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_N 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 -0.165 4.475 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 2.350 56.323 54.000 -0.046 0.000 0.867 2 D CB -1.348 39.474 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 2.525 178.672 176.094 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 30.747 31.823 0.088 0.000 0.646 3 V HN 0.258 nan 8.190 nan 0.000 0.455 4 L N -0.396 120.851 121.223 0.040 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 -1.354 40.685 42.059 -0.033 0.000 0.909 4 L HN 0.530 nan 8.230 nan 0.000 0.444 5 Y N 0.529 120.805 120.300 -0.039 0.000 1.929 5 Y HA -0.426 4.124 4.550 0.000 0.000 0.247 5 Y C 2.753 178.686 175.900 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 37.201 38.460 -0.003 0.000 0.907 5 Y HN 0.409 nan 8.280 nan 0.000 0.499 6 S N 0.750 116.425 115.700 -0.043 0.000 2.412 6 S HA -0.348 4.122 4.470 0.000 0.000 0.246 6 S C 2.067 176.593 174.600 -0.123 0.000 1.073 6 S CA 2.276 60.433 58.200 -0.072 0.000 1.186 6 S CB -1.152 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 0.903 122.101 121.223 -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 1.632 56.468 54.840 -0.006 0.000 0.794 7 L CB -0.968 41.115 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 1.531 121.777 120.400 -0.257 0.000 2.304 9 K HA -0.124 4.196 4.320 0.000 0.000 0.204 9 K C 1.832 178.405 176.600 -0.045 0.000 1.044 9 K CA 1.718 57.924 56.287 -0.136 0.000 0.932 9 K CB -0.885 31.517 32.500 -0.164 0.000 0.735 9 K HN 0.320 nan 8.250 nan 0.000 0.468 10 T N 0.732 115.215 114.554 -0.118 0.000 2.639 10 T HA -0.075 4.275 4.350 0.000 0.000 0.261 10 T C 1.675 176.315 174.700 -0.100 0.000 1.053 10 T CA 1.635 63.636 62.100 -0.166 0.000 1.158 10 T CB -0.230 68.557 68.868 -0.136 0.000 0.863 10 T HN 0.144 nan 8.240 nan 0.000 0.413 11 L N 0.867 122.054 121.223 -0.059 0.000 2.012 11 L HA -0.126 4.214 4.340 0.000 0.000 0.210 11 L C 2.692 179.520 176.870 -0.071 0.000 1.073 11 L CA 1.509 56.314 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 0.773 121.141 120.400 -0.052 0.000 1.969 12 K HA -0.245 4.075 4.320 0.000 0.000 0.216 12 K C 1.575 178.150 176.600 -0.041 0.000 1.048 12 K CA 2.302 58.566 56.287 -0.038 0.000 0.948 12 K CB -0.234 32.252 32.500 -0.023 0.000 0.726 12 K HN 0.112 nan 8.250 nan 0.000 0.442 13 D N -0.104 120.282 120.400 -0.023 0.000 2.393 13 D HA -0.128 4.512 4.640 0.000 0.000 0.220 13 D C 1.119 177.379 176.300 -0.067 0.000 0.974 13 D CA 0.974 54.967 54.000 -0.012 0.000 0.931 13 D CB 0.135 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 -0.096 122.657 122.820 -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 0.372 52.294 52.037 -0.192 0.000 0.651 14 A CB -0.308 18.512 19.000 -0.299 0.000 1.064 14 A HN 0.075 nan 8.150 nan 0.000 0.492 15 R N -0.215 120.212 120.500 -0.122 0.000 2.355 15 R HA -0.135 4.205 4.340 0.000 0.000 0.219 15 R C 0.520 176.784 176.300 -0.060 0.000 1.107 15 R CA 1.572 57.620 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 -0.457 119.909 120.400 -0.057 0.000 2.652 16 D HA -0.014 4.626 4.640 0.000 0.000 0.261 16 D C 1.071 177.350 176.300 -0.035 0.000 1.024 16 D CA 0.787 54.765 54.000 -0.037 0.000 0.958 16 D CB 0.060 40.845 40.800 -0.025 0.000 1.113 16 D HN 0.106 nan 8.370 nan 0.000 0.471 17 K N 0.382 120.757 120.400 -0.043 0.000 2.487 17 K HA 0.186 4.506 4.320 0.000 0.000 0.192 17 K C 0.331 176.913 176.600 -0.031 0.000 1.027 17 K CA 0.199 56.465 56.287 -0.034 0.000 1.054 17 K CB 0.568 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 2.440 122.981 120.570 -0.048 0.000 2.377 18 I HA 0.087 4.257 4.170 0.000 0.000 0.282 18 I C -0.457 175.653 176.117 -0.012 0.000 1.091 18 I CA -0.790 60.493 61.300 -0.029 0.000 1.207 18 I CB 0.677 38.622 38.000 -0.092 0.000 1.429 18 I HN -0.240 nan 8.210 nan 0.000 0.491 19 V N 1.103 121.027 119.914 0.015 0.000 2.914 19 V HA 0.463 4.583 4.120 0.000 0.000 0.314 19 V C 0.061 176.178 176.094 0.038 0.000 1.084 19 V CA -1.030 61.280 62.300 0.016 0.000 0.963 19 V CB 1.904 33.730 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 0.311 4.661 4.350 0.000 0.000 0.241 20 E C 1.113 177.732 176.600 0.032 0.000 1.016 20 E CA 1.412 57.836 56.400 0.040 0.000 0.952 20 E CB -0.359 29.358 29.700 0.028 0.000 0.921 20 E HN 1.521 nan 8.360 nan 0.000 0.515 21 G N 3.321 112.142 108.800 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 0.533 175.448 174.900 0.025 0.000 1.370 21 G CA -0.064 45.050 45.100 0.024 0.000 0.966 21 G HN 0.754 nan 8.290 nan 0.000 0.522 22 T N 1.573 116.143 114.554 0.027 0.000 2.882 22 T HA 0.175 4.525 4.350 0.000 0.000 0.330 22 T C 0.663 175.384 174.700 0.034 0.000 1.075 22 T CA 0.780 62.895 62.100 0.025 0.000 1.129 22 T CB 0.116 68.998 68.868 0.023 0.000 1.071 22 T HN 0.965 nan 8.240 nan 0.000 0.531 23 L N 5.381 126.620 121.223 0.027 0.000 2.349 23 L HA 0.266 4.606 4.340 0.000 0.000 0.275 23 L C 1.097 178.004 176.870 0.063 0.000 1.115 23 L CA -0.810 54.056 54.840 0.042 0.000 0.820 23 L CB 0.565 42.639 42.059 0.024 0.000 1.135 23 L HN 0.933 nan 8.230 nan 0.000 0.445 24 Y N 2.873 123.150 120.300 -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 2.096 60.172 58.100 -0.041 0.000 1.125 24 Y CB -0.376 38.045 38.460 -0.066 0.000 0.969 24 Y HN 0.806 nan 8.280 nan 0.000 0.492 25 S N 0.144 115.773 115.700 -0.119 0.000 2.672 25 S HA -0.146 4.324 4.470 0.000 0.000 0.250 25 S C 1.055 175.551 174.600 -0.173 0.000 0.975 25 S CA 1.083 59.169 58.200 -0.190 0.000 0.971 25 S CB -0.738 62.435 63.200 -0.044 0.000 0.765 25 S HN 0.589 nan 8.310 nan 0.000 0.543 26 N N 0.780 119.377 118.700 -0.172 0.000 2.294 26 N HA 0.106 4.846 4.740 0.000 0.000 0.186 26 N C 1.350 176.779 175.510 -0.136 0.000 1.107 26 N CA 1.069 54.053 53.050 -0.110 0.000 0.884 26 N CB 0.850 39.301 38.487 -0.059 0.000 1.030 26 N HN 0.604 nan 8.380 nan 0.000 0.482 27 V N -1.775 117.996 119.914 -0.238 0.000 3.477 27 V HA 0.199 4.319 4.120 0.000 0.000 0.297 27 V C 2.084 177.985 176.094 -0.322 0.000 1.433 27 V CA 0.505 62.676 62.300 -0.216 0.000 1.052 27 V CB 0.020 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 1.539 116.913 115.700 -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 2.218 60.126 58.200 -0.487 0.000 1.074 28 S CB -1.027 61.941 63.200 -0.388 0.000 0.962 28 S HN 0.643 nan 8.310 nan 0.000 0.433 29 D N 1.199 121.536 120.400 -0.104 0.000 2.182 29 D HA -0.032 4.608 4.640 0.000 0.000 0.201 29 D C 1.882 178.189 176.300 0.011 0.000 0.986 29 D CA 1.079 55.069 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 -0.097 4.243 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 1.004 55.828 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 0.139 120.708 120.570 -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 1.612 62.968 61.300 0.093 0.000 1.277 31 I CB -1.779 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 0.134 119.986 119.800 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 58.457 55.803 0.067 0.000 0.886 32 Q CB -0.978 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 0.145 119.945 119.800 -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 2.297 58.052 55.803 -0.080 0.000 0.890 33 Q CB -0.875 27.711 28.738 -0.253 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 1.945 177.655 175.800 -0.149 0.000 1.159 34 F CA 2.391 60.272 58.000 -0.197 0.000 1.183 34 F CB -1.019 37.877 39.000 -0.173 0.000 0.959 34 F HN 0.248 nan 8.300 nan 0.000 0.490 35 N N 0.384 119.031 118.700 -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 -0.202 0.000 1.033 35 N CA 2.056 55.007 53.050 -0.165 0.000 0.880 35 N CB -1.095 37.393 38.487 0.001 0.000 1.069 35 N HN 0.428 nan 8.380 nan 0.000 0.461 36 Q N 1.121 120.850 119.800 -0.119 0.000 2.207 36 Q HA -0.233 4.107 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 2.065 57.804 55.803 -0.107 0.000 0.903 36 Q CB -0.503 28.193 28.738 -0.071 0.000 0.947 36 Q HN 0.550 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 1.959 178.109 176.300 -0.251 0.000 1.078 37 M CA 2.211 57.357 55.300 -0.257 0.000 1.106 37 M CB -0.325 32.066 32.600 -0.347 0.000 1.275 37 M HN 0.396 nan 8.290 nan 0.000 0.425 38 I N 0.802 121.160 120.570 -0.354 0.000 2.188 38 I HA -0.442 3.728 4.170 0.000 0.000 0.246 38 I C 2.341 178.397 176.117 -0.103 0.000 1.033 38 I CA 2.063 63.231 61.300 -0.219 0.000 1.307 38 I CB -1.015 36.831 38.000 -0.257 0.000 1.005 38 I HN 0.485 nan 8.210 nan 0.000 0.421 39 I N 0.427 120.925 120.570 -0.119 0.000 2.052 39 I HA -0.325 3.845 4.170 0.000 0.000 0.235 39 I C 2.646 178.687 176.117 -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 0.270 nan 8.210 nan 0.000 0.395 40 T N 1.051 115.495 114.554 -0.184 0.000 2.760 40 T HA -0.221 4.129 4.350 0.000 0.000 0.269 40 T C 1.807 176.272 174.700 -0.391 0.000 1.047 40 T CA 1.455 63.378 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 1.007 120.420 119.600 -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 -1.463 30.877 32.600 -0.432 0.000 1.303 41 M HN 0.116 nan 8.290 nan 0.000 0.422 42 N N 1.513 120.217 118.700 0.007 0.000 2.036 42 N HA -0.020 4.720 4.740 0.000 0.000 0.288 42 N C 1.055 176.617 175.510 0.086 0.000 1.293 42 N CA 1.549 54.697 53.050 0.162 0.000 0.808 42 N CB -0.048 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 1.179 110.069 108.800 0.151 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 -0.220 174.752 174.900 0.121 0.000 0.988 43 G CA -0.418 44.748 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 52.761 53.050 0.230 0.000 0.778 44 N CB 1.737 40.396 38.487 0.286 0.000 1.431 44 N HN 0.413 nan 8.380 nan 0.000 0.479 45 E N 0.876 121.282 120.200 0.342 0.000 2.222 45 E HA 0.512 4.862 4.350 0.000 0.000 0.267 45 E C -1.038 175.780 176.600 0.365 0.000 0.884 45 E CA -0.484 56.169 56.400 0.422 0.000 0.764 45 E CB 1.798 31.635 29.700 0.228 0.000 1.169 45 E HN 0.302 nan 8.360 nan 0.000 0.413 46 F N 0.863 121.015 119.950 0.337 0.000 2.631 46 F HA 0.425 4.952 4.527 0.000 0.000 0.328 46 F C -0.284 175.777 175.800 0.435 0.000 1.067 46 F CA -0.724 57.497 58.000 0.368 0.000 0.969 46 F CB 2.027 41.301 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 -1.753 174.446 176.000 0.331 0.000 0.989 47 Q CA -0.579 55.454 55.803 0.383 0.000 0.852 47 Q CB 2.414 31.263 28.738 0.186 0.000 1.337 47 Q HN 0.878 nan 8.270 nan 0.000 0.418 48 T N 0.041 114.808 114.554 0.356 0.000 2.916 48 T HA 0.929 5.279 4.350 0.000 0.000 0.292 48 T C 0.450 175.227 174.700 0.128 0.000 1.055 48 T CA 0.236 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 -0.017 108.815 108.800 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 -1.497 107.308 108.800 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 0.505 175.415 174.900 0.018 0.000 0.994 50 G CA 0.800 45.909 45.100 0.016 0.000 0.637 50 G HN 2.077 nan 8.290 nan 0.000 0.505 51 I N 1.062 121.641 120.570 0.016 0.000 2.460 51 I HA 0.584 4.754 4.170 0.000 0.000 0.298 51 I C 1.390 177.531 176.117 0.039 0.000 0.989 51 I CA 0.664 61.980 61.300 0.027 0.000 1.173 51 I CB 1.255 39.272 38.000 0.029 0.000 1.338 51 I HN 1.220 nan 8.210 nan 0.000 0.456 52 G N 6.385 115.215 108.800 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 0.556 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 0.657 119.423 118.700 0.110 0.000 2.484 53 N HA 0.228 4.968 4.740 0.000 0.000 0.245 53 N C -0.160 175.457 175.510 0.178 0.000 1.184 53 N CA 0.046 53.177 53.050 0.135 0.000 0.884 53 N CB 0.026 38.601 38.487 0.147 0.000 1.182 53 N HN 0.384 nan 8.380 nan 0.000 0.493 54 L N 1.460 122.728 121.223 0.074 0.000 2.265 54 L HA 0.511 4.851 4.340 0.000 0.000 0.289 54 L C -2.359 174.492 176.870 -0.033 0.000 1.033 54 L CA -1.933 52.871 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 -0.099 nan 8.230 nan 0.000 0.423 55 P HA 0.126 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 32.095 31.700 0.011 0.000 0.875 56 I N 2.448 123.011 120.570 -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 60.916 61.300 -0.007 0.000 1.197 56 I CB 0.243 38.242 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 0.427 4.767 4.340 0.000 0.000 0.291 57 R C -0.550 175.410 176.300 -0.566 0.000 1.025 57 R CA -0.689 55.196 56.100 -0.358 0.000 0.991 57 R CB 1.081 31.091 30.300 -0.483 0.000 1.053 57 R HN 0.380 nan 8.270 nan 0.000 0.479 58 N N 1.078 119.381 118.700 -0.663 0.000 2.417 58 N HA 0.439 5.179 4.740 0.000 0.000 0.300 58 N C -1.592 173.518 175.510 -0.667 0.000 1.102 58 N CA -0.392 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 0.483 121.907 121.300 0.207 0.000 2.936 59 W HA 0.579 5.239 4.660 0.000 0.000 0.338 59 W C -0.454 176.221 176.519 0.259 0.000 1.121 59 W CA -0.664 56.783 57.345 0.171 0.000 1.209 59 W CB 0.965 30.444 29.460 0.031 0.000 1.420 59 W HN 0.154 nan 8.180 nan 0.000 0.516 60 N N 0.731 119.661 118.700 0.382 0.000 2.405 60 N HA 0.606 5.346 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 0.395 0.000 0.773 60 N CB 2.257 40.885 38.487 0.233 0.000 1.490 60 N HN 0.169 nan 8.380 nan 0.000 0.486 61 F N 0.076 120.165 119.950 0.233 0.000 2.540 61 F HA 0.364 4.891 4.527 0.000 0.000 0.317 61 F C -0.300 175.673 175.800 0.287 0.000 1.104 61 F CA -0.812 57.376 58.000 0.313 0.000 0.913 61 F CB 1.740 40.814 39.000 0.123 0.000 1.170 61 F HN 0.326 nan 8.300 nan 0.000 0.450 62 D N 2.555 123.282 120.400 0.545 0.000 2.484 62 D HA 0.329 4.969 4.640 0.000 0.000 0.223 62 D C -1.859 174.485 176.300 0.074 0.000 1.350 62 D CA 0.078 54.219 54.000 0.236 0.000 0.940 62 D CB 0.092 40.909 40.800 0.029 0.000 1.525 62 D HN 0.142 nan 8.370 nan 0.000 0.504 63 F N 0.748 120.730 119.950 0.054 0.000 2.577 63 F HA 0.789 5.316 4.527 0.000 0.000 0.318 63 F C 1.251 177.063 175.800 0.019 0.000 1.065 63 F CA -0.723 57.296 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 1.134 110.034 108.800 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 -0.242 174.733 174.900 0.126 0.000 1.211 64 G CA -0.567 44.595 45.100 0.103 0.000 0.950 64 G HN 0.551 nan 8.290 nan 0.000 0.504 65 L N -1.456 119.822 121.223 0.092 0.000 2.884 65 L HA 0.595 4.935 4.340 0.000 0.000 0.199 65 L C -0.081 176.864 176.870 0.125 0.000 1.828 65 L CA -0.839 54.060 54.840 0.098 0.000 2.124 65 L CB 0.363 42.466 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 0.208 0.000 0.819 66 L CB 1.782 43.998 42.059 0.262 0.000 1.294 66 L HN 0.565 nan 8.230 nan 0.000 0.414 67 G N 0.235 109.161 108.800 0.211 0.000 2.771 67 G HA2 0.242 4.202 3.960 0.000 0.000 0.242 67 G HA3 0.242 4.202 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 45.700 45.100 0.046 0.000 0.858 67 G HN 0.775 nan 8.290 nan 0.000 0.591 68 T N -3.669 110.778 114.554 -0.178 0.000 2.986 68 T HA 0.204 4.554 4.350 0.000 0.000 0.264 68 T C 1.011 175.332 174.700 -0.632 0.000 0.964 68 T CA 0.609 62.514 62.100 -0.324 0.000 0.895 68 T CB 0.027 68.841 68.868 -0.089 0.000 1.163 68 T HN 0.509 nan 8.240 nan 0.000 0.517 69 T N 2.677 116.985 114.554 -0.410 0.000 2.788 69 T HA 0.671 5.021 4.350 0.000 0.000 0.280 69 T C -0.372 174.054 174.700 -0.457 0.000 0.984 69 T CA -0.483 61.399 62.100 -0.364 0.000 0.972 69 T CB 0.391 69.135 68.868 -0.206 0.000 1.039 69 T HN 0.485 nan 8.240 nan 0.000 0.530 70 L N 0.344 121.378 121.223 -0.315 0.000 1.541 70 L HA -0.124 4.216 4.340 0.000 0.000 0.531 70 L C 0.706 177.460 176.870 -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 41.466 42.059 -0.342 0.000 1.977 70 L HN 0.526 nan 8.230 nan 0.000 1.079 71 L N 3.102 124.269 121.223 -0.093 0.000 1.976 71 L HA 0.042 4.382 4.340 0.000 0.000 0.209 71 L C 1.035 177.907 176.870 0.004 0.000 1.071 71 L CA 2.244 57.071 54.840 -0.021 0.000 0.746 71 L CB -0.116 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 -1.805 116.879 118.700 -0.026 0.000 2.471 72 N HA 0.500 5.240 4.740 0.000 0.000 0.288 72 N C -1.365 174.114 175.510 -0.051 0.000 1.220 72 N CA -0.616 52.427 53.050 -0.012 0.000 0.893 72 N CB 1.047 39.532 38.487 -0.004 0.000 1.256 72 N HN -0.040 nan 8.380 nan 0.000 0.534 73 L N 1.104 122.316 121.223 -0.019 0.000 2.305 73 L HA 0.327 4.667 4.340 0.000 0.000 0.281 73 L C -0.152 176.731 176.870 0.021 0.000 1.085 73 L CA -0.735 54.095 54.840 -0.017 0.000 0.813 73 L CB 0.513 42.624 42.059 0.087 0.000 1.157 73 L HN 0.634 nan 8.230 nan 0.000 0.436 74 D N 2.795 123.213 120.400 0.029 0.000 2.163 74 D HA 0.256 4.896 4.640 0.000 0.000 0.248 74 D C 0.764 177.118 176.300 0.090 0.000 1.035 74 D CA -0.327 53.700 54.000 0.045 0.000 0.872 74 D CB 2.070 42.883 40.800 0.023 0.000 1.183 74 D HN 0.528 nan 8.370 nan 0.000 0.445 75 A N 3.823 126.679 122.820 0.059 0.000 1.906 75 A HA -0.423 3.897 4.320 0.000 0.000 0.222 75 A C 1.959 179.582 177.584 0.064 0.000 1.282 75 A CA 2.741 54.809 52.037 0.053 0.000 0.675 75 A CB -1.444 17.574 19.000 0.031 0.000 0.838 75 A HN 0.825 nan 8.150 nan 0.000 0.469 76 N N -1.819 116.919 118.700 0.064 0.000 2.132 76 N HA -0.260 4.480 4.740 0.000 0.000 0.191 76 N C 1.547 177.113 175.510 0.093 0.000 1.015 76 N CA 2.285 55.373 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 2.117 178.011 175.900 -0.011 0.000 1.154 77 Y CA 1.684 59.778 58.100 -0.010 0.000 1.149 77 Y CB -0.667 37.785 38.460 -0.013 0.000 0.976 77 Y HN -0.009 nan 8.280 nan 0.000 0.505 78 V N 0.432 120.341 119.914 -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 2.275 64.514 62.300 -0.102 0.000 0.998 78 V CB -0.953 30.861 31.823 -0.014 0.000 0.633 78 V HN 0.294 nan 8.190 nan 0.000 0.446 79 E N 0.906 121.074 120.200 -0.054 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 2.348 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 -2.033 112.476 114.554 -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 0.951 63.011 62.100 -0.067 0.000 1.119 80 T CB 0.149 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 1.925 124.637 122.820 -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 0.416 52.332 52.037 -0.201 0.000 0.635 81 A CB -0.485 18.285 19.000 -0.384 0.000 0.881 81 A HN 0.357 nan 8.150 nan 0.000 0.456 82 R N 0.200 120.641 120.500 -0.099 0.000 2.133 82 R HA -0.187 4.153 4.340 0.000 0.000 0.247 82 R C 2.139 178.449 176.300 0.018 0.000 1.151 82 R CA 1.532 57.605 56.100 -0.045 0.000 0.971 82 R CB -0.374 29.905 30.300 -0.035 0.000 0.866 82 R HN 0.656 nan 8.270 nan 0.000 0.447 83 N N -0.029 118.687 118.700 0.027 0.000 2.223 83 N HA -0.129 4.611 4.740 0.000 0.000 0.185 83 N C 1.046 176.649 175.510 0.155 0.000 1.016 83 N CA 1.677 54.772 53.050 0.074 0.000 0.863 83 N CB 0.061 38.575 38.487 0.046 0.000 0.983 83 N HN 0.142 nan 8.380 nan 0.000 0.429 84 T N 1.100 115.751 114.554 0.160 0.000 2.942 84 T HA 0.143 4.493 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 0.320 62.584 62.100 0.274 0.000 1.139 84 T CB 0.202 69.208 68.868 0.231 0.000 0.883 84 T HN 0.192 nan 8.240 nan 0.000 0.468 85 I N 1.581 122.215 120.570 0.107 0.000 2.142 85 I HA -0.169 4.001 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 1.184 62.535 61.300 0.086 0.000 1.343 85 I CB -0.442 37.552 38.000 -0.010 0.000 1.046 85 I HN 0.126 nan 8.210 nan 0.000 0.405 86 D N 0.185 120.696 120.400 0.185 0.000 2.239 86 D HA -0.255 4.385 4.640 0.000 0.000 0.202 86 D C 1.864 178.340 176.300 0.292 0.000 0.993 86 D CA 1.505 55.624 54.000 0.198 0.000 0.874 86 D CB -0.219 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 -0.199 120.243 120.300 0.235 0.000 2.337 87 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 87 Y C 1.787 177.760 175.900 0.121 0.000 1.123 87 Y CA 0.786 59.009 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 -1.225 118.727 119.950 0.003 0.000 2.234 88 F HA -0.117 4.410 4.527 0.000 0.000 0.296 88 F C 2.272 178.067 175.800 -0.009 0.000 1.089 88 F CA 1.146 59.111 58.000 -0.058 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 0.188 120.217 119.914 0.192 0.000 2.214 89 V HA -0.347 3.773 4.120 0.000 0.000 0.244 89 V C 2.091 178.195 176.094 0.017 0.000 1.045 89 V CA 2.276 64.629 62.300 0.088 0.000 0.993 89 V CB -0.935 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 -0.097 0.000 0.983 90 D CA 1.192 55.226 54.000 0.057 0.000 0.902 90 D CB -0.138 40.769 40.800 0.177 0.000 0.905 90 D HN 0.439 nan 8.370 nan 0.000 0.483 91 F N 0.073 119.712 119.950 -0.519 0.000 2.092 91 F HA -0.044 4.483 4.527 0.000 0.000 0.286 91 F C 2.234 177.635 175.800 -0.665 0.000 1.116 91 F CA 0.929 58.283 58.000 -1.077 0.000 1.185 91 F CB -0.838 37.481 39.000 -1.135 0.000 1.034 91 F HN -0.125 nan 8.300 nan 0.000 0.479 92 V N 1.109 120.690 119.914 -0.555 0.000 2.277 92 V HA -0.402 3.718 4.120 0.000 0.000 0.253 92 V C 2.168 178.022 176.094 -0.400 0.000 1.067 92 V CA 2.387 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 0.415 120.665 120.400 -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 1.899 55.812 54.000 -0.145 0.000 0.839 93 D CB -0.342 40.425 40.800 -0.055 0.000 0.955 93 D HN 0.389 nan 8.370 nan 0.000 0.446 94 N N -0.542 118.020 118.700 -0.231 0.000 2.289 94 N HA -0.119 4.621 4.740 0.000 0.000 0.184 94 N C 1.858 177.195 175.510 -0.288 0.000 1.016 94 N CA 0.753 53.695 53.050 -0.180 0.000 0.872 94 N CB 0.114 38.619 38.487 0.030 0.000 0.973 94 N HN 0.177 nan 8.380 nan 0.000 0.433 95 V N 0.517 120.117 119.914 -0.524 0.000 2.283 95 V HA -0.199 3.921 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 1.024 63.037 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 0.335 119.500 119.300 -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 60.857 59.018 -0.119 0.000 1.754 96 C CB -1.016 26.670 27.740 -0.091 0.000 2.044 96 C HN 0.536 nan 8.230 nan 0.000 0.449 97 M N 0.367 119.921 119.600 -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 -0.106 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 -0.187 4.453 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 55.192 54.000 -0.051 0.000 0.842 98 D CB 0.088 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 1.220 177.851 176.600 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 0.142 119.773 119.600 0.052 0.000 2.505 100 M HA 0.089 4.569 4.480 0.000 0.000 0.230 100 M C 0.846 177.221 176.300 0.125 0.000 1.153 100 M CA 0.074 55.432 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 0.717 176.888 176.094 0.128 0.000 1.363 101 V CA -0.399 61.977 62.300 0.128 0.000 1.162 101 V CB -0.052 31.828 31.823 0.095 0.000 0.947 101 V HN 0.194 nan 8.190 nan 0.000 0.454 102 R N 2.773 123.329 120.500 0.093 0.000 2.543 102 R HA 0.544 4.884 4.340 0.000 0.000 0.277 102 R C -0.415 175.927 176.300 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 0.572 120.788 120.200 0.027 0.000 2.317 103 E HA 0.422 4.772 4.350 0.000 0.000 0.270 103 E C -1.257 175.314 176.600 -0.050 0.000 0.885 103 E CA -0.981 55.394 56.400 -0.042 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 1.119 116.778 115.700 -0.068 0.000 2.736 104 S HA 0.056 4.526 4.470 0.000 0.000 0.285 104 S C 0.484 175.044 174.600 -0.068 0.000 1.163 104 S CA -0.481 57.689 58.200 -0.050 0.000 1.025 104 S CB 1.311 64.498 63.200 -0.022 0.000 1.030 104 S HN 0.546 nan 8.310 nan 0.000 0.486 105 Q N 2.796 122.557 119.800 -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 1.811 57.575 55.803 -0.066 0.000 0.859 105 Q CB -0.380 28.329 28.738 -0.049 0.000 0.920 105 Q HN 0.683 nan 8.270 nan 0.000 0.415 106 R N 1.013 121.490 120.500 -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 1.532 57.615 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 -0.173 118.517 118.700 -0.018 0.000 3.234 107 N HA 0.222 4.962 4.740 0.000 0.000 0.272 107 N C -0.304 175.205 175.510 -0.001 0.000 1.254 107 N CA 0.231 53.277 53.050 -0.008 0.000 1.087 107 N CB 0.876 39.367 38.487 0.005 0.000 1.356 107 N HN 0.496 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 1.106 176.025 174.900 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 -0.294 120.300 120.570 0.040 0.000 4.057 109 I HA 0.583 4.753 4.170 0.000 0.000 0.334 109 I C 1.179 177.391 176.117 0.157 0.000 1.308 109 I CA -0.645 60.703 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 0.864 123.753 122.820 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 50.607 52.037 0.127 0.000 0.865 110 A CB -0.253 18.791 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 -0.068 177.253 177.300 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 0.482 120.299 119.800 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 0.549 56.364 55.803 0.020 0.000 0.862 112 Q CB -1.257 27.499 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 0.064 58.267 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 1.516 55.502 54.000 -0.024 0.000 0.857 114 D CB -0.511 40.281 40.800 -0.013 0.000 0.934 114 D HN 0.608 nan 8.370 nan 0.000 0.475 115 S N 0.503 116.219 115.700 0.028 0.000 2.338 115 S HA -0.123 4.347 4.470 0.000 0.000 0.218 115 S C 1.835 176.481 174.600 0.076 0.000 1.032 115 S CA 0.504 58.775 58.200 0.117 0.000 0.999 115 S CB -0.308 62.964 63.200 0.120 0.000 0.905 115 S HN 0.172 nan 8.310 nan 0.000 0.439 116 L N 2.069 123.299 121.223 0.011 0.000 2.072 116 L HA 0.145 4.485 4.340 0.000 0.000 0.205 116 L C 1.943 178.777 176.870 -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 -0.123 120.414 120.570 -0.056 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 1.834 63.092 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 0.368 nan 8.210 nan 0.000 0.422 118 K N 0.982 121.272 120.400 -0.184 0.000 2.211 118 K HA -0.107 4.213 4.320 0.000 0.000 0.203 118 K C 2.043 178.325 176.600 -0.529 0.000 1.050 118 K CA 0.837 56.931 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 0.442 121.435 121.223 -0.384 0.000 2.131 119 L HA -0.101 4.239 4.340 0.000 0.000 0.206 119 L C 2.265 178.967 176.870 -0.280 0.000 1.087 119 L CA 1.100 55.668 54.840 -0.454 0.000 0.767 119 L CB -0.488 41.484 42.059 -0.144 0.000 0.917 119 L HN 0.205 nan 8.230 nan 0.000 0.441 120 S N 0.206 115.814 115.700 -0.152 0.000 2.500 120 S HA -0.045 4.425 4.470 0.000 0.000 0.239 120 S C 1.323 175.895 174.600 -0.046 0.000 0.989 120 S CA 0.245 58.411 58.200 -0.057 0.000 0.951 120 S CB -1.305 61.882 63.200 -0.023 0.000 0.759 120 S HN 0.359 nan 8.310 nan 0.000 0.523 121 G N 1.218 109.940 108.800 -0.130 0.000 2.562 121 G HA2 0.301 4.261 3.960 0.000 0.000 0.233 121 G HA3 0.301 4.261 3.960 0.000 0.000 0.233 121 G C 0.628 175.584 174.900 0.094 0.000 1.266 121 G CA -0.092 44.983 45.100 -0.041 0.000 0.852 121 G HN 0.266 nan 8.290 nan 0.000 0.581 122 I N 0.667 121.307 120.570 0.116 0.000 2.202 122 I HA -0.114 4.056 4.170 0.000 0.000 0.242 122 I C 2.757 178.985 176.117 0.186 0.000 1.091 122 I CA 1.706 63.084 61.300 0.130 0.000 1.368 122 I CB -0.230 37.823 38.000 0.088 0.000 1.058 122 I HN 0.730 nan 8.210 nan 0.000 0.410 123 K N -0.630 119.910 120.400 0.233 0.000 2.520 123 K HA -0.176 4.144 4.320 0.000 0.000 0.197 123 K C 1.265 177.937 176.600 0.119 0.000 1.044 123 K CA 1.584 57.974 56.287 0.171 0.000 0.938 123 K CB -0.646 31.937 32.500 0.138 0.000 0.767 123 K HN 0.314 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 1.971 177.784 175.800 0.022 0.000 1.113 124 F CA -0.280 57.730 58.000 0.017 0.000 1.319 124 F CB 0.146 39.163 39.000 0.029 0.000 1.097 124 F HN -0.152 nan 8.300 nan 0.000 0.595 125 K N 1.141 121.668 120.400 0.213 0.000 2.218 125 K HA -0.128 4.192 4.320 0.000 0.000 0.205 125 K C 1.700 178.360 176.600 0.099 0.000 1.046 125 K CA 1.085 57.456 56.287 0.140 0.000 0.933 125 K CB -0.202 32.366 32.500 0.114 0.000 0.728 125 K HN 0.062 nan 8.250 nan 0.000 0.454 126 R N -0.132 120.406 120.500 0.065 0.000 2.395 126 R HA -0.036 4.304 4.340 0.000 0.000 0.203 126 R C 0.951 177.270 176.300 0.032 0.000 1.076 126 R CA 0.792 56.912 56.100 0.034 0.000 1.059 126 R CB -0.188 30.108 30.300 -0.006 0.000 0.860 126 R HN 0.328 nan 8.270 nan 0.000 0.476 127 I N -1.133 119.469 120.570 0.054 0.000 4.181 127 I HA -0.010 4.160 4.170 0.000 0.000 0.331 127 I C 0.633 176.812 176.117 0.104 0.000 1.312 127 I CA -0.422 60.906 61.300 0.046 0.000 1.146 127 I CB -0.054 37.962 38.000 0.027 0.000 1.074 127 I HN 0.000 nan 8.210 nan 0.000 0.402 128 N N 2.603 121.387 118.700 0.140 0.000 2.265 128 N HA -0.026 4.714 4.740 0.000 0.000 0.231 128 N C -0.734 174.959 175.510 0.306 0.000 1.266 128 N CA 1.031 54.200 53.050 0.197 0.000 0.862 128 N CB 0.459 39.042 38.487 0.161 0.000 1.100 128 N HN 0.131 nan 8.380 nan 0.000 0.439 129 F N 0.709 120.719 119.950 0.100 0.000 2.780 129 F HA 0.130 4.657 4.527 0.000 0.000 0.320 129 F C -1.201 174.678 175.800 0.133 0.000 1.118 129 F CA -1.003 57.049 58.000 0.086 0.000 0.964 129 F CB 0.200 39.226 39.000 0.045 0.000 1.249 129 F HN 0.560 nan 8.300 nan 0.000 0.455 130 D N 3.686 123.616 120.400 -0.784 0.000 3.060 130 D HA -0.279 4.361 4.640 0.000 0.000 0.209 130 D C -0.648 175.687 176.300 0.059 0.000 1.232 130 D CA 1.282 54.933 54.000 -0.582 0.000 0.841 130 D CB -0.612 39.536 40.800 -1.087 0.000 0.863 130 D HN 0.709 nan 8.370 nan 0.000 0.389 131 N N 1.014 119.773 118.700 0.099 0.000 3.034 131 N HA 0.145 4.885 4.740 0.000 0.000 0.265 131 N C 0.625 176.120 175.510 -0.026 0.000 1.166 131 N CA 0.100 53.193 53.050 0.072 0.000 1.081 131 N CB 0.533 38.981 38.487 -0.065 0.000 1.378 131 N HN 0.253 nan 8.380 nan 0.000 0.520 132 S N -1.217 114.518 115.700 0.058 0.000 2.559 132 S HA 0.019 4.489 4.470 0.000 0.000 0.226 132 S C 0.753 175.373 174.600 0.032 0.000 1.000 132 S CA -0.581 57.629 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 2.440 118.184 115.700 0.073 0.000 2.437 133 S HA 0.135 4.605 4.470 0.000 0.000 0.304 133 S C 1.172 175.803 174.600 0.051 0.000 1.167 133 S CA -0.276 57.986 58.200 0.103 0.000 1.106 133 S CB -0.053 63.292 63.200 0.242 0.000 1.099 133 S HN 0.547 nan 8.310 nan 0.000 0.524 134 E N 3.789 124.027 120.200 0.063 0.000 2.435 134 E HA -0.335 4.015 4.350 0.000 0.000 0.242 134 E C 0.508 177.112 176.600 0.007 0.000 1.125 134 E CA 2.398 58.814 56.400 0.026 0.000 1.067 134 E CB -0.271 29.474 29.700 0.076 0.000 0.903 134 E HN 0.948 nan 8.360 nan 0.000 0.466 135 Y N -0.504 119.796 120.300 -0.001 0.000 2.184 135 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 135 Y C 2.211 178.157 175.900 0.077 0.000 1.129 135 Y CA 1.213 59.372 58.100 0.098 0.000 1.144 135 Y CB -0.394 38.169 38.460 0.172 0.000 0.995 135 Y HN 0.206 nan 8.280 nan 0.000 0.513 136 I N 0.323 120.932 120.570 0.065 0.000 2.315 136 I HA -0.230 3.940 4.170 0.000 0.000 0.248 136 I C 2.289 178.390 176.117 -0.028 0.000 1.117 136 I CA 1.513 62.765 61.300 -0.080 0.000 1.404 136 I CB -0.617 37.001 38.000 -0.635 0.000 1.071 136 I HN 0.269 nan 8.210 nan 0.000 0.419 137 E N 0.369 120.511 120.200 -0.097 0.000 2.086 137 E HA -0.293 4.057 4.350 0.000 0.000 0.200 137 E C 1.731 178.286 176.600 -0.076 0.000 1.012 137 E CA 1.715 58.060 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 0.588 nan 8.360 nan 0.000 0.453 138 N N -0.126 118.498 118.700 -0.126 0.000 2.409 138 N HA -0.121 4.619 4.740 0.000 0.000 0.179 138 N C 1.456 176.971 175.510 0.008 0.000 1.032 138 N CA 0.527 53.475 53.050 -0.171 0.000 0.898 138 N CB -0.259 37.913 38.487 -0.525 0.000 0.971 138 N HN 0.439 nan 8.380 nan 0.000 0.441 139 W N 2.851 124.127 121.300 -0.040 0.000 2.381 139 W HA -0.053 4.607 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 -0.451 29.031 29.460 0.037 0.000 1.133 139 W HN 0.031 nan 8.180 nan 0.000 0.521 140 N N 1.075 119.931 118.700 0.259 0.000 2.028 140 N HA -0.194 4.546 4.740 0.000 0.000 0.194 140 N C 2.005 177.511 175.510 -0.008 0.000 1.050 140 N CA 2.236 55.380 53.050 0.156 0.000 0.848 140 N CB -1.138 37.422 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 -0.216 4.124 4.340 0.000 0.000 0.217 141 L C 2.538 179.357 176.870 -0.084 0.000 1.104 141 L CA 1.170 55.976 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 0.345 nan 8.230 nan 0.000 0.439 142 Q N 0.474 120.194 119.800 -0.134 0.000 2.226 142 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 142 Q C 1.800 177.678 176.000 -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 0.417 nan 8.270 nan 0.000 0.490 143 N N 0.637 119.180 118.700 -0.262 0.000 2.272 143 N HA -0.119 4.621 4.740 0.000 0.000 0.185 143 N C 1.268 176.726 175.510 -0.087 0.000 1.014 143 N CA 1.031 53.963 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 0.180 nan 8.380 nan 0.000 0.433 144 R N 0.032 120.492 120.500 -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 55.964 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 1.355 121.815 120.500 -0.066 0.000 2.983 145 R HA -0.196 4.144 4.340 0.000 0.000 0.272 145 R C -0.666 175.604 176.300 -0.049 0.000 0.926 145 R CA 0.588 56.651 56.100 -0.061 0.000 0.667 145 R CB -1.314 28.957 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 -1.143 54.633 55.803 -0.044 0.000 0.767 146 Q CB 2.178 30.892 28.738 -0.041 0.000 1.469 146 Q HN 0.306 nan 8.270 nan 0.000 0.496 147 R N 1.600 122.077 120.500 -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 56.403 56.100 -0.031 0.000 0.922 147 R CB 0.281 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 -0.049 0.000 0.901 148 T CB 0.138 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 -0.188 108.584 108.800 -0.047 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 -1.290 173.449 174.900 -0.268 0.000 1.415 149 G CA -1.058 44.048 45.100 0.010 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 5.418 4.527 0.000 0.000 0.334 150 F C 0.594 176.493 175.800 0.164 0.000 1.107 150 F CA -1.027 57.030 58.000 0.096 0.000 0.991 150 F CB 2.000 41.072 39.000 0.120 0.000 1.400 150 F HN 0.442 nan 8.300 nan 0.000 0.503 151 T N 1.674 116.235 114.554 0.011 0.000 2.848 151 T HA 0.714 5.064 4.350 0.000 0.000 0.285 151 T C -1.703 172.829 174.700 -0.280 0.000 0.995 151 T CA -0.397 61.727 62.100 0.040 0.000 0.970 151 T CB 0.616 69.486 68.868 0.004 0.000 0.976 151 T HN 0.247 nan 8.240 nan 0.000 0.441 152 F N 1.739 121.764 119.950 0.126 0.000 2.574 152 F HA 0.374 4.901 4.527 0.000 0.000 0.313 152 F C -0.171 175.703 175.800 0.124 0.000 1.130 152 F CA -1.297 56.768 58.000 0.109 0.000 0.936 152 F CB 1.159 40.200 39.000 0.069 0.000 1.219 152 F HN 0.565 nan 8.300 nan 0.000 0.445 153 H N 3.541 122.720 119.070 0.182 0.000 2.594 153 H HA 0.416 4.972 4.556 0.000 0.000 0.304 153 H C -0.170 175.226 175.328 0.114 0.000 1.068 153 H CA -0.861 55.258 56.048 0.118 0.000 1.308 153 H CB 0.764 30.566 29.762 0.067 0.000 1.409 153 H HN 0.618 nan 8.280 nan 0.000 0.460 154 K N 4.180 124.461 120.400 -0.199 0.000 3.619 154 K HA -0.116 4.204 4.320 0.000 0.000 0.275 154 K C -2.510 174.038 176.600 -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 -0.503 176.741 177.300 -0.092 0.000 1.238 155 P CA 0.053 63.123 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 1.088 119.730 118.700 -0.097 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 -0.320 52.733 53.050 0.005 0.000 0.897 156 N CB -0.546 37.843 38.487 -0.164 0.000 1.184 156 N HN 0.213 nan 8.380 nan 0.000 0.497 157 I N 1.040 121.540 120.570 -0.118 0.000 3.265 157 I HA 0.341 4.511 4.170 0.000 0.000 0.282 157 I C -0.328 175.692 176.117 -0.161 0.000 1.207 157 I CA 0.442 61.611 61.300 -0.219 0.000 1.449 157 I CB 0.138 37.852 38.000 -0.477 0.000 1.121 157 I HN 0.131 nan 8.210 nan 0.000 0.442 158 F N 4.211 124.264 119.950 0.171 0.000 2.391 158 F HA 0.409 4.936 4.527 0.000 0.000 0.359 158 F C -1.897 173.996 175.800 0.154 0.000 1.122 158 F CA -2.560 55.525 58.000 0.142 0.000 1.120 158 F CB 0.232 39.322 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 -0.728 176.737 177.300 0.275 0.000 1.218 159 P CA -0.106 63.109 63.100 0.193 0.000 0.780 159 P CB 0.535 32.285 31.700 0.085 0.000 0.901 160 Y N 2.022 122.429 120.300 0.179 0.000 2.717 160 Y HA 0.152 4.702 4.550 0.000 0.000 0.330 160 Y C 0.356 176.366 175.900 0.184 0.000 1.217 160 Y CA 1.201 59.413 58.100 0.187 0.000 1.506 160 Y CB 0.291 38.842 38.460 0.151 0.000 1.268 160 Y HN 0.340 nan 8.280 nan 0.000 0.561 161 S N 5.106 120.574 115.700 -0.386 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.586 172.836 174.600 -0.296 0.000 1.176 161 S CA -0.178 57.931 58.200 -0.151 0.000 1.014 161 S CB 0.262 63.572 63.200 0.184 0.000 1.071 161 S HN 1.105 nan 8.310 nan 0.000 0.478 162 A N 3.352 125.956 122.820 -0.360 0.000 2.410 162 A HA 0.871 5.191 4.320 0.000 0.000 0.289 162 A C -0.116 177.234 177.584 -0.389 0.000 1.200 162 A CA -0.434 51.396 52.037 -0.347 0.000 0.751 162 A CB 1.342 20.221 19.000 -0.200 0.000 1.161 162 A HN 0.961 nan 8.150 nan 0.000 0.459 163 S N 1.060 116.198 115.700 -0.937 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.540 172.263 174.600 -1.329 0.000 1.209 163 S CA -0.261 57.393 58.200 -0.910 0.000 0.884 163 S CB 0.926 63.757 63.200 -0.615 0.000 1.244 163 S HN 1.645 nan 8.310 nan 0.000 0.540 164 F N -0.621 118.787 119.950 -0.903 0.000 2.685 164 F HA 0.848 5.375 4.527 0.000 0.000 0.315 164 F C -0.995 174.776 175.800 -0.048 0.000 1.126 164 F CA -0.637 57.058 58.000 -0.508 0.000 0.950 164 F CB 1.588 40.521 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.860 117.651 114.554 0.394 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.018 173.829 174.700 0.244 0.000 0.985 165 T CA -0.462 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 0.502 42.552 42.059 -0.014 0.000 1.202 166 L HN 0.629 nan 8.230 nan 0.000 0.433 167 N N 2.605 121.258 118.700 -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 0.657 53.658 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 1.041 121.466 120.500 -0.124 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.396 174.792 176.300 -0.186 0.000 1.046 168 R CA -0.177 55.845 56.100 -0.129 0.000 0.914 168 R CB 1.269 31.504 30.300 -0.108 0.000 1.191 168 R HN 0.073 nan 8.270 nan 0.000 0.435 169 S N 3.084 118.662 115.700 -0.204 0.000 2.625 169 S HA 0.563 5.033 4.470 0.000 0.000 0.271 169 S C -1.538 172.887 174.600 -0.292 0.000 1.161 169 S CA -0.888 57.120 58.200 -0.320 0.000 0.820 169 S CB 2.405 65.378 63.200 -0.379 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.958 118.600 119.800 -0.404 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.039 172.728 176.000 -0.389 0.000 1.007 170 Q CA -1.750 53.883 55.803 -0.283 0.000 0.801 170 Q CB 0.209 28.851 28.738 -0.160 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.227 nan 4.420 nan 0.000 0.217 171 P C 1.129 178.474 177.300 0.075 0.000 1.158 171 P CA 3.341 66.406 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 -1.772 121.071 122.820 0.039 0.000 2.121 172 A HA -0.136 4.184 4.320 0.000 0.000 0.218 172 A C 0.348 178.069 177.584 0.229 0.000 1.154 172 A CA 0.965 53.080 52.037 0.130 0.000 0.679 172 A CB -1.498 17.550 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.533 118.532 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.170 175.526 175.328 0.046 0.000 1.176 173 H CA 0.942 56.948 56.048 -0.071 0.000 1.142 173 H CB -1.188 28.556 29.762 -0.029 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.174 119.303 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.331 176.826 176.300 0.326 0.000 1.114 174 D CA 0.065 54.223 54.000 0.262 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 -1.480 173.906 175.510 -0.207 0.000 1.466 175 N CA -0.300 52.840 53.050 0.150 0.000 0.751 175 N CB 0.176 38.842 38.487 0.297 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.429 121.189 121.223 -0.772 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.129 176.839 176.870 -0.266 0.000 1.059 176 L CA -0.670 53.789 54.840 -0.634 0.000 0.801 176 L CB 1.414 42.926 42.059 -0.912 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.038 120.548 119.600 -0.150 0.000 2.322 177 M HA 0.637 5.117 4.480 0.000 0.000 0.285 177 M C -0.893 175.209 176.300 -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 2.264 110.604 108.800 -0.765 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 -1.445 172.856 174.900 -0.998 0.000 1.256 178 G CA 0.126 44.836 45.100 -0.649 0.000 0.890 178 G HN 0.919 nan 8.290 nan 0.000 0.486 179 T N -1.999 112.318 114.554 -0.396 0.000 2.896 179 T HA 0.754 5.104 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 -0.367 61.653 62.100 -0.132 0.000 1.004 179 T CB 1.859 70.785 68.868 0.097 0.000 1.159 179 T HN 1.526 nan 8.240 nan 0.000 0.499 180 M N 0.615 120.246 119.600 0.051 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.952 174.014 176.300 -0.558 0.000 1.192 180 M CA -0.859 54.228 55.300 -0.354 0.000 0.886 180 M CB 2.244 34.482 32.600 -0.603 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.949 122.940 121.300 -0.514 0.000 2.988 181 W HA 0.808 5.468 4.660 0.000 0.000 0.355 181 W C -2.825 173.770 176.519 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 30.240 29.460 -0.368 0.000 1.477 181 W HN 0.846 nan 8.180 nan 0.000 0.582 182 L N 3.373 124.879 121.223 0.472 0.000 2.491 182 L HA 0.552 4.892 4.340 0.000 0.000 0.267 182 L C -1.891 175.125 176.870 0.243 0.000 0.971 182 L CA -0.641 54.360 54.840 0.268 0.000 0.857 182 L CB 1.313 43.495 42.059 0.205 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.873 123.695 118.700 0.204 0.000 2.424 183 N HA 0.864 5.604 4.740 0.000 0.000 0.271 183 N C -1.025 174.587 175.510 0.170 0.000 0.985 183 N CA -0.259 52.854 53.050 0.106 0.000 0.921 183 N CB 2.107 40.596 38.487 0.003 0.000 1.149 183 N HN 0.769 nan 8.380 nan 0.000 0.492 184 A N 0.609 123.613 122.820 0.307 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.687 178.509 177.584 0.397 0.000 1.054 184 A CA -0.029 52.230 52.037 0.369 0.000 0.756 184 A CB 0.620 19.833 19.000 0.356 0.000 1.293 184 A HN 0.826 nan 8.150 nan 0.000 0.395 185 G N 1.881 110.902 108.800 0.368 0.000 2.601 185 G HA2 -0.184 3.776 3.960 0.000 0.000 0.306 185 G HA3 -0.184 3.776 3.960 0.000 0.000 0.306 185 G C 1.269 176.259 174.900 0.150 0.000 1.172 185 G CA 1.323 46.563 45.100 0.233 0.000 0.966 185 G HN 2.340 nan 8.290 nan 0.000 0.542 186 S N 0.359 116.150 115.700 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 1.030 59.298 58.200 0.114 0.000 0.956 186 S CB 0.880 64.107 63.200 0.044 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.653 121.123 120.200 0.449 0.000 2.256 187 E HA 0.684 5.034 4.350 0.000 0.000 0.267 187 E C -1.534 175.240 176.600 0.290 0.000 0.892 187 E CA -0.927 55.685 56.400 0.354 0.000 0.775 187 E CB 1.503 31.332 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 -0.594 60.747 61.300 0.068 0.000 1.057 188 I CB 2.103 40.087 38.000 -0.026 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.704 124.582 119.800 0.130 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.593 174.542 176.000 0.226 0.000 1.048 189 Q CA -0.643 55.243 55.803 0.139 0.000 0.792 189 Q CB 3.715 32.513 28.738 0.100 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.114 121.081 119.914 0.088 0.000 2.808 190 V HA 0.910 5.030 4.120 0.000 0.000 0.308 190 V C -1.789 174.291 176.094 -0.023 0.000 1.099 190 V CA -0.343 61.946 62.300 -0.018 0.000 0.920 190 V CB 1.913 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 4.139 126.967 122.820 0.014 0.000 2.386 191 A HA 0.962 5.282 4.320 0.000 0.000 0.311 191 A C -0.072 177.502 177.584 -0.016 0.000 1.068 191 A CA -0.143 51.925 52.037 0.052 0.000 0.743 191 A CB 1.874 20.989 19.000 0.192 0.000 1.258 191 A HN 1.656 nan 8.150 nan 0.000 0.429 192 G N 0.716 109.408 108.800 -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 -0.728 173.708 174.900 -0.772 0.000 1.194 192 G CA -0.481 43.836 45.100 -1.305 0.000 0.922 192 G HN 1.002 nan 8.290 nan 0.000 0.467 193 F N 0.536 120.265 119.950 -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 0.347 0.000 1.076 193 F CA -1.816 56.270 58.000 0.143 0.000 0.921 193 F CB 2.778 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 1.943 122.675 120.400 0.552 0.000 2.386 194 D HA 0.202 4.842 4.640 0.000 0.000 0.247 194 D C -0.131 176.416 176.300 0.411 0.000 1.336 194 D CA -0.507 53.723 54.000 0.384 0.000 0.976 194 D CB 0.445 41.383 40.800 0.231 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.510 121.909 120.300 0.165 0.000 2.256 195 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 195 Y C 2.454 178.218 175.900 -0.227 0.000 1.155 195 Y CA 1.077 59.254 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 -1.158 114.389 115.700 -0.256 0.000 2.603 196 S HA -0.094 4.376 4.470 0.000 0.000 0.220 196 S C 1.093 175.423 174.600 -0.450 0.000 0.967 196 S CA 0.189 57.895 58.200 -0.823 0.000 0.920 196 S CB -0.617 62.374 63.200 -0.349 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 1.001 120.160 119.300 -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 0.159 59.009 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 -0.848 121.889 122.820 -0.137 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.205 178.737 177.584 -0.086 0.000 1.484 198 A CA 1.434 53.408 52.037 -0.106 0.000 0.813 198 A CB -1.796 17.142 19.000 -0.103 0.000 1.009 198 A HN 1.997 nan 8.150 nan 0.000 0.545 199 I N 0.141 120.661 120.570 -0.083 0.000 2.264 199 I HA -0.171 3.999 4.170 0.000 0.000 0.248 199 I C 1.391 177.510 176.117 0.004 0.000 1.111 199 I CA 2.504 63.791 61.300 -0.023 0.000 1.382 199 I CB -0.220 37.794 38.000 0.024 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.530 119.231 118.700 0.002 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.033 175.530 175.510 -0.021 0.000 1.151 200 N CA 0.395 53.448 53.050 0.005 0.000 0.867 200 N CB 0.356 38.859 38.487 0.026 0.000 1.043 200 N HN 0.299 nan 8.380 nan 0.000 0.516 201 A N 2.083 124.878 122.820 -0.042 0.000 2.316 201 A HA 0.456 4.776 4.320 0.000 0.000 0.284 201 A C -2.164 175.386 177.584 -0.057 0.000 1.115 201 A CA -1.263 50.736 52.037 -0.063 0.000 0.812 201 A CB 0.176 19.120 19.000 -0.094 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.180 nan 4.420 nan 0.000 0.263 202 P C 0.453 177.721 177.300 -0.053 0.000 1.195 202 P CA 1.457 64.526 63.100 -0.052 0.000 0.762 202 P CB 0.919 32.584 31.700 -0.058 0.000 0.799 203 A N 3.923 126.719 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.816 178.377 177.584 -0.040 0.000 1.351 203 A CA 1.213 53.229 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.009 19.000 -0.037 0.000 1.076 203 A HN 0.711 nan 8.150 nan 0.000 0.729 204 N N -1.798 116.875 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.159 175.312 175.510 -0.066 0.000 1.072 204 N CA 1.347 54.365 53.050 -0.054 0.000 0.710 204 N CB -1.105 37.356 38.487 -0.043 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.070 114.577 114.554 -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 -0.154 0.000 1.000 205 T CA -0.555 61.489 62.100 -0.092 0.000 0.978 205 T CB 2.102 70.926 68.868 -0.073 0.000 0.997 205 T HN 0.076 nan 8.240 nan 0.000 0.443 206 Q N 2.588 122.261 119.800 -0.212 0.000 2.322 206 Q HA 0.513 4.853 4.340 0.000 0.000 0.265 206 Q C -0.680 174.948 176.000 -0.620 0.000 0.985 206 Q CA -0.676 54.880 55.803 -0.410 0.000 0.849 206 Q CB 1.491 29.963 28.738 -0.444 0.000 1.274 206 Q HN 0.556 nan 8.270 nan 0.000 0.449 207 Q N 3.080 122.511 119.800 -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 -0.909 0.000 0.914 207 Q CA 0.152 55.611 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 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.873 120.528 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.224 175.181 175.800 -0.658 0.000 1.069 208 F CA -0.864 56.719 58.000 -0.695 0.000 0.953 208 F CB 2.307 40.576 39.000 -1.218 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.515 120.594 120.200 -0.202 0.000 2.363 209 E HA 0.309 4.659 4.350 0.000 0.000 0.281 209 E C -2.222 174.433 176.600 0.092 0.000 0.953 209 E CA -0.754 55.608 56.400 -0.064 0.000 0.778 209 E CB 1.968 31.618 29.700 -0.082 0.000 1.220 209 E HN 0.725 nan 8.360 nan 0.000 0.431 210 H N 3.598 122.683 119.070 0.025 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.529 173.724 175.328 -0.124 0.000 1.004 210 H CA -0.325 55.683 56.048 -0.067 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 -0.550 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.735 175.037 176.117 -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 39.805 38.000 -0.260 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.767 125.449 119.914 -0.387 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.499 175.554 176.094 -0.068 0.000 1.027 212 V CA -0.698 61.418 62.300 -0.307 0.000 0.855 212 V CB 1.636 33.224 31.823 -0.392 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.746 124.527 119.800 -0.031 0.000 2.340 213 Q HA 0.564 4.904 4.340 0.000 0.000 0.259 213 Q C -0.812 175.261 176.000 0.123 0.000 0.964 213 Q CA -0.448 55.383 55.803 0.047 0.000 0.900 213 Q CB 1.919 30.657 28.738 0.001 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.292 123.618 121.223 0.171 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.377 178.291 176.870 0.072 0.000 1.158 214 L CA -0.446 54.487 54.840 0.155 0.000 0.819 214 L CB 0.373 42.489 42.059 0.095 0.000 1.112 214 L HN 0.570 nan 8.230 nan 0.000 0.458 215 R N 1.135 121.673 120.500 0.063 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.158 176.482 176.300 0.040 0.000 1.011 215 R CA 0.384 56.518 56.100 0.057 0.000 1.007 215 R CB -0.105 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 -0.169 120.337 120.500 0.009 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.842 175.394 176.300 -0.107 0.000 0.998 216 R CA -1.013 55.066 56.100 -0.034 0.000 0.900 216 R CB 1.940 32.238 30.300 -0.003 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.450 123.289 119.914 -0.125 0.000 2.715 217 V HA 0.245 4.365 4.120 0.000 0.000 0.299 217 V C 0.496 176.422 176.094 -0.279 0.000 1.054 217 V CA -0.051 62.125 62.300 -0.207 0.000 1.077 217 V CB 0.813 32.558 31.823 -0.129 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.863 125.774 121.223 -0.520 0.000 2.329 218 L HA 0.653 4.993 4.340 0.000 0.000 0.279 218 L C 0.224 176.893 176.870 -0.335 0.000 1.014 218 L CA -0.351 54.223 54.840 -0.443 0.000 0.814 218 L CB 2.243 43.977 42.059 -0.542 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.025 111.468 114.554 -0.102 0.000 2.930 219 T HA 0.408 4.758 4.350 0.000 0.000 0.290 219 T C 0.367 175.106 174.700 0.066 0.000 1.052 219 T CA 0.025 62.129 62.100 0.008 0.000 1.017 219 T CB 1.657 70.536 68.868 0.017 0.000 1.137 219 T HN 0.775 nan 8.240 nan 0.000 0.511 220 T N -1.733 112.871 114.554 0.084 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.345 175.100 174.700 0.092 0.000 0.759 220 T CA 0.313 62.460 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 1.775 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 0.588 4.908 4.320 0.000 0.000 0.276 221 A C 0.684 178.294 177.584 0.043 0.000 1.153 221 A CA -0.260 51.854 52.037 0.128 0.000 0.813 221 A CB 0.585 19.749 19.000 0.274 0.000 1.081 221 A HN 0.622 nan 8.150 nan 0.000 0.507 222 T N 3.695 118.283 114.554 0.056 0.000 2.733 222 T HA 0.544 4.894 4.350 0.000 0.000 0.294 222 T C -0.212 174.510 174.700 0.036 0.000 0.956 222 T CA 0.283 62.399 62.100 0.026 0.000 0.987 222 T CB -0.036 68.860 68.868 0.047 0.000 0.920 222 T HN 0.451 nan 8.240 nan 0.000 0.470 223 I N 2.288 122.852 120.570 -0.010 0.000 2.608 223 I HA 0.349 4.519 4.170 0.000 0.000 0.295 223 I C 0.128 176.260 176.117 0.025 0.000 1.049 223 I CA -0.807 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 6.499 121.094 114.554 0.069 0.000 2.767 224 T HA 0.451 4.801 4.350 0.000 0.000 0.284 224 T C -0.635 174.123 174.700 0.096 0.000 0.973 224 T CA -0.358 61.783 62.100 0.068 0.000 0.996 224 T CB 0.951 69.864 68.868 0.075 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.542 126.830 121.223 0.108 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.534 175.479 176.870 0.240 0.000 0.996 225 L CA -0.744 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 6.239 127.555 121.223 0.156 0.000 2.388 226 L HA 0.639 4.979 4.340 0.000 0.000 0.264 226 L C -2.371 174.363 176.870 -0.226 0.000 0.998 226 L CA -1.719 53.117 54.840 -0.007 0.000 0.817 226 L CB 2.851 44.889 42.059 -0.035 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.246 nan 4.420 nan 0.000 0.276 227 P C -1.392 175.723 177.300 -0.308 0.000 1.244 227 P CA 0.020 62.729 63.100 -0.652 0.000 0.801 227 P CB 0.842 31.931 31.700 -1.019 0.000 1.006 228 D N -1.698 118.574 120.400 -0.213 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.850 175.399 176.300 -0.086 0.000 3.140 228 D CA 0.643 54.571 54.000 -0.121 0.000 2.729 228 D CB -1.170 39.572 40.800 -0.098 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.069 124.868 122.820 -0.035 0.000 2.536 229 A HA 0.462 4.782 4.320 0.000 0.000 0.329 229 A C 1.140 178.698 177.584 -0.044 0.000 1.321 229 A CA -0.474 51.559 52.037 -0.007 0.000 0.804 229 A CB 0.422 19.506 19.000 0.141 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.101 121.265 120.200 -0.060 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.908 178.462 176.600 -0.076 0.000 0.998 230 E CA 1.436 57.817 56.400 -0.031 0.000 0.806 230 E CB 0.001 29.702 29.700 0.001 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.292 120.634 120.500 -0.263 0.000 2.159 231 R HA -0.119 4.221 4.340 0.000 0.000 0.237 231 R C 0.599 176.291 176.300 -1.012 0.000 1.131 231 R CA 1.093 56.877 56.100 -0.527 0.000 0.982 231 R CB 0.017 29.812 30.300 -0.841 0.000 0.868 231 R HN 0.138 nan 8.270 nan 0.000 0.453 232 F N -0.865 118.930 119.950 -0.259 0.000 2.855 232 F HA 0.296 4.823 4.527 0.000 0.000 0.317 232 F C 0.666 176.328 175.800 -0.229 0.000 1.169 232 F CA -0.576 57.257 58.000 -0.278 0.000 1.299 232 F CB 1.374 40.353 39.000 -0.035 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.063 115.606 115.700 -0.262 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.134 174.404 174.600 -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 63.055 63.200 -0.004 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.147 120.054 119.950 -0.071 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.342 172.368 175.800 -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 38.481 39.000 -0.060 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.276 nan 4.420 nan 0.000 0.264 235 P C -1.078 176.322 177.300 0.167 0.000 1.193 235 P CA 0.010 63.120 63.100 0.017 0.000 0.763 235 P CB 0.509 32.282 31.700 0.121 0.000 0.810 236 R N 1.463 122.018 120.500 0.091 0.000 2.740 236 R HA 0.638 4.978 4.340 0.000 0.000 0.273 236 R C -1.451 174.888 176.300 0.065 0.000 0.998 236 R CA -1.108 55.049 56.100 0.096 0.000 0.900 236 R CB 2.084 32.394 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.079 123.988 119.914 -0.008 0.000 2.378 237 V HA 0.478 4.598 4.120 0.000 0.000 0.288 237 V C -0.315 175.611 176.094 -0.278 0.000 1.016 237 V CA -0.449 61.798 62.300 -0.088 0.000 0.840 237 V CB 1.357 33.173 31.823 -0.012 0.000 0.994 237 V HN 0.533 nan 8.190 nan 0.000 0.431 238 I N 2.995 123.195 120.570 -0.617 0.000 2.693 238 I HA 0.455 4.625 4.170 0.000 0.000 0.303 238 I C 0.476 176.281 176.117 -0.520 0.000 1.025 238 I CA -0.517 60.335 61.300 -0.747 0.000 1.086 238 I CB 2.425 39.529 38.000 -1.494 0.000 1.268 238 I HN 0.412 nan 8.210 nan 0.000 0.440 239 T N 2.850 117.315 114.554 -0.148 0.000 2.913 239 T HA 0.187 4.537 4.350 0.000 0.000 0.297 239 T C 0.339 175.246 174.700 0.345 0.000 1.029 239 T CA -0.597 61.546 62.100 0.073 0.000 1.104 239 T CB 0.708 69.644 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 0.379 4.849 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 -0.456 57.991 58.200 0.412 0.000 1.005 240 S CB 0.514 63.814 63.200 0.168 0.000 0.909 240 S HN 0.799 nan 8.310 nan 0.000 0.555 241 A N 1.343 124.425 122.820 0.436 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.722 179.372 177.584 0.110 0.000 1.177 241 A CA 1.889 54.042 52.037 0.195 0.000 0.636 241 A CB -1.116 17.951 19.000 0.112 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.249 118.225 120.400 0.125 0.000 2.340 242 D HA 0.252 4.892 4.640 0.000 0.000 0.220 242 D C 1.214 177.565 176.300 0.083 0.000 1.039 242 D CA 0.945 54.996 54.000 0.085 0.000 0.866 242 D CB -0.728 40.119 40.800 0.078 0.000 0.913 242 D HN 0.830 nan 8.370 nan 0.000 0.523 243 G N 0.111 108.976 108.800 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 -1.559 121.311 122.820 0.082 0.000 2.067 244 A HA 0.547 4.867 4.320 0.000 0.000 0.217 244 A C 1.366 178.990 177.584 0.067 0.000 1.156 244 A CA 2.538 54.617 52.037 0.070 0.000 0.683 244 A CB 0.103 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 -2.374 112.224 114.554 0.073 0.000 2.648 245 T HA 0.522 4.872 4.350 0.000 0.000 0.304 245 T C -1.267 173.462 174.700 0.048 0.000 1.312 245 T CA 0.274 62.408 62.100 0.056 0.000 1.023 245 T CB 1.216 70.121 68.868 0.062 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.595 115.166 114.554 0.029 0.000 2.893 246 T HA 0.752 5.102 4.350 0.000 0.000 0.293 246 T C -0.884 173.845 174.700 0.049 0.000 1.027 246 T CA -0.897 61.206 62.100 0.006 0.000 0.988 246 T CB 1.196 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 1.795 122.991 121.300 -0.173 0.000 2.655 247 W HA 0.695 5.355 4.660 0.000 0.000 0.358 247 W C -1.728 174.854 176.519 0.105 0.000 1.100 247 W CA -1.802 55.489 57.345 -0.091 0.000 1.195 247 W CB 0.546 29.863 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.557 123.033 120.300 0.292 0.000 2.341 248 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 248 Y C -1.767 174.388 175.900 0.425 0.000 1.014 248 Y CA -2.669 55.558 58.100 0.212 0.000 1.111 248 Y CB 0.976 39.555 38.460 0.197 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.086 126.830 119.950 -0.343 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.061 174.360 175.800 -0.631 0.000 1.125 249 F CA -1.294 56.512 58.000 -0.322 0.000 0.989 249 F CB 0.933 39.725 39.000 -0.347 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.720 125.942 118.700 -0.797 0.000 2.844 250 N HA 0.419 5.159 4.740 0.000 0.000 0.268 250 N C -3.083 171.929 175.510 -0.831 0.000 1.574 250 N CA -2.250 50.234 53.050 -0.942 0.000 0.838 250 N CB 0.941 38.792 38.487 -1.059 0.000 1.177 250 N HN 0.123 nan 8.380 nan 0.000 0.495 251 P HA 0.084 nan 4.420 nan 0.000 0.272 251 P C -0.858 176.283 177.300 -0.265 0.000 1.223 251 P CA -0.292 62.426 63.100 -0.637 0.000 0.784 251 P CB 1.438 32.711 31.700 -0.712 0.000 0.923 252 V N 4.232 124.095 119.914 -0.084 0.000 2.577 252 V HA 0.398 4.518 4.120 0.000 0.000 0.303 252 V C -0.937 175.203 176.094 0.078 0.000 1.042 252 V CA -0.949 61.366 62.300 0.024 0.000 0.872 252 V CB 1.335 33.214 31.823 0.093 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.264 127.867 120.570 0.055 0.000 2.385 253 I HA 0.504 4.674 4.170 0.000 0.000 0.294 253 I C -0.235 175.926 176.117 0.073 0.000 0.988 253 I CA -0.325 61.013 61.300 0.063 0.000 1.265 253 I CB 1.343 39.361 38.000 0.031 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.451 126.722 121.223 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 54.099 54.840 0.070 0.000 0.820 254 L CB 1.290 43.391 42.059 0.069 0.000 1.334 254 L HN 0.550 nan 8.230 nan 0.000 0.427 255 R N 1.065 121.596 120.500 0.051 0.000 2.491 255 R HA 0.369 4.709 4.340 0.000 0.000 0.283 255 R C -2.442 173.915 176.300 0.094 0.000 1.072 255 R CA -1.258 54.868 56.100 0.044 0.000 1.048 255 R CB -0.478 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 63.028 63.100 0.206 0.000 0.768 256 P CB 0.813 32.615 31.700 0.169 0.000 0.848 257 N N 3.393 122.228 118.700 0.226 0.000 2.473 257 N HA 0.123 4.863 4.740 0.000 0.000 0.291 257 N C 0.026 175.639 175.510 0.172 0.000 1.083 257 N CA -0.261 52.891 53.050 0.171 0.000 0.951 257 N CB 0.041 38.599 38.487 0.119 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.985 119.764 118.700 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 -1.255 37.270 38.487 0.063 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.591 120.605 119.914 0.166 0.000 2.585 259 V HA 0.035 4.155 4.120 0.000 0.000 0.296 259 V C 0.855 177.004 176.094 0.093 0.000 1.035 259 V CA 0.550 62.964 62.300 0.189 0.000 1.084 259 V CB 0.918 32.880 31.823 0.232 0.000 0.953 259 V HN 0.162 nan 8.190 nan 0.000 0.483 260 E N 5.029 125.293 120.200 0.106 0.000 2.274 260 E HA 0.446 4.796 4.350 0.000 0.000 0.269 260 E C -1.419 175.205 176.600 0.041 0.000 0.891 260 E CA -0.700 55.732 56.400 0.054 0.000 0.784 260 E CB 2.114 31.832 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 0.023 176.053 176.117 -0.145 0.000 0.989 261 I CA -0.540 60.715 61.300 -0.075 0.000 1.188 261 I CB 1.235 39.213 38.000 -0.038 0.000 1.342 261 I HN 0.506 nan 8.210 nan 0.000 0.457 262 E N 5.456 125.482 120.200 -0.291 0.000 2.210 262 E HA 0.504 4.854 4.350 0.000 0.000 0.266 262 E C -1.528 174.803 176.600 -0.447 0.000 0.883 262 E CA -0.498 55.761 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 0.274 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 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.467 175.367 175.800 0.055 0.000 1.117 263 F CA -0.730 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 4.098 125.452 121.223 0.217 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.270 264 L C -0.970 176.029 176.870 0.215 0.000 1.018 264 L CA -0.889 54.053 54.840 0.169 0.000 0.811 264 L CB 1.641 43.748 42.059 0.080 0.000 1.271 264 L HN 0.429 nan 8.230 nan 0.000 0.443 265 L N 2.802 124.112 121.223 0.144 0.000 2.404 265 L HA 0.535 4.875 4.340 0.000 0.000 0.272 265 L C -0.441 176.468 176.870 0.064 0.000 0.980 265 L CA -0.032 54.876 54.840 0.113 0.000 0.836 265 L CB 0.970 43.094 42.059 0.108 0.000 1.238 265 L HN 0.603 nan 8.230 nan 0.000 0.408 266 N N 4.250 122.978 118.700 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 1.339 54.404 53.050 0.025 0.000 0.714 266 N CB -1.246 37.251 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 -0.141 174.768 174.900 0.016 0.000 0.988 267 G CA 0.492 45.600 45.100 0.013 0.000 0.625 267 G HN 0.439 nan 8.290 nan 0.000 0.527 268 Q N 0.189 120.006 119.800 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 -0.618 55.200 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 3.533 124.118 120.570 0.026 0.000 2.517 269 I HA -0.074 4.096 4.170 0.000 0.000 0.285 269 I C 1.044 177.187 176.117 0.043 0.000 1.106 269 I CA -0.026 61.292 61.300 0.030 0.000 1.402 269 I CB 0.448 38.447 38.000 -0.001 0.000 1.399 269 I HN 0.509 nan 8.210 nan 0.000 0.535 270 I N 4.951 125.572 120.570 0.085 0.000 2.810 270 I HA 0.110 4.280 4.170 0.000 0.000 0.262 270 I C 0.429 176.578 176.117 0.054 0.000 1.131 270 I CA 0.667 62.017 61.300 0.084 0.000 1.453 270 I CB -0.610 37.475 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 -0.717 174.772 175.510 -0.035 0.000 1.083 271 N CA -0.199 52.845 53.050 -0.009 0.000 0.801 271 N CB 2.650 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 1.010 115.368 114.554 -0.326 0.000 2.952 272 T HA 0.553 4.903 4.350 0.000 0.000 0.305 272 T C -1.997 172.379 174.700 -0.540 0.000 1.064 272 T CA -0.374 61.571 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 2.469 122.791 120.300 0.038 0.000 2.373 273 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 273 Y C -0.059 175.814 175.900 -0.046 0.000 0.979 273 Y CA -1.020 57.081 58.100 0.002 0.000 1.080 273 Y CB 2.290 40.765 38.460 0.026 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.307 122.146 119.800 0.065 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.123 176.079 176.000 -0.074 0.000 0.993 274 Q CA 0.109 55.911 55.803 -0.002 0.000 0.854 274 Q CB 1.531 30.266 28.738 -0.006 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.149 125.869 122.820 -0.168 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.114 177.298 177.584 -0.667 0.000 1.495 275 A CA 1.325 53.116 52.037 -0.411 0.000 0.787 275 A CB -1.364 17.549 19.000 -0.145 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.345 119.820 120.500 -0.558 0.000 2.215 276 R HA 0.621 4.961 4.340 0.000 0.000 0.337 276 R C -0.679 175.316 176.300 -0.508 0.000 1.010 276 R CA -0.448 55.406 56.100 -0.410 0.000 0.871 276 R CB 0.188 30.413 30.300 -0.124 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.110 123.066 119.950 0.010 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.419 177.209 175.800 -0.016 0.000 1.090 277 F CA 0.501 58.499 58.000 -0.003 0.000 1.065 277 F CB 2.045 41.049 39.000 0.007 0.000 1.184 277 F HN 0.800 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 -1.052 173.860 174.900 0.021 0.000 1.220 278 G CA -0.918 44.229 45.100 0.077 0.000 1.187 278 G HN 0.615 nan 8.290 nan 0.000 0.544 279 T N 1.874 116.420 114.554 -0.013 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.419 175.044 174.700 -0.125 0.000 0.957 279 T CA 0.482 62.556 62.100 -0.044 0.000 1.002 279 T CB 0.462 69.321 68.868 -0.016 0.000 0.919 279 T HN 1.078 nan 8.240 nan 0.000 0.468 280 I N 0.330 120.777 120.570 -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 -1.489 59.567 61.300 -0.406 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 3.608 124.058 120.570 -0.201 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.266 176.297 176.117 -0.143 0.000 0.987 281 I CA -0.617 60.619 61.300 -0.106 0.000 1.185 281 I CB 1.462 39.459 38.000 -0.005 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.968 129.601 122.820 -0.312 0.000 2.293 282 A HA 0.490 4.810 4.320 0.000 0.000 0.312 282 A C 1.002 178.570 177.584 -0.026 0.000 1.309 282 A CA -0.732 51.006 52.037 -0.498 0.000 0.839 282 A CB 0.474 18.579 19.000 -1.492 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.814 122.349 120.500 0.057 0.000 2.240 283 R HA 0.128 4.468 4.340 0.000 0.000 0.203 283 R C 0.137 176.529 176.300 0.153 0.000 1.011 283 R CA 1.178 57.340 56.100 0.103 0.000 1.007 283 R CB 0.143 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 -0.067 118.786 118.700 0.255 0.000 3.063 284 N HA 0.184 4.924 4.740 0.000 0.000 0.242 284 N C -1.832 173.866 175.510 0.312 0.000 1.146 284 N CA -0.761 52.399 53.050 0.183 0.000 0.974 284 N CB 0.953 39.502 38.487 0.103 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.470 121.472 119.950 0.088 0.000 2.678 285 F HA 0.503 5.030 4.527 0.000 0.000 0.308 285 F C -0.878 174.992 175.800 0.117 0.000 1.118 285 F CA -0.827 57.254 58.000 0.135 0.000 0.959 285 F CB 1.050 40.207 39.000 0.261 0.000 1.305 285 F HN 0.143 nan 8.300 nan 0.000 0.443 286 D N -1.105 119.382 120.400 0.146 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.308 176.106 176.300 0.189 0.000 1.159 286 D CA -0.041 53.991 54.000 0.054 0.000 0.828 286 D CB 0.904 41.718 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 -0.836 174.020 174.700 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 70.878 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 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.071 175.935 176.117 -0.185 0.000 1.014 288 I CA -0.883 60.333 61.300 -0.141 0.000 1.093 288 I CB 2.029 39.968 38.000 -0.101 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.551 126.905 120.500 -0.243 0.000 2.476 289 R HA 0.612 4.952 4.340 0.000 0.000 0.305 289 R C -2.071 174.157 176.300 -0.120 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.157 0.000 0.867 289 R CB 1.352 31.580 30.300 -0.120 0.000 1.176 289 R HN 0.494 nan 8.270 nan 0.000 0.447 290 L N 2.896 124.116 121.223 -0.005 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.398 176.634 176.870 0.269 0.000 1.022 290 L CA -0.196 54.720 54.840 0.127 0.000 0.814 290 L CB 1.985 44.155 42.059 0.186 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.638 119.483 115.700 0.242 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.763 174.041 174.600 0.340 0.000 1.091 291 S CA -0.555 57.751 58.200 0.176 0.000 1.057 291 S CB 1.147 64.373 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 0.724 5.251 4.527 0.000 0.000 0.309 292 F C -1.055 174.870 175.800 0.208 0.000 1.129 292 F CA -1.208 56.884 58.000 0.154 0.000 0.948 292 F CB 1.157 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 1.461 121.424 119.800 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 -1.345 54.549 55.803 0.152 0.000 0.806 293 Q CB 3.353 32.110 28.738 0.032 0.000 1.419 293 Q HN 0.758 nan 8.270 nan 0.000 0.427 294 L N 1.517 122.871 121.223 0.217 0.000 2.305 294 L HA 0.597 4.937 4.340 0.000 0.000 0.284 294 L C -1.349 175.554 176.870 0.056 0.000 1.013 294 L CA -0.149 54.815 54.840 0.207 0.000 0.819 294 L CB 1.354 43.598 42.059 0.309 0.000 1.227 294 L HN 0.727 nan 8.230 nan 0.000 0.417 295 M N 5.361 124.982 119.600 0.036 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.409 175.863 176.300 -0.046 0.000 1.004 295 M CA -0.716 54.578 55.300 -0.010 0.000 0.941 295 M CB 1.151 33.756 32.600 0.008 0.000 1.579 295 M HN 0.801 nan 8.290 nan 0.000 0.427 296 R N 5.843 126.293 120.500 -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 -0.903 55.117 56.100 -0.134 0.000 1.056 296 R CB 0.144 30.369 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 -2.035 175.269 177.300 0.008 0.000 1.199 297 P CA -0.896 62.200 63.100 -0.007 0.000 0.763 297 P CB 0.641 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 -0.171 177.144 177.300 0.026 0.000 1.150 298 P CA 1.376 64.485 63.100 0.015 0.000 0.800 298 P CB 0.509 32.217 31.700 0.012 0.000 0.787 299 N N 0.303 119.022 118.700 0.032 0.000 2.346 299 N HA 0.398 5.138 4.740 0.000 0.000 0.289 299 N C -0.526 175.013 175.510 0.047 0.000 1.027 299 N CA -0.279 52.792 53.050 0.036 0.000 0.864 299 N CB 1.896 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 0.957 120.589 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.365 176.690 176.300 0.043 0.000 1.065 300 M CA -0.824 54.515 55.300 0.064 0.000 0.916 300 M CB 2.225 34.886 32.600 0.101 0.000 1.630 300 M HN 0.436 nan 8.290 nan 0.000 0.442 301 T N -0.724 113.849 114.554 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 -1.196 60.913 62.100 0.015 0.000 1.044 301 T CB 0.289 69.160 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 1.759 179.037 177.300 -0.037 0.000 1.157 302 P CA 1.819 64.912 63.100 -0.011 0.000 0.880 302 P CB -0.380 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 -0.178 4.142 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 1.996 53.981 52.037 -0.085 0.000 0.631 303 A CB -1.657 17.299 19.000 -0.073 0.000 0.814 303 A HN 0.066 nan 8.150 nan 0.000 0.446 304 V N -0.463 119.401 119.914 -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 1.625 63.873 62.300 -0.087 0.000 1.029 304 V CB -1.250 30.601 31.823 0.047 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.378 123.193 122.820 -0.008 0.000 1.948 305 A HA -0.216 4.104 4.320 0.000 0.000 0.220 305 A C 2.369 179.934 177.584 -0.031 0.000 1.177 305 A CA 2.262 54.321 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 -0.624 122.137 122.820 -0.099 0.000 2.070 306 A HA 0.052 4.372 4.320 0.000 0.000 0.220 306 A C 2.025 179.486 177.584 -0.206 0.000 1.159 306 A CA 1.384 53.353 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 -2.402 118.539 121.223 -0.470 0.000 2.270 307 L HA 0.107 4.447 4.340 0.000 0.000 0.210 307 L C 0.058 176.553 176.870 -0.624 0.000 1.104 307 L CA 0.358 54.737 54.840 -0.769 0.000 0.804 307 L CB -0.104 41.100 42.059 -1.425 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.482 121.470 119.950 0.063 0.000 2.371 308 F HA 0.359 4.886 4.527 0.000 0.000 0.343 308 F C -1.948 173.923 175.800 0.120 0.000 1.150 308 F CA -2.258 55.793 58.000 0.085 0.000 1.220 308 F CB 0.203 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 -0.193 63.070 63.100 0.272 0.000 0.795 309 P CB 1.312 33.164 31.700 0.252 0.000 1.038 310 N N -0.799 118.041 118.700 0.233 0.000 2.457 310 N HA 0.120 4.860 4.740 0.000 0.000 0.180 310 N C 0.478 176.142 175.510 0.257 0.000 1.050 310 N CA 0.369 53.551 53.050 0.220 0.000 0.906 310 N CB 0.042 38.610 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.018 122.965 122.820 0.212 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.702 176.780 177.584 -0.170 0.000 1.098 311 A CA -0.754 51.317 52.037 0.056 0.000 0.737 311 A CB 1.197 20.206 19.000 0.015 0.000 1.312 311 A HN 0.034 nan 8.150 nan 0.000 0.414 312 Q N 1.261 120.722 119.800 -0.566 0.000 2.524 312 Q HA 0.289 4.629 4.340 0.000 0.000 0.246 312 Q C -1.864 173.972 176.000 -0.272 0.000 1.063 312 Q CA -1.153 54.177 55.803 -0.787 0.000 0.945 312 Q CB -0.019 28.314 28.738 -0.675 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.037 nan 4.420 nan 0.000 0.271 313 P C -1.236 176.066 177.300 0.005 0.000 1.216 313 P CA 0.356 63.385 63.100 -0.118 0.000 0.771 313 P CB 0.322 32.029 31.700 0.011 0.000 0.864 314 F N 1.517 121.590 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.576 177.510 175.800 0.223 0.000 1.122 314 F CA -0.404 57.745 58.000 0.249 0.000 1.139 314 F CB 1.083 40.287 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.472 121.800 120.200 0.213 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 -0.768 0.000 0.995 315 E CA 0.270 56.569 56.400 -0.168 0.000 0.915 315 E CB 0.480 30.073 29.700 -0.177 0.000 0.930 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.476 119.376 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.848 174.356 175.328 -0.206 0.000 1.019 316 H CA -0.436 55.379 56.048 -0.387 0.000 1.213 316 H CB 0.774 30.371 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.221 120.222 119.070 -0.114 0.000 2.641 317 H HA 0.371 4.927 4.556 0.000 0.000 0.295 317 H C 0.247 175.644 175.328 0.115 0.000 1.070 317 H CA -0.831 55.153 56.048 -0.108 0.000 1.257 317 H CB 0.877 30.319 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 0.178 4.498 4.320 0.000 0.000 0.245 318 A C 0.149 177.908 177.584 0.290 0.000 1.056 318 A CA 0.290 52.467 52.037 0.234 0.000 0.757 318 A CB -0.089 18.921 19.000 0.016 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 -0.386 174.419 174.700 0.174 0.000 1.031 319 T CA -0.178 62.078 62.100 0.261 0.000 0.993 319 T CB 1.442 70.491 68.868 0.303 0.000 1.045 319 T HN 1.354 nan 8.240 nan 0.000 0.454 320 V N 0.032 120.041 119.914 0.159 0.000 2.823 320 V HA 1.106 5.226 4.120 0.000 0.000 0.312 320 V C -0.027 176.098 176.094 0.052 0.000 1.072 320 V CA -0.598 61.789 62.300 0.144 0.000 0.937 320 V CB 1.601 33.593 31.823 0.282 0.000 1.013 320 V HN 1.128 nan 8.190 nan 0.000 0.430 321 G N 1.952 110.690 108.800 -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 -0.532 120.460 121.223 -0.384 0.000 2.424 322 L HA 0.706 5.046 4.340 0.000 0.000 0.258 322 L C -0.668 176.137 176.870 -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 -0.284 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.666 117.198 114.554 -0.037 0.000 2.879 323 T HA 0.600 4.950 4.350 0.000 0.000 0.290 323 T C -1.141 173.597 174.700 0.064 0.000 0.993 323 T CA -0.342 61.767 62.100 0.015 0.000 0.975 323 T CB 1.774 70.645 68.868 0.006 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.924 125.205 121.223 0.096 0.000 2.409 324 L HA 0.706 5.046 4.340 0.000 0.000 0.272 324 L C -1.027 175.952 176.870 0.180 0.000 0.980 324 L CA -0.669 54.257 54.840 0.142 0.000 0.826 324 L CB 1.155 43.307 42.059 0.155 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.946 126.550 120.500 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 -0.754 55.455 56.100 0.182 0.000 0.872 325 R CB 2.273 32.653 30.300 0.133 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.802 124.493 120.570 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 0.124 0.000 1.098 326 I CA -0.137 61.266 61.300 0.171 0.000 1.277 326 I CB 0.866 38.975 38.000 0.183 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.742 124.019 120.200 0.128 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.600 177.318 176.600 0.197 0.000 0.987 327 E CA 0.858 57.353 56.400 0.158 0.000 0.799 327 E CB 0.075 29.872 29.700 0.161 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.196 114.605 115.700 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 -0.393 57.919 58.200 0.186 0.000 0.837 328 S CB 2.635 65.943 63.200 0.180 0.000 1.124 328 S HN 0.275 nan 8.310 nan 0.000 0.465 329 A N 0.524 123.451 122.820 0.180 0.000 2.566 329 A HA 0.751 5.071 4.320 0.000 0.000 0.290 329 A C -1.704 176.003 177.584 0.205 0.000 1.071 329 A CA -0.699 51.425 52.037 0.144 0.000 0.658 329 A CB 0.802 19.849 19.000 0.080 0.000 1.285 329 A HN 1.348 nan 8.150 nan 0.000 0.427 330 V N -0.270 119.733 119.914 0.149 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.351 175.805 176.094 0.102 0.000 1.045 330 V CA -0.466 61.962 62.300 0.212 0.000 0.905 330 V CB 1.367 33.284 31.823 0.158 0.000 0.997 330 V HN 1.258 nan 8.190 nan 0.000 0.436 331 C N 2.893 122.291 119.300 0.163 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 0.199 0.000 1.191 331 C CA -0.354 58.681 59.018 0.028 0.000 1.517 331 C CB 1.736 29.346 27.740 -0.218 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.158 121.427 120.200 0.114 0.000 2.358 332 E HA 0.045 4.395 4.350 0.000 0.000 0.195 332 E C 0.300 176.989 176.600 0.149 0.000 1.010 332 E CA 0.582 57.083 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 0.160 115.871 115.700 0.019 0.000 2.537 333 S HA 0.282 4.752 4.470 0.000 0.000 0.301 333 S C -0.373 174.122 174.600 -0.174 0.000 1.092 333 S CA -0.928 57.232 58.200 -0.068 0.000 1.048 333 S CB 1.939 65.115 63.200 -0.040 0.000 1.053 333 S HN 0.167 nan 8.310 nan 0.000 0.501 334 V N 1.913 121.677 119.914 -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 0.138 0.000 1.065 334 V CA -0.011 62.190 62.300 -0.164 0.000 1.116 334 V CB -0.440 31.342 31.823 -0.069 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.462 123.850 121.223 0.274 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.164 177.154 176.870 0.201 0.000 1.026 335 L CA -0.736 54.221 54.840 0.195 0.000 0.842 335 L CB 2.081 44.042 42.059 -0.164 0.000 1.444 335 L HN 0.954 nan 8.230 nan 0.000 0.409 336 A N 0.610 123.184 122.820 -0.411 0.000 2.322 336 A HA 0.640 4.960 4.320 0.000 0.000 0.269 336 A C -0.984 176.469 177.584 -0.219 0.000 1.094 336 A CA -0.077 51.650 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 -1.035 119.315 120.400 -0.084 0.000 2.812 337 D HA 0.492 5.132 4.640 0.000 0.000 0.318 337 D C 0.162 176.420 176.300 -0.069 0.000 1.234 337 D CA 0.160 54.166 54.000 0.009 0.000 0.989 337 D CB 0.970 41.940 40.800 0.283 0.000 1.442 337 D HN 0.485 nan 8.370 nan 0.000 0.537 338 A N -0.678 122.099 122.820 -0.072 0.000 2.251 338 A HA 0.293 4.613 4.320 0.000 0.000 0.209 338 A C 1.255 178.830 177.584 -0.014 0.000 1.187 338 A CA 0.719 52.705 52.037 -0.085 0.000 0.823 338 A CB -0.338 18.556 19.000 -0.177 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.844 114.865 115.700 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 63.476 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 0.182 56.504 56.400 -0.131 0.000 0.876 340 E CB 0.771 30.383 29.700 -0.147 0.000 1.009 340 E HN 0.361 nan 8.360 nan 0.000 0.416 341 T N -0.133 114.295 114.554 -0.210 0.000 3.086 341 T HA 0.046 4.396 4.350 0.000 0.000 0.250 341 T C 1.399 175.913 174.700 -0.311 0.000 1.074 341 T CA -0.127 61.844 62.100 -0.215 0.000 0.988 341 T CB 0.054 68.829 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 -0.746 0.000 1.103 342 M CB -1.018 30.803 32.600 -1.299 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.018 120.782 121.223 -0.766 0.000 2.012 343 L HA -0.148 4.192 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 2.320 56.996 54.840 -0.273 0.000 0.748 343 L CB -1.139 40.814 42.059 -0.176 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.589 122.123 122.820 -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 0.170 118.797 118.700 -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 1.722 54.724 53.050 -0.081 0.000 0.846 345 N CB -0.516 37.906 38.487 -0.109 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.408 121.309 119.914 -0.022 0.000 2.295 346 V HA -0.204 3.917 4.120 0.000 0.000 0.246 346 V C 2.279 178.396 176.094 0.038 0.000 1.049 346 V CA 1.841 64.168 62.300 0.044 0.000 1.024 346 V CB -1.025 30.864 31.823 0.109 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.357 114.206 114.554 0.014 0.000 2.746 347 T HA -0.175 4.175 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 1.831 63.941 62.100 0.015 0.000 1.142 347 T CB -0.261 68.611 68.868 0.008 0.000 0.866 347 T HN 0.480 nan 8.240 nan 0.000 0.444 348 S N 0.762 116.461 115.700 -0.001 0.000 2.368 348 S HA -0.053 4.417 4.470 0.000 0.000 0.224 348 S C 2.332 176.935 174.600 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 2.014 121.957 119.914 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 -0.595 31.328 31.823 0.167 0.000 0.654 349 V HN 0.366 nan 8.190 nan 0.000 0.451 350 R N -0.421 120.156 120.500 0.128 0.000 2.081 350 R HA -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.429 178.785 176.300 0.092 0.000 1.131 350 R CA 1.681 57.860 56.100 0.131 0.000 0.960 350 R CB -0.320 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 0.175 119.999 119.800 0.041 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.083 178.056 176.000 -0.045 0.000 0.975 351 Q CA 1.373 57.180 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 0.144 120.269 120.200 -0.124 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.661 177.017 176.600 -0.407 0.000 0.994 352 E CA 1.016 57.229 56.400 -0.312 0.000 0.801 352 E CB 0.052 29.459 29.700 -0.489 0.000 0.743 352 E HN 0.453 nan 8.360 nan 0.000 0.453 353 Y N -0.539 119.776 120.300 0.025 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.697 176.615 175.900 0.030 0.000 1.186 353 Y CA 0.002 58.119 58.100 0.028 0.000 1.266 353 Y CB 0.482 38.961 38.460 0.032 0.000 1.101 353 Y HN 0.124 nan 8.280 nan 0.000 0.517 354 A N 0.537 123.418 122.820 0.101 0.000 2.704 354 A HA -0.230 4.090 4.320 0.000 0.000 0.299 354 A C 0.113 177.757 177.584 0.101 0.000 1.507 354 A CA 0.209 52.295 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 0.540 121.182 120.570 0.119 0.000 2.598 355 I HA 0.151 4.321 4.170 0.000 0.000 0.284 355 I C -1.344 174.826 176.117 0.089 0.000 1.140 355 I CA -1.584 59.783 61.300 0.111 0.000 1.420 355 I CB -0.321 37.755 38.000 0.127 0.000 1.387 355 I HN 0.187 nan 8.210 nan 0.000 0.553 356 P HA 0.094 nan 4.420 nan 0.000 0.269 356 P C -0.342 177.003 177.300 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 1.902 121.857 119.914 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 0.901 63.248 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 0.834 nan 8.190 nan 0.000 0.487 358 G N 4.531 113.380 108.800 0.082 0.000 2.795 358 G HA2 0.556 4.516 3.960 0.000 0.000 0.267 358 G HA3 0.556 4.516 3.960 0.000 0.000 0.267 358 G C -1.537 173.378 174.900 0.024 0.000 1.362 358 G CA -0.556 44.575 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 1.236 178.496 177.300 -0.066 0.000 1.190 359 P CA 0.350 63.433 63.100 -0.028 0.000 0.781 359 P CB 0.573 32.253 31.700 -0.033 0.000 0.931 360 V N -0.958 118.875 119.914 -0.134 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.292 177.271 176.094 -0.192 0.000 1.081 360 V CA 0.624 62.766 62.300 -0.262 0.000 1.107 360 V CB -0.795 30.700 31.823 -0.546 0.000 0.808 360 V HN -0.118 nan 8.190 nan 0.000 0.486 361 F N 2.400 122.373 119.950 0.039 0.000 2.389 361 F HA 0.379 4.906 4.527 0.000 0.000 0.337 361 F C -1.680 174.140 175.800 0.035 0.000 1.112 361 F CA -2.348 55.677 58.000 0.042 0.000 1.192 361 F CB 0.298 39.335 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 -1.398 61.782 63.100 0.133 0.000 0.788 362 P CB -0.080 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 1.045 178.389 177.300 0.074 0.000 1.182 363 P CA 1.493 64.641 63.100 0.079 0.000 0.761 363 P CB -0.306 31.429 31.700 0.059 0.000 0.795 364 G N 3.830 112.674 108.800 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 -0.794 118.845 119.600 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 0.881 56.196 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 1.052 119.802 118.700 0.084 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.104 176.685 175.510 0.118 0.000 1.310 366 N CA 0.487 53.596 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 4.207 125.502 121.300 -0.009 0.000 2.355 367 W HA -0.203 4.457 4.660 0.000 0.000 0.309 367 W C 1.400 177.915 176.519 -0.006 0.000 1.206 367 W CA 1.281 58.613 57.345 -0.021 0.000 1.284 367 W CB -0.281 29.174 29.460 -0.008 0.000 1.145 367 W HN 0.519 nan 8.180 nan 0.000 0.502 368 T N 1.197 115.747 114.554 -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 2.168 64.225 62.100 -0.073 0.000 1.151 368 T CB -0.589 68.338 68.868 0.098 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.735 121.081 120.400 -0.090 0.000 2.117 369 D HA -0.016 4.624 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 0.551 54.506 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 0.094 121.161 121.223 -0.260 0.000 1.994 370 L HA -0.165 4.175 4.340 0.000 0.000 0.208 370 L C 2.266 178.790 176.870 -0.576 0.000 1.071 370 L CA 0.865 55.491 54.840 -0.358 0.000 0.745 370 L CB -0.107 41.695 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 -0.313 0.000 1.160 371 I CA 1.532 62.336 61.300 -0.828 0.000 1.445 371 I CB -0.232 37.166 38.000 -1.003 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 -0.037 4.313 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 1.189 63.241 62.100 -0.079 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 0.844 119.523 118.700 -0.034 0.000 2.886 373 N HA 0.142 4.882 4.740 0.000 0.000 0.285 373 N C -1.332 174.222 175.510 0.073 0.000 1.706 373 N CA -0.153 52.906 53.050 0.015 0.000 0.904 373 N CB 0.312 38.804 38.487 0.008 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.222 122.462 120.300 -0.099 0.000 2.623 374 Y HA -0.016 4.534 4.550 0.000 0.000 0.341 374 Y C 0.916 176.775 175.900 -0.067 0.000 1.292 374 Y CA -0.640 57.400 58.100 -0.101 0.000 1.840 374 Y CB -0.017 38.366 38.460 -0.129 0.000 1.865 374 Y HN 0.221 nan 8.280 nan 0.000 0.440 375 S N 2.663 118.394 115.700 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 56.967 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 -0.080 nan 4.420 nan 0.000 0.215 376 P C 1.844 179.066 177.300 -0.129 0.000 1.153 376 P CA 1.397 64.399 63.100 -0.163 0.000 0.853 376 P CB -0.121 31.507 31.700 -0.119 0.000 0.788 377 S N -0.814 114.828 115.700 -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 1.102 59.246 58.200 -0.094 0.000 1.005 377 S CB -0.540 62.602 63.200 -0.097 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.758 121.229 120.500 -0.048 0.000 2.096 378 R HA -0.082 4.258 4.340 0.000 0.000 0.235 378 R C 2.447 178.878 176.300 0.219 0.000 1.127 378 R CA 1.523 57.670 56.100 0.078 0.000 0.968 378 R CB -0.644 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 1.118 177.715 176.600 -0.006 0.000 0.985 379 E CA 1.342 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 0.443 120.820 120.400 -0.038 0.000 2.117 380 D HA -0.137 4.503 4.640 0.000 0.000 0.197 380 D C 1.706 178.050 176.300 0.073 0.000 0.987 380 D CA 0.721 54.714 54.000 -0.011 0.000 0.829 380 D CB -0.400 40.375 40.800 -0.043 0.000 0.961 380 D HN 0.215 nan 8.370 nan 0.000 0.460 381 N N 0.614 119.355 118.700 0.068 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.025 177.753 175.510 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 1.491 122.947 121.223 0.387 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.595 179.423 176.870 -0.071 0.000 1.077 382 L CA 1.436 56.333 54.840 0.095 0.000 0.747 382 L CB -0.384 41.639 42.059 -0.059 0.000 0.896 382 L HN 0.294 nan 8.230 nan 0.000 0.432 383 Q N -0.179 119.658 119.800 0.062 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 1.573 57.487 55.803 0.184 0.000 0.840 383 Q CB -0.028 28.794 28.738 0.141 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.409 120.317 120.500 0.378 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.143 178.649 176.300 0.343 0.000 1.134 384 R CA 1.507 57.881 56.100 0.457 0.000 0.952 384 R CB -0.308 30.214 30.300 0.369 0.000 0.850 384 R HN 0.230 nan 8.270 nan 0.000 0.433 385 V N 0.430 120.541 119.914 0.329 0.000 2.427 385 V HA -0.186 3.934 4.120 0.000 0.000 0.248 385 V C 1.967 178.310 176.094 0.416 0.000 1.051 385 V CA 1.681 64.175 62.300 0.322 0.000 1.048 385 V CB -0.369 31.658 31.823 0.340 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.169 119.898 119.950 0.196 0.000 2.163 386 F HA -0.175 4.352 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 1.393 59.491 58.000 0.162 0.000 1.290 386 F CB -0.314 38.852 39.000 0.277 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.208 114.655 114.554 0.515 0.000 2.746 387 T HA -0.156 4.194 4.350 0.000 0.000 0.267 387 T C 2.023 176.827 174.700 0.174 0.000 1.039 387 T CA 1.140 63.493 62.100 0.422 0.000 1.142 387 T CB -0.500 68.652 68.868 0.475 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.638 121.637 119.914 0.141 0.000 2.358 388 V HA -0.135 3.985 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 1.563 63.900 62.300 0.060 0.000 1.035 388 V CB -1.175 30.681 31.823 0.056 0.000 0.658 388 V HN 0.525 nan 8.190 nan 0.000 0.452 389 A N -0.686 122.152 122.820 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 2.243 54.253 52.037 -0.045 0.000 0.628 389 A CB -0.729 18.218 19.000 -0.088 0.000 0.814 389 A HN 0.486 nan 8.150 nan 0.000 0.444 390 S N -0.774 114.833 115.700 -0.154 0.000 2.402 390 S HA -0.043 4.427 4.470 0.000 0.000 0.229 390 S C 1.834 176.407 174.600 -0.045 0.000 1.021 390 S CA 1.115 59.193 58.200 -0.204 0.000 0.974 390 S CB -0.507 62.444 63.200 -0.415 0.000 0.800 390 S HN 0.493 nan 8.310 nan 0.000 0.484 391 I N 0.939 121.521 120.570 0.021 0.000 2.286 391 I HA -0.092 4.078 4.170 0.000 0.000 0.245 391 I C 2.751 178.877 176.117 0.016 0.000 1.104 391 I CA 1.127 62.475 61.300 0.080 0.000 1.397 391 I CB -0.315 37.743 38.000 0.096 0.000 1.072 391 I HN 0.287 nan 8.210 nan 0.000 0.417 392 R N 0.520 121.012 120.500 -0.013 0.000 2.081 392 R HA -0.184 4.156 4.340 0.000 0.000 0.235 392 R C 2.332 178.614 176.300 -0.030 0.000 1.131 392 R CA 1.787 57.870 56.100 -0.028 0.000 0.960 392 R CB -0.275 30.006 30.300 -0.032 0.000 0.856 392 R HN 0.147 nan 8.270 nan 0.000 0.436 393 S N -0.295 115.379 115.700 -0.044 0.000 2.595 393 S HA -0.050 4.420 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 0.684 58.855 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 0.172 4.652 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 0.971 56.268 55.300 -0.004 0.000 1.125 394 M CB 0.111 32.716 32.600 0.009 0.000 1.389 394 M HN 0.346 nan 8.290 nan 0.000 0.459 395 L N -2.112 119.102 121.223 -0.015 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.027 176.891 176.870 -0.009 0.000 1.048 395 L CA -0.145 54.687 54.840 -0.013 0.000 0.887 395 L CB 0.972 43.023 42.059 -0.012 0.000 1.265 395 L HN -0.181 nan 8.230 nan 0.000 0.492 396 V N 1.376 121.283 119.914 -0.013 0.000 2.407 396 V HA 0.379 4.499 4.120 0.000 0.000 0.291 396 V C -0.357 175.727 176.094 -0.016 0.000 1.018 396 V CA -0.651 61.644 62.300 -0.009 0.000 0.842 396 V CB 1.739 33.559 31.823 -0.005 0.000 0.996 396 V HN 0.125 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.391 120.400 -0.015 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 397 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543