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 3e74_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFDLIIKNGT VILENEARVV DIAVKGGKIA AIGQDLGDAK EVXDASGLVV DATA SEQUENCE SPGXVDAHTH ISXXXXXHWE GYETGTRAAA KGGITTXIEX PLNQLPATVD DATA SEQUENCE RASIELKFDA AKGKLTIDAA QLGGLVSYNI DRLHELDEVG VVGFXCFVXX DATA SEQUENCE XXXXXXXXXX RDVNDWQFFK GAQKLGELGQ PVLVHCENAL ICDELGEEAK DATA SEQUENCE REGRVTAHDY VASRPVFTEV EAIRRVLYLA KVAGCRLHVC HVSSPEGVEE DATA SEQUENCE VTRARQEGQD ITCESCPHYF VLDTDQFEEI GTLAKCSPPI RDLENQKGXW DATA SEQUENCE EKLFNGEIDC LVSDHSPCPP EXKAGNIXKA WGGIAGLQSC XDVXFDEAVQ DATA SEQUENCE KRGXSLPXFG KLXATNAADI FGLQQKGRIA PGKDADFVFI QPNSSYVLTN DATA SEQUENCE DDLEYRHKVS PYVGRTIGAR ITKTILRGDV IYDIEQGFPV APKGQFILKH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.489 174.600 -0.185 0.000 1.055 2 S CA 0.000 58.041 58.200 -0.264 0.000 1.107 2 S CB 0.000 62.867 63.200 -0.555 0.000 0.593 3 F N 3.864 123.820 119.950 0.012 0.000 2.539 3 F HA 0.346 4.873 4.527 -0.000 0.000 0.340 3 F C 1.731 177.541 175.800 0.017 0.000 1.185 3 F CA 0.123 58.133 58.000 0.017 0.000 1.333 3 F CB 0.250 39.263 39.000 0.021 0.000 1.152 3 F HN 0.314 nan 8.300 nan 0.000 0.602 4 D N 0.173 120.717 120.400 0.240 0.000 2.162 4 D HA 0.057 4.697 4.640 -0.000 0.000 0.205 4 D C 0.163 176.535 176.300 0.119 0.000 0.964 4 D CA 1.129 55.209 54.000 0.133 0.000 0.847 4 D CB 0.245 41.104 40.800 0.099 0.000 0.988 4 D HN 0.249 nan 8.370 nan 0.000 0.480 5 L N -0.188 121.110 121.223 0.125 0.000 2.466 5 L HA 0.495 4.835 4.340 -0.000 0.000 0.258 5 L C -1.916 174.982 176.870 0.046 0.000 0.973 5 L CA -0.613 54.278 54.840 0.085 0.000 0.826 5 L CB 2.638 44.745 42.059 0.080 0.000 1.372 5 L HN -0.220 nan 8.230 nan 0.000 0.409 6 I N 4.749 125.336 120.570 0.028 0.000 2.534 6 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 6 I C -0.997 175.103 176.117 -0.028 0.000 1.077 6 I CA -0.381 60.901 61.300 -0.031 0.000 1.051 6 I CB 2.098 40.090 38.000 -0.013 0.000 1.234 6 I HN 0.501 nan 8.210 nan 0.000 0.425 7 I N 6.859 127.383 120.570 -0.077 0.000 2.312 7 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 7 I C -0.159 175.871 176.117 -0.146 0.000 1.008 7 I CA -0.460 60.782 61.300 -0.097 0.000 1.226 7 I CB 0.770 38.677 38.000 -0.155 0.000 1.371 7 I HN 0.415 nan 8.210 nan 0.000 0.468 8 K N 5.349 125.677 120.400 -0.121 0.000 2.156 8 K HA 0.438 4.758 4.320 -0.000 0.000 0.250 8 K C 0.251 176.766 176.600 -0.142 0.000 0.955 8 K CA -0.821 55.396 56.287 -0.115 0.000 0.855 8 K CB 0.992 33.450 32.500 -0.070 0.000 1.101 8 K HN 0.519 nan 8.250 nan 0.000 0.434 9 N N -0.765 117.862 118.700 -0.123 0.000 2.732 9 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 9 N C 0.045 175.463 175.510 -0.155 0.000 1.097 9 N CA 1.325 54.303 53.050 -0.119 0.000 0.812 9 N CB -1.575 36.855 38.487 -0.095 0.000 1.148 9 N HN 0.873 nan 8.380 nan 0.000 0.572 10 G N -0.624 108.048 108.800 -0.213 0.000 2.504 10 G HA2 0.461 4.421 3.960 -0.000 0.000 0.288 10 G HA3 0.461 4.421 3.960 -0.000 0.000 0.288 10 G C -0.212 174.579 174.900 -0.182 0.000 1.182 10 G CA -0.113 44.833 45.100 -0.256 0.000 0.894 10 G HN 0.057 nan 8.290 nan 0.000 0.521 11 T N 1.213 115.673 114.554 -0.158 0.000 2.875 11 T HA 0.322 4.672 4.350 -0.000 0.000 0.307 11 T C 0.335 174.979 174.700 -0.094 0.000 1.013 11 T CA -0.133 61.910 62.100 -0.095 0.000 0.970 11 T CB 0.475 69.308 68.868 -0.058 0.000 0.986 11 T HN 0.253 nan 8.240 nan 0.000 0.536 12 V N 5.527 125.388 119.914 -0.088 0.000 2.498 12 V HA 0.311 4.431 4.120 -0.000 0.000 0.279 12 V C 0.665 176.756 176.094 -0.004 0.000 1.048 12 V CA -0.730 61.528 62.300 -0.069 0.000 0.967 12 V CB 1.045 32.812 31.823 -0.094 0.000 0.988 12 V HN 0.773 nan 8.190 nan 0.000 0.473 13 I N 6.518 127.111 120.570 0.039 0.000 2.278 13 I HA 0.213 4.383 4.170 -0.000 0.000 0.296 13 I C 0.163 176.323 176.117 0.073 0.000 1.121 13 I CA 0.214 61.562 61.300 0.080 0.000 1.267 13 I CB 0.042 38.128 38.000 0.143 0.000 1.447 13 I HN 0.454 nan 8.210 nan 0.000 0.509 14 L N 5.234 126.488 121.223 0.052 0.000 2.569 14 L HA 0.289 4.629 4.340 -0.000 0.000 0.247 14 L C 1.628 178.526 176.870 0.048 0.000 1.135 14 L CA -0.631 54.236 54.840 0.045 0.000 0.812 14 L CB 0.529 42.605 42.059 0.028 0.000 1.431 14 L HN 0.488 nan 8.230 nan 0.000 0.499 15 E N 0.168 120.391 120.200 0.039 0.000 2.110 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 15 E C 1.091 177.711 176.600 0.032 0.000 0.988 15 E CA 1.145 57.566 56.400 0.034 0.000 0.804 15 E CB 0.041 29.757 29.700 0.026 0.000 0.745 15 E HN 0.531 nan 8.360 nan 0.000 0.458 16 N N 0.229 118.946 118.700 0.029 0.000 2.184 16 N HA -0.030 4.710 4.740 -0.000 0.000 0.206 16 N C -0.510 175.019 175.510 0.031 0.000 1.151 16 N CA 0.139 53.206 53.050 0.028 0.000 0.878 16 N CB 0.817 39.318 38.487 0.023 0.000 1.014 16 N HN 0.204 nan 8.380 nan 0.000 0.512 17 E N -0.850 119.369 120.200 0.033 0.000 2.416 17 E HA 0.534 4.884 4.350 -0.000 0.000 0.280 17 E C -1.940 174.681 176.600 0.034 0.000 1.055 17 E CA -1.096 55.323 56.400 0.032 0.000 0.825 17 E CB 1.095 30.808 29.700 0.022 0.000 1.312 17 E HN 0.007 nan 8.360 nan 0.000 0.452 18 A N 1.332 124.172 122.820 0.033 0.000 2.317 18 A HA 0.881 5.201 4.320 -0.000 0.000 0.327 18 A C -0.551 177.039 177.584 0.009 0.000 1.178 18 A CA -0.519 51.535 52.037 0.029 0.000 0.817 18 A CB 0.705 19.732 19.000 0.045 0.000 1.189 18 A HN 0.723 nan 8.150 nan 0.000 0.489 19 R N -0.049 120.447 120.500 -0.007 0.000 2.692 19 R HA 0.556 4.896 4.340 -0.000 0.000 0.269 19 R C -1.918 174.359 176.300 -0.038 0.000 1.030 19 R CA -0.755 55.334 56.100 -0.018 0.000 0.882 19 R CB 0.537 30.830 30.300 -0.012 0.000 1.250 19 R HN 0.321 nan 8.270 nan 0.000 0.465 20 V N 2.069 121.957 119.914 -0.042 0.000 2.421 20 V HA 0.464 4.584 4.120 -0.000 0.000 0.271 20 V C -0.153 175.906 176.094 -0.059 0.000 1.031 20 V CA 0.044 62.308 62.300 -0.059 0.000 1.032 20 V CB 0.513 32.303 31.823 -0.053 0.000 1.009 20 V HN 0.560 nan 8.190 nan 0.000 0.477 21 V N 4.645 124.512 119.914 -0.078 0.000 3.204 21 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 21 V C -1.527 174.505 176.094 -0.104 0.000 1.328 21 V CA -0.715 61.541 62.300 -0.074 0.000 1.035 21 V CB 2.851 34.639 31.823 -0.059 0.000 1.095 21 V HN 0.814 nan 8.190 nan 0.000 0.442 22 D N 2.857 123.198 120.400 -0.097 0.000 2.277 22 D HA 0.637 5.277 4.640 -0.000 0.000 0.250 22 D C -0.615 175.599 176.300 -0.144 0.000 1.032 22 D CA 0.154 54.080 54.000 -0.122 0.000 0.947 22 D CB 2.017 42.760 40.800 -0.095 0.000 1.159 22 D HN 0.505 nan 8.370 nan 0.000 0.460 23 I N 0.844 121.306 120.570 -0.180 0.000 2.436 23 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 23 I C -0.346 175.641 176.117 -0.217 0.000 1.010 23 I CA -0.871 60.315 61.300 -0.190 0.000 1.098 23 I CB 1.889 39.739 38.000 -0.250 0.000 1.266 23 I HN 0.280 nan 8.210 nan 0.000 0.434 24 A N 6.342 128.968 122.820 -0.323 0.000 2.317 24 A HA 0.853 5.173 4.320 -0.000 0.000 0.327 24 A C -0.718 176.665 177.584 -0.334 0.000 1.178 24 A CA -0.488 51.207 52.037 -0.571 0.000 0.817 24 A CB 1.235 19.334 19.000 -1.502 0.000 1.189 24 A HN 0.450 nan 8.150 nan 0.000 0.489 25 V N 1.774 121.592 119.914 -0.160 0.000 2.680 25 V HA 0.727 4.847 4.120 -0.000 0.000 0.309 25 V C -0.385 175.770 176.094 0.103 0.000 1.052 25 V CA -0.646 61.665 62.300 0.018 0.000 0.908 25 V CB 2.001 33.886 31.823 0.103 0.000 1.001 25 V HN 0.970 nan 8.190 nan 0.000 0.431 26 K N 2.122 122.591 120.400 0.115 0.000 2.565 26 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 26 K C 0.144 176.794 176.600 0.082 0.000 0.956 26 K CA 0.361 56.734 56.287 0.143 0.000 0.809 26 K CB 1.492 34.126 32.500 0.223 0.000 1.267 26 K HN 1.174 nan 8.250 nan 0.000 0.438 27 G N 2.574 111.410 108.800 0.061 0.000 2.305 27 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.287 27 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.287 27 G C 0.896 175.806 174.900 0.017 0.000 1.036 27 G CA 1.019 46.140 45.100 0.034 0.000 0.887 27 G HN 1.814 nan 8.290 nan 0.000 0.505 28 G N -2.062 106.747 108.800 0.014 0.000 2.184 28 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.264 28 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.264 28 G C 0.332 175.217 174.900 -0.026 0.000 0.975 28 G CA 1.426 46.518 45.100 -0.013 0.000 0.642 28 G HN 1.120 nan 8.290 nan 0.000 0.536 29 K N -0.441 119.960 120.400 0.002 0.000 2.340 29 K HA 0.739 5.059 4.320 -0.000 0.000 0.244 29 K C 0.436 177.054 176.600 0.029 0.000 0.973 29 K CA -1.033 55.254 56.287 -0.001 0.000 0.828 29 K CB 1.215 33.720 32.500 0.009 0.000 1.226 29 K HN 0.137 nan 8.250 nan 0.000 0.437 30 I N 2.636 123.226 120.570 0.033 0.000 2.494 30 I HA -0.003 4.167 4.170 -0.000 0.000 0.289 30 I C 0.952 177.085 176.117 0.027 0.000 1.106 30 I CA 0.081 61.419 61.300 0.063 0.000 1.369 30 I CB 0.987 39.046 38.000 0.098 0.000 1.410 30 I HN 0.755 nan 8.210 nan 0.000 0.523 31 A N 5.761 128.573 122.820 -0.014 0.000 1.903 31 A HA 0.534 4.854 4.320 -0.000 0.000 0.213 31 A C 1.027 178.597 177.584 -0.023 0.000 1.185 31 A CA 1.118 53.165 52.037 0.017 0.000 0.628 31 A CB 0.117 19.173 19.000 0.093 0.000 0.830 31 A HN 0.753 nan 8.150 nan 0.000 0.446 32 A N -1.563 121.162 122.820 -0.157 0.000 2.602 32 A HA 0.733 5.053 4.320 -0.000 0.000 0.290 32 A C -1.393 176.115 177.584 -0.127 0.000 1.114 32 A CA -0.428 51.539 52.037 -0.116 0.000 0.683 32 A CB 0.783 19.717 19.000 -0.110 0.000 1.281 32 A HN 0.317 nan 8.150 nan 0.000 0.416 33 I N 0.026 120.554 120.570 -0.070 0.000 2.644 33 I HA 0.675 4.845 4.170 -0.000 0.000 0.291 33 I C 0.389 176.480 176.117 -0.043 0.000 1.180 33 I CA 0.166 61.429 61.300 -0.062 0.000 1.040 33 I CB 2.421 40.404 38.000 -0.030 0.000 1.255 33 I HN 1.442 nan 8.210 nan 0.000 0.422 34 G N 4.667 113.437 108.800 -0.050 0.000 2.332 34 G HA2 0.142 4.102 3.960 -0.000 0.000 0.265 34 G HA3 0.142 4.102 3.960 -0.000 0.000 0.265 34 G C -2.048 172.832 174.900 -0.033 0.000 1.329 34 G CA -0.694 44.387 45.100 -0.030 0.000 0.949 34 G HN 0.377 nan 8.290 nan 0.000 0.476 35 Q N 0.712 120.502 119.800 -0.017 0.000 2.241 35 Q HA 0.445 4.785 4.340 -0.000 0.000 0.262 35 Q C -0.724 175.278 176.000 0.004 0.000 1.014 35 Q CA -0.399 55.396 55.803 -0.013 0.000 0.885 35 Q CB 1.099 29.831 28.738 -0.010 0.000 1.311 35 Q HN 0.710 nan 8.270 nan 0.000 0.461 36 D N 1.416 121.821 120.400 0.007 0.000 2.802 36 D HA -0.195 4.445 4.640 -0.000 0.000 0.229 36 D C 0.534 176.866 176.300 0.054 0.000 1.203 36 D CA 0.485 54.500 54.000 0.026 0.000 0.712 36 D CB -0.937 39.876 40.800 0.022 0.000 0.973 36 D HN 0.489 nan 8.370 nan 0.000 0.407 37 L N -0.710 120.554 121.223 0.068 0.000 2.492 37 L HA 0.171 4.511 4.340 -0.000 0.000 0.223 37 L C 1.904 178.943 176.870 0.282 0.000 1.132 37 L CA 0.877 55.807 54.840 0.150 0.000 0.850 37 L CB -0.246 41.840 42.059 0.045 0.000 0.966 37 L HN 0.606 nan 8.230 nan 0.000 0.454 38 G N -0.344 108.561 108.800 0.175 0.000 2.395 38 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.201 38 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.201 38 G C -1.382 173.602 174.900 0.141 0.000 1.206 38 G CA -0.340 44.846 45.100 0.145 0.000 1.210 38 G HN 0.089 nan 8.290 nan 0.000 0.557 39 D N 0.148 120.631 120.400 0.138 0.000 2.559 39 D HA 0.818 5.458 4.640 -0.000 0.000 0.250 39 D C -0.035 176.366 176.300 0.169 0.000 1.135 39 D CA 0.636 54.707 54.000 0.118 0.000 0.955 39 D CB 1.927 42.757 40.800 0.051 0.000 1.442 39 D HN 1.364 nan 8.370 nan 0.000 0.471 40 A N 0.872 123.771 122.820 0.133 0.000 2.593 40 A HA 0.440 4.760 4.320 -0.000 0.000 0.290 40 A C 0.405 178.038 177.584 0.082 0.000 1.126 40 A CA -0.423 51.703 52.037 0.148 0.000 0.695 40 A CB 1.486 20.600 19.000 0.190 0.000 1.290 40 A HN 0.428 nan 8.150 nan 0.000 0.414 41 K N 0.015 120.460 120.400 0.075 0.000 2.152 41 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 41 K C 0.613 177.237 176.600 0.041 0.000 1.048 41 K CA 2.083 58.398 56.287 0.047 0.000 0.933 41 K CB 0.119 32.645 32.500 0.043 0.000 0.721 41 K HN 0.697 nan 8.250 nan 0.000 0.447 42 E N -0.661 119.570 120.200 0.051 0.000 2.331 42 E HA 0.357 4.707 4.350 -0.000 0.000 0.275 42 E C -1.369 175.257 176.600 0.044 0.000 0.895 42 E CA -0.758 55.666 56.400 0.039 0.000 0.753 42 E CB 1.732 31.451 29.700 0.032 0.000 1.216 42 E HN -0.188 nan 8.360 nan 0.000 0.434 46 A N 2.332 125.036 122.820 -0.195 0.000 2.507 46 A HA 0.324 4.644 4.320 -0.000 0.000 0.270 46 A C 0.679 178.116 177.584 -0.245 0.000 1.318 46 A CA 0.037 51.870 52.037 -0.340 0.000 0.924 46 A CB -0.211 18.374 19.000 -0.691 0.000 1.061 46 A HN 0.471 nan 8.150 nan 0.000 0.516 47 S N -0.742 114.866 115.700 -0.153 0.000 2.546 47 S HA 0.396 4.866 4.470 -0.000 0.000 0.290 47 S C 1.304 175.840 174.600 -0.107 0.000 1.290 47 S CA 0.461 58.591 58.200 -0.116 0.000 1.069 47 S CB 0.689 63.842 63.200 -0.079 0.000 0.846 47 S HN 1.900 nan 8.310 nan 0.000 0.495 48 G N 2.078 110.820 108.800 -0.097 0.000 2.199 48 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 48 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 48 G C -0.097 174.747 174.900 -0.093 0.000 0.982 48 G CA 0.325 45.379 45.100 -0.076 0.000 0.632 48 G HN 0.792 nan 8.290 nan 0.000 0.529 49 L N 0.144 121.277 121.223 -0.150 0.000 2.334 49 L HA 0.784 5.124 4.340 -0.000 0.000 0.270 49 L C 0.416 177.164 176.870 -0.202 0.000 1.018 49 L CA -1.439 53.292 54.840 -0.181 0.000 0.811 49 L CB 1.983 43.888 42.059 -0.257 0.000 1.271 49 L HN -0.095 nan 8.230 nan 0.000 0.443 50 V N 2.032 121.832 119.914 -0.190 0.000 2.394 50 V HA 0.274 4.394 4.120 -0.000 0.000 0.282 50 V C -0.104 175.888 176.094 -0.170 0.000 1.031 50 V CA -0.552 61.654 62.300 -0.157 0.000 0.881 50 V CB 1.856 33.595 31.823 -0.141 0.000 0.982 50 V HN 0.390 nan 8.190 nan 0.000 0.451 51 V N 4.964 124.778 119.914 -0.166 0.000 2.318 51 V HA 0.442 4.562 4.120 -0.000 0.000 0.271 51 V C 0.321 176.440 176.094 0.041 0.000 1.030 51 V CA 0.031 62.258 62.300 -0.121 0.000 0.844 51 V CB 1.350 32.983 31.823 -0.317 0.000 1.015 51 V HN 0.896 nan 8.190 nan 0.000 0.460 52 S N 6.839 122.635 115.700 0.160 0.000 2.664 52 S HA 0.743 5.213 4.470 -0.000 0.000 0.304 52 S C -2.787 171.979 174.600 0.276 0.000 1.099 52 S CA -1.798 56.531 58.200 0.214 0.000 1.003 52 S CB 2.210 65.563 63.200 0.254 0.000 1.092 52 S HN 0.464 nan 8.310 nan 0.000 0.525 53 P HA 0.259 nan 4.420 nan 0.000 0.272 53 P C 0.141 177.515 177.300 0.123 0.000 1.223 53 P CA -0.089 63.117 63.100 0.178 0.000 0.784 53 P CB 0.185 31.944 31.700 0.098 0.000 0.923 57 D N 3.825 124.219 120.400 -0.009 0.000 2.393 57 D HA 0.539 5.179 4.640 -0.000 0.000 0.232 57 D C 0.976 177.269 176.300 -0.011 0.000 1.192 57 D CA 0.373 54.381 54.000 0.013 0.000 0.882 57 D CB 1.914 42.733 40.800 0.031 0.000 1.038 57 D HN 0.680 nan 8.370 nan 0.000 0.499 58 A N 3.824 126.644 122.820 -0.001 0.000 2.235 58 A HA -0.030 4.290 4.320 -0.000 0.000 0.208 58 A C 0.678 178.227 177.584 -0.059 0.000 1.172 58 A CA 0.398 52.369 52.037 -0.110 0.000 0.786 58 A CB -0.413 18.568 19.000 -0.031 0.000 0.804 58 A HN 0.753 nan 8.150 nan 0.000 0.479 59 H N -0.591 118.447 119.070 -0.053 0.000 2.661 59 H HA 0.280 4.836 4.556 -0.000 0.000 0.243 59 H C -1.243 174.081 175.328 -0.006 0.000 1.410 59 H CA -0.239 55.788 56.048 -0.034 0.000 1.509 59 H CB 0.357 30.161 29.762 0.070 0.000 1.761 59 H HN 0.138 nan 8.280 nan 0.000 0.576 60 T N 2.855 117.455 114.554 0.077 0.000 2.829 60 T HA 0.255 4.605 4.350 -0.000 0.000 0.280 60 T C -0.670 174.009 174.700 -0.036 0.000 0.999 60 T CA -0.702 61.458 62.100 0.101 0.000 0.983 60 T CB 1.190 70.105 68.868 0.079 0.000 0.968 60 T HN 0.466 nan 8.240 nan 0.000 0.446 61 H N 2.927 122.131 119.070 0.223 0.000 2.551 61 H HA 0.390 4.946 4.556 -0.000 0.000 0.321 61 H C -0.619 174.767 175.328 0.096 0.000 1.028 61 H CA -0.634 55.508 56.048 0.157 0.000 1.215 61 H CB 1.200 31.071 29.762 0.181 0.000 1.414 61 H HN 0.316 nan 8.280 nan 0.000 0.480 62 I N 2.827 123.450 120.570 0.088 0.000 2.362 62 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 62 I C 1.002 177.041 176.117 -0.131 0.000 0.994 62 I CA -0.319 60.933 61.300 -0.080 0.000 1.158 62 I CB 1.331 39.140 38.000 -0.318 0.000 1.315 62 I HN 0.452 nan 8.210 nan 0.000 0.451 70 W N 2.167 123.153 121.300 -0.523 0.000 2.475 70 W HA 0.557 5.217 4.660 -0.000 0.000 0.317 70 W C -0.717 175.700 176.519 -0.171 0.000 1.046 70 W CA -0.136 56.976 57.345 -0.389 0.000 1.215 70 W CB 1.446 30.817 29.460 -0.149 0.000 1.335 70 W HN 0.175 nan 8.180 nan 0.000 0.471 71 E N 1.615 121.487 120.200 -0.547 0.000 1.778 71 E HA 0.496 4.846 4.350 -0.000 0.000 0.210 71 E C -0.898 175.334 176.600 -0.615 0.000 1.786 71 E CA -0.446 55.681 56.400 -0.455 0.000 1.085 71 E CB 1.158 30.742 29.700 -0.193 0.000 1.513 71 E HN 0.597 nan 8.360 nan 0.000 0.627 72 G N -0.894 107.670 108.800 -0.393 0.000 2.328 72 G HA2 0.273 4.233 3.960 -0.000 0.000 0.295 72 G HA3 0.273 4.233 3.960 -0.000 0.000 0.295 72 G C -0.674 174.082 174.900 -0.241 0.000 1.413 72 G CA -0.408 44.468 45.100 -0.373 0.000 0.817 72 G HN 0.319 nan 8.290 nan 0.000 0.546 73 Y N 0.030 120.272 120.300 -0.096 0.000 2.145 73 Y HA -0.060 4.490 4.550 -0.000 0.000 0.286 73 Y C 2.843 178.684 175.900 -0.099 0.000 1.145 73 Y CA 2.225 60.283 58.100 -0.069 0.000 1.148 73 Y CB -0.128 38.307 38.460 -0.040 0.000 0.981 73 Y HN 0.739 nan 8.280 nan 0.000 0.507 74 E N -0.538 119.686 120.200 0.039 0.000 2.035 74 E HA -0.268 4.082 4.350 -0.000 0.000 0.204 74 E C 2.247 178.787 176.600 -0.101 0.000 1.025 74 E CA 2.599 58.968 56.400 -0.053 0.000 0.835 74 E CB -0.248 29.403 29.700 -0.082 0.000 0.764 74 E HN 0.595 nan 8.360 nan 0.000 0.457 75 T N -2.016 112.472 114.554 -0.109 0.000 2.770 75 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 75 T C 2.074 176.755 174.700 -0.031 0.000 1.039 75 T CA 1.102 63.143 62.100 -0.098 0.000 1.142 75 T CB -0.846 67.963 68.868 -0.098 0.000 0.868 75 T HN 0.235 nan 8.240 nan 0.000 0.435 76 G N 0.493 109.296 108.800 0.005 0.000 2.422 76 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 76 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 76 G C 1.729 176.644 174.900 0.025 0.000 1.146 76 G CA 1.277 46.417 45.100 0.067 0.000 0.769 76 G HN 0.520 nan 8.290 nan 0.000 0.547 77 T N -0.105 114.455 114.554 0.009 0.000 2.951 77 T HA -0.003 4.347 4.350 -0.000 0.000 0.268 77 T C 2.567 177.250 174.700 -0.028 0.000 1.073 77 T CA 0.849 62.950 62.100 0.002 0.000 1.134 77 T CB -0.044 68.836 68.868 0.021 0.000 0.884 77 T HN 0.269 nan 8.240 nan 0.000 0.479 78 R N 0.485 120.930 120.500 -0.092 0.000 2.119 78 R HA 0.217 4.557 4.340 -0.000 0.000 0.222 78 R C 2.680 178.989 176.300 0.015 0.000 1.088 78 R CA 0.962 56.970 56.100 -0.152 0.000 0.984 78 R CB -0.209 29.756 30.300 -0.560 0.000 0.884 78 R HN 0.268 nan 8.270 nan 0.000 0.447 79 A N 1.206 124.006 122.820 -0.033 0.000 1.930 79 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 79 A C 2.310 179.862 177.584 -0.053 0.000 1.175 79 A CA 1.611 53.609 52.037 -0.065 0.000 0.627 79 A CB -0.555 18.436 19.000 -0.014 0.000 0.815 79 A HN 0.371 nan 8.150 nan 0.000 0.443 80 A N 0.016 122.823 122.820 -0.023 0.000 1.855 80 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 80 A C 2.541 180.102 177.584 -0.039 0.000 1.191 80 A CA 2.116 54.137 52.037 -0.028 0.000 0.613 80 A CB -1.156 17.836 19.000 -0.014 0.000 0.829 80 A HN 1.067 nan 8.150 nan 0.000 0.442 81 A N -0.258 122.563 122.820 0.002 0.000 1.908 81 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 81 A C 2.146 179.623 177.584 -0.177 0.000 1.181 81 A CA 2.161 54.204 52.037 0.011 0.000 0.627 81 A CB -0.496 18.610 19.000 0.177 0.000 0.818 81 A HN 0.557 nan 8.150 nan 0.000 0.445 82 K N -0.741 119.466 120.400 -0.322 0.000 2.211 82 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 82 K C 1.679 177.933 176.600 -0.576 0.000 1.050 82 K CA 1.140 56.837 56.287 -0.982 0.000 0.945 82 K CB -0.380 31.672 32.500 -0.747 0.000 0.732 82 K HN 0.416 nan 8.250 nan 0.000 0.451 83 G N -0.716 107.926 108.800 -0.264 0.000 2.920 83 G HA2 0.097 4.057 3.960 -0.000 0.000 0.208 83 G HA3 0.097 4.057 3.960 -0.000 0.000 0.208 83 G C 0.757 175.613 174.900 -0.072 0.000 1.159 83 G CA 0.342 45.364 45.100 -0.130 0.000 0.784 83 G HN 0.479 nan 8.290 nan 0.000 0.535 84 G N -0.306 108.441 108.800 -0.088 0.000 2.132 84 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.234 84 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.234 84 G C 0.187 175.085 174.900 -0.003 0.000 0.989 84 G CA 0.025 45.113 45.100 -0.021 0.000 0.676 84 G HN 0.456 nan 8.290 nan 0.000 0.522 85 I N 1.798 122.357 120.570 -0.018 0.000 2.315 85 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 85 I C 1.648 177.751 176.117 -0.023 0.000 1.006 85 I CA 0.162 61.453 61.300 -0.014 0.000 1.265 85 I CB 1.567 39.560 38.000 -0.011 0.000 1.387 85 I HN 0.210 nan 8.210 nan 0.000 0.475 86 T N -0.231 114.304 114.554 -0.032 0.000 3.015 86 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 86 T C 0.774 175.439 174.700 -0.059 0.000 1.057 86 T CA 0.183 62.253 62.100 -0.050 0.000 1.066 86 T CB 0.291 69.115 68.868 -0.072 0.000 0.959 86 T HN 0.517 nan 8.240 nan 0.000 0.488 93 L N 1.838 123.171 121.223 0.184 0.000 2.645 93 L HA 0.149 4.489 4.340 -0.000 0.000 0.234 93 L C 1.608 178.592 176.870 0.189 0.000 1.165 93 L CA 0.807 55.762 54.840 0.191 0.000 0.944 93 L CB -0.553 41.647 42.059 0.235 0.000 1.149 93 L HN 0.296 nan 8.230 nan 0.000 0.446 94 N N -0.775 118.069 118.700 0.240 0.000 2.414 94 N HA -0.091 4.649 4.740 -0.000 0.000 0.189 94 N C 0.709 176.319 175.510 0.167 0.000 1.039 94 N CA -0.308 52.882 53.050 0.233 0.000 0.889 94 N CB -0.323 38.392 38.487 0.380 0.000 1.085 94 N HN 0.194 nan 8.380 nan 0.000 0.442 95 Q N 0.720 120.603 119.800 0.137 0.000 2.498 95 Q HA -0.116 4.224 4.340 -0.000 0.000 0.299 95 Q C 0.971 177.034 176.000 0.106 0.000 1.178 95 Q CA 0.147 56.008 55.803 0.098 0.000 0.997 95 Q CB 0.846 29.620 28.738 0.059 0.000 1.306 95 Q HN 0.434 nan 8.270 nan 0.000 0.468 96 L N 1.022 122.309 121.223 0.107 0.000 1.938 96 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 96 L C -0.913 176.003 176.870 0.076 0.000 1.085 96 L CA 0.522 55.422 54.840 0.100 0.000 0.760 96 L CB -0.948 41.174 42.059 0.105 0.000 0.888 96 L HN 0.690 nan 8.230 nan 0.000 0.433 97 P HA 0.041 nan 4.420 nan 0.000 0.264 97 P C -0.964 176.364 177.300 0.048 0.000 1.236 97 P CA 0.170 63.298 63.100 0.047 0.000 0.811 97 P CB 0.443 32.159 31.700 0.026 0.000 0.840 98 A N 4.228 127.090 122.820 0.070 0.000 2.477 98 A HA 0.215 4.535 4.320 -0.000 0.000 0.246 98 A C 0.727 178.333 177.584 0.036 0.000 1.078 98 A CA 0.046 52.126 52.037 0.072 0.000 0.770 98 A CB -0.335 18.730 19.000 0.109 0.000 1.011 98 A HN 0.504 nan 8.150 nan 0.000 0.494 99 T N 2.685 117.241 114.554 0.003 0.000 3.182 99 T HA 0.316 4.666 4.350 -0.000 0.000 0.274 99 T C 1.154 175.828 174.700 -0.043 0.000 0.997 99 T CA 0.548 62.614 62.100 -0.058 0.000 1.082 99 T CB -0.497 68.310 68.868 -0.102 0.000 1.005 99 T HN 1.136 nan 8.240 nan 0.000 0.688 100 V N -0.326 119.581 119.914 -0.012 0.000 3.432 100 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 100 V C -0.022 176.082 176.094 0.017 0.000 1.464 100 V CA -0.244 62.065 62.300 0.014 0.000 1.046 100 V CB -0.095 31.753 31.823 0.040 0.000 0.887 100 V HN 0.707 nan 8.190 nan 0.000 0.441 101 D N -1.443 118.943 120.400 -0.023 0.000 2.738 101 D HA 0.246 4.886 4.640 -0.000 0.000 0.308 101 D C 0.658 176.908 176.300 -0.083 0.000 1.311 101 D CA -0.325 53.651 54.000 -0.039 0.000 0.799 101 D CB 1.275 42.068 40.800 -0.011 0.000 1.332 101 D HN -0.166 nan 8.370 nan 0.000 0.441 102 R N 0.343 120.796 120.500 -0.078 0.000 2.097 102 R HA -0.071 4.269 4.340 -0.000 0.000 0.236 102 R C 2.058 178.299 176.300 -0.098 0.000 1.135 102 R CA 2.985 59.036 56.100 -0.082 0.000 0.934 102 R CB -1.084 29.187 30.300 -0.048 0.000 0.846 102 R HN 0.540 nan 8.270 nan 0.000 0.431 103 A N -0.190 122.591 122.820 -0.064 0.000 1.883 103 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 103 A C 2.242 179.774 177.584 -0.086 0.000 1.186 103 A CA 2.349 54.351 52.037 -0.058 0.000 0.624 103 A CB -1.037 17.948 19.000 -0.026 0.000 0.822 103 A HN 0.645 nan 8.150 nan 0.000 0.444 104 S N -0.472 115.178 115.700 -0.085 0.000 2.402 104 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 104 S C 1.918 176.398 174.600 -0.199 0.000 1.021 104 S CA 1.215 59.357 58.200 -0.096 0.000 0.974 104 S CB -0.544 62.627 63.200 -0.048 0.000 0.800 104 S HN 0.515 nan 8.310 nan 0.000 0.484 105 I N 1.725 122.112 120.570 -0.306 0.000 2.333 105 I HA -0.094 4.076 4.170 -0.000 0.000 0.246 105 I C 2.479 178.074 176.117 -0.871 0.000 1.106 105 I CA 1.159 62.092 61.300 -0.612 0.000 1.411 105 I CB -0.125 37.480 38.000 -0.658 0.000 1.082 105 I HN 0.300 nan 8.210 nan 0.000 0.420 106 E N 0.418 120.317 120.200 -0.502 0.000 2.110 106 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 106 E C 2.087 178.586 176.600 -0.168 0.000 0.988 106 E CA 1.255 57.487 56.400 -0.280 0.000 0.804 106 E CB -0.194 29.454 29.700 -0.087 0.000 0.745 106 E HN 0.400 nan 8.360 nan 0.000 0.458 107 L N 1.760 122.892 121.223 -0.152 0.000 2.017 107 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 107 L C 2.390 179.227 176.870 -0.055 0.000 1.073 107 L CA 1.829 56.629 54.840 -0.066 0.000 0.745 107 L CB -0.262 41.769 42.059 -0.046 0.000 0.894 107 L HN -0.093 nan 8.230 nan 0.000 0.432 108 K N -1.223 119.093 120.400 -0.141 0.000 2.044 108 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 108 K C 2.051 178.683 176.600 0.053 0.000 1.049 108 K CA 1.918 58.177 56.287 -0.047 0.000 0.927 108 K CB -0.271 32.151 32.500 -0.131 0.000 0.713 108 K HN 0.216 nan 8.250 nan 0.000 0.443 109 F N 2.289 122.127 119.950 -0.188 0.000 2.046 109 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 109 F C 2.110 177.869 175.800 -0.069 0.000 1.123 109 F CA 1.374 59.203 58.000 -0.284 0.000 1.199 109 F CB -1.175 37.593 39.000 -0.386 0.000 0.972 109 F HN 0.154 nan 8.300 nan 0.000 0.474 110 D N 0.165 120.657 120.400 0.154 0.000 2.158 110 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 110 D C 2.310 178.664 176.300 0.091 0.000 0.995 110 D CA 1.601 55.660 54.000 0.097 0.000 0.846 110 D CB -0.747 40.090 40.800 0.062 0.000 0.941 110 D HN 0.261 nan 8.370 nan 0.000 0.456 111 A N 0.945 123.828 122.820 0.106 0.000 1.898 111 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 111 A C 2.242 179.903 177.584 0.127 0.000 1.181 111 A CA 1.867 53.973 52.037 0.116 0.000 0.620 111 A CB -0.611 18.473 19.000 0.141 0.000 0.819 111 A HN 0.239 nan 8.150 nan 0.000 0.442 112 A N -0.800 122.100 122.820 0.133 0.000 2.239 112 A HA 0.134 4.454 4.320 -0.000 0.000 0.209 112 A C 1.183 178.737 177.584 -0.049 0.000 1.171 112 A CA 0.753 52.763 52.037 -0.045 0.000 0.768 112 A CB -0.412 18.346 19.000 -0.404 0.000 0.790 112 A HN 0.295 nan 8.150 nan 0.000 0.478 113 K N 0.658 121.078 120.400 0.032 0.000 2.473 113 K HA 0.170 4.490 4.320 -0.000 0.000 0.277 113 K C 1.168 177.750 176.600 -0.031 0.000 1.052 113 K CA 0.796 57.089 56.287 0.009 0.000 1.114 113 K CB -0.894 31.621 32.500 0.025 0.000 0.869 113 K HN 0.938 nan 8.250 nan 0.000 0.481 114 G N 3.635 112.398 108.800 -0.061 0.000 2.166 114 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 114 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 114 G C 0.722 175.574 174.900 -0.080 0.000 0.986 114 G CA 0.907 45.967 45.100 -0.068 0.000 0.683 114 G HN 0.635 nan 8.290 nan 0.000 0.527 115 K N -0.758 119.578 120.400 -0.106 0.000 2.354 115 K HA 0.419 4.739 4.320 -0.000 0.000 0.194 115 K C 1.166 177.693 176.600 -0.123 0.000 1.038 115 K CA -0.024 56.210 56.287 -0.088 0.000 1.052 115 K CB 0.228 32.712 32.500 -0.026 0.000 0.861 115 K HN 0.434 nan 8.250 nan 0.000 0.535 116 L N 1.372 122.465 121.223 -0.218 0.000 2.369 116 L HA 0.081 4.421 4.340 -0.000 0.000 0.279 116 L C 0.672 177.447 176.870 -0.158 0.000 1.108 116 L CA 0.003 54.700 54.840 -0.239 0.000 0.852 116 L CB 1.260 43.059 42.059 -0.432 0.000 1.169 116 L HN 0.131 nan 8.230 nan 0.000 0.452 117 T N 3.432 117.922 114.554 -0.106 0.000 3.044 117 T HA 0.200 4.550 4.350 -0.000 0.000 0.255 117 T C 0.548 175.216 174.700 -0.054 0.000 1.073 117 T CA 0.432 62.494 62.100 -0.063 0.000 1.125 117 T CB 0.032 68.874 68.868 -0.043 0.000 0.908 117 T HN 0.559 nan 8.240 nan 0.000 0.480 118 I N -1.910 118.612 120.570 -0.080 0.000 3.108 118 I HA 0.676 4.846 4.170 -0.000 0.000 0.312 118 I C -1.390 174.643 176.117 -0.141 0.000 1.095 118 I CA -1.383 59.868 61.300 -0.083 0.000 1.000 118 I CB 1.580 39.550 38.000 -0.050 0.000 1.229 118 I HN -0.328 nan 8.210 nan 0.000 0.454 119 D N 1.931 122.253 120.400 -0.129 0.000 2.344 119 D HA 0.618 5.258 4.640 -0.000 0.000 0.244 119 D C -0.535 175.679 176.300 -0.145 0.000 1.134 119 D CA 0.178 54.083 54.000 -0.159 0.000 0.930 119 D CB 1.672 42.401 40.800 -0.119 0.000 1.175 119 D HN 0.830 nan 8.370 nan 0.000 0.437 120 A N 0.740 123.462 122.820 -0.164 0.000 2.446 120 A HA 0.651 4.971 4.320 -0.000 0.000 0.282 120 A C -0.299 177.314 177.584 0.049 0.000 1.102 120 A CA -0.634 51.364 52.037 -0.065 0.000 0.737 120 A CB 0.983 19.929 19.000 -0.089 0.000 1.212 120 A HN 0.532 nan 8.150 nan 0.000 0.434 121 A N 2.025 124.853 122.820 0.012 0.000 2.272 121 A HA 0.740 5.060 4.320 -0.000 0.000 0.275 121 A C -0.048 177.557 177.584 0.034 0.000 1.096 121 A CA -0.290 51.752 52.037 0.008 0.000 0.822 121 A CB 0.441 19.404 19.000 -0.063 0.000 1.088 121 A HN 0.762 nan 8.150 nan 0.000 0.495 122 Q N -0.347 119.454 119.800 0.002 0.000 2.394 122 Q HA 0.596 4.936 4.340 -0.000 0.000 0.273 122 Q C -1.542 174.366 176.000 -0.152 0.000 1.089 122 Q CA -0.372 55.419 55.803 -0.019 0.000 0.812 122 Q CB 2.172 30.947 28.738 0.062 0.000 1.353 122 Q HN 0.639 nan 8.270 nan 0.000 0.438 123 L N 0.481 121.587 121.223 -0.195 0.000 2.346 123 L HA 0.709 5.049 4.340 -0.000 0.000 0.274 123 L C 0.522 177.182 176.870 -0.350 0.000 1.007 123 L CA -0.904 53.762 54.840 -0.291 0.000 0.818 123 L CB 2.062 43.963 42.059 -0.264 0.000 1.284 123 L HN 0.682 nan 8.230 nan 0.000 0.424 124 G N 0.676 109.088 108.800 -0.647 0.000 2.502 124 G HA2 0.586 4.546 3.960 -0.000 0.000 0.305 124 G HA3 0.586 4.546 3.960 -0.000 0.000 0.305 124 G C -0.452 174.270 174.900 -0.297 0.000 1.190 124 G CA -0.463 44.243 45.100 -0.656 0.000 0.933 124 G HN 0.694 nan 8.290 nan 0.000 0.503 125 G N -0.951 107.826 108.800 -0.039 0.000 2.379 125 G HA2 0.509 4.469 3.960 -0.000 0.000 0.327 125 G HA3 0.509 4.469 3.960 -0.000 0.000 0.327 125 G C -1.078 173.955 174.900 0.222 0.000 1.145 125 G CA -0.477 44.687 45.100 0.107 0.000 0.905 125 G HN 0.674 nan 8.290 nan 0.000 0.466 126 L N 4.115 125.469 121.223 0.219 0.000 2.262 126 L HA 0.690 5.030 4.340 -0.000 0.000 0.288 126 L C 0.042 176.939 176.870 0.045 0.000 1.035 126 L CA -0.754 54.157 54.840 0.118 0.000 0.820 126 L CB 1.018 43.136 42.059 0.097 0.000 1.204 126 L HN 0.486 nan 8.230 nan 0.000 0.424 127 V N 1.723 121.580 119.914 -0.096 0.000 3.126 127 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 127 V C 1.042 177.009 176.094 -0.213 0.000 1.138 127 V CA 0.029 62.221 62.300 -0.180 0.000 1.034 127 V CB 1.146 32.709 31.823 -0.432 0.000 1.075 127 V HN 0.780 nan 8.190 nan 0.000 0.442 128 S N 0.500 116.134 115.700 -0.110 0.000 2.400 128 S HA -0.228 4.242 4.470 -0.000 0.000 0.232 128 S C 1.397 176.019 174.600 0.036 0.000 1.025 128 S CA 2.026 60.234 58.200 0.014 0.000 0.993 128 S CB -0.987 62.292 63.200 0.131 0.000 0.808 128 S HN 1.416 nan 8.310 nan 0.000 0.478 129 Y N 1.744 122.078 120.300 0.056 0.000 2.485 129 Y HA 0.508 5.058 4.550 -0.000 0.000 0.260 129 Y C 0.985 176.908 175.900 0.039 0.000 1.173 129 Y CA -0.395 57.734 58.100 0.048 0.000 1.252 129 Y CB -0.573 37.914 38.460 0.044 0.000 1.123 129 Y HN 0.413 nan 8.280 nan 0.000 0.524 130 N N 0.604 119.209 118.700 -0.158 0.000 2.197 130 N HA 0.084 4.824 4.740 -0.000 0.000 0.228 130 N C 0.661 176.137 175.510 -0.057 0.000 1.212 130 N CA -0.117 52.898 53.050 -0.059 0.000 0.883 130 N CB -0.874 37.542 38.487 -0.119 0.000 1.107 130 N HN 0.512 nan 8.380 nan 0.000 0.519 131 I N 1.381 121.909 120.570 -0.071 0.000 2.530 131 I HA -0.265 3.905 4.170 -0.000 0.000 0.257 131 I C 1.643 177.724 176.117 -0.060 0.000 1.179 131 I CA 1.577 62.814 61.300 -0.105 0.000 1.440 131 I CB -0.117 37.811 38.000 -0.120 0.000 1.087 131 I HN 0.213 nan 8.210 nan 0.000 0.440 132 D N 0.628 121.031 120.400 0.005 0.000 2.289 132 D HA -0.132 4.508 4.640 -0.000 0.000 0.207 132 D C 1.982 178.356 176.300 0.124 0.000 0.966 132 D CA 0.583 54.618 54.000 0.059 0.000 0.868 132 D CB -0.139 40.705 40.800 0.074 0.000 0.943 132 D HN 0.235 nan 8.370 nan 0.000 0.514 133 R N 0.120 120.647 120.500 0.045 0.000 2.300 133 R HA 0.323 4.663 4.340 -0.000 0.000 0.199 133 R C 2.363 178.562 176.300 -0.169 0.000 0.920 133 R CA -0.116 55.947 56.100 -0.061 0.000 1.046 133 R CB -0.297 29.982 30.300 -0.035 0.000 0.984 133 R HN 0.131 nan 8.270 nan 0.000 0.493 134 L N 1.302 122.481 121.223 -0.074 0.000 2.064 134 L HA -0.354 3.986 4.340 -0.000 0.000 0.216 134 L C 2.474 179.317 176.870 -0.044 0.000 1.077 134 L CA 1.995 56.770 54.840 -0.108 0.000 0.766 134 L CB -0.956 40.903 42.059 -0.335 0.000 0.890 134 L HN 0.495 nan 8.230 nan 0.000 0.435 135 H N -0.165 118.899 119.070 -0.009 0.000 2.457 135 H HA -0.169 4.387 4.556 -0.000 0.000 0.297 135 H C 1.681 177.054 175.328 0.075 0.000 1.092 135 H CA 1.557 57.620 56.048 0.026 0.000 1.309 135 H CB -0.484 29.279 29.762 0.001 0.000 1.382 135 H HN 0.522 nan 8.280 nan 0.000 0.535 136 E N 0.890 120.731 120.200 -0.599 0.000 2.031 136 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 136 E C 2.609 179.174 176.600 -0.058 0.000 0.994 136 E CA 1.120 57.338 56.400 -0.304 0.000 0.800 136 E CB 0.062 29.580 29.700 -0.303 0.000 0.752 136 E HN 0.415 nan 8.360 nan 0.000 0.447 137 L N 0.679 121.913 121.223 0.018 0.000 2.201 137 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 137 L C 2.211 179.134 176.870 0.088 0.000 1.105 137 L CA 0.973 55.830 54.840 0.029 0.000 0.775 137 L CB -0.266 41.773 42.059 -0.033 0.000 0.913 137 L HN 0.157 nan 8.230 nan 0.000 0.440 138 D N 0.237 120.762 120.400 0.208 0.000 2.144 138 D HA -0.211 4.429 4.640 -0.000 0.000 0.199 138 D C 2.001 178.391 176.300 0.151 0.000 0.984 138 D CA 1.236 55.354 54.000 0.197 0.000 0.834 138 D CB 0.244 41.163 40.800 0.199 0.000 0.955 138 D HN 0.257 nan 8.370 nan 0.000 0.465 139 E N -0.680 119.604 120.200 0.139 0.000 2.072 139 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 139 E C 2.253 178.980 176.600 0.212 0.000 0.985 139 E CA 0.696 57.193 56.400 0.161 0.000 0.801 139 E CB 0.124 29.895 29.700 0.118 0.000 0.750 139 E HN 0.131 nan 8.360 nan 0.000 0.452 140 V N -0.377 119.620 119.914 0.138 0.000 2.407 140 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 140 V C 1.493 177.671 176.094 0.141 0.000 1.055 140 V CA 1.641 64.031 62.300 0.150 0.000 1.049 140 V CB -0.312 31.549 31.823 0.063 0.000 0.662 140 V HN 0.585 nan 8.190 nan 0.000 0.455 141 G N 0.019 108.827 108.800 0.013 0.000 2.189 141 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.113 141 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.113 141 G C -0.005 174.813 174.900 -0.137 0.000 1.038 141 G CA -0.122 44.858 45.100 -0.200 0.000 0.704 141 G HN 0.864 nan 8.290 nan 0.000 0.490 142 V N -1.120 118.728 119.914 -0.109 0.000 3.376 142 V HA 0.652 4.772 4.120 -0.000 0.000 0.303 142 V C 1.780 177.809 176.094 -0.109 0.000 1.100 142 V CA 0.460 62.664 62.300 -0.160 0.000 1.126 142 V CB 1.455 33.068 31.823 -0.351 0.000 1.085 142 V HN 1.273 nan 8.190 nan 0.000 0.480 143 V N -1.259 118.598 119.914 -0.095 0.000 3.578 143 V HA 0.799 4.919 4.120 -0.000 0.000 0.290 143 V C 0.747 176.920 176.094 0.132 0.000 1.376 143 V CA 0.611 62.927 62.300 0.027 0.000 1.083 143 V CB -0.767 31.095 31.823 0.064 0.000 0.911 143 V HN 1.697 nan 8.190 nan 0.000 0.433 144 G N -0.757 108.052 108.800 0.014 0.000 2.356 144 G HA2 0.555 4.514 3.960 -0.000 0.000 0.294 144 G HA3 0.555 4.514 3.960 -0.000 0.000 0.294 144 G C -1.801 173.073 174.900 -0.043 0.000 1.423 144 G CA -0.591 44.597 45.100 0.147 0.000 0.806 144 G HN 0.035 nan 8.290 nan 0.000 0.527 148 F N 1.629 121.630 119.950 0.085 0.000 2.467 148 F HA 0.740 5.267 4.527 -0.000 0.000 0.336 148 F C 0.501 176.314 175.800 0.022 0.000 1.123 148 F CA -0.679 57.355 58.000 0.056 0.000 0.964 148 F CB 1.764 40.761 39.000 -0.005 0.000 1.136 148 F HN 0.669 nan 8.300 nan 0.000 0.447 163 D N 2.493 122.924 120.400 0.051 0.000 2.411 163 D HA 0.379 5.019 4.640 -0.000 0.000 0.251 163 D C 0.109 176.484 176.300 0.125 0.000 1.201 163 D CA -0.316 53.755 54.000 0.118 0.000 0.996 163 D CB 1.023 41.885 40.800 0.104 0.000 1.101 163 D HN 0.277 nan 8.370 nan 0.000 0.504 164 V N -1.507 118.499 119.914 0.153 0.000 2.628 164 V HA 0.452 4.572 4.120 -0.000 0.000 0.306 164 V C -0.144 176.048 176.094 0.163 0.000 1.045 164 V CA -1.170 61.221 62.300 0.151 0.000 0.905 164 V CB 1.331 33.259 31.823 0.175 0.000 0.997 164 V HN 0.606 nan 8.190 nan 0.000 0.436 165 N N 1.690 120.494 118.700 0.174 0.000 2.366 165 N HA 0.217 4.957 4.740 -0.000 0.000 0.277 165 N C 0.470 176.121 175.510 0.236 0.000 1.275 165 N CA -0.154 53.008 53.050 0.185 0.000 0.964 165 N CB 0.097 38.700 38.487 0.193 0.000 1.167 165 N HN 0.610 nan 8.380 nan 0.000 0.568 166 D N -1.283 119.262 120.400 0.241 0.000 2.144 166 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 166 D C 1.345 177.878 176.300 0.387 0.000 0.984 166 D CA 0.972 55.150 54.000 0.296 0.000 0.834 166 D CB -0.296 40.648 40.800 0.240 0.000 0.955 166 D HN 0.639 nan 8.370 nan 0.000 0.465 167 W N 1.626 123.039 121.300 0.188 0.000 2.379 167 W HA -0.194 4.466 4.660 -0.000 0.000 0.307 167 W C 1.878 178.520 176.519 0.206 0.000 1.200 167 W CA 1.018 58.480 57.345 0.196 0.000 1.297 167 W CB -0.027 29.510 29.460 0.129 0.000 1.140 167 W HN 0.018 nan 8.180 nan 0.000 0.507 168 Q N -0.337 119.463 119.800 -0.001 0.000 2.096 168 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 168 Q C 2.164 178.086 176.000 -0.129 0.000 0.982 168 Q CA 2.271 57.981 55.803 -0.155 0.000 0.850 168 Q CB -0.810 27.954 28.738 0.043 0.000 0.901 168 Q HN 0.289 nan 8.270 nan 0.000 0.422 169 F N 0.527 120.439 119.950 -0.063 0.000 2.102 169 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 169 F C 1.904 177.646 175.800 -0.096 0.000 1.105 169 F CA 1.244 59.216 58.000 -0.048 0.000 1.239 169 F CB -0.410 38.612 39.000 0.037 0.000 0.991 169 F HN 0.058 nan 8.300 nan 0.000 0.474 170 F N 1.330 121.128 119.950 -0.253 0.000 2.095 170 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 170 F C 2.381 177.863 175.800 -0.529 0.000 1.104 170 F CA 2.218 60.000 58.000 -0.363 0.000 1.232 170 F CB -0.719 38.203 39.000 -0.130 0.000 0.987 170 F HN -0.096 nan 8.300 nan 0.000 0.475 171 K N 0.501 120.412 120.400 -0.816 0.000 2.057 171 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 171 K C 2.337 178.536 176.600 -0.669 0.000 1.049 171 K CA 1.539 57.285 56.287 -0.902 0.000 0.931 171 K CB -1.254 30.599 32.500 -1.079 0.000 0.714 171 K HN 0.351 nan 8.250 nan 0.000 0.440 172 G N -0.292 108.165 108.800 -0.572 0.000 2.402 172 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 172 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 172 G C 1.597 176.171 174.900 -0.543 0.000 1.162 172 G CA 0.914 45.729 45.100 -0.474 0.000 0.777 172 G HN 0.413 nan 8.290 nan 0.000 0.539 173 A N 0.071 122.466 122.820 -0.709 0.000 1.969 173 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 173 A C 2.238 179.496 177.584 -0.543 0.000 1.169 173 A CA 1.922 53.561 52.037 -0.664 0.000 0.635 173 A CB -0.412 18.046 19.000 -0.902 0.000 0.810 173 A HN 0.452 nan 8.150 nan 0.000 0.445 174 Q N -0.520 118.885 119.800 -0.658 0.000 2.050 174 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 174 Q C 2.116 177.886 176.000 -0.383 0.000 0.980 174 Q CA 2.003 57.470 55.803 -0.561 0.000 0.840 174 Q CB -0.093 28.198 28.738 -0.745 0.000 0.898 174 Q HN 0.472 nan 8.270 nan 0.000 0.424 175 K N 0.529 120.701 120.400 -0.381 0.000 2.026 175 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 175 K C 1.880 178.318 176.600 -0.271 0.000 1.048 175 K CA 1.347 57.463 56.287 -0.286 0.000 0.929 175 K CB -0.486 31.848 32.500 -0.276 0.000 0.713 175 K HN 0.268 nan 8.250 nan 0.000 0.439 176 L N -0.336 120.684 121.223 -0.338 0.000 2.042 176 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 176 L C 2.435 179.189 176.870 -0.195 0.000 1.076 176 L CA 1.531 56.188 54.840 -0.305 0.000 0.749 176 L CB -0.959 40.892 42.059 -0.346 0.000 0.893 176 L HN 0.456 nan 8.230 nan 0.000 0.432 177 G N -0.462 108.213 108.800 -0.208 0.000 2.432 177 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 177 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 177 G C 1.432 176.260 174.900 -0.120 0.000 1.135 177 G CA 0.498 45.507 45.100 -0.152 0.000 0.767 177 G HN 0.436 nan 8.290 nan 0.000 0.550 178 E N -0.120 119.998 120.200 -0.137 0.000 2.152 178 E HA 0.060 4.410 4.350 -0.000 0.000 0.192 178 E C 2.290 178.847 176.600 -0.073 0.000 0.983 178 E CA 0.233 56.572 56.400 -0.101 0.000 0.818 178 E CB -0.102 29.531 29.700 -0.110 0.000 0.758 178 E HN 0.384 nan 8.360 nan 0.000 0.467 179 L N -0.138 121.036 121.223 -0.080 0.000 2.552 179 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 179 L C 1.166 178.028 176.870 -0.013 0.000 1.146 179 L CA 0.336 55.153 54.840 -0.038 0.000 0.858 179 L CB -0.168 41.865 42.059 -0.043 0.000 0.969 179 L HN 0.249 nan 8.230 nan 0.000 0.451 180 G N 0.705 109.487 108.800 -0.031 0.000 2.225 180 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 180 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 180 G C -0.105 174.801 174.900 0.010 0.000 1.060 180 G CA 0.082 45.174 45.100 -0.014 0.000 0.833 180 G HN 0.371 nan 8.290 nan 0.000 0.498 181 Q N 0.158 119.963 119.800 0.008 0.000 2.337 181 Q HA 0.659 4.999 4.340 -0.000 0.000 0.266 181 Q C -2.294 173.741 176.000 0.059 0.000 1.023 181 Q CA -2.094 53.754 55.803 0.075 0.000 0.829 181 Q CB 2.829 31.651 28.738 0.139 0.000 1.306 181 Q HN 0.258 nan 8.270 nan 0.000 0.449 182 P HA 0.168 nan 4.420 nan 0.000 0.279 182 P C -1.177 176.216 177.300 0.154 0.000 1.252 182 P CA -0.474 62.676 63.100 0.084 0.000 0.811 182 P CB 1.390 33.120 31.700 0.051 0.000 1.035 183 V N 3.304 123.293 119.914 0.123 0.000 2.459 183 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 183 V C -0.780 175.432 176.094 0.196 0.000 1.029 183 V CA -0.841 61.556 62.300 0.162 0.000 0.874 183 V CB 1.011 32.898 31.823 0.106 0.000 0.985 183 V HN 0.258 nan 8.190 nan 0.000 0.438 184 L N 7.066 128.402 121.223 0.187 0.000 2.307 184 L HA 0.686 5.026 4.340 -0.000 0.000 0.284 184 L C -0.349 176.541 176.870 0.032 0.000 1.023 184 L CA -0.116 54.812 54.840 0.146 0.000 0.810 184 L CB 1.880 44.021 42.059 0.137 0.000 1.231 184 L HN 0.447 nan 8.230 nan 0.000 0.423 185 V N 1.359 121.250 119.914 -0.038 0.000 2.588 185 V HA 0.295 4.415 4.120 -0.000 0.000 0.304 185 V C -0.627 175.345 176.094 -0.204 0.000 1.042 185 V CA -0.863 61.362 62.300 -0.124 0.000 0.877 185 V CB 1.691 33.448 31.823 -0.110 0.000 0.996 185 V HN 0.765 nan 8.190 nan 0.000 0.425 186 H N 3.678 122.524 119.070 -0.373 0.000 2.864 186 H HA 0.349 4.905 4.556 -0.000 0.000 0.281 186 H C -0.603 174.676 175.328 -0.082 0.000 1.093 186 H CA -0.247 55.663 56.048 -0.229 0.000 1.453 186 H CB 0.481 30.041 29.762 -0.336 0.000 1.462 186 H HN 0.738 nan 8.280 nan 0.000 0.480 187 C N 6.148 125.368 119.300 -0.133 0.000 2.176 187 C HA 0.386 4.846 4.460 -0.000 0.000 0.329 187 C C -0.159 174.808 174.990 -0.039 0.000 1.113 187 C CA -0.493 58.490 59.018 -0.059 0.000 1.562 187 C CB -1.337 26.339 27.740 -0.108 0.000 2.040 187 C HN 0.845 nan 8.230 nan 0.000 0.460 188 E N 1.360 121.615 120.200 0.093 0.000 2.335 188 E HA 0.140 4.490 4.350 -0.000 0.000 0.280 188 E C -1.059 175.576 176.600 0.058 0.000 0.918 188 E CA -0.410 56.023 56.400 0.055 0.000 0.765 188 E CB 1.421 31.209 29.700 0.147 0.000 1.218 188 E HN 0.641 nan 8.360 nan 0.000 0.425 189 N N 1.852 120.546 118.700 -0.010 0.000 2.466 189 N HA 0.135 4.875 4.740 -0.000 0.000 0.263 189 N C 0.743 176.250 175.510 -0.004 0.000 1.178 189 N CA 0.252 53.303 53.050 0.002 0.000 0.983 189 N CB 0.650 39.134 38.487 -0.005 0.000 1.331 189 N HN 0.573 nan 8.380 nan 0.000 0.500 190 A N 3.606 126.443 122.820 0.029 0.000 1.908 190 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 190 A C 1.899 179.486 177.584 0.004 0.000 1.181 190 A CA 1.003 53.051 52.037 0.018 0.000 0.627 190 A CB -0.604 18.412 19.000 0.027 0.000 0.818 190 A HN 0.707 nan 8.150 nan 0.000 0.445 191 L N 0.188 121.420 121.223 0.015 0.000 1.989 191 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 191 L C 2.265 179.142 176.870 0.012 0.000 1.071 191 L CA 2.069 56.920 54.840 0.018 0.000 0.749 191 L CB -0.515 41.563 42.059 0.030 0.000 0.890 191 L HN 0.458 nan 8.230 nan 0.000 0.431 192 I N -1.495 119.082 120.570 0.012 0.000 2.286 192 I HA -0.356 3.814 4.170 -0.000 0.000 0.248 192 I C 2.533 178.627 176.117 -0.038 0.000 1.115 192 I CA 1.207 62.513 61.300 0.011 0.000 1.392 192 I CB -0.566 37.454 38.000 0.032 0.000 1.065 192 I HN 0.402 nan 8.210 nan 0.000 0.418 193 C N 0.758 120.015 119.300 -0.072 0.000 2.432 193 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 193 C C 2.504 177.466 174.990 -0.047 0.000 1.249 193 C CA 0.791 59.753 59.018 -0.093 0.000 1.725 193 C CB -0.955 26.726 27.740 -0.097 0.000 2.028 193 C HN 0.530 nan 8.230 nan 0.000 0.477 194 D N 0.613 121.001 120.400 -0.020 0.000 2.104 194 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 194 D C 2.136 178.438 176.300 0.004 0.000 0.994 194 D CA 1.201 55.200 54.000 -0.002 0.000 0.830 194 D CB -0.532 40.268 40.800 0.001 0.000 0.959 194 D HN 0.529 nan 8.370 nan 0.000 0.452 195 E N 0.625 120.829 120.200 0.006 0.000 2.051 195 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 195 E C 2.577 179.184 176.600 0.013 0.000 0.991 195 E CA 0.297 56.705 56.400 0.013 0.000 0.799 195 E CB -0.386 29.327 29.700 0.022 0.000 0.748 195 E HN 0.360 nan 8.360 nan 0.000 0.449 196 L N 0.175 121.401 121.223 0.005 0.000 2.083 196 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 196 L C 2.483 179.354 176.870 0.001 0.000 1.083 196 L CA 1.209 56.051 54.840 0.003 0.000 0.752 196 L CB -0.672 41.376 42.059 -0.019 0.000 0.899 196 L HN 0.187 nan 8.230 nan 0.000 0.433 197 G N -0.593 108.207 108.800 -0.000 0.000 2.404 197 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 197 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 197 G C 1.426 176.344 174.900 0.030 0.000 1.174 197 G CA 0.446 45.561 45.100 0.025 0.000 0.780 197 G HN 0.246 nan 8.290 nan 0.000 0.537 198 E N 0.097 120.310 120.200 0.022 0.000 2.204 198 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 198 E C 2.232 178.843 176.600 0.018 0.000 0.990 198 E CA 0.858 57.270 56.400 0.020 0.000 0.821 198 E CB -0.063 29.646 29.700 0.015 0.000 0.750 198 E HN 0.668 nan 8.360 nan 0.000 0.477 199 E N -0.927 119.284 120.200 0.018 0.000 2.158 199 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 199 E C 1.800 178.411 176.600 0.018 0.000 0.982 199 E CA 0.717 57.128 56.400 0.017 0.000 0.823 199 E CB -0.014 29.697 29.700 0.019 0.000 0.766 199 E HN 0.271 nan 8.360 nan 0.000 0.468 200 A N 0.947 123.780 122.820 0.021 0.000 1.929 200 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 200 A C 2.021 179.619 177.584 0.023 0.000 1.176 200 A CA 1.322 53.373 52.037 0.024 0.000 0.628 200 A CB -0.232 18.788 19.000 0.034 0.000 0.816 200 A HN 0.025 nan 8.150 nan 0.000 0.444 201 K N -0.094 120.320 120.400 0.025 0.000 1.987 201 K HA -0.155 4.165 4.320 -0.000 0.000 0.216 201 K C 2.107 178.715 176.600 0.014 0.000 1.051 201 K CA 1.846 58.145 56.287 0.020 0.000 0.942 201 K CB -0.312 32.200 32.500 0.020 0.000 0.722 201 K HN 0.269 nan 8.250 nan 0.000 0.444 202 R N 0.901 121.408 120.500 0.013 0.000 2.113 202 R HA -0.138 4.202 4.340 -0.000 0.000 0.244 202 R C 1.928 178.233 176.300 0.008 0.000 1.142 202 R CA 2.001 58.106 56.100 0.009 0.000 0.953 202 R CB -0.382 29.923 30.300 0.009 0.000 0.860 202 R HN 0.424 nan 8.270 nan 0.000 0.438 203 E N -1.104 119.102 120.200 0.010 0.000 2.511 203 E HA 0.069 4.419 4.350 -0.000 0.000 0.196 203 E C 0.742 177.346 176.600 0.007 0.000 1.066 203 E CA 0.429 56.834 56.400 0.008 0.000 0.871 203 E CB 0.184 29.890 29.700 0.009 0.000 0.863 203 E HN 0.559 nan 8.360 nan 0.000 0.520 204 G N 1.992 110.797 108.800 0.007 0.000 2.162 204 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 204 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 204 G C 0.193 175.097 174.900 0.006 0.000 0.976 204 G CA 0.020 45.124 45.100 0.005 0.000 0.655 204 G HN 0.163 nan 8.290 nan 0.000 0.533 205 R N -0.164 120.343 120.500 0.011 0.000 2.248 205 R HA 0.505 4.845 4.340 -0.000 0.000 0.337 205 R C 0.727 177.040 176.300 0.022 0.000 1.106 205 R CA 0.216 56.324 56.100 0.014 0.000 0.959 205 R CB 1.384 31.695 30.300 0.017 0.000 1.075 205 R HN 0.277 nan 8.270 nan 0.000 0.480 206 V N 2.677 122.600 119.914 0.015 0.000 3.070 206 V HA 0.142 4.262 4.120 -0.000 0.000 0.345 206 V C 0.005 176.101 176.094 0.005 0.000 1.403 206 V CA 0.117 62.428 62.300 0.018 0.000 1.155 206 V CB 0.799 32.627 31.823 0.008 0.000 1.140 206 V HN 0.682 nan 8.190 nan 0.000 0.505 207 T N 0.618 115.174 114.554 0.003 0.000 2.828 207 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 207 T C 1.511 176.178 174.700 -0.054 0.000 1.019 207 T CA 0.555 62.642 62.100 -0.022 0.000 1.031 207 T CB 1.634 70.500 68.868 -0.002 0.000 1.001 207 T HN 0.512 nan 8.240 nan 0.000 0.531 208 A N 1.594 124.300 122.820 -0.191 0.000 1.858 208 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 208 A C 1.941 179.371 177.584 -0.257 0.000 1.190 208 A CA 1.887 53.614 52.037 -0.517 0.000 0.617 208 A CB -1.200 17.151 19.000 -1.082 0.000 0.827 208 A HN 0.975 nan 8.150 nan 0.000 0.443 209 H N 0.250 119.198 119.070 -0.203 0.000 2.426 209 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 209 H C 1.552 176.856 175.328 -0.040 0.000 1.107 209 H CA 1.811 57.805 56.048 -0.089 0.000 1.298 209 H CB -0.036 29.687 29.762 -0.065 0.000 1.377 209 H HN 0.492 nan 8.280 nan 0.000 0.519 210 D N -0.782 119.668 120.400 0.082 0.000 2.149 210 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 210 D C 1.924 178.262 176.300 0.062 0.000 0.972 210 D CA 0.809 54.845 54.000 0.059 0.000 0.835 210 D CB -0.478 40.352 40.800 0.051 0.000 0.966 210 D HN 0.407 nan 8.370 nan 0.000 0.476 211 Y N 2.040 122.318 120.300 -0.035 0.000 2.145 211 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 211 Y C 2.184 178.093 175.900 0.014 0.000 1.145 211 Y CA 1.066 59.164 58.100 -0.003 0.000 1.148 211 Y CB -0.468 38.010 38.460 0.030 0.000 0.981 211 Y HN -0.237 nan 8.280 nan 0.000 0.507 212 V N 0.654 120.526 119.914 -0.069 0.000 2.332 212 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 212 V C 2.708 178.704 176.094 -0.164 0.000 1.055 212 V CA 1.944 64.160 62.300 -0.140 0.000 1.038 212 V CB -1.631 30.177 31.823 -0.026 0.000 0.651 212 V HN 0.576 nan 8.190 nan 0.000 0.450 213 A N 0.535 123.303 122.820 -0.087 0.000 2.019 213 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 213 A C 2.392 179.920 177.584 -0.093 0.000 1.164 213 A CA 1.931 53.933 52.037 -0.059 0.000 0.644 213 A CB -0.580 18.418 19.000 -0.004 0.000 0.805 213 A HN 0.705 nan 8.150 nan 0.000 0.449 214 S N -1.922 113.694 115.700 -0.140 0.000 2.603 214 S HA 0.161 4.631 4.470 -0.000 0.000 0.220 214 S C 0.861 175.322 174.600 -0.232 0.000 0.967 214 S CA 0.231 58.344 58.200 -0.144 0.000 0.920 214 S CB -0.016 63.120 63.200 -0.106 0.000 0.773 214 S HN 0.295 nan 8.310 nan 0.000 0.529 215 R N 2.361 122.681 120.500 -0.301 0.000 2.886 215 R HA 0.447 4.787 4.340 -0.000 0.000 0.306 215 R C -2.848 173.282 176.300 -0.283 0.000 1.300 215 R CA -2.455 53.449 56.100 -0.325 0.000 1.441 215 R CB 0.718 30.772 30.300 -0.410 0.000 1.328 215 R HN 0.372 nan 8.270 nan 0.000 0.629 216 P HA -0.029 nan 4.420 nan 0.000 0.272 216 P C 0.980 178.113 177.300 -0.278 0.000 1.230 216 P CA -0.126 62.833 63.100 -0.235 0.000 0.788 216 P CB 1.233 32.842 31.700 -0.152 0.000 0.949 217 V N 1.794 121.632 119.914 -0.125 0.000 2.370 217 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 217 V C 2.289 178.340 176.094 -0.071 0.000 1.068 217 V CA 2.643 64.888 62.300 -0.090 0.000 1.061 217 V CB -1.702 30.108 31.823 -0.022 0.000 0.656 217 V HN 0.660 nan 8.190 nan 0.000 0.455 218 F N 2.059 121.982 119.950 -0.045 0.000 2.333 218 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 218 F C 2.377 178.155 175.800 -0.036 0.000 1.083 218 F CA 1.530 59.508 58.000 -0.038 0.000 1.395 218 F CB -1.717 37.266 39.000 -0.030 0.000 1.056 218 F HN 0.232 nan 8.300 nan 0.000 0.529 219 T N -1.963 112.193 114.554 -0.662 0.000 2.951 219 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 219 T C 1.705 176.295 174.700 -0.184 0.000 1.073 219 T CA 1.192 63.031 62.100 -0.436 0.000 1.134 219 T CB -0.579 67.989 68.868 -0.500 0.000 0.884 219 T HN 0.683 nan 8.240 nan 0.000 0.479 220 E N 0.706 120.804 120.200 -0.171 0.000 2.086 220 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 220 E C 2.128 178.686 176.600 -0.071 0.000 0.975 220 E CA 0.611 56.939 56.400 -0.120 0.000 0.813 220 E CB -0.099 29.512 29.700 -0.148 0.000 0.768 220 E HN 0.355 nan 8.360 nan 0.000 0.457 221 V N 2.042 121.933 119.914 -0.039 0.000 2.358 221 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 221 V C 2.564 178.670 176.094 0.019 0.000 1.047 221 V CA 2.006 64.304 62.300 -0.003 0.000 1.035 221 V CB -0.481 31.358 31.823 0.027 0.000 0.658 221 V HN 0.374 nan 8.190 nan 0.000 0.452 222 E N 0.716 120.947 120.200 0.052 0.000 2.077 222 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 222 E C 2.257 178.872 176.600 0.025 0.000 0.989 222 E CA 1.748 58.185 56.400 0.062 0.000 0.800 222 E CB -0.175 29.597 29.700 0.120 0.000 0.746 222 E HN 0.512 nan 8.360 nan 0.000 0.452 223 A N 1.265 124.086 122.820 0.002 0.000 1.877 223 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 223 A C 2.451 180.013 177.584 -0.036 0.000 1.186 223 A CA 1.427 53.453 52.037 -0.019 0.000 0.620 223 A CB -0.715 18.270 19.000 -0.024 0.000 0.822 223 A HN 0.309 nan 8.150 nan 0.000 0.443 224 I N -0.939 119.608 120.570 -0.039 0.000 2.163 224 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 224 I C 2.823 178.937 176.117 -0.004 0.000 1.085 224 I CA 1.459 62.735 61.300 -0.040 0.000 1.347 224 I CB -0.363 37.608 38.000 -0.048 0.000 1.044 224 I HN 0.310 nan 8.210 nan 0.000 0.408 225 R N 0.328 120.834 120.500 0.011 0.000 2.096 225 R HA -0.252 4.088 4.340 -0.000 0.000 0.240 225 R C 2.438 178.781 176.300 0.071 0.000 1.139 225 R CA 2.014 58.136 56.100 0.037 0.000 0.952 225 R CB -0.438 29.877 30.300 0.024 0.000 0.854 225 R HN 0.305 nan 8.270 nan 0.000 0.436 226 R N 0.651 121.182 120.500 0.052 0.000 2.073 226 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 226 R C 2.012 178.375 176.300 0.105 0.000 1.134 226 R CA 1.620 57.771 56.100 0.085 0.000 0.952 226 R CB -0.545 29.780 30.300 0.042 0.000 0.850 226 R HN 0.012 nan 8.270 nan 0.000 0.433 227 V N 1.268 121.181 119.914 -0.002 0.000 2.343 227 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 227 V C 2.427 178.600 176.094 0.131 0.000 1.051 227 V CA 1.869 64.141 62.300 -0.048 0.000 1.036 227 V CB -0.499 31.191 31.823 -0.221 0.000 0.654 227 V HN 0.340 nan 8.190 nan 0.000 0.451 228 L N -1.306 119.980 121.223 0.105 0.000 2.042 228 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 228 L C 2.491 179.463 176.870 0.169 0.000 1.076 228 L CA 2.199 57.112 54.840 0.122 0.000 0.749 228 L CB -0.668 41.449 42.059 0.096 0.000 0.893 228 L HN 0.408 nan 8.230 nan 0.000 0.432 229 Y N 0.377 120.730 120.300 0.089 0.000 2.163 229 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 229 Y C 2.364 178.354 175.900 0.150 0.000 1.136 229 Y CA 1.380 59.538 58.100 0.096 0.000 1.147 229 Y CB -0.185 38.317 38.460 0.071 0.000 0.987 229 Y HN -0.032 nan 8.280 nan 0.000 0.509 230 L N -0.461 120.881 121.223 0.198 0.000 2.017 230 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 230 L C 2.740 179.733 176.870 0.204 0.000 1.073 230 L CA 1.301 56.286 54.840 0.241 0.000 0.745 230 L CB -1.031 41.334 42.059 0.510 0.000 0.894 230 L HN 0.323 nan 8.230 nan 0.000 0.432 231 A N 0.109 123.082 122.820 0.256 0.000 1.933 231 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 231 A C 2.389 179.970 177.584 -0.005 0.000 1.175 231 A CA 2.029 54.124 52.037 0.097 0.000 0.628 231 A CB -0.454 18.660 19.000 0.189 0.000 0.814 231 A HN 0.398 nan 8.150 nan 0.000 0.444 232 K N -0.243 120.147 120.400 -0.017 0.000 2.057 232 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 232 K C 1.651 178.193 176.600 -0.097 0.000 1.050 232 K CA 1.657 57.907 56.287 -0.061 0.000 0.935 232 K CB -0.238 32.222 32.500 -0.067 0.000 0.715 232 K HN 0.210 nan 8.250 nan 0.000 0.439 233 V N 1.292 121.113 119.914 -0.154 0.000 2.548 233 V HA -0.127 3.993 4.120 -0.000 0.000 0.249 233 V C 2.328 178.473 176.094 0.085 0.000 1.055 233 V CA 1.736 63.995 62.300 -0.070 0.000 1.065 233 V CB -0.375 31.369 31.823 -0.132 0.000 0.681 233 V HN 0.491 nan 8.190 nan 0.000 0.462 234 A N -0.212 122.630 122.820 0.036 0.000 2.168 234 A HA 0.315 4.635 4.320 -0.000 0.000 0.215 234 A C 1.950 179.411 177.584 -0.206 0.000 1.152 234 A CA 1.016 52.909 52.037 -0.240 0.000 0.716 234 A CB -0.649 18.047 19.000 -0.508 0.000 0.794 234 A HN 1.265 nan 8.150 nan 0.000 0.465 235 G N -1.709 107.021 108.800 -0.117 0.000 2.225 235 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.264 235 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.264 235 G C 0.039 174.869 174.900 -0.117 0.000 1.060 235 G CA 0.290 45.331 45.100 -0.099 0.000 0.833 235 G HN 1.130 nan 8.290 nan 0.000 0.498 236 C N 0.133 119.359 119.300 -0.124 0.000 2.379 236 C HA 0.809 5.269 4.460 -0.000 0.000 0.323 236 C C 1.050 176.005 174.990 -0.060 0.000 1.262 236 C CA -1.249 57.696 59.018 -0.121 0.000 1.581 236 C CB 0.800 28.420 27.740 -0.199 0.000 2.221 236 C HN 0.863 nan 8.230 nan 0.000 0.497 237 R N 3.683 124.156 120.500 -0.045 0.000 2.623 237 R HA 0.495 4.835 4.340 -0.000 0.000 0.271 237 R C -1.014 175.295 176.300 0.016 0.000 1.043 237 R CA 0.153 56.241 56.100 -0.019 0.000 1.083 237 R CB 0.432 30.713 30.300 -0.032 0.000 0.974 237 R HN 0.725 nan 8.270 nan 0.000 0.436 238 L N 3.098 124.343 121.223 0.037 0.000 2.370 238 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 238 L C -1.544 175.391 176.870 0.107 0.000 1.002 238 L CA -0.507 54.382 54.840 0.082 0.000 0.818 238 L CB 1.986 44.096 42.059 0.086 0.000 1.325 238 L HN 0.811 nan 8.230 nan 0.000 0.418 239 H N 4.125 123.208 119.070 0.021 0.000 2.823 239 H HA 0.480 5.036 4.556 -0.000 0.000 0.332 239 H C -1.651 173.680 175.328 0.004 0.000 0.980 239 H CA -0.662 55.392 56.048 0.012 0.000 1.286 239 H CB 1.857 31.654 29.762 0.059 0.000 1.541 239 H HN 0.490 nan 8.280 nan 0.000 0.521 240 V N 5.771 125.443 119.914 -0.404 0.000 2.432 240 V HA 0.072 4.192 4.120 -0.000 0.000 0.271 240 V C 0.743 176.550 176.094 -0.479 0.000 1.046 240 V CA -0.409 61.690 62.300 -0.335 0.000 0.945 240 V CB 0.370 32.059 31.823 -0.222 0.000 0.992 240 V HN 0.780 nan 8.190 nan 0.000 0.471 241 C N 4.706 123.765 119.300 -0.402 0.000 2.595 241 C HA 0.270 4.730 4.460 -0.000 0.000 0.384 241 C C 0.796 175.473 174.990 -0.523 0.000 1.289 241 C CA -0.593 58.150 59.018 -0.458 0.000 2.372 241 C CB -0.316 27.078 27.740 -0.578 0.000 2.593 241 C HN 1.162 nan 8.230 nan 0.000 0.639 242 H N -0.838 118.231 119.070 -0.002 0.000 1.637 242 H HA -0.066 4.490 4.556 -0.000 0.000 0.314 242 H C -0.580 174.606 175.328 -0.237 0.000 0.766 242 H CA -0.018 56.002 56.048 -0.046 0.000 1.056 242 H CB -1.824 27.974 29.762 0.061 0.000 1.475 242 H HN 0.303 nan 8.280 nan 0.000 0.246 243 V N 2.618 122.459 119.914 -0.122 0.000 2.555 243 V HA 0.123 4.243 4.120 -0.000 0.000 0.286 243 V C 1.430 177.222 176.094 -0.504 0.000 1.044 243 V CA 0.524 62.681 62.300 -0.239 0.000 1.026 243 V CB 1.418 33.136 31.823 -0.175 0.000 0.981 243 V HN 0.966 nan 8.190 nan 0.000 0.480 244 S N 1.937 117.266 115.700 -0.617 0.000 2.511 244 S HA 0.152 4.622 4.470 -0.000 0.000 0.214 244 S C 0.641 174.959 174.600 -0.471 0.000 0.997 244 S CA 0.240 57.907 58.200 -0.888 0.000 0.908 244 S CB 0.258 62.948 63.200 -0.851 0.000 0.803 244 S HN 0.887 nan 8.310 nan 0.000 0.504 245 S N 0.707 116.221 115.700 -0.311 0.000 2.570 245 S HA 0.615 5.085 4.470 -0.000 0.000 0.286 245 S C -2.563 171.949 174.600 -0.146 0.000 1.099 245 S CA -1.373 56.708 58.200 -0.198 0.000 0.913 245 S CB 1.906 65.021 63.200 -0.142 0.000 1.085 245 S HN -0.008 nan 8.310 nan 0.000 0.480 246 P HA -0.016 nan 4.420 nan 0.000 0.223 246 P C 0.701 177.978 177.300 -0.040 0.000 1.151 246 P CA 1.058 64.125 63.100 -0.055 0.000 0.787 246 P CB 0.092 31.779 31.700 -0.021 0.000 0.788 247 E N 0.134 120.309 120.200 -0.043 0.000 2.150 247 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 247 E C 2.346 178.924 176.600 -0.036 0.000 0.985 247 E CA 1.434 57.818 56.400 -0.027 0.000 0.814 247 E CB -1.169 28.521 29.700 -0.017 0.000 0.752 247 E HN 0.270 nan 8.360 nan 0.000 0.466 248 G N 0.220 108.981 108.800 -0.064 0.000 2.394 248 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 248 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 248 G C 1.708 176.570 174.900 -0.063 0.000 1.165 248 G CA 0.716 45.772 45.100 -0.074 0.000 0.784 248 G HN 0.170 nan 8.290 nan 0.000 0.535 249 V N 0.744 120.620 119.914 -0.065 0.000 2.343 249 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 249 V C 2.617 178.698 176.094 -0.021 0.000 1.051 249 V CA 2.204 64.478 62.300 -0.044 0.000 1.036 249 V CB -0.536 31.269 31.823 -0.031 0.000 0.654 249 V HN 0.435 nan 8.190 nan 0.000 0.451 250 E N -0.400 119.792 120.200 -0.015 0.000 2.160 250 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 250 E C 2.327 178.926 176.600 -0.001 0.000 0.991 250 E CA 1.176 57.575 56.400 -0.002 0.000 0.810 250 E CB -0.044 29.656 29.700 0.001 0.000 0.742 250 E HN 0.569 nan 8.360 nan 0.000 0.466 251 E N 0.005 120.200 120.200 -0.008 0.000 2.047 251 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 251 E C 2.292 178.892 176.600 0.001 0.000 0.987 251 E CA 0.744 57.143 56.400 -0.001 0.000 0.799 251 E CB -0.290 29.406 29.700 -0.006 0.000 0.752 251 E HN 0.157 nan 8.360 nan 0.000 0.449 252 V N 1.450 121.357 119.914 -0.011 0.000 2.295 252 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 252 V C 2.409 178.504 176.094 0.001 0.000 1.049 252 V CA 2.192 64.486 62.300 -0.010 0.000 1.024 252 V CB -0.931 30.873 31.823 -0.030 0.000 0.648 252 V HN 0.280 nan 8.190 nan 0.000 0.447 253 T N 0.852 115.408 114.554 0.002 0.000 2.684 253 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 253 T C 1.949 176.657 174.700 0.013 0.000 1.036 253 T CA 2.078 64.184 62.100 0.010 0.000 1.148 253 T CB -0.328 68.548 68.868 0.013 0.000 0.863 253 T HN 0.690 nan 8.240 nan 0.000 0.436 254 R N 2.011 122.519 120.500 0.014 0.000 2.083 254 R HA 0.080 4.420 4.340 -0.000 0.000 0.237 254 R C 2.498 178.812 176.300 0.023 0.000 1.137 254 R CA 1.649 57.760 56.100 0.018 0.000 0.951 254 R CB -0.860 29.451 30.300 0.018 0.000 0.851 254 R HN 0.290 nan 8.270 nan 0.000 0.434 255 A N 1.339 124.174 122.820 0.025 0.000 1.933 255 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 255 A C 2.233 179.832 177.584 0.025 0.000 1.175 255 A CA 1.563 53.620 52.037 0.033 0.000 0.628 255 A CB -0.448 18.575 19.000 0.037 0.000 0.814 255 A HN 0.464 nan 8.150 nan 0.000 0.444 256 R N -0.562 119.949 120.500 0.017 0.000 2.092 256 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 256 R C 2.214 178.522 176.300 0.014 0.000 1.119 256 R CA 1.435 57.543 56.100 0.013 0.000 0.970 256 R CB -0.312 29.993 30.300 0.009 0.000 0.864 256 R HN 0.650 nan 8.270 nan 0.000 0.440 257 Q N 0.558 120.368 119.800 0.016 0.000 2.369 257 Q HA -0.110 4.230 4.340 -0.000 0.000 0.206 257 Q C 0.970 176.980 176.000 0.018 0.000 0.963 257 Q CA 0.929 56.742 55.803 0.016 0.000 0.894 257 Q CB 0.261 29.009 28.738 0.017 0.000 0.965 257 Q HN 0.459 nan 8.270 nan 0.000 0.475 258 E N -0.885 119.328 120.200 0.021 0.000 2.479 258 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 258 E C 0.745 177.358 176.600 0.021 0.000 1.049 258 E CA 0.285 56.700 56.400 0.025 0.000 0.870 258 E CB 0.543 30.264 29.700 0.034 0.000 0.944 258 E HN 0.460 nan 8.360 nan 0.000 0.492 259 G N 2.068 110.878 108.800 0.016 0.000 2.175 259 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.244 259 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.244 259 G C 0.197 175.102 174.900 0.009 0.000 0.982 259 G CA 0.216 45.323 45.100 0.011 0.000 0.641 259 G HN 0.350 nan 8.290 nan 0.000 0.527 260 Q N 0.638 120.446 119.800 0.013 0.000 2.352 260 Q HA 0.327 4.667 4.340 -0.000 0.000 0.260 260 Q C -0.618 175.384 176.000 0.004 0.000 0.976 260 Q CA -0.380 55.430 55.803 0.011 0.000 0.881 260 Q CB 0.450 29.201 28.738 0.022 0.000 1.235 260 Q HN 0.156 nan 8.270 nan 0.000 0.419 261 D N 5.018 125.417 120.400 -0.003 0.000 2.435 261 D HA 0.211 4.851 4.640 -0.000 0.000 0.230 261 D C -0.621 175.676 176.300 -0.004 0.000 1.215 261 D CA 0.130 54.124 54.000 -0.010 0.000 0.947 261 D CB -0.415 40.372 40.800 -0.020 0.000 1.048 261 D HN 0.503 nan 8.370 nan 0.000 0.512 262 I N -0.310 120.260 120.570 0.000 0.000 2.913 262 I HA 0.616 4.786 4.170 -0.000 0.000 0.302 262 I C -0.829 175.295 176.117 0.011 0.000 1.246 262 I CA -0.732 60.573 61.300 0.009 0.000 1.010 262 I CB 2.495 40.502 38.000 0.012 0.000 1.259 262 I HN 0.061 nan 8.210 nan 0.000 0.434 263 T N 1.046 115.621 114.554 0.036 0.000 2.865 263 T HA 0.826 5.176 4.350 -0.000 0.000 0.294 263 T C -0.401 174.290 174.700 -0.016 0.000 1.119 263 T CA -0.560 61.578 62.100 0.063 0.000 1.007 263 T CB 1.470 70.419 68.868 0.135 0.000 1.225 263 T HN 1.333 nan 8.240 nan 0.000 0.515 264 C N -0.205 119.063 119.300 -0.053 0.000 3.291 264 C HA 0.995 5.455 4.460 -0.000 0.000 0.316 264 C C -1.045 173.886 174.990 -0.098 0.000 1.391 264 C CA -0.847 58.027 59.018 -0.241 0.000 1.394 264 C CB 1.072 28.721 27.740 -0.152 0.000 1.744 264 C HN 1.407 nan 8.230 nan 0.000 0.461 265 E N 1.059 121.179 120.200 -0.134 0.000 2.433 265 E HA 0.822 5.172 4.350 -0.000 0.000 0.273 265 E C -0.950 175.675 176.600 0.042 0.000 0.950 265 E CA -0.374 56.055 56.400 0.049 0.000 0.796 265 E CB 2.061 31.873 29.700 0.187 0.000 1.330 265 E HN 0.875 nan 8.360 nan 0.000 0.455 266 S N -0.857 114.912 115.700 0.115 0.000 2.776 266 S HA 0.690 5.160 4.470 -0.000 0.000 0.292 266 S C -1.502 173.213 174.600 0.191 0.000 1.187 266 S CA -0.486 57.818 58.200 0.172 0.000 0.834 266 S CB 1.334 64.674 63.200 0.233 0.000 1.199 266 S HN 0.721 nan 8.310 nan 0.000 0.514 267 C N 1.960 121.381 119.300 0.202 0.000 2.802 267 C HA 0.557 5.017 4.460 -0.000 0.000 0.307 267 C C -1.581 173.362 174.990 -0.078 0.000 1.222 267 C CA -1.183 57.785 59.018 -0.084 0.000 1.580 267 C CB 1.542 28.959 27.740 -0.537 0.000 2.119 267 C HN 0.729 nan 8.230 nan 0.000 0.479 268 P HA -0.198 nan 4.420 nan 0.000 0.219 268 P C 1.192 178.566 177.300 0.124 0.000 1.146 268 P CA 1.753 64.913 63.100 0.100 0.000 0.808 268 P CB -0.254 31.486 31.700 0.067 0.000 0.779 269 H N -1.980 117.126 119.070 0.060 0.000 2.456 269 H HA -0.097 4.459 4.556 -0.000 0.000 0.296 269 H C 1.193 176.402 175.328 -0.197 0.000 1.079 269 H CA 0.940 56.950 56.048 -0.064 0.000 1.322 269 H CB -1.382 28.208 29.762 -0.286 0.000 1.388 269 H HN 0.202 nan 8.280 nan 0.000 0.538 270 Y N -0.477 119.759 120.300 -0.107 0.000 2.529 270 Y HA 0.104 4.654 4.550 -0.000 0.000 0.290 270 Y C 1.257 176.868 175.900 -0.482 0.000 1.177 270 Y CA -0.011 57.927 58.100 -0.270 0.000 1.305 270 Y CB -0.103 38.102 38.460 -0.424 0.000 1.047 270 Y HN 0.076 nan 8.280 nan 0.000 0.522 271 F N -2.271 117.659 119.950 -0.035 0.000 2.680 271 F HA 0.100 4.627 4.527 -0.000 0.000 0.290 271 F C 1.740 177.687 175.800 0.245 0.000 1.114 271 F CA 0.244 58.150 58.000 -0.156 0.000 1.333 271 F CB 0.191 38.859 39.000 -0.553 0.000 1.091 271 F HN -0.117 nan 8.300 nan 0.000 0.606 272 V N -2.202 117.952 119.914 0.400 0.000 3.477 272 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 272 V C -0.063 176.215 176.094 0.307 0.000 1.433 272 V CA -0.003 62.535 62.300 0.397 0.000 1.052 272 V CB -0.321 31.716 31.823 0.357 0.000 0.895 272 V HN -0.004 nan 8.190 nan 0.000 0.438 273 L N 1.573 122.945 121.223 0.248 0.000 2.350 273 L HA 0.797 5.137 4.340 -0.000 0.000 0.260 273 L C -1.166 175.798 176.870 0.157 0.000 1.015 273 L CA -0.623 54.328 54.840 0.184 0.000 0.821 273 L CB 2.301 44.435 42.059 0.125 0.000 1.370 273 L HN 0.414 nan 8.230 nan 0.000 0.416 274 D N -1.967 118.523 120.400 0.150 0.000 2.636 274 D HA 0.297 4.937 4.640 -0.000 0.000 0.275 274 D C 0.348 176.736 176.300 0.147 0.000 1.130 274 D CA -0.544 53.537 54.000 0.136 0.000 1.031 274 D CB 0.993 41.869 40.800 0.127 0.000 1.451 274 D HN 0.374 nan 8.370 nan 0.000 0.505 275 T N -0.729 113.876 114.554 0.085 0.000 2.759 275 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 275 T C 0.871 175.540 174.700 -0.051 0.000 1.042 275 T CA 1.600 63.681 62.100 -0.031 0.000 1.140 275 T CB -0.375 68.285 68.868 -0.348 0.000 0.864 275 T HN 0.416 nan 8.240 nan 0.000 0.455 276 D N 1.342 121.785 120.400 0.071 0.000 2.097 276 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 276 D C 2.404 178.790 176.300 0.144 0.000 0.989 276 D CA 1.091 55.196 54.000 0.176 0.000 0.827 276 D CB -0.280 40.621 40.800 0.168 0.000 0.966 276 D HN 0.500 nan 8.370 nan 0.000 0.456 277 Q N -0.637 119.250 119.800 0.144 0.000 2.167 277 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 277 Q C 1.987 178.101 176.000 0.189 0.000 0.970 277 Q CA 0.521 56.410 55.803 0.143 0.000 0.855 277 Q CB -0.150 28.669 28.738 0.135 0.000 0.911 277 Q HN 0.241 nan 8.270 nan 0.000 0.438 278 F N 2.199 122.154 119.950 0.008 0.000 2.134 278 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 278 F C 1.976 177.776 175.800 -0.000 0.000 1.097 278 F CA 1.792 59.780 58.000 -0.019 0.000 1.264 278 F CB -0.360 38.619 39.000 -0.035 0.000 1.001 278 F HN -0.003 nan 8.300 nan 0.000 0.479 279 E N 0.382 120.579 120.200 -0.004 0.000 2.110 279 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 279 E C 2.108 178.724 176.600 0.027 0.000 0.988 279 E CA 1.531 57.880 56.400 -0.085 0.000 0.804 279 E CB -0.222 29.509 29.700 0.051 0.000 0.745 279 E HN 0.476 nan 8.360 nan 0.000 0.458 280 E N -0.350 119.897 120.200 0.078 0.000 2.072 280 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 280 E C 1.890 178.535 176.600 0.073 0.000 0.982 280 E CA 1.136 57.577 56.400 0.068 0.000 0.803 280 E CB -0.072 29.671 29.700 0.072 0.000 0.755 280 E HN 0.338 nan 8.360 nan 0.000 0.453 281 I N -0.444 120.189 120.570 0.104 0.000 2.252 281 I HA -0.013 4.157 4.170 -0.000 0.000 0.245 281 I C 1.438 177.609 176.117 0.089 0.000 1.102 281 I CA 0.817 62.169 61.300 0.086 0.000 1.385 281 I CB -0.351 37.692 38.000 0.071 0.000 1.064 281 I HN 0.316 nan 8.210 nan 0.000 0.414 282 G N 0.407 109.297 108.800 0.150 0.000 2.428 282 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.202 282 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.202 282 G C 0.673 175.682 174.900 0.182 0.000 1.247 282 G CA 0.101 45.276 45.100 0.124 0.000 1.020 282 G HN 0.231 nan 8.290 nan 0.000 0.529 283 T N -0.404 114.205 114.554 0.092 0.000 2.946 283 T HA 0.009 4.359 4.350 -0.000 0.000 0.271 283 T C 2.424 177.106 174.700 -0.030 0.000 1.104 283 T CA 1.914 64.042 62.100 0.047 0.000 1.114 283 T CB -0.209 68.666 68.868 0.012 0.000 0.867 283 T HN 0.668 nan 8.240 nan 0.000 0.513 284 L N 0.137 121.338 121.223 -0.037 0.000 2.465 284 L HA 0.206 4.546 4.340 -0.000 0.000 0.224 284 L C 2.624 179.357 176.870 -0.229 0.000 1.145 284 L CA 0.811 55.592 54.840 -0.099 0.000 0.834 284 L CB -0.387 41.631 42.059 -0.068 0.000 0.944 284 L HN 0.428 nan 8.230 nan 0.000 0.451 285 A N -0.601 122.049 122.820 -0.284 0.000 2.500 285 A HA 0.086 4.406 4.320 -0.000 0.000 0.267 285 A C 0.677 177.617 177.584 -1.072 0.000 1.290 285 A CA -0.253 51.440 52.037 -0.573 0.000 0.928 285 A CB -0.037 18.713 19.000 -0.416 0.000 1.066 285 A HN 0.120 nan 8.150 nan 0.000 0.516 286 K N 0.950 120.919 120.400 -0.718 0.000 2.201 286 K HA 0.487 4.807 4.320 -0.000 0.000 0.278 286 K C -0.701 175.593 176.600 -0.509 0.000 1.027 286 K CA -0.227 55.647 56.287 -0.688 0.000 0.909 286 K CB 0.532 32.800 32.500 -0.388 0.000 1.062 286 K HN 0.561 nan 8.250 nan 0.000 0.465 287 C N 0.620 119.695 119.300 -0.376 0.000 3.288 287 C HA 0.429 4.889 4.460 -0.000 0.000 0.318 287 C C 1.605 176.577 174.990 -0.030 0.000 1.356 287 C CA -0.971 57.880 59.018 -0.278 0.000 1.359 287 C CB 1.072 28.594 27.740 -0.363 0.000 1.688 287 C HN 0.877 nan 8.230 nan 0.000 0.467 288 S N 1.474 117.141 115.700 -0.056 0.000 2.500 288 S HA 0.065 4.535 4.470 -0.000 0.000 0.210 288 S C -1.954 172.656 174.600 0.015 0.000 1.101 288 S CA 1.306 59.529 58.200 0.039 0.000 1.272 288 S CB -1.271 62.004 63.200 0.125 0.000 1.071 288 S HN 0.843 nan 8.310 nan 0.000 0.397 289 P HA 0.172 nan 4.420 nan 0.000 0.260 289 P C -2.414 174.932 177.300 0.078 0.000 1.185 289 P CA -0.903 62.122 63.100 -0.125 0.000 0.763 289 P CB 0.233 31.740 31.700 -0.322 0.000 0.776 290 P HA 0.128 nan 4.420 nan 0.000 0.274 290 P C -0.165 177.283 177.300 0.247 0.000 1.246 290 P CA -0.056 63.135 63.100 0.151 0.000 0.795 290 P CB 0.856 32.562 31.700 0.011 0.000 1.006 291 I N 1.983 122.690 120.570 0.229 0.000 2.363 291 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 291 I C 1.409 177.633 176.117 0.179 0.000 1.075 291 I CA -0.211 61.227 61.300 0.230 0.000 1.333 291 I CB 0.178 38.221 38.000 0.071 0.000 1.415 291 I HN 0.239 nan 8.210 nan 0.000 0.502 292 R N 4.208 124.778 120.500 0.116 0.000 2.783 292 R HA 0.122 4.462 4.340 -0.000 0.000 0.276 292 R C -0.030 176.300 176.300 0.050 0.000 1.223 292 R CA -0.402 55.725 56.100 0.044 0.000 1.173 292 R CB 0.179 30.475 30.300 -0.007 0.000 1.157 292 R HN 0.624 nan 8.270 nan 0.000 0.600 293 D N -0.548 119.871 120.400 0.031 0.000 2.393 293 D HA -0.034 4.606 4.640 -0.000 0.000 0.246 293 D C 1.033 177.374 176.300 0.069 0.000 1.275 293 D CA -0.491 53.538 54.000 0.048 0.000 0.979 293 D CB 0.213 41.044 40.800 0.052 0.000 1.101 293 D HN 0.243 nan 8.370 nan 0.000 0.505 294 L N -0.441 120.833 121.223 0.086 0.000 2.079 294 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 294 L C 2.097 179.026 176.870 0.099 0.000 1.081 294 L CA 1.967 56.869 54.840 0.104 0.000 0.752 294 L CB -0.934 41.186 42.059 0.102 0.000 0.896 294 L HN 0.683 nan 8.230 nan 0.000 0.433 295 E N -0.902 119.344 120.200 0.077 0.000 2.110 295 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 295 E C 2.041 178.678 176.600 0.062 0.000 0.988 295 E CA 1.043 57.484 56.400 0.069 0.000 0.804 295 E CB -0.223 29.509 29.700 0.053 0.000 0.745 295 E HN 0.621 nan 8.360 nan 0.000 0.458 296 N N 0.743 119.468 118.700 0.042 0.000 2.120 296 N HA -0.241 4.499 4.740 -0.000 0.000 0.188 296 N C 1.914 177.427 175.510 0.005 0.000 1.024 296 N CA 1.305 54.361 53.050 0.010 0.000 0.852 296 N CB -0.099 38.380 38.487 -0.013 0.000 1.003 296 N HN 0.297 nan 8.380 nan 0.000 0.424 297 Q N 0.392 120.217 119.800 0.042 0.000 2.096 297 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 297 Q C 1.670 177.793 176.000 0.206 0.000 0.982 297 Q CA 1.469 57.310 55.803 0.064 0.000 0.850 297 Q CB 0.075 28.913 28.738 0.167 0.000 0.901 297 Q HN 0.121 nan 8.270 nan 0.000 0.422 298 K N 0.236 120.776 120.400 0.234 0.000 2.063 298 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 298 K C 0.958 177.705 176.600 0.244 0.000 1.048 298 K CA 1.116 57.570 56.287 0.278 0.000 0.928 298 K CB -0.905 31.693 32.500 0.164 0.000 0.713 298 K HN 0.361 nan 8.250 nan 0.000 0.442 302 E N 1.164 121.648 120.200 0.472 0.000 2.077 302 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 302 E C 1.827 178.600 176.600 0.289 0.000 0.989 302 E CA 1.256 57.852 56.400 0.326 0.000 0.800 302 E CB -0.016 29.803 29.700 0.198 0.000 0.746 302 E HN -0.033 nan 8.360 nan 0.000 0.452 303 K N 0.667 121.206 120.400 0.232 0.000 2.057 303 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 303 K C 2.210 178.915 176.600 0.175 0.000 1.049 303 K CA 0.661 57.047 56.287 0.166 0.000 0.931 303 K CB -0.619 31.948 32.500 0.111 0.000 0.714 303 K HN 0.103 nan 8.250 nan 0.000 0.440 304 L N 0.134 121.491 121.223 0.222 0.000 1.994 304 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 304 L C 2.160 179.059 176.870 0.048 0.000 1.071 304 L CA 1.569 56.452 54.840 0.073 0.000 0.745 304 L CB -0.547 41.444 42.059 -0.112 0.000 0.892 304 L HN 0.004 nan 8.230 nan 0.000 0.431 305 F N -0.365 119.679 119.950 0.155 0.000 2.333 305 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 305 F C 2.354 178.207 175.800 0.088 0.000 1.083 305 F CA 1.538 59.616 58.000 0.130 0.000 1.395 305 F CB -0.522 38.571 39.000 0.155 0.000 1.056 305 F HN 0.319 nan 8.300 nan 0.000 0.529 306 N N -0.321 118.523 118.700 0.239 0.000 2.398 306 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 306 N C 1.339 176.905 175.510 0.093 0.000 1.122 306 N CA 0.729 53.870 53.050 0.152 0.000 0.866 306 N CB 0.046 38.612 38.487 0.131 0.000 0.970 306 N HN 0.327 nan 8.380 nan 0.000 0.462 307 G N 1.382 110.222 108.800 0.068 0.000 2.143 307 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 307 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 307 G C 0.421 175.338 174.900 0.029 0.000 0.991 307 G CA 0.324 45.443 45.100 0.032 0.000 0.689 307 G HN 0.536 nan 8.290 nan 0.000 0.522 308 E N -0.842 119.382 120.200 0.041 0.000 2.478 308 E HA 0.252 4.602 4.350 -0.000 0.000 0.194 308 E C 0.776 177.391 176.600 0.024 0.000 1.045 308 E CA 0.183 56.603 56.400 0.033 0.000 0.868 308 E CB 0.448 30.173 29.700 0.042 0.000 0.885 308 E HN 0.635 nan 8.360 nan 0.000 0.505 309 I N 1.141 121.726 120.570 0.025 0.000 2.382 309 I HA 0.082 4.252 4.170 -0.000 0.000 0.285 309 I C -0.066 176.057 176.117 0.010 0.000 1.007 309 I CA -0.395 60.919 61.300 0.024 0.000 1.142 309 I CB 1.714 39.747 38.000 0.057 0.000 1.289 309 I HN -0.137 nan 8.210 nan 0.000 0.453 310 D N 3.998 124.414 120.400 0.026 0.000 2.117 310 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 310 D C 0.298 176.611 176.300 0.022 0.000 0.987 310 D CA 1.407 55.423 54.000 0.028 0.000 0.829 310 D CB 0.164 40.996 40.800 0.054 0.000 0.961 310 D HN 0.612 nan 8.370 nan 0.000 0.460 311 C N -1.313 118.023 119.300 0.059 0.000 3.241 311 C HA 0.716 5.176 4.460 -0.000 0.000 0.312 311 C C -1.230 173.781 174.990 0.035 0.000 1.350 311 C CA -1.367 57.673 59.018 0.036 0.000 1.415 311 C CB 0.894 28.681 27.740 0.078 0.000 1.770 311 C HN -0.007 nan 8.230 nan 0.000 0.466 312 L N 2.597 123.809 121.223 -0.019 0.000 2.307 312 L HA 0.859 5.199 4.340 -0.000 0.000 0.284 312 L C 0.285 177.171 176.870 0.025 0.000 1.023 312 L CA -0.138 54.691 54.840 -0.020 0.000 0.810 312 L CB 1.557 43.542 42.059 -0.123 0.000 1.231 312 L HN 0.976 nan 8.230 nan 0.000 0.423 313 V N 0.285 120.240 119.914 0.068 0.000 3.141 313 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 313 V C 0.593 176.744 176.094 0.094 0.000 1.157 313 V CA 0.057 62.416 62.300 0.098 0.000 1.041 313 V CB 1.634 33.562 31.823 0.175 0.000 1.071 313 V HN 0.755 nan 8.190 nan 0.000 0.441 314 S N -0.496 115.282 115.700 0.131 0.000 2.388 314 S HA -0.030 4.440 4.470 -0.000 0.000 0.223 314 S C 1.053 175.791 174.600 0.230 0.000 1.034 314 S CA 1.332 59.643 58.200 0.184 0.000 0.963 314 S CB -0.596 62.724 63.200 0.200 0.000 0.827 314 S HN 1.782 nan 8.310 nan 0.000 0.481 315 D N 0.859 121.354 120.400 0.159 0.000 2.772 315 D HA -0.236 4.404 4.640 -0.000 0.000 0.233 315 D C -0.248 176.224 176.300 0.288 0.000 1.143 315 D CA 0.815 54.865 54.000 0.082 0.000 0.700 315 D CB -2.539 38.217 40.800 -0.072 0.000 1.076 315 D HN 0.818 nan 8.370 nan 0.000 0.430 316 H N -0.048 119.151 119.070 0.215 0.000 3.107 316 H HA 0.350 4.906 4.556 -0.000 0.000 0.301 316 H C -0.318 175.135 175.328 0.208 0.000 0.981 316 H CA 1.228 57.367 56.048 0.152 0.000 1.443 316 H CB 0.385 30.214 29.762 0.112 0.000 1.479 316 H HN 0.007 nan 8.280 nan 0.000 0.564 317 S N 8.615 124.182 115.700 -0.221 0.000 2.158 317 S HA 0.205 4.675 4.470 -0.000 0.000 0.160 317 S C -2.667 171.888 174.600 -0.074 0.000 1.693 317 S CA -1.076 57.094 58.200 -0.050 0.000 1.251 317 S CB 0.877 64.120 63.200 0.072 0.000 1.153 317 S HN 0.656 nan 8.310 nan 0.000 0.439 318 P HA 0.196 nan 4.420 nan 0.000 0.270 318 P C -0.276 176.842 177.300 -0.304 0.000 1.227 318 P CA -0.115 62.780 63.100 -0.342 0.000 0.788 318 P CB 0.658 32.178 31.700 -0.299 0.000 0.926 319 C N 1.630 120.777 119.300 -0.256 0.000 3.181 319 C HA 0.454 4.914 4.460 -0.000 0.000 0.362 319 C C -2.927 171.854 174.990 -0.349 0.000 1.125 319 C CA -1.506 57.221 59.018 -0.484 0.000 1.265 319 C CB 1.077 28.471 27.740 -0.575 0.000 1.632 319 C HN 0.412 nan 8.230 nan 0.000 0.525 320 P HA 0.231 nan 4.420 nan 0.000 0.271 320 P C -1.752 175.303 177.300 -0.409 0.000 1.216 320 P CA -0.742 62.038 63.100 -0.534 0.000 0.771 320 P CB 0.634 32.164 31.700 -0.283 0.000 0.864 321 P HA -0.192 nan 4.420 nan 0.000 0.219 321 P C 0.137 177.357 177.300 -0.133 0.000 1.144 321 P CA 1.332 64.309 63.100 -0.205 0.000 0.806 321 P CB 0.353 31.963 31.700 -0.149 0.000 0.771 325 A N 0.447 123.259 122.820 -0.012 0.000 2.287 325 A HA 0.753 5.073 4.320 -0.000 0.000 0.273 325 A C 0.843 178.422 177.584 -0.009 0.000 1.091 325 A CA 0.601 52.631 52.037 -0.013 0.000 0.817 325 A CB -0.093 18.894 19.000 -0.021 0.000 1.069 325 A HN 0.672 nan 8.150 nan 0.000 0.492 326 G N 0.510 109.305 108.800 -0.009 0.000 2.627 326 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 326 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 326 G C -0.166 174.729 174.900 -0.010 0.000 1.331 326 G CA -0.202 44.893 45.100 -0.009 0.000 0.891 326 G HN 1.659 nan 8.290 nan 0.000 0.539 327 N N -0.246 118.447 118.700 -0.011 0.000 2.399 327 N HA 0.364 5.104 4.740 -0.000 0.000 0.250 327 N C 1.055 176.548 175.510 -0.027 0.000 1.272 327 N CA -0.225 52.815 53.050 -0.016 0.000 0.928 327 N CB 1.179 39.659 38.487 -0.011 0.000 1.158 327 N HN 0.638 nan 8.380 nan 0.000 0.463 331 A N 0.774 123.579 122.820 -0.025 0.000 2.483 331 A HA 0.227 4.547 4.320 -0.000 0.000 0.238 331 A C -0.504 177.090 177.584 0.016 0.000 1.070 331 A CA 0.149 52.186 52.037 -0.000 0.000 0.770 331 A CB -0.117 18.868 19.000 -0.025 0.000 1.008 331 A HN 0.342 nan 8.150 nan 0.000 0.497 332 W N 2.261 123.496 121.300 -0.108 0.000 2.210 332 W HA 0.457 5.117 4.660 -0.000 0.000 0.330 332 W C 0.648 177.085 176.519 -0.136 0.000 1.334 332 W CA 0.792 58.072 57.345 -0.108 0.000 1.227 332 W CB 0.541 29.943 29.460 -0.096 0.000 1.178 332 W HN 0.851 nan 8.180 nan 0.000 0.560 333 G N 2.753 111.064 108.800 -0.815 0.000 2.420 333 G HA2 0.597 4.557 3.960 -0.000 0.000 0.284 333 G HA3 0.597 4.557 3.960 -0.000 0.000 0.284 333 G C -0.380 173.797 174.900 -1.205 0.000 1.177 333 G CA -0.050 44.595 45.100 -0.758 0.000 0.841 333 G HN 1.259 nan 8.290 nan 0.000 0.527 334 G N -0.121 108.286 108.800 -0.654 0.000 2.326 334 G HA2 0.244 4.204 3.960 -0.000 0.000 0.299 334 G HA3 0.244 4.204 3.960 -0.000 0.000 0.299 334 G C -0.956 173.805 174.900 -0.231 0.000 1.643 334 G CA -0.981 43.833 45.100 -0.477 0.000 0.916 334 G HN 0.698 nan 8.290 nan 0.000 0.700 335 I N 1.671 122.063 120.570 -0.298 0.000 2.359 335 I HA 0.571 4.741 4.170 -0.000 0.000 0.294 335 I C 0.868 176.892 176.117 -0.155 0.000 0.987 335 I CA -0.846 60.267 61.300 -0.311 0.000 1.225 335 I CB 2.003 39.637 38.000 -0.610 0.000 1.366 335 I HN 0.766 nan 8.210 nan 0.000 0.466 336 A N 4.676 127.417 122.820 -0.132 0.000 2.391 336 A HA 0.627 4.947 4.320 -0.000 0.000 0.316 336 A C 0.702 178.374 177.584 0.147 0.000 1.381 336 A CA -0.168 51.788 52.037 -0.136 0.000 0.998 336 A CB -0.229 18.607 19.000 -0.274 0.000 1.147 336 A HN 0.995 nan 8.150 nan 0.000 0.545 337 G N 1.616 110.661 108.800 0.408 0.000 4.750 337 G HA2 0.260 4.219 3.960 -0.000 0.000 0.266 337 G HA3 0.260 4.219 3.960 -0.000 0.000 0.266 337 G C 0.693 175.815 174.900 0.371 0.000 1.000 337 G CA 0.293 45.708 45.100 0.525 0.000 0.776 337 G HN 0.598 nan 8.290 nan 0.000 0.357 338 L N 0.608 121.917 121.223 0.144 0.000 2.081 338 L HA -0.035 4.304 4.340 -0.000 0.000 0.212 338 L C 2.362 179.282 176.870 0.084 0.000 1.080 338 L CA 2.335 57.144 54.840 -0.052 0.000 0.754 338 L CB -0.068 41.637 42.059 -0.590 0.000 0.893 338 L HN 0.394 nan 8.230 nan 0.000 0.433 339 Q N -1.902 118.022 119.800 0.207 0.000 2.451 339 Q HA -0.002 4.337 4.340 -0.000 0.000 0.206 339 Q C 1.112 177.152 176.000 0.067 0.000 0.947 339 Q CA 0.771 56.605 55.803 0.052 0.000 0.937 339 Q CB 0.237 28.905 28.738 -0.118 0.000 1.025 339 Q HN 0.507 nan 8.270 nan 0.000 0.511 340 S N -0.708 115.065 115.700 0.121 0.000 2.578 340 S HA 0.159 4.629 4.470 -0.000 0.000 0.231 340 S C 0.282 174.861 174.600 -0.034 0.000 0.994 340 S CA -0.567 57.653 58.200 0.033 0.000 0.956 340 S CB 0.324 63.503 63.200 -0.036 0.000 0.870 340 S HN 0.342 nan 8.310 nan 0.000 0.494 347 D N 1.000 121.435 120.400 0.058 0.000 2.103 347 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 347 D C 1.836 178.106 176.300 -0.050 0.000 0.978 347 D CA 2.010 56.007 54.000 -0.005 0.000 0.829 347 D CB 0.104 40.959 40.800 0.092 0.000 0.981 347 D HN 0.376 nan 8.370 nan 0.000 0.464 348 E N 0.153 120.383 120.200 0.051 0.000 2.072 348 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 348 E C 1.980 178.561 176.600 -0.031 0.000 0.982 348 E CA 1.024 57.462 56.400 0.063 0.000 0.803 348 E CB -0.333 29.546 29.700 0.297 0.000 0.755 348 E HN 0.347 nan 8.360 nan 0.000 0.453 349 A N 0.822 123.711 122.820 0.116 0.000 1.861 349 A HA -0.028 4.292 4.320 -0.000 0.000 0.212 349 A C 2.566 180.140 177.584 -0.016 0.000 1.199 349 A CA 1.019 53.138 52.037 0.138 0.000 0.613 349 A CB -0.551 18.604 19.000 0.258 0.000 0.846 349 A HN 0.102 nan 8.150 nan 0.000 0.446 350 V N 0.127 119.885 119.914 -0.259 0.000 2.346 350 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 350 V C 2.615 178.486 176.094 -0.372 0.000 1.037 350 V CA 2.021 64.067 62.300 -0.423 0.000 1.029 350 V CB -0.825 30.400 31.823 -0.997 0.000 0.663 350 V HN 0.597 nan 8.190 nan 0.000 0.454 351 Q N -0.143 119.404 119.800 -0.422 0.000 2.061 351 Q HA -0.126 4.214 4.340 -0.000 0.000 0.195 351 Q C 2.241 178.149 176.000 -0.154 0.000 0.967 351 Q CA 1.137 56.788 55.803 -0.253 0.000 0.829 351 Q CB -0.116 28.502 28.738 -0.200 0.000 0.900 351 Q HN 0.482 nan 8.270 nan 0.000 0.450 352 K N 0.388 120.701 120.400 -0.146 0.000 2.228 352 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 352 K C 1.662 178.163 176.600 -0.166 0.000 1.051 352 K CA 0.800 57.004 56.287 -0.137 0.000 0.960 352 K CB 0.296 32.714 32.500 -0.137 0.000 0.743 352 K HN 0.002 nan 8.250 nan 0.000 0.458 353 R N -0.431 119.976 120.500 -0.155 0.000 2.437 353 R HA 0.214 4.554 4.340 -0.000 0.000 0.257 353 R C 0.208 176.493 176.300 -0.026 0.000 0.927 353 R CA 0.252 56.266 56.100 -0.143 0.000 1.078 353 R CB 1.225 31.420 30.300 -0.176 0.000 1.161 353 R HN 0.234 nan 8.270 nan 0.000 0.529 357 L N 0.688 121.966 121.223 0.091 0.000 2.056 357 L HA 0.127 4.467 4.340 -0.000 0.000 0.207 357 L C -1.254 175.735 176.870 0.199 0.000 1.078 357 L CA 0.782 55.717 54.840 0.159 0.000 0.749 357 L CB -1.493 40.648 42.059 0.135 0.000 0.901 357 L HN 0.525 nan 8.230 nan 0.000 0.433 361 G N 1.367 110.208 108.800 0.068 0.000 2.418 361 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 361 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 361 G C 1.439 176.290 174.900 -0.081 0.000 1.158 361 G CA 1.290 46.387 45.100 -0.004 0.000 0.771 361 G HN 0.210 nan 8.290 nan 0.000 0.545 362 K N 0.054 120.420 120.400 -0.056 0.000 2.026 362 K HA 0.117 4.437 4.320 -0.000 0.000 0.208 362 K C 1.564 178.104 176.600 -0.100 0.000 1.048 362 K CA 0.219 56.471 56.287 -0.058 0.000 0.929 362 K CB -0.665 31.814 32.500 -0.036 0.000 0.713 362 K HN 0.314 nan 8.250 nan 0.000 0.439 366 T N 1.925 116.462 114.554 -0.028 0.000 2.684 366 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 366 T C 1.688 176.379 174.700 -0.015 0.000 1.036 366 T CA 1.863 63.955 62.100 -0.014 0.000 1.148 366 T CB -0.474 68.388 68.868 -0.010 0.000 0.863 366 T HN 0.451 nan 8.240 nan 0.000 0.436 367 N N 1.581 120.267 118.700 -0.023 0.000 2.120 367 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 367 N C 2.182 177.681 175.510 -0.017 0.000 1.024 367 N CA 1.381 54.416 53.050 -0.025 0.000 0.852 367 N CB -0.739 37.734 38.487 -0.025 0.000 1.003 367 N HN 0.470 nan 8.380 nan 0.000 0.424 368 A N 1.042 123.876 122.820 0.024 0.000 1.877 368 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 368 A C 2.380 180.046 177.584 0.135 0.000 1.186 368 A CA 2.021 54.125 52.037 0.112 0.000 0.620 368 A CB -0.969 18.104 19.000 0.123 0.000 0.822 368 A HN 0.313 nan 8.150 nan 0.000 0.443 369 A N 0.055 122.914 122.820 0.064 0.000 1.908 369 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 369 A C 1.793 179.391 177.584 0.023 0.000 1.181 369 A CA 2.080 54.148 52.037 0.051 0.000 0.627 369 A CB -0.652 18.357 19.000 0.015 0.000 0.818 369 A HN 0.476 nan 8.150 nan 0.000 0.445 370 D N -0.185 120.204 120.400 -0.018 0.000 2.117 370 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 370 D C 1.842 178.071 176.300 -0.117 0.000 0.982 370 D CA 1.055 55.025 54.000 -0.051 0.000 0.828 370 D CB -0.353 40.417 40.800 -0.049 0.000 0.967 370 D HN 0.516 nan 8.370 nan 0.000 0.464 371 I N -0.288 120.158 120.570 -0.207 0.000 2.286 371 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 371 I C 1.218 176.942 176.117 -0.656 0.000 1.115 371 I CA 0.907 61.924 61.300 -0.471 0.000 1.392 371 I CB -0.060 37.520 38.000 -0.700 0.000 1.065 371 I HN -0.101 nan 8.210 nan 0.000 0.418 372 F N 0.403 120.294 119.950 -0.098 0.000 2.641 372 F HA 0.337 4.864 4.527 -0.000 0.000 0.302 372 F C 1.614 177.375 175.800 -0.065 0.000 1.098 372 F CA 0.127 58.072 58.000 -0.091 0.000 1.318 372 F CB -0.109 38.825 39.000 -0.112 0.000 1.035 372 F HN 0.085 nan 8.300 nan 0.000 0.551 373 G N 1.285 110.103 108.800 0.030 0.000 2.221 373 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 373 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 373 G C 0.204 175.120 174.900 0.027 0.000 1.041 373 G CA -0.186 44.925 45.100 0.018 0.000 0.807 373 G HN 0.352 nan 8.290 nan 0.000 0.502 374 L N 0.412 121.659 121.223 0.039 0.000 2.423 374 L HA 0.191 4.531 4.340 -0.000 0.000 0.249 374 L C 1.920 178.792 176.870 0.004 0.000 1.276 374 L CA -0.342 54.509 54.840 0.019 0.000 1.199 374 L CB 0.141 42.215 42.059 0.024 0.000 1.407 374 L HN 0.329 nan 8.230 nan 0.000 0.410 375 Q N -0.041 119.760 119.800 0.000 0.000 2.197 375 Q HA -0.225 4.115 4.340 -0.000 0.000 0.207 375 Q C 1.493 177.488 176.000 -0.008 0.000 0.984 375 Q CA 1.388 57.190 55.803 -0.003 0.000 0.869 375 Q CB 0.020 28.759 28.738 0.000 0.000 0.906 375 Q HN 0.555 nan 8.270 nan 0.000 0.426 376 Q N -0.083 119.708 119.800 -0.015 0.000 2.360 376 Q HA 0.136 4.476 4.340 -0.000 0.000 0.202 376 Q C -0.139 175.837 176.000 -0.039 0.000 0.915 376 Q CA 0.541 56.328 55.803 -0.025 0.000 0.943 376 Q CB 0.630 29.350 28.738 -0.031 0.000 1.064 376 Q HN 0.075 nan 8.270 nan 0.000 0.511 377 K N -1.292 119.090 120.400 -0.031 0.000 2.313 377 K HA 0.565 4.885 4.320 -0.000 0.000 0.235 377 K C 0.506 177.091 176.600 -0.025 0.000 1.035 377 K CA -0.020 56.243 56.287 -0.039 0.000 0.868 377 K CB 0.875 33.353 32.500 -0.037 0.000 1.232 377 K HN 0.024 nan 8.250 nan 0.000 0.459 378 G N 0.726 109.509 108.800 -0.028 0.000 2.269 378 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.277 378 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.277 378 G C -0.263 174.641 174.900 0.007 0.000 1.008 378 G CA 0.951 46.044 45.100 -0.011 0.000 0.774 378 G HN 0.264 nan 8.290 nan 0.000 0.511 379 R N -0.628 119.879 120.500 0.012 0.000 2.538 379 R HA 0.608 4.948 4.340 -0.000 0.000 0.292 379 R C -0.229 176.106 176.300 0.059 0.000 1.008 379 R CA -1.008 55.111 56.100 0.032 0.000 0.896 379 R CB 0.797 31.108 30.300 0.018 0.000 1.187 379 R HN 0.129 nan 8.270 nan 0.000 0.440 380 I N 3.653 124.284 120.570 0.102 0.000 2.256 380 I HA 0.519 4.689 4.170 -0.000 0.000 0.294 380 I C -0.257 175.921 176.117 0.101 0.000 1.127 380 I CA -0.168 61.232 61.300 0.166 0.000 1.247 380 I CB 0.654 38.780 38.000 0.210 0.000 1.460 380 I HN 0.624 nan 8.210 nan 0.000 0.511 381 A N 7.312 130.180 122.820 0.079 0.000 2.594 381 A HA 0.746 5.066 4.320 -0.000 0.000 0.295 381 A C -2.864 174.745 177.584 0.043 0.000 1.071 381 A CA -1.493 50.574 52.037 0.050 0.000 0.685 381 A CB 1.331 20.352 19.000 0.035 0.000 1.285 381 A HN 0.267 nan 8.150 nan 0.000 0.405 382 P HA 0.266 nan 4.420 nan 0.000 0.261 382 P C 1.121 178.436 177.300 0.026 0.000 1.173 382 P CA 2.308 65.425 63.100 0.028 0.000 0.760 382 P CB 0.469 32.184 31.700 0.026 0.000 0.783 383 G N 1.390 110.206 108.800 0.026 0.000 2.253 383 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.251 383 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.251 383 G C 0.297 175.201 174.900 0.007 0.000 0.998 383 G CA -0.098 45.014 45.100 0.019 0.000 0.621 383 G HN 0.488 nan 8.290 nan 0.000 0.524 384 K N 1.270 121.673 120.400 0.004 0.000 2.102 384 K HA 0.446 4.766 4.320 -0.000 0.000 0.244 384 K C 0.065 176.638 176.600 -0.046 0.000 1.021 384 K CA -0.703 55.574 56.287 -0.017 0.000 0.913 384 K CB 0.198 32.691 32.500 -0.013 0.000 1.062 384 K HN 0.170 nan 8.250 nan 0.000 0.485 385 D N 0.465 120.817 120.400 -0.079 0.000 2.414 385 D HA 0.082 4.722 4.640 -0.000 0.000 0.242 385 D C -0.239 175.921 176.300 -0.233 0.000 1.129 385 D CA 0.198 54.124 54.000 -0.124 0.000 0.885 385 D CB 0.521 41.245 40.800 -0.126 0.000 1.198 385 D HN 0.432 nan 8.370 nan 0.000 0.437 386 A N 2.903 125.561 122.820 -0.270 0.000 2.990 386 A HA 0.177 4.497 4.320 -0.000 0.000 0.282 386 A C -0.609 176.426 177.584 -0.915 0.000 1.688 386 A CA -0.429 51.270 52.037 -0.562 0.000 1.391 386 A CB -0.268 18.634 19.000 -0.162 0.000 1.112 386 A HN 0.259 nan 8.150 nan 0.000 0.588 387 D N 1.297 121.107 120.400 -0.984 0.000 2.381 387 D HA 0.663 5.303 4.640 -0.000 0.000 0.235 387 D C -0.612 175.249 176.300 -0.732 0.000 1.068 387 D CA 0.324 53.931 54.000 -0.655 0.000 0.832 387 D CB 0.975 41.590 40.800 -0.310 0.000 1.101 387 D HN 0.269 nan 8.370 nan 0.000 0.515 388 F N 0.222 120.176 119.950 0.007 0.000 2.643 388 F HA 0.591 5.118 4.527 -0.000 0.000 0.314 388 F C -0.338 175.474 175.800 0.019 0.000 1.096 388 F CA -1.321 56.714 58.000 0.059 0.000 0.953 388 F CB 1.583 40.680 39.000 0.162 0.000 1.345 388 F HN 0.012 nan 8.300 nan 0.000 0.468 389 V N 2.301 122.410 119.914 0.326 0.000 2.686 389 V HA 0.626 4.746 4.120 -0.000 0.000 0.306 389 V C -1.746 174.572 176.094 0.373 0.000 1.065 389 V CA -0.641 61.775 62.300 0.192 0.000 0.894 389 V CB 1.575 33.471 31.823 0.123 0.000 1.004 389 V HN 0.516 nan 8.190 nan 0.000 0.424 390 F N 6.654 126.607 119.950 0.005 0.000 2.410 390 F HA 0.617 5.144 4.527 -0.000 0.000 0.349 390 F C 0.375 176.112 175.800 -0.106 0.000 1.117 390 F CA -1.398 56.568 58.000 -0.057 0.000 1.104 390 F CB 1.290 40.255 39.000 -0.059 0.000 1.122 390 F HN 0.283 nan 8.300 nan 0.000 0.483 391 I N 2.725 123.282 120.570 -0.020 0.000 2.433 391 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 391 I C -0.500 175.497 176.117 -0.200 0.000 1.001 391 I CA -1.061 60.113 61.300 -0.210 0.000 1.119 391 I CB 2.099 39.744 38.000 -0.593 0.000 1.289 391 I HN 0.422 nan 8.210 nan 0.000 0.438 392 Q N 9.383 129.104 119.800 -0.131 0.000 2.390 392 Q HA 0.381 4.721 4.340 -0.000 0.000 0.249 392 Q C -2.480 173.495 176.000 -0.042 0.000 0.996 392 Q CA -1.740 54.019 55.803 -0.072 0.000 0.899 392 Q CB 1.146 29.865 28.738 -0.031 0.000 1.216 392 Q HN 0.241 nan 8.270 nan 0.000 0.465 393 P HA 0.040 nan 4.420 nan 0.000 0.274 393 P C -0.804 176.558 177.300 0.104 0.000 1.237 393 P CA -0.064 63.120 63.100 0.139 0.000 0.793 393 P CB 0.555 32.373 31.700 0.196 0.000 0.977 394 N N -1.272 117.502 118.700 0.123 0.000 2.699 394 N HA -0.183 4.557 4.740 -0.000 0.000 0.256 394 N C -0.485 175.065 175.510 0.066 0.000 0.993 394 N CA 1.094 54.190 53.050 0.076 0.000 0.759 394 N CB -1.789 36.727 38.487 0.048 0.000 0.906 394 N HN 0.496 nan 8.380 nan 0.000 0.541 395 S N -0.575 115.176 115.700 0.086 0.000 2.511 395 S HA 0.380 4.850 4.470 -0.000 0.000 0.233 395 S C -0.023 174.656 174.600 0.132 0.000 1.104 395 S CA -0.204 58.045 58.200 0.082 0.000 1.129 395 S CB 0.476 63.710 63.200 0.058 0.000 1.159 395 S HN 0.388 nan 8.310 nan 0.000 0.451 396 S N 3.431 119.207 115.700 0.127 0.000 2.681 396 S HA 0.910 5.380 4.470 -0.000 0.000 0.270 396 S C -0.527 174.223 174.600 0.249 0.000 1.209 396 S CA -0.429 57.870 58.200 0.164 0.000 0.988 396 S CB 0.854 64.100 63.200 0.077 0.000 1.006 396 S HN 1.381 nan 8.310 nan 0.000 0.558 397 Y N -2.674 117.649 120.300 0.038 0.000 2.713 397 Y HA 0.689 5.239 4.550 -0.000 0.000 0.335 397 Y C -2.026 173.901 175.900 0.044 0.000 1.222 397 Y CA -1.573 56.550 58.100 0.037 0.000 1.061 397 Y CB 0.516 38.997 38.460 0.035 0.000 1.314 397 Y HN 0.502 nan 8.280 nan 0.000 0.453 398 V N 3.268 123.129 119.914 -0.089 0.000 2.417 398 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 398 V C -0.436 175.605 176.094 -0.088 0.000 1.024 398 V CA -0.720 61.474 62.300 -0.176 0.000 0.861 398 V CB 1.277 33.085 31.823 -0.026 0.000 0.985 398 V HN 0.799 nan 8.190 nan 0.000 0.436 399 L N 5.771 126.885 121.223 -0.182 0.000 2.410 399 L HA 0.503 4.843 4.340 -0.000 0.000 0.273 399 L C 0.396 177.324 176.870 0.097 0.000 1.152 399 L CA 1.292 56.171 54.840 0.066 0.000 0.855 399 L CB 0.941 43.041 42.059 0.069 0.000 1.129 399 L HN 0.871 nan 8.230 nan 0.000 0.463 400 T N 3.219 117.852 114.554 0.131 0.000 2.916 400 T HA 0.351 4.701 4.350 -0.000 0.000 0.292 400 T C 1.001 175.759 174.700 0.096 0.000 1.064 400 T CA -0.722 61.438 62.100 0.100 0.000 1.011 400 T CB 1.268 70.190 68.868 0.090 0.000 1.152 400 T HN 0.548 nan 8.240 nan 0.000 0.510 401 N N 1.173 119.925 118.700 0.087 0.000 2.149 401 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 401 N C 1.331 176.881 175.510 0.067 0.000 1.019 401 N CA 1.460 54.562 53.050 0.087 0.000 0.857 401 N CB -0.166 38.373 38.487 0.085 0.000 0.997 401 N HN 0.712 nan 8.380 nan 0.000 0.426 402 D N 0.935 121.373 120.400 0.063 0.000 2.218 402 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 402 D C 0.992 177.319 176.300 0.045 0.000 0.976 402 D CA 0.908 54.939 54.000 0.052 0.000 0.853 402 D CB 0.097 40.929 40.800 0.053 0.000 0.939 402 D HN 0.129 nan 8.370 nan 0.000 0.481 403 D N -0.286 120.146 120.400 0.053 0.000 2.269 403 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 403 D C 0.521 176.806 176.300 -0.024 0.000 0.963 403 D CA 0.220 54.244 54.000 0.040 0.000 0.864 403 D CB 0.011 40.860 40.800 0.082 0.000 0.936 403 D HN 0.336 nan 8.370 nan 0.000 0.505 404 L N 1.549 122.734 121.223 -0.062 0.000 2.453 404 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 404 L C 1.445 178.187 176.870 -0.214 0.000 1.182 404 L CA 0.035 54.731 54.840 -0.240 0.000 0.858 404 L CB 0.750 42.683 42.059 -0.211 0.000 1.120 404 L HN -0.227 nan 8.230 nan 0.000 0.474 405 E N 1.536 121.533 120.200 -0.338 0.000 2.481 405 E HA 0.058 4.408 4.350 -0.000 0.000 0.198 405 E C -0.303 176.233 176.600 -0.106 0.000 1.027 405 E CA -0.036 56.262 56.400 -0.169 0.000 0.900 405 E CB 0.174 29.808 29.700 -0.109 0.000 0.993 405 E HN 0.373 nan 8.360 nan 0.000 0.482 406 Y N 1.027 121.338 120.300 0.019 0.000 2.459 406 Y HA -0.035 4.515 4.550 -0.000 0.000 0.349 406 Y C 1.976 177.846 175.900 -0.050 0.000 1.266 406 Y CA -0.225 57.889 58.100 0.023 0.000 1.483 406 Y CB 0.130 38.661 38.460 0.119 0.000 1.362 406 Y HN -0.115 nan 8.280 nan 0.000 0.628 407 R N 0.469 120.996 120.500 0.045 0.000 2.091 407 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 407 R C -0.598 175.524 176.300 -0.296 0.000 1.136 407 R CA 1.693 57.661 56.100 -0.221 0.000 0.959 407 R CB -0.574 29.477 30.300 -0.414 0.000 0.856 407 R HN 0.820 nan 8.270 nan 0.000 0.437 408 H N -0.311 118.841 119.070 0.137 0.000 2.511 408 H HA 0.316 4.872 4.556 -0.000 0.000 0.328 408 H C -0.675 174.773 175.328 0.200 0.000 1.044 408 H CA -0.924 55.203 56.048 0.133 0.000 1.212 408 H CB 1.640 31.459 29.762 0.095 0.000 1.428 408 H HN -0.129 nan 8.280 nan 0.000 0.483 409 K N 2.859 123.407 120.400 0.247 0.000 2.686 409 K HA 0.115 4.435 4.320 -0.000 0.000 0.244 409 K C -0.691 176.038 176.600 0.216 0.000 1.262 409 K CA -0.169 56.246 56.287 0.213 0.000 1.199 409 K CB -0.526 32.048 32.500 0.124 0.000 1.428 409 K HN 0.411 nan 8.250 nan 0.000 0.247 410 V N -3.412 116.668 119.914 0.277 0.000 3.078 410 V HA 0.873 4.993 4.120 -0.000 0.000 0.311 410 V C -0.582 175.654 176.094 0.236 0.000 1.138 410 V CA -0.853 61.566 62.300 0.197 0.000 1.007 410 V CB 2.397 34.295 31.823 0.124 0.000 1.045 410 V HN 0.113 nan 8.190 nan 0.000 0.432 411 S N 2.150 117.944 115.700 0.157 0.000 2.604 411 S HA 0.524 4.994 4.470 -0.000 0.000 0.296 411 S C -2.589 172.015 174.600 0.007 0.000 1.097 411 S CA 0.017 58.295 58.200 0.129 0.000 0.883 411 S CB 2.235 65.636 63.200 0.335 0.000 1.081 411 S HN 0.824 nan 8.310 nan 0.000 0.448 412 P HA -0.035 nan 4.420 nan 0.000 0.225 412 P C 0.558 177.728 177.300 -0.217 0.000 1.148 412 P CA 0.989 63.936 63.100 -0.254 0.000 0.779 412 P CB -0.196 31.240 31.700 -0.440 0.000 0.780 413 Y N -0.681 119.668 120.300 0.080 0.000 2.490 413 Y HA 0.092 4.642 4.550 -0.000 0.000 0.281 413 Y C 1.453 177.392 175.900 0.065 0.000 1.174 413 Y CA -0.669 57.478 58.100 0.079 0.000 1.295 413 Y CB -0.859 37.663 38.460 0.102 0.000 1.062 413 Y HN -0.291 nan 8.280 nan 0.000 0.522 414 V N 0.623 120.641 119.914 0.173 0.000 2.655 414 V HA 0.280 4.400 4.120 -0.000 0.000 0.300 414 V C 1.291 177.440 176.094 0.091 0.000 1.044 414 V CA 1.241 63.618 62.300 0.129 0.000 1.095 414 V CB 0.433 32.322 31.823 0.111 0.000 0.952 414 V HN 0.679 nan 8.190 nan 0.000 0.485 415 G N 4.078 112.917 108.800 0.066 0.000 2.195 415 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 415 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 415 G C 0.448 175.366 174.900 0.030 0.000 0.984 415 G CA 0.302 45.429 45.100 0.045 0.000 0.633 415 G HN 0.738 nan 8.290 nan 0.000 0.525 416 R N 0.967 121.488 120.500 0.035 0.000 2.441 416 R HA 0.511 4.851 4.340 -0.000 0.000 0.284 416 R C -0.501 175.750 176.300 -0.082 0.000 1.070 416 R CA 0.220 56.331 56.100 0.018 0.000 1.047 416 R CB 0.386 30.735 30.300 0.083 0.000 1.016 416 R HN 0.066 nan 8.270 nan 0.000 0.477 417 T N 6.022 120.535 114.554 -0.067 0.000 2.738 417 T HA 0.336 4.686 4.350 -0.000 0.000 0.298 417 T C -0.023 174.604 174.700 -0.121 0.000 0.962 417 T CA -0.259 61.773 62.100 -0.113 0.000 0.972 417 T CB 0.100 68.942 68.868 -0.043 0.000 0.928 417 T HN 0.416 nan 8.240 nan 0.000 0.474 418 I N 2.506 122.926 120.570 -0.250 0.000 2.339 418 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 418 I C 1.473 177.592 176.117 0.003 0.000 0.994 418 I CA -0.684 60.534 61.300 -0.136 0.000 1.191 418 I CB 1.587 39.460 38.000 -0.211 0.000 1.343 418 I HN 0.725 nan 8.210 nan 0.000 0.458 419 G N 4.921 113.759 108.800 0.064 0.000 2.990 419 G HA2 0.372 4.332 3.960 -0.000 0.000 0.206 419 G HA3 0.372 4.332 3.960 -0.000 0.000 0.206 419 G C 0.380 175.380 174.900 0.166 0.000 1.169 419 G CA 0.399 45.560 45.100 0.101 0.000 0.819 419 G HN 0.694 nan 8.290 nan 0.000 0.517 420 A N -0.269 122.687 122.820 0.228 0.000 2.594 420 A HA 0.864 5.184 4.320 -0.000 0.000 0.295 420 A C -0.780 176.936 177.584 0.220 0.000 1.071 420 A CA -1.021 51.143 52.037 0.211 0.000 0.685 420 A CB 1.490 20.658 19.000 0.281 0.000 1.285 420 A HN 0.268 nan 8.150 nan 0.000 0.405 421 R N 0.224 120.769 120.500 0.075 0.000 2.744 421 R HA 0.692 5.032 4.340 -0.000 0.000 0.279 421 R C -1.221 175.039 176.300 -0.067 0.000 0.977 421 R CA -0.547 55.532 56.100 -0.035 0.000 0.906 421 R CB 1.900 32.116 30.300 -0.140 0.000 1.197 421 R HN 0.584 nan 8.270 nan 0.000 0.463 422 I N 1.765 122.289 120.570 -0.076 0.000 2.352 422 I HA 0.079 4.249 4.170 -0.000 0.000 0.290 422 I C 1.261 177.396 176.117 0.031 0.000 1.036 422 I CA 0.071 61.360 61.300 -0.018 0.000 1.336 422 I CB 1.590 39.576 38.000 -0.022 0.000 1.407 422 I HN 0.890 nan 8.210 nan 0.000 0.497 423 T N 1.971 116.550 114.554 0.041 0.000 3.039 423 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 423 T C 0.563 175.235 174.700 -0.047 0.000 1.052 423 T CA 0.270 62.376 62.100 0.011 0.000 1.125 423 T CB 0.309 69.200 68.868 0.038 0.000 0.908 423 T HN 0.332 nan 8.240 nan 0.000 0.473 424 K N 0.422 120.799 120.400 -0.038 0.000 2.546 424 K HA 0.632 4.952 4.320 -0.000 0.000 0.264 424 K C -1.612 174.862 176.600 -0.210 0.000 0.937 424 K CA -0.327 55.816 56.287 -0.241 0.000 0.833 424 K CB 2.532 34.688 32.500 -0.575 0.000 1.378 424 K HN -0.008 nan 8.250 nan 0.000 0.432 425 T N 2.503 116.975 114.554 -0.136 0.000 2.890 425 T HA 0.559 4.909 4.350 -0.000 0.000 0.295 425 T C -0.541 174.091 174.700 -0.113 0.000 0.993 425 T CA -0.529 61.527 62.100 -0.074 0.000 0.979 425 T CB 0.259 69.147 68.868 0.035 0.000 0.967 425 T HN 0.318 nan 8.240 nan 0.000 0.441 426 I N 3.866 124.367 120.570 -0.115 0.000 2.354 426 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 426 I C -0.801 175.254 176.117 -0.103 0.000 0.989 426 I CA -1.033 60.216 61.300 -0.085 0.000 1.188 426 I CB 1.679 39.685 38.000 0.010 0.000 1.342 426 I HN 0.328 nan 8.210 nan 0.000 0.457 427 L N 6.930 128.097 121.223 -0.094 0.000 2.319 427 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 427 L C 0.381 177.183 176.870 -0.112 0.000 1.005 427 L CA -0.367 54.405 54.840 -0.114 0.000 0.828 427 L CB 0.856 42.869 42.059 -0.078 0.000 1.227 427 L HN 0.584 nan 8.230 nan 0.000 0.415 428 R N 4.487 124.896 120.500 -0.152 0.000 3.333 428 R HA -0.170 4.170 4.340 -0.000 0.000 0.256 428 R C 1.020 177.276 176.300 -0.074 0.000 1.010 428 R CA 1.107 57.136 56.100 -0.118 0.000 0.680 428 R CB -1.488 28.760 30.300 -0.088 0.000 1.102 428 R HN 1.460 nan 8.270 nan 0.000 0.440 429 G N -1.415 107.343 108.800 -0.069 0.000 2.205 429 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.261 429 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.261 429 G C -0.263 174.643 174.900 0.010 0.000 0.980 429 G CA 0.358 45.463 45.100 0.008 0.000 0.632 429 G HN 0.505 nan 8.290 nan 0.000 0.533 430 D N 0.222 120.609 120.400 -0.021 0.000 2.256 430 D HA 0.491 5.131 4.640 -0.000 0.000 0.246 430 D C 0.361 176.634 176.300 -0.045 0.000 1.042 430 D CA -0.414 53.571 54.000 -0.025 0.000 0.841 430 D CB 2.208 42.993 40.800 -0.025 0.000 1.223 430 D HN 0.065 nan 8.370 nan 0.000 0.470 431 V N 3.401 123.278 119.914 -0.062 0.000 2.446 431 V HA 0.021 4.141 4.120 -0.000 0.000 0.276 431 V C 1.601 177.653 176.094 -0.070 0.000 1.030 431 V CA 0.233 62.471 62.300 -0.105 0.000 1.033 431 V CB 0.068 31.808 31.823 -0.138 0.000 0.993 431 V HN 0.475 nan 8.190 nan 0.000 0.477 432 I N 2.289 122.834 120.570 -0.042 0.000 4.070 432 I HA 0.385 4.555 4.170 -0.000 0.000 0.328 432 I C 0.281 176.436 176.117 0.063 0.000 1.298 432 I CA 0.188 61.511 61.300 0.038 0.000 1.173 432 I CB 0.293 38.337 38.000 0.073 0.000 1.051 432 I HN 0.500 nan 8.210 nan 0.000 0.409 433 Y N 1.721 121.901 120.300 -0.200 0.000 2.470 433 Y HA 0.616 5.166 4.550 -0.000 0.000 0.341 433 Y C -2.084 173.612 175.900 -0.339 0.000 1.021 433 Y CA -1.355 56.495 58.100 -0.417 0.000 1.025 433 Y CB 1.600 39.798 38.460 -0.437 0.000 1.266 433 Y HN 0.045 nan 8.280 nan 0.000 0.448 434 D N 5.721 125.324 120.400 -1.329 0.000 2.896 434 D HA 0.157 4.797 4.640 -0.000 0.000 0.241 434 D C 0.232 175.842 176.300 -1.150 0.000 1.188 434 D CA -0.404 53.045 54.000 -0.919 0.000 0.879 434 D CB 2.054 42.556 40.800 -0.498 0.000 1.553 434 D HN 0.863 nan 8.370 nan 0.000 0.515 435 I N 2.746 122.878 120.570 -0.730 0.000 2.700 435 I HA -0.153 4.017 4.170 -0.000 0.000 0.261 435 I C 1.300 177.242 176.117 -0.293 0.000 1.219 435 I CA 1.233 62.278 61.300 -0.425 0.000 1.463 435 I CB 0.351 38.248 38.000 -0.170 0.000 1.092 435 I HN 0.427 nan 8.210 nan 0.000 0.452 436 E N -0.460 119.573 120.200 -0.277 0.000 2.251 436 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 436 E C 1.848 178.340 176.600 -0.180 0.000 0.964 436 E CA 0.469 56.762 56.400 -0.180 0.000 0.868 436 E CB 0.247 29.866 29.700 -0.134 0.000 0.828 436 E HN 0.604 nan 8.360 nan 0.000 0.481 437 Q N -0.536 119.116 119.800 -0.246 0.000 2.396 437 Q HA 0.202 4.542 4.340 -0.000 0.000 0.220 437 Q C 0.989 176.865 176.000 -0.206 0.000 0.900 437 Q CA 0.454 56.140 55.803 -0.194 0.000 0.925 437 Q CB 1.473 30.104 28.738 -0.178 0.000 1.065 437 Q HN 0.238 nan 8.270 nan 0.000 0.535 438 G N 1.261 109.829 108.800 -0.387 0.000 2.826 438 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.233 438 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.233 438 G C -0.982 173.586 174.900 -0.554 0.000 1.296 438 G CA -0.490 44.387 45.100 -0.372 0.000 1.001 438 G HN 0.180 nan 8.290 nan 0.000 0.576 439 F N 2.767 122.695 119.950 -0.037 0.000 2.359 439 F HA 0.531 5.058 4.527 -0.000 0.000 0.369 439 F C -1.052 174.723 175.800 -0.042 0.000 1.084 439 F CA -1.389 56.603 58.000 -0.013 0.000 1.096 439 F CB 1.830 40.848 39.000 0.030 0.000 1.335 439 F HN 0.168 nan 8.300 nan 0.000 0.457 440 P HA -0.127 nan 4.420 nan 0.000 0.215 440 P C 0.222 177.536 177.300 0.023 0.000 1.153 440 P CA 1.055 64.156 63.100 0.000 0.000 0.853 440 P CB 0.077 31.746 31.700 -0.052 0.000 0.788 441 V N -4.993 114.945 119.914 0.039 0.000 3.103 441 V HA 0.833 4.953 4.120 -0.000 0.000 0.318 441 V C -0.122 175.989 176.094 0.028 0.000 1.114 441 V CA -1.702 60.612 62.300 0.023 0.000 1.020 441 V CB 1.052 32.878 31.823 0.006 0.000 1.085 441 V HN 0.080 nan 8.190 nan 0.000 0.446 442 A N 1.924 124.747 122.820 0.004 0.000 2.425 442 A HA 0.607 4.927 4.320 -0.000 0.000 0.242 442 A C -2.175 175.398 177.584 -0.018 0.000 1.077 442 A CA -1.079 50.952 52.037 -0.010 0.000 0.781 442 A CB -1.019 17.970 19.000 -0.018 0.000 1.020 442 A HN 0.884 nan 8.150 nan 0.000 0.494 443 P HA 0.070 nan 4.420 nan 0.000 0.258 443 P C -0.199 177.063 177.300 -0.064 0.000 1.172 443 P CA 0.654 63.721 63.100 -0.055 0.000 0.762 443 P CB 0.265 31.918 31.700 -0.079 0.000 0.764 444 K N 1.466 121.827 120.400 -0.066 0.000 2.501 444 K HA 0.333 4.653 4.320 -0.000 0.000 0.204 444 K C 0.745 177.283 176.600 -0.104 0.000 1.067 444 K CA -0.444 55.797 56.287 -0.076 0.000 1.060 444 K CB -0.099 32.370 32.500 -0.053 0.000 0.873 444 K HN 0.310 nan 8.250 nan 0.000 0.540 445 G N 0.614 109.334 108.800 -0.133 0.000 2.594 445 G HA2 0.350 4.309 3.960 -0.000 0.000 0.243 445 G HA3 0.350 4.309 3.960 -0.000 0.000 0.243 445 G C -0.866 173.890 174.900 -0.240 0.000 1.229 445 G CA -0.300 44.694 45.100 -0.176 0.000 0.843 445 G HN 0.312 nan 8.290 nan 0.000 0.578 446 Q N -0.912 118.737 119.800 -0.253 0.000 2.484 446 Q HA 0.476 4.816 4.340 -0.000 0.000 0.285 446 Q C -1.293 174.505 176.000 -0.337 0.000 1.097 446 Q CA -0.736 54.906 55.803 -0.268 0.000 0.802 446 Q CB 2.391 31.043 28.738 -0.143 0.000 1.444 446 Q HN 0.471 nan 8.270 nan 0.000 0.429 447 F N 0.939 120.751 119.950 -0.229 0.000 2.389 447 F HA 0.386 4.913 4.527 -0.000 0.000 0.337 447 F C 0.154 175.840 175.800 -0.190 0.000 1.112 447 F CA -0.282 57.571 58.000 -0.245 0.000 1.192 447 F CB 0.662 39.370 39.000 -0.488 0.000 1.185 447 F HN 0.228 nan 8.300 nan 0.000 0.552 448 I N 4.776 125.384 120.570 0.064 0.000 2.355 448 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 448 I C -0.966 175.148 176.117 -0.006 0.000 0.999 448 I CA -0.422 60.878 61.300 0.000 0.000 1.163 448 I CB 1.162 39.149 38.000 -0.021 0.000 1.316 448 I HN 0.284 nan 8.210 nan 0.000 0.454 449 L N 6.341 127.535 121.223 -0.048 0.000 2.362 449 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 449 L C -0.525 176.197 176.870 -0.247 0.000 0.998 449 L CA -0.814 53.955 54.840 -0.118 0.000 0.820 449 L CB 1.968 43.986 42.059 -0.068 0.000 1.270 449 L HN 0.411 nan 8.230 nan 0.000 0.415 450 K N 2.022 122.216 120.400 -0.342 0.000 2.203 450 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 450 K C -0.927 175.335 176.600 -0.564 0.000 0.944 450 K CA -0.597 55.490 56.287 -0.334 0.000 0.829 450 K CB 1.252 33.677 32.500 -0.125 0.000 1.125 450 K HN 0.406 nan 8.250 nan 0.000 0.430 451 H N 0.000 119.084 119.070 0.024 0.000 2.539 451 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 451 H CA 0.000 56.063 56.048 0.025 0.000 1.023 451 H CB 0.000 29.775 29.762 0.022 0.000 1.292 451 H HN 0.000 nan 8.280 nan 0.000 0.496