.060 130 D HA -0.279 4.361 4.640 0.000 0.000 0.209 130 D C -0.646 175.689 176.300 0.059 0.000 1.232 130 D CA 1.283 54.934 54.000 -0.582 0.000 0.841 130 D CB -0.611 39.537 40.800 -1.087 0.000 0.863 130 D HN 0.709 nan 8.370 nan 0.000 0.389 131 N N 1.018 119.778 118.700 0.099 0.000 3.034 131 N HA 0.145 4.885 4.740 0.000 0.000 0.265 131 N C 0.624 176.118 175.510 -0.026 0.000 1.166 131 N CA 0.099 53.192 53.050 0.072 0.000 1.081 131 N CB 0.532 38.980 38.487 -0.065 0.000 1.378 131 N HN 0.253 nan 8.380 nan 0.000 0.520 132 S N -1.216 114.519 115.700 0.058 0.000 2.559 132 S HA 0.019 4.489 4.470 0.000 0.000 0.226 132 S C 0.752 175.371 174.600 0.032 0.000 1.000 132 S CA -0.582 57.628 58.200 0.017 0.000 0.948 132 S CB 0.540 63.750 63.200 0.016 0.000 0.870 132 S HN 0.241 nan 8.310 nan 0.000 0.497 133 S N 2.438 118.181 115.700 0.073 0.000 2.437 133 S HA 0.136 4.606 4.470 0.000 0.000 0.304 133 S C 1.171 175.802 174.600 0.051 0.000 1.167 133 S CA -0.277 57.984 58.200 0.103 0.000 1.106 133 S CB -0.050 63.295 63.200 0.242 0.000 1.099 133 S HN 0.547 nan 8.310 nan 0.000 0.524 134 E N 3.788 124.026 120.200 0.063 0.000 2.435 134 E HA -0.335 4.015 4.350 0.000 0.000 0.242 134 E C 0.507 177.111 176.600 0.006 0.000 1.125 134 E CA 2.397 58.812 56.400 0.026 0.000 1.067 134 E CB -0.271 29.475 29.700 0.076 0.000 0.903 134 E HN 0.948 nan 8.360 nan 0.000 0.466 135 Y N -0.507 119.793 120.300 -0.001 0.000 2.184 135 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 135 Y C 2.209 178.155 175.900 0.077 0.000 1.129 135 Y CA 1.212 59.371 58.100 0.098 0.000 1.144 135 Y CB -0.391 38.172 38.460 0.172 0.000 0.995 135 Y HN 0.206 nan 8.280 nan 0.000 0.513 136 I N 0.319 120.927 120.570 0.065 0.000 2.315 136 I HA -0.229 3.941 4.170 0.000 0.000 0.248 136 I C 2.287 178.388 176.117 -0.028 0.000 1.117 136 I CA 1.509 62.761 61.300 -0.080 0.000 1.404 136 I CB -0.616 37.003 38.000 -0.635 0.000 1.071 136 I HN 0.268 nan 8.210 nan 0.000 0.419 137 E N 0.372 120.514 120.200 -0.097 0.000 2.086 137 E HA -0.293 4.057 4.350 0.000 0.000 0.200 137 E C 1.728 178.283 176.600 -0.076 0.000 1.012 137 E CA 1.713 58.058 56.400 -0.091 0.000 0.812 137 E CB -0.153 29.480 29.700 -0.112 0.000 0.743 137 E HN 0.587 nan 8.360 nan 0.000 0.453 138 N N -0.126 118.499 118.700 -0.126 0.000 2.409 138 N HA -0.120 4.620 4.740 0.000 0.000 0.179 138 N C 1.455 176.970 175.510 0.007 0.000 1.032 138 N CA 0.525 53.472 53.050 -0.171 0.000 0.898 138 N CB -0.257 37.915 38.487 -0.525 0.000 0.971 138 N HN 0.439 nan 8.380 nan 0.000 0.441 139 W N 2.850 124.126 121.300 -0.040 0.000 2.381 139 W HA -0.052 4.608 4.660 0.000 0.000 0.301 139 W C 1.436 177.952 176.519 -0.004 0.000 1.205 139 W CA 0.918 58.275 57.345 0.020 0.000 1.285 139 W CB -0.452 29.030 29.460 0.037 0.000 1.133 139 W HN 0.030 nan 8.180 nan 0.000 0.521 140 N N 1.076 119.932 118.700 0.260 0.000 2.028 140 N HA -0.194 4.546 4.740 0.000 0.000 0.194 140 N C 2.004 177.510 175.510 -0.008 0.000 1.050 140 N CA 2.237 55.381 53.050 0.156 0.000 0.848 140 N CB -1.137 37.423 38.487 0.122 0.000 1.038 140 N HN 0.211 nan 8.380 nan 0.000 0.423 141 L N 1.311 122.518 121.223 -0.028 0.000 2.283 141 L HA -0.215 4.125 4.340 0.000 0.000 0.217 141 L C 2.537 179.357 176.870 -0.084 0.000 1.104 141 L CA 1.167 55.973 54.840 -0.056 0.000 0.772 141 L CB -0.377 41.640 42.059 -0.071 0.000 0.899 141 L HN 0.344 nan 8.230 nan 0.000 0.439 142 Q N 0.478 120.198 119.800 -0.134 0.000 2.226 142 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 142 Q C 1.801 177.679 176.000 -0.203 0.000 0.945 142 Q CA 1.199 56.898 55.803 -0.174 0.000 0.861 142 Q CB -0.018 28.582 28.738 -0.230 0.000 0.953 142 Q HN 0.416 nan 8.270 nan 0.000 0.490 143 N N 0.638 119.181 118.700 -0.262 0.000 2.272 143 N HA -0.119 4.621 4.740 0.000 0.000 0.185 143 N C 1.269 176.727 175.510 -0.087 0.000 1.014 143 N CA 1.034 53.966 53.050 -0.197 0.000 0.870 143 N CB 0.074 38.486 38.487 -0.125 0.000 0.975 143 N HN 0.181 nan 8.380 nan 0.000 0.433 144 R N 0.031 120.491 120.500 -0.066 0.000 2.310 144 R HA 0.258 4.598 4.340 0.000 0.000 0.202 144 R C -0.335 175.938 176.300 -0.045 0.000 0.933 144 R CA -0.113 55.965 56.100 -0.037 0.000 1.054 144 R CB 0.173 30.460 30.300 -0.023 0.000 0.985 144 R HN 0.115 nan 8.270 nan 0.000 0.489 145 R N 1.353 121.813 120.500 -0.066 0.000 2.983 145 R HA -0.196 4.144 4.340 0.000 0.000 0.272 145 R C -0.667 175.603 176.300 -0.049 0.000 0.926 145 R CA 0.587 56.651 56.100 -0.061 0.000 0.667 145 R CB -1.316 28.955 30.300 -0.048 0.000 1.540 145 R HN 0.386 nan 8.270 nan 0.000 0.467 146 Q N -0.082 119.685 119.800 -0.054 0.000 2.831 146 Q HA 0.383 4.723 4.340 0.000 0.000 0.322 146 Q C -0.661 175.313 176.000 -0.044 0.000 0.923 146 Q CA -1.144 54.633 55.803 -0.044 0.000 0.767 146 Q CB 2.181 30.894 28.738 -0.041 0.000 1.469 146 Q HN 0.306 nan 8.270 nan 0.000 0.496 147 R N 1.599 122.076 120.500 -0.037 0.000 2.242 147 R HA 0.143 4.483 4.340 0.000 0.000 0.334 147 R C 0.375 176.650 176.300 -0.042 0.000 1.071 147 R CA 0.322 56.404 56.100 -0.031 0.000 0.922 147 R CB 0.282 30.567 30.300 -0.024 0.000 1.023 147 R HN 0.722 nan 8.270 nan 0.000 0.458 148 T N 1.203 115.739 114.554 -0.029 0.000 5.193 148 T HA 0.519 4.869 4.350 0.000 0.000 0.380 148 T C 0.734 175.393 174.700 -0.069 0.000 1.047 148 T CA 0.063 62.133 62.100 -0.050 0.000 0.901 148 T CB 0.137 69.041 68.868 0.059 0.000 1.613 148 T HN 0.677 nan 8.240 nan 0.000 0.435 149 G N -0.187 108.584 108.800 -0.048 0.000 2.801 149 G HA2 0.367 4.327 3.960 0.000 0.000 0.648 149 G HA3 0.367 4.327 3.960 0.000 0.000 0.648 149 G C -1.290 173.448 174.900 -0.269 0.000 1.415 149 G CA -1.059 44.047 45.100 0.009 0.000 0.887 149 G HN 0.602 nan 8.290 nan 0.000 0.627 150 F N -0.153 119.875 119.950 0.130 0.000 2.691 150 F HA 0.890 5.417 4.527 0.000 0.000 0.334 150 F C 0.595 176.493 175.800 0.164 0.000 1.107 150 F CA -1.028 57.030 58.000 0.095 0.000 0.991 150 F CB 2.000 41.072 39.000 0.119 0.000 1.400 150 F HN 0.442 nan 8.300 nan 0.000 0.503 151 T N 1.675 116.235 114.554 0.011 0.000 2.848 151 T HA 0.715 5.065 4.350 0.000 0.000 0.285 151 T C -1.702 172.830 174.700 -0.280 0.000 0.995 151 T CA -0.396 61.727 62.100 0.039 0.000 0.970 151 T CB 0.614 69.484 68.868 0.004 0.000 0.976 151 T HN 0.247 nan 8.240 nan 0.000 0.441 152 F N 1.737 121.762 119.950 0.126 0.000 2.574 152 F HA 0.374 4.901 4.527 0.000 0.000 0.313 152 F C -0.172 175.702 175.800 0.124 0.000 1.130 152 F CA -1.298 56.768 58.000 0.109 0.000 0.936 152 F CB 1.158 40.199 39.000 0.068 0.000 1.219 152 F HN 0.565 nan 8.300 nan 0.000 0.445 153 H N 3.543 122.722 119.070 0.182 0.000 2.594 153 H HA 0.416 4.972 4.556 0.000 0.000 0.304 153 H C -0.169 175.227 175.328 0.114 0.000 1.068 153 H CA -0.859 55.260 56.048 0.118 0.000 1.308 153 H CB 0.763 30.565 29.762 0.067 0.000 1.409 153 H HN 0.618 nan 8.280 nan 0.000 0.460 154 K N 4.181 124.462 120.400 -0.199 0.000 3.619 154 K HA -0.116 4.204 4.320 0.000 0.000 0.275 154 K C -2.509 174.038 176.600 -0.087 0.000 0.993 154 K CA 0.477 56.637 56.287 -0.212 0.000 0.787 154 K CB -0.843 31.397 32.500 -0.433 0.000 1.431 154 K HN 0.638 nan 8.250 nan 0.000 0.451 155 P HA -0.088 nan 4.420 nan 0.000 0.271 155 P C -0.503 176.742 177.300 -0.092 0.000 1.238 155 P CA 0.054 63.124 63.100 -0.049 0.000 0.794 155 P CB 0.529 32.140 31.700 -0.148 0.000 0.959 156 N N 1.084 119.725 118.700 -0.098 0.000 2.976 156 N HA 0.140 4.880 4.740 0.000 0.000 0.255 156 N C 0.296 175.906 175.510 0.166 0.000 1.312 156 N CA -0.321 52.732 53.050 0.005 0.000 0.897 156 N CB -0.545 37.843 38.487 -0.165 0.000 1.184 156 N HN 0.212 nan 8.380 nan 0.000 0.497 157 I N 1.043 121.542 120.570 -0.118 0.000 3.265 157 I HA 0.340 4.510 4.170 0.000 0.000 0.282 157 I C -0.328 175.693 176.117 -0.160 0.000 1.207 157 I CA 0.443 61.612 61.300 -0.218 0.000 1.449 157 I CB 0.137 37.851 38.000 -0.477 0.000 1.121 157 I HN 0.132 nan 8.210 nan 0.000 0.442 158 F N 4.210 124.263 119.950 0.171 0.000 2.391 158 F HA 0.409 4.936 4.527 0.000 0.000 0.359 158 F C -1.896 173.996 175.800 0.154 0.000 1.122 158 F CA -2.560 55.525 58.000 0.142 0.000 1.120 158 F CB 0.233 39.323 39.000 0.149 0.000 1.142 158 F HN -0.057 nan 8.300 nan 0.000 0.483 159 P HA -0.103 nan 4.420 nan 0.000 0.271 159 P C -0.730 176.736 177.300 0.275 0.000 1.218 159 P CA -0.107 63.109 63.100 0.193 0.000 0.780 159 P CB 0.536 32.286 31.700 0.085 0.000 0.901 160 Y N 2.021 122.428 120.300 0.179 0.000 2.717 160 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 160 Y C 0.356 176.366 175.900 0.184 0.000 1.217 160 Y CA 1.200 59.413 58.100 0.187 0.000 1.506 160 Y CB 0.292 38.843 38.460 0.151 0.000 1.268 160 Y HN 0.340 nan 8.280 nan 0.000 0.561 161 S N 5.105 120.573 115.700 -0.387 0.000 2.689 161 S HA 0.780 5.250 4.470 0.000 0.000 0.274 161 S C -1.586 172.836 174.600 -0.296 0.000 1.176 161 S CA -0.178 57.931 58.200 -0.152 0.000 1.014 161 S CB 0.257 63.568 63.200 0.184 0.000 1.071 161 S HN 1.104 nan 8.310 nan 0.000 0.478 162 A N 3.353 125.957 122.820 -0.361 0.000 2.410 162 A HA 0.871 5.191 4.320 0.000 0.000 0.289 162 A C -0.115 177.235 177.584 -0.390 0.000 1.200 162 A CA -0.434 51.395 52.037 -0.347 0.000 0.751 162 A CB 1.342 20.221 19.000 -0.201 0.000 1.161 162 A HN 0.960 nan 8.150 nan 0.000 0.459 163 S N 1.059 116.197 115.700 -0.938 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.541 172.261 174.600 -1.331 0.000 1.209 163 S CA -0.261 57.392 58.200 -0.910 0.000 0.884 163 S CB 0.926 63.756 63.200 -0.616 0.000 1.244 163 S HN 1.645 nan 8.310 nan 0.000 0.540 164 F N -0.622 118.786 119.950 -0.903 0.000 2.685 164 F HA 0.848 5.375 4.527 0.000 0.000 0.315 164 F C -0.996 174.775 175.800 -0.048 0.000 1.126 164 F CA -0.637 57.058 58.000 -0.509 0.000 0.950 164 F CB 1.588 40.521 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.863 117.653 114.554 0.394 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.018 173.828 174.700 0.244 0.000 0.985 165 T CA -0.461 61.801 62.100 0.271 0.000 1.008 165 T CB 1.194 70.232 68.868 0.283 0.000 1.005 165 T HN 0.644 nan 8.240 nan 0.000 0.444 166 L N 4.055 125.402 121.223 0.206 0.000 2.268 166 L HA 0.377 4.717 4.340 0.000 0.000 0.289 166 L C 1.187 178.038 176.870 -0.033 0.000 1.064 166 L CA -0.655 54.213 54.840 0.048 0.000 0.824 166 L CB 0.505 42.555 42.059 -0.014 0.000 1.202 166 L HN 0.629 nan 8.230 nan 0.000 0.433 167 N N 2.607 121.260 118.700 -0.078 0.000 2.416 167 N HA -0.013 4.727 4.740 0.000 0.000 0.177 167 N C 0.515 175.965 175.510 -0.099 0.000 1.036 167 N CA 0.658 53.659 53.050 -0.083 0.000 0.901 167 N CB 0.486 38.916 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.039 121.465 120.500 -0.124 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.397 174.791 176.300 -0.187 0.000 1.046 168 R CA -0.178 55.845 56.100 -0.130 0.000 0.914 168 R CB 1.270 31.505 30.300 -0.109 0.000 1.191 168 R HN 0.073 nan 8.270 nan 0.000 0.435 169 S N 3.084 118.661 115.700 -0.204 0.000 2.625 169 S HA 0.562 5.032 4.470 0.000 0.000 0.271 169 S C -1.538 172.886 174.600 -0.292 0.000 1.161 169 S CA -0.889 57.119 58.200 -0.320 0.000 0.820 169 S CB 2.403 65.376 63.200 -0.379 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.955 118.603 119.800 -0.404 0.000 2.482 170 Q HA 0.511 4.851 4.340 0.000 0.000 0.286 170 Q C -3.038 172.728 176.000 -0.389 0.000 1.007 170 Q CA -1.751 53.882 55.803 -0.283 0.000 0.801 170 Q CB 0.210 28.852 28.738 -0.160 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.226 nan 4.420 nan 0.000 0.217 171 P C 1.130 178.474 177.300 0.075 0.000 1.158 171 P CA 3.339 66.404 63.100 -0.058 0.000 0.887 171 P CB -0.049 31.650 31.700 -0.002 0.000 0.792 172 A N -1.769 121.074 122.820 0.039 0.000 2.121 172 A HA -0.136 4.184 4.320 0.000 0.000 0.218 172 A C 0.347 178.069 177.584 0.229 0.000 1.154 172 A CA 0.964 53.079 52.037 0.130 0.000 0.679 172 A CB -1.500 17.548 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.530 118.535 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.173 175.529 175.328 0.046 0.000 1.176 173 H CA 0.943 56.949 56.048 -0.071 0.000 1.142 173 H CB -1.187 28.558 29.762 -0.028 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.177 119.301 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.332 176.828 176.300 0.326 0.000 1.114 174 D CA 0.067 54.224 54.000 0.263 0.000 0.837 174 D CB 0.462 41.380 40.800 0.198 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.510 119.260 118.700 0.084 0.000 2.732 175 N HA 0.194 4.934 4.740 0.000 0.000 0.235 175 N C -1.479 173.907 175.510 -0.207 0.000 1.466 175 N CA -0.300 52.840 53.050 0.150 0.000 0.751 175 N CB 0.175 38.841 38.487 0.298 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.426 121.186 121.223 -0.773 0.000 2.387 176 L HA 0.674 5.014 4.340 0.000 0.000 0.266 176 L C 0.130 176.840 176.870 -0.268 0.000 1.059 176 L CA -0.668 53.791 54.840 -0.635 0.000 0.801 176 L CB 1.413 42.925 42.059 -0.912 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.043 120.552 119.600 -0.151 0.000 2.322 177 M HA 0.637 5.117 4.480 0.000 0.000 0.285 177 M C -0.892 175.209 176.300 -0.331 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.767 34.323 32.600 -0.073 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.263 110.603 108.800 -0.766 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 -1.446 172.854 174.900 -1.000 0.000 1.256 178 G CA 0.125 44.835 45.100 -0.650 0.000 0.890 178 G HN 0.919 nan 8.290 nan 0.000 0.486 179 T N -1.997 112.319 114.554 -0.396 0.000 2.896 179 T HA 0.753 5.103 4.350 0.000 0.000 0.297 179 T C -0.243 174.582 174.700 0.207 0.000 1.108 179 T CA -0.369 61.652 62.100 -0.132 0.000 1.004 179 T CB 1.858 70.784 68.868 0.097 0.000 1.159 179 T HN 1.524 nan 8.240 nan 0.000 0.499 180 M N 0.620 120.251 119.600 0.051 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.951 174.014 176.300 -0.558 0.000 1.192 180 M CA -0.860 54.228 55.300 -0.354 0.000 0.886 180 M CB 2.244 34.482 32.600 -0.604 0.000 1.710 180 M HN 0.999 nan 8.290 nan 0.000 0.457 181 W N 1.948 122.939 121.300 -0.515 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.825 173.769 176.519 0.125 0.000 1.233 181 W CA -1.139 56.058 57.345 -0.246 0.000 1.176 181 W CB 1.000 30.239 29.460 -0.368 0.000 1.477 181 W HN 0.846 nan 8.180 nan 0.000 0.582 182 L N 3.376 124.882 121.223 0.473 0.000 2.491 182 L HA 0.552 4.892 4.340 0.000 0.000 0.267 182 L C -1.889 175.127 176.870 0.243 0.000 0.971 182 L CA -0.642 54.359 54.840 0.268 0.000 0.857 182 L CB 1.312 43.494 42.059 0.205 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.876 123.698 118.700 0.204 0.000 2.424 183 N HA 0.863 5.603 4.740 0.000 0.000 0.271 183 N C -1.024 174.588 175.510 0.170 0.000 0.985 183 N CA -0.259 52.854 53.050 0.105 0.000 0.921 183 N CB 2.106 40.594 38.487 0.002 0.000 1.149 183 N HN 0.769 nan 8.380 nan 0.000 0.492 184 A N 0.610 123.614 122.820 0.307 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.686 178.508 177.584 0.397 0.000 1.054 184 A CA -0.028 52.230 52.037 0.370 0.000 0.756 184 A CB 0.622 19.836 19.000 0.357 0.000 1.293 184 A HN 0.826 nan 8.150 nan 0.000 0.395 185 G N 1.877 110.898 108.800 0.369 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 1.268 176.258 174.900 0.150 0.000 1.172 185 G CA 1.319 46.559 45.100 0.233 0.000 0.966 185 G HN 2.340 nan 8.290 nan 0.000 0.542 186 S N 0.358 116.149 115.700 0.153 0.000 2.578 186 S HA 0.536 5.006 4.470 0.000 0.000 0.231 186 S C 0.301 175.121 174.600 0.367 0.000 0.994 186 S CA 1.031 59.299 58.200 0.114 0.000 0.956 186 S CB 0.880 64.106 63.200 0.044 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.652 121.122 120.200 0.449 0.000 2.256 187 E HA 0.684 5.034 4.350 0.000 0.000 0.267 187 E C -1.535 175.240 176.600 0.290 0.000 0.892 187 E CA -0.927 55.685 56.400 0.354 0.000 0.775 187 E CB 1.504 31.333 29.700 0.215 0.000 1.207 187 E HN 0.364 nan 8.360 nan 0.000 0.420 188 I N 2.755 123.428 120.570 0.171 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.742 175.433 176.117 0.096 0.000 1.056 188 I CA -0.595 60.746 61.300 0.068 0.000 1.057 188 I CB 2.104 40.088 38.000 -0.026 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.703 124.581 119.800 0.129 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.593 174.543 176.000 0.226 0.000 1.048 189 Q CA -0.643 55.244 55.803 0.139 0.000 0.792 189 Q CB 3.714 32.512 28.738 0.100 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.116 121.083 119.914 0.088 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.788 174.292 176.094 -0.022 0.000 1.099 190 V CA -0.343 61.946 62.300 -0.018 0.000 0.920 190 V CB 1.912 33.550 31.823 -0.309 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.137 126.966 122.820 0.014 0.000 2.386 191 A HA 0.962 5.282 4.320 0.000 0.000 0.311 191 A C -0.073 177.502 177.584 -0.015 0.000 1.068 191 A CA -0.144 51.924 52.037 0.052 0.000 0.743 191 A CB 1.876 20.991 19.000 0.192 0.000 1.258 191 A HN 1.656 nan 8.150 nan 0.000 0.429 192 G N 0.713 109.405 108.800 -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 -0.729 173.708 174.900 -0.773 0.000 1.194 192 G CA -0.480 43.838 45.100 -1.303 0.000 0.922 192 G HN 1.003 nan 8.290 nan 0.000 0.467 193 F N 0.538 120.268 119.950 -0.367 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.042 174.966 175.800 0.346 0.000 1.076 193 F CA -1.817 56.269 58.000 0.143 0.000 0.921 193 F CB 2.779 41.964 39.000 0.309 0.000 1.209 193 F HN 0.315 nan 8.300 nan 0.000 0.462 194 D N 1.948 122.679 120.400 0.552 0.000 2.386 194 D HA 0.202 4.842 4.640 0.000 0.000 0.247 194 D C -0.131 176.415 176.300 0.411 0.000 1.336 194 D CA -0.506 53.724 54.000 0.384 0.000 0.976 194 D CB 0.441 41.380 40.800 0.230 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.508 121.907 120.300 0.165 0.000 2.256 195 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 195 Y C 2.455 178.219 175.900 -0.228 0.000 1.155 195 Y CA 1.076 59.252 58.100 0.127 0.000 1.203 195 Y CB 0.255 38.790 38.460 0.126 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.155 114.392 115.700 -0.257 0.000 2.603 196 S HA -0.095 4.375 4.470 0.000 0.000 0.220 196 S C 1.095 175.425 174.600 -0.450 0.000 0.967 196 S CA 0.191 57.897 58.200 -0.824 0.000 0.920 196 S CB -0.619 62.372 63.200 -0.349 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 0.997 120.156 119.300 -0.235 0.000 4.235 197 C HA -0.134 4.326 4.460 0.000 0.000 0.301 197 C C 1.398 176.260 174.990 -0.213 0.000 1.409 197 C CA 0.157 59.008 59.018 -0.279 0.000 2.024 197 C CB -3.002 24.381 27.740 -0.595 0.000 1.286 197 C HN 2.154 nan 8.230 nan 0.000 0.746 198 A N -0.851 121.887 122.820 -0.137 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.205 178.738 177.584 -0.086 0.000 1.484 198 A CA 1.435 53.408 52.037 -0.106 0.000 0.813 198 A CB -1.797 17.142 19.000 -0.103 0.000 1.009 198 A HN 1.997 nan 8.150 nan 0.000 0.545 199 I N 0.141 120.662 120.570 -0.082 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.391 177.511 176.117 0.004 0.000 1.111 199 I CA 2.505 63.792 61.300 -0.023 0.000 1.382 199 I CB -0.220 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 0.526 119.227 118.700 0.002 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.033 175.531 175.510 -0.021 0.000 1.151 200 N CA 0.395 53.449 53.050 0.006 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 2.080 124.875 122.820 -0.042 0.000 2.316 201 A HA 0.457 4.777 4.320 0.000 0.000 0.284 201 A C -2.165 175.385 177.584 -0.057 0.000 1.115 201 A CA -1.263 50.736 52.037 -0.063 0.000 0.812 201 A CB 0.175 19.119 19.000 -0.094 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.181 nan 4.420 nan 0.000 0.263 202 P C 0.451 177.719 177.300 -0.053 0.000 1.195 202 P CA 1.456 64.525 63.100 -0.052 0.000 0.762 202 P CB 0.921 32.586 31.700 -0.058 0.000 0.799 203 A N 3.929 126.725 122.820 -0.040 0.000 2.899 203 A HA -0.301 4.019 4.320 0.000 0.000 0.257 203 A C 0.816 178.376 177.584 -0.040 0.000 1.335 203 A CA 1.210 53.226 52.037 -0.036 0.000 0.924 203 A CB -2.969 16.009 19.000 -0.037 0.000 1.105 203 A HN 0.710 nan 8.150 nan 0.000 0.765 204 N N -1.796 116.876 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.158 175.312 175.510 -0.066 0.000 1.072 204 N CA 1.348 54.365 53.050 -0.054 0.000 0.710 204 N CB -1.108 37.353 38.487 -0.043 0.000 0.993 204 N HN 0.797 nan 8.380 nan 0.000 0.547 205 T N 0.068 114.575 114.554 -0.079 0.000 2.881 205 T HA 0.407 4.757 4.350 0.000 0.000 0.290 205 T C -0.571 174.036 174.700 -0.155 0.000 1.000 205 T CA -0.556 61.489 62.100 -0.092 0.000 0.978 205 T CB 2.102 70.927 68.868 -0.073 0.000 0.997 205 T HN 0.076 nan 8.240 nan 0.000 0.443 206 Q N 2.589 122.262 119.800 -0.212 0.000 2.322 206 Q HA 0.513 4.853 4.340 0.000 0.000 0.265 206 Q C -0.678 174.950 176.000 -0.620 0.000 0.985 206 Q CA -0.676 54.881 55.803 -0.411 0.000 0.849 206 Q CB 1.489 29.961 28.738 -0.444 0.000 1.274 206 Q HN 0.556 nan 8.270 nan 0.000 0.449 207 Q N 3.080 122.510 119.800 -0.616 0.000 2.259 207 Q HA 0.565 4.905 4.340 0.000 0.000 0.249 207 Q C -1.577 173.877 176.000 -0.910 0.000 0.914 207 Q CA 0.153 55.612 55.803 -0.574 0.000 0.904 207 Q CB 0.605 29.141 28.738 -0.337 0.000 1.213 207 Q HN 0.633 nan 8.270 nan 0.000 0.428 208 F N 0.869 120.524 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.225 175.180 175.800 -0.658 0.000 1.069 208 F CA -0.863 56.720 58.000 -0.695 0.000 0.953 208 F CB 2.308 40.578 39.000 -1.218 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.516 120.594 120.200 -0.203 0.000 2.363 209 E HA 0.309 4.659 4.350 0.000 0.000 0.281 209 E C -2.223 174.432 176.600 0.092 0.000 0.953 209 E CA -0.754 55.608 56.400 -0.064 0.000 0.778 209 E CB 1.968 31.619 29.700 -0.082 0.000 1.220 209 E HN 0.725 nan 8.360 nan 0.000 0.431 210 H N 3.597 122.682 119.070 0.025 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.531 173.723 175.328 -0.124 0.000 1.004 210 H CA -0.324 55.683 56.048 -0.068 0.000 1.288 210 H CB 0.826 30.601 29.762 0.022 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.489 125.729 120.570 -0.551 0.000 2.433 211 I HA 0.415 4.585 4.170 0.000 0.000 0.292 211 I C -0.735 175.036 176.117 -0.576 0.000 1.001 211 I CA -0.986 60.056 61.300 -0.431 0.000 1.119 211 I CB 1.962 39.806 38.000 -0.260 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.766 125.448 119.914 -0.386 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.499 175.554 176.094 -0.068 0.000 1.027 212 V CA -0.698 61.418 62.300 -0.306 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 4.745 124.527 119.800 -0.031 0.000 2.340 213 Q HA 0.564 4.904 4.340 0.000 0.000 0.259 213 Q C -0.812 175.262 176.000 0.123 0.000 0.964 213 Q CA -0.448 55.383 55.803 0.047 0.000 0.900 213 Q CB 1.917 30.656 28.738 0.001 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.293 123.619 121.223 0.171 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.378 178.292 176.870 0.072 0.000 1.158 214 L CA -0.447 54.486 54.840 0.155 0.000 0.819 214 L CB 0.372 42.488 42.059 0.094 0.000 1.112 214 L HN 0.570 nan 8.230 nan 0.000 0.458 215 R N 1.133 121.671 120.500 0.063 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.159 176.483 176.300 0.040 0.000 1.011 215 R CA 0.386 56.521 56.100 0.057 0.000 1.007 215 R CB -0.106 30.247 30.300 0.088 0.000 0.911 215 R HN 0.528 nan 8.270 nan 0.000 0.468 216 R N -0.165 120.341 120.500 0.009 0.000 2.740 216 R HA 0.346 4.686 4.340 0.000 0.000 0.273 216 R C -0.840 175.396 176.300 -0.107 0.000 0.998 216 R CA -1.014 55.065 56.100 -0.034 0.000 0.900 216 R CB 1.939 32.238 30.300 -0.003 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.448 123.286 119.914 -0.126 0.000 2.715 217 V HA 0.245 4.365 4.120 0.000 0.000 0.299 217 V C 0.497 176.423 176.094 -0.279 0.000 1.054 217 V CA -0.049 62.126 62.300 -0.207 0.000 1.077 217 V CB 0.811 32.557 31.823 -0.129 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.855 125.766 121.223 -0.520 0.000 2.329 218 L HA 0.653 4.993 4.340 0.000 0.000 0.279 218 L C 0.222 176.891 176.870 -0.335 0.000 1.014 218 L CA -0.352 54.222 54.840 -0.443 0.000 0.814 218 L CB 2.246 43.980 42.059 -0.543 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.031 111.462 114.554 -0.102 0.000 2.930 219 T HA 0.408 4.758 4.350 0.000 0.000 0.290 219 T C 0.366 175.106 174.700 0.066 0.000 1.052 219 T CA 0.025 62.130 62.100 0.008 0.000 1.017 219 T CB 1.658 70.536 68.868 0.017 0.000 1.137 219 T HN 0.776 nan 8.240 nan 0.000 0.511 220 T N -1.732 112.873 114.554 0.084 0.000 3.852 220 T HA -0.160 4.190 4.350 0.000 0.000 0.361 220 T C 0.347 175.102 174.700 0.092 0.000 0.759 220 T CA 0.315 62.462 62.100 0.078 0.000 1.899 220 T CB -2.738 66.169 68.868 0.064 0.000 1.822 220 T HN 1.777 nan 8.240 nan 0.000 0.778 221 A N 0.823 123.717 122.820 0.123 0.000 2.362 221 A HA 0.587 4.907 4.320 0.000 0.000 0.276 221 A C 0.685 178.295 177.584 0.043 0.000 1.153 221 A CA -0.256 51.858 52.037 0.128 0.000 0.813 221 A CB 0.581 19.745 19.000 0.273 0.000 1.081 221 A HN 0.622 nan 8.150 nan 0.000 0.507 222 T N 3.698 118.286 114.554 0.056 0.000 2.744 222 T HA 0.544 4.894 4.350 0.000 0.000 0.291 222 T C -0.211 174.511 174.700 0.036 0.000 0.957 222 T CA 0.283 62.399 62.100 0.026 0.000 1.002 222 T CB -0.035 68.861 68.868 0.047 0.000 0.919 222 T HN 0.451 nan 8.240 nan 0.000 0.468 223 I N 2.287 122.851 120.570 -0.010 0.000 2.608 223 I HA 0.349 4.519 4.170 0.000 0.000 0.295 223 I C 0.129 176.261 176.117 0.025 0.000 1.049 223 I CA -0.806 60.510 61.300 0.027 0.000 1.063 223 I CB 2.428 40.434 38.000 0.010 0.000 1.248 223 I HN 0.439 nan 8.210 nan 0.000 0.424 224 T N 6.496 121.092 114.554 0.069 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.637 174.121 174.700 0.096 0.000 0.973 224 T CA -0.359 61.782 62.100 0.068 0.000 0.996 224 T CB 0.953 69.867 68.868 0.075 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.539 126.827 121.223 0.108 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.536 175.478 176.870 0.240 0.000 0.996 225 L CA -0.743 54.198 54.840 0.169 0.000 0.822 225 L CB 1.232 43.390 42.059 0.164 0.000 1.256 225 L HN 0.629 nan 8.230 nan 0.000 0.413 226 L N 6.242 127.559 121.223 0.156 0.000 2.388 226 L HA 0.639 4.979 4.340 0.000 0.000 0.264 226 L C -2.372 174.363 176.870 -0.225 0.000 0.998 226 L CA -1.719 53.117 54.840 -0.007 0.000 0.817 226 L CB 2.849 44.887 42.059 -0.035 0.000 1.338 226 L HN 0.454 nan 8.230 nan 0.000 0.414 227 P HA 0.246 nan 4.420 nan 0.000 0.276 227 P C -1.391 175.724 177.300 -0.308 0.000 1.244 227 P CA 0.021 62.730 63.100 -0.652 0.000 0.801 227 P CB 0.843 31.932 31.700 -1.019 0.000 1.006 228 D N -1.694 118.578 120.400 -0.213 0.000 10.699 228 D HA -0.059 4.581 4.640 0.000 0.000 0.332 228 D C -0.852 175.397 176.300 -0.086 0.000 3.140 228 D CA 0.641 54.568 54.000 -0.121 0.000 2.729 228 D CB -1.171 39.570 40.800 -0.098 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.066 124.865 122.820 -0.035 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.138 178.696 177.584 -0.044 0.000 1.321 229 A CA -0.475 51.558 52.037 -0.007 0.000 0.804 229 A CB 0.424 19.509 19.000 0.141 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.102 121.266 120.200 -0.060 0.000 2.118 230 E HA -0.248 4.102 4.350 0.000 0.000 0.195 230 E C 1.908 178.462 176.600 -0.076 0.000 0.992 230 E CA 1.432 57.814 56.400 -0.031 0.000 0.804 230 E CB 0.002 29.702 29.700 0.000 0.000 0.741 230 E HN 0.769 nan 8.360 nan 0.000 0.458 231 R N 0.291 120.633 120.500 -0.264 0.000 2.159 231 R HA -0.118 4.222 4.340 0.000 0.000 0.237 231 R C 0.598 176.291 176.300 -1.012 0.000 1.131 231 R CA 1.092 56.876 56.100 -0.527 0.000 0.982 231 R CB 0.018 29.813 30.300 -0.841 0.000 0.868 231 R HN 0.138 nan 8.270 nan 0.000 0.453 232 F N -0.867 118.928 119.950 -0.259 0.000 2.855 232 F HA 0.296 4.823 4.527 0.000 0.000 0.317 232 F C 0.667 176.330 175.800 -0.229 0.000 1.169 232 F CA -0.575 57.258 58.000 -0.278 0.000 1.299 232 F CB 1.373 40.353 39.000 -0.035 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.063 115.607 115.700 -0.261 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.134 174.404 174.600 -0.103 0.000 0.994 233 S CA -0.245 57.886 58.200 -0.115 0.000 0.956 233 S CB -0.143 63.054 63.200 -0.003 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.148 120.055 119.950 -0.071 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.341 172.368 175.800 -0.150 0.000 1.057 234 F CA -3.687 54.250 58.000 -0.105 0.000 0.957 234 F CB -0.483 38.482 39.000 -0.060 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.277 nan 4.420 nan 0.000 0.264 235 P C -1.079 176.322 177.300 0.167 0.000 1.193 235 P CA 0.007 63.117 63.100 0.017 0.000 0.763 235 P CB 0.511 32.283 31.700 0.121 0.000 0.810 236 R N 1.464 122.019 120.500 0.091 0.000 2.740 236 R HA 0.638 4.978 4.340 0.000 0.000 0.273 236 R C -1.450 174.889 176.300 0.065 0.000 0.998 236 R CA -1.109 55.049 56.100 0.096 0.000 0.900 236 R CB 2.085 32.395 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.076 123.985 119.914 -0.008 0.000 2.378 237 V HA 0.479 4.599 4.120 0.000 0.000 0.288 237 V C -0.316 175.611 176.094 -0.278 0.000 1.016 237 V CA -0.450 61.798 62.300 -0.088 0.000 0.840 237 V CB 1.360 33.175 31.823 -0.012 0.000 0.994 237 V HN 0.533 nan 8.190 nan 0.000 0.431 238 I N 2.993 123.193 120.570 -0.617 0.000 2.693 238 I HA 0.455 4.625 4.170 0.000 0.000 0.303 238 I C 0.475 176.279 176.117 -0.520 0.000 1.025 238 I CA -0.518 60.334 61.300 -0.747 0.000 1.086 238 I CB 2.427 39.531 38.000 -1.493 0.000 1.268 238 I HN 0.412 nan 8.210 nan 0.000 0.440 239 T N 2.853 117.319 114.554 -0.148 0.000 2.913 239 T HA 0.186 4.536 4.350 0.000 0.000 0.297 239 T C 0.340 175.246 174.700 0.344 0.000 1.029 239 T CA -0.596 61.547 62.100 0.072 0.000 1.104 239 T CB 0.706 69.642 68.868 0.113 0.000 0.964 239 T HN 0.752 nan 8.240 nan 0.000 0.532 240 S N 1.748 117.652 115.700 0.340 0.000 2.589 240 S HA 0.380 4.850 4.470 0.000 0.000 0.265 240 S C 1.811 176.673 174.600 0.436 0.000 1.342 240 S CA -0.457 57.990 58.200 0.412 0.000 1.005 240 S CB 0.515 63.816 63.200 0.168 0.000 0.909 240 S HN 0.799 nan 8.310 nan 0.000 0.555 241 A N 1.339 124.421 122.820 0.436 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.721 179.371 177.584 0.110 0.000 1.177 241 A CA 1.886 54.040 52.037 0.195 0.000 0.636 241 A CB -1.114 17.953 19.000 0.113 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.252 118.223 120.400 0.125 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 0.085 0.000 0.866 242 D CB -0.727 40.120 40.800 0.078 0.000 0.913 242 D HN 0.829 nan 8.370 nan 0.000 0.523 243 G N 0.113 108.978 108.800 0.108 0.000 2.189 243 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 243 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 243 G C 1.202 176.149 174.900 0.078 0.000 0.975 243 G CA 0.649 45.804 45.100 0.092 0.000 0.644 243 G HN 0.794 nan 8.290 nan 0.000 0.537 244 A N -1.561 121.309 122.820 0.082 0.000 2.067 244 A HA 0.547 4.867 4.320 0.000 0.000 0.217 244 A C 1.365 178.989 177.584 0.067 0.000 1.156 244 A CA 2.537 54.616 52.037 0.069 0.000 0.683 244 A CB 0.104 19.146 19.000 0.071 0.000 0.808 244 A HN 1.450 nan 8.150 nan 0.000 0.455 245 T N -2.375 112.223 114.554 0.073 0.000 2.648 245 T HA 0.522 4.872 4.350 0.000 0.000 0.304 245 T C -1.268 173.461 174.700 0.048 0.000 1.312 245 T CA 0.275 62.408 62.100 0.056 0.000 1.023 245 T CB 1.215 70.120 68.868 0.062 0.000 1.612 245 T HN 0.469 nan 8.240 nan 0.000 0.487 246 T N 0.594 115.165 114.554 0.029 0.000 2.893 246 T HA 0.753 5.103 4.350 0.000 0.000 0.293 246 T C -0.886 173.843 174.700 0.048 0.000 1.027 246 T CA -0.897 61.207 62.100 0.005 0.000 0.988 246 T CB 1.197 70.046 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.794 122.990 121.300 -0.173 0.000 2.655 247 W HA 0.695 5.355 4.660 0.000 0.000 0.358 247 W C -1.729 174.853 176.519 0.105 0.000 1.100 247 W CA -1.802 55.488 57.345 -0.091 0.000 1.195 247 W CB 0.546 29.863 29.460 -0.238 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.556 123.031 120.300 0.292 0.000 2.341 248 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 248 Y C -1.765 174.390 175.900 0.425 0.000 1.014 248 Y CA -2.671 55.556 58.100 0.211 0.000 1.111 248 Y CB 0.978 39.556 38.460 0.197 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.084 126.828 119.950 -0.343 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.057 174.365 175.800 -0.631 0.000 1.125 249 F CA -1.294 56.512 58.000 -0.323 0.000 0.989 249 F CB 0.931 39.723 39.000 -0.346 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.719 125.941 118.700 -0.797 0.000 2.844 250 N HA 0.418 5.158 4.740 0.000 0.000 0.268 250 N C -3.082 171.930 175.510 -0.830 0.000 1.574 250 N CA -2.252 50.233 53.050 -0.942 0.000 0.838 250 N CB 0.937 38.789 38.487 -1.058 0.000 1.177 250 N HN 0.123 nan 8.380 nan 0.000 0.495 251 P HA 0.083 nan 4.420 nan 0.000 0.272 251 P C -0.857 176.284 177.300 -0.264 0.000 1.223 251 P CA -0.290 62.428 63.100 -0.636 0.000 0.784 251 P CB 1.436 32.710 31.700 -0.711 0.000 0.923 252 V N 4.233 124.097 119.914 -0.084 0.000 2.577 252 V HA 0.397 4.517 4.120 0.000 0.000 0.303 252 V C -0.937 175.204 176.094 0.078 0.000 1.042 252 V CA -0.949 61.365 62.300 0.024 0.000 0.872 252 V CB 1.336 33.215 31.823 0.093 0.000 0.998 252 V HN 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.264 127.867 120.570 0.055 0.000 2.385 253 I HA 0.504 4.674 4.170 0.000 0.000 0.294 253 I C -0.234 175.927 176.117 0.073 0.000 0.988 253 I CA -0.322 61.016 61.300 0.063 0.000 1.265 253 I CB 1.341 39.359 38.000 0.031 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.453 126.723 121.223 0.079 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.190 177.095 176.870 0.059 0.000 1.012 254 L CA -0.784 54.098 54.840 0.070 0.000 0.820 254 L CB 1.288 43.389 42.059 0.069 0.000 1.334 254 L HN 0.550 nan 8.230 nan 0.000 0.427 255 R N 1.062 121.593 120.500 0.051 0.000 2.491 255 R HA 0.369 4.709 4.340 0.000 0.000 0.283 255 R C -2.442 173.914 176.300 0.094 0.000 1.072 255 R CA -1.257 54.869 56.100 0.044 0.000 1.048 255 R CB -0.477 29.849 30.300 0.044 0.000 0.983 255 R HN 0.299 nan 8.270 nan 0.000 0.450 256 P HA -0.003 nan 4.420 nan 0.000 0.271 256 P C -1.172 176.265 177.300 0.228 0.000 1.220 256 P CA -0.196 63.027 63.100 0.206 0.000 0.768 256 P CB 0.814 32.616 31.700 0.169 0.000 0.848 257 N N 3.390 122.226 118.700 0.226 0.000 2.473 257 N HA 0.123 4.863 4.740 0.000 0.000 0.291 257 N C 0.025 175.639 175.510 0.172 0.000 1.083 257 N CA -0.262 52.891 53.050 0.171 0.000 0.951 257 N CB 0.042 38.600 38.487 0.119 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.981 119.760 118.700 0.132 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.134 174.455 175.510 0.132 0.000 1.031 258 N CA 0.409 53.520 53.050 0.101 0.000 0.720 258 N CB -1.256 37.269 38.487 0.063 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.592 120.606 119.914 0.166 0.000 2.585 259 V HA 0.034 4.154 4.120 0.000 0.000 0.296 259 V C 0.855 177.005 176.094 0.093 0.000 1.035 259 V CA 0.551 62.965 62.300 0.189 0.000 1.084 259 V CB 0.916 32.878 31.823 0.232 0.000 0.953 259 V HN 0.162 nan 8.190 nan 0.000 0.483 260 E N 5.031 125.295 120.200 0.106 0.000 2.274 260 E HA 0.446 4.796 4.350 0.000 0.000 0.269 260 E C -1.417 175.207 176.600 0.041 0.000 0.891 260 E CA -0.700 55.732 56.400 0.053 0.000 0.784 260 E CB 2.115 31.833 29.700 0.030 0.000 1.225 260 E HN 0.397 nan 8.360 nan 0.000 0.412 261 I N 2.326 122.913 120.570 0.027 0.000 2.354 261 I HA 0.334 4.504 4.170 0.000 0.000 0.292 261 I C 0.024 176.054 176.117 -0.145 0.000 0.989 261 I CA -0.539 60.716 61.300 -0.075 0.000 1.188 261 I CB 1.234 39.211 38.000 -0.038 0.000 1.342 261 I HN 0.506 nan 8.210 nan 0.000 0.457 262 E N 5.457 125.482 120.200 -0.291 0.000 2.210 262 E HA 0.504 4.854 4.350 0.000 0.000 0.266 262 E C -1.529 174.803 176.600 -0.447 0.000 0.883 262 E CA -0.498 55.762 56.400 -0.234 0.000 0.761 262 E CB 2.244 31.874 29.700 -0.116 0.000 1.156 262 E HN 0.275 nan 8.360 nan 0.000 0.412 263 F N 3.030 122.948 119.950 -0.052 0.000 2.361 263 F HA 0.330 4.857 4.527 0.000 0.000 0.364 263 F C -0.468 175.365 175.800 0.055 0.000 1.117 263 F CA -0.731 57.219 58.000 -0.084 0.000 1.071 263 F CB 0.534 39.369 39.000 -0.274 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.097 125.450 121.223 0.217 0.000 2.334 264 L HA 0.659 4.999 4.340 0.000 0.000 0.270 264 L C -0.969 176.030 176.870 0.215 0.000 1.018 264 L CA -0.889 54.053 54.840 0.169 0.000 0.811 264 L CB 1.640 43.747 42.059 0.080 0.000 1.271 264 L HN 0.429 nan 8.230 nan 0.000 0.443 265 L N 2.799 124.108 121.223 0.144 0.000 2.404 265 L HA 0.535 4.875 4.340 0.000 0.000 0.272 265 L C -0.439 176.470 176.870 0.064 0.000 0.980 265 L CA -0.032 54.877 54.840 0.113 0.000 0.836 265 L CB 0.974 43.098 42.059 0.108 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.247 122.975 118.700 0.047 0.000 2.727 266 N HA -0.222 4.518 4.740 0.000 0.000 0.249 266 N C 0.990 176.512 175.510 0.021 0.000 1.048 266 N CA 1.340 54.405 53.050 0.025 0.000 0.714 266 N CB -1.248 37.249 38.487 0.017 0.000 0.959 266 N HN 1.297 nan 8.380 nan 0.000 0.544 267 G N -1.700 107.115 108.800 0.025 0.000 2.225 267 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 267 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 267 G C -0.142 174.768 174.900 0.016 0.000 0.988 267 G CA 0.495 45.603 45.100 0.013 0.000 0.625 267 G HN 0.439 nan 8.290 nan 0.000 0.527 268 Q N 0.188 120.005 119.800 0.027 0.000 2.241 268 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 268 Q C 0.632 176.656 176.000 0.041 0.000 0.917 268 Q CA -0.619 55.199 55.803 0.026 0.000 0.919 268 Q CB 1.550 30.304 28.738 0.027 0.000 1.237 268 Q HN 0.496 nan 8.270 nan 0.000 0.434 269 I N 3.534 124.119 120.570 0.026 0.000 2.517 269 I HA -0.074 4.096 4.170 0.000 0.000 0.285 269 I C 1.045 177.187 176.117 0.043 0.000 1.106 269 I CA -0.026 61.292 61.300 0.030 0.000 1.402 269 I CB 0.446 38.446 38.000 -0.001 0.000 1.399 269 I HN 0.509 nan 8.210 nan 0.000 0.535 270 I N 4.952 125.573 120.570 0.085 0.000 2.810 270 I HA 0.110 4.280 4.170 0.000 0.000 0.262 270 I C 0.431 176.580 176.117 0.054 0.000 1.131 270 I CA 0.668 62.018 61.300 0.084 0.000 1.453 270 I CB -0.611 37.474 38.000 0.141 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.437 118.317 118.700 0.090 0.000 2.235 271 N HA 0.435 5.175 4.740 0.000 0.000 0.293 271 N C -0.717 174.773 175.510 -0.035 0.000 1.083 271 N CA -0.199 52.845 53.050 -0.009 0.000 0.801 271 N CB 2.649 41.184 38.487 0.078 0.000 1.559 271 N HN -0.123 nan 8.380 nan 0.000 0.472 272 T N 1.008 115.366 114.554 -0.326 0.000 2.952 272 T HA 0.553 4.903 4.350 0.000 0.000 0.305 272 T C -1.998 172.378 174.700 -0.540 0.000 1.064 272 T CA -0.375 61.570 62.100 -0.258 0.000 1.008 272 T CB 0.372 69.159 68.868 -0.135 0.000 1.078 272 T HN 0.364 nan 8.240 nan 0.000 0.459 273 Y N 2.469 122.792 120.300 0.038 0.000 2.373 273 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 273 Y C -0.058 175.815 175.900 -0.046 0.000 0.979 273 Y CA -1.020 57.081 58.100 0.001 0.000 1.080 273 Y CB 2.287 40.763 38.460 0.026 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.309 122.148 119.800 0.064 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.125 176.081 176.000 -0.074 0.000 0.993 274 Q CA 0.112 55.913 55.803 -0.002 0.000 0.854 274 Q CB 1.528 30.263 28.738 -0.006 0.000 1.231 274 Q HN 0.822 nan 8.270 nan 0.000 0.462 275 A N 3.150 125.870 122.820 -0.168 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.116 177.300 177.584 -0.667 0.000 1.495 275 A CA 1.324 53.114 52.037 -0.411 0.000 0.787 275 A CB -1.366 17.547 19.000 -0.144 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 -0.558 0.000 2.215 276 R HA 0.620 4.960 4.340 0.000 0.000 0.337 276 R C -0.678 175.317 176.300 -0.508 0.000 1.010 276 R CA -0.447 55.406 56.100 -0.410 0.000 0.871 276 R CB 0.185 30.411 30.300 -0.124 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.106 123.062 119.950 0.010 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.420 177.210 175.800 -0.016 0.000 1.090 277 F CA 0.502 58.500 58.000 -0.003 0.000 1.065 277 F CB 2.042 41.046 39.000 0.007 0.000 1.184 277 F HN 0.799 nan 8.300 nan 0.000 0.499 278 G N 0.930 109.830 108.800 0.167 0.000 2.358 278 G HA2 -0.078 3.882 3.960 0.000 0.000 0.198 278 G HA3 -0.078 3.882 3.960 0.000 0.000 0.198 278 G C -1.054 173.859 174.900 0.021 0.000 1.220 278 G CA -0.919 44.227 45.100 0.077 0.000 1.187 278 G HN 0.615 nan 8.290 nan 0.000 0.544 279 T N 1.872 116.419 114.554 -0.013 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.419 175.043 174.700 -0.125 0.000 0.957 279 T CA 0.480 62.554 62.100 -0.044 0.000 1.002 279 T CB 0.463 69.321 68.868 -0.016 0.000 0.919 279 T HN 1.077 nan 8.240 nan 0.000 0.468 280 I N 0.331 120.779 120.570 -0.204 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.240 174.707 176.117 -0.284 0.000 1.101 280 I CA -1.488 59.568 61.300 -0.407 0.000 1.031 280 I CB 1.882 39.333 38.000 -0.915 0.000 1.231 280 I HN 0.270 nan 8.210 nan 0.000 0.427 281 I N 3.607 124.057 120.570 -0.201 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.265 176.296 176.117 -0.143 0.000 0.987 281 I CA -0.618 60.618 61.300 -0.107 0.000 1.185 281 I CB 1.465 39.462 38.000 -0.005 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.965 129.598 122.820 -0.312 0.000 2.293 282 A HA 0.489 4.809 4.320 0.000 0.000 0.312 282 A C 1.003 178.572 177.584 -0.026 0.000 1.309 282 A CA -0.731 51.007 52.037 -0.499 0.000 0.839 282 A CB 0.472 18.576 19.000 -1.494 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.816 122.350 120.500 0.057 0.000 2.240 283 R HA 0.126 4.466 4.340 0.000 0.000 0.203 283 R C 0.138 176.530 176.300 0.153 0.000 1.011 283 R CA 1.183 57.344 56.100 0.103 0.000 1.007 283 R CB 0.142 30.484 30.300 0.069 0.000 0.911 283 R HN 0.635 nan 8.270 nan 0.000 0.468 284 N N -0.070 118.782 118.700 0.254 0.000 3.063 284 N HA 0.185 4.925 4.740 0.000 0.000 0.242 284 N C -1.832 173.866 175.510 0.313 0.000 1.146 284 N CA -0.761 52.399 53.050 0.184 0.000 0.974 284 N CB 0.956 39.505 38.487 0.103 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.470 121.473 119.950 0.088 0.000 2.678 285 F HA 0.503 5.030 4.527 0.000 0.000 0.308 285 F C -0.878 174.993 175.800 0.117 0.000 1.118 285 F CA -0.827 57.254 58.000 0.135 0.000 0.959 285 F CB 1.052 40.209 39.000 0.261 0.000 1.305 285 F HN 0.143 nan 8.300 nan 0.000 0.443 286 D N -1.106 119.381 120.400 0.145 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.308 176.105 176.300 0.189 0.000 1.159 286 D CA -0.041 53.991 54.000 0.053 0.000 0.828 286 D CB 0.903 41.717 40.800 0.024 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.321 115.084 114.554 0.349 0.000 2.982 287 T HA 0.526 4.876 4.350 0.000 0.000 0.321 287 T C -0.835 174.021 174.700 0.260 0.000 1.229 287 T CA -0.573 61.678 62.100 0.252 0.000 1.044 287 T CB 1.946 70.879 68.868 0.107 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.178 122.810 120.570 0.104 0.000 2.465 288 I HA 0.580 4.750 4.170 0.000 0.000 0.291 288 I C -0.070 175.936 176.117 -0.185 0.000 1.014 288 I CA -0.882 60.334 61.300 -0.141 0.000 1.093 288 I CB 2.028 39.967 38.000 -0.100 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.557 126.912 120.500 -0.243 0.000 2.476 289 R HA 0.612 4.952 4.340 0.000 0.000 0.305 289 R C -2.069 174.159 176.300 -0.120 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.157 0.000 0.867 289 R CB 1.347 31.575 30.300 -0.120 0.000 1.176 289 R HN 0.494 nan 8.270 nan 0.000 0.447 290 L N 2.901 124.121 121.223 -0.005 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.397 176.634 176.870 0.269 0.000 1.022 290 L CA -0.195 54.721 54.840 0.127 0.000 0.814 290 L CB 1.983 44.154 42.059 0.187 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.643 119.488 115.700 0.242 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.762 174.042 174.600 0.340 0.000 1.091 291 S CA -0.554 57.751 58.200 0.176 0.000 1.057 291 S CB 1.145 64.371 63.200 0.043 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.122 119.901 119.950 0.122 0.000 2.693 292 F HA 0.723 5.250 4.527 0.000 0.000 0.309 292 F C -1.054 174.871 175.800 0.208 0.000 1.129 292 F CA -1.208 56.885 58.000 0.154 0.000 0.948 292 F CB 1.158 40.258 39.000 0.168 0.000 1.315 292 F HN 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.460 121.423 119.800 0.271 0.000 2.451 293 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 293 Q C -1.938 174.225 176.000 0.273 0.000 1.099 293 Q CA -1.346 54.549 55.803 0.153 0.000 0.806 293 Q CB 3.354 32.111 28.738 0.032 0.000 1.419 293 Q HN 0.758 nan 8.270 nan 0.000 0.427 294 L N 1.518 122.872 121.223 0.218 0.000 2.305 294 L HA 0.596 4.936 4.340 0.000 0.000 0.284 294 L C -1.348 175.556 176.870 0.056 0.000 1.013 294 L CA -0.147 54.817 54.840 0.207 0.000 0.819 294 L CB 1.350 43.595 42.059 0.310 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.363 124.984 119.600 0.036 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.408 175.865 176.300 -0.046 0.000 1.004 295 M CA -0.716 54.578 55.300 -0.010 0.000 0.941 295 M CB 1.150 33.754 32.600 0.008 0.000 1.579 295 M HN 0.800 nan 8.290 nan 0.000 0.427 296 R N 5.845 126.295 120.500 -0.083 0.000 2.502 296 R HA 0.201 4.541 4.340 0.000 0.000 0.292 296 R C -2.392 173.863 176.300 -0.075 0.000 0.998 296 R CA -0.902 55.117 56.100 -0.133 0.000 1.056 296 R CB 0.143 30.367 30.300 -0.126 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.004 nan 4.420 nan 0.000 0.262 297 P C -2.035 175.270 177.300 0.008 0.000 1.199 297 P CA -0.895 62.200 63.100 -0.007 0.000 0.763 297 P CB 0.640 32.358 31.700 0.030 0.000 0.790 298 P HA -0.102 nan 4.420 nan 0.000 0.221 298 P C -0.171 177.145 177.300 0.026 0.000 1.150 298 P CA 1.378 64.487 63.100 0.015 0.000 0.800 298 P CB 0.508 32.216 31.700 0.012 0.000 0.787 299 N N 0.300 119.019 118.700 0.032 0.000 2.346 299 N HA 0.398 5.138 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 52.792 53.050 0.036 0.000 0.864 299 N CB 1.897 40.401 38.487 0.029 0.000 1.370 299 N HN -0.002 nan 8.380 nan 0.000 0.481 300 M N 0.956 120.587 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.362 176.688 176.300 0.043 0.000 1.065 300 M CA -0.824 54.515 55.300 0.064 0.000 0.916 300 M CB 2.227 34.887 32.600 0.101 0.000 1.630 300 M HN 0.436 nan 8.290 nan 0.000 0.442 301 T N -0.727 113.845 114.554 0.031 0.000 2.813 301 T HA 0.242 4.592 4.350 0.000 0.000 0.297 301 T C -2.111 172.593 174.700 0.006 0.000 1.036 301 T CA -1.197 60.912 62.100 0.015 0.000 1.044 301 T CB 0.287 69.159 68.868 0.006 0.000 0.993 301 T HN 0.360 nan 8.240 nan 0.000 0.535 302 P HA -0.138 nan 4.420 nan 0.000 0.216 302 P C 1.758 179.036 177.300 -0.037 0.000 1.157 302 P CA 1.817 64.910 63.100 -0.011 0.000 0.880 302 P CB -0.379 31.314 31.700 -0.011 0.000 0.791 303 A N -0.937 121.855 122.820 -0.047 0.000 1.940 303 A HA -0.177 4.143 4.320 0.000 0.000 0.219 303 A C 2.319 179.824 177.584 -0.132 0.000 1.176 303 A CA 1.993 53.979 52.037 -0.085 0.000 0.631 303 A CB -1.656 17.300 19.000 -0.073 0.000 0.814 303 A HN 0.066 nan 8.150 nan 0.000 0.446 304 V N -0.462 119.401 119.914 -0.085 0.000 2.346 304 V HA -0.143 3.977 4.120 0.000 0.000 0.244 304 V C 3.041 179.075 176.094 -0.100 0.000 1.037 304 V CA 1.623 63.871 62.300 -0.087 0.000 1.029 304 V CB -1.249 30.602 31.823 0.047 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.379 123.194 122.820 -0.008 0.000 1.948 305 A HA -0.216 4.104 4.320 0.000 0.000 0.220 305 A C 2.369 179.935 177.584 -0.031 0.000 1.177 305 A CA 2.263 54.322 52.037 0.036 0.000 0.636 305 A CB -0.804 18.220 19.000 0.040 0.000 0.815 305 A HN 0.610 nan 8.150 nan 0.000 0.449 306 A N -0.623 122.138 122.820 -0.099 0.000 2.070 306 A HA 0.051 4.371 4.320 0.000 0.000 0.220 306 A C 2.026 179.486 177.584 -0.206 0.000 1.159 306 A CA 1.385 53.354 52.037 -0.113 0.000 0.656 306 A CB -0.495 18.437 19.000 -0.113 0.000 0.800 306 A HN 0.512 nan 8.150 nan 0.000 0.453 307 L N -2.405 118.536 121.223 -0.470 0.000 2.270 307 L HA 0.107 4.447 4.340 0.000 0.000 0.210 307 L C 0.060 176.555 176.870 -0.624 0.000 1.104 307 L CA 0.359 54.738 54.840 -0.769 0.000 0.804 307 L CB -0.105 41.099 42.059 -1.424 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.484 121.473 119.950 0.064 0.000 2.371 308 F HA 0.359 4.886 4.527 0.000 0.000 0.343 308 F C -1.948 173.924 175.800 0.120 0.000 1.150 308 F CA -2.258 55.792 58.000 0.085 0.000 1.220 308 F CB 0.203 39.221 39.000 0.031 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.165 nan 4.420 nan 0.000 0.274 309 P C -0.301 177.196 177.300 0.328 0.000 1.256 309 P CA -0.192 63.071 63.100 0.272 0.000 0.795 309 P CB 1.312 33.163 31.700 0.252 0.000 1.038 310 N N -0.801 118.039 118.700 0.233 0.000 2.457 310 N HA 0.120 4.860 4.740 0.000 0.000 0.180 310 N C 0.477 176.142 175.510 0.257 0.000 1.050 310 N CA 0.368 53.550 53.050 0.220 0.000 0.906 310 N CB 0.042 38.611 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.019 122.966 122.820 0.211 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.703 176.779 177.584 -0.171 0.000 1.098 311 A CA -0.754 51.316 52.037 0.056 0.000 0.737 311 A CB 1.196 20.205 19.000 0.015 0.000 1.312 311 A HN 0.035 nan 8.150 nan 0.000 0.414 312 Q N 1.264 120.724 119.800 -0.567 0.000 2.524 312 Q HA 0.290 4.630 4.340 0.000 0.000 0.246 312 Q C -1.866 173.971 176.000 -0.273 0.000 1.063 312 Q CA -1.154 54.176 55.803 -0.788 0.000 0.945 312 Q CB -0.018 28.315 28.738 -0.675 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.038 nan 4.420 nan 0.000 0.271 313 P C -1.237 176.066 177.300 0.005 0.000 1.216 313 P CA 0.354 63.384 63.100 -0.118 0.000 0.771 313 P CB 0.323 32.030 31.700 0.012 0.000 0.864 314 F N 1.517 121.591 119.950 0.205 0.000 2.350 314 F HA 0.192 4.720 4.527 0.000 0.000 0.365 314 F C 1.576 177.509 175.800 0.223 0.000 1.122 314 F CA -0.405 57.745 58.000 0.249 0.000 1.139 314 F CB 1.086 40.291 39.000 0.342 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.473 121.800 120.200 0.212 0.000 2.431 315 E HA 0.049 4.399 4.350 0.000 0.000 0.200 315 E C -0.114 176.025 176.600 -0.769 0.000 0.995 315 E CA 0.270 56.569 56.400 -0.169 0.000 0.915 315 E CB 0.480 30.074 29.700 -0.178 0.000 0.930 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.475 119.375 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.849 174.355 175.328 -0.207 0.000 1.019 316 H CA -0.437 55.379 56.048 -0.387 0.000 1.213 316 H CB 0.775 30.373 29.762 -0.273 0.000 1.472 316 H HN 0.143 nan 8.280 nan 0.000 0.508 317 H N 1.218 120.220 119.070 -0.114 0.000 2.641 317 H HA 0.372 4.928 4.556 0.000 0.000 0.295 317 H C 0.246 175.643 175.328 0.115 0.000 1.070 317 H CA -0.831 55.153 56.048 -0.108 0.000 1.257 317 H CB 0.880 30.321 29.762 -0.534 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.913 126.931 122.820 0.331 0.000 2.566 318 A HA 0.180 4.500 4.320 0.000 0.000 0.245 318 A C 0.148 177.906 177.584 0.290 0.000 1.056 318 A CA 0.288 52.465 52.037 0.234 0.000 0.757 318 A CB -0.088 18.922 19.000 0.015 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.026 116.722 114.554 0.237 0.000 2.916 319 T HA 0.572 4.922 4.350 0.000 0.000 0.298 319 T C -0.386 174.418 174.700 0.174 0.000 1.031 319 T CA -0.180 62.077 62.100 0.261 0.000 0.993 319 T CB 1.441 70.491 68.868 0.303 0.000 1.045 319 T HN 1.352 nan 8.240 nan 0.000 0.454 320 V N 0.032 120.042 119.914 0.159 0.000 2.823 320 V HA 1.106 5.226 4.120 0.000 0.000 0.312 320 V C -0.026 176.098 176.094 0.051 0.000 1.072 320 V CA -0.599 61.787 62.300 0.144 0.000 0.937 320 V CB 1.603 33.595 31.823 0.282 0.000 1.013 320 V HN 1.127 nan 8.190 nan 0.000 0.430 321 G N 1.946 110.685 108.800 -0.102 0.000 2.687 321 G HA2 0.772 4.732 3.960 0.000 0.000 0.291 321 G HA3 0.772 4.732 3.960 0.000 0.000 0.291 321 G C -1.895 172.774 174.900 -0.385 0.000 1.420 321 G CA -0.921 44.000 45.100 -0.298 0.000 0.796 321 G HN 0.898 nan 8.290 nan 0.000 0.485 322 L N -0.530 120.463 121.223 -0.384 0.000 2.424 322 L HA 0.705 5.045 4.340 0.000 0.000 0.258 322 L C -0.669 176.137 176.870 -0.107 0.000 0.995 322 L CA -0.811 53.884 54.840 -0.242 0.000 0.821 322 L CB 2.933 44.822 42.059 -0.283 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.670 117.202 114.554 -0.037 0.000 2.879 323 T HA 0.600 4.950 4.350 0.000 0.000 0.290 323 T C -1.140 173.598 174.700 0.064 0.000 0.993 323 T CA -0.342 61.767 62.100 0.015 0.000 0.975 323 T CB 1.776 70.647 68.868 0.006 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.921 125.202 121.223 0.096 0.000 2.409 324 L HA 0.705 5.045 4.340 0.000 0.000 0.272 324 L C -1.027 175.951 176.870 0.180 0.000 0.980 324 L CA -0.669 54.257 54.840 0.142 0.000 0.826 324 L CB 1.156 43.308 42.059 0.155 0.000 1.268 324 L HN 0.529 nan 8.230 nan 0.000 0.407 325 R N 5.945 126.549 120.500 0.174 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.146 175.262 176.300 0.179 0.000 0.968 325 R CA -0.755 55.454 56.100 0.182 0.000 0.872 325 R CB 2.275 32.655 30.300 0.133 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.800 124.491 120.570 0.201 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.235 177.426 176.117 0.123 0.000 1.098 326 I CA -0.138 61.264 61.300 0.171 0.000 1.277 326 I CB 0.867 38.977 38.000 0.183 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.742 124.018 120.200 0.128 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.599 177.317 176.600 0.197 0.000 0.987 327 E CA 0.859 57.354 56.400 0.158 0.000 0.799 327 E CB 0.075 29.871 29.700 0.161 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.198 114.603 115.700 0.168 0.000 2.570 328 S HA 0.810 5.280 4.470 0.000 0.000 0.270 328 S C -0.799 173.895 174.600 0.156 0.000 1.149 328 S CA -0.394 57.918 58.200 0.186 0.000 0.837 328 S CB 2.633 65.941 63.200 0.180 0.000 1.124 328 S HN 0.275 nan 8.310 nan 0.000 0.465 329 A N 0.529 123.457 122.820 0.180 0.000 2.566 329 A HA 0.752 5.072 4.320 0.000 0.000 0.290 329 A C -1.702 176.004 177.584 0.205 0.000 1.071 329 A CA -0.700 51.424 52.037 0.144 0.000 0.658 329 A CB 0.804 19.852 19.000 0.080 0.000 1.285 329 A HN 1.347 nan 8.150 nan 0.000 0.427 330 V N -0.271 119.732 119.914 0.149 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.350 175.805 176.094 0.103 0.000 1.045 330 V CA -0.465 61.962 62.300 0.212 0.000 0.905 330 V CB 1.366 33.284 31.823 0.158 0.000 0.997 330 V HN 1.257 nan 8.190 nan 0.000 0.436 331 C N 2.890 122.289 119.300 0.164 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.361 176.470 174.990 0.200 0.000 1.191 331 C CA -0.354 58.681 59.018 0.029 0.000 1.517 331 C CB 1.738 29.347 27.740 -0.217 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.157 121.426 120.200 0.114 0.000 2.358 332 E HA 0.045 4.395 4.350 0.000 0.000 0.195 332 E C 0.299 176.988 176.600 0.149 0.000 1.010 332 E CA 0.582 57.082 56.400 0.167 0.000 0.856 332 E CB 0.358 30.096 29.700 0.063 0.000 0.795 332 E HN 0.679 nan 8.360 nan 0.000 0.504 333 S N 0.162 115.873 115.700 0.019 0.000 2.537 333 S HA 0.282 4.752 4.470 0.000 0.000 0.301 333 S C -0.373 174.123 174.600 -0.174 0.000 1.092 333 S CA -0.928 57.232 58.200 -0.067 0.000 1.048 333 S CB 1.939 65.115 63.200 -0.040 0.000 1.053 333 S HN 0.168 nan 8.310 nan 0.000 0.501 334 V N 1.916 121.681 119.914 -0.249 0.000 2.843 334 V HA 0.542 4.662 4.120 0.000 0.000 0.305 334 V C -0.401 175.776 176.094 0.139 0.000 1.065 334 V CA -0.011 62.191 62.300 -0.163 0.000 1.116 334 V CB -0.440 31.342 31.823 -0.068 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.463 123.851 121.223 0.275 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.163 177.153 176.870 0.201 0.000 1.026 335 L CA -0.737 54.221 54.840 0.195 0.000 0.842 335 L CB 2.082 44.042 42.059 -0.164 0.000 1.444 335 L HN 0.953 nan 8.230 nan 0.000 0.409 336 A N 0.611 123.185 122.820 -0.410 0.000 2.322 336 A HA 0.640 4.960 4.320 0.000 0.000 0.269 336 A C -0.984 176.468 177.584 -0.220 0.000 1.094 336 A CA -0.078 51.648 52.037 -0.517 0.000 0.807 336 A CB 0.480 18.688 19.000 -1.320 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.022 119.328 120.400 -0.084 0.000 2.812 337 D HA 0.493 5.133 4.640 0.000 0.000 0.318 337 D C 0.165 176.424 176.300 -0.069 0.000 1.234 337 D CA 0.161 54.166 54.000 0.008 0.000 0.989 337 D CB 0.970 41.939 40.800 0.283 0.000 1.442 337 D HN 0.484 nan 8.370 nan 0.000 0.537 338 A N -0.679 122.097 122.820 -0.072 0.000 2.251 338 A HA 0.292 4.612 4.320 0.000 0.000 0.209 338 A C 1.258 178.834 177.584 -0.014 0.000 1.187 338 A CA 0.721 52.707 52.037 -0.085 0.000 0.823 338 A CB -0.337 18.557 19.000 -0.176 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.842 114.867 115.700 0.015 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.442 175.022 174.600 -0.033 0.000 1.083 339 S CA -0.330 57.889 58.200 0.032 0.000 0.873 339 S CB 0.216 63.475 63.200 0.100 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.965 122.125 120.200 -0.065 0.000 2.354 340 E HA 0.161 4.511 4.350 0.000 0.000 0.269 340 E C 0.443 176.934 176.600 -0.183 0.000 1.036 340 E CA 0.181 56.503 56.400 -0.131 0.000 0.876 340 E CB 0.772 30.384 29.700 -0.147 0.000 1.009 340 E HN 0.361 nan 8.360 nan 0.000 0.416 341 T N -0.131 114.297 114.554 -0.210 0.000 3.086 341 T HA 0.046 4.396 4.350 0.000 0.000 0.250 341 T C 1.398 175.912 174.700 -0.311 0.000 1.074 341 T CA -0.127 61.844 62.100 -0.216 0.000 0.988 341 T CB 0.054 68.828 68.868 -0.156 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.208 120.520 119.600 -0.480 0.000 2.082 342 M HA 0.045 4.525 4.480 0.000 0.000 0.258 342 M C 1.969 177.825 176.300 -0.740 0.000 1.071 342 M CA 1.474 56.326 55.300 -0.747 0.000 1.103 342 M CB -1.018 30.801 32.600 -1.300 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.018 120.781 121.223 -0.767 0.000 2.012 343 L HA -0.147 4.193 4.340 0.000 0.000 0.210 343 L C 2.335 179.115 176.870 -0.150 0.000 1.073 343 L CA 2.319 56.995 54.840 -0.273 0.000 0.748 343 L CB -1.139 40.815 42.059 -0.176 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.588 122.123 122.820 -0.180 0.000 1.933 344 A HA -0.213 4.107 4.320 0.000 0.000 0.218 344 A C 2.123 179.652 177.584 -0.090 0.000 1.175 344 A CA 1.827 53.797 52.037 -0.112 0.000 0.628 344 A CB -0.780 18.154 19.000 -0.111 0.000 0.814 344 A HN 0.648 nan 8.150 nan 0.000 0.444 345 N N 0.171 118.798 118.700 -0.123 0.000 2.080 345 N HA -0.120 4.620 4.740 0.000 0.000 0.189 345 N C 1.821 177.313 175.510 -0.030 0.000 1.036 345 N CA 1.723 54.724 53.050 -0.081 0.000 0.846 345 N CB -0.518 37.904 38.487 -0.109 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.406 121.307 119.914 -0.022 0.000 2.295 346 V HA -0.204 3.916 4.120 0.000 0.000 0.246 346 V C 2.279 178.395 176.094 0.038 0.000 1.049 346 V CA 1.843 64.169 62.300 0.044 0.000 1.024 346 V CB -1.026 30.863 31.823 0.109 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.358 114.204 114.554 0.014 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.130 176.839 174.700 0.015 0.000 1.039 347 T CA 1.829 63.938 62.100 0.015 0.000 1.142 347 T CB -0.261 68.612 68.868 0.008 0.000 0.866 347 T HN 0.481 nan 8.240 nan 0.000 0.444 348 S N 0.764 116.464 115.700 -0.001 0.000 2.368 348 S HA -0.053 4.417 4.470 0.000 0.000 0.224 348 S C 2.333 176.935 174.600 0.004 0.000 1.029 348 S CA 0.678 58.871 58.200 -0.011 0.000 0.988 348 S CB -0.430 62.755 63.200 -0.026 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.016 121.959 119.914 0.049 0.000 2.343 349 V HA -0.166 3.954 4.120 0.000 0.000 0.247 349 V C 2.430 178.630 176.094 0.177 0.000 1.051 349 V CA 1.642 64.023 62.300 0.135 0.000 1.036 349 V CB -0.596 31.327 31.823 0.167 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.420 120.156 120.500 0.128 0.000 2.081 350 R HA -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.430 178.785 176.300 0.092 0.000 1.131 350 R CA 1.682 57.860 56.100 0.131 0.000 0.960 350 R CB -0.321 30.044 30.300 0.107 0.000 0.856 350 R HN 0.607 nan 8.270 nan 0.000 0.436 351 Q N 0.176 120.000 119.800 0.041 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.084 178.057 176.000 -0.045 0.000 0.975 351 Q CA 1.374 57.181 55.803 0.006 0.000 0.836 351 Q CB -0.034 28.699 28.738 -0.009 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.144 120.270 120.200 -0.124 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.658 177.014 176.600 -0.407 0.000 0.994 352 E CA 1.018 57.231 56.400 -0.312 0.000 0.801 352 E CB 0.052 29.458 29.700 -0.489 0.000 0.743 352 E HN 0.453 nan 8.360 nan 0.000 0.453 353 Y N -0.543 119.772 120.300 0.025 0.000 2.495 353 Y HA 0.371 4.921 4.550 0.000 0.000 0.293 353 Y C 0.695 176.613 175.900 0.030 0.000 1.186 353 Y CA 0.001 58.118 58.100 0.028 0.000 1.266 353 Y CB 0.484 38.963 38.460 0.032 0.000 1.101 353 Y HN 0.125 nan 8.280 nan 0.000 0.517 354 A N 0.533 123.414 122.820 0.101 0.000 2.704 354 A HA -0.230 4.090 4.320 0.000 0.000 0.299 354 A C 0.114 177.758 177.584 0.101 0.000 1.507 354 A CA 0.209 52.296 52.037 0.082 0.000 0.776 354 A CB -2.325 16.715 19.000 0.066 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.537 121.179 120.570 0.119 0.000 2.598 355 I HA 0.151 4.321 4.170 0.000 0.000 0.284 355 I C -1.344 174.827 176.117 0.089 0.000 1.140 355 I CA -1.585 59.781 61.300 0.111 0.000 1.420 355 I CB -0.319 37.757 38.000 0.127 0.000 1.387 355 I HN 0.187 nan 8.210 nan 0.000 0.553 356 P HA 0.093 nan 4.420 nan 0.000 0.269 356 P C -0.344 177.001 177.300 0.075 0.000 1.215 356 P CA -0.415 62.725 63.100 0.066 0.000 0.780 356 P CB 0.465 32.198 31.700 0.055 0.000 0.898 357 V N 1.904 121.860 119.914 0.070 0.000 2.673 357 V HA 0.282 4.402 4.120 0.000 0.000 0.303 357 V C 1.262 177.399 176.094 0.071 0.000 1.046 357 V CA 0.898 63.246 62.300 0.080 0.000 1.126 357 V CB 0.103 31.966 31.823 0.067 0.000 0.934 357 V HN 0.833 nan 8.190 nan 0.000 0.487 358 G N 4.538 113.387 108.800 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 -1.535 173.379 174.900 0.024 0.000 1.362 358 G CA -0.557 44.573 45.100 0.051 0.000 1.048 358 G HN 0.571 nan 8.290 nan 0.000 0.547 359 P HA 0.076 nan 4.420 nan 0.000 0.240 359 P C 1.237 178.497 177.300 -0.066 0.000 1.190 359 P CA 0.350 63.433 63.100 -0.028 0.000 0.781 359 P CB 0.572 32.252 31.700 -0.033 0.000 0.931 360 V N -0.960 118.874 119.914 -0.135 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.292 177.270 176.094 -0.192 0.000 1.081 360 V CA 0.623 62.766 62.300 -0.262 0.000 1.107 360 V CB -0.796 30.699 31.823 -0.546 0.000 0.808 360 V HN -0.118 nan 8.190 nan 0.000 0.486 361 F N 2.403 122.377 119.950 0.039 0.000 2.389 361 F HA 0.378 4.905 4.527 0.000 0.000 0.337 361 F C -1.679 174.142 175.800 0.035 0.000 1.112 361 F CA -2.346 55.678 58.000 0.042 0.000 1.192 361 F CB 0.296 39.334 39.000 0.062 0.000 1.185 361 F HN 0.078 nan 8.300 nan 0.000 0.552 362 P HA 0.114 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.682 177.300 0.127 0.000 1.230 362 P CA -1.399 61.781 63.100 0.134 0.000 0.788 362 P CB -0.081 31.672 31.700 0.088 0.000 0.949 363 P HA 0.011 nan 4.420 nan 0.000 0.262 363 P C 1.044 178.388 177.300 0.074 0.000 1.182 363 P CA 1.493 64.641 63.100 0.080 0.000 0.761 363 P CB -0.306 31.429 31.700 0.059 0.000 0.795 364 G N 3.832 112.676 108.800 0.073 0.000 2.166 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 364 G C 0.617 175.553 174.900 0.059 0.000 0.986 364 G CA 0.132 45.268 45.100 0.060 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.795 118.844 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.517 176.867 176.300 0.083 0.000 0.487 365 M CA 0.883 56.199 55.300 0.026 0.000 0.553 365 M CB -2.553 30.034 32.600 -0.022 0.000 2.042 365 M HN 0.773 nan 8.290 nan 0.000 0.758 366 N N 1.054 119.805 118.700 0.084 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.103 176.684 175.510 0.118 0.000 1.310 366 N CA 0.488 53.597 53.050 0.098 0.000 0.877 366 N CB 0.227 38.752 38.487 0.063 0.000 1.096 366 N HN 0.621 nan 8.380 nan 0.000 0.484 367 W N 4.207 125.501 121.300 -0.009 0.000 2.355 367 W HA -0.202 4.458 4.660 0.000 0.000 0.309 367 W C 1.399 177.914 176.519 -0.006 0.000 1.206 367 W CA 1.277 58.610 57.345 -0.021 0.000 1.284 367 W CB -0.278 29.177 29.460 -0.008 0.000 1.145 367 W HN 0.519 nan 8.180 nan 0.000 0.502 368 T N 1.196 115.746 114.554 -0.007 0.000 2.665 368 T HA -0.239 4.111 4.350 0.000 0.000 0.268 368 T C 1.077 175.683 174.700 -0.157 0.000 1.035 368 T CA 2.167 64.223 62.100 -0.073 0.000 1.151 368 T CB -0.588 68.339 68.868 0.098 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.737 121.083 120.400 -0.090 0.000 2.117 369 D HA -0.017 4.623 4.640 0.000 0.000 0.197 369 D C 2.097 178.305 176.300 -0.153 0.000 0.987 369 D CA 0.552 54.507 54.000 -0.075 0.000 0.829 369 D CB -0.498 40.295 40.800 -0.012 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.093 121.160 121.223 -0.260 0.000 1.994 370 L HA -0.165 4.175 4.340 0.000 0.000 0.208 370 L C 2.265 178.789 176.870 -0.576 0.000 1.071 370 L CA 0.865 55.490 54.840 -0.358 0.000 0.745 370 L CB -0.107 41.696 42.059 -0.427 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 -0.954 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.206 178.135 176.117 -0.314 0.000 1.160 371 I CA 1.530 62.334 61.300 -0.828 0.000 1.445 371 I CB -0.233 37.166 38.000 -1.002 0.000 1.086 371 I HN 0.189 nan 8.210 nan 0.000 0.433 372 T N 1.264 115.684 114.554 -0.224 0.000 2.777 372 T HA -0.038 4.312 4.350 0.000 0.000 0.266 372 T C 0.906 175.586 174.700 -0.034 0.000 1.040 372 T CA 1.191 63.243 62.100 -0.080 0.000 1.141 372 T CB -0.191 68.651 68.868 -0.044 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.842 119.521 118.700 -0.034 0.000 2.886 373 N HA 0.142 4.882 4.740 0.000 0.000 0.285 373 N C -1.334 174.220 175.510 0.073 0.000 1.706 373 N CA -0.153 52.906 53.050 0.015 0.000 0.904 373 N CB 0.314 38.806 38.487 0.008 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.220 122.461 120.300 -0.099 0.000 2.623 374 Y HA -0.015 4.535 4.550 0.000 0.000 0.341 374 Y C 0.915 176.774 175.900 -0.067 0.000 1.292 374 Y CA -0.640 57.399 58.100 -0.101 0.000 1.840 374 Y CB -0.016 38.367 38.460 -0.129 0.000 1.865 374 Y HN 0.221 nan 8.280 nan 0.000 0.440 375 S N 2.664 118.395 115.700 0.051 0.000 2.589 375 S HA 0.138 4.608 4.470 0.000 0.000 0.265 375 S C -1.820 172.693 174.600 -0.145 0.000 1.342 375 S CA -1.200 56.968 58.200 -0.054 0.000 1.005 375 S CB 1.238 64.421 63.200 -0.028 0.000 0.909 375 S HN 0.390 nan 8.310 nan 0.000 0.555 376 P HA -0.081 nan 4.420 nan 0.000 0.215 376 P C 1.844 179.067 177.300 -0.130 0.000 1.153 376 P CA 1.399 64.401 63.100 -0.163 0.000 0.853 376 P CB -0.122 31.506 31.700 -0.119 0.000 0.788 377 S N -0.815 114.827 115.700 -0.097 0.000 2.356 377 S HA -0.176 4.294 4.470 0.000 0.000 0.223 377 S C 1.992 176.535 174.600 -0.095 0.000 1.032 377 S CA 1.104 59.248 58.200 -0.094 0.000 1.005 377 S CB -0.541 62.601 63.200 -0.097 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.756 121.227 120.500 -0.048 0.000 2.096 378 R HA -0.082 4.258 4.340 0.000 0.000 0.235 378 R C 2.447 178.879 176.300 0.219 0.000 1.127 378 R CA 1.524 57.671 56.100 0.078 0.000 0.968 378 R CB -0.645 29.804 30.300 0.247 0.000 0.861 378 R HN 0.666 nan 8.270 nan 0.000 0.440 379 E N 1.022 121.239 120.200 0.029 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.119 177.715 176.600 -0.006 0.000 0.985 379 E CA 1.343 57.706 56.400 -0.061 0.000 0.801 379 E CB 0.119 29.515 29.700 -0.507 0.000 0.750 379 E HN 0.178 nan 8.360 nan 0.000 0.452 380 D N 0.441 120.818 120.400 -0.038 0.000 2.117 380 D HA -0.136 4.504 4.640 0.000 0.000 0.198 380 D C 1.706 178.049 176.300 0.072 0.000 0.982 380 D CA 0.718 54.711 54.000 -0.011 0.000 0.828 380 D CB -0.398 40.376 40.800 -0.043 0.000 0.967 380 D HN 0.215 nan 8.370 nan 0.000 0.464 381 N N 0.615 119.356 118.700 0.068 0.000 2.120 381 N HA -0.092 4.648 4.740 0.000 0.000 0.188 381 N C 2.025 177.754 175.510 0.364 0.000 1.024 381 N CA 0.296 53.431 53.050 0.141 0.000 0.852 381 N CB -0.174 38.224 38.487 -0.148 0.000 1.003 381 N HN 0.201 nan 8.380 nan 0.000 0.424 382 L N 1.491 122.946 121.223 0.388 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.596 179.423 176.870 -0.071 0.000 1.077 382 L CA 1.435 56.332 54.840 0.095 0.000 0.747 382 L CB -0.384 41.639 42.059 -0.060 0.000 0.896 382 L HN 0.294 nan 8.230 nan 0.000 0.432 383 Q N -0.178 119.659 119.800 0.061 0.000 2.079 383 Q HA -0.271 4.069 4.340 0.000 0.000 0.200 383 Q C 2.314 178.544 176.000 0.383 0.000 0.974 383 Q CA 1.574 57.488 55.803 0.184 0.000 0.840 383 Q CB -0.028 28.795 28.738 0.141 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.411 120.315 120.500 0.377 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.143 178.648 176.300 0.343 0.000 1.134 384 R CA 1.506 57.879 56.100 0.457 0.000 0.952 384 R CB -0.307 30.215 30.300 0.369 0.000 0.850 384 R HN 0.230 nan 8.270 nan 0.000 0.433 385 V N 0.428 120.540 119.914 0.329 0.000 2.427 385 V HA -0.185 3.935 4.120 0.000 0.000 0.248 385 V C 1.966 178.309 176.094 0.416 0.000 1.051 385 V CA 1.679 64.173 62.300 0.322 0.000 1.048 385 V CB -0.368 31.659 31.823 0.340 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.170 119.897 119.950 0.196 0.000 2.163 386 F HA -0.174 4.353 4.527 0.000 0.000 0.297 386 F C 2.539 178.432 175.800 0.155 0.000 1.094 386 F CA 1.392 59.489 58.000 0.162 0.000 1.290 386 F CB -0.312 38.855 39.000 0.277 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.211 114.652 114.554 0.515 0.000 2.746 387 T HA -0.155 4.195 4.350 0.000 0.000 0.267 387 T C 2.022 176.827 174.700 0.174 0.000 1.039 387 T CA 1.134 63.488 62.100 0.422 0.000 1.142 387 T CB -0.498 68.656 68.868 0.475 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.636 121.635 119.914 0.142 0.000 2.358 388 V HA -0.134 3.986 4.120 0.000 0.000 0.246 388 V C 2.885 178.997 176.094 0.030 0.000 1.047 388 V CA 1.561 63.897 62.300 0.060 0.000 1.035 388 V CB -1.173 30.683 31.823 0.056 0.000 0.658 388 V HN 0.524 nan 8.190 nan 0.000 0.452 389 A N -0.685 122.154 122.820 0.031 0.000 1.933 389 A HA -0.241 4.079 4.320 0.000 0.000 0.218 389 A C 2.548 180.069 177.584 -0.106 0.000 1.175 389 A CA 2.244 54.254 52.037 -0.045 0.000 0.628 389 A CB 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4.470 0.000 0.000 0.235 393 S C 1.625 176.207 174.600 -0.030 0.000 0.974 393 S CA 0.683 58.854 58.200 -0.048 0.000 0.942 393 S CB -0.071 63.081 63.200 -0.081 0.000 0.766 393 S HN 0.369 nan 8.310 nan 0.000 0.536 394 M N -0.187 119.403 119.600 -0.015 0.000 2.447 394 M HA 0.173 4.653 4.480 0.000 0.000 0.264 394 M C 1.349 177.642 176.300 -0.012 0.000 1.095 394 M CA 0.968 56.266 55.300 -0.004 0.000 1.125 394 M CB 0.111 32.717 32.600 0.009 0.000 1.389 394 M HN 0.346 nan 8.290 nan 0.000 0.459 395 L N -2.111 119.103 121.223 -0.015 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.026 176.891 176.870 -0.009 0.000 1.048 395 L CA -0.145 54.688 54.840 -0.012 0.000 0.887 395 L CB 0.973 43.025 42.059 -0.012 0.000 1.265 395 L HN -0.181 nan 8.230 nan 0.000 0.492 396 V N 1.373 121.279 119.914 -0.013 0.000 2.407 396 V HA 0.379 4.499 4.120 0.000 0.000 0.291 396 V C -0.358 175.726 176.094 -0.016 0.000 1.018 396 V CA -0.652 61.643 62.300 -0.009 0.000 0.842 396 V CB 1.740 33.560 31.823 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