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 3ohb_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPHMSKFTWK ELIQLGSPSK AYESSLACIA HIDMNAFFAQ VEQMRCGLSK DATA SEQUENCE EDPVVCVQWN SIIAVSYAAR KYGISRMDTI QEALKKCSNL IPIHTAVFKK DATA SEQUENCE GEDFWQYHDG CGSWVQDPAK QISVEDHKVS LEPYRRESRK ALAIFKWACD DATA SEQUENCE LVERASIDEV FLDLGRICFN MLMFDNEYEL TGDLKLKDAL SNIREAFIGG DATA SEQUENCE NYDINSHLPL IPEKIKSLKF EGDVFNPEGR DLITDWDDVI LALGSQVCKG DATA SEQUENCE IRDSIKDILG YTTSCGLSST KNVCKLASNY KKPDAQTIVK NDCLLDFLDC DATA SEQUENCE GKFEITSFWT LGGVLGKELI DVLDLPHENS IKHIRETWPD NAGQLKEFLD DATA SEQUENCE AKVKQSDYDR STSNIDPLKT ADLAEKLFKL SRGRYGLPLS SRPVVKSMMS DATA SEQUENCE NKNLRGKSCN SIVDCISWLE VFCAELTSRI QDLEQEYNKI VIPRTVSISL DATA SEQUENCE KTKSYEVYRK SGPVAYKGIN FQSHELLKVG IKFVTDLDIK GKNKSYYPLT DATA SEQUENCE KLSMTITNFD IIDLQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.287 176.300 -0.021 0.000 2.045 -2 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 -2 D CB 0.000 40.759 40.800 -0.069 0.000 0.688 -1 P HA 0.025 nan 4.420 nan 0.000 0.245 -1 P C 0.709 177.956 177.300 -0.090 0.000 1.212 -1 P CA 0.462 63.534 63.100 -0.046 0.000 0.774 -1 P CB 0.038 31.691 31.700 -0.079 0.000 0.999 0 H N -1.159 117.892 119.070 -0.031 0.000 2.543 0 H HA 0.238 4.790 4.556 -0.006 0.000 0.269 0 H C 0.794 176.125 175.328 0.006 0.000 1.005 0 H CA 0.464 56.506 56.048 -0.009 0.000 1.146 0 H CB 0.256 30.017 29.762 -0.002 0.000 1.353 0 H HN 0.158 nan 8.280 nan 0.000 0.595 1 M N -0.591 119.058 119.600 0.081 0.000 2.664 1 M HA 0.154 4.631 4.480 -0.006 0.000 0.279 1 M C 0.389 176.733 176.300 0.072 0.000 1.275 1 M CA -0.765 54.588 55.300 0.088 0.000 0.829 1 M CB 2.149 34.795 32.600 0.076 0.000 1.727 1 M HN -0.159 nan 8.290 nan 0.000 0.459 2 S N 0.251 116.050 115.700 0.165 0.000 2.569 2 S HA 0.091 4.557 4.470 -0.006 0.000 0.274 2 S C 0.906 175.589 174.600 0.140 0.000 1.353 2 S CA 0.328 58.653 58.200 0.209 0.000 1.023 2 S CB 0.524 63.984 63.200 0.432 0.000 0.876 2 S HN 0.627 nan 8.310 nan 0.000 0.540 3 K N 1.372 121.733 120.400 -0.064 0.000 2.432 3 K HA 0.089 4.405 4.320 -0.006 0.000 0.196 3 K C -0.407 175.970 176.600 -0.372 0.000 1.038 3 K CA 0.609 56.707 56.287 -0.315 0.000 0.986 3 K CB -0.015 32.057 32.500 -0.713 0.000 0.782 3 K HN 0.488 nan 8.250 nan 0.000 0.485 4 F N 0.297 120.361 119.950 0.190 0.000 2.523 4 F HA 0.211 4.734 4.527 -0.006 0.000 0.329 4 F C 0.897 176.590 175.800 -0.178 0.000 1.061 4 F CA -1.164 56.835 58.000 -0.001 0.000 0.967 4 F CB 1.429 40.429 39.000 0.001 0.000 1.218 4 F HN -0.198 nan 8.300 nan 0.000 0.480 5 T N -3.434 111.066 114.554 -0.089 0.000 2.950 5 T HA 0.223 4.569 4.350 -0.006 0.000 0.288 5 T C 0.455 175.064 174.700 -0.151 0.000 1.035 5 T CA -0.710 61.270 62.100 -0.200 0.000 1.028 5 T CB 1.054 69.805 68.868 -0.195 0.000 1.109 5 T HN 0.645 nan 8.240 nan 0.000 0.514 6 W N 0.655 121.888 121.300 -0.112 0.000 2.321 6 W HA -0.036 4.620 4.660 -0.006 0.000 0.306 6 W C 2.746 179.211 176.519 -0.089 0.000 1.217 6 W CA 1.383 58.640 57.345 -0.146 0.000 1.257 6 W CB -0.097 29.284 29.460 -0.131 0.000 1.145 6 W HN 0.805 nan 8.180 nan 0.000 0.509 7 K N 0.841 121.346 120.400 0.175 0.000 2.044 7 K HA -0.264 4.052 4.320 -0.006 0.000 0.210 7 K C 1.697 178.309 176.600 0.020 0.000 1.049 7 K CA 2.154 58.497 56.287 0.094 0.000 0.927 7 K CB -0.304 32.231 32.500 0.059 0.000 0.713 7 K HN 0.157 nan 8.250 nan 0.000 0.443 8 E N 0.248 120.444 120.200 -0.008 0.000 2.153 8 E HA -0.198 4.149 4.350 -0.006 0.000 0.194 8 E C 1.945 178.496 176.600 -0.082 0.000 0.988 8 E CA 1.026 57.405 56.400 -0.036 0.000 0.811 8 E CB -0.053 29.659 29.700 0.021 0.000 0.746 8 E HN 0.226 nan 8.360 nan 0.000 0.466 9 L N 0.802 121.961 121.223 -0.106 0.000 2.044 9 L HA -0.104 4.233 4.340 -0.006 0.000 0.205 9 L C 1.952 178.805 176.870 -0.028 0.000 1.075 9 L CA 1.378 56.147 54.840 -0.119 0.000 0.747 9 L CB -0.161 41.721 42.059 -0.294 0.000 0.903 9 L HN 0.089 nan 8.230 nan 0.000 0.435 10 I N 0.324 120.889 120.570 -0.008 0.000 2.394 10 I HA -0.260 3.906 4.170 -0.006 0.000 0.251 10 I C 2.467 178.446 176.117 -0.230 0.000 1.136 10 I CA 1.503 62.737 61.300 -0.111 0.000 1.425 10 I CB -1.268 36.787 38.000 0.090 0.000 1.079 10 I HN 0.613 nan 8.210 nan 0.000 0.425 11 Q N 0.910 120.633 119.800 -0.129 0.000 2.437 11 Q HA -0.115 4.221 4.340 -0.006 0.000 0.210 11 Q C 2.000 177.904 176.000 -0.160 0.000 0.972 11 Q CA 0.943 56.665 55.803 -0.135 0.000 0.903 11 Q CB -0.419 28.262 28.738 -0.096 0.000 0.967 11 Q HN 0.458 nan 8.270 nan 0.000 0.486 12 L N 0.632 121.750 121.223 -0.175 0.000 2.187 12 L HA -0.076 4.261 4.340 -0.006 0.000 0.213 12 L C 2.250 179.008 176.870 -0.186 0.000 1.100 12 L CA 1.033 55.792 54.840 -0.134 0.000 0.765 12 L CB -0.610 41.425 42.059 -0.041 0.000 0.904 12 L HN 0.493 nan 8.230 nan 0.000 0.437 13 G N -1.287 107.279 108.800 -0.391 0.000 2.848 13 G HA2 -0.103 3.853 3.960 -0.006 0.000 0.208 13 G HA3 -0.103 3.853 3.960 -0.006 0.000 0.208 13 G C 0.649 175.444 174.900 -0.176 0.000 1.152 13 G CA 0.175 45.063 45.100 -0.353 0.000 0.789 13 G HN 0.254 nan 8.290 nan 0.000 0.531 14 S N 0.539 116.160 115.700 -0.133 0.000 2.448 14 S HA 0.496 4.963 4.470 -0.006 0.000 0.320 14 S C -1.252 173.329 174.600 -0.032 0.000 1.071 14 S CA -1.509 56.649 58.200 -0.070 0.000 1.113 14 S CB 1.956 65.118 63.200 -0.063 0.000 0.972 14 S HN -0.085 nan 8.310 nan 0.000 0.465 15 P HA -0.122 nan 4.420 nan 0.000 0.218 15 P C 1.541 178.864 177.300 0.039 0.000 1.148 15 P CA 1.227 64.331 63.100 0.007 0.000 0.822 15 P CB -0.036 31.665 31.700 0.001 0.000 0.784 16 S N -1.155 114.567 115.700 0.037 0.000 2.436 16 S HA 0.004 4.470 4.470 -0.006 0.000 0.228 16 S C 1.586 176.279 174.600 0.153 0.000 1.014 16 S CA 0.801 59.046 58.200 0.075 0.000 0.950 16 S CB -0.540 62.686 63.200 0.044 0.000 0.784 16 S HN 0.130 nan 8.310 nan 0.000 0.504 17 K N 0.394 120.833 120.400 0.064 0.000 2.402 17 K HA 0.513 4.829 4.320 -0.006 0.000 0.203 17 K C 1.959 178.476 176.600 -0.137 0.000 1.077 17 K CA 0.467 56.727 56.287 -0.044 0.000 1.051 17 K CB 0.204 32.657 32.500 -0.077 0.000 0.907 17 K HN 0.331 nan 8.250 nan 0.000 0.554 18 A N 1.148 123.950 122.820 -0.030 0.000 1.978 18 A HA -0.214 4.102 4.320 -0.006 0.000 0.220 18 A C 2.050 179.587 177.584 -0.077 0.000 1.170 18 A CA 1.450 53.451 52.037 -0.059 0.000 0.636 18 A CB -0.825 18.163 19.000 -0.021 0.000 0.810 18 A HN 0.565 nan 8.150 nan 0.000 0.448 19 Y N -0.375 119.879 120.300 -0.077 0.000 2.403 19 Y HA -0.045 4.501 4.550 -0.006 0.000 0.291 19 Y C 1.809 177.657 175.900 -0.086 0.000 1.143 19 Y CA 1.321 59.367 58.100 -0.091 0.000 1.257 19 Y CB -0.400 37.990 38.460 -0.117 0.000 0.984 19 Y HN 0.451 nan 8.280 nan 0.000 0.550 20 E N 1.019 120.645 120.200 -0.957 0.000 2.299 20 E HA -0.033 4.313 4.350 -0.006 0.000 0.193 20 E C 0.540 176.958 176.600 -0.304 0.000 0.998 20 E CA 0.290 56.251 56.400 -0.732 0.000 0.851 20 E CB 0.021 29.275 29.700 -0.744 0.000 0.795 20 E HN 0.335 nan 8.360 nan 0.000 0.492 21 S N 0.218 115.780 115.700 -0.230 0.000 2.549 21 S HA 0.014 4.480 4.470 -0.006 0.000 0.283 21 S C 1.075 175.637 174.600 -0.063 0.000 1.320 21 S CA 0.183 58.312 58.200 -0.119 0.000 1.058 21 S CB 1.158 64.288 63.200 -0.118 0.000 0.882 21 S HN 0.346 nan 8.310 nan 0.000 0.498 22 S N 4.826 120.538 115.700 0.019 0.000 2.507 22 S HA -0.001 4.465 4.470 -0.006 0.000 0.235 22 S C 1.276 175.852 174.600 -0.040 0.000 0.988 22 S CA 0.516 58.774 58.200 0.097 0.000 0.944 22 S CB -0.387 62.996 63.200 0.305 0.000 0.762 22 S HN 0.738 nan 8.310 nan 0.000 0.526 23 L N 1.287 122.396 121.223 -0.191 0.000 2.612 23 L HA 0.336 4.673 4.340 -0.006 0.000 0.230 23 L C 1.261 178.032 176.870 -0.165 0.000 1.140 23 L CA -0.344 54.304 54.840 -0.321 0.000 0.896 23 L CB -0.692 41.140 42.059 -0.379 0.000 1.065 23 L HN 0.275 nan 8.230 nan 0.000 0.447 24 A N -0.255 122.504 122.820 -0.102 0.000 2.555 24 A HA 0.051 4.367 4.320 -0.006 0.000 0.233 24 A C -0.056 177.501 177.584 -0.045 0.000 1.060 24 A CA 0.074 52.074 52.037 -0.062 0.000 0.759 24 A CB 0.132 19.110 19.000 -0.037 0.000 0.995 24 A HN 0.383 nan 8.150 nan 0.000 0.506 25 C N 5.214 124.498 119.300 -0.027 0.000 2.386 25 C HA 0.622 5.078 4.460 -0.006 0.000 0.318 25 C C -0.785 174.210 174.990 0.008 0.000 1.128 25 C CA -0.816 58.195 59.018 -0.012 0.000 1.438 25 C CB -1.326 26.402 27.740 -0.020 0.000 1.987 25 C HN 0.624 nan 8.230 nan 0.000 0.426 26 I N 4.719 125.303 120.570 0.022 0.000 2.562 26 I HA 0.691 4.858 4.170 -0.006 0.000 0.301 26 I C 0.507 176.665 176.117 0.068 0.000 1.003 26 I CA -0.408 60.923 61.300 0.051 0.000 1.127 26 I CB 1.416 39.451 38.000 0.059 0.000 1.304 26 I HN 0.748 nan 8.210 nan 0.000 0.446 27 A N 5.070 127.938 122.820 0.081 0.000 2.355 27 A HA 0.541 4.857 4.320 -0.006 0.000 0.317 27 A C -0.987 176.640 177.584 0.071 0.000 1.094 27 A CA -0.519 51.550 52.037 0.054 0.000 0.764 27 A CB 1.176 20.175 19.000 -0.003 0.000 1.230 27 A HN 0.844 nan 8.150 nan 0.000 0.448 28 H N 2.835 121.849 119.070 -0.093 0.000 2.481 28 H HA 0.629 5.182 4.556 -0.006 0.000 0.333 28 H C -1.518 173.646 175.328 -0.273 0.000 1.066 28 H CA -0.381 55.466 56.048 -0.336 0.000 1.209 28 H CB 0.851 30.392 29.762 -0.368 0.000 1.445 28 H HN 0.561 nan 8.280 nan 0.000 0.488 29 I N 4.995 125.090 120.570 -0.792 0.000 2.418 29 I HA 0.132 4.298 4.170 -0.006 0.000 0.287 29 I C -0.552 175.196 176.117 -0.614 0.000 1.008 29 I CA -0.573 60.418 61.300 -0.514 0.000 1.104 29 I CB 1.964 39.741 38.000 -0.372 0.000 1.264 29 I HN 0.503 nan 8.210 nan 0.000 0.438 30 D N 7.999 128.188 120.400 -0.353 0.000 2.593 30 D HA 0.291 4.927 4.640 -0.006 0.000 0.251 30 D C -0.460 175.773 176.300 -0.111 0.000 1.140 30 D CA -0.553 53.291 54.000 -0.260 0.000 0.855 30 D CB 1.677 42.394 40.800 -0.139 0.000 1.267 30 D HN 0.242 nan 8.370 nan 0.000 0.532 31 M N 2.452 121.970 119.600 -0.136 0.000 2.252 31 M HA 0.052 4.528 4.480 -0.006 0.000 0.348 31 M C 0.238 176.573 176.300 0.059 0.000 1.334 31 M CA 0.314 55.585 55.300 -0.050 0.000 1.071 31 M CB -0.637 31.827 32.600 -0.225 0.000 1.763 31 M HN 0.200 nan 8.290 nan 0.000 0.452 32 N N 2.010 120.780 118.700 0.116 0.000 2.497 32 N HA 0.316 5.053 4.740 -0.006 0.000 0.268 32 N C 0.379 176.062 175.510 0.288 0.000 1.171 32 N CA 0.020 53.186 53.050 0.194 0.000 0.948 32 N CB 0.517 39.034 38.487 0.049 0.000 1.069 32 N HN 0.823 nan 8.380 nan 0.000 0.460 33 A N 1.738 124.749 122.820 0.319 0.000 2.462 33 A HA -0.257 4.060 4.320 -0.006 0.000 0.294 33 A C 1.002 178.678 177.584 0.153 0.000 1.461 33 A CA 0.334 52.478 52.037 0.178 0.000 0.765 33 A CB -1.871 17.244 19.000 0.193 0.000 1.071 33 A HN 0.768 nan 8.150 nan 0.000 0.401 34 F N 0.567 120.493 119.950 -0.039 0.000 2.043 34 F HA -0.118 4.406 4.527 -0.005 0.000 0.297 34 F C 1.696 177.538 175.800 0.070 0.000 1.121 34 F CA 2.595 60.575 58.000 -0.034 0.000 1.199 34 F CB -0.489 38.492 39.000 -0.030 0.000 0.968 34 F HN 0.456 nan 8.300 nan 0.000 0.478 35 F N 0.620 120.292 119.950 -0.463 0.000 2.216 35 F HA -0.037 4.487 4.527 -0.005 0.000 0.300 35 F C 2.625 178.220 175.800 -0.342 0.000 1.085 35 F CA 0.727 58.283 58.000 -0.739 0.000 1.326 35 F CB -1.919 36.520 39.000 -0.935 0.000 1.027 35 F HN 0.111 nan 8.300 nan 0.000 0.497 36 A N -0.400 122.414 122.820 -0.010 0.000 1.898 36 A HA -0.188 4.128 4.320 -0.006 0.000 0.216 36 A C 2.206 179.820 177.584 0.050 0.000 1.181 36 A CA 1.267 53.314 52.037 0.016 0.000 0.620 36 A CB -0.712 18.293 19.000 0.008 0.000 0.819 36 A HN 0.390 nan 8.150 nan 0.000 0.442 37 Q N -0.442 119.401 119.800 0.071 0.000 2.084 37 Q HA -0.115 4.221 4.340 -0.006 0.000 0.202 37 Q C 2.170 178.296 176.000 0.210 0.000 0.978 37 Q CA 1.602 57.508 55.803 0.172 0.000 0.844 37 Q CB -0.328 28.570 28.738 0.267 0.000 0.898 37 Q HN 0.505 nan 8.270 nan 0.000 0.426 38 V N 1.469 121.392 119.914 0.014 0.000 2.343 38 V HA -0.242 3.874 4.120 -0.006 0.000 0.247 38 V C 2.133 178.284 176.094 0.094 0.000 1.051 38 V CA 1.741 64.083 62.300 0.070 0.000 1.036 38 V CB -0.442 31.312 31.823 -0.115 0.000 0.654 38 V HN 0.319 nan 8.190 nan 0.000 0.451 39 E N -0.246 119.999 120.200 0.075 0.000 2.106 39 E HA -0.232 4.114 4.350 -0.006 0.000 0.192 39 E C 2.171 178.776 176.600 0.008 0.000 0.984 39 E CA 1.109 57.523 56.400 0.024 0.000 0.806 39 E CB -0.380 29.348 29.700 0.045 0.000 0.750 39 E HN 0.688 nan 8.360 nan 0.000 0.458 40 Q N -0.019 119.809 119.800 0.046 0.000 2.045 40 Q HA -0.180 4.156 4.340 -0.006 0.000 0.206 40 Q C 2.011 178.033 176.000 0.037 0.000 0.991 40 Q CA 1.468 57.299 55.803 0.046 0.000 0.851 40 Q CB 0.034 28.820 28.738 0.080 0.000 0.911 40 Q HN 0.172 nan 8.270 nan 0.000 0.418 41 M N -0.091 119.550 119.600 0.069 0.000 2.132 41 M HA -0.122 4.354 4.480 -0.006 0.000 0.263 41 M C 2.227 178.527 176.300 -0.001 0.000 1.065 41 M CA 1.413 56.732 55.300 0.032 0.000 1.122 41 M CB -1.077 31.548 32.600 0.041 0.000 1.365 41 M HN 0.251 nan 8.290 nan 0.000 0.411 42 R N -0.236 120.258 120.500 -0.009 0.000 2.091 42 R HA -0.142 4.194 4.340 -0.006 0.000 0.238 42 R C 1.625 177.877 176.300 -0.079 0.000 1.136 42 R CA 1.704 57.767 56.100 -0.062 0.000 0.959 42 R CB -0.108 30.108 30.300 -0.141 0.000 0.856 42 R HN 0.384 nan 8.270 nan 0.000 0.437 43 C N 0.314 119.572 119.300 -0.071 0.000 2.673 43 C HA 0.325 4.782 4.460 -0.006 0.000 0.274 43 C C 1.145 176.116 174.990 -0.031 0.000 1.276 43 C CA 0.180 59.163 59.018 -0.060 0.000 1.701 43 C CB -0.594 27.111 27.740 -0.058 0.000 1.836 43 C HN 0.808 nan 8.230 nan 0.000 0.596 44 G N 1.296 110.081 108.800 -0.025 0.000 2.198 44 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.260 44 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.260 44 G C -0.056 174.839 174.900 -0.007 0.000 1.025 44 G CA 0.159 45.249 45.100 -0.017 0.000 0.769 44 G HN 0.557 nan 8.290 nan 0.000 0.507 45 L N 0.147 121.370 121.223 -0.001 0.000 2.431 45 L HA 0.730 5.066 4.340 -0.006 0.000 0.260 45 L C 1.234 178.114 176.870 0.017 0.000 1.098 45 L CA -0.296 54.549 54.840 0.008 0.000 0.800 45 L CB 1.478 43.543 42.059 0.010 0.000 1.210 45 L HN 0.403 nan 8.230 nan 0.000 0.465 46 S N -0.862 114.852 115.700 0.022 0.000 2.718 46 S HA 0.447 4.914 4.470 -0.006 0.000 0.300 46 S C 0.761 175.388 174.600 0.045 0.000 1.117 46 S CA -0.139 58.078 58.200 0.029 0.000 1.002 46 S CB 1.667 64.882 63.200 0.024 0.000 1.092 46 S HN 0.590 nan 8.310 nan 0.000 0.542 47 K N 0.263 120.694 120.400 0.051 0.000 2.281 47 K HA -0.073 4.244 4.320 -0.006 0.000 0.203 47 K C 1.487 178.130 176.600 0.073 0.000 1.046 47 K CA 2.109 58.437 56.287 0.069 0.000 0.938 47 K CB -1.216 31.320 32.500 0.061 0.000 0.737 47 K HN 0.801 nan 8.250 nan 0.000 0.458 48 E N 0.904 121.139 120.200 0.059 0.000 2.442 48 E HA 0.057 4.404 4.350 -0.006 0.000 0.195 48 E C -0.180 176.460 176.600 0.068 0.000 1.030 48 E CA 0.066 56.505 56.400 0.064 0.000 0.869 48 E CB 0.356 30.086 29.700 0.050 0.000 0.857 48 E HN 0.562 nan 8.360 nan 0.000 0.505 49 D N 2.056 122.487 120.400 0.053 0.000 2.348 49 D HA 0.048 4.685 4.640 -0.006 0.000 0.253 49 D C -2.160 174.162 176.300 0.037 0.000 1.161 49 D CA -1.540 52.482 54.000 0.038 0.000 0.876 49 D CB 0.993 41.807 40.800 0.022 0.000 1.160 49 D HN -0.004 nan 8.370 nan 0.000 0.459 50 P HA 0.071 nan 4.420 nan 0.000 0.247 50 P C -0.252 177.017 177.300 -0.053 0.000 1.756 50 P CA -0.264 62.834 63.100 -0.004 0.000 1.117 50 P CB 0.275 31.941 31.700 -0.057 0.000 1.869 51 V N 4.279 124.177 119.914 -0.027 0.000 2.607 51 V HA 0.290 4.407 4.120 -0.006 0.000 0.289 51 V C 0.842 176.897 176.094 -0.065 0.000 1.053 51 V CA -0.380 61.893 62.300 -0.045 0.000 0.996 51 V CB 1.754 33.571 31.823 -0.009 0.000 0.995 51 V HN 0.362 nan 8.190 nan 0.000 0.476 52 V N 2.298 122.151 119.914 -0.102 0.000 2.789 52 V HA 0.611 4.727 4.120 -0.006 0.000 0.311 52 V C -0.367 175.669 176.094 -0.095 0.000 1.073 52 V CA -0.914 61.321 62.300 -0.108 0.000 0.921 52 V CB 1.357 33.094 31.823 -0.144 0.000 1.009 52 V HN 0.941 nan 8.190 nan 0.000 0.426 53 C N 4.895 124.155 119.300 -0.067 0.000 2.347 53 C HA 0.810 5.267 4.460 -0.006 0.000 0.353 53 C C 0.083 175.030 174.990 -0.073 0.000 1.273 53 C CA 0.080 59.077 59.018 -0.035 0.000 1.861 53 C CB -0.265 27.476 27.740 0.002 0.000 2.420 53 C HN 0.888 nan 8.230 nan 0.000 0.542 54 V N 6.855 126.718 119.914 -0.085 0.000 2.555 54 V HA 0.489 4.606 4.120 -0.006 0.000 0.302 54 V C -0.296 175.583 176.094 -0.358 0.000 1.038 54 V CA -0.352 61.883 62.300 -0.108 0.000 0.887 54 V CB 1.569 33.418 31.823 0.043 0.000 0.991 54 V HN 0.863 nan 8.190 nan 0.000 0.434 55 Q N 3.409 123.037 119.800 -0.286 0.000 2.347 55 Q HA 0.369 4.705 4.340 -0.006 0.000 0.265 55 Q C -0.556 175.354 176.000 -0.151 0.000 1.024 55 Q CA -0.315 55.184 55.803 -0.506 0.000 0.731 55 Q CB 0.965 29.506 28.738 -0.328 0.000 1.245 55 Q HN 0.830 nan 8.270 nan 0.000 0.472 56 W N 1.858 123.327 121.300 0.283 0.000 2.415 56 W HA -0.455 4.200 4.660 -0.008 0.000 0.295 56 W C 0.905 177.590 176.519 0.276 0.000 1.773 56 W CA 0.844 58.386 57.345 0.329 0.000 1.863 56 W CB -1.189 28.389 29.460 0.197 0.000 0.927 56 W HN 0.616 nan 8.180 nan 0.000 0.461 57 N N 0.535 119.502 118.700 0.444 0.000 2.203 57 N HA 0.175 4.911 4.740 -0.006 0.000 0.207 57 N C -0.735 174.893 175.510 0.198 0.000 1.130 57 N CA 0.552 53.782 53.050 0.300 0.000 0.861 57 N CB 0.807 39.435 38.487 0.236 0.000 1.005 57 N HN 0.005 nan 8.380 nan 0.000 0.507 58 S N 0.733 116.534 115.700 0.169 0.000 2.489 58 S HA 0.475 4.941 4.470 -0.006 0.000 0.291 58 S C 0.408 175.022 174.600 0.024 0.000 1.151 58 S CA -0.570 57.681 58.200 0.085 0.000 1.082 58 S CB 1.658 64.909 63.200 0.085 0.000 1.019 58 S HN 0.068 nan 8.310 nan 0.000 0.492 59 I N 3.765 124.328 120.570 -0.011 0.000 2.452 59 I HA 0.144 4.310 4.170 -0.006 0.000 0.287 59 I C 1.153 177.229 176.117 -0.068 0.000 1.079 59 I CA 0.106 61.373 61.300 -0.055 0.000 1.387 59 I CB 0.493 38.450 38.000 -0.072 0.000 1.404 59 I HN 0.723 nan 8.210 nan 0.000 0.522 60 I N 3.438 123.955 120.570 -0.089 0.000 4.070 60 I HA 0.579 4.745 4.170 -0.006 0.000 0.328 60 I C 0.601 176.601 176.117 -0.195 0.000 1.298 60 I CA -0.020 61.205 61.300 -0.125 0.000 1.173 60 I CB 0.441 38.376 38.000 -0.108 0.000 1.051 60 I HN 0.469 nan 8.210 nan 0.000 0.409 61 A N 0.814 123.539 122.820 -0.158 0.000 2.547 61 A HA 0.758 5.074 4.320 -0.006 0.000 0.297 61 A C -1.207 176.304 177.584 -0.122 0.000 1.056 61 A CA -0.441 51.495 52.037 -0.168 0.000 0.688 61 A CB 1.845 20.732 19.000 -0.189 0.000 1.282 61 A HN -0.020 nan 8.150 nan 0.000 0.400 62 V N 2.578 122.411 119.914 -0.134 0.000 2.407 62 V HA 0.493 4.609 4.120 -0.006 0.000 0.291 62 V C 0.760 176.764 176.094 -0.149 0.000 1.018 62 V CA -0.243 61.976 62.300 -0.136 0.000 0.842 62 V CB 1.261 32.988 31.823 -0.160 0.000 0.996 62 V HN 1.225 nan 8.190 nan 0.000 0.426 63 S N 3.738 119.397 115.700 -0.068 0.000 2.559 63 S HA 0.087 4.553 4.470 -0.006 0.000 0.282 63 S C 0.793 175.362 174.600 -0.051 0.000 1.336 63 S CA 0.196 58.401 58.200 0.009 0.000 1.037 63 S CB 0.202 63.436 63.200 0.056 0.000 0.853 63 S HN 0.539 nan 8.310 nan 0.000 0.523 64 Y N 1.570 121.891 120.300 0.035 0.000 2.333 64 Y HA -0.014 4.533 4.550 -0.006 0.000 0.290 64 Y C 2.684 178.610 175.900 0.044 0.000 1.144 64 Y CA 1.315 59.435 58.100 0.034 0.000 1.228 64 Y CB -1.007 37.473 38.460 0.033 0.000 0.985 64 Y HN 0.877 nan 8.280 nan 0.000 0.542 65 A N 0.001 122.920 122.820 0.166 0.000 1.877 65 A HA -0.140 4.176 4.320 -0.006 0.000 0.216 65 A C 2.436 180.129 177.584 0.182 0.000 1.186 65 A CA 1.806 53.931 52.037 0.147 0.000 0.620 65 A CB -1.167 17.912 19.000 0.131 0.000 0.822 65 A HN 0.378 nan 8.150 nan 0.000 0.443 66 A N -0.452 122.440 122.820 0.120 0.000 2.015 66 A HA -0.093 4.224 4.320 -0.006 0.000 0.219 66 A C 2.164 179.821 177.584 0.123 0.000 1.163 66 A CA 1.222 53.337 52.037 0.130 0.000 0.646 66 A CB -0.425 18.570 19.000 -0.008 0.000 0.806 66 A HN 0.545 nan 8.150 nan 0.000 0.448 67 R N 0.020 120.523 120.500 0.005 0.000 2.120 67 R HA -0.106 4.230 4.340 -0.006 0.000 0.234 67 R C 1.785 178.081 176.300 -0.006 0.000 1.123 67 R CA 1.455 57.525 56.100 -0.051 0.000 0.975 67 R CB -0.246 29.942 30.300 -0.187 0.000 0.866 67 R HN 0.504 nan 8.270 nan 0.000 0.446 68 K N -0.327 120.074 120.400 0.002 0.000 2.280 68 K HA -0.154 4.163 4.320 -0.006 0.000 0.202 68 K C 0.983 177.432 176.600 -0.251 0.000 1.047 68 K CA 1.170 57.384 56.287 -0.121 0.000 0.942 68 K CB 0.014 32.407 32.500 -0.179 0.000 0.739 68 K HN 0.299 nan 8.250 nan 0.000 0.457 69 Y N -0.262 120.021 120.300 -0.028 0.000 2.466 69 Y HA 0.116 4.662 4.550 -0.006 0.000 0.272 69 Y C 1.468 177.348 175.900 -0.034 0.000 1.169 69 Y CA 0.351 58.433 58.100 -0.029 0.000 1.285 69 Y CB 0.726 39.166 38.460 -0.033 0.000 1.078 69 Y HN 0.219 nan 8.280 nan 0.000 0.523 70 G N 0.657 109.493 108.800 0.060 0.000 2.157 70 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.248 70 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.248 70 G C 0.129 175.035 174.900 0.011 0.000 0.979 70 G CA -0.101 45.011 45.100 0.020 0.000 0.650 70 G HN 0.291 nan 8.290 nan 0.000 0.529 71 I N 1.767 122.349 120.570 0.019 0.000 2.588 71 I HA 0.382 4.548 4.170 -0.006 0.000 0.283 71 I C 0.550 176.635 176.117 -0.052 0.000 1.119 71 I CA 0.239 61.528 61.300 -0.018 0.000 1.419 71 I CB 1.187 39.170 38.000 -0.028 0.000 1.394 71 I HN 0.122 nan 8.210 nan 0.000 0.562 72 S N 5.572 121.239 115.700 -0.055 0.000 2.542 72 S HA 0.482 4.948 4.470 -0.006 0.000 0.293 72 S C -0.245 174.313 174.600 -0.071 0.000 1.089 72 S CA -0.929 57.230 58.200 -0.068 0.000 0.961 72 S CB 1.778 64.947 63.200 -0.052 0.000 1.062 72 S HN 0.492 nan 8.310 nan 0.000 0.483 73 R N 1.408 121.858 120.500 -0.084 0.000 2.583 73 R HA 0.016 4.352 4.340 -0.006 0.000 0.274 73 R C 0.286 176.553 176.300 -0.056 0.000 0.998 73 R CA 0.554 56.605 56.100 -0.082 0.000 1.081 73 R CB -0.028 30.216 30.300 -0.094 0.000 0.940 73 R HN 0.642 nan 8.270 nan 0.000 0.413 74 M N -0.192 119.380 119.600 -0.046 0.000 2.931 74 M HA -0.228 4.248 4.480 -0.006 0.000 0.190 74 M C -0.727 175.565 176.300 -0.013 0.000 0.626 74 M CA 0.837 56.124 55.300 -0.022 0.000 0.722 74 M CB -2.039 30.551 32.600 -0.018 0.000 2.597 74 M HN 0.631 nan 8.290 nan 0.000 0.299 75 D N 1.903 122.289 120.400 -0.023 0.000 2.419 75 D HA 0.264 4.900 4.640 -0.006 0.000 0.236 75 D C 1.074 177.374 176.300 -0.000 0.000 1.165 75 D CA 0.896 54.888 54.000 -0.015 0.000 0.882 75 D CB 0.698 41.481 40.800 -0.028 0.000 1.201 75 D HN 0.474 nan 8.370 nan 0.000 0.443 76 T N -0.964 113.599 114.554 0.015 0.000 2.849 76 T HA 0.137 4.484 4.350 -0.006 0.000 0.284 76 T C 1.409 176.125 174.700 0.026 0.000 1.004 76 T CA -0.799 61.325 62.100 0.039 0.000 1.021 76 T CB 0.832 69.733 68.868 0.056 0.000 1.013 76 T HN 0.224 nan 8.240 nan 0.000 0.527 77 I N 1.038 121.640 120.570 0.054 0.000 2.286 77 I HA -0.132 4.034 4.170 -0.006 0.000 0.248 77 I C 2.383 178.511 176.117 0.019 0.000 1.115 77 I CA 1.530 62.841 61.300 0.018 0.000 1.392 77 I CB -0.703 37.354 38.000 0.095 0.000 1.065 77 I HN 0.617 nan 8.210 nan 0.000 0.418 78 Q N 0.435 120.274 119.800 0.063 0.000 2.084 78 Q HA -0.219 4.117 4.340 -0.006 0.000 0.202 78 Q C 2.183 178.195 176.000 0.021 0.000 0.978 78 Q CA 1.835 57.670 55.803 0.053 0.000 0.844 78 Q CB -0.419 28.360 28.738 0.069 0.000 0.898 78 Q HN 0.650 nan 8.270 nan 0.000 0.426 79 E N 0.738 120.947 120.200 0.016 0.000 2.085 79 E HA -0.158 4.188 4.350 -0.006 0.000 0.194 79 E C 1.927 178.518 176.600 -0.016 0.000 0.994 79 E CA 1.093 57.495 56.400 0.003 0.000 0.801 79 E CB -0.110 29.592 29.700 0.004 0.000 0.743 79 E HN 0.343 nan 8.360 nan 0.000 0.453 80 A N 0.959 123.758 122.820 -0.035 0.000 1.930 80 A HA -0.124 4.192 4.320 -0.006 0.000 0.217 80 A C 2.154 179.688 177.584 -0.085 0.000 1.175 80 A CA 0.908 52.906 52.037 -0.065 0.000 0.627 80 A CB -0.502 18.439 19.000 -0.098 0.000 0.815 80 A HN 0.134 nan 8.150 nan 0.000 0.443 81 L N -0.552 120.625 121.223 -0.076 0.000 2.141 81 L HA -0.164 4.172 4.340 -0.006 0.000 0.209 81 L C 2.704 179.544 176.870 -0.051 0.000 1.094 81 L CA 1.338 56.131 54.840 -0.079 0.000 0.763 81 L CB -0.312 41.720 42.059 -0.046 0.000 0.908 81 L HN 0.244 nan 8.230 nan 0.000 0.437 82 K N -0.178 120.207 120.400 -0.025 0.000 2.211 82 K HA -0.109 4.208 4.320 -0.006 0.000 0.203 82 K C 1.903 178.498 176.600 -0.007 0.000 1.050 82 K CA 0.978 57.259 56.287 -0.009 0.000 0.945 82 K CB -0.250 32.252 32.500 0.003 0.000 0.732 82 K HN 0.461 nan 8.250 nan 0.000 0.451 83 K N -1.350 119.040 120.400 -0.016 0.000 2.356 83 K HA 0.166 4.482 4.320 -0.006 0.000 0.195 83 K C 0.513 177.110 176.600 -0.005 0.000 1.037 83 K CA 0.337 56.635 56.287 0.018 0.000 1.014 83 K CB 0.482 33.002 32.500 0.034 0.000 0.815 83 K HN 0.210 nan 8.250 nan 0.000 0.507 84 C N 0.195 119.410 119.300 -0.143 0.000 2.727 84 C HA 0.269 4.725 4.460 -0.006 0.000 0.369 84 C C 1.157 175.980 174.990 -0.277 0.000 1.067 84 C CA -0.639 58.143 59.018 -0.393 0.000 1.273 84 C CB 0.684 27.990 27.740 -0.724 0.000 1.778 84 C HN 0.333 nan 8.230 nan 0.000 0.467 85 S N 2.937 118.521 115.700 -0.194 0.000 2.428 85 S HA -0.101 4.365 4.470 -0.006 0.000 0.230 85 S C 1.492 176.019 174.600 -0.121 0.000 1.014 85 S CA 1.536 59.670 58.200 -0.110 0.000 0.957 85 S CB -0.180 62.991 63.200 -0.048 0.000 0.784 85 S HN 0.944 nan 8.310 nan 0.000 0.499 86 N N 1.338 119.933 118.700 -0.175 0.000 2.321 86 N HA 0.121 4.858 4.740 -0.006 0.000 0.242 86 N C -0.205 175.201 175.510 -0.173 0.000 1.141 86 N CA -0.279 52.691 53.050 -0.133 0.000 0.864 86 N CB -0.383 38.053 38.487 -0.085 0.000 1.100 86 N HN 0.218 nan 8.380 nan 0.000 0.510 87 L N 0.953 122.043 121.223 -0.222 0.000 2.514 87 L HA 0.182 4.518 4.340 -0.006 0.000 0.280 87 L C 0.041 176.799 176.870 -0.187 0.000 1.223 87 L CA 0.441 55.142 54.840 -0.232 0.000 0.864 87 L CB 0.351 42.255 42.059 -0.259 0.000 1.118 87 L HN 0.168 nan 8.230 nan 0.000 0.494 88 I N 7.080 127.548 120.570 -0.170 0.000 2.557 88 I HA 0.279 4.445 4.170 -0.006 0.000 0.277 88 I C -2.176 173.825 176.117 -0.194 0.000 1.106 88 I CA -1.650 59.568 61.300 -0.137 0.000 1.180 88 I CB 0.718 38.677 38.000 -0.068 0.000 1.392 88 I HN 0.501 nan 8.210 nan 0.000 0.506 89 P HA 0.332 nan 4.420 nan 0.000 0.281 89 P C -0.579 176.575 177.300 -0.244 0.000 1.252 89 P CA 0.006 62.791 63.100 -0.526 0.000 0.778 89 P CB 1.482 32.408 31.700 -1.289 0.000 0.895 90 I N 3.037 123.574 120.570 -0.055 0.000 2.439 90 I HA 0.244 4.410 4.170 -0.006 0.000 0.285 90 I C 0.766 177.037 176.117 0.256 0.000 1.021 90 I CA -0.878 60.522 61.300 0.167 0.000 1.091 90 I CB 1.458 39.513 38.000 0.091 0.000 1.242 90 I HN 0.433 nan 8.210 nan 0.000 0.439 91 H N 4.970 124.261 119.070 0.370 0.000 2.707 91 H HA 0.135 4.688 4.556 -0.005 0.000 0.359 91 H C 0.046 175.508 175.328 0.223 0.000 1.113 91 H CA 0.140 56.359 56.048 0.284 0.000 1.422 91 H CB 1.496 31.414 29.762 0.260 0.000 1.443 91 H HN 0.712 nan 8.280 nan 0.000 0.591 92 T N 1.121 115.599 114.554 -0.126 0.000 2.855 92 T HA 0.299 4.645 4.350 -0.006 0.000 0.322 92 T C 0.576 175.264 174.700 -0.020 0.000 1.088 92 T CA -0.367 61.722 62.100 -0.018 0.000 1.104 92 T CB 0.430 69.188 68.868 -0.184 0.000 0.996 92 T HN 0.681 nan 8.240 nan 0.000 0.549 93 A N 1.554 124.048 122.820 -0.544 0.000 2.492 93 A HA 0.542 4.858 4.320 -0.006 0.000 0.236 93 A C 0.616 178.031 177.584 -0.281 0.000 1.078 93 A CA -0.089 51.522 52.037 -0.711 0.000 0.773 93 A CB -0.495 17.786 19.000 -1.199 0.000 1.023 93 A HN 1.951 nan 8.150 nan 0.000 0.504 94 V N -1.901 117.935 119.914 -0.130 0.000 3.087 94 V HA 0.780 4.896 4.120 -0.006 0.000 0.306 94 V C -0.837 175.310 176.094 0.089 0.000 1.187 94 V CA -1.062 61.287 62.300 0.081 0.000 0.999 94 V CB 1.490 33.429 31.823 0.194 0.000 1.049 94 V HN 0.669 nan 8.190 nan 0.000 0.431 95 F N 1.663 121.763 119.950 0.251 0.000 2.399 95 F HA 0.617 5.140 4.527 -0.007 0.000 0.334 95 F C 0.571 176.504 175.800 0.221 0.000 1.097 95 F CA -0.248 57.859 58.000 0.179 0.000 1.076 95 F CB 1.601 40.719 39.000 0.197 0.000 1.162 95 F HN 0.593 nan 8.300 nan 0.000 0.495 96 K N 3.490 124.024 120.400 0.223 0.000 2.201 96 K HA 0.211 4.527 4.320 -0.006 0.000 0.278 96 K C -0.272 176.272 176.600 -0.093 0.000 1.027 96 K CA -0.793 55.495 56.287 0.001 0.000 0.909 96 K CB 0.888 33.351 32.500 -0.062 0.000 1.062 96 K HN 0.589 nan 8.250 nan 0.000 0.465 97 K N 2.363 122.619 120.400 -0.239 0.000 2.491 97 K HA -0.058 4.258 4.320 -0.006 0.000 0.279 97 K C 0.584 176.997 176.600 -0.311 0.000 1.026 97 K CA 1.593 57.618 56.287 -0.437 0.000 1.070 97 K CB 0.027 32.064 32.500 -0.772 0.000 0.887 97 K HN 0.871 nan 8.250 nan 0.000 0.481 98 G N 2.705 111.344 108.800 -0.268 0.000 2.194 98 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.236 98 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.236 98 G C -0.228 174.621 174.900 -0.086 0.000 0.987 98 G CA 0.214 45.211 45.100 -0.171 0.000 0.635 98 G HN 0.632 nan 8.290 nan 0.000 0.520 99 E N -0.060 120.094 120.200 -0.077 0.000 2.299 99 E HA 0.539 4.885 4.350 -0.006 0.000 0.260 99 E C -0.307 176.314 176.600 0.035 0.000 0.944 99 E CA -0.235 56.142 56.400 -0.038 0.000 0.815 99 E CB 1.066 30.628 29.700 -0.229 0.000 1.252 99 E HN 0.192 nan 8.360 nan 0.000 0.418 100 D N -0.025 120.467 120.400 0.153 0.000 2.535 100 D HA 0.126 4.762 4.640 -0.006 0.000 0.229 100 D C -0.405 176.160 176.300 0.442 0.000 1.238 100 D CA -0.300 53.859 54.000 0.266 0.000 0.824 100 D CB -0.321 40.606 40.800 0.211 0.000 1.045 100 D HN 0.257 nan 8.370 nan 0.000 0.500 101 F N -1.128 118.993 119.950 0.285 0.000 2.626 101 F HA 0.727 5.251 4.527 -0.007 0.000 0.311 101 F C -0.905 174.757 175.800 -0.231 0.000 1.088 101 F CA -1.838 56.186 58.000 0.039 0.000 0.949 101 F CB 1.037 39.959 39.000 -0.131 0.000 1.322 101 F HN -0.070 nan 8.300 nan 0.000 0.461 102 W N 2.273 123.203 121.300 -0.616 0.000 2.516 102 W HA 0.779 5.438 4.660 -0.001 0.000 0.343 102 W C -1.611 174.701 176.519 -0.345 0.000 1.094 102 W CA -0.876 55.898 57.345 -0.950 0.000 1.250 102 W CB 1.217 29.862 29.460 -1.358 0.000 1.308 102 W HN 1.032 nan 8.180 nan 0.000 0.588 103 Q N 0.849 120.635 119.800 -0.023 0.000 2.575 103 Q HA 0.401 4.737 4.340 -0.006 0.000 0.290 103 Q C -2.259 173.647 176.000 -0.157 0.000 0.963 103 Q CA -0.934 54.848 55.803 -0.035 0.000 0.783 103 Q CB 1.999 30.691 28.738 -0.076 0.000 1.467 103 Q HN 0.543 nan 8.270 nan 0.000 0.402 104 Y N 0.836 121.110 120.300 -0.042 0.000 2.309 104 Y HA 0.253 4.798 4.550 -0.008 0.000 0.327 104 Y C 0.016 175.760 175.900 -0.261 0.000 1.172 104 Y CA -0.008 58.046 58.100 -0.076 0.000 1.280 104 Y CB 0.985 39.456 38.460 0.019 0.000 1.234 104 Y HN 0.498 nan 8.280 nan 0.000 0.512 105 H N 2.932 122.126 119.070 0.207 0.000 2.539 105 H HA 0.163 4.714 4.556 -0.010 0.000 0.247 105 H C -0.896 174.503 175.328 0.117 0.000 1.363 105 H CA -0.698 55.415 56.048 0.108 0.000 1.371 105 H CB 0.090 29.853 29.762 0.002 0.000 1.438 105 H HN 0.683 nan 8.280 nan 0.000 0.523 106 D N 0.698 121.224 120.400 0.210 0.000 2.389 106 D HA 0.194 4.830 4.640 -0.006 0.000 0.247 106 D C 1.487 177.869 176.300 0.136 0.000 1.128 106 D CA 0.871 54.971 54.000 0.168 0.000 0.884 106 D CB 1.645 42.503 40.800 0.096 0.000 1.194 106 D HN 0.836 nan 8.370 nan 0.000 0.441 107 G N 1.116 110.007 108.800 0.152 0.000 2.175 107 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.244 107 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.244 107 G C 0.271 175.171 174.900 0.000 0.000 0.982 107 G CA 0.188 45.352 45.100 0.107 0.000 0.641 107 G HN 0.607 nan 8.290 nan 0.000 0.527 108 C N 0.096 119.373 119.300 -0.038 0.000 2.493 108 C HA 1.022 5.478 4.460 -0.006 0.000 0.326 108 C C 0.818 175.483 174.990 -0.541 0.000 1.200 108 C CA 0.395 59.266 59.018 -0.246 0.000 1.739 108 C CB 0.973 28.617 27.740 -0.159 0.000 2.300 108 C HN 1.852 nan 8.230 nan 0.000 0.500 109 G N 0.689 109.014 108.800 -0.792 0.000 2.336 109 G HA2 0.321 4.277 3.960 -0.006 0.000 0.300 109 G HA3 0.321 4.277 3.960 -0.006 0.000 0.300 109 G C 0.356 174.777 174.900 -0.798 0.000 1.375 109 G CA 0.278 44.755 45.100 -1.038 0.000 0.885 109 G HN 1.080 nan 8.290 nan 0.000 0.599 110 S N -1.447 114.058 115.700 -0.324 0.000 2.447 110 S HA -0.091 4.375 4.470 -0.006 0.000 0.233 110 S C 1.794 176.400 174.600 0.011 0.000 1.006 110 S CA 2.000 60.171 58.200 -0.049 0.000 0.957 110 S CB -0.547 62.747 63.200 0.158 0.000 0.773 110 S HN 1.467 nan 8.310 nan 0.000 0.507 111 W N 1.527 122.866 121.300 0.064 0.000 3.180 111 W HA 0.573 5.231 4.660 -0.004 0.000 0.254 111 W C -0.448 176.092 176.519 0.035 0.000 1.318 111 W CA -0.693 56.680 57.345 0.047 0.000 1.608 111 W CB -0.520 28.967 29.460 0.044 0.000 1.124 111 W HN -0.064 nan 8.180 nan 0.000 0.694 112 V N 2.738 122.389 119.914 -0.438 0.000 2.465 112 V HA 0.334 4.450 4.120 -0.006 0.000 0.279 112 V C 1.479 177.504 176.094 -0.115 0.000 1.045 112 V CA 0.542 62.681 62.300 -0.267 0.000 0.938 112 V CB 0.601 32.189 31.823 -0.391 0.000 0.986 112 V HN 0.303 nan 8.190 nan 0.000 0.467 113 Q N 2.808 122.586 119.800 -0.037 0.000 2.079 113 Q HA -0.141 4.195 4.340 -0.006 0.000 0.200 113 Q C 1.150 177.131 176.000 -0.033 0.000 0.974 113 Q CA 1.657 57.450 55.803 -0.016 0.000 0.840 113 Q CB -0.391 28.352 28.738 0.008 0.000 0.898 113 Q HN 0.851 nan 8.270 nan 0.000 0.430 114 D N 0.374 120.749 120.400 -0.042 0.000 2.472 114 D HA 0.036 4.672 4.640 -0.006 0.000 0.248 114 D C -1.779 174.487 176.300 -0.057 0.000 1.174 114 D CA -1.705 52.270 54.000 -0.041 0.000 0.883 114 D CB 1.505 42.281 40.800 -0.040 0.000 1.149 114 D HN 0.153 nan 8.370 nan 0.000 0.488 115 P HA 0.067 nan 4.420 nan 0.000 0.241 115 P C 0.564 177.837 177.300 -0.045 0.000 1.191 115 P CA 0.384 63.459 63.100 -0.042 0.000 0.771 115 P CB 0.273 31.958 31.700 -0.025 0.000 0.929 116 A N 0.006 122.800 122.820 -0.043 0.000 2.167 116 A HA -0.011 4.305 4.320 -0.006 0.000 0.214 116 A C 1.386 178.930 177.584 -0.067 0.000 1.151 116 A CA 0.906 52.916 52.037 -0.044 0.000 0.735 116 A CB -0.512 18.471 19.000 -0.029 0.000 0.802 116 A HN 0.128 nan 8.150 nan 0.000 0.467 117 K N 0.058 120.404 120.400 -0.089 0.000 3.135 117 K HA 0.269 4.585 4.320 -0.006 0.000 0.210 117 K C -0.538 175.948 176.600 -0.190 0.000 1.176 117 K CA -0.212 56.000 56.287 -0.126 0.000 1.064 117 K CB 0.516 32.952 32.500 -0.107 0.000 1.009 117 K HN 0.228 nan 8.250 nan 0.000 0.472 118 Q N 0.854 120.555 119.800 -0.165 0.000 2.226 118 Q HA 0.465 4.801 4.340 -0.006 0.000 0.256 118 Q C -0.801 175.077 176.000 -0.204 0.000 0.962 118 Q CA -0.405 55.293 55.803 -0.175 0.000 0.887 118 Q CB 1.363 30.044 28.738 -0.095 0.000 1.282 118 Q HN 0.276 nan 8.270 nan 0.000 0.449 119 I N 1.545 121.975 120.570 -0.233 0.000 2.460 119 I HA 0.238 4.404 4.170 -0.006 0.000 0.277 119 I C -0.330 175.780 176.117 -0.013 0.000 1.057 119 I CA -0.566 60.544 61.300 -0.318 0.000 1.179 119 I CB 1.412 39.081 38.000 -0.552 0.000 1.329 119 I HN 0.379 nan 8.210 nan 0.000 0.478 120 S N 3.611 119.412 115.700 0.168 0.000 2.531 120 S HA 0.082 4.549 4.470 -0.006 0.000 0.279 120 S C 1.144 175.917 174.600 0.288 0.000 1.305 120 S CA -0.299 58.035 58.200 0.223 0.000 1.058 120 S CB 1.406 64.715 63.200 0.182 0.000 0.899 120 S HN 0.489 nan 8.310 nan 0.000 0.493 121 V N 4.648 124.558 119.914 -0.008 0.000 2.759 121 V HA -0.063 4.053 4.120 -0.006 0.000 0.256 121 V C 1.805 177.796 176.094 -0.173 0.000 1.080 121 V CA 2.132 64.154 62.300 -0.462 0.000 1.101 121 V CB -0.653 30.757 31.823 -0.687 0.000 0.698 121 V HN 0.923 nan 8.190 nan 0.000 0.477 122 E N 0.876 121.079 120.200 0.005 0.000 2.152 122 E HA -0.107 4.239 4.350 -0.006 0.000 0.192 122 E C 1.299 178.031 176.600 0.219 0.000 0.983 122 E CA 1.381 57.830 56.400 0.081 0.000 0.818 122 E CB -0.071 29.660 29.700 0.052 0.000 0.758 122 E HN 0.914 nan 8.360 nan 0.000 0.467 123 D N -1.338 119.168 120.400 0.177 0.000 2.620 123 D HA 0.058 4.694 4.640 -0.006 0.000 0.260 123 D C -0.577 175.664 176.300 -0.099 0.000 1.367 123 D CA -0.289 53.732 54.000 0.035 0.000 0.805 123 D CB -0.541 40.160 40.800 -0.165 0.000 1.096 123 D HN 0.087 nan 8.370 nan 0.000 0.488 124 H N -0.052 119.291 119.070 0.456 0.000 2.865 124 H HA 0.578 5.129 4.556 -0.008 0.000 0.372 124 H C -0.327 175.446 175.328 0.742 0.000 1.173 124 H CA -0.948 55.431 56.048 0.552 0.000 1.147 124 H CB 2.108 32.181 29.762 0.519 0.000 1.805 124 H HN 0.007 nan 8.280 nan 0.000 0.553 125 K N 0.565 121.467 120.400 0.838 0.000 2.340 125 K HA 0.658 4.974 4.320 -0.006 0.000 0.244 125 K C -1.268 175.682 176.600 0.585 0.000 0.973 125 K CA -0.910 55.812 56.287 0.725 0.000 0.828 125 K CB 1.760 34.619 32.500 0.599 0.000 1.226 125 K HN 0.257 nan 8.250 nan 0.000 0.437 126 V N 1.568 121.727 119.914 0.408 0.000 2.715 126 V HA 0.127 4.243 4.120 -0.006 0.000 0.299 126 V C -0.053 176.152 176.094 0.185 0.000 1.054 126 V CA -0.266 62.118 62.300 0.142 0.000 1.077 126 V CB 1.297 33.123 31.823 0.006 0.000 0.972 126 V HN 0.837 nan 8.190 nan 0.000 0.484 127 S N 4.064 119.745 115.700 -0.030 0.000 2.456 127 S HA 0.502 4.969 4.470 -0.006 0.000 0.316 127 S C 0.296 174.639 174.600 -0.430 0.000 1.089 127 S CA -0.740 57.321 58.200 -0.230 0.000 1.101 127 S CB 0.663 63.446 63.200 -0.695 0.000 0.995 127 S HN 0.596 nan 8.310 nan 0.000 0.468 128 L N 3.812 124.868 121.223 -0.279 0.000 2.611 128 L HA 0.265 4.601 4.340 -0.006 0.000 0.229 128 L C 2.029 178.627 176.870 -0.452 0.000 1.137 128 L CA 0.022 54.710 54.840 -0.254 0.000 0.901 128 L CB -0.177 41.889 42.059 0.012 0.000 1.098 128 L HN 0.574 nan 8.230 nan 0.000 0.456 129 E N 1.434 121.259 120.200 -0.625 0.000 2.110 129 E HA -0.155 4.191 4.350 -0.006 0.000 0.193 129 E C -0.669 175.619 176.600 -0.520 0.000 0.988 129 E CA 1.422 57.514 56.400 -0.513 0.000 0.804 129 E CB -0.727 28.655 29.700 -0.530 0.000 0.745 129 E HN 0.271 nan 8.360 nan 0.000 0.458 130 P HA -0.148 nan 4.420 nan 0.000 0.216 130 P C 0.674 177.661 177.300 -0.520 0.000 1.150 130 P CA 1.365 64.103 63.100 -0.603 0.000 0.837 130 P CB -0.146 31.128 31.700 -0.709 0.000 0.786 131 Y N -0.682 119.398 120.300 -0.366 0.000 2.220 131 Y HA -0.036 4.512 4.550 -0.005 0.000 0.291 131 Y C 2.576 178.479 175.900 0.005 0.000 1.129 131 Y CA 0.581 58.462 58.100 -0.364 0.000 1.161 131 Y CB -0.727 37.222 38.460 -0.852 0.000 0.997 131 Y HN -0.213 nan 8.280 nan 0.000 0.522 132 R N 0.489 121.031 120.500 0.071 0.000 2.091 132 R HA -0.156 4.181 4.340 -0.006 0.000 0.238 132 R C 2.297 178.673 176.300 0.127 0.000 1.136 132 R CA 1.568 57.743 56.100 0.124 0.000 0.959 132 R CB -0.328 30.012 30.300 0.067 0.000 0.856 132 R HN 0.366 nan 8.270 nan 0.000 0.437 133 R N 0.390 120.932 120.500 0.069 0.000 2.073 133 R HA -0.107 4.229 4.340 -0.006 0.000 0.234 133 R C 2.166 178.549 176.300 0.139 0.000 1.134 133 R CA 1.172 57.325 56.100 0.090 0.000 0.952 133 R CB -0.096 30.245 30.300 0.068 0.000 0.850 133 R HN 0.184 nan 8.270 nan 0.000 0.433 134 E N 0.225 120.536 120.200 0.185 0.000 2.106 134 E HA -0.141 4.205 4.350 -0.006 0.000 0.192 134 E C 1.956 178.763 176.600 0.345 0.000 0.984 134 E CA 0.963 57.543 56.400 0.301 0.000 0.806 134 E CB -0.276 29.640 29.700 0.360 0.000 0.750 134 E HN 0.147 nan 8.360 nan 0.000 0.458 135 S N 0.543 116.458 115.700 0.358 0.000 2.368 135 S HA -0.150 4.316 4.470 -0.006 0.000 0.225 135 S C 1.936 176.643 174.600 0.179 0.000 1.030 135 S CA 1.029 59.364 58.200 0.225 0.000 0.999 135 S CB 0.039 63.364 63.200 0.209 0.000 0.844 135 S HN 0.187 nan 8.310 nan 0.000 0.459 136 R N 0.519 121.127 120.500 0.180 0.000 2.115 136 R HA 0.047 4.383 4.340 -0.006 0.000 0.230 136 R C 2.501 178.885 176.300 0.140 0.000 1.111 136 R CA 1.152 57.361 56.100 0.180 0.000 0.976 136 R CB -0.181 30.226 30.300 0.178 0.000 0.870 136 R HN 0.407 nan 8.270 nan 0.000 0.445 137 K N 0.427 120.897 120.400 0.116 0.000 2.057 137 K HA -0.070 4.246 4.320 -0.006 0.000 0.207 137 K C 2.161 178.789 176.600 0.047 0.000 1.049 137 K CA 1.323 57.653 56.287 0.071 0.000 0.931 137 K CB -0.103 32.446 32.500 0.081 0.000 0.714 137 K HN 0.120 nan 8.250 nan 0.000 0.440 138 A N 1.496 124.364 122.820 0.081 0.000 1.902 138 A HA -0.156 4.160 4.320 -0.006 0.000 0.217 138 A C 2.101 179.674 177.584 -0.020 0.000 1.181 138 A CA 1.088 53.101 52.037 -0.039 0.000 0.623 138 A CB -0.545 18.495 19.000 0.066 0.000 0.818 138 A HN 0.220 nan 8.150 nan 0.000 0.443 139 L N -0.064 121.275 121.223 0.193 0.000 2.042 139 L HA -0.140 4.196 4.340 -0.006 0.000 0.210 139 L C 2.689 179.696 176.870 0.230 0.000 1.076 139 L CA 2.242 57.260 54.840 0.296 0.000 0.749 139 L CB -0.750 41.447 42.059 0.231 0.000 0.893 139 L HN 0.362 nan 8.230 nan 0.000 0.432 140 A N -0.570 122.343 122.820 0.155 0.000 1.940 140 A HA -0.194 4.122 4.320 -0.006 0.000 0.219 140 A C 2.264 179.927 177.584 0.132 0.000 1.176 140 A CA 2.144 54.264 52.037 0.139 0.000 0.631 140 A CB -0.839 18.206 19.000 0.075 0.000 0.814 140 A HN 0.531 nan 8.150 nan 0.000 0.446 141 I N -1.878 118.708 120.570 0.027 0.000 2.286 141 I HA -0.200 3.966 4.170 -0.006 0.000 0.245 141 I C 2.228 178.455 176.117 0.182 0.000 1.104 141 I CA 1.162 62.479 61.300 0.029 0.000 1.397 141 I CB -0.366 37.520 38.000 -0.190 0.000 1.072 141 I HN 0.354 nan 8.210 nan 0.000 0.417 142 F N 1.155 121.215 119.950 0.183 0.000 2.126 142 F HA -0.218 4.306 4.527 -0.006 0.000 0.299 142 F C 2.487 178.369 175.800 0.136 0.000 1.096 142 F CA 1.228 59.309 58.000 0.136 0.000 1.255 142 F CB -0.345 38.696 39.000 0.068 0.000 0.997 142 F HN -0.096 nan 8.300 nan 0.000 0.479 143 K N -0.995 119.605 120.400 0.333 0.000 2.217 143 K HA -0.202 4.115 4.320 -0.006 0.000 0.202 143 K C 1.782 178.521 176.600 0.231 0.000 1.051 143 K CA 1.268 57.694 56.287 0.231 0.000 0.952 143 K CB -0.407 32.212 32.500 0.197 0.000 0.736 143 K HN 0.400 nan 8.250 nan 0.000 0.453 144 W N 1.520 122.865 121.300 0.075 0.000 2.388 144 W HA -0.137 4.520 4.660 -0.005 0.000 0.294 144 W C 1.850 178.401 176.519 0.054 0.000 1.212 144 W CA 1.658 59.034 57.345 0.051 0.000 1.271 144 W CB -0.104 29.373 29.460 0.029 0.000 1.126 144 W HN -0.015 nan 8.180 nan 0.000 0.535 145 A N -0.900 121.889 122.820 -0.052 0.000 2.072 145 A HA 0.161 4.477 4.320 -0.006 0.000 0.216 145 A C 0.562 178.060 177.584 -0.143 0.000 1.156 145 A CA 1.025 52.883 52.037 -0.298 0.000 0.701 145 A CB -0.668 18.293 19.000 -0.064 0.000 0.816 145 A HN 0.254 nan 8.150 nan 0.000 0.458 146 C N 0.277 119.567 119.300 -0.017 0.000 2.686 146 C HA 0.510 4.966 4.460 -0.006 0.000 0.318 146 C C 0.221 175.222 174.990 0.019 0.000 1.160 146 C CA -0.261 58.759 59.018 0.003 0.000 1.396 146 C CB 1.322 29.088 27.740 0.044 0.000 1.924 146 C HN 0.592 nan 8.230 nan 0.000 0.471 147 D N 2.721 123.123 120.400 0.003 0.000 2.349 147 D HA 0.105 4.742 4.640 -0.006 0.000 0.224 147 D C 0.047 176.356 176.300 0.015 0.000 1.029 147 D CA 0.392 54.398 54.000 0.010 0.000 0.879 147 D CB 0.107 40.908 40.800 0.001 0.000 0.906 147 D HN 0.334 nan 8.370 nan 0.000 0.528 148 L N 0.669 121.901 121.223 0.015 0.000 2.568 148 L HA 0.406 4.743 4.340 -0.006 0.000 0.262 148 L C -1.765 175.110 176.870 0.009 0.000 0.980 148 L CA -0.775 54.070 54.840 0.008 0.000 0.882 148 L CB 2.009 44.066 42.059 -0.003 0.000 1.198 148 L HN -0.179 nan 8.230 nan 0.000 0.425 149 V N 3.980 123.902 119.914 0.014 0.000 2.531 149 V HA 0.522 4.638 4.120 -0.006 0.000 0.301 149 V C -0.406 175.689 176.094 0.002 0.000 1.034 149 V CA -0.619 61.685 62.300 0.007 0.000 0.865 149 V CB 1.954 33.801 31.823 0.041 0.000 0.995 149 V HN 0.719 nan 8.190 nan 0.000 0.424 150 E N 4.372 124.578 120.200 0.010 0.000 2.133 150 E HA 0.432 4.778 4.350 -0.006 0.000 0.274 150 E C -0.264 176.346 176.600 0.017 0.000 0.930 150 E CA -0.865 55.548 56.400 0.022 0.000 0.770 150 E CB 1.205 30.929 29.700 0.041 0.000 1.104 150 E HN 0.635 nan 8.360 nan 0.000 0.403 151 R N 3.521 124.019 120.500 -0.003 0.000 2.296 151 R HA 0.252 4.588 4.340 -0.006 0.000 0.323 151 R C 0.134 176.432 176.300 -0.003 0.000 1.067 151 R CA 0.482 56.569 56.100 -0.022 0.000 0.946 151 R CB 0.741 31.042 30.300 0.001 0.000 0.991 151 R HN 0.606 nan 8.270 nan 0.000 0.448 152 A N 3.102 125.911 122.820 -0.019 0.000 2.063 152 A HA 0.157 4.473 4.320 -0.006 0.000 0.211 152 A C 0.216 177.799 177.584 -0.001 0.000 1.177 152 A CA 0.872 52.919 52.037 0.017 0.000 0.759 152 A CB 0.158 19.204 19.000 0.076 0.000 0.857 152 A HN 0.796 nan 8.150 nan 0.000 0.468 153 S N -2.572 113.114 115.700 -0.024 0.000 2.683 153 S HA 0.375 4.841 4.470 -0.006 0.000 0.269 153 S C 0.585 175.179 174.600 -0.010 0.000 1.165 153 S CA 0.117 58.319 58.200 0.003 0.000 0.840 153 S CB -0.152 63.053 63.200 0.008 0.000 1.169 153 S HN 0.302 nan 8.310 nan 0.000 0.490 154 I N 1.201 121.794 120.570 0.038 0.000 2.423 154 I HA -0.136 4.030 4.170 -0.006 0.000 0.254 154 I C 1.082 177.135 176.117 -0.106 0.000 1.151 154 I CA 2.410 63.756 61.300 0.077 0.000 1.421 154 I CB -0.098 38.059 38.000 0.262 0.000 1.079 154 I HN 0.831 nan 8.210 nan 0.000 0.431 155 D N -0.628 119.641 120.400 -0.218 0.000 2.535 155 D HA 0.113 4.750 4.640 -0.006 0.000 0.229 155 D C -0.083 176.004 176.300 -0.355 0.000 1.238 155 D CA -0.163 53.536 54.000 -0.502 0.000 0.824 155 D CB 0.070 40.462 40.800 -0.679 0.000 1.045 155 D HN 0.320 nan 8.370 nan 0.000 0.500 156 E N 0.115 120.146 120.200 -0.282 0.000 2.248 156 E HA 0.511 4.858 4.350 -0.006 0.000 0.267 156 E C -0.768 175.579 176.600 -0.422 0.000 0.877 156 E CA -1.155 55.005 56.400 -0.400 0.000 0.759 156 E CB 3.029 32.574 29.700 -0.257 0.000 1.182 156 E HN 0.119 nan 8.360 nan 0.000 0.418 157 V N -0.607 118.917 119.914 -0.650 0.000 3.007 157 V HA 0.647 4.764 4.120 -0.006 0.000 0.311 157 V C -1.112 174.587 176.094 -0.660 0.000 1.120 157 V CA -0.948 61.016 62.300 -0.559 0.000 0.980 157 V CB 1.234 32.650 31.823 -0.678 0.000 1.033 157 V HN 0.507 nan 8.190 nan 0.000 0.429 158 F N 2.707 122.522 119.950 -0.225 0.000 2.450 158 F HA 0.775 5.299 4.527 -0.006 0.000 0.332 158 F C 0.044 175.735 175.800 -0.181 0.000 1.093 158 F CA -0.712 57.196 58.000 -0.153 0.000 1.003 158 F CB 1.853 40.797 39.000 -0.093 0.000 1.151 158 F HN 0.337 nan 8.300 nan 0.000 0.474 159 L N 2.265 123.507 121.223 0.032 0.000 2.365 159 L HA 0.388 4.724 4.340 -0.006 0.000 0.273 159 L C -1.041 175.848 176.870 0.032 0.000 1.000 159 L CA -0.930 53.907 54.840 -0.004 0.000 0.819 159 L CB 1.866 43.899 42.059 -0.043 0.000 1.284 159 L HN 0.466 nan 8.230 nan 0.000 0.418 160 D N 3.315 123.725 120.400 0.018 0.000 2.380 160 D HA 0.245 4.881 4.640 -0.006 0.000 0.230 160 D C 0.476 176.781 176.300 0.009 0.000 1.154 160 D CA -0.152 53.857 54.000 0.015 0.000 0.859 160 D CB 1.144 41.950 40.800 0.010 0.000 1.045 160 D HN 0.420 nan 8.370 nan 0.000 0.495 161 L N 3.232 124.459 121.223 0.007 0.000 2.612 161 L HA 0.220 4.557 4.340 -0.006 0.000 0.230 161 L C 2.270 179.140 176.870 0.000 0.000 1.140 161 L CA -0.038 54.803 54.840 0.000 0.000 0.896 161 L CB 0.036 42.093 42.059 -0.003 0.000 1.065 161 L HN 0.515 nan 8.230 nan 0.000 0.447 162 G N 0.776 109.577 108.800 0.002 0.000 2.529 162 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.219 162 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.219 162 G C 1.711 176.633 174.900 0.036 0.000 1.177 162 G CA 0.744 45.846 45.100 0.005 0.000 0.773 162 G HN 0.249 nan 8.290 nan 0.000 0.573 163 R N 0.077 120.594 120.500 0.029 0.000 2.090 163 R HA 0.176 4.513 4.340 -0.006 0.000 0.228 163 R C 2.657 179.011 176.300 0.091 0.000 1.110 163 R CA 0.670 56.809 56.100 0.064 0.000 0.973 163 R CB -0.586 29.733 30.300 0.033 0.000 0.869 163 R HN 0.508 nan 8.270 nan 0.000 0.440 164 I N -0.657 119.934 120.570 0.035 0.000 2.179 164 I HA -0.356 3.810 4.170 -0.006 0.000 0.242 164 I C 2.022 178.135 176.117 -0.005 0.000 1.088 164 I CA 1.162 62.467 61.300 0.009 0.000 1.357 164 I CB -0.338 37.647 38.000 -0.024 0.000 1.051 164 I HN 0.166 nan 8.210 nan 0.000 0.409 165 C N 0.315 119.608 119.300 -0.013 0.000 2.432 165 C HA -0.208 4.248 4.460 -0.006 0.000 0.277 165 C C 2.755 177.706 174.990 -0.066 0.000 1.249 165 C CA 0.569 59.553 59.018 -0.056 0.000 1.725 165 C CB -1.073 26.637 27.740 -0.050 0.000 2.028 165 C HN 0.522 nan 8.230 nan 0.000 0.477 166 F N 2.671 122.543 119.950 -0.131 0.000 2.069 166 F HA -0.166 4.357 4.527 -0.006 0.000 0.298 166 F C 2.241 177.938 175.800 -0.171 0.000 1.113 166 F CA 2.026 59.918 58.000 -0.180 0.000 1.214 166 F CB -0.517 38.394 39.000 -0.148 0.000 0.978 166 F HN 0.214 nan 8.300 nan 0.000 0.474 167 N N 0.254 119.022 118.700 0.114 0.000 2.166 167 N HA -0.184 4.553 4.740 -0.006 0.000 0.186 167 N C 1.971 177.480 175.510 -0.001 0.000 1.019 167 N CA 1.777 54.938 53.050 0.185 0.000 0.856 167 N CB -0.476 38.182 38.487 0.285 0.000 0.993 167 N HN 0.399 nan 8.380 nan 0.000 0.426 168 M N 0.104 119.654 119.600 -0.083 0.000 2.086 168 M HA -0.129 4.347 4.480 -0.006 0.000 0.261 168 M C 2.133 178.296 176.300 -0.227 0.000 1.067 168 M CA 1.095 56.314 55.300 -0.135 0.000 1.116 168 M CB -0.345 32.144 32.600 -0.186 0.000 1.348 168 M HN 0.073 nan 8.290 nan 0.000 0.407 169 L N 0.179 121.204 121.223 -0.330 0.000 2.042 169 L HA -0.227 4.110 4.340 -0.006 0.000 0.210 169 L C 2.266 178.832 176.870 -0.507 0.000 1.076 169 L CA 1.726 56.330 54.840 -0.394 0.000 0.749 169 L CB -0.170 41.598 42.059 -0.485 0.000 0.893 169 L HN 0.285 nan 8.230 nan 0.000 0.432 170 M N -2.511 116.613 119.600 -0.794 0.000 2.545 170 M HA 0.105 4.581 4.480 -0.006 0.000 0.264 170 M C 1.567 177.394 176.300 -0.787 0.000 1.155 170 M CA 1.218 55.895 55.300 -1.038 0.000 1.162 170 M CB -0.392 31.069 32.600 -1.899 0.000 1.330 170 M HN 0.215 nan 8.290 nan 0.000 0.479 171 F N -0.897 118.974 119.950 -0.132 0.000 2.784 171 F HA 0.195 4.719 4.527 -0.006 0.000 0.323 171 F C 0.658 176.446 175.800 -0.020 0.000 1.085 171 F CA -0.904 57.076 58.000 -0.033 0.000 1.196 171 F CB 0.524 39.524 39.000 -0.000 0.000 1.053 171 F HN -0.049 nan 8.300 nan 0.000 0.578 172 D N 1.212 121.669 120.400 0.094 0.000 2.338 172 D HA 0.034 4.670 4.640 -0.006 0.000 0.255 172 D C 0.356 176.705 176.300 0.082 0.000 1.237 172 D CA 0.418 54.467 54.000 0.082 0.000 0.883 172 D CB 0.450 41.272 40.800 0.037 0.000 1.087 172 D HN 0.032 nan 8.370 nan 0.000 0.485 173 N N 2.808 121.561 118.700 0.090 0.000 2.236 173 N HA 0.034 4.771 4.740 -0.006 0.000 0.196 173 N C 0.625 176.176 175.510 0.068 0.000 1.114 173 N CA 0.062 53.158 53.050 0.076 0.000 0.859 173 N CB 0.646 39.176 38.487 0.073 0.000 0.982 173 N HN 0.595 nan 8.380 nan 0.000 0.493 174 E N -0.802 119.447 120.200 0.083 0.000 2.340 174 E HA 0.009 4.356 4.350 -0.006 0.000 0.198 174 E C -0.253 176.391 176.600 0.074 0.000 0.961 174 E CA -0.229 56.211 56.400 0.067 0.000 0.905 174 E CB 0.325 30.064 29.700 0.064 0.000 0.884 174 E HN 0.187 nan 8.360 nan 0.000 0.491 175 Y N 3.262 123.560 120.300 -0.004 0.000 2.721 175 Y HA -0.083 4.463 4.550 -0.006 0.000 0.329 175 Y C 0.013 175.904 175.900 -0.015 0.000 1.211 175 Y CA 0.428 58.520 58.100 -0.013 0.000 1.512 175 Y CB 0.268 38.714 38.460 -0.023 0.000 1.249 175 Y HN -0.121 nan 8.280 nan 0.000 0.549 176 E N 6.570 126.454 120.200 -0.527 0.000 2.175 176 E HA 0.193 4.539 4.350 -0.006 0.000 0.278 176 E C 0.205 176.532 176.600 -0.455 0.000 0.969 176 E CA -0.403 55.782 56.400 -0.357 0.000 0.796 176 E CB 1.467 31.011 29.700 -0.261 0.000 1.104 176 E HN 0.789 nan 8.360 nan 0.000 0.395 177 L N 1.195 122.311 121.223 -0.179 0.000 2.145 177 L HA 0.058 4.395 4.340 -0.006 0.000 0.201 177 L C 1.334 178.146 176.870 -0.097 0.000 1.075 177 L CA 0.832 55.615 54.840 -0.094 0.000 0.773 177 L CB -0.052 42.002 42.059 -0.009 0.000 0.936 177 L HN 0.606 nan 8.230 nan 0.000 0.451 178 T N -5.023 109.483 114.554 -0.081 0.000 2.804 178 T HA 0.399 4.745 4.350 -0.006 0.000 0.290 178 T C 0.877 175.537 174.700 -0.066 0.000 1.099 178 T CA -0.047 62.014 62.100 -0.066 0.000 1.011 178 T CB 1.444 70.288 68.868 -0.040 0.000 1.291 178 T HN 0.061 nan 8.240 nan 0.000 0.523 179 G N -0.445 108.324 108.800 -0.051 0.000 2.498 179 G HA2 -0.007 3.949 3.960 -0.006 0.000 0.219 179 G HA3 -0.007 3.949 3.960 -0.006 0.000 0.219 179 G C 0.422 175.301 174.900 -0.034 0.000 1.119 179 G CA 0.825 45.898 45.100 -0.044 0.000 0.766 179 G HN 0.838 nan 8.290 nan 0.000 0.552 180 D N -1.505 118.877 120.400 -0.030 0.000 2.433 180 D HA 0.292 4.929 4.640 -0.006 0.000 0.211 180 D C -0.279 176.009 176.300 -0.020 0.000 1.114 180 D CA -0.263 53.724 54.000 -0.021 0.000 0.837 180 D CB 1.114 41.904 40.800 -0.016 0.000 0.984 180 D HN 0.192 nan 8.370 nan 0.000 0.505 181 L N 0.737 121.943 121.223 -0.027 0.000 2.482 181 L HA 0.376 4.713 4.340 -0.006 0.000 0.269 181 L C -1.288 175.567 176.870 -0.025 0.000 0.967 181 L CA -0.613 54.215 54.840 -0.020 0.000 0.851 181 L CB 1.399 43.447 42.059 -0.017 0.000 1.242 181 L HN -0.315 nan 8.230 nan 0.000 0.404 182 K N 3.227 123.621 120.400 -0.009 0.000 2.087 182 K HA 0.259 4.576 4.320 -0.006 0.000 0.255 182 K C 0.690 177.311 176.600 0.034 0.000 0.988 182 K CA -0.747 55.541 56.287 0.002 0.000 0.915 182 K CB 1.869 34.375 32.500 0.011 0.000 1.043 182 K HN 0.626 nan 8.250 nan 0.000 0.457 183 L N 3.642 124.914 121.223 0.081 0.000 2.042 183 L HA -0.242 4.095 4.340 -0.006 0.000 0.210 183 L C 2.274 179.174 176.870 0.049 0.000 1.076 183 L CA 1.974 56.873 54.840 0.098 0.000 0.749 183 L CB -0.489 41.678 42.059 0.179 0.000 0.893 183 L HN 0.680 nan 8.230 nan 0.000 0.432 184 K N -1.723 118.705 120.400 0.047 0.000 2.147 184 K HA -0.175 4.142 4.320 -0.006 0.000 0.205 184 K C 1.400 178.019 176.600 0.032 0.000 1.049 184 K CA 1.763 58.069 56.287 0.033 0.000 0.936 184 K CB -0.518 32.007 32.500 0.041 0.000 0.722 184 K HN 0.364 nan 8.250 nan 0.000 0.446 185 D N 1.266 121.684 120.400 0.030 0.000 2.183 185 D HA 0.007 4.644 4.640 -0.006 0.000 0.205 185 D C 2.114 178.431 176.300 0.028 0.000 0.962 185 D CA 1.222 55.239 54.000 0.027 0.000 0.849 185 D CB -0.118 40.695 40.800 0.020 0.000 0.978 185 D HN 0.369 nan 8.370 nan 0.000 0.488 186 A N 1.097 123.932 122.820 0.025 0.000 1.908 186 A HA -0.120 4.197 4.320 -0.006 0.000 0.218 186 A C 1.981 179.589 177.584 0.039 0.000 1.181 186 A CA 1.005 53.055 52.037 0.021 0.000 0.627 186 A CB -0.643 18.365 19.000 0.013 0.000 0.818 186 A HN 0.228 nan 8.150 nan 0.000 0.445 187 L N 0.853 122.105 121.223 0.048 0.000 2.848 187 L HA 0.062 4.398 4.340 -0.006 0.000 0.240 187 L C 2.053 178.961 176.870 0.064 0.000 1.232 187 L CA 0.435 55.320 54.840 0.075 0.000 1.031 187 L CB -0.095 41.992 42.059 0.047 0.000 1.338 187 L HN 0.543 nan 8.230 nan 0.000 0.509 188 S N -0.741 114.995 115.700 0.061 0.000 2.382 188 S HA -0.234 4.232 4.470 -0.006 0.000 0.228 188 S C 1.774 176.422 174.600 0.080 0.000 1.027 188 S CA 1.485 59.721 58.200 0.060 0.000 0.991 188 S CB -0.322 62.909 63.200 0.052 0.000 0.823 188 S HN 0.630 nan 8.310 nan 0.000 0.469 189 N N 1.682 120.441 118.700 0.099 0.000 2.058 189 N HA -0.083 4.654 4.740 -0.006 0.000 0.191 189 N C 1.872 177.468 175.510 0.143 0.000 1.037 189 N CA 1.709 54.832 53.050 0.122 0.000 0.848 189 N CB -0.383 38.186 38.487 0.137 0.000 1.021 189 N HN 0.578 nan 8.380 nan 0.000 0.422 190 I N 0.858 121.504 120.570 0.126 0.000 2.315 190 I HA -0.163 4.004 4.170 -0.006 0.000 0.248 190 I C 2.448 178.635 176.117 0.115 0.000 1.117 190 I CA 0.702 62.043 61.300 0.069 0.000 1.404 190 I CB -0.030 37.841 38.000 -0.215 0.000 1.071 190 I HN 0.148 nan 8.210 nan 0.000 0.419 191 R N 0.272 120.810 120.500 0.063 0.000 2.075 191 R HA -0.210 4.126 4.340 -0.006 0.000 0.232 191 R C 2.174 178.564 176.300 0.151 0.000 1.126 191 R CA 1.611 57.761 56.100 0.083 0.000 0.963 191 R CB -0.397 29.914 30.300 0.019 0.000 0.858 191 R HN 0.479 nan 8.270 nan 0.000 0.435 192 E N 0.922 121.196 120.200 0.123 0.000 2.085 192 E HA -0.211 4.135 4.350 -0.006 0.000 0.194 192 E C 1.894 178.569 176.600 0.126 0.000 0.994 192 E CA 1.347 57.812 56.400 0.109 0.000 0.801 192 E CB -0.026 29.729 29.700 0.092 0.000 0.743 192 E HN 0.353 nan 8.360 nan 0.000 0.453 193 A N 0.423 123.353 122.820 0.184 0.000 1.898 193 A HA -0.140 4.177 4.320 -0.006 0.000 0.216 193 A C 1.981 179.668 177.584 0.172 0.000 1.181 193 A CA 1.197 53.350 52.037 0.193 0.000 0.620 193 A CB -0.807 18.395 19.000 0.336 0.000 0.819 193 A HN 0.505 nan 8.150 nan 0.000 0.442 194 F N 0.866 120.881 119.950 0.108 0.000 2.084 194 F HA -0.134 4.389 4.527 -0.006 0.000 0.296 194 F C 1.959 177.834 175.800 0.126 0.000 1.111 194 F CA 1.422 59.473 58.000 0.086 0.000 1.224 194 F CB -0.137 38.911 39.000 0.080 0.000 0.991 194 F HN 0.126 nan 8.300 nan 0.000 0.471 195 I N 0.768 121.331 120.570 -0.011 0.000 2.286 195 I HA -0.176 3.990 4.170 -0.006 0.000 0.248 195 I C 2.789 178.846 176.117 -0.099 0.000 1.115 195 I CA 1.505 62.754 61.300 -0.085 0.000 1.392 195 I CB -2.327 35.709 38.000 0.060 0.000 1.065 195 I HN 0.312 nan 8.210 nan 0.000 0.418 196 G N 0.218 108.993 108.800 -0.041 0.000 2.448 196 G HA2 -0.067 3.890 3.960 -0.006 0.000 0.219 196 G HA3 -0.067 3.890 3.960 -0.006 0.000 0.219 196 G C 1.463 176.291 174.900 -0.120 0.000 1.127 196 G CA 0.900 45.968 45.100 -0.053 0.000 0.766 196 G HN 0.595 nan 8.290 nan 0.000 0.552 197 G N 0.640 109.343 108.800 -0.162 0.000 2.160 197 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.251 197 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.251 197 G C 0.780 175.400 174.900 -0.465 0.000 1.008 197 G CA 0.714 45.618 45.100 -0.326 0.000 0.724 197 G HN 0.944 nan 8.290 nan 0.000 0.514 198 N N -0.247 118.267 118.700 -0.310 0.000 2.273 198 N HA 0.200 4.936 4.740 -0.006 0.000 0.231 198 N C 0.443 175.783 175.510 -0.284 0.000 1.134 198 N CA -0.111 52.775 53.050 -0.273 0.000 0.856 198 N CB -0.162 38.247 38.487 -0.130 0.000 1.068 198 N HN 0.644 nan 8.380 nan 0.000 0.510 199 Y N -0.941 119.122 120.300 -0.395 0.000 2.316 199 Y HA 0.559 5.105 4.550 -0.006 0.000 0.324 199 Y C 0.058 175.747 175.900 -0.353 0.000 1.267 199 Y CA -1.515 56.273 58.100 -0.519 0.000 1.311 199 Y CB 0.562 38.227 38.460 -1.326 0.000 1.267 199 Y HN -0.187 nan 8.280 nan 0.000 0.516 200 D N 2.212 122.576 120.400 -0.060 0.000 2.232 200 D HA 0.077 4.713 4.640 -0.006 0.000 0.242 200 D C 0.555 176.950 176.300 0.158 0.000 1.093 200 D CA -0.336 53.666 54.000 0.005 0.000 0.845 200 D CB 1.522 42.345 40.800 0.038 0.000 1.124 200 D HN 0.783 nan 8.370 nan 0.000 0.467 201 I N 4.220 124.886 120.570 0.160 0.000 2.423 201 I HA -0.222 3.944 4.170 -0.006 0.000 0.254 201 I C 1.296 177.537 176.117 0.206 0.000 1.151 201 I CA 1.360 62.810 61.300 0.250 0.000 1.421 201 I CB -0.145 37.956 38.000 0.169 0.000 1.079 201 I HN 0.422 nan 8.210 nan 0.000 0.431 202 N N -0.536 118.246 118.700 0.137 0.000 2.398 202 N HA 0.032 4.768 4.740 -0.006 0.000 0.188 202 N C 0.216 175.794 175.510 0.115 0.000 1.122 202 N CA 0.316 53.425 53.050 0.098 0.000 0.866 202 N CB 0.039 38.566 38.487 0.068 0.000 0.970 202 N HN 0.318 nan 8.380 nan 0.000 0.462 203 S N -0.250 115.572 115.700 0.202 0.000 2.601 203 S HA 0.160 4.627 4.470 -0.006 0.000 0.271 203 S C -0.096 174.640 174.600 0.227 0.000 1.305 203 S CA -0.824 57.528 58.200 0.254 0.000 1.022 203 S CB 0.812 64.192 63.200 0.299 0.000 0.940 203 S HN 0.144 nan 8.310 nan 0.000 0.525 204 H N 1.077 120.247 119.070 0.167 0.000 2.790 204 H HA 0.203 4.756 4.556 -0.006 0.000 0.358 204 H C 0.306 175.675 175.328 0.068 0.000 1.103 204 H CA -0.041 56.067 56.048 0.099 0.000 1.426 204 H CB 0.438 30.245 29.762 0.075 0.000 1.424 204 H HN 0.502 nan 8.280 nan 0.000 0.599 205 L N 4.243 125.447 121.223 -0.032 0.000 2.473 205 L HA 0.077 4.413 4.340 -0.006 0.000 0.268 205 L C -1.727 175.221 176.870 0.130 0.000 1.215 205 L CA -1.755 52.951 54.840 -0.223 0.000 0.823 205 L CB -0.063 41.675 42.059 -0.536 0.000 1.099 205 L HN 0.419 nan 8.230 nan 0.000 0.483 206 P HA 0.040 nan 4.420 nan 0.000 0.269 206 P C -0.462 177.052 177.300 0.357 0.000 1.215 206 P CA -0.260 62.995 63.100 0.258 0.000 0.780 206 P CB 0.451 32.301 31.700 0.250 0.000 0.898 207 L N 2.025 123.373 121.223 0.209 0.000 2.506 207 L HA -0.003 4.333 4.340 -0.006 0.000 0.281 207 L C 1.336 178.218 176.870 0.020 0.000 1.228 207 L CA -0.201 54.699 54.840 0.100 0.000 0.850 207 L CB -0.465 41.612 42.059 0.030 0.000 1.110 207 L HN 0.358 nan 8.230 nan 0.000 0.496 208 I N 1.353 121.738 120.570 -0.307 0.000 2.815 208 I HA 0.143 4.309 4.170 -0.006 0.000 0.291 208 I C -1.926 174.033 176.117 -0.264 0.000 1.209 208 I CA -1.536 59.389 61.300 -0.624 0.000 1.431 208 I CB -0.383 37.063 38.000 -0.922 0.000 1.351 208 I HN 0.376 nan 8.210 nan 0.000 0.585 209 P HA 0.098 nan 4.420 nan 0.000 0.271 209 P C 0.103 177.336 177.300 -0.112 0.000 1.218 209 P CA -0.141 62.910 63.100 -0.082 0.000 0.780 209 P CB 0.843 32.532 31.700 -0.019 0.000 0.901 210 E N 2.096 122.255 120.200 -0.069 0.000 2.118 210 E HA -0.186 4.160 4.350 -0.006 0.000 0.195 210 E C 1.506 178.068 176.600 -0.063 0.000 0.992 210 E CA 1.499 57.859 56.400 -0.066 0.000 0.804 210 E CB -0.208 29.468 29.700 -0.041 0.000 0.741 210 E HN 0.553 nan 8.360 nan 0.000 0.458 211 K N 0.248 120.619 120.400 -0.048 0.000 2.209 211 K HA -0.116 4.201 4.320 -0.006 0.000 0.204 211 K C 1.992 178.561 176.600 -0.052 0.000 1.048 211 K CA 0.544 56.809 56.287 -0.038 0.000 0.940 211 K CB -0.134 32.355 32.500 -0.018 0.000 0.729 211 K HN 0.020 nan 8.250 nan 0.000 0.451 212 I N 1.838 122.357 120.570 -0.084 0.000 3.001 212 I HA -0.162 4.004 4.170 -0.006 0.000 0.268 212 I C 1.127 177.176 176.117 -0.113 0.000 1.267 212 I CA 1.242 62.479 61.300 -0.105 0.000 1.472 212 I CB -0.055 37.844 38.000 -0.169 0.000 1.089 212 I HN -0.017 nan 8.210 nan 0.000 0.468 213 K N -0.433 119.907 120.400 -0.101 0.000 2.442 213 K HA -0.017 4.300 4.320 -0.006 0.000 0.198 213 K C 1.899 178.470 176.600 -0.049 0.000 1.042 213 K CA 0.958 57.198 56.287 -0.078 0.000 0.958 213 K CB -0.121 32.340 32.500 -0.065 0.000 0.766 213 K HN 0.238 nan 8.250 nan 0.000 0.474 214 S N 0.975 116.648 115.700 -0.044 0.000 2.522 214 S HA -0.018 4.448 4.470 -0.006 0.000 0.227 214 S C 0.490 175.076 174.600 -0.024 0.000 0.986 214 S CA -0.079 58.105 58.200 -0.027 0.000 0.929 214 S CB -0.079 63.107 63.200 -0.023 0.000 0.769 214 S HN 0.193 nan 8.310 nan 0.000 0.529 215 L N 2.894 124.090 121.223 -0.045 0.000 2.453 215 L HA 0.191 4.527 4.340 -0.006 0.000 0.272 215 L C -0.149 176.670 176.870 -0.084 0.000 1.182 215 L CA 0.449 55.260 54.840 -0.049 0.000 0.858 215 L CB 0.267 42.259 42.059 -0.112 0.000 1.120 215 L HN -0.069 nan 8.230 nan 0.000 0.474 216 K N 4.672 125.046 120.400 -0.043 0.000 2.123 216 K HA 0.390 4.706 4.320 -0.006 0.000 0.259 216 K C -0.922 175.627 176.600 -0.085 0.000 0.960 216 K CA -0.494 55.785 56.287 -0.012 0.000 0.872 216 K CB 1.100 33.630 32.500 0.051 0.000 1.079 216 K HN 0.343 nan 8.250 nan 0.000 0.440 217 F N 1.463 121.422 119.950 0.016 0.000 2.429 217 F HA 0.078 4.602 4.527 -0.006 0.000 0.348 217 F C 0.864 176.678 175.800 0.023 0.000 1.109 217 F CA -0.206 57.801 58.000 0.011 0.000 1.232 217 F CB 0.870 39.870 39.000 0.001 0.000 1.157 217 F HN 0.438 nan 8.300 nan 0.000 0.564 218 E N 2.176 122.498 120.200 0.204 0.000 2.146 218 E HA 0.578 4.924 4.350 -0.006 0.000 0.282 218 E C 0.093 176.775 176.600 0.136 0.000 0.989 218 E CA 0.057 56.540 56.400 0.138 0.000 0.799 218 E CB 0.746 30.506 29.700 0.101 0.000 1.088 218 E HN 0.800 nan 8.360 nan 0.000 0.397 219 G N 3.900 112.764 108.800 0.106 0.000 2.362 219 G HA2 -0.109 3.847 3.960 -0.006 0.000 0.517 219 G HA3 -0.109 3.847 3.960 -0.006 0.000 0.517 219 G C -1.357 173.580 174.900 0.061 0.000 1.256 219 G CA -0.576 44.571 45.100 0.079 0.000 1.027 219 G HN 0.532 nan 8.290 nan 0.000 0.491 220 D N 0.722 121.152 120.400 0.050 0.000 2.347 220 D HA 0.412 5.048 4.640 -0.006 0.000 0.235 220 D C 0.320 176.612 176.300 -0.014 0.000 1.149 220 D CA -0.012 54.011 54.000 0.038 0.000 0.850 220 D CB 1.775 42.629 40.800 0.090 0.000 1.061 220 D HN 0.341 nan 8.370 nan 0.000 0.487 221 V N 4.002 123.867 119.914 -0.082 0.000 2.408 221 V HA 0.057 4.173 4.120 -0.006 0.000 0.267 221 V C 0.312 176.343 176.094 -0.105 0.000 1.047 221 V CA -0.707 61.476 62.300 -0.195 0.000 0.937 221 V CB 0.296 31.902 31.823 -0.361 0.000 0.999 221 V HN 0.360 nan 8.190 nan 0.000 0.472 222 F N 6.003 125.820 119.950 -0.221 0.000 2.494 222 F HA 0.343 4.866 4.527 -0.006 0.000 0.369 222 F C 0.701 176.423 175.800 -0.131 0.000 1.098 222 F CA 0.405 58.299 58.000 -0.177 0.000 1.154 222 F CB 0.141 38.988 39.000 -0.255 0.000 1.103 222 F HN 0.581 nan 8.300 nan 0.000 0.549 223 N N 7.508 125.888 118.700 -0.534 0.000 2.635 223 N HA 0.202 4.938 4.740 -0.006 0.000 0.252 223 N C -2.047 173.258 175.510 -0.341 0.000 1.589 223 N CA -0.999 51.857 53.050 -0.324 0.000 0.828 223 N CB 0.398 38.772 38.487 -0.189 0.000 1.403 223 N HN 0.252 nan 8.380 nan 0.000 0.518 224 P HA -0.047 nan 4.420 nan 0.000 0.220 224 P C 0.341 177.552 177.300 -0.148 0.000 1.148 224 P CA 1.088 64.012 63.100 -0.293 0.000 0.803 224 P CB 0.532 32.061 31.700 -0.286 0.000 0.782 225 E N -0.651 119.482 120.200 -0.112 0.000 2.489 225 E HA 0.142 4.489 4.350 -0.006 0.000 0.193 225 E C 1.275 177.841 176.600 -0.057 0.000 1.057 225 E CA 0.488 56.852 56.400 -0.061 0.000 0.866 225 E CB -0.650 29.032 29.700 -0.030 0.000 0.916 225 E HN 0.304 nan 8.360 nan 0.000 0.500 226 G N 2.793 111.547 108.800 -0.077 0.000 2.273 226 G HA2 -0.355 3.602 3.960 -0.006 0.000 0.280 226 G HA3 -0.355 3.602 3.960 -0.006 0.000 0.280 226 G C 0.079 174.953 174.900 -0.043 0.000 1.047 226 G CA 0.307 45.371 45.100 -0.060 0.000 0.869 226 G HN 0.206 nan 8.290 nan 0.000 0.502 227 R N -0.174 120.300 120.500 -0.043 0.000 2.694 227 R HA 0.266 4.602 4.340 -0.006 0.000 0.268 227 R C 0.290 176.577 176.300 -0.021 0.000 1.061 227 R CA -0.599 55.486 56.100 -0.026 0.000 1.133 227 R CB 0.473 30.763 30.300 -0.018 0.000 1.020 227 R HN 0.255 nan 8.270 nan 0.000 0.475 228 D N 1.579 121.973 120.400 -0.010 0.000 2.493 228 D HA -0.062 4.574 4.640 -0.006 0.000 0.240 228 D C 1.027 177.339 176.300 0.020 0.000 1.142 228 D CA 0.301 54.301 54.000 -0.000 0.000 0.872 228 D CB 0.876 41.672 40.800 -0.006 0.000 1.173 228 D HN 0.389 nan 8.370 nan 0.000 0.467 229 L N 3.506 124.757 121.223 0.047 0.000 2.072 229 L HA 0.026 4.363 4.340 -0.006 0.000 0.205 229 L C 0.964 177.962 176.870 0.213 0.000 1.079 229 L CA 0.808 55.725 54.840 0.127 0.000 0.752 229 L CB -0.072 42.105 42.059 0.197 0.000 0.906 229 L HN 0.409 nan 8.230 nan 0.000 0.436 230 I N -0.207 120.428 120.570 0.109 0.000 2.420 230 I HA 0.113 4.280 4.170 -0.006 0.000 0.282 230 I C 0.469 176.564 176.117 -0.037 0.000 1.019 230 I CA -0.011 61.311 61.300 0.037 0.000 1.130 230 I CB 1.537 39.512 38.000 -0.042 0.000 1.262 230 I HN 0.056 nan 8.210 nan 0.000 0.454 231 T N -0.685 113.849 114.554 -0.035 0.000 2.986 231 T HA 0.263 4.610 4.350 -0.006 0.000 0.264 231 T C 0.131 174.777 174.700 -0.091 0.000 0.964 231 T CA -0.059 62.006 62.100 -0.059 0.000 0.895 231 T CB 0.627 69.484 68.868 -0.018 0.000 1.163 231 T HN 0.440 nan 8.240 nan 0.000 0.517 232 D N -1.515 118.830 120.400 -0.092 0.000 2.692 232 D HA 0.315 4.951 4.640 -0.006 0.000 0.303 232 D C -0.747 175.466 176.300 -0.146 0.000 1.278 232 D CA -0.854 53.089 54.000 -0.096 0.000 0.852 232 D CB 0.432 41.343 40.800 0.184 0.000 1.375 232 D HN 0.030 nan 8.370 nan 0.000 0.453 233 W N 0.610 121.930 121.300 0.033 0.000 2.425 233 W HA -0.077 4.579 4.660 -0.006 0.000 0.277 233 W C 1.924 178.281 176.519 -0.270 0.000 1.231 233 W CA 0.972 58.232 57.345 -0.142 0.000 1.248 233 W CB 0.007 29.355 29.460 -0.187 0.000 1.117 233 W HN 0.447 nan 8.180 nan 0.000 0.568 234 D N -0.135 120.156 120.400 -0.182 0.000 2.117 234 D HA -0.222 4.414 4.640 -0.006 0.000 0.197 234 D C 1.278 177.546 176.300 -0.053 0.000 0.987 234 D CA 1.761 55.606 54.000 -0.259 0.000 0.829 234 D CB -1.039 39.592 40.800 -0.282 0.000 0.961 234 D HN 0.105 nan 8.370 nan 0.000 0.460 235 D N 0.380 120.791 120.400 0.018 0.000 2.144 235 D HA -0.081 4.555 4.640 -0.006 0.000 0.200 235 D C 2.376 178.636 176.300 -0.067 0.000 0.978 235 D CA 0.629 54.688 54.000 0.098 0.000 0.833 235 D CB -0.073 40.803 40.800 0.126 0.000 0.961 235 D HN 0.177 nan 8.370 nan 0.000 0.470 236 V N 1.732 121.578 119.914 -0.114 0.000 2.295 236 V HA -0.211 3.905 4.120 -0.006 0.000 0.246 236 V C 2.537 178.543 176.094 -0.148 0.000 1.049 236 V CA 0.985 63.190 62.300 -0.158 0.000 1.024 236 V CB -0.233 31.548 31.823 -0.070 0.000 0.648 236 V HN 0.167 nan 8.190 nan 0.000 0.447 237 I N -0.385 120.131 120.570 -0.089 0.000 2.179 237 I HA -0.216 3.950 4.170 -0.006 0.000 0.242 237 I C 2.432 178.494 176.117 -0.093 0.000 1.088 237 I CA 1.687 62.926 61.300 -0.101 0.000 1.357 237 I CB -1.041 36.898 38.000 -0.103 0.000 1.051 237 I HN 0.329 nan 8.210 nan 0.000 0.409 238 L N 1.340 122.537 121.223 -0.043 0.000 2.046 238 L HA -0.117 4.219 4.340 -0.006 0.000 0.208 238 L C 2.584 179.464 176.870 0.016 0.000 1.077 238 L CA 2.091 56.964 54.840 0.056 0.000 0.747 238 L CB -0.791 41.390 42.059 0.204 0.000 0.896 238 L HN 0.186 nan 8.230 nan 0.000 0.432 239 A N -0.620 122.015 122.820 -0.309 0.000 1.877 239 A HA -0.162 4.154 4.320 -0.006 0.000 0.216 239 A C 2.251 179.651 177.584 -0.307 0.000 1.186 239 A CA 1.907 53.538 52.037 -0.677 0.000 0.620 239 A CB -0.860 17.417 19.000 -1.205 0.000 0.822 239 A HN 0.480 nan 8.150 nan 0.000 0.443 240 L N -0.674 120.387 121.223 -0.271 0.000 2.012 240 L HA -0.155 4.181 4.340 -0.006 0.000 0.210 240 L C 2.864 179.637 176.870 -0.162 0.000 1.073 240 L CA 1.213 55.901 54.840 -0.253 0.000 0.748 240 L CB -0.973 40.935 42.059 -0.252 0.000 0.891 240 L HN 0.498 nan 8.230 nan 0.000 0.431 241 G N -0.144 108.594 108.800 -0.102 0.000 2.442 241 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.219 241 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.219 241 G C 1.807 176.701 174.900 -0.010 0.000 1.141 241 G CA 1.121 46.194 45.100 -0.045 0.000 0.763 241 G HN 0.519 nan 8.290 nan 0.000 0.554 242 S N 0.014 115.724 115.700 0.017 0.000 2.382 242 S HA -0.128 4.339 4.470 -0.006 0.000 0.228 242 S C 2.191 176.815 174.600 0.039 0.000 1.027 242 S CA 1.530 59.769 58.200 0.066 0.000 0.991 242 S CB -0.296 63.005 63.200 0.169 0.000 0.823 242 S HN 0.368 nan 8.310 nan 0.000 0.469 243 Q N 0.996 120.793 119.800 -0.005 0.000 2.084 243 Q HA 0.007 4.344 4.340 -0.006 0.000 0.202 243 Q C 2.604 178.606 176.000 0.004 0.000 0.978 243 Q CA 1.449 57.254 55.803 0.003 0.000 0.844 243 Q CB -0.953 27.757 28.738 -0.048 0.000 0.898 243 Q HN 0.566 nan 8.270 nan 0.000 0.426 244 V N 0.355 120.253 119.914 -0.028 0.000 2.358 244 V HA -0.270 3.847 4.120 -0.006 0.000 0.246 244 V C 2.561 178.668 176.094 0.022 0.000 1.047 244 V CA 1.454 63.745 62.300 -0.015 0.000 1.035 244 V CB -0.723 31.078 31.823 -0.038 0.000 0.658 244 V HN 0.365 nan 8.190 nan 0.000 0.452 245 C N -0.115 119.203 119.300 0.030 0.000 2.413 245 C HA -0.168 4.288 4.460 -0.006 0.000 0.276 245 C C 2.877 177.910 174.990 0.071 0.000 1.248 245 C CA 1.588 60.639 59.018 0.054 0.000 1.742 245 C CB -0.759 27.009 27.740 0.046 0.000 2.017 245 C HN 0.586 nan 8.230 nan 0.000 0.481 246 K N 1.298 121.736 120.400 0.063 0.000 2.026 246 K HA -0.046 4.270 4.320 -0.006 0.000 0.208 246 K C 2.013 178.657 176.600 0.073 0.000 1.048 246 K CA 2.104 58.432 56.287 0.068 0.000 0.929 246 K CB -1.003 31.536 32.500 0.065 0.000 0.713 246 K HN 0.399 nan 8.250 nan 0.000 0.439 247 G N 0.846 109.687 108.800 0.068 0.000 2.440 247 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.218 247 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.218 247 G C 1.624 176.582 174.900 0.097 0.000 1.154 247 G CA 1.194 46.339 45.100 0.075 0.000 0.767 247 G HN 0.351 nan 8.290 nan 0.000 0.552 248 I N 0.032 120.665 120.570 0.104 0.000 2.202 248 I HA -0.144 4.023 4.170 -0.006 0.000 0.242 248 I C 3.048 179.256 176.117 0.151 0.000 1.091 248 I CA 0.990 62.380 61.300 0.151 0.000 1.368 248 I CB -0.225 37.889 38.000 0.189 0.000 1.058 248 I HN 0.093 nan 8.210 nan 0.000 0.410 249 R N 0.607 121.194 120.500 0.144 0.000 2.096 249 R HA -0.161 4.176 4.340 -0.006 0.000 0.235 249 R C 1.837 178.188 176.300 0.084 0.000 1.127 249 R CA 1.443 57.620 56.100 0.129 0.000 0.968 249 R CB -0.342 30.026 30.300 0.113 0.000 0.861 249 R HN 0.354 nan 8.270 nan 0.000 0.440 250 D N 0.010 120.456 120.400 0.076 0.000 2.178 250 D HA -0.083 4.553 4.640 -0.006 0.000 0.201 250 D C 1.834 178.162 176.300 0.048 0.000 0.980 250 D CA 1.146 55.180 54.000 0.057 0.000 0.842 250 D CB -0.098 40.737 40.800 0.058 0.000 0.948 250 D HN 0.036 nan 8.370 nan 0.000 0.472 251 S N 0.359 116.101 115.700 0.071 0.000 2.368 251 S HA -0.088 4.378 4.470 -0.006 0.000 0.225 251 S C 2.040 176.628 174.600 -0.020 0.000 1.030 251 S CA 0.369 58.604 58.200 0.059 0.000 0.999 251 S CB 0.040 63.345 63.200 0.175 0.000 0.844 251 S HN 0.220 nan 8.310 nan 0.000 0.459 252 I N 1.875 122.422 120.570 -0.038 0.000 2.163 252 I HA -0.198 3.969 4.170 -0.006 0.000 0.243 252 I C 2.445 178.541 176.117 -0.034 0.000 1.085 252 I CA 1.540 62.796 61.300 -0.074 0.000 1.347 252 I CB -1.057 36.904 38.000 -0.066 0.000 1.044 252 I HN 0.326 nan 8.210 nan 0.000 0.408 253 K N 0.938 121.339 120.400 0.001 0.000 2.057 253 K HA -0.199 4.118 4.320 -0.006 0.000 0.207 253 K C 1.635 178.205 176.600 -0.050 0.000 1.049 253 K CA 1.816 58.097 56.287 -0.009 0.000 0.931 253 K CB 0.030 32.541 32.500 0.019 0.000 0.714 253 K HN 0.201 nan 8.250 nan 0.000 0.440 254 D N 0.323 120.699 120.400 -0.039 0.000 2.162 254 D HA -0.064 4.572 4.640 -0.006 0.000 0.203 254 D C 1.919 178.171 176.300 -0.081 0.000 0.967 254 D CA 1.061 55.032 54.000 -0.048 0.000 0.840 254 D CB 0.059 40.843 40.800 -0.026 0.000 0.972 254 D HN 0.321 nan 8.370 nan 0.000 0.482 255 I N -0.078 120.432 120.570 -0.100 0.000 2.339 255 I HA -0.086 4.080 4.170 -0.006 0.000 0.245 255 I C 2.039 178.063 176.117 -0.156 0.000 1.096 255 I CA 0.685 61.909 61.300 -0.127 0.000 1.408 255 I CB 0.134 38.045 38.000 -0.148 0.000 1.092 255 I HN -0.092 nan 8.210 nan 0.000 0.423 256 L N -0.361 120.744 121.223 -0.197 0.000 2.515 256 L HA 0.325 4.661 4.340 -0.006 0.000 0.223 256 L C 1.588 178.110 176.870 -0.580 0.000 1.079 256 L CA 0.697 55.331 54.840 -0.342 0.000 0.857 256 L CB 0.104 41.994 42.059 -0.283 0.000 1.050 256 L HN 0.467 nan 8.230 nan 0.000 0.476 257 G N -0.528 108.042 108.800 -0.383 0.000 2.175 257 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.244 257 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.244 257 G C -0.005 174.759 174.900 -0.226 0.000 0.982 257 G CA -0.368 44.545 45.100 -0.313 0.000 0.641 257 G HN 0.301 nan 8.290 nan 0.000 0.527 258 Y N 1.889 122.224 120.300 0.058 0.000 2.323 258 Y HA 0.521 5.067 4.550 -0.007 0.000 0.331 258 Y C 1.306 177.245 175.900 0.065 0.000 1.092 258 Y CA -0.228 57.927 58.100 0.092 0.000 1.150 258 Y CB 1.346 39.898 38.460 0.153 0.000 1.200 258 Y HN 0.218 nan 8.280 nan 0.000 0.472 259 T N -0.562 114.130 114.554 0.230 0.000 2.909 259 T HA 0.588 4.935 4.350 -0.006 0.000 0.289 259 T C -0.031 174.737 174.700 0.113 0.000 1.005 259 T CA -0.735 61.437 62.100 0.119 0.000 1.084 259 T CB 1.320 70.213 68.868 0.043 0.000 0.975 259 T HN 0.697 nan 8.240 nan 0.000 0.509 260 T N -0.497 114.098 114.554 0.070 0.000 2.906 260 T HA 0.675 5.022 4.350 -0.006 0.000 0.295 260 T C -0.443 174.266 174.700 0.014 0.000 1.061 260 T CA -0.918 61.213 62.100 0.051 0.000 1.000 260 T CB 1.703 70.620 68.868 0.083 0.000 1.103 260 T HN 0.599 nan 8.240 nan 0.000 0.486 261 S N 0.243 115.946 115.700 0.004 0.000 2.593 261 S HA 0.768 5.234 4.470 -0.006 0.000 0.297 261 S C -0.686 173.919 174.600 0.008 0.000 1.112 261 S CA -0.741 57.468 58.200 0.016 0.000 1.043 261 S CB 1.159 64.379 63.200 0.035 0.000 1.054 261 S HN 1.064 nan 8.310 nan 0.000 0.516 262 C N 1.953 121.271 119.300 0.030 0.000 2.783 262 C HA 0.873 5.329 4.460 -0.006 0.000 0.312 262 C C 0.041 175.060 174.990 0.047 0.000 1.182 262 C CA -0.224 58.803 59.018 0.016 0.000 1.432 262 C CB 0.514 28.262 27.740 0.014 0.000 1.933 262 C HN 0.969 nan 8.230 nan 0.000 0.473 263 G N 4.318 113.150 108.800 0.054 0.000 2.513 263 G HA2 0.715 4.671 3.960 -0.006 0.000 0.317 263 G HA3 0.715 4.671 3.960 -0.006 0.000 0.317 263 G C -1.759 173.153 174.900 0.021 0.000 1.277 263 G CA -0.415 44.705 45.100 0.033 0.000 0.955 263 G HN 0.835 nan 8.290 nan 0.000 0.484 264 L N 2.207 123.420 121.223 -0.017 0.000 2.376 264 L HA 0.734 5.070 4.340 -0.006 0.000 0.275 264 L C 0.203 177.049 176.870 -0.040 0.000 0.987 264 L CA -0.412 54.426 54.840 -0.003 0.000 0.828 264 L CB 2.193 44.265 42.059 0.022 0.000 1.249 264 L HN 0.844 nan 8.230 nan 0.000 0.409 265 S N -0.219 115.470 115.700 -0.018 0.000 2.694 265 S HA 0.242 4.709 4.470 -0.006 0.000 0.273 265 S C 0.363 174.959 174.600 -0.007 0.000 1.180 265 S CA 0.025 58.205 58.200 -0.034 0.000 0.864 265 S CB 1.092 64.247 63.200 -0.076 0.000 1.198 265 S HN 0.479 nan 8.310 nan 0.000 0.499 266 S N 0.005 115.700 115.700 -0.008 0.000 2.603 266 S HA 0.334 4.800 4.470 -0.006 0.000 0.220 266 S C 0.747 175.346 174.600 -0.001 0.000 0.967 266 S CA 0.630 58.827 58.200 -0.005 0.000 0.920 266 S CB -1.031 62.170 63.200 0.002 0.000 0.773 266 S HN 1.610 nan 8.310 nan 0.000 0.529 267 T N -2.156 112.399 114.554 0.002 0.000 2.900 267 T HA 0.506 4.853 4.350 -0.006 0.000 0.303 267 T C 0.169 174.867 174.700 -0.004 0.000 1.142 267 T CA -1.013 61.081 62.100 -0.010 0.000 1.007 267 T CB 1.848 70.711 68.868 -0.008 0.000 1.156 267 T HN -0.092 nan 8.240 nan 0.000 0.490 268 K N 0.650 121.000 120.400 -0.083 0.000 2.063 268 K HA -0.135 4.182 4.320 -0.006 0.000 0.208 268 K C 2.184 178.807 176.600 0.038 0.000 1.048 268 K CA 1.385 57.590 56.287 -0.136 0.000 0.928 268 K CB -0.169 31.952 32.500 -0.632 0.000 0.713 268 K HN 0.502 nan 8.250 nan 0.000 0.442 269 N N 0.612 119.328 118.700 0.027 0.000 2.084 269 N HA -0.133 4.603 4.740 -0.006 0.000 0.190 269 N C 1.753 177.354 175.510 0.152 0.000 1.030 269 N CA 1.150 54.279 53.050 0.130 0.000 0.849 269 N CB -0.015 38.533 38.487 0.100 0.000 1.012 269 N HN -0.052 nan 8.380 nan 0.000 0.423 270 V N 0.745 120.721 119.914 0.103 0.000 2.358 270 V HA -0.234 3.882 4.120 -0.006 0.000 0.246 270 V C 2.623 178.737 176.094 0.033 0.000 1.047 270 V CA 1.131 63.483 62.300 0.086 0.000 1.035 270 V CB -0.627 31.213 31.823 0.028 0.000 0.658 270 V HN 0.381 nan 8.190 nan 0.000 0.452 271 C N 0.166 119.497 119.300 0.053 0.000 2.401 271 C HA -0.216 4.240 4.460 -0.006 0.000 0.276 271 C C 2.848 177.864 174.990 0.043 0.000 1.233 271 C CA 1.701 60.764 59.018 0.074 0.000 1.753 271 C CB -0.879 26.977 27.740 0.195 0.000 2.029 271 C HN 0.645 nan 8.230 nan 0.000 0.478 272 K N 0.995 121.368 120.400 -0.045 0.000 2.057 272 K HA -0.077 4.240 4.320 -0.006 0.000 0.207 272 K C 1.800 178.359 176.600 -0.069 0.000 1.049 272 K CA 1.578 57.661 56.287 -0.340 0.000 0.931 272 K CB -0.519 31.804 32.500 -0.296 0.000 0.714 272 K HN 0.482 nan 8.250 nan 0.000 0.440 273 L N 0.187 121.425 121.223 0.024 0.000 2.046 273 L HA -0.126 4.211 4.340 -0.006 0.000 0.208 273 L C 2.605 179.666 176.870 0.318 0.000 1.077 273 L CA 1.338 56.231 54.840 0.088 0.000 0.747 273 L CB -0.784 41.154 42.059 -0.201 0.000 0.896 273 L HN 0.339 nan 8.230 nan 0.000 0.432 274 A N 0.350 123.303 122.820 0.223 0.000 1.933 274 A HA -0.202 4.114 4.320 -0.006 0.000 0.218 274 A C 2.524 180.229 177.584 0.201 0.000 1.175 274 A CA 1.859 53.981 52.037 0.142 0.000 0.628 274 A CB -0.655 18.213 19.000 -0.219 0.000 0.814 274 A HN 0.534 nan 8.150 nan 0.000 0.444 275 S N -0.111 115.691 115.700 0.171 0.000 2.419 275 S HA -0.153 4.314 4.470 -0.006 0.000 0.233 275 S C 1.493 176.208 174.600 0.191 0.000 1.016 275 S CA 1.539 59.847 58.200 0.181 0.000 0.974 275 S CB -0.528 62.831 63.200 0.264 0.000 0.786 275 S HN 0.543 nan 8.310 nan 0.000 0.492 276 N N -0.264 118.568 118.700 0.221 0.000 2.336 276 N HA 0.154 4.891 4.740 -0.006 0.000 0.189 276 N C 0.992 176.640 175.510 0.230 0.000 1.113 276 N CA -0.016 53.155 53.050 0.201 0.000 0.858 276 N CB -0.378 38.217 38.487 0.180 0.000 0.970 276 N HN 0.536 nan 8.380 nan 0.000 0.471 277 Y N 0.616 121.035 120.300 0.199 0.000 2.200 277 Y HA 0.094 4.641 4.550 -0.006 0.000 0.290 277 Y C 0.460 176.451 175.900 0.152 0.000 1.137 277 Y CA 1.118 59.345 58.100 0.213 0.000 1.163 277 Y CB 0.276 38.919 38.460 0.306 0.000 0.988 277 Y HN -0.166 nan 8.280 nan 0.000 0.518 278 K N 0.923 121.432 120.400 0.182 0.000 2.541 278 K HA 0.418 4.734 4.320 -0.006 0.000 0.250 278 K C -1.738 174.907 176.600 0.074 0.000 0.950 278 K CA -0.648 55.696 56.287 0.095 0.000 0.805 278 K CB 1.248 33.861 32.500 0.188 0.000 1.166 278 K HN -0.076 nan 8.250 nan 0.000 0.430 279 K N 3.357 123.780 120.400 0.038 0.000 2.532 279 K HA 0.492 4.809 4.320 -0.006 0.000 0.265 279 K C -2.647 173.888 176.600 -0.110 0.000 0.948 279 K CA -1.634 54.638 56.287 -0.026 0.000 0.842 279 K CB 1.916 34.481 32.500 0.108 0.000 1.392 279 K HN 0.395 nan 8.250 nan 0.000 0.436 280 P HA 0.228 nan 4.420 nan 0.000 0.284 280 P C -0.764 176.397 177.300 -0.231 0.000 1.287 280 P CA -0.206 62.551 63.100 -0.571 0.000 0.824 280 P CB 0.480 31.558 31.700 -1.037 0.000 1.180 281 D N -1.787 118.518 120.400 -0.158 0.000 2.697 281 D HA -0.099 4.537 4.640 -0.006 0.000 0.238 281 D C -1.117 175.170 176.300 -0.022 0.000 1.152 281 D CA 1.245 55.207 54.000 -0.064 0.000 0.666 281 D CB -1.452 39.311 40.800 -0.062 0.000 1.037 281 D HN 0.703 nan 8.370 nan 0.000 0.423 282 A N 1.285 124.104 122.820 -0.002 0.000 2.587 282 A HA 0.765 5.081 4.320 -0.006 0.000 0.293 282 A C -0.972 176.642 177.584 0.050 0.000 1.087 282 A CA -0.798 51.258 52.037 0.032 0.000 0.692 282 A CB 1.555 20.582 19.000 0.045 0.000 1.291 282 A HN 0.209 nan 8.150 nan 0.000 0.407 283 Q N 0.788 120.625 119.800 0.061 0.000 2.310 283 Q HA 0.604 4.941 4.340 -0.006 0.000 0.270 283 Q C -1.231 174.808 176.000 0.064 0.000 1.025 283 Q CA -0.658 55.182 55.803 0.060 0.000 0.772 283 Q CB 1.864 30.635 28.738 0.055 0.000 1.253 283 Q HN 0.469 nan 8.270 nan 0.000 0.450 284 T N 3.664 118.255 114.554 0.061 0.000 2.767 284 T HA 0.524 4.871 4.350 -0.006 0.000 0.284 284 T C -0.130 174.533 174.700 -0.063 0.000 0.973 284 T CA -0.374 61.745 62.100 0.030 0.000 0.996 284 T CB 0.386 69.304 68.868 0.083 0.000 0.927 284 T HN 0.425 nan 8.240 nan 0.000 0.456 285 I N 3.129 123.640 120.570 -0.099 0.000 2.378 285 I HA 0.416 4.582 4.170 -0.006 0.000 0.291 285 I C -0.488 175.489 176.117 -0.234 0.000 0.992 285 I CA -0.973 60.240 61.300 -0.145 0.000 1.154 285 I CB 1.779 39.689 38.000 -0.150 0.000 1.315 285 I HN 0.268 nan 8.210 nan 0.000 0.448 286 V N 6.601 126.354 119.914 -0.268 0.000 2.304 286 V HA 0.271 4.387 4.120 -0.006 0.000 0.278 286 V C 0.202 176.198 176.094 -0.163 0.000 1.018 286 V CA -0.959 61.156 62.300 -0.308 0.000 0.814 286 V CB 0.842 32.310 31.823 -0.591 0.000 1.021 286 V HN 0.649 nan 8.190 nan 0.000 0.440 287 K N 3.043 123.369 120.400 -0.124 0.000 2.414 287 K HA 0.130 4.446 4.320 -0.006 0.000 0.272 287 K C 1.077 177.678 176.600 0.002 0.000 0.993 287 K CA -0.229 56.030 56.287 -0.047 0.000 0.964 287 K CB 0.458 32.926 32.500 -0.053 0.000 0.925 287 K HN 0.481 nan 8.250 nan 0.000 0.487 288 N N 1.994 120.720 118.700 0.045 0.000 2.094 288 N HA -0.175 4.561 4.740 -0.006 0.000 0.191 288 N C 0.589 176.142 175.510 0.071 0.000 1.023 288 N CA 1.399 54.492 53.050 0.072 0.000 0.857 288 N CB -0.139 38.426 38.487 0.130 0.000 1.013 288 N HN 0.523 nan 8.380 nan 0.000 0.426 289 D N -0.435 120.006 120.400 0.068 0.000 2.348 289 D HA 0.004 4.640 4.640 -0.006 0.000 0.216 289 D C 0.889 177.224 176.300 0.059 0.000 0.970 289 D CA 0.385 54.419 54.000 0.057 0.000 0.889 289 D CB -0.103 40.725 40.800 0.047 0.000 0.912 289 D HN 0.296 nan 8.370 nan 0.000 0.524 290 C N 0.002 119.342 119.300 0.066 0.000 2.974 290 C HA 0.287 4.743 4.460 -0.006 0.000 0.282 290 C C 2.471 177.560 174.990 0.165 0.000 1.292 290 C CA -0.531 58.560 59.018 0.121 0.000 1.710 290 C CB -0.955 26.866 27.740 0.135 0.000 2.036 290 C HN 0.314 nan 8.230 nan 0.000 0.629 291 L N 0.453 121.743 121.223 0.112 0.000 2.046 291 L HA -0.153 4.184 4.340 -0.006 0.000 0.208 291 L C 2.441 179.412 176.870 0.168 0.000 1.077 291 L CA 1.673 56.590 54.840 0.127 0.000 0.747 291 L CB -0.377 41.732 42.059 0.084 0.000 0.896 291 L HN 0.393 nan 8.230 nan 0.000 0.432 292 L N -0.974 120.326 121.223 0.128 0.000 2.109 292 L HA -0.156 4.180 4.340 -0.006 0.000 0.207 292 L C 2.234 179.193 176.870 0.148 0.000 1.086 292 L CA 0.764 55.670 54.840 0.111 0.000 0.760 292 L CB -0.793 41.306 42.059 0.066 0.000 0.910 292 L HN 0.277 nan 8.230 nan 0.000 0.437 293 D N 0.357 120.873 120.400 0.193 0.000 2.116 293 D HA -0.244 4.392 4.640 -0.006 0.000 0.193 293 D C 1.932 178.472 176.300 0.399 0.000 0.998 293 D CA 1.474 55.640 54.000 0.276 0.000 0.836 293 D CB -0.293 40.695 40.800 0.315 0.000 0.951 293 D HN 0.209 nan 8.370 nan 0.000 0.449 294 F N 1.370 121.417 119.950 0.161 0.000 2.084 294 F HA -0.061 4.462 4.527 -0.006 0.000 0.296 294 F C 2.270 178.091 175.800 0.034 0.000 1.111 294 F CA 0.995 58.853 58.000 -0.236 0.000 1.224 294 F CB -0.460 38.262 39.000 -0.462 0.000 0.991 294 F HN -0.147 nan 8.300 nan 0.000 0.471 295 L N -0.195 121.047 121.223 0.031 0.000 2.191 295 L HA -0.183 4.154 4.340 -0.006 0.000 0.212 295 L C 0.981 177.908 176.870 0.095 0.000 1.103 295 L CA 1.267 56.125 54.840 0.031 0.000 0.769 295 L CB -0.617 41.511 42.059 0.114 0.000 0.908 295 L HN 0.087 nan 8.230 nan 0.000 0.438 296 D N -1.291 119.155 120.400 0.076 0.000 2.368 296 D HA 0.014 4.650 4.640 -0.006 0.000 0.218 296 D C 1.824 178.144 176.300 0.033 0.000 1.112 296 D CA 0.235 54.267 54.000 0.053 0.000 0.834 296 D CB -0.025 40.808 40.800 0.056 0.000 0.953 296 D HN 0.426 nan 8.370 nan 0.000 0.505 297 C N -1.207 118.104 119.300 0.017 0.000 2.437 297 C HA 0.369 4.825 4.460 -0.006 0.000 0.283 297 C C 1.924 176.879 174.990 -0.058 0.000 1.424 297 C CA 0.494 59.531 59.018 0.032 0.000 1.782 297 C CB -0.763 27.039 27.740 0.103 0.000 1.833 297 C HN 0.399 nan 8.230 nan 0.000 0.532 298 G N 0.305 109.023 108.800 -0.136 0.000 2.231 298 G HA2 -0.197 3.760 3.960 -0.006 0.000 0.206 298 G HA3 -0.197 3.760 3.960 -0.006 0.000 0.206 298 G C 0.883 175.621 174.900 -0.270 0.000 0.996 298 G CA 0.284 45.293 45.100 -0.152 0.000 0.645 298 G HN 0.516 nan 8.290 nan 0.000 0.498 299 K N -0.512 119.572 120.400 -0.526 0.000 2.296 299 K HA 0.256 4.572 4.320 -0.006 0.000 0.200 299 K C 0.294 176.463 176.600 -0.718 0.000 1.048 299 K CA 0.598 56.425 56.287 -0.766 0.000 0.966 299 K CB 0.104 31.850 32.500 -1.258 0.000 0.754 299 K HN 0.443 nan 8.250 nan 0.000 0.466 300 F N 0.801 120.635 119.950 -0.194 0.000 2.538 300 F HA 0.340 4.864 4.527 -0.006 0.000 0.325 300 F C 0.498 176.170 175.800 -0.213 0.000 1.066 300 F CA -1.259 56.592 58.000 -0.249 0.000 0.946 300 F CB 1.642 40.425 39.000 -0.361 0.000 1.199 300 F HN -0.258 nan 8.300 nan 0.000 0.473 301 E N 0.740 120.920 120.200 -0.034 0.000 2.423 301 E HA 0.269 4.616 4.350 -0.006 0.000 0.269 301 E C 0.528 177.045 176.600 -0.137 0.000 0.948 301 E CA -0.750 55.612 56.400 -0.063 0.000 0.802 301 E CB 2.221 31.895 29.700 -0.043 0.000 1.339 301 E HN 0.571 nan 8.360 nan 0.000 0.445 302 I N 1.378 121.932 120.570 -0.026 0.000 2.361 302 I HA -0.234 3.932 4.170 -0.006 0.000 0.251 302 I C 1.948 178.085 176.117 0.033 0.000 1.133 302 I CA 2.052 63.394 61.300 0.070 0.000 1.413 302 I CB -0.353 37.729 38.000 0.136 0.000 1.073 302 I HN 0.630 nan 8.210 nan 0.000 0.424 303 T N -3.239 111.307 114.554 -0.013 0.000 3.113 303 T HA -0.007 4.339 4.350 -0.006 0.000 0.263 303 T C 1.809 176.485 174.700 -0.040 0.000 1.143 303 T CA 1.041 63.139 62.100 -0.004 0.000 1.090 303 T CB -0.609 68.260 68.868 0.001 0.000 0.922 303 T HN 0.265 nan 8.240 nan 0.000 0.521 304 S N 0.763 116.365 115.700 -0.164 0.000 2.481 304 S HA 0.215 4.682 4.470 -0.006 0.000 0.231 304 S C 0.116 174.610 174.600 -0.177 0.000 0.996 304 S CA 0.092 58.175 58.200 -0.196 0.000 0.942 304 S CB -0.392 62.648 63.200 -0.267 0.000 0.768 304 S HN 0.509 nan 8.310 nan 0.000 0.520 305 F N 0.747 120.724 119.950 0.045 0.000 2.384 305 F HA 0.344 4.867 4.527 -0.006 0.000 0.338 305 F C 0.286 176.157 175.800 0.119 0.000 1.103 305 F CA -2.427 55.616 58.000 0.072 0.000 1.157 305 F CB 0.089 39.114 39.000 0.042 0.000 1.167 305 F HN 0.215 nan 8.300 nan 0.000 0.529 306 W N 4.543 125.978 121.300 0.225 0.000 2.435 306 W HA 0.230 4.886 4.660 -0.006 0.000 0.337 306 W C 1.104 177.693 176.519 0.117 0.000 1.300 306 W CA 1.505 58.931 57.345 0.135 0.000 1.298 306 W CB 0.251 29.779 29.460 0.115 0.000 1.217 306 W HN 0.905 nan 8.180 nan 0.000 0.565 307 T N 0.981 115.196 114.554 -0.565 0.000 5.994 307 T HA -0.291 4.055 4.350 -0.006 0.000 0.274 307 T C 0.478 175.039 174.700 -0.232 0.000 2.193 307 T CA 1.047 62.796 62.100 -0.584 0.000 3.720 307 T CB -1.843 66.606 68.868 -0.698 0.000 0.819 307 T HN 0.638 nan 8.240 nan 0.000 0.963 308 L N 0.735 121.907 121.223 -0.084 0.000 2.808 308 L HA 0.556 4.892 4.340 -0.006 0.000 0.246 308 L C 2.338 179.209 176.870 0.001 0.000 1.153 308 L CA 0.351 55.181 54.840 -0.016 0.000 0.956 308 L CB 0.204 42.299 42.059 0.061 0.000 1.270 308 L HN 0.453 nan 8.230 nan 0.000 0.528 309 G N -0.192 108.606 108.800 -0.004 0.000 3.088 309 G HA2 0.296 4.253 3.960 -0.006 0.000 0.212 309 G HA3 0.296 4.253 3.960 -0.006 0.000 0.212 309 G C 0.638 175.538 174.900 0.000 0.000 1.173 309 G CA 0.581 45.687 45.100 0.010 0.000 0.779 309 G HN 0.411 nan 8.290 nan 0.000 0.540 310 G N -0.579 108.213 108.800 -0.015 0.000 3.302 310 G HA2 0.316 4.273 3.960 -0.006 0.000 0.170 310 G HA3 0.316 4.273 3.960 -0.006 0.000 0.170 310 G C 0.870 175.762 174.900 -0.013 0.000 1.119 310 G CA 0.451 45.542 45.100 -0.014 0.000 0.826 310 G HN -0.062 nan 8.290 nan 0.000 0.646 311 V N 0.386 120.290 119.914 -0.017 0.000 2.358 311 V HA -0.080 4.036 4.120 -0.006 0.000 0.246 311 V C 2.785 178.873 176.094 -0.011 0.000 1.047 311 V CA 1.829 64.121 62.300 -0.013 0.000 1.035 311 V CB -0.476 31.337 31.823 -0.016 0.000 0.658 311 V HN 0.427 nan 8.190 nan 0.000 0.452 312 L N 1.475 122.685 121.223 -0.021 0.000 2.012 312 L HA -0.062 4.274 4.340 -0.006 0.000 0.210 312 L C 2.356 179.222 176.870 -0.007 0.000 1.073 312 L CA 2.570 57.399 54.840 -0.018 0.000 0.748 312 L CB -1.431 40.603 42.059 -0.042 0.000 0.891 312 L HN 0.269 nan 8.230 nan 0.000 0.431 313 G N -0.761 108.033 108.800 -0.010 0.000 2.440 313 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.218 313 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.218 313 G C 1.699 176.609 174.900 0.017 0.000 1.154 313 G CA 0.992 46.096 45.100 0.007 0.000 0.767 313 G HN 0.453 nan 8.290 nan 0.000 0.552 314 K N 0.053 120.460 120.400 0.012 0.000 2.097 314 K HA -0.032 4.285 4.320 -0.006 0.000 0.205 314 K C 2.352 178.968 176.600 0.026 0.000 1.050 314 K CA 1.074 57.371 56.287 0.017 0.000 0.938 314 K CB -0.134 32.371 32.500 0.010 0.000 0.718 314 K HN 0.436 nan 8.250 nan 0.000 0.442 315 E N 1.232 121.448 120.200 0.026 0.000 2.077 315 E HA -0.191 4.155 4.350 -0.006 0.000 0.193 315 E C 1.974 178.608 176.600 0.057 0.000 0.989 315 E CA 0.903 57.328 56.400 0.041 0.000 0.800 315 E CB 0.024 29.748 29.700 0.040 0.000 0.746 315 E HN 0.218 nan 8.360 nan 0.000 0.452 316 L N 0.560 121.811 121.223 0.048 0.000 2.083 316 L HA -0.190 4.147 4.340 -0.006 0.000 0.209 316 L C 2.524 179.439 176.870 0.075 0.000 1.083 316 L CA 0.835 55.710 54.840 0.057 0.000 0.752 316 L CB -0.325 41.755 42.059 0.036 0.000 0.899 316 L HN 0.244 nan 8.230 nan 0.000 0.433 317 I N -0.119 120.486 120.570 0.059 0.000 2.208 317 I HA -0.325 3.841 4.170 -0.006 0.000 0.245 317 I C 2.005 178.164 176.117 0.070 0.000 1.097 317 I CA 1.331 62.666 61.300 0.058 0.000 1.363 317 I CB -0.321 37.703 38.000 0.039 0.000 1.051 317 I HN 0.285 nan 8.210 nan 0.000 0.413 318 D N 0.156 120.599 120.400 0.071 0.000 2.110 318 D HA -0.098 4.538 4.640 -0.006 0.000 0.202 318 D C 2.369 178.742 176.300 0.120 0.000 0.975 318 D CA 1.028 55.076 54.000 0.080 0.000 0.839 318 D CB -0.375 40.463 40.800 0.063 0.000 0.996 318 D HN 0.056 nan 8.370 nan 0.000 0.464 319 V N 0.911 120.903 119.914 0.131 0.000 2.332 319 V HA -0.188 3.928 4.120 -0.006 0.000 0.248 319 V C 2.201 178.480 176.094 0.308 0.000 1.055 319 V CA 1.268 63.673 62.300 0.175 0.000 1.038 319 V CB -0.375 31.532 31.823 0.140 0.000 0.651 319 V HN 0.238 nan 8.190 nan 0.000 0.450 320 L N -0.404 120.983 121.223 0.274 0.000 2.592 320 L HA 0.200 4.536 4.340 -0.006 0.000 0.227 320 L C 0.805 177.853 176.870 0.297 0.000 1.127 320 L CA 0.231 55.277 54.840 0.343 0.000 0.884 320 L CB -0.400 41.796 42.059 0.227 0.000 1.065 320 L HN 0.364 nan 8.230 nan 0.000 0.457 321 D N 1.355 121.885 120.400 0.216 0.000 2.689 321 D HA -0.191 4.446 4.640 -0.006 0.000 0.237 321 D C -0.125 176.173 176.300 -0.003 0.000 1.148 321 D CA 0.578 54.653 54.000 0.126 0.000 0.656 321 D CB -0.899 40.004 40.800 0.172 0.000 1.050 321 D HN 0.167 nan 8.370 nan 0.000 0.426 322 L N 0.335 121.547 121.223 -0.019 0.000 2.397 322 L HA 0.442 4.779 4.340 -0.006 0.000 0.271 322 L C -1.125 175.625 176.870 -0.200 0.000 1.148 322 L CA -1.504 53.237 54.840 -0.165 0.000 0.825 322 L CB 0.333 42.381 42.059 -0.019 0.000 1.117 322 L HN 0.068 nan 8.230 nan 0.000 0.456 323 P HA 0.071 nan 4.420 nan 0.000 0.276 323 P C -0.161 177.086 177.300 -0.089 0.000 1.261 323 P CA -0.298 62.692 63.100 -0.182 0.000 0.800 323 P CB 0.498 32.056 31.700 -0.237 0.000 1.066 324 H N -1.444 117.585 119.070 -0.069 0.000 2.502 324 H HA 0.077 4.629 4.556 -0.006 0.000 0.283 324 H C 0.357 175.660 175.328 -0.041 0.000 1.015 324 H CA 0.385 56.405 56.048 -0.046 0.000 1.298 324 H CB 0.132 29.872 29.762 -0.037 0.000 1.411 324 H HN 0.504 nan 8.280 nan 0.000 0.556 325 E N 0.004 119.844 120.200 -0.599 0.000 2.369 325 E HA 0.268 4.615 4.350 -0.006 0.000 0.270 325 E C -0.808 175.656 176.600 -0.225 0.000 0.909 325 E CA -0.972 55.190 56.400 -0.397 0.000 0.775 325 E CB 1.169 30.574 29.700 -0.492 0.000 1.270 325 E HN 0.379 nan 8.360 nan 0.000 0.445 326 N N 0.501 119.123 118.700 -0.129 0.000 2.735 326 N HA -0.273 4.463 4.740 -0.006 0.000 0.248 326 N C 0.603 176.107 175.510 -0.010 0.000 1.083 326 N CA 0.819 53.834 53.050 -0.058 0.000 0.703 326 N CB -1.207 37.247 38.487 -0.054 0.000 1.005 326 N HN 0.641 nan 8.380 nan 0.000 0.550 327 S N -0.608 115.083 115.700 -0.015 0.000 2.402 327 S HA -0.077 4.389 4.470 -0.006 0.000 0.229 327 S C 1.588 176.253 174.600 0.108 0.000 1.021 327 S CA 0.871 59.093 58.200 0.037 0.000 0.974 327 S CB -0.055 63.154 63.200 0.015 0.000 0.800 327 S HN 0.461 nan 8.310 nan 0.000 0.484 328 I N 1.877 122.498 120.570 0.085 0.000 2.163 328 I HA -0.147 4.019 4.170 -0.006 0.000 0.240 328 I C 2.813 178.983 176.117 0.089 0.000 1.081 328 I CA 1.582 62.952 61.300 0.116 0.000 1.353 328 I CB -0.325 37.751 38.000 0.126 0.000 1.054 328 I HN 0.304 nan 8.210 nan 0.000 0.407 329 K N 0.293 120.730 120.400 0.062 0.000 2.103 329 K HA -0.297 4.019 4.320 -0.006 0.000 0.207 329 K C 2.225 178.836 176.600 0.018 0.000 1.048 329 K CA 1.830 58.135 56.287 0.029 0.000 0.930 329 K CB -0.206 32.304 32.500 0.017 0.000 0.716 329 K HN 0.347 nan 8.250 nan 0.000 0.444 330 H N 0.429 119.478 119.070 -0.035 0.000 2.321 330 H HA -0.065 4.487 4.556 -0.006 0.000 0.300 330 H C 1.884 177.173 175.328 -0.064 0.000 1.087 330 H CA 2.256 58.263 56.048 -0.068 0.000 1.319 330 H CB -0.043 29.685 29.762 -0.057 0.000 1.379 330 H HN 0.172 nan 8.280 nan 0.000 0.501 331 I N -0.041 120.613 120.570 0.140 0.000 2.226 331 I HA -0.265 3.901 4.170 -0.006 0.000 0.245 331 I C 2.815 179.003 176.117 0.117 0.000 1.100 331 I CA 1.346 62.790 61.300 0.239 0.000 1.374 331 I CB -0.319 37.833 38.000 0.254 0.000 1.057 331 I HN 0.285 nan 8.210 nan 0.000 0.413 332 R N 0.936 121.431 120.500 -0.007 0.000 2.081 332 R HA -0.175 4.162 4.340 -0.006 0.000 0.235 332 R C 2.002 178.235 176.300 -0.110 0.000 1.131 332 R CA 1.657 57.702 56.100 -0.092 0.000 0.960 332 R CB -0.019 30.222 30.300 -0.098 0.000 0.856 332 R HN 0.428 nan 8.270 nan 0.000 0.436 333 E N -1.278 118.821 120.200 -0.168 0.000 2.250 333 E HA -0.030 4.316 4.350 -0.006 0.000 0.192 333 E C 1.616 178.010 176.600 -0.343 0.000 0.986 333 E CA 1.090 57.365 56.400 -0.209 0.000 0.849 333 E CB 0.326 29.912 29.700 -0.190 0.000 0.797 333 E HN 0.313 nan 8.360 nan 0.000 0.482 334 T N 0.132 114.336 114.554 -0.583 0.000 2.904 334 T HA -0.071 4.275 4.350 -0.006 0.000 0.267 334 T C 0.266 174.374 174.700 -0.988 0.000 1.059 334 T CA 0.710 62.222 62.100 -0.981 0.000 1.137 334 T CB 0.065 67.953 68.868 -1.634 0.000 0.879 334 T HN 0.219 nan 8.240 nan 0.000 0.467 335 W N 2.404 123.644 121.300 -0.100 0.000 2.165 335 W HA 0.306 4.963 4.660 -0.006 0.000 0.288 335 W C -2.408 174.174 176.519 0.105 0.000 0.900 335 W CA -2.356 55.000 57.345 0.018 0.000 1.914 335 W CB 0.427 29.922 29.460 0.059 0.000 2.091 335 W HN 0.148 nan 8.180 nan 0.000 0.399 336 P HA -0.044 nan 4.420 nan 0.000 0.235 336 P C 0.753 178.191 177.300 0.231 0.000 1.177 336 P CA 1.261 64.429 63.100 0.114 0.000 0.785 336 P CB 0.796 32.505 31.700 0.015 0.000 0.885 337 D N -0.137 120.431 120.400 0.280 0.000 2.490 337 D HA 0.038 4.675 4.640 -0.006 0.000 0.244 337 D C 0.617 177.062 176.300 0.243 0.000 0.979 337 D CA 0.936 55.071 54.000 0.225 0.000 0.924 337 D CB 0.202 41.072 40.800 0.117 0.000 1.075 337 D HN 0.393 nan 8.370 nan 0.000 0.488 338 N N -1.664 117.102 118.700 0.110 0.000 2.823 338 N HA 0.390 5.126 4.740 -0.006 0.000 0.251 338 N C -0.080 175.040 175.510 -0.650 0.000 1.392 338 N CA -0.469 52.315 53.050 -0.443 0.000 0.864 338 N CB 1.324 39.670 38.487 -0.234 0.000 1.481 338 N HN -0.169 nan 8.380 nan 0.000 0.508 339 A N -0.071 122.105 122.820 -1.073 0.000 2.067 339 A HA 0.156 4.473 4.320 -0.006 0.000 0.219 339 A C 1.904 179.331 177.584 -0.262 0.000 1.158 339 A CA 1.538 53.209 52.037 -0.609 0.000 0.661 339 A CB -1.472 17.223 19.000 -0.507 0.000 0.801 339 A HN 0.835 nan 8.150 nan 0.000 0.452 340 G N -0.528 108.143 108.800 -0.215 0.000 2.450 340 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.220 340 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.220 340 G C 1.544 176.415 174.900 -0.048 0.000 1.130 340 G CA 1.025 46.059 45.100 -0.111 0.000 0.760 340 G HN 0.659 nan 8.290 nan 0.000 0.557 341 Q N -0.827 118.974 119.800 0.002 0.000 2.046 341 Q HA -0.018 4.318 4.340 -0.006 0.000 0.200 341 Q C 2.473 178.501 176.000 0.048 0.000 0.975 341 Q CA 1.082 56.973 55.803 0.148 0.000 0.836 341 Q CB -0.269 28.662 28.738 0.321 0.000 0.896 341 Q HN 0.427 nan 8.270 nan 0.000 0.428 342 L N 1.368 122.446 121.223 -0.241 0.000 2.093 342 L HA -0.153 4.183 4.340 -0.006 0.000 0.208 342 L C 2.168 178.837 176.870 -0.336 0.000 1.085 342 L CA 1.821 56.218 54.840 -0.739 0.000 0.755 342 L CB -0.426 41.192 42.059 -0.735 0.000 0.904 342 L HN 0.040 nan 8.230 nan 0.000 0.435 343 K N -0.415 119.872 120.400 -0.188 0.000 2.097 343 K HA -0.268 4.048 4.320 -0.006 0.000 0.206 343 K C 2.112 178.671 176.600 -0.068 0.000 1.049 343 K CA 1.809 58.023 56.287 -0.121 0.000 0.933 343 K CB -0.142 32.297 32.500 -0.101 0.000 0.717 343 K HN 0.550 nan 8.250 nan 0.000 0.442 344 E N -0.350 119.835 120.200 -0.024 0.000 2.077 344 E HA -0.214 4.132 4.350 -0.006 0.000 0.193 344 E C 1.848 178.472 176.600 0.040 0.000 0.989 344 E CA 1.140 57.549 56.400 0.014 0.000 0.800 344 E CB -0.212 29.521 29.700 0.056 0.000 0.746 344 E HN 0.376 nan 8.360 nan 0.000 0.452 345 F N 0.924 120.837 119.950 -0.061 0.000 2.102 345 F HA -0.161 4.362 4.527 -0.006 0.000 0.298 345 F C 1.915 177.661 175.800 -0.090 0.000 1.105 345 F CA 1.347 59.335 58.000 -0.021 0.000 1.239 345 F CB -0.066 38.952 39.000 0.030 0.000 0.991 345 F HN 0.009 nan 8.300 nan 0.000 0.474 346 L N -0.095 121.151 121.223 0.038 0.000 2.017 346 L HA -0.235 4.101 4.340 -0.006 0.000 0.208 346 L C 2.165 178.938 176.870 -0.163 0.000 1.073 346 L CA 1.436 56.234 54.840 -0.070 0.000 0.745 346 L CB -0.820 41.185 42.059 -0.090 0.000 0.894 346 L HN 0.072 nan 8.230 nan 0.000 0.432 347 D N 0.152 120.471 120.400 -0.136 0.000 2.123 347 D HA -0.194 4.443 4.640 -0.006 0.000 0.196 347 D C 2.204 178.400 176.300 -0.173 0.000 0.992 347 D CA 1.558 55.470 54.000 -0.146 0.000 0.833 347 D CB -0.090 40.651 40.800 -0.099 0.000 0.954 347 D HN 0.347 nan 8.370 nan 0.000 0.455 348 A N 1.221 123.933 122.820 -0.179 0.000 1.902 348 A HA -0.186 4.130 4.320 -0.006 0.000 0.217 348 A C 2.081 179.526 177.584 -0.231 0.000 1.181 348 A CA 1.312 53.233 52.037 -0.192 0.000 0.623 348 A CB -0.227 18.647 19.000 -0.209 0.000 0.818 348 A HN 0.012 nan 8.150 nan 0.000 0.443 349 K N -0.140 120.080 120.400 -0.299 0.000 2.057 349 K HA -0.119 4.197 4.320 -0.006 0.000 0.207 349 K C 2.056 178.469 176.600 -0.313 0.000 1.049 349 K CA 1.730 57.857 56.287 -0.266 0.000 0.931 349 K CB -1.016 31.341 32.500 -0.238 0.000 0.714 349 K HN 0.619 nan 8.250 nan 0.000 0.440 350 V N -1.091 118.534 119.914 -0.482 0.000 3.129 350 V HA 0.035 4.151 4.120 -0.006 0.000 0.259 350 V C 2.214 178.033 176.094 -0.458 0.000 1.116 350 V CA 1.835 63.583 62.300 -0.920 0.000 1.127 350 V CB -0.719 30.507 31.823 -0.995 0.000 0.742 350 V HN 0.175 nan 8.190 nan 0.000 0.474 351 K N -0.554 119.702 120.400 -0.241 0.000 2.432 351 K HA 0.139 4.455 4.320 -0.006 0.000 0.196 351 K C 1.361 177.930 176.600 -0.050 0.000 1.038 351 K CA 0.696 56.915 56.287 -0.114 0.000 0.986 351 K CB -0.506 31.938 32.500 -0.094 0.000 0.782 351 K HN 0.614 nan 8.250 nan 0.000 0.485 352 Q N 0.909 120.680 119.800 -0.048 0.000 2.289 352 Q HA 0.053 4.389 4.340 -0.006 0.000 0.273 352 Q C 1.444 177.481 176.000 0.063 0.000 1.029 352 Q CA 0.596 56.401 55.803 0.003 0.000 0.896 352 Q CB 1.449 30.187 28.738 -0.001 0.000 1.182 352 Q HN 0.603 nan 8.270 nan 0.000 0.385 353 S N 1.733 117.457 115.700 0.042 0.000 2.402 353 S HA -0.280 4.186 4.470 -0.006 0.000 0.233 353 S C 1.312 175.944 174.600 0.053 0.000 1.030 353 S CA 1.725 59.953 58.200 0.046 0.000 1.003 353 S CB -0.087 63.127 63.200 0.023 0.000 0.813 353 S HN 0.745 nan 8.310 nan 0.000 0.477 354 D N 0.816 121.247 120.400 0.052 0.000 2.203 354 D HA -0.226 4.410 4.640 -0.006 0.000 0.199 354 D C 0.613 176.965 176.300 0.086 0.000 0.997 354 D CA 0.915 54.947 54.000 0.053 0.000 0.863 354 D CB -0.483 40.345 40.800 0.046 0.000 0.928 354 D HN 0.738 nan 8.370 nan 0.000 0.458 355 Y N 0.727 121.015 120.300 -0.020 0.000 2.377 355 Y HA 0.244 4.791 4.550 -0.006 0.000 0.330 355 Y C -0.639 175.252 175.900 -0.016 0.000 1.108 355 Y CA -0.812 57.277 58.100 -0.019 0.000 1.308 355 Y CB 0.698 39.144 38.460 -0.024 0.000 1.216 355 Y HN -0.194 nan 8.280 nan 0.000 0.518 356 D N 5.846 125.937 120.400 -0.514 0.000 2.456 356 D HA 0.181 4.817 4.640 -0.006 0.000 0.219 356 D C 1.143 177.004 176.300 -0.732 0.000 1.126 356 D CA 0.166 53.893 54.000 -0.456 0.000 0.890 356 D CB 0.890 41.544 40.800 -0.244 0.000 1.025 356 D HN 0.927 nan 8.370 nan 0.000 0.511 357 R N 2.083 122.215 120.500 -0.613 0.000 2.120 357 R HA -0.100 4.237 4.340 -0.006 0.000 0.234 357 R C 2.056 178.231 176.300 -0.208 0.000 1.123 357 R CA 1.769 57.636 56.100 -0.388 0.000 0.975 357 R CB -0.995 29.262 30.300 -0.071 0.000 0.866 357 R HN 0.433 nan 8.270 nan 0.000 0.446 358 S N 0.107 115.705 115.700 -0.170 0.000 2.406 358 S HA -0.121 4.345 4.470 -0.006 0.000 0.228 358 S C 2.146 176.683 174.600 -0.105 0.000 1.020 358 S CA 1.612 59.749 58.200 -0.106 0.000 0.965 358 S CB 0.075 63.226 63.200 -0.082 0.000 0.798 358 S HN 0.869 nan 8.310 nan 0.000 0.488 359 T N -1.206 113.263 114.554 -0.141 0.000 3.037 359 T HA 0.184 4.531 4.350 -0.006 0.000 0.252 359 T C 0.930 175.565 174.700 -0.109 0.000 1.073 359 T CA 0.102 62.136 62.100 -0.111 0.000 1.091 359 T CB -0.053 68.753 68.868 -0.104 0.000 0.935 359 T HN 0.177 nan 8.240 nan 0.000 0.488 360 S N 1.189 116.790 115.700 -0.164 0.000 2.576 360 S HA 0.237 4.703 4.470 -0.006 0.000 0.276 360 S C 0.548 175.134 174.600 -0.023 0.000 1.339 360 S CA -0.532 57.611 58.200 -0.094 0.000 1.039 360 S CB 0.345 63.460 63.200 -0.142 0.000 0.902 360 S HN 0.434 nan 8.310 nan 0.000 0.516 361 N N 2.130 120.837 118.700 0.011 0.000 2.230 361 N HA 0.321 5.057 4.740 -0.006 0.000 0.202 361 N C -0.661 174.867 175.510 0.030 0.000 1.119 361 N CA -0.009 53.046 53.050 0.009 0.000 0.851 361 N CB 0.146 38.627 38.487 -0.009 0.000 0.990 361 N HN 0.524 nan 8.380 nan 0.000 0.497 362 I N 0.562 121.182 120.570 0.082 0.000 2.342 362 I HA 0.061 4.227 4.170 -0.006 0.000 0.291 362 I C -0.135 176.044 176.117 0.104 0.000 1.010 362 I CA -0.633 60.717 61.300 0.084 0.000 1.308 362 I CB 0.831 38.894 38.000 0.105 0.000 1.400 362 I HN 0.001 nan 8.210 nan 0.000 0.488 363 D N 9.691 130.119 120.400 0.047 0.000 2.336 363 D HA 0.142 4.778 4.640 -0.006 0.000 0.249 363 D C -1.485 174.828 176.300 0.022 0.000 1.213 363 D CA -2.285 51.740 54.000 0.042 0.000 0.870 363 D CB 1.374 42.184 40.800 0.016 0.000 1.076 363 D HN 0.241 nan 8.370 nan 0.000 0.483 364 P HA -0.068 nan 4.420 nan 0.000 0.226 364 P C 1.385 178.667 177.300 -0.030 0.000 1.153 364 P CA 0.546 63.631 63.100 -0.026 0.000 0.777 364 P CB 0.391 32.093 31.700 0.004 0.000 0.794 365 L N -1.171 120.047 121.223 -0.008 0.000 2.558 365 L HA 0.090 4.426 4.340 -0.006 0.000 0.225 365 L C 1.379 178.238 176.870 -0.018 0.000 1.128 365 L CA 0.727 55.559 54.840 -0.013 0.000 0.868 365 L CB -0.265 41.792 42.059 -0.003 0.000 1.006 365 L HN -0.169 nan 8.230 nan 0.000 0.454 366 K N -0.031 120.358 120.400 -0.019 0.000 2.896 366 K HA 0.164 4.480 4.320 -0.006 0.000 0.210 366 K C 1.385 177.964 176.600 -0.035 0.000 1.116 366 K CA 0.187 56.461 56.287 -0.021 0.000 1.050 366 K CB 0.422 32.915 32.500 -0.011 0.000 0.812 366 K HN 0.150 nan 8.250 nan 0.000 0.462 367 T N -2.576 111.948 114.554 -0.050 0.000 2.904 367 T HA -0.048 4.298 4.350 -0.006 0.000 0.267 367 T C 2.007 176.665 174.700 -0.070 0.000 1.059 367 T CA 1.028 63.087 62.100 -0.069 0.000 1.137 367 T CB 0.061 68.877 68.868 -0.087 0.000 0.879 367 T HN 0.103 nan 8.240 nan 0.000 0.467 368 A N 2.446 125.231 122.820 -0.058 0.000 1.908 368 A HA -0.155 4.161 4.320 -0.006 0.000 0.218 368 A C 2.192 179.748 177.584 -0.047 0.000 1.181 368 A CA 1.915 53.918 52.037 -0.056 0.000 0.627 368 A CB -0.872 18.102 19.000 -0.043 0.000 0.818 368 A HN 0.485 nan 8.150 nan 0.000 0.445 369 D N -0.646 119.736 120.400 -0.030 0.000 2.117 369 D HA -0.096 4.540 4.640 -0.006 0.000 0.198 369 D C 1.843 178.120 176.300 -0.038 0.000 0.982 369 D CA 1.134 55.128 54.000 -0.010 0.000 0.828 369 D CB -0.406 40.399 40.800 0.009 0.000 0.967 369 D HN 0.336 nan 8.370 nan 0.000 0.464 370 L N 0.977 122.164 121.223 -0.061 0.000 2.056 370 L HA -0.032 4.304 4.340 -0.006 0.000 0.207 370 L C 2.110 178.911 176.870 -0.115 0.000 1.078 370 L CA 1.659 56.444 54.840 -0.092 0.000 0.749 370 L CB -0.853 41.157 42.059 -0.082 0.000 0.901 370 L HN -0.032 nan 8.230 nan 0.000 0.433 371 A N -0.708 122.046 122.820 -0.111 0.000 1.877 371 A HA -0.287 4.029 4.320 -0.006 0.000 0.216 371 A C 2.332 179.876 177.584 -0.068 0.000 1.186 371 A CA 1.858 53.819 52.037 -0.126 0.000 0.620 371 A CB -0.814 18.097 19.000 -0.148 0.000 0.822 371 A HN 0.628 nan 8.150 nan 0.000 0.443 372 E N -0.003 120.161 120.200 -0.060 0.000 2.077 372 E HA -0.274 4.073 4.350 -0.006 0.000 0.193 372 E C 2.063 178.657 176.600 -0.011 0.000 0.989 372 E CA 1.652 58.048 56.400 -0.006 0.000 0.800 372 E CB -0.169 29.538 29.700 0.010 0.000 0.746 372 E HN 0.656 nan 8.360 nan 0.000 0.452 373 K N 0.450 120.748 120.400 -0.169 0.000 2.026 373 K HA -0.151 4.166 4.320 -0.006 0.000 0.208 373 K C 2.259 178.575 176.600 -0.474 0.000 1.048 373 K CA 1.435 57.370 56.287 -0.585 0.000 0.929 373 K CB -0.160 31.982 32.500 -0.597 0.000 0.713 373 K HN 0.190 nan 8.250 nan 0.000 0.439 374 L N 0.114 121.193 121.223 -0.241 0.000 2.056 374 L HA -0.118 4.218 4.340 -0.006 0.000 0.207 374 L C 2.476 179.314 176.870 -0.053 0.000 1.078 374 L CA 1.080 55.831 54.840 -0.148 0.000 0.749 374 L CB -0.499 41.499 42.059 -0.100 0.000 0.901 374 L HN 0.209 nan 8.230 nan 0.000 0.433 375 F N 1.089 120.964 119.950 -0.126 0.000 2.095 375 F HA -0.254 4.269 4.527 -0.006 0.000 0.298 375 F C 2.508 178.284 175.800 -0.040 0.000 1.104 375 F CA 1.762 59.732 58.000 -0.049 0.000 1.232 375 F CB -0.025 38.953 39.000 -0.038 0.000 0.987 375 F HN -0.139 nan 8.300 nan 0.000 0.475 376 K N 0.048 120.530 120.400 0.136 0.000 2.116 376 K HA -0.059 4.257 4.320 -0.006 0.000 0.203 376 K C 2.102 178.664 176.600 -0.063 0.000 1.052 376 K CA 1.265 57.605 56.287 0.088 0.000 0.952 376 K CB -0.304 32.341 32.500 0.241 0.000 0.729 376 K HN 0.321 nan 8.250 nan 0.000 0.446 377 L N 1.275 122.369 121.223 -0.214 0.000 2.079 377 L HA -0.204 4.133 4.340 -0.006 0.000 0.210 377 L C 2.507 179.201 176.870 -0.294 0.000 1.081 377 L CA 1.475 56.053 54.840 -0.436 0.000 0.752 377 L CB -0.527 41.084 42.059 -0.748 0.000 0.896 377 L HN 0.269 nan 8.230 nan 0.000 0.433 378 S N -0.571 115.041 115.700 -0.147 0.000 2.507 378 S HA -0.124 4.343 4.470 -0.006 0.000 0.235 378 S C 1.806 176.374 174.600 -0.052 0.000 0.988 378 S CA 0.583 58.766 58.200 -0.028 0.000 0.944 378 S CB -0.179 62.998 63.200 -0.038 0.000 0.762 378 S HN 0.429 nan 8.310 nan 0.000 0.526 379 R N 0.017 120.454 120.500 -0.105 0.000 2.437 379 R HA 0.334 4.670 4.340 -0.006 0.000 0.257 379 R C 1.223 177.521 176.300 -0.004 0.000 0.927 379 R CA 0.351 56.408 56.100 -0.072 0.000 1.078 379 R CB 0.359 30.575 30.300 -0.140 0.000 1.161 379 R HN 0.480 nan 8.270 nan 0.000 0.529 380 G N 1.963 110.761 108.800 -0.002 0.000 2.176 380 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.252 380 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.252 380 G C 0.446 175.365 174.900 0.031 0.000 1.024 380 G CA 0.043 45.159 45.100 0.026 0.000 0.755 380 G HN 0.214 nan 8.290 nan 0.000 0.507 381 R N -1.036 119.488 120.500 0.040 0.000 2.629 381 R HA 0.164 4.500 4.340 -0.006 0.000 0.408 381 R C -0.193 176.181 176.300 0.123 0.000 1.057 381 R CA -0.558 55.587 56.100 0.074 0.000 1.119 381 R CB 0.353 30.705 30.300 0.086 0.000 1.403 381 R HN 0.427 nan 8.270 nan 0.000 0.576 382 Y N 1.570 121.842 120.300 -0.045 0.000 2.595 382 Y HA 0.449 4.995 4.550 -0.006 0.000 0.347 382 Y C 0.350 176.247 175.900 -0.005 0.000 1.025 382 Y CA -1.126 56.954 58.100 -0.033 0.000 1.295 382 Y CB 0.669 39.071 38.460 -0.096 0.000 1.147 382 Y HN 0.127 nan 8.280 nan 0.000 0.515 383 G N 7.434 116.106 108.800 -0.214 0.000 2.338 383 G HA2 0.448 4.404 3.960 -0.006 0.000 0.295 383 G HA3 0.448 4.404 3.960 -0.006 0.000 0.295 383 G C -1.024 173.744 174.900 -0.219 0.000 1.132 383 G CA -0.578 44.438 45.100 -0.139 0.000 0.922 383 G HN 0.658 nan 8.290 nan 0.000 0.427 384 L N 4.582 125.641 121.223 -0.273 0.000 2.334 384 L HA 0.462 4.798 4.340 -0.006 0.000 0.276 384 L C -1.803 174.743 176.870 -0.539 0.000 1.014 384 L CA -2.166 52.446 54.840 -0.379 0.000 0.815 384 L CB 2.942 44.787 42.059 -0.357 0.000 1.268 384 L HN 0.376 nan 8.230 nan 0.000 0.428 385 P HA 0.161 nan 4.420 nan 0.000 0.274 385 P C -0.965 175.997 177.300 -0.564 0.000 1.237 385 P CA -0.552 61.870 63.100 -1.131 0.000 0.793 385 P CB 0.946 31.955 31.700 -1.153 0.000 0.977 386 L N 1.409 122.386 121.223 -0.410 0.000 2.349 386 L HA 0.122 4.459 4.340 -0.006 0.000 0.275 386 L C 1.732 178.475 176.870 -0.212 0.000 1.115 386 L CA 0.760 55.432 54.840 -0.281 0.000 0.820 386 L CB 0.244 42.204 42.059 -0.165 0.000 1.135 386 L HN 0.364 nan 8.230 nan 0.000 0.445 387 S N 0.313 115.911 115.700 -0.169 0.000 2.371 387 S HA -0.019 4.448 4.470 -0.006 0.000 0.221 387 S C 0.552 175.108 174.600 -0.073 0.000 1.036 387 S CA 0.475 58.606 58.200 -0.115 0.000 0.965 387 S CB -0.116 63.029 63.200 -0.091 0.000 0.845 387 S HN 0.733 nan 8.310 nan 0.000 0.475 388 S N 1.436 117.103 115.700 -0.055 0.000 3.232 388 S HA -0.147 4.320 4.470 -0.006 0.000 0.706 388 S C -0.241 174.337 174.600 -0.037 0.000 0.765 388 S CA -0.043 58.137 58.200 -0.035 0.000 1.402 388 S CB -0.492 62.691 63.200 -0.027 0.000 1.062 388 S HN 0.483 nan 8.310 nan 0.000 0.744 389 R N 4.576 125.054 120.500 -0.037 0.000 2.674 389 R HA 0.627 4.963 4.340 -0.006 0.000 0.266 389 R C -1.726 174.535 176.300 -0.065 0.000 1.016 389 R CA -1.711 54.364 56.100 -0.041 0.000 1.062 389 R CB 0.254 30.535 30.300 -0.031 0.000 1.142 389 R HN 0.490 nan 8.270 nan 0.000 0.517 390 P HA 0.018 nan 4.420 nan 0.000 0.274 390 P C 0.877 178.078 177.300 -0.165 0.000 1.260 390 P CA -0.340 62.699 63.100 -0.101 0.000 0.793 390 P CB 0.572 32.230 31.700 -0.071 0.000 1.048 391 V N -0.497 119.271 119.914 -0.244 0.000 2.392 391 V HA -0.112 4.005 4.120 -0.006 0.000 0.249 391 V C 1.399 177.342 176.094 -0.252 0.000 1.059 391 V CA 1.641 63.714 62.300 -0.379 0.000 1.051 391 V CB -0.355 31.186 31.823 -0.470 0.000 0.658 391 V HN 0.471 nan 8.190 nan 0.000 0.455 392 V N -1.731 118.040 119.914 -0.238 0.000 3.147 392 V HA 0.498 4.615 4.120 -0.006 0.000 0.299 392 V C 0.042 176.027 176.094 -0.182 0.000 1.302 392 V CA -0.448 61.706 62.300 -0.245 0.000 1.015 392 V CB 2.364 33.919 31.823 -0.446 0.000 1.086 392 V HN 0.160 nan 8.190 nan 0.000 0.437 393 K N 2.324 122.692 120.400 -0.053 0.000 2.380 393 K HA 0.512 4.829 4.320 -0.006 0.000 0.200 393 K C 0.263 177.018 176.600 0.258 0.000 1.201 393 K CA 1.078 57.417 56.287 0.088 0.000 0.916 393 K CB 0.635 33.176 32.500 0.069 0.000 1.187 393 K HN 0.989 nan 8.250 nan 0.000 0.498 394 S N -0.895 114.940 115.700 0.226 0.000 2.607 394 S HA 0.627 5.093 4.470 -0.006 0.000 0.273 394 S C -1.101 173.668 174.600 0.282 0.000 1.148 394 S CA -0.933 57.462 58.200 0.324 0.000 0.833 394 S CB 1.427 64.740 63.200 0.187 0.000 1.130 394 S HN 0.051 nan 8.310 nan 0.000 0.470 395 M N 2.754 122.541 119.600 0.312 0.000 2.238 395 M HA 0.480 4.956 4.480 -0.006 0.000 0.278 395 M C -1.820 174.563 176.300 0.138 0.000 1.040 395 M CA -0.391 55.048 55.300 0.231 0.000 0.969 395 M CB 2.082 34.892 32.600 0.350 0.000 1.694 395 M HN 0.973 nan 8.290 nan 0.000 0.472 396 M N 2.961 122.606 119.600 0.075 0.000 2.465 396 M HA 0.567 5.043 4.480 -0.006 0.000 0.316 396 M C -1.545 174.714 176.300 -0.070 0.000 1.121 396 M CA -0.189 55.110 55.300 -0.002 0.000 0.934 396 M CB 2.251 34.851 32.600 -0.000 0.000 1.692 396 M HN 0.644 nan 8.290 nan 0.000 0.444 397 S N 3.531 119.096 115.700 -0.226 0.000 2.605 397 S HA 0.566 5.032 4.470 -0.006 0.000 0.308 397 S C -1.453 172.648 174.600 -0.831 0.000 1.113 397 S CA -0.669 57.273 58.200 -0.430 0.000 1.049 397 S CB 1.002 63.951 63.200 -0.417 0.000 1.001 397 S HN 0.863 nan 8.310 nan 0.000 0.480 398 N N 2.610 120.998 118.700 -0.520 0.000 2.225 398 N HA 0.624 5.361 4.740 -0.006 0.000 0.298 398 N C -1.634 173.801 175.510 -0.125 0.000 1.076 398 N CA -0.608 52.230 53.050 -0.355 0.000 0.792 398 N CB 1.402 39.810 38.487 -0.132 0.000 1.498 398 N HN 0.398 nan 8.380 nan 0.000 0.474 399 K N 1.980 122.362 120.400 -0.029 0.000 2.613 399 K HA 0.453 4.769 4.320 -0.006 0.000 0.248 399 K C -1.626 174.901 176.600 -0.122 0.000 0.959 399 K CA -0.557 55.697 56.287 -0.056 0.000 0.855 399 K CB 0.367 32.720 32.500 -0.246 0.000 1.143 399 K HN 0.587 nan 8.250 nan 0.000 0.437 400 N N 3.180 121.836 118.700 -0.074 0.000 2.497 400 N HA 0.276 5.013 4.740 -0.006 0.000 0.268 400 N C -0.927 174.472 175.510 -0.186 0.000 1.171 400 N CA 0.030 53.027 53.050 -0.088 0.000 0.948 400 N CB 0.499 38.975 38.487 -0.017 0.000 1.069 400 N HN 0.427 nan 8.380 nan 0.000 0.460 401 L N 1.373 122.491 121.223 -0.175 0.000 2.322 401 L HA 0.744 5.080 4.340 -0.006 0.000 0.281 401 L C 0.810 177.604 176.870 -0.127 0.000 1.014 401 L CA -0.775 53.945 54.840 -0.199 0.000 0.815 401 L CB 1.254 43.198 42.059 -0.191 0.000 1.247 401 L HN 0.512 nan 8.230 nan 0.000 0.421 402 R N 1.890 122.320 120.500 -0.117 0.000 2.604 402 R HA 0.843 5.180 4.340 -0.006 0.000 0.287 402 R C 0.663 176.940 176.300 -0.039 0.000 0.970 402 R CA -0.015 56.039 56.100 -0.076 0.000 0.946 402 R CB 0.867 31.107 30.300 -0.101 0.000 1.127 402 R HN 0.988 nan 8.270 nan 0.000 0.473 403 G N 1.197 109.983 108.800 -0.023 0.000 2.611 403 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.301 403 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.301 403 G C 0.613 175.512 174.900 -0.001 0.000 1.233 403 G CA 0.890 45.985 45.100 -0.008 0.000 0.993 403 G HN 0.789 nan 8.290 nan 0.000 0.553 404 K N 1.149 121.555 120.400 0.010 0.000 2.498 404 K HA 0.358 4.674 4.320 -0.006 0.000 0.207 404 K C 2.154 178.777 176.600 0.039 0.000 1.033 404 K CA 0.730 57.029 56.287 0.019 0.000 1.138 404 K CB 0.382 32.889 32.500 0.011 0.000 0.860 404 K HN 0.534 nan 8.250 nan 0.000 0.490 405 S N -0.654 115.082 115.700 0.060 0.000 2.547 405 S HA -0.100 4.366 4.470 -0.006 0.000 0.235 405 S C 0.930 175.672 174.600 0.236 0.000 0.980 405 S CA 0.008 58.292 58.200 0.140 0.000 0.941 405 S CB -0.197 63.111 63.200 0.180 0.000 0.763 405 S HN 0.341 nan 8.310 nan 0.000 0.532 406 C N 2.021 121.411 119.300 0.149 0.000 3.164 406 C HA 0.574 5.030 4.460 -0.006 0.000 0.250 406 C C 0.502 175.555 174.990 0.105 0.000 1.151 406 C CA -0.810 58.307 59.018 0.165 0.000 1.449 406 C CB -0.760 27.083 27.740 0.171 0.000 1.825 406 C HN 0.528 nan 8.230 nan 0.000 0.478 407 N N 1.684 120.377 118.700 -0.012 0.000 2.203 407 N HA 0.215 4.951 4.740 -0.006 0.000 0.207 407 N C 0.159 175.387 175.510 -0.470 0.000 1.130 407 N CA 0.672 53.665 53.050 -0.095 0.000 0.861 407 N CB 0.539 38.996 38.487 -0.051 0.000 1.005 407 N HN 0.846 nan 8.380 nan 0.000 0.507 408 S N -1.917 113.366 115.700 -0.695 0.000 2.636 408 S HA 0.213 4.679 4.470 -0.006 0.000 0.266 408 S C 0.522 174.769 174.600 -0.588 0.000 1.147 408 S CA -0.713 56.898 58.200 -0.982 0.000 0.815 408 S CB -0.047 62.897 63.200 -0.427 0.000 1.119 408 S HN -0.137 nan 8.310 nan 0.000 0.470 409 I N 1.812 122.188 120.570 -0.324 0.000 2.335 409 I HA -0.087 4.079 4.170 -0.006 0.000 0.251 409 I C 2.373 178.468 176.117 -0.036 0.000 1.129 409 I CA 2.049 63.342 61.300 -0.012 0.000 1.402 409 I CB -0.269 37.758 38.000 0.046 0.000 1.069 409 I HN 0.739 nan 8.210 nan 0.000 0.424 410 V N -0.951 118.908 119.914 -0.092 0.000 2.453 410 V HA -0.195 3.921 4.120 -0.006 0.000 0.247 410 V C 2.037 178.081 176.094 -0.083 0.000 1.048 410 V CA 2.168 64.421 62.300 -0.080 0.000 1.049 410 V CB -0.803 30.968 31.823 -0.087 0.000 0.672 410 V HN 0.318 nan 8.190 nan 0.000 0.457 411 D N 0.189 120.541 120.400 -0.080 0.000 2.117 411 D HA -0.135 4.501 4.640 -0.006 0.000 0.197 411 D C 2.279 178.618 176.300 0.065 0.000 0.987 411 D CA 1.906 55.883 54.000 -0.038 0.000 0.829 411 D CB -0.619 40.191 40.800 0.017 0.000 0.961 411 D HN 0.600 nan 8.370 nan 0.000 0.460 412 C N 0.722 120.087 119.300 0.109 0.000 2.398 412 C HA -0.124 4.332 4.460 -0.006 0.000 0.276 412 C C 2.871 177.900 174.990 0.065 0.000 1.222 412 C CA 0.230 59.344 59.018 0.160 0.000 1.746 412 C CB -1.030 26.820 27.740 0.183 0.000 2.039 412 C HN 0.345 nan 8.230 nan 0.000 0.470 413 I N 0.636 121.207 120.570 0.002 0.000 2.439 413 I HA -0.149 4.018 4.170 -0.006 0.000 0.251 413 I C 2.472 178.518 176.117 -0.119 0.000 1.139 413 I CA 1.179 62.451 61.300 -0.047 0.000 1.438 413 I CB -0.417 37.557 38.000 -0.043 0.000 1.085 413 I HN 0.269 nan 8.210 nan 0.000 0.427 414 S N -0.001 115.596 115.700 -0.173 0.000 2.368 414 S HA -0.200 4.266 4.470 -0.006 0.000 0.225 414 S C 1.611 175.964 174.600 -0.412 0.000 1.030 414 S CA 1.476 59.492 58.200 -0.308 0.000 0.999 414 S CB -0.357 62.599 63.200 -0.407 0.000 0.844 414 S HN 0.473 nan 8.310 nan 0.000 0.459 415 W N 1.677 122.798 121.300 -0.298 0.000 2.409 415 W HA 0.103 4.761 4.660 -0.003 0.000 0.299 415 W C 1.943 177.899 176.519 -0.938 0.000 1.203 415 W CA 0.130 57.140 57.345 -0.559 0.000 1.298 415 W CB -0.458 28.689 29.460 -0.521 0.000 1.127 415 W HN 0.206 nan 8.180 nan 0.000 0.528 416 L N 0.242 121.219 121.223 -0.410 0.000 2.079 416 L HA -0.236 4.100 4.340 -0.006 0.000 0.210 416 L C 2.169 178.934 176.870 -0.175 0.000 1.081 416 L CA 1.422 56.082 54.840 -0.299 0.000 0.752 416 L CB -0.825 41.195 42.059 -0.065 0.000 0.896 416 L HN 0.097 nan 8.230 nan 0.000 0.433 417 E N -0.351 119.747 120.200 -0.169 0.000 2.110 417 E HA -0.187 4.159 4.350 -0.006 0.000 0.193 417 E C 2.259 178.804 176.600 -0.092 0.000 0.988 417 E CA 1.314 57.650 56.400 -0.107 0.000 0.804 417 E CB -0.042 29.589 29.700 -0.115 0.000 0.745 417 E HN 0.301 nan 8.360 nan 0.000 0.458 418 V N 1.037 120.857 119.914 -0.156 0.000 2.295 418 V HA -0.249 3.867 4.120 -0.006 0.000 0.246 418 V C 2.036 178.108 176.094 -0.036 0.000 1.049 418 V CA 1.577 63.804 62.300 -0.122 0.000 1.024 418 V CB -0.598 31.187 31.823 -0.064 0.000 0.648 418 V HN 0.179 nan 8.190 nan 0.000 0.447 419 F N 0.191 120.109 119.950 -0.053 0.000 2.091 419 F HA -0.206 4.317 4.527 -0.006 0.000 0.299 419 F C 2.658 178.438 175.800 -0.034 0.000 1.103 419 F CA 1.081 59.052 58.000 -0.048 0.000 1.228 419 F CB -1.900 37.117 39.000 0.028 0.000 0.984 419 F HN 0.194 nan 8.300 nan 0.000 0.477 420 C N 0.053 119.460 119.300 0.178 0.000 2.440 420 C HA -0.036 4.420 4.460 -0.006 0.000 0.278 420 C C 3.134 178.188 174.990 0.106 0.000 1.295 420 C CA 0.769 59.861 59.018 0.122 0.000 1.738 420 C CB -1.577 26.209 27.740 0.078 0.000 1.987 420 C HN 0.510 nan 8.230 nan 0.000 0.492 421 A N 0.546 123.412 122.820 0.077 0.000 1.902 421 A HA -0.254 4.062 4.320 -0.006 0.000 0.217 421 A C 2.124 179.803 177.584 0.159 0.000 1.181 421 A CA 2.066 54.171 52.037 0.113 0.000 0.623 421 A CB -0.676 18.394 19.000 0.116 0.000 0.818 421 A HN 0.732 nan 8.150 nan 0.000 0.443 422 E N -0.088 120.141 120.200 0.049 0.000 2.028 422 E HA -0.157 4.189 4.350 -0.006 0.000 0.191 422 E C 1.952 178.677 176.600 0.207 0.000 0.988 422 E CA 1.180 57.656 56.400 0.127 0.000 0.799 422 E CB -0.265 29.320 29.700 -0.192 0.000 0.755 422 E HN 0.597 nan 8.360 nan 0.000 0.447 423 L N 0.522 121.839 121.223 0.157 0.000 2.046 423 L HA -0.166 4.170 4.340 -0.006 0.000 0.208 423 L C 2.700 179.693 176.870 0.203 0.000 1.077 423 L CA 1.629 56.578 54.840 0.181 0.000 0.747 423 L CB -0.592 41.566 42.059 0.164 0.000 0.896 423 L HN 0.226 nan 8.230 nan 0.000 0.432 424 T N -1.146 113.520 114.554 0.186 0.000 2.788 424 T HA -0.147 4.199 4.350 -0.006 0.000 0.268 424 T C 2.171 176.982 174.700 0.185 0.000 1.044 424 T CA 1.572 63.781 62.100 0.181 0.000 1.139 424 T CB -0.074 68.885 68.868 0.152 0.000 0.867 424 T HN 0.250 nan 8.240 nan 0.000 0.454 425 S N 0.893 116.718 115.700 0.209 0.000 2.383 425 S HA -0.031 4.435 4.470 -0.006 0.000 0.227 425 S C 2.183 176.913 174.600 0.217 0.000 1.026 425 S CA 0.850 59.180 58.200 0.218 0.000 0.981 425 S CB -0.139 63.235 63.200 0.291 0.000 0.818 425 S HN 0.442 nan 8.310 nan 0.000 0.472 426 R N 0.523 121.161 120.500 0.230 0.000 2.075 426 R HA 0.044 4.380 4.340 -0.006 0.000 0.232 426 R C 2.183 178.583 176.300 0.167 0.000 1.126 426 R CA 1.258 57.477 56.100 0.198 0.000 0.963 426 R CB -0.463 29.951 30.300 0.189 0.000 0.858 426 R HN 0.384 nan 8.270 nan 0.000 0.435 427 I N 0.702 121.383 120.570 0.185 0.000 2.179 427 I HA -0.321 3.845 4.170 -0.006 0.000 0.242 427 I C 2.824 179.034 176.117 0.154 0.000 1.088 427 I CA 1.354 62.762 61.300 0.181 0.000 1.357 427 I CB -0.307 37.843 38.000 0.249 0.000 1.051 427 I HN 0.261 nan 8.210 nan 0.000 0.409 428 Q N 0.890 120.780 119.800 0.151 0.000 2.096 428 Q HA -0.266 4.070 4.340 -0.006 0.000 0.204 428 Q C 1.707 177.769 176.000 0.102 0.000 0.982 428 Q CA 2.073 57.950 55.803 0.123 0.000 0.850 428 Q CB 0.029 28.833 28.738 0.109 0.000 0.901 428 Q HN 0.440 nan 8.270 nan 0.000 0.422 429 D N 0.424 120.888 120.400 0.108 0.000 2.117 429 D HA -0.160 4.476 4.640 -0.006 0.000 0.197 429 D C 1.994 178.335 176.300 0.069 0.000 0.987 429 D CA 1.002 55.052 54.000 0.083 0.000 0.829 429 D CB -0.220 40.644 40.800 0.105 0.000 0.961 429 D HN 0.326 nan 8.370 nan 0.000 0.460 430 L N 0.790 122.080 121.223 0.113 0.000 2.046 430 L HA -0.155 4.181 4.340 -0.006 0.000 0.208 430 L C 2.372 179.347 176.870 0.175 0.000 1.077 430 L CA 1.167 56.114 54.840 0.178 0.000 0.747 430 L CB -0.408 41.750 42.059 0.165 0.000 0.896 430 L HN 0.037 nan 8.230 nan 0.000 0.432 431 E N -0.363 119.913 120.200 0.127 0.000 2.085 431 E HA -0.244 4.102 4.350 -0.006 0.000 0.194 431 E C 2.279 178.929 176.600 0.083 0.000 0.994 431 E CA 1.083 57.552 56.400 0.115 0.000 0.801 431 E CB -0.007 29.761 29.700 0.112 0.000 0.743 431 E HN 0.472 nan 8.360 nan 0.000 0.453 432 Q N 0.445 120.276 119.800 0.051 0.000 2.123 432 Q HA -0.140 4.197 4.340 -0.006 0.000 0.199 432 Q C 1.850 177.830 176.000 -0.034 0.000 0.966 432 Q CA 1.121 56.934 55.803 0.015 0.000 0.845 432 Q CB -0.263 28.480 28.738 0.007 0.000 0.907 432 Q HN 0.378 nan 8.270 nan 0.000 0.439 433 E N -0.620 119.519 120.200 -0.102 0.000 2.107 433 E HA -0.114 4.232 4.350 -0.006 0.000 0.191 433 E C 0.707 177.086 176.600 -0.368 0.000 0.982 433 E CA 0.647 56.867 56.400 -0.301 0.000 0.809 433 E CB 0.175 29.569 29.700 -0.510 0.000 0.756 433 E HN 0.420 nan 8.360 nan 0.000 0.459 434 Y N -0.635 119.680 120.300 0.026 0.000 2.467 434 Y HA 0.196 4.743 4.550 -0.006 0.000 0.250 434 Y C 0.282 176.196 175.900 0.024 0.000 1.155 434 Y CA -0.201 57.913 58.100 0.023 0.000 1.249 434 Y CB 0.664 39.134 38.460 0.016 0.000 1.146 434 Y HN -0.023 nan 8.280 nan 0.000 0.524 435 N N 1.552 120.331 118.700 0.132 0.000 2.727 435 N HA -0.188 4.548 4.740 -0.006 0.000 0.251 435 N C -1.384 174.186 175.510 0.101 0.000 1.040 435 N CA 0.505 53.612 53.050 0.095 0.000 0.712 435 N CB -0.623 37.910 38.487 0.075 0.000 0.912 435 N HN 0.142 nan 8.380 nan 0.000 0.545 436 K N 0.349 120.815 120.400 0.110 0.000 2.433 436 K HA 0.549 4.865 4.320 -0.006 0.000 0.252 436 K C 0.150 176.801 176.600 0.085 0.000 1.015 436 K CA -0.739 55.601 56.287 0.088 0.000 0.860 436 K CB 1.348 33.896 32.500 0.079 0.000 1.359 436 K HN 0.186 nan 8.250 nan 0.000 0.452 437 I N 1.331 121.943 120.570 0.069 0.000 2.336 437 I HA 0.265 4.431 4.170 -0.006 0.000 0.292 437 I C -0.407 175.738 176.117 0.045 0.000 0.991 437 I CA -1.136 60.208 61.300 0.074 0.000 1.227 437 I CB 1.577 39.617 38.000 0.067 0.000 1.366 437 I HN -0.018 nan 8.210 nan 0.000 0.466 438 V N 7.856 127.815 119.914 0.075 0.000 2.350 438 V HA 0.430 4.546 4.120 -0.006 0.000 0.285 438 V C -0.066 176.121 176.094 0.155 0.000 1.014 438 V CA -0.323 62.039 62.300 0.103 0.000 0.831 438 V CB 1.469 33.342 31.823 0.082 0.000 1.000 438 V HN 0.504 nan 8.190 nan 0.000 0.433 439 I N 7.245 127.870 120.570 0.091 0.000 2.390 439 I HA 0.374 4.541 4.170 -0.006 0.000 0.283 439 I C -2.516 173.598 176.117 -0.005 0.000 1.016 439 I CA -2.105 59.108 61.300 -0.145 0.000 1.151 439 I CB 2.274 39.961 38.000 -0.522 0.000 1.293 439 I HN 0.381 nan 8.210 nan 0.000 0.458 440 P HA 0.155 nan 4.420 nan 0.000 0.267 440 P C -0.034 177.160 177.300 -0.177 0.000 1.205 440 P CA -0.163 62.719 63.100 -0.364 0.000 0.765 440 P CB 0.943 32.498 31.700 -0.241 0.000 0.828 441 R N 0.575 120.955 120.500 -0.201 0.000 2.225 441 R HA 0.285 4.621 4.340 -0.006 0.000 0.194 441 R C 0.157 176.426 176.300 -0.051 0.000 0.949 441 R CA 0.948 57.000 56.100 -0.079 0.000 1.088 441 R CB -0.095 30.175 30.300 -0.050 0.000 1.106 441 R HN 0.391 nan 8.270 nan 0.000 0.566 442 T N -0.085 114.418 114.554 -0.086 0.000 2.916 442 T HA 0.618 4.965 4.350 -0.006 0.000 0.298 442 T C -1.242 173.444 174.700 -0.024 0.000 1.031 442 T CA -0.524 61.566 62.100 -0.016 0.000 0.993 442 T CB 2.682 71.554 68.868 0.007 0.000 1.045 442 T HN -0.273 nan 8.240 nan 0.000 0.454 443 V N 1.947 121.900 119.914 0.064 0.000 2.735 443 V HA 0.808 4.925 4.120 -0.006 0.000 0.310 443 V C -0.364 175.868 176.094 0.230 0.000 1.061 443 V CA -0.711 61.645 62.300 0.094 0.000 0.913 443 V CB 2.212 34.062 31.823 0.045 0.000 1.005 443 V HN 0.886 nan 8.190 nan 0.000 0.428 444 S N 4.555 120.365 115.700 0.183 0.000 2.532 444 S HA 0.702 5.169 4.470 -0.006 0.000 0.299 444 S C -1.059 173.666 174.600 0.208 0.000 1.105 444 S CA -0.600 57.716 58.200 0.194 0.000 1.018 444 S CB 0.820 64.080 63.200 0.100 0.000 1.021 444 S HN 0.479 nan 8.310 nan 0.000 0.483 445 I N 3.609 124.340 120.570 0.269 0.000 2.359 445 I HA 0.461 4.628 4.170 -0.006 0.000 0.294 445 I C 0.278 176.485 176.117 0.149 0.000 0.987 445 I CA -0.325 61.116 61.300 0.235 0.000 1.225 445 I CB 1.436 39.632 38.000 0.327 0.000 1.366 445 I HN 0.620 nan 8.210 nan 0.000 0.466 446 S N 7.031 122.805 115.700 0.123 0.000 2.538 446 S HA 0.879 5.345 4.470 -0.006 0.000 0.288 446 S C -0.921 173.733 174.600 0.091 0.000 1.108 446 S CA -0.497 57.758 58.200 0.093 0.000 0.971 446 S CB 1.338 64.575 63.200 0.062 0.000 1.041 446 S HN 0.450 nan 8.310 nan 0.000 0.483 447 L N 1.532 122.805 121.223 0.083 0.000 2.469 447 L HA 0.787 5.123 4.340 -0.006 0.000 0.256 447 L C -1.351 175.529 176.870 0.017 0.000 1.006 447 L CA -0.787 54.074 54.840 0.035 0.000 0.832 447 L CB 1.632 43.692 42.059 0.001 0.000 1.421 447 L HN 0.484 nan 8.230 nan 0.000 0.410 448 K N 0.595 120.962 120.400 -0.054 0.000 2.345 448 K HA 0.630 4.947 4.320 -0.006 0.000 0.255 448 K C -0.447 176.011 176.600 -0.236 0.000 0.934 448 K CA -0.565 55.677 56.287 -0.075 0.000 0.801 448 K CB 2.250 34.736 32.500 -0.023 0.000 1.137 448 K HN 0.954 nan 8.250 nan 0.000 0.424 449 T N -1.597 112.800 114.554 -0.260 0.000 2.732 449 T HA 0.056 4.403 4.350 -0.006 0.000 0.287 449 T C 1.316 175.783 174.700 -0.389 0.000 0.993 449 T CA -0.391 61.471 62.100 -0.397 0.000 0.966 449 T CB 0.686 69.389 68.868 -0.274 0.000 1.047 449 T HN 0.731 nan 8.240 nan 0.000 0.527 450 K N 0.095 120.304 120.400 -0.319 0.000 2.211 450 K HA -0.122 4.195 4.320 -0.006 0.000 0.204 450 K C 1.857 178.261 176.600 -0.327 0.000 1.047 450 K CA 1.783 57.887 56.287 -0.305 0.000 0.935 450 K CB -0.475 31.943 32.500 -0.137 0.000 0.728 450 K HN 0.592 nan 8.250 nan 0.000 0.452 451 S N -0.939 114.654 115.700 -0.178 0.000 2.634 451 S HA 0.053 4.519 4.470 -0.006 0.000 0.221 451 S C -0.192 174.472 174.600 0.106 0.000 0.952 451 S CA -0.457 57.741 58.200 -0.003 0.000 0.930 451 S CB -0.720 62.507 63.200 0.046 0.000 0.780 451 S HN 0.484 nan 8.310 nan 0.000 0.498 452 Y N -0.117 120.177 120.300 -0.011 0.000 4.798 452 Y HA -0.233 4.313 4.550 -0.006 0.000 0.237 452 Y C 0.442 176.340 175.900 -0.003 0.000 1.017 452 Y CA 0.765 58.857 58.100 -0.012 0.000 2.010 452 Y CB -2.213 36.240 38.460 -0.011 0.000 1.582 452 Y HN 0.593 nan 8.280 nan 0.000 0.621 453 E N 1.014 121.267 120.200 0.087 0.000 2.344 453 E HA 0.394 4.740 4.350 -0.006 0.000 0.270 453 E C -0.291 176.353 176.600 0.074 0.000 1.021 453 E CA -0.265 56.174 56.400 0.065 0.000 0.887 453 E CB 0.742 30.489 29.700 0.080 0.000 0.997 453 E HN 0.107 nan 8.360 nan 0.000 0.429 454 V N 5.433 125.345 119.914 -0.004 0.000 2.498 454 V HA 0.156 4.273 4.120 -0.006 0.000 0.279 454 V C -0.785 175.268 176.094 -0.068 0.000 1.048 454 V CA -0.150 62.158 62.300 0.014 0.000 0.967 454 V CB 0.316 32.134 31.823 -0.007 0.000 0.988 454 V HN 0.561 nan 8.190 nan 0.000 0.473 455 Y N 4.175 124.465 120.300 -0.017 0.000 2.391 455 Y HA 0.701 5.247 4.550 -0.006 0.000 0.341 455 Y C 0.356 176.258 175.900 0.003 0.000 0.965 455 Y CA -0.744 57.359 58.100 0.006 0.000 1.067 455 Y CB 1.920 40.407 38.460 0.045 0.000 1.199 455 Y HN 0.497 nan 8.280 nan 0.000 0.450 456 R N 1.970 122.534 120.500 0.107 0.000 2.744 456 R HA 0.714 5.050 4.340 -0.006 0.000 0.279 456 R C -1.434 174.852 176.300 -0.024 0.000 0.977 456 R CA -1.403 54.724 56.100 0.044 0.000 0.906 456 R CB 2.598 32.899 30.300 0.003 0.000 1.197 456 R HN 0.510 nan 8.270 nan 0.000 0.463 457 K N 0.668 121.009 120.400 -0.097 0.000 2.550 457 K HA 0.373 4.689 4.320 -0.006 0.000 0.252 457 K C -1.645 174.708 176.600 -0.413 0.000 0.943 457 K CA -0.439 55.636 56.287 -0.353 0.000 0.806 457 K CB 1.860 34.014 32.500 -0.577 0.000 1.289 457 K HN 0.675 nan 8.250 nan 0.000 0.435 458 S N 1.389 116.869 115.700 -0.367 0.000 2.599 458 S HA 0.995 5.461 4.470 -0.006 0.000 0.287 458 S C -0.234 174.358 174.600 -0.012 0.000 1.105 458 S CA -0.296 57.858 58.200 -0.078 0.000 0.899 458 S CB 1.873 65.092 63.200 0.031 0.000 1.100 458 S HN 1.078 nan 8.310 nan 0.000 0.482 459 G N 0.204 109.205 108.800 0.336 0.000 2.342 459 G HA2 0.611 4.567 3.960 -0.006 0.000 0.297 459 G HA3 0.611 4.567 3.960 -0.006 0.000 0.297 459 G C -3.651 171.396 174.900 0.245 0.000 1.313 459 G CA -0.891 44.399 45.100 0.318 0.000 0.830 459 G HN 0.651 nan 8.290 nan 0.000 0.506 460 P HA 0.452 nan 4.420 nan 0.000 0.274 460 P C -0.478 176.850 177.300 0.046 0.000 1.231 460 P CA -0.410 62.740 63.100 0.084 0.000 0.790 460 P CB 1.749 33.489 31.700 0.067 0.000 0.951 461 V N 1.460 121.385 119.914 0.018 0.000 2.555 461 V HA 0.708 4.825 4.120 -0.006 0.000 0.302 461 V C -0.251 175.869 176.094 0.044 0.000 1.038 461 V CA -0.944 61.358 62.300 0.003 0.000 0.887 461 V CB 1.387 33.200 31.823 -0.015 0.000 0.991 461 V HN 0.762 nan 8.190 nan 0.000 0.434 462 A N 5.457 128.309 122.820 0.053 0.000 2.332 462 A HA 0.624 4.941 4.320 -0.006 0.000 0.258 462 A C -1.120 176.559 177.584 0.157 0.000 1.087 462 A CA -0.163 51.925 52.037 0.084 0.000 0.802 462 A CB 0.412 19.441 19.000 0.048 0.000 1.042 462 A HN 1.214 nan 8.150 nan 0.000 0.489 463 Y N -0.196 120.119 120.300 0.024 0.000 2.376 463 Y HA 0.584 5.130 4.550 -0.006 0.000 0.340 463 Y C -0.031 175.890 175.900 0.034 0.000 0.965 463 Y CA -0.784 57.342 58.100 0.043 0.000 1.078 463 Y CB 1.994 40.483 38.460 0.048 0.000 1.193 463 Y HN 0.605 nan 8.280 nan 0.000 0.452 464 K N 3.637 123.676 120.400 -0.601 0.000 2.589 464 K HA 0.504 4.820 4.320 -0.006 0.000 0.198 464 K C -0.395 175.911 176.600 -0.490 0.000 1.114 464 K CA 0.363 56.354 56.287 -0.493 0.000 1.070 464 K CB 1.015 33.304 32.500 -0.351 0.000 0.860 464 K HN 0.981 nan 8.250 nan 0.000 0.536 465 G N 0.644 108.810 108.800 -1.057 0.000 2.662 465 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.686 465 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.686 465 G C 0.224 175.100 174.900 -0.039 0.000 1.271 465 G CA -0.471 44.392 45.100 -0.395 0.000 0.816 465 G HN 0.050 nan 8.290 nan 0.000 0.608 466 I N 0.666 121.303 120.570 0.111 0.000 2.361 466 I HA -0.056 4.110 4.170 -0.006 0.000 0.251 466 I C 2.154 178.296 176.117 0.041 0.000 1.133 466 I CA 1.881 63.262 61.300 0.135 0.000 1.413 466 I CB -0.241 37.844 38.000 0.141 0.000 1.073 466 I HN 0.524 nan 8.210 nan 0.000 0.424 467 N N -0.204 118.467 118.700 -0.049 0.000 2.512 467 N HA -0.078 4.658 4.740 -0.006 0.000 0.183 467 N C 0.809 175.978 175.510 -0.568 0.000 1.073 467 N CA 1.010 53.875 53.050 -0.308 0.000 0.911 467 N CB -0.151 38.068 38.487 -0.447 0.000 0.964 467 N HN 0.396 nan 8.380 nan 0.000 0.447 468 F N -0.648 119.284 119.950 -0.030 0.000 2.729 468 F HA 0.262 4.787 4.527 -0.004 0.000 0.315 468 F C 1.957 177.780 175.800 0.039 0.000 1.102 468 F CA -0.466 57.519 58.000 -0.024 0.000 1.204 468 F CB 0.317 39.261 39.000 -0.093 0.000 1.052 468 F HN -0.180 nan 8.300 nan 0.000 0.551 469 Q N 0.604 120.506 119.800 0.171 0.000 2.046 469 Q HA -0.150 4.186 4.340 -0.006 0.000 0.200 469 Q C 2.450 178.551 176.000 0.167 0.000 0.975 469 Q CA 2.223 58.135 55.803 0.182 0.000 0.836 469 Q CB -0.439 28.417 28.738 0.196 0.000 0.896 469 Q HN 0.208 nan 8.270 nan 0.000 0.428 470 S N -1.169 114.619 115.700 0.146 0.000 2.368 470 S HA -0.234 4.232 4.470 -0.006 0.000 0.225 470 S C 1.846 176.525 174.600 0.131 0.000 1.030 470 S CA 1.573 59.849 58.200 0.126 0.000 0.999 470 S CB -0.510 62.753 63.200 0.105 0.000 0.844 470 S HN 0.721 nan 8.310 nan 0.000 0.459 471 H N 0.897 120.010 119.070 0.071 0.000 2.319 471 H HA -0.019 4.533 4.556 -0.007 0.000 0.299 471 H C 2.206 177.567 175.328 0.055 0.000 1.092 471 H CA 2.081 58.171 56.048 0.070 0.000 1.302 471 H CB -0.028 29.803 29.762 0.115 0.000 1.373 471 H HN 0.316 nan 8.280 nan 0.000 0.497 472 E N 0.380 120.714 120.200 0.224 0.000 2.110 472 E HA -0.141 4.205 4.350 -0.006 0.000 0.193 472 E C 2.530 179.150 176.600 0.032 0.000 0.988 472 E CA 0.840 57.315 56.400 0.124 0.000 0.804 472 E CB -0.235 29.544 29.700 0.132 0.000 0.745 472 E HN 0.549 nan 8.360 nan 0.000 0.458 473 L N 0.423 121.672 121.223 0.043 0.000 2.056 473 L HA -0.113 4.223 4.340 -0.006 0.000 0.207 473 L C 2.636 179.481 176.870 -0.040 0.000 1.078 473 L CA 0.673 55.517 54.840 0.007 0.000 0.749 473 L CB -0.325 41.765 42.059 0.053 0.000 0.901 473 L HN 0.128 nan 8.230 nan 0.000 0.433 474 L N -0.138 121.055 121.223 -0.050 0.000 2.056 474 L HA -0.226 4.110 4.340 -0.006 0.000 0.207 474 L C 2.633 179.420 176.870 -0.139 0.000 1.078 474 L CA 1.451 56.238 54.840 -0.089 0.000 0.749 474 L CB -0.175 41.815 42.059 -0.116 0.000 0.901 474 L HN 0.256 nan 8.230 nan 0.000 0.433 475 K N -0.797 119.496 120.400 -0.179 0.000 2.034 475 K HA -0.235 4.082 4.320 -0.006 0.000 0.214 475 K C 1.854 178.348 176.600 -0.178 0.000 1.051 475 K CA 1.948 58.137 56.287 -0.164 0.000 0.931 475 K CB -0.270 32.160 32.500 -0.117 0.000 0.715 475 K HN 0.198 nan 8.250 nan 0.000 0.446 476 V N 0.260 120.032 119.914 -0.236 0.000 2.379 476 V HA -0.138 3.979 4.120 -0.006 0.000 0.245 476 V C 2.317 178.079 176.094 -0.555 0.000 1.044 476 V CA 2.059 64.069 62.300 -0.483 0.000 1.036 476 V CB -0.824 30.674 31.823 -0.542 0.000 0.664 476 V HN 0.532 nan 8.190 nan 0.000 0.453 477 G N 0.169 108.806 108.800 -0.271 0.000 2.446 477 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.217 477 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.217 477 G C 1.586 176.473 174.900 -0.022 0.000 1.168 477 G CA 1.183 46.227 45.100 -0.092 0.000 0.771 477 G HN 0.487 nan 8.290 nan 0.000 0.551 478 I N 0.338 120.876 120.570 -0.053 0.000 2.252 478 I HA -0.108 4.058 4.170 -0.006 0.000 0.245 478 I C 2.682 178.816 176.117 0.027 0.000 1.102 478 I CA 1.379 62.674 61.300 -0.008 0.000 1.385 478 I CB -0.170 37.806 38.000 -0.039 0.000 1.064 478 I HN 0.167 nan 8.210 nan 0.000 0.414 479 K N 0.953 121.344 120.400 -0.014 0.000 2.009 479 K HA -0.205 4.111 4.320 -0.006 0.000 0.210 479 K C 2.205 178.957 176.600 0.254 0.000 1.049 479 K CA 1.783 58.111 56.287 0.068 0.000 0.929 479 K CB -0.117 32.386 32.500 0.004 0.000 0.714 479 K HN 0.046 nan 8.250 nan 0.000 0.440 480 F N 0.954 120.932 119.950 0.045 0.000 2.146 480 F HA -0.152 4.372 4.527 -0.006 0.000 0.298 480 F C 2.399 178.241 175.800 0.070 0.000 1.096 480 F CA 1.145 59.180 58.000 0.058 0.000 1.275 480 F CB -1.283 37.757 39.000 0.066 0.000 1.008 480 F HN -0.002 nan 8.300 nan 0.000 0.480 481 V N -1.422 118.651 119.914 0.265 0.000 2.427 481 V HA -0.208 3.908 4.120 -0.006 0.000 0.248 481 V C 2.189 178.375 176.094 0.153 0.000 1.051 481 V CA 2.156 64.575 62.300 0.199 0.000 1.048 481 V CB -1.897 30.034 31.823 0.180 0.000 0.666 481 V HN 0.427 nan 8.190 nan 0.000 0.456 482 T N -2.318 112.311 114.554 0.126 0.000 2.857 482 T HA -0.214 4.132 4.350 -0.006 0.000 0.266 482 T C 1.872 176.606 174.700 0.056 0.000 1.048 482 T CA 1.363 63.511 62.100 0.079 0.000 1.139 482 T CB -0.644 68.261 68.868 0.061 0.000 0.874 482 T HN 0.632 nan 8.240 nan 0.000 0.455 483 D N 1.541 121.997 120.400 0.093 0.000 2.104 483 D HA -0.110 4.527 4.640 -0.006 0.000 0.194 483 D C 2.084 178.403 176.300 0.032 0.000 0.994 483 D CA 1.095 55.136 54.000 0.068 0.000 0.830 483 D CB -0.155 40.705 40.800 0.100 0.000 0.959 483 D HN 0.425 nan 8.370 nan 0.000 0.452 484 L N 0.436 121.692 121.223 0.056 0.000 2.109 484 L HA -0.118 4.218 4.340 -0.006 0.000 0.207 484 L C 2.477 179.244 176.870 -0.172 0.000 1.086 484 L CA 0.801 55.662 54.840 0.035 0.000 0.760 484 L CB -0.498 41.634 42.059 0.123 0.000 0.910 484 L HN 0.029 nan 8.230 nan 0.000 0.437 485 D N 0.960 121.250 120.400 -0.184 0.000 2.123 485 D HA -0.203 4.433 4.640 -0.006 0.000 0.196 485 D C 2.189 178.235 176.300 -0.424 0.000 0.992 485 D CA 1.469 55.179 54.000 -0.483 0.000 0.833 485 D CB 0.040 40.750 40.800 -0.149 0.000 0.954 485 D HN 0.284 nan 8.370 nan 0.000 0.455 486 I N 0.237 120.691 120.570 -0.193 0.000 2.179 486 I HA -0.269 3.897 4.170 -0.006 0.000 0.242 486 I C 2.603 178.645 176.117 -0.126 0.000 1.088 486 I CA 0.948 62.169 61.300 -0.131 0.000 1.357 486 I CB -0.125 37.843 38.000 -0.053 0.000 1.051 486 I HN -0.106 nan 8.210 nan 0.000 0.409 487 K N 0.411 120.760 120.400 -0.085 0.000 2.209 487 K HA -0.068 4.248 4.320 -0.006 0.000 0.204 487 K C 1.854 178.470 176.600 0.026 0.000 1.048 487 K CA 1.035 57.338 56.287 0.027 0.000 0.940 487 K CB -1.095 31.503 32.500 0.164 0.000 0.729 487 K HN 0.688 nan 8.250 nan 0.000 0.451 488 G N 0.183 108.813 108.800 -0.283 0.000 2.985 488 G HA2 0.122 4.079 3.960 -0.006 0.000 0.209 488 G HA3 0.122 4.079 3.960 -0.006 0.000 0.209 488 G C 0.633 175.365 174.900 -0.279 0.000 1.165 488 G CA 0.286 45.166 45.100 -0.367 0.000 0.776 488 G HN 0.587 nan 8.290 nan 0.000 0.541 489 K N 0.790 121.062 120.400 -0.214 0.000 2.489 489 K HA 0.215 4.531 4.320 -0.006 0.000 0.278 489 K C 1.091 177.658 176.600 -0.056 0.000 1.000 489 K CA 0.266 56.473 56.287 -0.134 0.000 1.012 489 K CB -0.359 32.086 32.500 -0.092 0.000 0.903 489 K HN 0.268 nan 8.250 nan 0.000 0.485 490 N N -2.356 116.323 118.700 -0.036 0.000 2.863 490 N HA -0.158 4.579 4.740 -0.006 0.000 0.245 490 N C 0.021 175.542 175.510 0.018 0.000 1.001 490 N CA 1.994 55.042 53.050 -0.003 0.000 0.901 490 N CB -1.962 36.526 38.487 0.001 0.000 1.124 490 N HN 1.269 nan 8.380 nan 0.000 0.582 491 K N 0.025 120.440 120.400 0.025 0.000 2.295 491 K HA 0.764 5.080 4.320 -0.006 0.000 0.239 491 K C 0.265 176.915 176.600 0.083 0.000 0.991 491 K CA 0.045 56.374 56.287 0.070 0.000 0.845 491 K CB 1.257 33.833 32.500 0.127 0.000 1.197 491 K HN 0.322 nan 8.250 nan 0.000 0.441 492 S N 0.238 115.992 115.700 0.090 0.000 2.515 492 S HA 0.298 4.765 4.470 -0.006 0.000 0.285 492 S C 0.122 174.781 174.600 0.098 0.000 1.265 492 S CA 0.349 58.595 58.200 0.077 0.000 1.079 492 S CB -0.347 62.884 63.200 0.052 0.000 0.877 492 S HN 0.739 nan 8.310 nan 0.000 0.493 493 Y N 4.294 124.520 120.300 -0.123 0.000 2.984 493 Y HA 0.372 4.918 4.550 -0.006 0.000 0.129 493 Y C -0.614 175.110 175.900 -0.293 0.000 0.904 493 Y CA -0.521 57.404 58.100 -0.292 0.000 1.892 493 Y CB -0.008 38.184 38.460 -0.447 0.000 1.267 493 Y HN 0.693 nan 8.280 nan 0.000 0.255 494 Y N 3.895 124.283 120.300 0.146 0.000 2.397 494 Y HA 0.259 4.805 4.550 -0.006 0.000 0.335 494 Y C -2.000 173.892 175.900 -0.012 0.000 1.213 494 Y CA -2.016 56.102 58.100 0.030 0.000 1.391 494 Y CB -0.194 38.322 38.460 0.093 0.000 1.293 494 Y HN 0.096 nan 8.280 nan 0.000 0.557 495 P HA 0.151 nan 4.420 nan 0.000 0.278 495 P C -0.712 176.585 177.300 -0.005 0.000 1.238 495 P CA -0.297 62.885 63.100 0.138 0.000 0.794 495 P CB 0.915 32.651 31.700 0.059 0.000 0.955 496 L N 1.780 123.010 121.223 0.011 0.000 2.464 496 L HA 0.162 4.498 4.340 -0.006 0.000 0.264 496 L C 1.808 178.579 176.870 -0.164 0.000 1.199 496 L CA 0.148 54.893 54.840 -0.158 0.000 0.818 496 L CB 0.140 42.127 42.059 -0.121 0.000 1.102 496 L HN 0.504 nan 8.230 nan 0.000 0.473 497 T N -2.434 111.980 114.554 -0.233 0.000 3.001 497 T HA 0.153 4.499 4.350 -0.006 0.000 0.251 497 T C 0.267 174.896 174.700 -0.118 0.000 1.040 497 T CA -0.154 61.822 62.100 -0.206 0.000 0.985 497 T CB 0.316 68.955 68.868 -0.380 0.000 1.011 497 T HN 0.550 nan 8.240 nan 0.000 0.509 498 K N -0.012 120.323 120.400 -0.108 0.000 2.572 498 K HA 0.564 4.880 4.320 -0.006 0.000 0.263 498 K C -2.614 173.964 176.600 -0.036 0.000 0.932 498 K CA -0.924 55.325 56.287 -0.063 0.000 0.838 498 K CB 2.247 34.739 32.500 -0.013 0.000 1.366 498 K HN 0.102 nan 8.250 nan 0.000 0.425 499 L N 2.287 123.515 121.223 0.009 0.000 2.455 499 L HA 0.630 4.966 4.340 -0.006 0.000 0.264 499 L C -1.670 175.311 176.870 0.184 0.000 0.968 499 L CA 0.105 55.019 54.840 0.123 0.000 0.827 499 L CB 2.110 44.268 42.059 0.164 0.000 1.317 499 L HN 0.775 nan 8.230 nan 0.000 0.407 500 S N 4.377 120.164 115.700 0.145 0.000 2.556 500 S HA 0.786 5.253 4.470 -0.006 0.000 0.271 500 S C -0.977 173.643 174.600 0.033 0.000 1.135 500 S CA -0.806 57.353 58.200 -0.068 0.000 0.858 500 S CB 1.626 64.764 63.200 -0.103 0.000 1.114 500 S HN 0.854 nan 8.310 nan 0.000 0.468 501 M N 2.278 121.811 119.600 -0.112 0.000 2.321 501 M HA 0.580 5.057 4.480 -0.006 0.000 0.315 501 M C -1.684 174.606 176.300 -0.016 0.000 1.052 501 M CA -0.028 55.300 55.300 0.048 0.000 0.936 501 M CB 1.984 34.700 32.600 0.193 0.000 1.639 501 M HN 0.860 nan 8.290 nan 0.000 0.433 502 T N 5.797 120.375 114.554 0.040 0.000 2.879 502 T HA 0.508 4.854 4.350 -0.006 0.000 0.290 502 T C -0.370 174.354 174.700 0.041 0.000 0.993 502 T CA -0.480 61.644 62.100 0.040 0.000 0.975 502 T CB 1.104 69.998 68.868 0.044 0.000 0.981 502 T HN 0.603 nan 8.240 nan 0.000 0.439 503 I N 3.672 124.257 120.570 0.026 0.000 2.347 503 I HA 0.154 4.320 4.170 -0.006 0.000 0.294 503 I C 1.709 177.796 176.117 -0.049 0.000 1.090 503 I CA -0.225 61.015 61.300 -0.100 0.000 1.314 503 I CB 0.864 38.694 38.000 -0.283 0.000 1.423 503 I HN 0.815 nan 8.210 nan 0.000 0.503 504 T N 1.057 115.585 114.554 -0.043 0.000 3.044 504 T HA 0.212 4.558 4.350 -0.006 0.000 0.250 504 T C 0.664 175.390 174.700 0.042 0.000 1.081 504 T CA -0.013 62.108 62.100 0.035 0.000 1.040 504 T CB 0.047 68.941 68.868 0.042 0.000 0.962 504 T HN 0.469 nan 8.240 nan 0.000 0.506 505 N N 0.265 118.935 118.700 -0.050 0.000 2.369 505 N HA 0.491 5.227 4.740 -0.006 0.000 0.287 505 N C -2.058 173.377 175.510 -0.124 0.000 1.067 505 N CA -0.427 52.626 53.050 0.005 0.000 0.888 505 N CB 2.194 40.683 38.487 0.003 0.000 1.616 505 N HN 0.127 nan 8.380 nan 0.000 0.482 506 F N 0.170 120.130 119.950 0.016 0.000 2.563 506 F HA 0.349 4.872 4.527 -0.007 0.000 0.316 506 F C 0.127 175.916 175.800 -0.019 0.000 1.076 506 F CA -0.690 57.310 58.000 -0.000 0.000 0.921 506 F CB 1.718 40.721 39.000 0.004 0.000 1.209 506 F HN 0.181 nan 8.300 nan 0.000 0.462 507 D N 2.434 122.923 120.400 0.149 0.000 2.177 507 D HA 0.523 5.159 4.640 -0.006 0.000 0.247 507 D C -0.567 175.772 176.300 0.066 0.000 1.063 507 D CA 0.064 54.105 54.000 0.068 0.000 0.867 507 D CB 1.768 42.561 40.800 -0.011 0.000 1.168 507 D HN 0.255 nan 8.370 nan 0.000 0.445 508 I N 2.990 123.581 120.570 0.035 0.000 2.410 508 I HA 0.271 4.437 4.170 -0.006 0.000 0.286 508 I C -0.537 175.584 176.117 0.006 0.000 1.009 508 I CA -0.740 60.568 61.300 0.012 0.000 1.111 508 I CB 1.537 39.528 38.000 -0.015 0.000 1.262 508 I HN 0.051 nan 8.210 nan 0.000 0.443 509 I N 4.727 125.303 120.570 0.010 0.000 2.354 509 I HA 0.310 4.476 4.170 -0.006 0.000 0.292 509 I C -0.259 175.875 176.117 0.028 0.000 0.989 509 I CA -0.602 60.708 61.300 0.017 0.000 1.188 509 I CB 1.178 39.190 38.000 0.020 0.000 1.342 509 I HN 0.438 nan 8.210 nan 0.000 0.457 510 D N 6.868 127.284 120.400 0.026 0.000 2.350 510 D HA 0.497 5.134 4.640 -0.006 0.000 0.249 510 D C 0.121 176.445 176.300 0.039 0.000 1.119 510 D CA 0.009 54.029 54.000 0.033 0.000 0.886 510 D CB 1.883 42.700 40.800 0.027 0.000 1.195 510 D HN 0.303 nan 8.370 nan 0.000 0.437 511 L N 1.048 122.299 121.223 0.047 0.000 2.286 511 L HA 0.586 4.922 4.340 -0.006 0.000 0.265 511 L C 0.898 177.793 176.870 0.043 0.000 1.012 511 L CA -0.672 54.195 54.840 0.046 0.000 0.818 511 L CB 0.770 42.861 42.059 0.052 0.000 1.337 511 L HN 0.594 nan 8.230 nan 0.000 0.438 512 Q N 0.000 119.823 119.800 0.039 0.000 2.315 512 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 512 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 512 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 512 Q HN 0.000 nan 8.270 nan 0.000 0.481