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 2pui_1_B DATA FIRST_RESID 8 DATA SEQUENCE LYETLNESSA VALAVKLGLF XXXXXXTCQE IGXXNLNYVF HIYXXXXXRA DATA SEQUENCE LIIKQAVPXX XXXXXXXPLT IDRARIESSA LIRQGEHVPH LVPRVFYSDT DATA SEQUENCE EMAVTVMEDL SHLKIARKGL IEGENYPHLS QHIGEFLGKT LFYSSDYALE DATA SEQUENCE PKVKKQLVKQ FTNPELCDIT ERLVFTDPFF DHDTNDFEEE LRPFVEKLWN DATA SEQUENCE NDSVKIEAAK LKKSFLTSAE TLIHGDLHTG SIFASEHETK VIDPEFAFYG DATA SEQUENCE PIGFDVGQFI ANLFLNALSR DGADREPLYE HVNQVWETFE ETFSEAWQKD DATA SEQUENCE SLDVYANIDG YLTDTLSHIF EEAIGFAGCE LIRRTIGLAH VADLDTIVPF DATA SEQUENCE DKRIGRKRLA LETGTAFIEK RSEFKTITDV IELFKLLVK 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.931 176.870 0.101 0.000 1.165 8 L CA 0.000 54.886 54.840 0.077 0.000 0.813 8 L CB 0.000 42.108 42.059 0.082 0.000 0.961 9 Y N 2.952 123.265 120.300 0.022 0.000 2.526 9 Y HA 0.487 5.037 4.550 -0.001 0.000 0.330 9 Y C 0.334 176.254 175.900 0.032 0.000 1.156 9 Y CA 0.950 59.067 58.100 0.028 0.000 1.419 9 Y CB 0.275 38.748 38.460 0.021 0.000 1.250 9 Y HN 0.906 nan 8.280 nan 0.000 0.540 10 E N 3.470 123.233 120.200 -0.727 0.000 2.274 10 E HA 0.367 4.717 4.350 -0.001 0.000 0.269 10 E C -0.644 175.513 176.600 -0.739 0.000 0.891 10 E CA -0.751 55.309 56.400 -0.567 0.000 0.784 10 E CB 0.796 30.360 29.700 -0.227 0.000 1.225 10 E HN 0.626 nan 8.360 nan 0.000 0.412 11 T N 3.127 117.354 114.554 -0.545 0.000 2.902 11 T HA 0.288 4.638 4.350 -0.001 0.000 0.301 11 T C 0.771 175.467 174.700 -0.008 0.000 1.012 11 T CA 0.080 62.086 62.100 -0.157 0.000 1.151 11 T CB -0.300 68.645 68.868 0.130 0.000 0.946 11 T HN 0.453 nan 8.240 nan 0.000 0.542 12 L N 3.720 124.999 121.223 0.093 0.000 2.439 12 L HA 0.403 4.742 4.340 -0.001 0.000 0.261 12 L C 0.816 177.726 176.870 0.067 0.000 1.153 12 L CA -0.802 54.033 54.840 -0.007 0.000 0.808 12 L CB 0.477 42.438 42.059 -0.163 0.000 1.126 12 L HN 0.759 nan 8.230 nan 0.000 0.460 13 N N -1.158 117.461 118.700 -0.136 0.000 2.653 13 N HA 0.202 4.942 4.740 -0.001 0.000 0.294 13 N C 0.242 175.540 175.510 -0.355 0.000 1.305 13 N CA -0.876 52.118 53.050 -0.093 0.000 0.827 13 N CB 0.428 38.906 38.487 -0.016 0.000 1.415 13 N HN 0.462 nan 8.380 nan 0.000 0.546 14 E N -0.575 119.557 120.200 -0.113 0.000 2.171 14 E HA -0.254 4.096 4.350 -0.001 0.000 0.197 14 E C 1.130 177.643 176.600 -0.144 0.000 0.997 14 E CA 1.623 57.964 56.400 -0.099 0.000 0.810 14 E CB -0.428 29.314 29.700 0.071 0.000 0.738 14 E HN 0.613 nan 8.360 nan 0.000 0.467 15 S N 1.424 117.057 115.700 -0.112 0.000 2.348 15 S HA -0.119 4.351 4.470 -0.001 0.000 0.219 15 S C 2.267 176.793 174.600 -0.123 0.000 1.033 15 S CA 1.553 59.699 58.200 -0.090 0.000 0.974 15 S CB -0.240 62.927 63.200 -0.055 0.000 0.868 15 S HN 0.392 nan 8.310 nan 0.000 0.459 16 S N 1.475 117.085 115.700 -0.151 0.000 2.447 16 S HA 0.170 4.639 4.470 -0.001 0.000 0.233 16 S C 2.014 176.492 174.600 -0.203 0.000 1.006 16 S CA 0.910 59.019 58.200 -0.152 0.000 0.957 16 S CB -0.720 62.400 63.200 -0.133 0.000 0.773 16 S HN 0.685 nan 8.310 nan 0.000 0.507 17 A N 1.511 124.130 122.820 -0.334 0.000 1.930 17 A HA 0.114 4.434 4.320 -0.001 0.000 0.217 17 A C 2.357 179.830 177.584 -0.185 0.000 1.175 17 A CA 1.452 53.269 52.037 -0.366 0.000 0.627 17 A CB -0.972 17.567 19.000 -0.768 0.000 0.815 17 A HN 0.438 nan 8.150 nan 0.000 0.443 18 V N -0.168 119.657 119.914 -0.147 0.000 2.358 18 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 18 V C 3.046 179.089 176.094 -0.085 0.000 1.047 18 V CA 1.783 64.031 62.300 -0.087 0.000 1.035 18 V CB -1.136 30.650 31.823 -0.061 0.000 0.658 18 V HN 0.604 nan 8.190 nan 0.000 0.452 19 A N -0.044 122.721 122.820 -0.091 0.000 1.908 19 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 19 A C 2.168 179.700 177.584 -0.087 0.000 1.181 19 A CA 2.165 54.153 52.037 -0.081 0.000 0.627 19 A CB -0.597 18.357 19.000 -0.076 0.000 0.818 19 A HN 0.456 nan 8.150 nan 0.000 0.445 20 L N -0.176 120.990 121.223 -0.095 0.000 2.017 20 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 20 L C 2.670 179.472 176.870 -0.114 0.000 1.073 20 L CA 2.274 57.054 54.840 -0.099 0.000 0.745 20 L CB -0.916 41.098 42.059 -0.074 0.000 0.894 20 L HN 0.349 nan 8.230 nan 0.000 0.432 21 A N -0.681 122.085 122.820 -0.091 0.000 1.883 21 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 21 A C 2.434 179.956 177.584 -0.104 0.000 1.186 21 A CA 2.874 54.859 52.037 -0.087 0.000 0.624 21 A CB -1.670 17.291 19.000 -0.065 0.000 0.822 21 A HN 0.532 nan 8.150 nan 0.000 0.444 22 V N -0.772 119.086 119.914 -0.094 0.000 2.358 22 V HA -0.051 4.068 4.120 -0.001 0.000 0.246 22 V C 2.733 178.770 176.094 -0.095 0.000 1.047 22 V CA 3.507 65.753 62.300 -0.089 0.000 1.035 22 V CB -1.609 30.170 31.823 -0.074 0.000 0.658 22 V HN 0.640 nan 8.190 nan 0.000 0.452 23 K N 0.259 120.599 120.400 -0.101 0.000 2.160 23 K HA -0.053 4.266 4.320 -0.001 0.000 0.206 23 K C 1.944 178.461 176.600 -0.138 0.000 1.047 23 K CA 1.896 58.119 56.287 -0.107 0.000 0.930 23 K CB -1.004 31.433 32.500 -0.105 0.000 0.720 23 K HN 0.727 nan 8.250 nan 0.000 0.450 24 L N -1.170 119.945 121.223 -0.180 0.000 2.492 24 L HA 0.204 4.544 4.340 -0.001 0.000 0.223 24 L C 1.711 178.497 176.870 -0.140 0.000 1.132 24 L CA 0.560 55.269 54.840 -0.219 0.000 0.850 24 L CB 0.032 41.898 42.059 -0.322 0.000 0.966 24 L HN 0.612 nan 8.230 nan 0.000 0.454 25 G N -0.553 108.177 108.800 -0.116 0.000 2.142 25 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.225 25 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.225 25 G C 0.031 174.865 174.900 -0.110 0.000 1.015 25 G CA 0.307 45.349 45.100 -0.097 0.000 0.716 25 G HN 0.296 nan 8.290 nan 0.000 0.508 26 L N -2.249 118.897 121.223 -0.128 0.000 2.731 26 L HA 1.086 5.426 4.340 -0.001 0.000 0.199 26 L C 1.032 177.814 176.870 -0.147 0.000 1.976 26 L CA -0.094 54.650 54.840 -0.161 0.000 2.802 26 L CB -0.055 41.890 42.059 -0.190 0.000 2.882 26 L HN 1.974 nan 8.230 nan 0.000 0.651 35 C N 2.057 121.434 119.300 0.128 0.000 2.608 35 C HA 0.970 5.430 4.460 -0.001 0.000 0.325 35 C C -0.355 174.744 174.990 0.181 0.000 1.147 35 C CA 0.897 60.013 59.018 0.164 0.000 1.359 35 C CB 0.416 28.224 27.740 0.114 0.000 1.912 35 C HN 1.520 nan 8.230 nan 0.000 0.466 36 Q N 2.341 122.276 119.800 0.226 0.000 2.337 36 Q HA 0.718 5.058 4.340 -0.001 0.000 0.270 36 Q C -0.346 175.759 176.000 0.175 0.000 1.043 36 Q CA 0.220 56.126 55.803 0.172 0.000 0.794 36 Q CB 1.396 30.197 28.738 0.105 0.000 1.281 36 Q HN 1.449 nan 8.270 nan 0.000 0.446 37 E N 1.368 121.623 120.200 0.092 0.000 2.104 37 E HA 0.499 4.848 4.350 -0.001 0.000 0.278 37 E C 0.487 177.024 176.600 -0.105 0.000 1.127 37 E CA 0.213 56.525 56.400 -0.148 0.000 0.897 37 E CB -0.432 29.030 29.700 -0.397 0.000 1.043 37 E HN 1.255 nan 8.360 nan 0.000 0.410 38 I N 0.411 120.944 120.570 -0.062 0.000 3.941 38 I HA 0.424 4.593 4.170 -0.001 0.000 0.335 38 I C 1.083 177.203 176.117 0.004 0.000 1.402 38 I CA -0.439 60.856 61.300 -0.007 0.000 1.112 38 I CB 0.661 38.679 38.000 0.032 0.000 1.043 38 I HN 0.462 nan 8.210 nan 0.000 0.395 43 L N 0.438 121.653 121.223 -0.012 0.000 2.307 43 L HA 0.338 4.678 4.340 -0.001 0.000 0.211 43 L C -0.178 176.617 176.870 -0.124 0.000 1.099 43 L CA 0.682 55.483 54.840 -0.066 0.000 0.816 43 L CB 0.259 42.303 42.059 -0.026 0.000 0.952 43 L HN 0.299 nan 8.230 nan 0.000 0.455 44 N N -0.816 117.845 118.700 -0.065 0.000 2.372 44 N HA 0.272 5.012 4.740 -0.001 0.000 0.285 44 N C -1.329 174.198 175.510 0.028 0.000 1.008 44 N CA -0.362 52.661 53.050 -0.044 0.000 0.880 44 N CB 1.437 39.945 38.487 0.035 0.000 1.239 44 N HN -0.017 nan 8.380 nan 0.000 0.484 45 Y N 0.466 120.750 120.300 -0.027 0.000 2.304 45 Y HA 0.359 4.909 4.550 -0.001 0.000 0.328 45 Y C 0.428 176.180 175.900 -0.246 0.000 1.123 45 Y CA -0.814 57.155 58.100 -0.218 0.000 1.218 45 Y CB 1.354 39.626 38.460 -0.314 0.000 1.207 45 Y HN 0.061 nan 8.280 nan 0.000 0.495 46 V N 4.774 124.579 119.914 -0.182 0.000 2.407 46 V HA 0.255 4.375 4.120 -0.001 0.000 0.291 46 V C -0.888 175.068 176.094 -0.230 0.000 1.018 46 V CA -0.954 61.295 62.300 -0.085 0.000 0.842 46 V CB 0.777 32.629 31.823 0.048 0.000 0.996 46 V HN 0.494 nan 8.190 nan 0.000 0.426 47 F N 3.715 123.764 119.950 0.165 0.000 2.361 47 F HA 0.419 4.946 4.527 -0.000 0.000 0.364 47 F C 0.542 176.440 175.800 0.163 0.000 1.120 47 F CA -0.411 57.672 58.000 0.140 0.000 1.102 47 F CB 0.736 39.800 39.000 0.106 0.000 1.183 47 F HN 0.512 nan 8.300 nan 0.000 0.476 48 H N 5.384 124.593 119.070 0.231 0.000 2.562 48 H HA 0.489 5.045 4.556 -0.000 0.000 0.314 48 H C -0.876 174.566 175.328 0.190 0.000 1.079 48 H CA -0.191 55.968 56.048 0.186 0.000 1.349 48 H CB 0.794 30.639 29.762 0.139 0.000 1.432 48 H HN 0.589 nan 8.280 nan 0.000 0.479 49 I N 6.860 127.339 120.570 -0.152 0.000 2.418 49 I HA 0.139 4.308 4.170 -0.001 0.000 0.287 49 I C -0.761 175.295 176.117 -0.102 0.000 1.008 49 I CA -0.758 60.520 61.300 -0.037 0.000 1.104 49 I CB 1.404 39.396 38.000 -0.013 0.000 1.264 49 I HN 0.519 nan 8.210 nan 0.000 0.438 57 A N 1.022 123.797 122.820 -0.075 0.000 2.532 57 A HA 1.045 5.365 4.320 -0.001 0.000 0.290 57 A C -1.086 176.457 177.584 -0.068 0.000 1.143 57 A CA -0.386 51.615 52.037 -0.060 0.000 0.728 57 A CB 1.919 20.977 19.000 0.098 0.000 1.317 57 A HN 2.134 nan 8.150 nan 0.000 0.414 58 L N -0.071 121.077 121.223 -0.125 0.000 2.653 58 L HA 0.656 4.996 4.340 -0.001 0.000 0.257 58 L C -2.134 174.735 176.870 -0.001 0.000 0.969 58 L CA -0.696 54.140 54.840 -0.008 0.000 0.869 58 L CB 1.660 43.705 42.059 -0.023 0.000 1.439 58 L HN 0.615 nan 8.230 nan 0.000 0.414 59 I N 4.130 124.778 120.570 0.130 0.000 2.509 59 I HA 0.471 4.640 4.170 -0.001 0.000 0.293 59 I C -0.640 175.603 176.117 0.211 0.000 1.020 59 I CA -0.382 61.020 61.300 0.170 0.000 1.088 59 I CB 1.876 39.985 38.000 0.181 0.000 1.267 59 I HN 0.503 nan 8.210 nan 0.000 0.430 60 I N 5.758 126.483 120.570 0.259 0.000 2.448 60 I HA 0.297 4.467 4.170 -0.001 0.000 0.281 60 I C -0.026 176.303 176.117 0.354 0.000 1.027 60 I CA -0.627 60.850 61.300 0.295 0.000 1.111 60 I CB 1.692 39.858 38.000 0.277 0.000 1.236 60 I HN 0.434 nan 8.210 nan 0.000 0.452 61 K N 6.333 126.893 120.400 0.265 0.000 2.130 61 K HA 0.485 4.805 4.320 -0.001 0.000 0.268 61 K C -0.895 175.853 176.600 0.247 0.000 0.983 61 K CA -0.422 56.003 56.287 0.229 0.000 0.893 61 K CB 1.582 34.181 32.500 0.165 0.000 1.066 61 K HN 0.568 nan 8.250 nan 0.000 0.450 62 Q N 2.278 122.230 119.800 0.253 0.000 2.315 62 Q HA 0.459 4.798 4.340 -0.001 0.000 0.273 62 Q C -1.689 174.399 176.000 0.147 0.000 1.053 62 Q CA -0.807 55.144 55.803 0.247 0.000 0.817 62 Q CB 2.069 31.022 28.738 0.358 0.000 1.326 62 Q HN 0.790 nan 8.270 nan 0.000 0.423 63 A N 2.505 125.399 122.820 0.123 0.000 2.354 63 A HA 0.577 4.897 4.320 -0.001 0.000 0.269 63 A C -0.662 176.940 177.584 0.031 0.000 1.109 63 A CA -0.311 51.742 52.037 0.027 0.000 0.800 63 A CB 0.865 19.856 19.000 -0.015 0.000 1.045 63 A HN 0.466 nan 8.150 nan 0.000 0.489 64 V N 4.496 124.356 119.914 -0.090 0.000 2.513 64 V HA 0.350 4.469 4.120 -0.001 0.000 0.299 64 V C -1.929 174.103 176.094 -0.103 0.000 1.035 64 V CA -1.326 60.918 62.300 -0.093 0.000 0.889 64 V CB 1.476 33.119 31.823 -0.300 0.000 0.988 64 V HN 0.876 nan 8.190 nan 0.000 0.440 76 L N 1.041 122.230 121.223 -0.057 0.000 2.614 76 L HA 0.403 4.743 4.340 -0.001 0.000 0.264 76 L C -0.109 176.704 176.870 -0.095 0.000 0.940 76 L CA -0.426 54.371 54.840 -0.072 0.000 0.903 76 L CB 2.490 44.505 42.059 -0.073 0.000 1.306 76 L HN 0.623 nan 8.230 nan 0.000 0.410 77 T N 2.968 117.463 114.554 -0.098 0.000 2.903 77 T HA 0.007 4.356 4.350 -0.001 0.000 0.299 77 T C 1.401 176.021 174.700 -0.133 0.000 1.041 77 T CA 0.502 62.534 62.100 -0.113 0.000 1.138 77 T CB 0.084 68.894 68.868 -0.098 0.000 1.040 77 T HN 0.520 nan 8.240 nan 0.000 0.524 78 I N 1.701 122.168 120.570 -0.171 0.000 3.444 78 I HA 0.197 4.366 4.170 -0.001 0.000 0.287 78 I C 1.761 177.805 176.117 -0.122 0.000 1.302 78 I CA 0.660 61.852 61.300 -0.181 0.000 1.368 78 I CB -0.310 37.488 38.000 -0.338 0.000 1.048 78 I HN 0.551 nan 8.210 nan 0.000 0.487 79 D N 2.497 122.831 120.400 -0.110 0.000 2.309 79 D HA -0.221 4.418 4.640 -0.001 0.000 0.212 79 D C 2.372 178.628 176.300 -0.072 0.000 0.968 79 D CA 1.170 55.119 54.000 -0.084 0.000 0.882 79 D CB -0.000 40.752 40.800 -0.080 0.000 0.918 79 D HN 0.530 nan 8.370 nan 0.000 0.503 80 R N 0.083 120.533 120.500 -0.084 0.000 2.159 80 R HA -0.102 4.237 4.340 -0.001 0.000 0.237 80 R C 2.085 178.361 176.300 -0.040 0.000 1.131 80 R CA 1.400 57.452 56.100 -0.080 0.000 0.982 80 R CB -0.585 29.636 30.300 -0.131 0.000 0.868 80 R HN 0.132 nan 8.270 nan 0.000 0.453 81 A N 1.801 124.603 122.820 -0.029 0.000 1.968 81 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 81 A C 2.290 179.874 177.584 0.000 0.000 1.169 81 A CA 1.089 53.128 52.037 0.003 0.000 0.638 81 A CB -0.521 18.494 19.000 0.025 0.000 0.812 81 A HN 0.428 nan 8.150 nan 0.000 0.446 82 R N -0.182 120.304 120.500 -0.024 0.000 2.073 82 R HA -0.083 4.257 4.340 -0.001 0.000 0.234 82 R C 1.883 178.163 176.300 -0.033 0.000 1.134 82 R CA 1.786 57.860 56.100 -0.043 0.000 0.952 82 R CB -0.405 29.854 30.300 -0.069 0.000 0.850 82 R HN 0.491 nan 8.270 nan 0.000 0.433 83 I N 0.924 121.486 120.570 -0.014 0.000 2.163 83 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 83 I C 2.605 178.816 176.117 0.157 0.000 1.085 83 I CA 1.678 63.022 61.300 0.072 0.000 1.347 83 I CB -0.306 37.754 38.000 0.100 0.000 1.044 83 I HN 0.404 nan 8.210 nan 0.000 0.408 84 E N 0.175 120.428 120.200 0.087 0.000 2.051 84 E HA -0.270 4.080 4.350 -0.001 0.000 0.192 84 E C 2.299 178.954 176.600 0.091 0.000 0.991 84 E CA 1.702 58.152 56.400 0.083 0.000 0.799 84 E CB -0.041 29.692 29.700 0.055 0.000 0.748 84 E HN 0.345 nan 8.360 nan 0.000 0.449 85 S N -0.409 115.331 115.700 0.066 0.000 2.356 85 S HA -0.140 4.329 4.470 -0.001 0.000 0.223 85 S C 2.134 176.781 174.600 0.078 0.000 1.032 85 S CA 1.686 59.916 58.200 0.049 0.000 1.005 85 S CB -0.302 62.902 63.200 0.007 0.000 0.867 85 S HN 0.288 nan 8.310 nan 0.000 0.449 86 S N 1.671 117.433 115.700 0.102 0.000 2.370 86 S HA -0.057 4.413 4.470 -0.001 0.000 0.226 86 S C 2.242 177.053 174.600 0.352 0.000 1.033 86 S CA 1.224 59.536 58.200 0.187 0.000 1.011 86 S CB -0.841 62.397 63.200 0.062 0.000 0.852 86 S HN 0.734 nan 8.310 nan 0.000 0.457 87 A N 1.388 124.437 122.820 0.381 0.000 1.902 87 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 87 A C 2.149 179.808 177.584 0.124 0.000 1.181 87 A CA 1.172 53.333 52.037 0.207 0.000 0.623 87 A CB -0.758 18.321 19.000 0.133 0.000 0.818 87 A HN 0.444 nan 8.150 nan 0.000 0.443 88 L N -0.558 120.735 121.223 0.117 0.000 2.046 88 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 88 L C 2.476 179.388 176.870 0.070 0.000 1.077 88 L CA 1.261 56.157 54.840 0.094 0.000 0.747 88 L CB -0.466 41.633 42.059 0.066 0.000 0.896 88 L HN 0.406 nan 8.230 nan 0.000 0.432 89 I N -0.993 119.618 120.570 0.068 0.000 2.202 89 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 89 I C 2.797 178.944 176.117 0.050 0.000 1.091 89 I CA 1.079 62.405 61.300 0.044 0.000 1.368 89 I CB -0.362 37.664 38.000 0.043 0.000 1.058 89 I HN 0.195 nan 8.210 nan 0.000 0.410 90 R N 0.620 121.177 120.500 0.095 0.000 2.083 90 R HA -0.218 4.122 4.340 -0.001 0.000 0.237 90 R C 2.367 178.723 176.300 0.094 0.000 1.137 90 R CA 1.775 57.931 56.100 0.095 0.000 0.951 90 R CB -0.366 29.995 30.300 0.102 0.000 0.851 90 R HN 0.472 nan 8.270 nan 0.000 0.434 91 Q N -0.977 118.873 119.800 0.083 0.000 2.096 91 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 91 Q C 2.091 178.131 176.000 0.067 0.000 0.982 91 Q CA 1.528 57.382 55.803 0.084 0.000 0.850 91 Q CB -0.279 28.547 28.738 0.147 0.000 0.901 91 Q HN 0.483 nan 8.270 nan 0.000 0.422 92 G N 0.273 109.095 108.800 0.037 0.000 2.470 92 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.220 92 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.220 92 G C 1.388 176.245 174.900 -0.072 0.000 1.121 92 G CA 1.121 46.216 45.100 -0.007 0.000 0.766 92 G HN 0.523 nan 8.290 nan 0.000 0.553 93 E N 0.295 120.402 120.200 -0.155 0.000 2.204 93 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 93 E C 1.988 178.253 176.600 -0.558 0.000 0.989 93 E CA 1.702 57.874 56.400 -0.379 0.000 0.824 93 E CB -0.616 28.766 29.700 -0.529 0.000 0.756 93 E HN 0.791 nan 8.360 nan 0.000 0.477 94 H N -1.736 117.282 119.070 -0.086 0.000 2.594 94 H HA 0.306 4.862 4.556 -0.001 0.000 0.274 94 H C 0.982 176.274 175.328 -0.061 0.000 0.982 94 H CA 0.723 56.693 56.048 -0.130 0.000 1.228 94 H CB 1.527 31.183 29.762 -0.178 0.000 1.447 94 H HN 0.370 nan 8.280 nan 0.000 0.485 95 V N -0.418 119.518 119.914 0.036 0.000 2.454 95 V HA 0.295 4.414 4.120 -0.001 0.000 0.255 95 V C -2.271 173.749 176.094 -0.123 0.000 1.009 95 V CA -1.413 60.835 62.300 -0.085 0.000 1.149 95 V CB 1.167 32.918 31.823 -0.120 0.000 1.418 95 V HN 0.065 nan 8.190 nan 0.000 0.567 96 P HA -0.153 nan 4.420 nan 0.000 0.225 96 P C 1.157 178.482 177.300 0.042 0.000 1.148 96 P CA 1.878 64.994 63.100 0.026 0.000 0.779 96 P CB -0.078 31.653 31.700 0.051 0.000 0.780 97 H N -2.109 116.966 119.070 0.008 0.000 2.551 97 H HA 0.239 4.795 4.556 -0.001 0.000 0.266 97 H C 1.554 176.866 175.328 -0.027 0.000 0.977 97 H CA 0.097 56.135 56.048 -0.017 0.000 1.163 97 H CB -0.768 28.970 29.762 -0.040 0.000 1.381 97 H HN 0.084 nan 8.280 nan 0.000 0.581 98 L N 1.379 122.430 121.223 -0.287 0.000 2.808 98 L HA 0.304 4.644 4.340 -0.001 0.000 0.246 98 L C -0.454 176.386 176.870 -0.051 0.000 1.153 98 L CA -0.515 54.216 54.840 -0.181 0.000 0.956 98 L CB 1.016 42.968 42.059 -0.179 0.000 1.270 98 L HN 0.292 nan 8.230 nan 0.000 0.528 99 V N -4.114 115.793 119.914 -0.011 0.000 3.049 99 V HA 0.639 4.759 4.120 -0.001 0.000 0.309 99 V C -2.808 173.288 176.094 0.003 0.000 1.148 99 V CA -2.100 60.217 62.300 0.028 0.000 0.990 99 V CB 1.842 33.731 31.823 0.109 0.000 1.039 99 V HN -0.139 nan 8.190 nan 0.000 0.430 100 P HA 0.309 nan 4.420 nan 0.000 0.271 100 P C -0.002 177.240 177.300 -0.097 0.000 1.218 100 P CA 0.268 63.348 63.100 -0.034 0.000 0.780 100 P CB 0.411 32.102 31.700 -0.015 0.000 0.901 101 R N 2.007 122.396 120.500 -0.185 0.000 2.537 101 R HA 0.330 4.670 4.340 -0.001 0.000 0.280 101 R C -0.098 175.845 176.300 -0.595 0.000 1.058 101 R CA -0.279 55.601 56.100 -0.367 0.000 1.057 101 R CB -0.616 29.423 30.300 -0.434 0.000 0.973 101 R HN 0.458 nan 8.270 nan 0.000 0.438 102 V N 3.734 123.378 119.914 -0.449 0.000 2.347 102 V HA 0.334 4.453 4.120 -0.001 0.000 0.280 102 V C 0.378 176.275 176.094 -0.328 0.000 1.021 102 V CA -0.259 61.841 62.300 -0.333 0.000 0.847 102 V CB 0.985 32.741 31.823 -0.112 0.000 0.990 102 V HN 0.870 nan 8.190 nan 0.000 0.444 103 F N 3.707 123.715 119.950 0.097 0.000 2.569 103 F HA 0.276 4.802 4.527 -0.001 0.000 0.295 103 F C 0.497 176.411 175.800 0.189 0.000 1.115 103 F CA 0.218 58.285 58.000 0.112 0.000 1.450 103 F CB 0.259 39.314 39.000 0.092 0.000 1.107 103 F HN 0.476 nan 8.300 nan 0.000 0.563 104 Y N -0.180 120.219 120.300 0.164 0.000 2.521 104 Y HA 0.435 4.985 4.550 -0.001 0.000 0.326 104 Y C -1.116 174.835 175.900 0.085 0.000 1.176 104 Y CA -1.513 56.655 58.100 0.113 0.000 1.079 104 Y CB 1.130 39.660 38.460 0.116 0.000 1.341 104 Y HN -0.132 nan 8.280 nan 0.000 0.456 105 S N 3.112 118.392 115.700 -0.699 0.000 2.564 105 S HA 0.700 5.170 4.470 -0.001 0.000 0.274 105 S C -2.005 172.135 174.600 -0.766 0.000 1.124 105 S CA -0.770 57.114 58.200 -0.527 0.000 0.869 105 S CB 2.481 65.558 63.200 -0.205 0.000 1.105 105 S HN 0.679 nan 8.310 nan 0.000 0.472 106 D N -0.234 119.957 120.400 -0.348 0.000 2.970 106 D HA 0.507 5.147 4.640 -0.001 0.000 0.230 106 D C 0.602 176.880 176.300 -0.037 0.000 1.276 106 D CA -0.372 53.523 54.000 -0.175 0.000 0.910 106 D CB 2.027 42.825 40.800 -0.003 0.000 1.590 106 D HN 0.406 nan 8.370 nan 0.000 0.551 107 T N 1.965 116.499 114.554 -0.033 0.000 2.770 107 T HA -0.037 4.313 4.350 -0.001 0.000 0.263 107 T C 1.917 176.637 174.700 0.033 0.000 1.039 107 T CA 1.946 64.039 62.100 -0.011 0.000 1.142 107 T CB -0.254 68.594 68.868 -0.033 0.000 0.868 107 T HN 0.583 nan 8.240 nan 0.000 0.435 108 E N 1.579 121.811 120.200 0.054 0.000 2.110 108 E HA -0.055 4.294 4.350 -0.001 0.000 0.193 108 E C 1.970 178.696 176.600 0.210 0.000 0.988 108 E CA 1.193 57.651 56.400 0.098 0.000 0.804 108 E CB -0.712 29.038 29.700 0.082 0.000 0.745 108 E HN 0.324 nan 8.360 nan 0.000 0.458 109 M N -1.177 118.540 119.600 0.196 0.000 2.562 109 M HA 0.384 4.864 4.480 -0.001 0.000 0.257 109 M C 1.612 178.119 176.300 0.345 0.000 1.099 109 M CA 0.851 56.303 55.300 0.253 0.000 1.099 109 M CB -0.312 32.378 32.600 0.151 0.000 1.427 109 M HN 0.724 nan 8.290 nan 0.000 0.489 110 A N 0.883 123.837 122.820 0.224 0.000 2.667 110 A HA -0.111 4.209 4.320 -0.001 0.000 0.298 110 A C -0.009 177.675 177.584 0.167 0.000 1.483 110 A CA 0.291 52.423 52.037 0.159 0.000 0.738 110 A CB -2.036 17.048 19.000 0.139 0.000 1.067 110 A HN 0.250 nan 8.150 nan 0.000 0.451 111 V N 0.576 120.573 119.914 0.139 0.000 2.604 111 V HA 0.749 4.868 4.120 -0.001 0.000 0.305 111 V C 0.321 176.482 176.094 0.113 0.000 1.043 111 V CA 0.180 62.577 62.300 0.161 0.000 0.888 111 V CB 2.360 34.307 31.823 0.207 0.000 0.995 111 V HN 0.687 nan 8.190 nan 0.000 0.429 112 T N 4.484 119.120 114.554 0.136 0.000 2.809 112 T HA 0.497 4.847 4.350 -0.001 0.000 0.284 112 T C -0.600 174.202 174.700 0.170 0.000 0.992 112 T CA -0.350 61.818 62.100 0.113 0.000 0.957 112 T CB 1.456 70.375 68.868 0.085 0.000 0.942 112 T HN 0.318 nan 8.240 nan 0.000 0.439 113 V N 6.110 126.147 119.914 0.206 0.000 2.350 113 V HA 0.649 4.768 4.120 -0.001 0.000 0.276 113 V C 0.137 176.366 176.094 0.224 0.000 1.028 113 V CA -0.609 61.851 62.300 0.266 0.000 0.860 113 V CB 0.677 32.717 31.823 0.363 0.000 0.990 113 V HN 0.938 nan 8.190 nan 0.000 0.453 114 M N 2.166 121.891 119.600 0.207 0.000 2.667 114 M HA 0.684 5.163 4.480 -0.001 0.000 0.286 114 M C -0.399 176.013 176.300 0.187 0.000 1.270 114 M CA -0.794 54.533 55.300 0.046 0.000 0.826 114 M CB 2.134 34.742 32.600 0.014 0.000 1.743 114 M HN 0.521 nan 8.290 nan 0.000 0.460 115 E N 1.616 121.830 120.200 0.024 0.000 2.452 115 E HA -0.039 4.310 4.350 -0.001 0.000 0.261 115 E C -1.141 175.547 176.600 0.147 0.000 0.987 115 E CA 0.033 56.561 56.400 0.214 0.000 0.926 115 E CB 0.590 30.329 29.700 0.066 0.000 0.934 115 E HN 0.678 nan 8.360 nan 0.000 0.452 116 D N 4.107 124.611 120.400 0.174 0.000 2.348 116 D HA 0.068 4.707 4.640 -0.001 0.000 0.253 116 D C -0.119 176.221 176.300 0.066 0.000 1.161 116 D CA -0.001 54.076 54.000 0.128 0.000 0.876 116 D CB 0.605 41.502 40.800 0.163 0.000 1.160 116 D HN 0.458 nan 8.370 nan 0.000 0.459 117 L N 3.003 124.107 121.223 -0.199 0.000 3.202 117 L HA 0.143 4.483 4.340 -0.001 0.000 0.278 117 L C 1.454 177.783 176.870 -0.902 0.000 1.268 117 L CA -0.234 54.209 54.840 -0.661 0.000 1.034 117 L CB 0.221 41.709 42.059 -0.952 0.000 1.407 117 L HN 0.396 nan 8.230 nan 0.000 0.581 118 S N -1.783 113.726 115.700 -0.318 0.000 2.607 118 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 118 S C 1.634 176.191 174.600 -0.071 0.000 0.969 118 S CA 0.351 58.458 58.200 -0.156 0.000 0.927 118 S CB -0.613 62.575 63.200 -0.020 0.000 0.772 118 S HN 0.620 nan 8.310 nan 0.000 0.533 119 H N 0.580 119.620 119.070 -0.050 0.000 2.547 119 H HA 0.421 4.977 4.556 -0.001 0.000 0.266 119 H C 0.410 175.752 175.328 0.025 0.000 0.988 119 H CA -0.242 55.809 56.048 0.005 0.000 1.147 119 H CB -0.299 29.474 29.762 0.018 0.000 1.365 119 H HN 0.381 nan 8.280 nan 0.000 0.589 120 L N 0.636 121.650 121.223 -0.348 0.000 2.286 120 L HA 0.446 4.785 4.340 -0.001 0.000 0.265 120 L C 0.014 177.017 176.870 0.221 0.000 1.012 120 L CA -1.153 53.631 54.840 -0.093 0.000 0.818 120 L CB 2.267 44.194 42.059 -0.219 0.000 1.337 120 L HN -0.072 nan 8.230 nan 0.000 0.438 121 K N 1.042 121.606 120.400 0.273 0.000 2.259 121 K HA 0.443 4.763 4.320 -0.001 0.000 0.252 121 K C -0.686 175.952 176.600 0.063 0.000 0.936 121 K CA -0.840 55.584 56.287 0.228 0.000 0.810 121 K CB 1.408 34.021 32.500 0.188 0.000 1.143 121 K HN 0.344 nan 8.250 nan 0.000 0.427 122 I N 3.833 124.297 120.570 -0.176 0.000 2.752 122 I HA -0.114 4.055 4.170 -0.001 0.000 0.289 122 I C 1.503 177.532 176.117 -0.148 0.000 1.197 122 I CA 0.657 61.730 61.300 -0.378 0.000 1.432 122 I CB 0.516 38.300 38.000 -0.359 0.000 1.359 122 I HN 0.906 nan 8.210 nan 0.000 0.571 123 A N 7.704 130.418 122.820 -0.176 0.000 1.902 123 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 123 A C 2.398 180.022 177.584 0.067 0.000 1.181 123 A CA 1.277 53.272 52.037 -0.069 0.000 0.623 123 A CB -0.361 18.562 19.000 -0.129 0.000 0.818 123 A HN 0.822 nan 8.150 nan 0.000 0.443 124 R N -0.080 120.423 120.500 0.005 0.000 2.094 124 R HA -0.208 4.131 4.340 -0.001 0.000 0.239 124 R C 2.356 178.677 176.300 0.035 0.000 1.137 124 R CA 2.112 58.225 56.100 0.022 0.000 0.943 124 R CB -0.304 30.010 30.300 0.023 0.000 0.850 124 R HN 0.564 nan 8.270 nan 0.000 0.433 125 K N -0.636 119.780 120.400 0.027 0.000 2.009 125 K HA -0.133 4.187 4.320 -0.001 0.000 0.210 125 K C 1.997 178.638 176.600 0.067 0.000 1.049 125 K CA 1.828 58.136 56.287 0.035 0.000 0.929 125 K CB -0.486 32.028 32.500 0.022 0.000 0.714 125 K HN 0.355 nan 8.250 nan 0.000 0.440 126 G N 1.623 110.512 108.800 0.148 0.000 2.446 126 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 126 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 126 G C 1.581 176.508 174.900 0.045 0.000 1.168 126 G CA 0.946 46.161 45.100 0.192 0.000 0.771 126 G HN 0.258 nan 8.290 nan 0.000 0.551 127 L N -0.041 121.248 121.223 0.111 0.000 2.083 127 L HA -0.031 4.309 4.340 -0.001 0.000 0.209 127 L C 2.833 179.683 176.870 -0.032 0.000 1.083 127 L CA 0.668 55.513 54.840 0.008 0.000 0.752 127 L CB -0.274 41.814 42.059 0.049 0.000 0.899 127 L HN 0.216 nan 8.230 nan 0.000 0.433 128 I N -0.479 120.085 120.570 -0.011 0.000 2.315 128 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 128 I C 2.070 178.170 176.117 -0.028 0.000 1.117 128 I CA 1.160 62.448 61.300 -0.021 0.000 1.404 128 I CB -0.196 37.799 38.000 -0.009 0.000 1.071 128 I HN 0.239 nan 8.210 nan 0.000 0.419 129 E N 0.596 120.782 120.200 -0.024 0.000 2.516 129 E HA -0.012 4.338 4.350 -0.001 0.000 0.199 129 E C 1.480 178.045 176.600 -0.058 0.000 1.069 129 E CA 0.612 56.993 56.400 -0.031 0.000 0.876 129 E CB 0.027 29.716 29.700 -0.018 0.000 0.843 129 E HN 0.618 nan 8.360 nan 0.000 0.530 130 G N 1.361 110.112 108.800 -0.082 0.000 2.176 130 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.232 130 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.232 130 G C -0.050 174.753 174.900 -0.163 0.000 0.986 130 G CA -0.328 44.709 45.100 -0.104 0.000 0.643 130 G HN 0.129 nan 8.290 nan 0.000 0.522 131 E N 0.475 120.529 120.200 -0.243 0.000 2.413 131 E HA 0.192 4.542 4.350 -0.001 0.000 0.263 131 E C 0.699 177.010 176.600 -0.481 0.000 1.015 131 E CA -0.139 55.987 56.400 -0.456 0.000 0.916 131 E CB 0.451 29.668 29.700 -0.806 0.000 0.947 131 E HN 0.342 nan 8.360 nan 0.000 0.440 132 N N 1.290 119.743 118.700 -0.411 0.000 2.227 132 N HA -0.026 4.714 4.740 -0.001 0.000 0.196 132 N C -0.478 175.048 175.510 0.027 0.000 1.142 132 N CA -0.059 52.886 53.050 -0.176 0.000 0.887 132 N CB 0.148 38.559 38.487 -0.127 0.000 1.022 132 N HN 0.436 nan 8.380 nan 0.000 0.500 133 Y N 0.349 120.680 120.300 0.052 0.000 2.915 133 Y HA -0.163 4.387 4.550 -0.000 0.000 0.172 133 Y C -1.487 174.457 175.900 0.072 0.000 1.611 133 Y CA -0.895 57.226 58.100 0.035 0.000 0.967 133 Y CB -1.130 37.336 38.460 0.009 0.000 1.533 133 Y HN 0.161 nan 8.280 nan 0.000 0.340 134 P HA -0.181 nan 4.420 nan 0.000 0.218 134 P C 0.505 177.707 177.300 -0.164 0.000 1.148 134 P CA 2.073 65.083 63.100 -0.149 0.000 0.822 134 P CB 0.154 31.588 31.700 -0.443 0.000 0.784 135 H N -2.747 116.358 119.070 0.058 0.000 2.586 135 H HA 0.173 4.728 4.556 -0.001 0.000 0.273 135 H C 1.617 176.794 175.328 -0.252 0.000 0.997 135 H CA -0.429 55.513 56.048 -0.176 0.000 1.177 135 H CB -0.284 29.234 29.762 -0.406 0.000 1.471 135 H HN -0.039 nan 8.280 nan 0.000 0.538 136 L N 1.227 122.456 121.223 0.010 0.000 2.043 136 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 136 L C 2.188 179.034 176.870 -0.039 0.000 1.075 136 L CA 2.070 56.871 54.840 -0.065 0.000 0.752 136 L CB -0.438 41.489 42.059 -0.220 0.000 0.891 136 L HN 0.319 nan 8.230 nan 0.000 0.432 137 S N -1.743 113.972 115.700 0.025 0.000 2.395 137 S HA -0.116 4.354 4.470 -0.001 0.000 0.225 137 S C 2.187 176.865 174.600 0.130 0.000 1.027 137 S CA 0.949 59.248 58.200 0.164 0.000 0.965 137 S CB -0.991 62.423 63.200 0.357 0.000 0.812 137 S HN 0.606 nan 8.310 nan 0.000 0.482 138 Q N 1.722 121.580 119.800 0.097 0.000 2.050 138 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 138 Q C 1.849 177.939 176.000 0.150 0.000 0.980 138 Q CA 2.017 57.877 55.803 0.095 0.000 0.840 138 Q CB -1.704 27.075 28.738 0.069 0.000 0.898 138 Q HN 0.968 nan 8.270 nan 0.000 0.424 139 H N -0.302 118.836 119.070 0.112 0.000 2.293 139 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 139 H C 2.166 177.512 175.328 0.029 0.000 1.082 139 H CA 0.933 57.029 56.048 0.081 0.000 1.308 139 H CB 0.146 29.945 29.762 0.062 0.000 1.375 139 H HN 0.394 nan 8.280 nan 0.000 0.495 140 I N 0.560 121.154 120.570 0.040 0.000 2.315 140 I HA -0.140 4.029 4.170 -0.001 0.000 0.248 140 I C 2.768 178.891 176.117 0.010 0.000 1.117 140 I CA 1.235 62.443 61.300 -0.154 0.000 1.404 140 I CB -1.488 36.084 38.000 -0.715 0.000 1.071 140 I HN 0.363 nan 8.210 nan 0.000 0.419 141 G N 0.569 109.412 108.800 0.071 0.000 2.469 141 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.220 141 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.220 141 G C 1.628 176.635 174.900 0.178 0.000 1.136 141 G CA 0.947 46.139 45.100 0.154 0.000 0.759 141 G HN 0.526 nan 8.290 nan 0.000 0.562 142 E N -0.596 119.706 120.200 0.171 0.000 2.046 142 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 142 E C 2.084 178.788 176.600 0.173 0.000 0.982 142 E CA 0.390 56.889 56.400 0.165 0.000 0.800 142 E CB -0.279 29.540 29.700 0.198 0.000 0.756 142 E HN 0.360 nan 8.360 nan 0.000 0.449 143 F N 1.668 121.639 119.950 0.036 0.000 2.065 143 F HA -0.263 4.264 4.527 -0.001 0.000 0.298 143 F C 1.969 177.812 175.800 0.072 0.000 1.112 143 F CA 1.755 59.758 58.000 0.006 0.000 1.212 143 F CB -0.284 38.673 39.000 -0.072 0.000 0.975 143 F HN 0.014 nan 8.300 nan 0.000 0.476 144 L N -0.075 121.295 121.223 0.246 0.000 1.994 144 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 144 L C 2.889 179.968 176.870 0.347 0.000 1.071 144 L CA 1.537 56.523 54.840 0.243 0.000 0.745 144 L CB -1.677 40.548 42.059 0.277 0.000 0.892 144 L HN 0.358 nan 8.230 nan 0.000 0.431 145 G N -0.101 108.932 108.800 0.389 0.000 2.446 145 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 145 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 145 G C 1.699 176.721 174.900 0.203 0.000 1.168 145 G CA 0.830 46.059 45.100 0.215 0.000 0.771 145 G HN 0.311 nan 8.290 nan 0.000 0.551 146 K N 0.069 120.554 120.400 0.141 0.000 2.021 146 K HA -0.045 4.275 4.320 -0.001 0.000 0.205 146 K C 3.011 179.696 176.600 0.141 0.000 1.047 146 K CA 1.593 58.014 56.287 0.223 0.000 0.943 146 K CB -0.614 31.999 32.500 0.189 0.000 0.725 146 K HN 0.449 nan 8.250 nan 0.000 0.439 147 T N 0.890 115.377 114.554 -0.113 0.000 2.699 147 T HA -0.152 4.198 4.350 -0.001 0.000 0.268 147 T C 2.056 176.707 174.700 -0.082 0.000 1.036 147 T CA 1.211 63.173 62.100 -0.230 0.000 1.147 147 T CB -0.537 67.978 68.868 -0.588 0.000 0.862 147 T HN 0.069 nan 8.240 nan 0.000 0.446 148 L N -0.974 120.288 121.223 0.064 0.000 2.131 148 L HA 0.206 4.546 4.340 -0.001 0.000 0.206 148 L C 2.490 179.523 176.870 0.273 0.000 1.087 148 L CA 0.965 55.912 54.840 0.179 0.000 0.767 148 L CB -0.596 41.659 42.059 0.326 0.000 0.917 148 L HN 0.171 nan 8.230 nan 0.000 0.441 149 F N -0.101 119.923 119.950 0.124 0.000 2.146 149 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 149 F C 2.084 177.720 175.800 -0.273 0.000 1.096 149 F CA 1.531 59.432 58.000 -0.165 0.000 1.275 149 F CB -0.156 38.442 39.000 -0.670 0.000 1.008 149 F HN -0.057 nan 8.300 nan 0.000 0.480 150 Y N -0.758 119.478 120.300 -0.106 0.000 2.546 150 Y HA 0.088 4.638 4.550 -0.001 0.000 0.287 150 Y C 2.000 177.750 175.900 -0.251 0.000 1.158 150 Y CA 0.723 58.668 58.100 -0.258 0.000 1.307 150 Y CB -0.240 37.860 38.460 -0.599 0.000 1.036 150 Y HN -0.056 nan 8.280 nan 0.000 0.532 151 S N -0.961 114.675 115.700 -0.107 0.000 2.575 151 S HA 0.103 4.573 4.470 -0.001 0.000 0.237 151 S C 0.654 175.247 174.600 -0.011 0.000 0.975 151 S CA -0.131 58.041 58.200 -0.046 0.000 0.960 151 S CB -0.127 62.985 63.200 -0.147 0.000 0.822 151 S HN 0.322 nan 8.310 nan 0.000 0.472 152 S N 0.685 116.293 115.700 -0.153 0.000 2.730 152 S HA 0.358 4.827 4.470 -0.001 0.000 0.284 152 S C 0.415 174.853 174.600 -0.270 0.000 1.153 152 S CA -0.684 57.406 58.200 -0.184 0.000 0.995 152 S CB 0.729 63.794 63.200 -0.225 0.000 1.058 152 S HN 0.120 nan 8.310 nan 0.000 0.552 153 D N -0.166 120.021 120.400 -0.354 0.000 2.264 153 D HA -0.069 4.571 4.640 -0.001 0.000 0.208 153 D C 1.168 177.262 176.300 -0.343 0.000 0.966 153 D CA 1.225 55.035 54.000 -0.317 0.000 0.864 153 D CB -0.183 40.439 40.800 -0.297 0.000 0.933 153 D HN 0.624 nan 8.370 nan 0.000 0.499 154 Y N 1.208 121.315 120.300 -0.322 0.000 2.242 154 Y HA -0.039 4.511 4.550 -0.001 0.000 0.291 154 Y C 2.520 178.078 175.900 -0.570 0.000 1.137 154 Y CA 0.715 58.520 58.100 -0.492 0.000 1.181 154 Y CB -0.532 37.520 38.460 -0.680 0.000 0.989 154 Y HN -0.061 nan 8.280 nan 0.000 0.527 155 A N -0.822 121.653 122.820 -0.575 0.000 2.063 155 A HA 0.298 4.618 4.320 -0.001 0.000 0.211 155 A C 0.634 178.139 177.584 -0.132 0.000 1.177 155 A CA 0.182 51.966 52.037 -0.421 0.000 0.759 155 A CB -0.183 18.429 19.000 -0.646 0.000 0.857 155 A HN 0.222 nan 8.150 nan 0.000 0.468 156 L N 0.298 121.440 121.223 -0.135 0.000 2.342 156 L HA 0.359 4.699 4.340 -0.001 0.000 0.271 156 L C -0.355 176.482 176.870 -0.055 0.000 1.008 156 L CA -0.831 53.978 54.840 -0.052 0.000 0.818 156 L CB 1.739 43.782 42.059 -0.026 0.000 1.296 156 L HN 0.198 nan 8.230 nan 0.000 0.427 157 E N 2.445 122.628 120.200 -0.028 0.000 2.465 157 E HA -0.041 4.308 4.350 -0.001 0.000 0.260 157 E C -1.623 174.951 176.600 -0.044 0.000 0.980 157 E CA -1.205 55.177 56.400 -0.030 0.000 0.927 157 E CB 0.792 30.482 29.700 -0.016 0.000 0.934 157 E HN 0.341 nan 8.360 nan 0.000 0.459 158 P HA -0.175 nan 4.420 nan 0.000 0.216 158 P C 0.670 177.932 177.300 -0.062 0.000 1.150 158 P CA 1.324 64.386 63.100 -0.064 0.000 0.837 158 P CB 0.255 31.924 31.700 -0.053 0.000 0.786 159 K N -0.625 119.748 120.400 -0.045 0.000 2.063 159 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 159 K C 1.935 178.509 176.600 -0.043 0.000 1.048 159 K CA 1.237 57.499 56.287 -0.041 0.000 0.928 159 K CB -0.855 31.628 32.500 -0.028 0.000 0.713 159 K HN -0.010 nan 8.250 nan 0.000 0.442 160 V N 1.797 121.691 119.914 -0.034 0.000 2.270 160 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 160 V C 2.365 178.434 176.094 -0.042 0.000 1.043 160 V CA 1.540 63.828 62.300 -0.021 0.000 1.014 160 V CB -0.428 31.396 31.823 0.001 0.000 0.645 160 V HN 0.302 nan 8.190 nan 0.000 0.447 161 K N 0.708 121.068 120.400 -0.066 0.000 2.113 161 K HA -0.247 4.073 4.320 -0.001 0.000 0.208 161 K C 2.122 178.567 176.600 -0.259 0.000 1.047 161 K CA 1.820 58.024 56.287 -0.139 0.000 0.928 161 K CB -0.258 32.167 32.500 -0.125 0.000 0.716 161 K HN 0.433 nan 8.250 nan 0.000 0.446 162 K N 0.024 120.317 120.400 -0.178 0.000 2.283 162 K HA -0.103 4.217 4.320 -0.001 0.000 0.202 162 K C 2.223 178.736 176.600 -0.146 0.000 1.048 162 K CA 0.822 57.003 56.287 -0.176 0.000 0.948 162 K CB 0.088 32.523 32.500 -0.109 0.000 0.742 162 K HN 0.114 nan 8.250 nan 0.000 0.458 163 Q N 0.610 120.348 119.800 -0.103 0.000 2.083 163 Q HA -0.011 4.329 4.340 -0.001 0.000 0.198 163 Q C 2.134 178.107 176.000 -0.044 0.000 0.969 163 Q CA 1.122 56.888 55.803 -0.061 0.000 0.838 163 Q CB -0.058 28.661 28.738 -0.031 0.000 0.900 163 Q HN 0.341 nan 8.270 nan 0.000 0.436 164 L N -0.195 121.006 121.223 -0.037 0.000 2.083 164 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 164 L C 2.405 179.312 176.870 0.062 0.000 1.083 164 L CA 0.638 55.555 54.840 0.128 0.000 0.752 164 L CB -0.656 41.550 42.059 0.246 0.000 0.899 164 L HN 0.007 nan 8.230 nan 0.000 0.433 165 V N 0.215 119.886 119.914 -0.406 0.000 2.252 165 V HA -0.348 3.771 4.120 -0.001 0.000 0.249 165 V C 2.548 178.640 176.094 -0.004 0.000 1.056 165 V CA 1.975 64.078 62.300 -0.327 0.000 1.022 165 V CB -0.585 31.003 31.823 -0.392 0.000 0.641 165 V HN 0.440 nan 8.190 nan 0.000 0.445 166 K N -0.280 120.097 120.400 -0.039 0.000 2.009 166 K HA -0.300 4.019 4.320 -0.001 0.000 0.210 166 K C 2.332 178.927 176.600 -0.009 0.000 1.049 166 K CA 2.144 58.421 56.287 -0.017 0.000 0.929 166 K CB -0.338 32.139 32.500 -0.038 0.000 0.714 166 K HN 0.544 nan 8.250 nan 0.000 0.440 167 Q N 0.110 119.889 119.800 -0.035 0.000 2.096 167 Q HA -0.166 4.174 4.340 -0.001 0.000 0.204 167 Q C 1.173 177.005 176.000 -0.280 0.000 0.982 167 Q CA 1.643 57.338 55.803 -0.180 0.000 0.850 167 Q CB 0.021 28.612 28.738 -0.245 0.000 0.901 167 Q HN 0.268 nan 8.270 nan 0.000 0.422 168 F N 0.455 120.471 119.950 0.109 0.000 2.693 168 F HA 0.193 4.719 4.527 -0.000 0.000 0.303 168 F C 0.285 176.187 175.800 0.170 0.000 1.097 168 F CA -0.086 58.008 58.000 0.157 0.000 1.330 168 F CB 0.453 39.593 39.000 0.235 0.000 1.067 168 F HN -0.205 nan 8.300 nan 0.000 0.565 169 T N 1.557 116.242 114.554 0.220 0.000 2.831 169 T HA -0.077 4.272 4.350 -0.001 0.000 0.291 169 T C 0.493 175.247 174.700 0.089 0.000 0.981 169 T CA 0.369 62.563 62.100 0.155 0.000 1.174 169 T CB -0.073 68.840 68.868 0.074 0.000 0.929 169 T HN 0.065 nan 8.240 nan 0.000 0.532 170 N N 4.415 123.150 118.700 0.057 0.000 2.765 170 N HA 0.289 5.029 4.740 -0.001 0.000 0.277 170 N C -2.145 173.300 175.510 -0.107 0.000 1.750 170 N CA -2.138 50.903 53.050 -0.015 0.000 0.827 170 N CB 1.157 39.665 38.487 0.035 0.000 1.200 170 N HN 0.207 nan 8.380 nan 0.000 0.494 171 P HA -0.082 nan 4.420 nan 0.000 0.215 171 P C 0.834 178.087 177.300 -0.078 0.000 1.153 171 P CA 1.280 64.330 63.100 -0.084 0.000 0.853 171 P CB 0.584 32.252 31.700 -0.053 0.000 0.788 172 E N -0.849 119.304 120.200 -0.077 0.000 2.072 172 E HA -0.061 4.289 4.350 -0.001 0.000 0.190 172 E C 1.896 178.450 176.600 -0.076 0.000 0.982 172 E CA 0.772 57.131 56.400 -0.068 0.000 0.803 172 E CB -0.448 29.206 29.700 -0.078 0.000 0.755 172 E HN 0.162 nan 8.360 nan 0.000 0.453 173 L N 0.522 121.661 121.223 -0.139 0.000 2.179 173 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 173 L C 2.474 179.367 176.870 0.038 0.000 1.096 173 L CA 0.831 55.546 54.840 -0.208 0.000 0.779 173 L CB -0.989 40.764 42.059 -0.510 0.000 0.922 173 L HN 0.307 nan 8.230 nan 0.000 0.443 174 C N 0.155 119.411 119.300 -0.074 0.000 2.413 174 C HA -0.200 4.260 4.460 -0.001 0.000 0.276 174 C C 2.585 177.633 174.990 0.097 0.000 1.248 174 C CA 1.052 60.016 59.018 -0.090 0.000 1.742 174 C CB -0.641 26.822 27.740 -0.461 0.000 2.017 174 C HN 0.566 nan 8.230 nan 0.000 0.481 175 D N 0.710 121.137 120.400 0.044 0.000 2.104 175 D HA -0.141 4.499 4.640 -0.001 0.000 0.194 175 D C 1.792 178.170 176.300 0.130 0.000 0.994 175 D CA 1.429 55.475 54.000 0.077 0.000 0.830 175 D CB -0.281 40.539 40.800 0.033 0.000 0.959 175 D HN 0.492 nan 8.370 nan 0.000 0.452 176 I N 0.094 120.755 120.570 0.153 0.000 2.118 176 I HA -0.329 3.840 4.170 -0.001 0.000 0.241 176 I C 2.378 178.631 176.117 0.226 0.000 1.070 176 I CA 1.669 63.092 61.300 0.205 0.000 1.327 176 I CB -0.619 37.556 38.000 0.293 0.000 1.034 176 I HN 0.119 nan 8.210 nan 0.000 0.405 177 T N -0.169 114.551 114.554 0.277 0.000 2.708 177 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 177 T C 1.742 176.554 174.700 0.187 0.000 1.037 177 T CA 1.475 63.685 62.100 0.183 0.000 1.146 177 T CB -0.369 68.608 68.868 0.181 0.000 0.865 177 T HN 0.387 nan 8.240 nan 0.000 0.435 178 E N 0.734 121.083 120.200 0.249 0.000 2.130 178 E HA -0.158 4.192 4.350 -0.001 0.000 0.196 178 E C 2.548 179.315 176.600 0.279 0.000 0.998 178 E CA 1.085 57.656 56.400 0.286 0.000 0.806 178 E CB -0.071 29.768 29.700 0.230 0.000 0.738 178 E HN 0.405 nan 8.360 nan 0.000 0.459 179 R N -0.026 120.603 120.500 0.214 0.000 2.052 179 R HA 0.040 4.380 4.340 -0.001 0.000 0.224 179 R C 2.496 178.923 176.300 0.212 0.000 1.149 179 R CA 0.809 57.031 56.100 0.203 0.000 0.962 179 R CB -0.211 30.180 30.300 0.153 0.000 0.856 179 R HN 0.148 nan 8.270 nan 0.000 0.433 180 L N 0.454 121.777 121.223 0.166 0.000 2.072 180 L HA -0.074 4.266 4.340 -0.001 0.000 0.205 180 L C 2.555 179.470 176.870 0.075 0.000 1.079 180 L CA 0.881 55.796 54.840 0.125 0.000 0.752 180 L CB -0.443 41.676 42.059 0.100 0.000 0.906 180 L HN 0.150 nan 8.230 nan 0.000 0.436 181 V N -2.294 117.623 119.914 0.004 0.000 2.725 181 V HA -0.076 4.043 4.120 -0.001 0.000 0.247 181 V C 1.791 177.796 176.094 -0.148 0.000 1.058 181 V CA 1.216 63.411 62.300 -0.174 0.000 1.080 181 V CB -0.058 31.548 31.823 -0.361 0.000 0.713 181 V HN 0.238 nan 8.190 nan 0.000 0.465 182 F N 0.467 120.550 119.950 0.222 0.000 2.717 182 F HA 0.312 4.839 4.527 -0.001 0.000 0.297 182 F C 1.966 177.977 175.800 0.352 0.000 1.113 182 F CA 1.096 59.258 58.000 0.271 0.000 1.319 182 F CB 0.412 39.484 39.000 0.119 0.000 1.097 182 F HN 0.183 nan 8.300 nan 0.000 0.595 183 T N -2.179 112.692 114.554 0.529 0.000 3.321 183 T HA 0.022 4.372 4.350 -0.001 0.000 0.251 183 T C 1.130 176.135 174.700 0.508 0.000 0.999 183 T CA 0.296 62.693 62.100 0.496 0.000 1.186 183 T CB -0.173 68.879 68.868 0.307 0.000 1.163 183 T HN -0.184 nan 8.240 nan 0.000 0.399 184 D N 2.233 122.844 120.400 0.352 0.000 2.117 184 D HA -0.026 4.613 4.640 -0.001 0.000 0.197 184 D C -0.973 175.430 176.300 0.171 0.000 0.987 184 D CA 1.134 55.289 54.000 0.259 0.000 0.829 184 D CB -1.530 39.451 40.800 0.301 0.000 0.961 184 D HN 0.316 nan 8.370 nan 0.000 0.460 185 P HA -0.108 nan 4.420 nan 0.000 0.219 185 P C 0.870 178.147 177.300 -0.039 0.000 1.146 185 P CA 0.889 63.953 63.100 -0.059 0.000 0.808 185 P CB -0.169 31.281 31.700 -0.417 0.000 0.779 186 F N -3.156 116.892 119.950 0.162 0.000 2.797 186 F HA 0.227 4.754 4.527 -0.001 0.000 0.302 186 F C 0.799 176.227 175.800 -0.619 0.000 1.130 186 F CA 0.138 58.115 58.000 -0.038 0.000 1.387 186 F CB -0.241 38.673 39.000 -0.143 0.000 1.107 186 F HN -0.205 nan 8.300 nan 0.000 0.577 187 F N -1.357 118.301 119.950 -0.487 0.000 2.675 187 F HA 0.275 4.802 4.527 -0.001 0.000 0.324 187 F C 0.099 175.026 175.800 -1.455 0.000 1.106 187 F CA -1.667 55.726 58.000 -1.011 0.000 0.970 187 F CB 0.455 38.913 39.000 -0.902 0.000 1.385 187 F HN -0.480 nan 8.300 nan 0.000 0.489 188 D N 0.748 120.458 120.400 -1.149 0.000 2.608 188 D HA 0.090 4.730 4.640 -0.001 0.000 0.224 188 D C -0.500 175.758 176.300 -0.070 0.000 1.123 188 D CA 0.314 53.790 54.000 -0.873 0.000 1.030 188 D CB -0.700 39.742 40.800 -0.596 0.000 1.093 188 D HN 0.451 nan 8.370 nan 0.000 0.497 189 H N -0.335 118.680 119.070 -0.092 0.000 2.502 189 H HA 0.265 4.820 4.556 -0.001 0.000 0.338 189 H C 1.245 176.604 175.328 0.051 0.000 1.155 189 H CA -0.191 55.858 56.048 0.002 0.000 1.237 189 H CB 1.582 31.367 29.762 0.039 0.000 1.534 189 H HN 0.338 nan 8.280 nan 0.000 0.523 190 D N 0.490 120.965 120.400 0.124 0.000 2.218 190 D HA -0.172 4.468 4.640 -0.001 0.000 0.204 190 D C 1.938 178.289 176.300 0.086 0.000 0.976 190 D CA 1.616 55.660 54.000 0.074 0.000 0.853 190 D CB -0.663 40.148 40.800 0.019 0.000 0.939 190 D HN 0.678 nan 8.370 nan 0.000 0.481 191 T N -2.692 111.934 114.554 0.119 0.000 3.055 191 T HA 0.001 4.351 4.350 -0.001 0.000 0.265 191 T C 0.896 175.677 174.700 0.135 0.000 1.111 191 T CA 0.078 62.244 62.100 0.109 0.000 1.118 191 T CB -0.261 68.678 68.868 0.118 0.000 0.909 191 T HN 0.241 nan 8.240 nan 0.000 0.501 192 N N 2.867 121.685 118.700 0.196 0.000 2.415 192 N HA 0.355 5.095 4.740 -0.001 0.000 0.248 192 N C -0.880 174.732 175.510 0.171 0.000 1.271 192 N CA 0.139 53.350 53.050 0.269 0.000 0.913 192 N CB 0.801 39.570 38.487 0.470 0.000 1.129 192 N HN 0.430 nan 8.380 nan 0.000 0.444 193 D N 0.563 121.107 120.400 0.240 0.000 2.470 193 D HA 0.330 4.970 4.640 -0.001 0.000 0.233 193 D C -1.651 174.823 176.300 0.291 0.000 1.372 193 D CA -0.482 53.572 54.000 0.090 0.000 0.994 193 D CB -0.110 40.682 40.800 -0.012 0.000 1.377 193 D HN 0.369 nan 8.370 nan 0.000 0.586 194 F N -0.005 120.042 119.950 0.162 0.000 2.631 194 F HA 0.699 5.225 4.527 -0.001 0.000 0.308 194 F C -0.218 175.643 175.800 0.101 0.000 1.097 194 F CA -1.251 56.825 58.000 0.127 0.000 0.952 194 F CB 0.819 39.846 39.000 0.046 0.000 1.307 194 F HN -0.117 nan 8.300 nan 0.000 0.450 195 E N 1.089 121.484 120.200 0.326 0.000 2.413 195 E HA 0.058 4.408 4.350 -0.001 0.000 0.263 195 E C 0.609 177.409 176.600 0.332 0.000 1.015 195 E CA 0.143 56.706 56.400 0.271 0.000 0.916 195 E CB 0.666 30.528 29.700 0.271 0.000 0.947 195 E HN 0.698 nan 8.360 nan 0.000 0.440 196 E N 2.016 122.348 120.200 0.221 0.000 2.153 196 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 196 E C 0.940 177.649 176.600 0.182 0.000 0.988 196 E CA 1.186 57.702 56.400 0.194 0.000 0.811 196 E CB 0.065 29.830 29.700 0.109 0.000 0.746 196 E HN 0.487 nan 8.360 nan 0.000 0.466 197 E N -0.416 119.907 120.200 0.205 0.000 2.265 197 E HA -0.106 4.244 4.350 -0.001 0.000 0.196 197 E C 1.696 178.381 176.600 0.142 0.000 0.996 197 E CA 0.575 57.076 56.400 0.168 0.000 0.832 197 E CB -0.086 29.752 29.700 0.230 0.000 0.756 197 E HN 0.296 nan 8.360 nan 0.000 0.491 198 L N -0.160 121.159 121.223 0.159 0.000 2.418 198 L HA 0.049 4.388 4.340 -0.001 0.000 0.218 198 L C 2.363 179.179 176.870 -0.089 0.000 1.125 198 L CA 0.201 55.119 54.840 0.130 0.000 0.835 198 L CB -0.116 41.968 42.059 0.042 0.000 0.953 198 L HN 0.083 nan 8.230 nan 0.000 0.454 199 R N 1.068 121.532 120.500 -0.060 0.000 2.134 199 R HA -0.224 4.115 4.340 -0.001 0.000 0.248 199 R C -0.582 175.490 176.300 -0.380 0.000 1.143 199 R CA 2.211 58.203 56.100 -0.180 0.000 0.957 199 R CB -1.179 29.147 30.300 0.044 0.000 0.867 199 R HN 0.200 nan 8.270 nan 0.000 0.441 200 P HA -0.151 nan 4.420 nan 0.000 0.215 200 P C 0.677 177.596 177.300 -0.634 0.000 1.153 200 P CA 1.610 64.348 63.100 -0.603 0.000 0.853 200 P CB -0.120 31.070 31.700 -0.849 0.000 0.788 201 F N -1.580 118.201 119.950 -0.282 0.000 2.293 201 F HA -0.089 4.438 4.527 -0.001 0.000 0.297 201 F C 2.279 177.808 175.800 -0.453 0.000 1.089 201 F CA 0.496 58.309 58.000 -0.312 0.000 1.377 201 F CB -1.425 37.409 39.000 -0.278 0.000 1.051 201 F HN -0.288 nan 8.300 nan 0.000 0.511 202 V N 0.291 119.898 119.914 -0.511 0.000 2.343 202 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 202 V C 2.132 177.540 176.094 -1.144 0.000 1.051 202 V CA 1.958 63.679 62.300 -0.964 0.000 1.036 202 V CB -0.569 30.364 31.823 -1.484 0.000 0.654 202 V HN 0.322 nan 8.190 nan 0.000 0.451 203 E N -0.165 119.534 120.200 -0.837 0.000 2.150 203 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 203 E C 2.231 178.688 176.600 -0.237 0.000 0.985 203 E CA 1.030 57.140 56.400 -0.484 0.000 0.814 203 E CB -0.099 29.457 29.700 -0.241 0.000 0.752 203 E HN 0.535 nan 8.360 nan 0.000 0.466 204 K N 0.923 121.175 120.400 -0.248 0.000 2.063 204 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 204 K C 2.159 178.697 176.600 -0.103 0.000 1.048 204 K CA 0.897 57.103 56.287 -0.135 0.000 0.928 204 K CB -0.061 32.377 32.500 -0.104 0.000 0.713 204 K HN 0.043 nan 8.250 nan 0.000 0.442 205 L N 0.186 121.303 121.223 -0.178 0.000 2.027 205 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 205 L C 1.822 178.731 176.870 0.065 0.000 1.074 205 L CA 1.567 56.353 54.840 -0.090 0.000 0.745 205 L CB -0.562 41.385 42.059 -0.186 0.000 0.898 205 L HN 0.305 nan 8.230 nan 0.000 0.433 206 W N 0.272 121.497 121.300 -0.125 0.000 2.342 206 W HA -0.166 4.493 4.660 -0.001 0.000 0.297 206 W C 2.158 178.598 176.519 -0.132 0.000 1.213 206 W CA 0.967 58.219 57.345 -0.156 0.000 1.251 206 W CB -1.346 28.043 29.460 -0.118 0.000 1.136 206 W HN 0.333 nan 8.180 nan 0.000 0.526 207 N N -0.034 118.746 118.700 0.133 0.000 2.398 207 N HA -0.075 4.665 4.740 -0.001 0.000 0.188 207 N C 0.158 175.684 175.510 0.026 0.000 1.122 207 N CA 0.356 53.445 53.050 0.064 0.000 0.866 207 N CB -0.426 38.089 38.487 0.048 0.000 0.970 207 N HN -0.021 nan 8.380 nan 0.000 0.462 208 N N 1.673 120.387 118.700 0.022 0.000 2.439 208 N HA 0.028 4.767 4.740 -0.001 0.000 0.243 208 N C 0.026 175.536 175.510 0.000 0.000 1.088 208 N CA -0.014 53.041 53.050 0.009 0.000 0.940 208 N CB 0.762 39.257 38.487 0.013 0.000 1.180 208 N HN -0.076 nan 8.380 nan 0.000 0.505 209 D N 0.781 121.180 120.400 -0.003 0.000 2.144 209 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 209 D C 1.753 178.046 176.300 -0.011 0.000 0.978 209 D CA 1.301 55.297 54.000 -0.007 0.000 0.833 209 D CB 0.114 40.916 40.800 0.003 0.000 0.961 209 D HN 0.651 nan 8.370 nan 0.000 0.470 210 S N -0.212 115.483 115.700 -0.009 0.000 2.406 210 S HA -0.074 4.395 4.470 -0.001 0.000 0.228 210 S C 2.114 176.705 174.600 -0.016 0.000 1.020 210 S CA 0.673 58.866 58.200 -0.011 0.000 0.965 210 S CB -0.439 62.754 63.200 -0.011 0.000 0.798 210 S HN 0.119 nan 8.310 nan 0.000 0.488 211 V N 1.585 121.493 119.914 -0.009 0.000 2.453 211 V HA -0.028 4.091 4.120 -0.001 0.000 0.247 211 V C 2.370 178.431 176.094 -0.055 0.000 1.048 211 V CA 1.850 64.148 62.300 -0.003 0.000 1.049 211 V CB -0.573 31.278 31.823 0.048 0.000 0.672 211 V HN 0.484 nan 8.190 nan 0.000 0.457 212 K N -0.349 120.010 120.400 -0.069 0.000 2.155 212 K HA 0.006 4.326 4.320 -0.001 0.000 0.203 212 K C 1.960 178.491 176.600 -0.114 0.000 1.052 212 K CA 1.597 57.789 56.287 -0.159 0.000 0.948 212 K CB -0.206 32.208 32.500 -0.143 0.000 0.728 212 K HN 0.462 nan 8.250 nan 0.000 0.448 213 I N 1.316 121.856 120.570 -0.051 0.000 2.208 213 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 213 I C 2.100 178.198 176.117 -0.031 0.000 1.097 213 I CA 1.151 62.437 61.300 -0.022 0.000 1.363 213 I CB -0.112 37.883 38.000 -0.008 0.000 1.051 213 I HN 0.161 nan 8.210 nan 0.000 0.413 214 E N 0.847 121.020 120.200 -0.045 0.000 2.072 214 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 214 E C 2.329 178.902 176.600 -0.045 0.000 0.985 214 E CA 1.341 57.719 56.400 -0.037 0.000 0.801 214 E CB -0.348 29.334 29.700 -0.030 0.000 0.750 214 E HN 0.474 nan 8.360 nan 0.000 0.452 215 A N 1.436 124.179 122.820 -0.128 0.000 1.972 215 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 215 A C 2.383 179.938 177.584 -0.048 0.000 1.169 215 A CA 1.862 53.784 52.037 -0.191 0.000 0.635 215 A CB -0.456 18.049 19.000 -0.824 0.000 0.810 215 A HN 0.252 nan 8.150 nan 0.000 0.446 216 A N 0.036 122.826 122.820 -0.050 0.000 1.898 216 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 216 A C 2.103 179.707 177.584 0.034 0.000 1.181 216 A CA 1.721 53.767 52.037 0.016 0.000 0.620 216 A CB -0.387 18.628 19.000 0.025 0.000 0.819 216 A HN 0.547 nan 8.150 nan 0.000 0.442 217 K N -0.350 120.067 120.400 0.028 0.000 2.057 217 K HA -0.025 4.295 4.320 -0.001 0.000 0.207 217 K C 1.841 178.480 176.600 0.065 0.000 1.049 217 K CA 1.378 57.689 56.287 0.040 0.000 0.931 217 K CB -0.398 32.117 32.500 0.026 0.000 0.714 217 K HN 0.434 nan 8.250 nan 0.000 0.440 218 L N 1.285 122.557 121.223 0.083 0.000 2.093 218 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 218 L C 2.645 179.622 176.870 0.179 0.000 1.085 218 L CA 1.235 56.183 54.840 0.180 0.000 0.755 218 L CB -0.339 41.858 42.059 0.231 0.000 0.904 218 L HN 0.170 nan 8.230 nan 0.000 0.435 219 K N 0.411 120.789 120.400 -0.037 0.000 2.026 219 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 219 K C 2.364 178.888 176.600 -0.127 0.000 1.048 219 K CA 1.283 57.316 56.287 -0.423 0.000 0.929 219 K CB -0.047 32.387 32.500 -0.111 0.000 0.713 219 K HN -0.007 nan 8.250 nan 0.000 0.439 220 K N 0.853 121.252 120.400 -0.002 0.000 2.074 220 K HA -0.155 4.165 4.320 -0.001 0.000 0.209 220 K C 2.136 178.782 176.600 0.078 0.000 1.048 220 K CA 1.820 58.131 56.287 0.040 0.000 0.926 220 K CB -0.438 32.090 32.500 0.047 0.000 0.713 220 K HN 0.140 nan 8.250 nan 0.000 0.444 221 S N -0.008 115.770 115.700 0.130 0.000 2.356 221 S HA -0.146 4.323 4.470 -0.001 0.000 0.223 221 S C 1.852 176.587 174.600 0.226 0.000 1.032 221 S CA 1.088 59.414 58.200 0.211 0.000 1.005 221 S CB -0.487 62.897 63.200 0.307 0.000 0.867 221 S HN 0.417 nan 8.310 nan 0.000 0.449 222 F N 1.881 121.845 119.950 0.023 0.000 2.120 222 F HA -0.057 4.469 4.527 -0.001 0.000 0.300 222 F C 1.800 177.606 175.800 0.009 0.000 1.095 222 F CA 1.508 59.451 58.000 -0.095 0.000 1.249 222 F CB -0.279 38.391 39.000 -0.550 0.000 0.995 222 F HN 0.208 nan 8.300 nan 0.000 0.480 223 L N -0.830 120.425 121.223 0.053 0.000 2.240 223 L HA -0.107 4.233 4.340 -0.001 0.000 0.211 223 L C 2.134 179.013 176.870 0.016 0.000 1.106 223 L CA 1.651 56.500 54.840 0.015 0.000 0.793 223 L CB -0.586 41.498 42.059 0.042 0.000 0.927 223 L HN 0.349 nan 8.230 nan 0.000 0.446 224 T N -7.227 107.351 114.554 0.038 0.000 2.954 224 T HA 0.118 4.467 4.350 -0.001 0.000 0.252 224 T C 0.887 175.617 174.700 0.051 0.000 0.983 224 T CA -0.181 61.946 62.100 0.044 0.000 0.941 224 T CB 0.159 69.056 68.868 0.048 0.000 1.141 224 T HN -0.027 nan 8.240 nan 0.000 0.500 225 S N 2.541 118.279 115.700 0.064 0.000 3.036 225 S HA 0.627 5.097 4.470 -0.001 0.000 0.301 225 S C 0.515 175.136 174.600 0.035 0.000 1.205 225 S CA -0.480 57.766 58.200 0.077 0.000 0.999 225 S CB 0.193 63.481 63.200 0.146 0.000 1.337 225 S HN 0.679 nan 8.310 nan 0.000 0.515 226 A N 3.050 125.893 122.820 0.039 0.000 3.091 226 A HA 0.247 4.567 4.320 -0.001 0.000 0.264 226 A C 1.112 178.757 177.584 0.102 0.000 1.673 226 A CA -0.459 51.615 52.037 0.061 0.000 1.362 226 A CB -0.290 18.745 19.000 0.058 0.000 1.137 226 A HN 0.763 nan 8.150 nan 0.000 0.617 227 E N -0.066 120.169 120.200 0.058 0.000 2.086 227 E HA 0.023 4.373 4.350 -0.001 0.000 0.190 227 E C 0.666 177.296 176.600 0.049 0.000 0.975 227 E CA 1.020 57.452 56.400 0.053 0.000 0.813 227 E CB 0.252 30.006 29.700 0.091 0.000 0.768 227 E HN 0.539 nan 8.360 nan 0.000 0.457 228 T N -0.799 113.707 114.554 -0.081 0.000 2.769 228 T HA 0.313 4.663 4.350 -0.001 0.000 0.306 228 T C -2.010 172.105 174.700 -0.975 0.000 1.400 228 T CA -0.809 61.088 62.100 -0.338 0.000 1.007 228 T CB 1.081 69.864 68.868 -0.142 0.000 1.392 228 T HN -0.016 nan 8.240 nan 0.000 0.500 229 L N 4.477 124.948 121.223 -1.253 0.000 2.385 229 L HA 0.591 4.930 4.340 -0.001 0.000 0.281 229 L C -0.050 176.471 176.870 -0.581 0.000 1.106 229 L CA -0.041 54.098 54.840 -1.168 0.000 0.856 229 L CB -0.697 40.736 42.059 -1.043 0.000 1.186 229 L HN 0.578 nan 8.230 nan 0.000 0.453 230 I N 0.933 121.212 120.570 -0.484 0.000 2.783 230 I HA 0.332 4.502 4.170 -0.001 0.000 0.312 230 I C 1.089 177.221 176.117 0.025 0.000 0.988 230 I CA -0.623 60.574 61.300 -0.173 0.000 1.182 230 I CB 1.020 38.934 38.000 -0.143 0.000 1.368 230 I HN 0.638 nan 8.210 nan 0.000 0.511 231 H N 3.155 122.298 119.070 0.122 0.000 2.333 231 H HA 0.012 4.567 4.556 -0.000 0.000 0.302 231 H C 1.558 177.074 175.328 0.314 0.000 1.075 231 H CA 2.039 58.222 56.048 0.224 0.000 1.348 231 H CB 0.201 30.129 29.762 0.277 0.000 1.393 231 H HN 1.037 nan 8.280 nan 0.000 0.509 232 G N 0.572 109.731 108.800 0.597 0.000 2.176 232 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.253 232 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.253 232 G C 0.207 175.454 174.900 0.578 0.000 0.979 232 G CA 0.758 46.242 45.100 0.641 0.000 0.641 232 G HN 0.593 nan 8.290 nan 0.000 0.530 233 D N -0.987 119.792 120.400 0.632 0.000 3.404 233 D HA 0.215 4.854 4.640 -0.001 0.000 0.329 233 D C 0.128 176.573 176.300 0.242 0.000 1.421 233 D CA -0.531 53.658 54.000 0.315 0.000 0.742 233 D CB -0.290 40.514 40.800 0.006 0.000 1.290 233 D HN 0.195 nan 8.370 nan 0.000 0.600 234 L N 3.011 124.261 121.223 0.046 0.000 2.536 234 L HA 0.322 4.662 4.340 -0.001 0.000 0.242 234 L C -0.255 176.573 176.870 -0.069 0.000 1.280 234 L CA -0.182 54.461 54.840 -0.328 0.000 1.221 234 L CB -1.311 40.495 42.059 -0.422 0.000 1.449 234 L HN 0.253 nan 8.230 nan 0.000 0.405 235 H N -2.077 116.968 119.070 -0.042 0.000 2.523 235 H HA 0.481 5.037 4.556 -0.001 0.000 0.345 235 H C 1.260 176.592 175.328 0.006 0.000 1.261 235 H CA -0.174 55.867 56.048 -0.011 0.000 1.343 235 H CB 0.174 29.909 29.762 -0.046 0.000 1.650 235 H HN 0.249 nan 8.280 nan 0.000 0.591 236 T N -3.066 111.544 114.554 0.094 0.000 2.977 236 T HA -0.054 4.296 4.350 -0.001 0.000 0.271 236 T C 1.925 176.603 174.700 -0.038 0.000 1.105 236 T CA 0.675 62.791 62.100 0.027 0.000 1.116 236 T CB -0.752 68.121 68.868 0.008 0.000 0.878 236 T HN 0.788 nan 8.240 nan 0.000 0.509 237 G N 0.489 109.334 108.800 0.075 0.000 2.813 237 G HA2 0.106 4.066 3.960 -0.001 0.000 0.209 237 G HA3 0.106 4.066 3.960 -0.001 0.000 0.209 237 G C 1.216 175.950 174.900 -0.277 0.000 1.150 237 G CA 0.029 45.125 45.100 -0.006 0.000 0.785 237 G HN 0.540 nan 8.290 nan 0.000 0.535 238 S N 0.160 115.518 115.700 -0.569 0.000 2.583 238 S HA 0.422 4.892 4.470 -0.001 0.000 0.239 238 S C 0.085 174.506 174.600 -0.298 0.000 0.966 238 S CA -0.203 57.756 58.200 -0.402 0.000 0.973 238 S CB -0.014 62.928 63.200 -0.429 0.000 0.794 238 S HN 0.251 nan 8.310 nan 0.000 0.463 239 I N 0.766 121.154 120.570 -0.304 0.000 2.533 239 I HA 0.439 4.608 4.170 -0.001 0.000 0.290 239 I C -1.207 174.741 176.117 -0.281 0.000 1.056 239 I CA -0.719 60.430 61.300 -0.252 0.000 1.057 239 I CB 1.870 39.738 38.000 -0.220 0.000 1.240 239 I HN -0.013 nan 8.210 nan 0.000 0.423 240 F N 4.153 123.999 119.950 -0.173 0.000 2.404 240 F HA 0.769 5.296 4.527 -0.001 0.000 0.339 240 F C 0.423 176.083 175.800 -0.234 0.000 1.105 240 F CA -0.248 57.647 58.000 -0.175 0.000 1.087 240 F CB 1.814 40.726 39.000 -0.147 0.000 1.143 240 F HN 0.461 nan 8.300 nan 0.000 0.491 241 A N 2.225 124.994 122.820 -0.086 0.000 2.515 241 A HA 0.826 5.146 4.320 -0.001 0.000 0.298 241 A C -0.929 176.509 177.584 -0.244 0.000 1.059 241 A CA -0.274 51.538 52.037 -0.376 0.000 0.698 241 A CB 1.570 19.926 19.000 -1.074 0.000 1.289 241 A HN 0.792 nan 8.150 nan 0.000 0.404 242 S N -0.179 115.471 115.700 -0.082 0.000 2.840 242 S HA 0.746 5.216 4.470 -0.001 0.000 0.307 242 S C 1.127 175.879 174.600 0.252 0.000 1.180 242 S CA 0.516 58.818 58.200 0.170 0.000 0.846 242 S CB 0.613 63.924 63.200 0.185 0.000 1.233 242 S HN 1.652 nan 8.310 nan 0.000 0.548 243 E N 0.312 120.627 120.200 0.191 0.000 2.097 243 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 243 E C 1.556 178.134 176.600 -0.037 0.000 1.000 243 E CA 2.233 58.623 56.400 -0.017 0.000 0.804 243 E CB -1.221 28.294 29.700 -0.307 0.000 0.740 243 E HN 0.756 nan 8.360 nan 0.000 0.454 244 H N -0.983 118.268 119.070 0.301 0.000 2.874 244 H HA 0.388 4.943 4.556 -0.001 0.000 0.264 244 H C -0.010 175.496 175.328 0.297 0.000 1.007 244 H CA 0.189 56.411 56.048 0.291 0.000 1.207 244 H CB 1.074 30.942 29.762 0.178 0.000 1.487 244 H HN 0.491 nan 8.280 nan 0.000 0.505 245 E N 0.929 121.329 120.200 0.333 0.000 2.288 245 E HA 0.453 4.803 4.350 -0.001 0.000 0.268 245 E C -0.767 175.925 176.600 0.152 0.000 0.885 245 E CA -0.541 55.980 56.400 0.202 0.000 0.767 245 E CB 2.684 32.477 29.700 0.156 0.000 1.220 245 E HN -0.087 nan 8.360 nan 0.000 0.427 246 T N 2.441 117.027 114.554 0.053 0.000 2.916 246 T HA 0.440 4.790 4.350 -0.001 0.000 0.298 246 T C -1.010 173.650 174.700 -0.066 0.000 1.031 246 T CA -1.009 61.101 62.100 0.017 0.000 0.993 246 T CB 1.223 70.171 68.868 0.133 0.000 1.045 246 T HN 0.142 nan 8.240 nan 0.000 0.454 247 K N 2.193 122.558 120.400 -0.059 0.000 2.535 247 K HA 0.556 4.876 4.320 -0.001 0.000 0.250 247 K C -1.164 175.368 176.600 -0.112 0.000 0.948 247 K CA -0.663 55.587 56.287 -0.062 0.000 0.796 247 K CB 2.687 35.193 32.500 0.010 0.000 1.216 247 K HN 0.371 nan 8.250 nan 0.000 0.432 248 V N 4.560 124.332 119.914 -0.237 0.000 2.481 248 V HA 0.528 4.648 4.120 -0.001 0.000 0.286 248 V C 0.490 176.539 176.094 -0.074 0.000 1.042 248 V CA -0.696 61.401 62.300 -0.340 0.000 0.928 248 V CB 1.085 32.339 31.823 -0.948 0.000 0.986 248 V HN 0.742 nan 8.190 nan 0.000 0.462 249 I N 0.038 120.622 120.570 0.022 0.000 3.239 249 I HA 0.748 4.917 4.170 -0.001 0.000 0.314 249 I C -0.108 176.122 176.117 0.190 0.000 1.126 249 I CA -0.943 60.430 61.300 0.121 0.000 0.973 249 I CB 2.017 40.109 38.000 0.154 0.000 1.252 249 I HN 0.535 nan 8.210 nan 0.000 0.463 250 D N 1.858 122.340 120.400 0.138 0.000 2.718 250 D HA -0.085 4.554 4.640 -0.001 0.000 0.242 250 D C -2.003 174.304 176.300 0.011 0.000 1.123 250 D CA 0.467 54.544 54.000 0.127 0.000 0.690 250 D CB -0.473 40.423 40.800 0.160 0.000 1.059 250 D HN 0.591 nan 8.370 nan 0.000 0.429 251 P HA 0.073 nan 4.420 nan 0.000 0.235 251 P C 0.914 178.171 177.300 -0.072 0.000 1.725 251 P CA 0.024 62.843 63.100 -0.469 0.000 0.894 251 P CB 0.145 31.673 31.700 -0.288 0.000 1.704 252 E N -0.407 119.829 120.200 0.059 0.000 2.130 252 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 252 E C 0.550 177.154 176.600 0.008 0.000 0.998 252 E CA 1.242 57.666 56.400 0.040 0.000 0.806 252 E CB -0.340 29.364 29.700 0.007 0.000 0.738 252 E HN 0.365 nan 8.360 nan 0.000 0.459 253 F N 0.360 120.357 119.950 0.078 0.000 2.773 253 F HA 0.192 4.719 4.527 -0.000 0.000 0.304 253 F C 0.878 176.826 175.800 0.245 0.000 1.129 253 F CA -0.271 57.823 58.000 0.158 0.000 1.378 253 F CB 0.049 39.185 39.000 0.227 0.000 1.095 253 F HN -0.148 nan 8.300 nan 0.000 0.565 254 A N 1.279 124.284 122.820 0.309 0.000 2.540 254 A HA 0.406 4.725 4.320 -0.001 0.000 0.239 254 A C -0.298 177.531 177.584 0.408 0.000 1.061 254 A CA 0.279 52.473 52.037 0.261 0.000 0.758 254 A CB -0.504 18.555 19.000 0.097 0.000 0.991 254 A HN 0.459 nan 8.150 nan 0.000 0.502 255 F N -0.617 119.333 119.950 0.001 0.000 2.858 255 F HA 0.525 5.052 4.527 -0.001 0.000 0.319 255 F C -1.497 174.254 175.800 -0.082 0.000 1.166 255 F CA -1.521 56.509 58.000 0.050 0.000 0.899 255 F CB 0.875 39.892 39.000 0.029 0.000 1.332 255 F HN 0.368 nan 8.300 nan 0.000 0.461 256 Y N 1.803 121.935 120.300 -0.281 0.000 2.539 256 Y HA 0.566 5.116 4.550 -0.001 0.000 0.352 256 Y C 0.704 176.139 175.900 -0.775 0.000 1.004 256 Y CA 0.892 58.736 58.100 -0.426 0.000 1.278 256 Y CB 0.771 39.147 38.460 -0.140 0.000 1.136 256 Y HN 0.904 nan 8.280 nan 0.000 0.528 257 G N 4.068 112.295 108.800 -0.955 0.000 2.975 257 G HA2 0.515 4.474 3.960 -0.001 0.000 0.291 257 G HA3 0.515 4.474 3.960 -0.001 0.000 0.291 257 G C -3.237 171.470 174.900 -0.322 0.000 1.334 257 G CA -1.830 42.794 45.100 -0.793 0.000 0.843 257 G HN 0.149 nan 8.290 nan 0.000 0.548 258 P HA 0.284 nan 4.420 nan 0.000 0.276 258 P C 0.839 178.245 177.300 0.177 0.000 1.230 258 P CA -0.304 62.884 63.100 0.146 0.000 0.776 258 P CB 1.190 33.130 31.700 0.400 0.000 0.888 259 I N 2.132 122.822 120.570 0.200 0.000 2.335 259 I HA -0.222 3.948 4.170 -0.001 0.000 0.251 259 I C 2.434 178.666 176.117 0.193 0.000 1.129 259 I CA 2.088 63.503 61.300 0.193 0.000 1.402 259 I CB -0.851 37.302 38.000 0.254 0.000 1.069 259 I HN 0.497 nan 8.210 nan 0.000 0.424 260 G N -0.189 108.787 108.800 0.293 0.000 2.509 260 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 260 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 260 G C 1.517 176.665 174.900 0.412 0.000 1.124 260 G CA 0.072 45.360 45.100 0.313 0.000 0.776 260 G HN 0.331 nan 8.290 nan 0.000 0.547 261 F N 1.840 121.920 119.950 0.216 0.000 2.084 261 F HA -0.056 4.471 4.527 -0.001 0.000 0.296 261 F C 2.215 178.060 175.800 0.074 0.000 1.111 261 F CA 1.808 59.805 58.000 -0.005 0.000 1.224 261 F CB 0.098 38.979 39.000 -0.198 0.000 0.991 261 F HN 0.077 nan 8.300 nan 0.000 0.471 262 D N -0.020 120.513 120.400 0.222 0.000 2.178 262 D HA -0.147 4.493 4.640 -0.001 0.000 0.201 262 D C 2.471 178.791 176.300 0.033 0.000 0.980 262 D CA 1.405 55.480 54.000 0.125 0.000 0.842 262 D CB -0.546 40.372 40.800 0.196 0.000 0.948 262 D HN 0.234 nan 8.370 nan 0.000 0.472 263 V N 0.893 120.812 119.914 0.007 0.000 2.307 263 V HA -0.130 3.990 4.120 -0.001 0.000 0.245 263 V C 2.598 178.736 176.094 0.074 0.000 1.045 263 V CA 2.020 64.325 62.300 0.009 0.000 1.024 263 V CB -1.124 30.624 31.823 -0.124 0.000 0.651 263 V HN 0.229 nan 8.190 nan 0.000 0.449 264 G N -1.290 107.530 108.800 0.034 0.000 2.433 264 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.216 264 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.216 264 G C 1.560 176.430 174.900 -0.049 0.000 1.186 264 G CA 1.011 46.120 45.100 0.015 0.000 0.779 264 G HN 0.505 nan 8.290 nan 0.000 0.543 265 Q N -0.909 118.768 119.800 -0.204 0.000 2.096 265 Q HA -0.112 4.228 4.340 -0.001 0.000 0.204 265 Q C 2.173 178.154 176.000 -0.032 0.000 0.982 265 Q CA 1.354 57.034 55.803 -0.205 0.000 0.850 265 Q CB -0.241 28.255 28.738 -0.402 0.000 0.901 265 Q HN 0.549 nan 8.270 nan 0.000 0.422 266 F N 0.280 120.160 119.950 -0.117 0.000 2.113 266 F HA -0.162 4.365 4.527 -0.001 0.000 0.297 266 F C 1.822 177.581 175.800 -0.069 0.000 1.103 266 F CA 1.221 59.167 58.000 -0.090 0.000 1.248 266 F CB -0.049 38.896 39.000 -0.091 0.000 0.999 266 F HN 0.019 nan 8.300 nan 0.000 0.475 267 I N 0.498 121.007 120.570 -0.101 0.000 2.208 267 I HA -0.361 3.809 4.170 -0.001 0.000 0.245 267 I C 2.675 178.696 176.117 -0.160 0.000 1.097 267 I CA 1.270 62.447 61.300 -0.204 0.000 1.363 267 I CB -0.835 37.160 38.000 -0.007 0.000 1.051 267 I HN 0.290 nan 8.210 nan 0.000 0.413 268 A N 0.594 123.409 122.820 -0.009 0.000 1.933 268 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 268 A C 2.061 179.625 177.584 -0.034 0.000 1.175 268 A CA 1.707 53.795 52.037 0.086 0.000 0.628 268 A CB -0.698 18.330 19.000 0.046 0.000 0.814 268 A HN 0.462 nan 8.150 nan 0.000 0.444 269 N N -0.156 118.452 118.700 -0.153 0.000 2.381 269 N HA -0.041 4.698 4.740 -0.001 0.000 0.182 269 N C 1.613 176.961 175.510 -0.270 0.000 1.025 269 N CA 1.018 53.961 53.050 -0.178 0.000 0.888 269 N CB -0.186 38.222 38.487 -0.132 0.000 0.965 269 N HN 0.492 nan 8.380 nan 0.000 0.438 270 L N -0.385 120.568 121.223 -0.450 0.000 2.072 270 L HA -0.085 4.254 4.340 -0.001 0.000 0.205 270 L C 1.946 178.595 176.870 -0.369 0.000 1.079 270 L CA 0.941 55.498 54.840 -0.472 0.000 0.752 270 L CB -0.439 41.233 42.059 -0.646 0.000 0.906 270 L HN -0.008 nan 8.230 nan 0.000 0.436 271 F N 0.186 119.953 119.950 -0.306 0.000 2.186 271 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 271 F C 2.295 177.982 175.800 -0.189 0.000 1.090 271 F CA 1.155 58.919 58.000 -0.393 0.000 1.307 271 F CB -0.675 38.009 39.000 -0.528 0.000 1.019 271 F HN -0.081 nan 8.300 nan 0.000 0.489 272 L N -0.297 120.951 121.223 0.041 0.000 2.079 272 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 272 L C 2.452 179.308 176.870 -0.023 0.000 1.081 272 L CA 1.485 56.329 54.840 0.007 0.000 0.752 272 L CB -0.659 41.376 42.059 -0.039 0.000 0.896 272 L HN 0.249 nan 8.230 nan 0.000 0.433 273 N N 0.083 118.742 118.700 -0.069 0.000 2.171 273 N HA -0.163 4.577 4.740 -0.001 0.000 0.184 273 N C 1.938 177.397 175.510 -0.084 0.000 1.021 273 N CA 1.140 54.142 53.050 -0.079 0.000 0.854 273 N CB 0.136 38.564 38.487 -0.098 0.000 0.994 273 N HN 0.299 nan 8.380 nan 0.000 0.426 274 A N 1.951 124.701 122.820 -0.118 0.000 1.903 274 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 274 A C 2.322 179.906 177.584 0.001 0.000 1.191 274 A CA 1.154 53.105 52.037 -0.143 0.000 0.638 274 A CB -0.922 17.933 19.000 -0.241 0.000 0.823 274 A HN 0.367 nan 8.150 nan 0.000 0.451 275 L N 0.340 121.620 121.223 0.095 0.000 2.265 275 L HA -0.147 4.193 4.340 -0.001 0.000 0.215 275 L C 2.772 179.641 176.870 -0.003 0.000 1.117 275 L CA 1.398 56.284 54.840 0.078 0.000 0.782 275 L CB -0.326 41.781 42.059 0.080 0.000 0.914 275 L HN 0.649 nan 8.230 nan 0.000 0.441 276 S N -0.923 114.764 115.700 -0.022 0.000 2.527 276 S HA 0.046 4.516 4.470 -0.001 0.000 0.222 276 S C 1.037 175.613 174.600 -0.040 0.000 0.985 276 S CA -0.258 57.920 58.200 -0.037 0.000 0.921 276 S CB 0.066 63.243 63.200 -0.039 0.000 0.772 276 S HN 0.311 nan 8.310 nan 0.000 0.529 277 R N 0.442 120.915 120.500 -0.046 0.000 2.700 277 R HA 0.655 4.995 4.340 -0.001 0.000 0.253 277 R C -1.438 174.840 176.300 -0.037 0.000 1.091 277 R CA -0.765 55.303 56.100 -0.052 0.000 1.104 277 R CB 0.424 30.674 30.300 -0.083 0.000 1.202 277 R HN 0.202 nan 8.270 nan 0.000 0.532 278 D N -0.908 119.471 120.400 -0.035 0.000 2.457 278 D HA 0.414 5.053 4.640 -0.001 0.000 0.240 278 D C 0.572 176.864 176.300 -0.013 0.000 1.041 278 D CA 0.469 54.458 54.000 -0.019 0.000 0.861 278 D CB 1.776 42.564 40.800 -0.019 0.000 1.394 278 D HN 0.643 nan 8.370 nan 0.000 0.473 279 G N 1.223 110.028 108.800 0.008 0.000 2.634 279 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.309 279 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.309 279 G C 1.153 176.064 174.900 0.019 0.000 1.265 279 G CA 0.896 46.007 45.100 0.018 0.000 0.998 279 G HN 0.827 nan 8.290 nan 0.000 0.551 280 A N -0.721 122.103 122.820 0.007 0.000 2.121 280 A HA 0.151 4.470 4.320 -0.001 0.000 0.218 280 A C 1.854 179.420 177.584 -0.030 0.000 1.154 280 A CA 2.220 54.258 52.037 0.002 0.000 0.679 280 A CB -0.373 18.626 19.000 -0.002 0.000 0.795 280 A HN 0.589 nan 8.150 nan 0.000 0.458 281 D N -0.260 120.112 120.400 -0.047 0.000 2.348 281 D HA -0.058 4.582 4.640 -0.001 0.000 0.216 281 D C 1.875 178.098 176.300 -0.127 0.000 0.970 281 D CA 0.605 54.558 54.000 -0.077 0.000 0.889 281 D CB -0.250 40.509 40.800 -0.068 0.000 0.912 281 D HN 0.467 nan 8.370 nan 0.000 0.524 282 R N 0.476 120.886 120.500 -0.149 0.000 2.148 282 R HA -0.028 4.312 4.340 -0.001 0.000 0.223 282 R C 1.780 177.818 176.300 -0.437 0.000 1.088 282 R CA 0.553 56.451 56.100 -0.337 0.000 0.985 282 R CB 0.149 30.247 30.300 -0.338 0.000 0.880 282 R HN 0.087 nan 8.270 nan 0.000 0.451 283 E N 0.289 120.388 120.200 -0.168 0.000 2.085 283 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 283 E C -0.809 175.715 176.600 -0.126 0.000 0.994 283 E CA 1.318 57.691 56.400 -0.045 0.000 0.801 283 E CB -1.364 28.347 29.700 0.019 0.000 0.743 283 E HN 0.306 nan 8.360 nan 0.000 0.453 284 P HA -0.128 nan 4.420 nan 0.000 0.217 284 P C 1.499 178.609 177.300 -0.317 0.000 1.148 284 P CA 0.883 63.824 63.100 -0.266 0.000 0.828 284 P CB 0.029 31.602 31.700 -0.212 0.000 0.783 285 L N -2.286 118.775 121.223 -0.271 0.000 2.072 285 L HA -0.121 4.218 4.340 -0.001 0.000 0.205 285 L C 2.461 179.184 176.870 -0.244 0.000 1.079 285 L CA 1.835 56.526 54.840 -0.249 0.000 0.752 285 L CB -1.740 40.101 42.059 -0.363 0.000 0.906 285 L HN 0.107 nan 8.230 nan 0.000 0.436 286 Y N 0.019 120.211 120.300 -0.181 0.000 2.181 286 Y HA -0.221 4.328 4.550 -0.001 0.000 0.288 286 Y C 2.731 178.547 175.900 -0.140 0.000 1.146 286 Y CA 0.297 58.294 58.100 -0.171 0.000 1.164 286 Y CB 0.026 38.452 38.460 -0.056 0.000 0.982 286 Y HN 0.159 nan 8.280 nan 0.000 0.515 287 E N -0.156 120.046 120.200 0.003 0.000 2.085 287 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 287 E C 1.913 178.481 176.600 -0.054 0.000 0.994 287 E CA 1.261 57.622 56.400 -0.064 0.000 0.801 287 E CB -0.400 29.204 29.700 -0.160 0.000 0.743 287 E HN 0.538 nan 8.360 nan 0.000 0.453 288 H N -0.304 118.742 119.070 -0.040 0.000 2.387 288 H HA -0.056 4.500 4.556 -0.001 0.000 0.299 288 H C 2.267 177.581 175.328 -0.023 0.000 1.090 288 H CA 1.113 57.146 56.048 -0.025 0.000 1.332 288 H CB -0.307 29.419 29.762 -0.060 0.000 1.386 288 H HN 0.004 nan 8.280 nan 0.000 0.516 289 V N 1.304 121.209 119.914 -0.015 0.000 2.307 289 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 289 V C 2.362 178.501 176.094 0.075 0.000 1.045 289 V CA 1.931 64.176 62.300 -0.091 0.000 1.024 289 V CB -0.542 31.037 31.823 -0.405 0.000 0.651 289 V HN 0.428 nan 8.190 nan 0.000 0.449 290 N N 0.163 118.908 118.700 0.075 0.000 2.084 290 N HA -0.256 4.484 4.740 -0.001 0.000 0.190 290 N C 1.870 177.484 175.510 0.173 0.000 1.030 290 N CA 1.851 54.976 53.050 0.125 0.000 0.849 290 N CB -0.234 38.301 38.487 0.079 0.000 1.012 290 N HN 0.367 nan 8.380 nan 0.000 0.423 291 Q N 0.077 119.964 119.800 0.146 0.000 2.084 291 Q HA -0.022 4.317 4.340 -0.001 0.000 0.202 291 Q C 2.012 178.124 176.000 0.187 0.000 0.978 291 Q CA 1.171 57.063 55.803 0.150 0.000 0.844 291 Q CB -0.752 28.072 28.738 0.144 0.000 0.898 291 Q HN 0.333 nan 8.270 nan 0.000 0.426 292 V N 0.160 120.220 119.914 0.242 0.000 2.427 292 V HA -0.158 3.962 4.120 -0.001 0.000 0.248 292 V C 1.757 178.026 176.094 0.291 0.000 1.051 292 V CA 1.750 64.213 62.300 0.270 0.000 1.048 292 V CB -0.432 31.623 31.823 0.387 0.000 0.666 292 V HN 0.695 nan 8.190 nan 0.000 0.456 293 W N 0.604 122.009 121.300 0.176 0.000 2.379 293 W HA -0.173 4.487 4.660 -0.001 0.000 0.307 293 W C 2.236 178.870 176.519 0.191 0.000 1.200 293 W CA 1.945 59.412 57.345 0.204 0.000 1.297 293 W CB -0.148 29.406 29.460 0.157 0.000 1.140 293 W HN 0.359 nan 8.180 nan 0.000 0.507 294 E N -0.365 119.903 120.200 0.113 0.000 2.038 294 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 294 E C 2.080 178.625 176.600 -0.092 0.000 1.000 294 E CA 2.567 58.964 56.400 -0.004 0.000 0.803 294 E CB -0.253 29.495 29.700 0.080 0.000 0.750 294 E HN 0.104 nan 8.360 nan 0.000 0.448 295 T N 0.845 115.393 114.554 -0.009 0.000 2.746 295 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 295 T C 1.461 176.119 174.700 -0.071 0.000 1.039 295 T CA 1.324 63.419 62.100 -0.009 0.000 1.142 295 T CB -0.470 68.439 68.868 0.067 0.000 0.866 295 T HN 0.230 nan 8.240 nan 0.000 0.444 296 F N 2.146 121.978 119.950 -0.198 0.000 2.046 296 F HA -0.142 4.384 4.527 -0.001 0.000 0.297 296 F C 2.465 178.039 175.800 -0.376 0.000 1.123 296 F CA 2.001 59.838 58.000 -0.270 0.000 1.199 296 F CB -0.565 38.214 39.000 -0.369 0.000 0.972 296 F HN 0.176 nan 8.300 nan 0.000 0.474 297 E N 0.116 119.795 120.200 -0.868 0.000 2.097 297 E HA -0.279 4.071 4.350 -0.001 0.000 0.196 297 E C 2.246 178.548 176.600 -0.498 0.000 1.000 297 E CA 1.954 57.848 56.400 -0.843 0.000 0.804 297 E CB -0.327 28.945 29.700 -0.714 0.000 0.740 297 E HN 0.653 nan 8.360 nan 0.000 0.454 298 E N -0.061 119.935 120.200 -0.339 0.000 2.072 298 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 298 E C 2.023 178.497 176.600 -0.210 0.000 0.985 298 E CA 1.673 57.944 56.400 -0.215 0.000 0.801 298 E CB -1.251 28.370 29.700 -0.131 0.000 0.750 298 E HN 0.388 nan 8.360 nan 0.000 0.452 299 T N -0.328 114.094 114.554 -0.220 0.000 2.737 299 T HA -0.007 4.343 4.350 -0.001 0.000 0.265 299 T C 1.756 176.305 174.700 -0.252 0.000 1.038 299 T CA 1.095 63.090 62.100 -0.174 0.000 1.144 299 T CB -0.427 68.386 68.868 -0.093 0.000 0.866 299 T HN 0.456 nan 8.240 nan 0.000 0.434 300 F N 2.045 121.655 119.950 -0.566 0.000 2.134 300 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 300 F C 2.545 178.065 175.800 -0.466 0.000 1.097 300 F CA 1.176 58.837 58.000 -0.565 0.000 1.264 300 F CB -0.295 38.172 39.000 -0.890 0.000 1.001 300 F HN 0.044 nan 8.300 nan 0.000 0.479 301 S N 0.195 115.744 115.700 -0.253 0.000 2.356 301 S HA -0.228 4.241 4.470 -0.001 0.000 0.223 301 S C 2.281 176.727 174.600 -0.256 0.000 1.032 301 S CA 1.548 59.588 58.200 -0.266 0.000 1.005 301 S CB -1.016 62.045 63.200 -0.232 0.000 0.867 301 S HN 0.628 nan 8.310 nan 0.000 0.449 302 E N 1.373 121.428 120.200 -0.242 0.000 2.085 302 E HA -0.020 4.329 4.350 -0.001 0.000 0.194 302 E C 2.174 178.605 176.600 -0.282 0.000 0.994 302 E CA 1.513 57.797 56.400 -0.194 0.000 0.801 302 E CB -1.217 28.401 29.700 -0.135 0.000 0.743 302 E HN 0.616 nan 8.360 nan 0.000 0.453 303 A N -0.256 122.268 122.820 -0.494 0.000 1.930 303 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 303 A C 2.192 179.003 177.584 -1.287 0.000 1.175 303 A CA 1.558 53.084 52.037 -0.853 0.000 0.627 303 A CB -0.755 17.515 19.000 -1.216 0.000 0.815 303 A HN 0.787 nan 8.150 nan 0.000 0.443 304 W N 1.041 121.506 121.300 -1.391 0.000 2.354 304 W HA -0.178 4.481 4.660 -0.000 0.000 0.315 304 W C 1.955 178.247 176.519 -0.379 0.000 1.206 304 W CA 2.120 58.943 57.345 -0.869 0.000 1.290 304 W CB -0.436 28.645 29.460 -0.632 0.000 1.152 304 W HN 0.443 nan 8.180 nan 0.000 0.489 305 Q N 0.672 120.499 119.800 0.044 0.000 2.030 305 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 305 Q C 2.428 178.407 176.000 -0.035 0.000 0.986 305 Q CA 3.023 58.859 55.803 0.055 0.000 0.843 305 Q CB -1.557 27.192 28.738 0.018 0.000 0.904 305 Q HN 0.454 nan 8.270 nan 0.000 0.420 306 K N 1.100 121.448 120.400 -0.086 0.000 2.103 306 K HA -0.080 4.239 4.320 -0.001 0.000 0.204 306 K C 1.226 177.816 176.600 -0.017 0.000 1.052 306 K CA 1.724 57.984 56.287 -0.046 0.000 0.945 306 K CB 0.024 32.501 32.500 -0.038 0.000 0.722 306 K HN 0.210 nan 8.250 nan 0.000 0.443 307 D N -1.329 119.045 120.400 -0.044 0.000 2.538 307 D HA 0.141 4.780 4.640 -0.001 0.000 0.241 307 D C -0.587 175.800 176.300 0.145 0.000 1.297 307 D CA -0.079 53.978 54.000 0.095 0.000 0.804 307 D CB 0.534 41.500 40.800 0.277 0.000 1.122 307 D HN 0.264 nan 8.370 nan 0.000 0.519 308 S N 0.547 116.266 115.700 0.033 0.000 2.562 308 S HA 0.202 4.671 4.470 -0.001 0.000 0.281 308 S C 1.299 175.860 174.600 -0.066 0.000 1.333 308 S CA -0.190 57.982 58.200 -0.045 0.000 1.052 308 S CB 0.508 63.452 63.200 -0.427 0.000 0.884 308 S HN 0.164 nan 8.310 nan 0.000 0.506 309 L N 2.401 123.582 121.223 -0.070 0.000 2.607 309 L HA 0.272 4.612 4.340 -0.001 0.000 0.228 309 L C 0.340 177.185 176.870 -0.041 0.000 1.123 309 L CA -0.032 54.782 54.840 -0.043 0.000 0.890 309 L CB -0.072 41.968 42.059 -0.033 0.000 1.103 309 L HN 0.551 nan 8.230 nan 0.000 0.468 310 D N 0.510 120.877 120.400 -0.055 0.000 2.280 310 D HA 0.113 4.753 4.640 -0.001 0.000 0.243 310 D C 1.350 177.651 176.300 0.001 0.000 1.129 310 D CA -0.231 53.777 54.000 0.012 0.000 0.848 310 D CB 1.950 42.785 40.800 0.058 0.000 1.107 310 D HN -0.034 nan 8.370 nan 0.000 0.471 311 V N 3.259 123.145 119.914 -0.047 0.000 2.453 311 V HA -0.262 3.857 4.120 -0.001 0.000 0.252 311 V C 1.484 177.481 176.094 -0.160 0.000 1.068 311 V CA 1.311 63.521 62.300 -0.151 0.000 1.070 311 V CB -1.469 30.186 31.823 -0.281 0.000 0.664 311 V HN 0.602 nan 8.190 nan 0.000 0.461 312 Y N 0.812 121.130 120.300 0.030 0.000 2.546 312 Y HA 0.427 4.976 4.550 -0.001 0.000 0.287 312 Y C 2.615 178.660 175.900 0.241 0.000 1.158 312 Y CA 0.483 58.603 58.100 0.034 0.000 1.307 312 Y CB -0.435 37.943 38.460 -0.137 0.000 1.036 312 Y HN 0.320 nan 8.280 nan 0.000 0.532 313 A N 0.773 123.794 122.820 0.335 0.000 1.908 313 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 313 A C 1.855 179.790 177.584 0.585 0.000 1.181 313 A CA 2.049 54.312 52.037 0.376 0.000 0.627 313 A CB -0.410 18.523 19.000 -0.112 0.000 0.818 313 A HN 0.389 nan 8.150 nan 0.000 0.445 314 N N -0.458 118.441 118.700 0.332 0.000 2.280 314 N HA 0.184 4.924 4.740 -0.001 0.000 0.192 314 N C -0.020 175.623 175.510 0.222 0.000 1.109 314 N CA 0.016 53.223 53.050 0.262 0.000 0.855 314 N CB 0.080 38.655 38.487 0.148 0.000 0.974 314 N HN 0.482 nan 8.380 nan 0.000 0.482 315 I N 2.169 122.895 120.570 0.260 0.000 2.587 315 I HA -0.015 4.155 4.170 -0.001 0.000 0.284 315 I C 0.862 177.105 176.117 0.210 0.000 1.134 315 I CA -0.023 61.401 61.300 0.207 0.000 1.410 315 I CB -0.199 37.928 38.000 0.212 0.000 1.392 315 I HN 0.140 nan 8.210 nan 0.000 0.545 316 D N 4.822 125.304 120.400 0.136 0.000 2.487 316 D HA 0.365 5.005 4.640 -0.001 0.000 0.243 316 D C 1.239 177.605 176.300 0.110 0.000 1.154 316 D CA 0.467 54.528 54.000 0.101 0.000 0.876 316 D CB 0.715 41.555 40.800 0.066 0.000 1.161 316 D HN 1.051 nan 8.370 nan 0.000 0.478 317 G N 0.323 109.174 108.800 0.086 0.000 2.258 317 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.233 317 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.233 317 G C 1.147 176.126 174.900 0.132 0.000 1.006 317 G CA 1.078 46.227 45.100 0.082 0.000 0.620 317 G HN 0.970 nan 8.290 nan 0.000 0.511 318 Y N 1.231 121.558 120.300 0.044 0.000 2.133 318 Y HA 0.211 4.760 4.550 -0.001 0.000 0.287 318 Y C 2.639 178.501 175.900 -0.063 0.000 1.134 318 Y CA 2.189 60.334 58.100 0.074 0.000 1.133 318 Y CB -0.596 37.993 38.460 0.215 0.000 0.987 318 Y HN 0.401 nan 8.280 nan 0.000 0.502 319 L N -0.157 120.813 121.223 -0.422 0.000 2.012 319 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 319 L C 2.163 178.700 176.870 -0.555 0.000 1.073 319 L CA 2.738 56.968 54.840 -1.016 0.000 0.748 319 L CB -1.392 39.939 42.059 -1.214 0.000 0.891 319 L HN 0.266 nan 8.230 nan 0.000 0.431 320 T N -0.219 114.162 114.554 -0.288 0.000 2.665 320 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 320 T C 1.494 176.142 174.700 -0.086 0.000 1.035 320 T CA 1.792 63.803 62.100 -0.149 0.000 1.151 320 T CB -0.444 68.380 68.868 -0.073 0.000 0.862 320 T HN 0.423 nan 8.240 nan 0.000 0.438 321 D N 0.488 120.857 120.400 -0.050 0.000 2.178 321 D HA -0.031 4.608 4.640 -0.001 0.000 0.202 321 D C 2.336 178.650 176.300 0.024 0.000 0.974 321 D CA 0.962 54.979 54.000 0.027 0.000 0.841 321 D CB -0.571 40.288 40.800 0.098 0.000 0.953 321 D HN 0.335 nan 8.370 nan 0.000 0.478 322 T N 0.901 115.381 114.554 -0.124 0.000 2.708 322 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 322 T C 2.204 176.917 174.700 0.021 0.000 1.037 322 T CA 0.581 62.628 62.100 -0.089 0.000 1.146 322 T CB -0.304 68.334 68.868 -0.382 0.000 0.865 322 T HN 0.120 nan 8.240 nan 0.000 0.435 323 L N 0.892 122.079 121.223 -0.059 0.000 2.079 323 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 323 L C 2.842 179.859 176.870 0.244 0.000 1.081 323 L CA 0.981 55.863 54.840 0.070 0.000 0.752 323 L CB -0.562 41.498 42.059 0.002 0.000 0.896 323 L HN 0.232 nan 8.230 nan 0.000 0.433 324 S N -1.770 114.032 115.700 0.170 0.000 2.382 324 S HA -0.226 4.243 4.470 -0.001 0.000 0.228 324 S C 1.940 176.687 174.600 0.244 0.000 1.027 324 S CA 0.959 59.283 58.200 0.207 0.000 0.991 324 S CB -0.431 62.853 63.200 0.141 0.000 0.823 324 S HN 0.501 nan 8.310 nan 0.000 0.469 325 H N 0.947 120.103 119.070 0.143 0.000 2.363 325 H HA 0.075 4.630 4.556 -0.001 0.000 0.301 325 H C 2.031 177.451 175.328 0.153 0.000 1.074 325 H CA 1.265 57.391 56.048 0.130 0.000 1.354 325 H CB -0.147 29.691 29.762 0.125 0.000 1.397 325 H HN 0.344 nan 8.280 nan 0.000 0.516 326 I N 0.222 120.889 120.570 0.162 0.000 2.163 326 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 326 I C 2.464 178.692 176.117 0.185 0.000 1.085 326 I CA 1.117 62.525 61.300 0.181 0.000 1.347 326 I CB -0.498 37.670 38.000 0.280 0.000 1.044 326 I HN 0.157 nan 8.210 nan 0.000 0.408 327 F N 1.843 121.834 119.950 0.068 0.000 2.069 327 F HA -0.284 4.242 4.527 -0.001 0.000 0.298 327 F C 2.570 178.191 175.800 -0.298 0.000 1.113 327 F CA 2.207 60.014 58.000 -0.322 0.000 1.214 327 F CB -0.514 38.259 39.000 -0.377 0.000 0.978 327 F HN 0.099 nan 8.300 nan 0.000 0.474 328 E N -0.045 120.010 120.200 -0.241 0.000 2.051 328 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 328 E C 2.195 178.567 176.600 -0.380 0.000 0.991 328 E CA 1.658 57.865 56.400 -0.322 0.000 0.799 328 E CB -0.269 29.339 29.700 -0.153 0.000 0.748 328 E HN 0.576 nan 8.360 nan 0.000 0.449 329 E N 0.088 120.053 120.200 -0.390 0.000 2.051 329 E HA -0.212 4.138 4.350 -0.001 0.000 0.192 329 E C 2.103 178.469 176.600 -0.391 0.000 0.991 329 E CA 0.836 56.952 56.400 -0.474 0.000 0.799 329 E CB -0.187 29.317 29.700 -0.328 0.000 0.748 329 E HN 0.347 nan 8.360 nan 0.000 0.449 330 A N 1.686 124.422 122.820 -0.139 0.000 1.903 330 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 330 A C 2.121 179.595 177.584 -0.183 0.000 1.191 330 A CA 1.496 53.513 52.037 -0.033 0.000 0.638 330 A CB -0.551 18.425 19.000 -0.039 0.000 0.823 330 A HN 0.138 nan 8.150 nan 0.000 0.451 331 I N -0.046 120.258 120.570 -0.443 0.000 2.252 331 I HA -0.160 4.009 4.170 -0.001 0.000 0.245 331 I C 2.712 178.683 176.117 -0.243 0.000 1.102 331 I CA 1.308 62.302 61.300 -0.509 0.000 1.385 331 I CB -2.166 35.357 38.000 -0.794 0.000 1.064 331 I HN 0.336 nan 8.210 nan 0.000 0.414 332 G N 0.711 109.361 108.800 -0.250 0.000 2.446 332 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 332 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 332 G C 1.558 176.433 174.900 -0.041 0.000 1.168 332 G CA 0.495 45.494 45.100 -0.168 0.000 0.771 332 G HN 0.217 nan 8.290 nan 0.000 0.551 333 F N 1.864 121.852 119.950 0.063 0.000 2.134 333 F HA 0.085 4.611 4.527 -0.000 0.000 0.299 333 F C 3.039 178.800 175.800 -0.066 0.000 1.097 333 F CA 0.364 58.387 58.000 0.038 0.000 1.264 333 F CB -0.929 38.092 39.000 0.035 0.000 1.001 333 F HN 0.254 nan 8.300 nan 0.000 0.479 334 A N 0.470 123.370 122.820 0.134 0.000 1.908 334 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 334 A C 2.636 180.332 177.584 0.188 0.000 1.181 334 A CA 1.983 54.102 52.037 0.137 0.000 0.627 334 A CB -1.598 17.507 19.000 0.175 0.000 0.818 334 A HN 0.409 nan 8.150 nan 0.000 0.445 335 G N -1.032 107.914 108.800 0.242 0.000 2.418 335 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 335 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 335 G C 1.585 176.544 174.900 0.097 0.000 1.158 335 G CA 1.300 46.505 45.100 0.174 0.000 0.771 335 G HN 0.537 nan 8.290 nan 0.000 0.545 336 C N 0.100 119.476 119.300 0.128 0.000 2.429 336 C HA 0.018 4.478 4.460 -0.001 0.000 0.277 336 C C 2.723 177.690 174.990 -0.039 0.000 1.262 336 C CA 1.177 60.258 59.018 0.106 0.000 1.733 336 C CB -0.578 27.178 27.740 0.026 0.000 2.010 336 C HN 0.646 nan 8.230 nan 0.000 0.483 337 E N 0.858 121.016 120.200 -0.069 0.000 2.106 337 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 337 E C 1.960 178.504 176.600 -0.094 0.000 0.984 337 E CA 1.096 57.432 56.400 -0.108 0.000 0.806 337 E CB -0.401 29.228 29.700 -0.119 0.000 0.750 337 E HN 0.584 nan 8.360 nan 0.000 0.458 338 L N -0.007 121.173 121.223 -0.071 0.000 1.994 338 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 338 L C 2.462 179.242 176.870 -0.149 0.000 1.071 338 L CA 1.309 56.087 54.840 -0.103 0.000 0.745 338 L CB -0.361 41.618 42.059 -0.133 0.000 0.892 338 L HN 0.244 nan 8.230 nan 0.000 0.431 339 I N -0.828 119.648 120.570 -0.155 0.000 2.113 339 I HA -0.319 3.850 4.170 -0.001 0.000 0.238 339 I C 2.847 178.828 176.117 -0.228 0.000 1.070 339 I CA 1.187 62.354 61.300 -0.221 0.000 1.332 339 I CB -0.484 37.351 38.000 -0.274 0.000 1.044 339 I HN 0.291 nan 8.210 nan 0.000 0.402 340 R N 1.301 121.682 120.500 -0.198 0.000 2.119 340 R HA -0.220 4.120 4.340 -0.001 0.000 0.246 340 R C 2.146 178.378 176.300 -0.114 0.000 1.146 340 R CA 1.725 57.737 56.100 -0.147 0.000 0.962 340 R CB -0.290 29.937 30.300 -0.122 0.000 0.863 340 R HN 0.258 nan 8.270 nan 0.000 0.442 341 R N -0.296 120.121 120.500 -0.139 0.000 2.236 341 R HA 0.025 4.365 4.340 -0.001 0.000 0.208 341 R C 1.922 178.054 176.300 -0.279 0.000 1.036 341 R CA 1.150 57.161 56.100 -0.148 0.000 1.001 341 R CB -0.330 29.890 30.300 -0.133 0.000 0.896 341 R HN 0.325 nan 8.270 nan 0.000 0.464 342 T N 0.990 115.374 114.554 -0.283 0.000 2.901 342 T HA 0.071 4.420 4.350 -0.001 0.000 0.252 342 T C 1.782 176.244 174.700 -0.396 0.000 1.035 342 T CA 0.997 62.889 62.100 -0.347 0.000 1.142 342 T CB 0.156 68.869 68.868 -0.258 0.000 0.869 342 T HN 0.413 nan 8.240 nan 0.000 0.442 343 I N -1.354 119.091 120.570 -0.208 0.000 4.240 343 I HA 0.543 4.713 4.170 -0.001 0.000 0.331 343 I C 0.978 177.232 176.117 0.228 0.000 1.381 343 I CA -0.638 60.680 61.300 0.031 0.000 1.136 343 I CB 0.161 38.109 38.000 -0.086 0.000 1.137 343 I HN 0.057 nan 8.210 nan 0.000 0.411 344 G N 1.066 109.947 108.800 0.135 0.000 2.535 344 G HA2 0.273 4.232 3.960 -0.001 0.000 0.282 344 G HA3 0.273 4.232 3.960 -0.001 0.000 0.282 344 G C 0.595 175.660 174.900 0.276 0.000 1.350 344 G CA -0.529 44.686 45.100 0.192 0.000 1.039 344 G HN 0.231 nan 8.290 nan 0.000 0.509 345 L N -0.605 120.721 121.223 0.173 0.000 2.013 345 L HA 0.033 4.373 4.340 -0.001 0.000 0.212 345 L C 1.676 178.592 176.870 0.076 0.000 1.073 345 L CA 1.620 56.520 54.840 0.100 0.000 0.753 345 L CB -0.274 41.833 42.059 0.080 0.000 0.890 345 L HN 0.474 nan 8.230 nan 0.000 0.432 346 A N -0.771 122.126 122.820 0.129 0.000 2.273 346 A HA 0.393 4.713 4.320 -0.001 0.000 0.320 346 A C -0.684 177.009 177.584 0.182 0.000 1.358 346 A CA -0.554 51.536 52.037 0.089 0.000 0.910 346 A CB 0.020 19.035 19.000 0.025 0.000 1.159 346 A HN 0.455 nan 8.150 nan 0.000 0.526 347 H N 0.360 119.408 119.070 -0.037 0.000 2.497 347 H HA 0.578 5.133 4.556 -0.001 0.000 0.348 347 H C 0.064 175.350 175.328 -0.070 0.000 1.335 347 H CA -0.677 55.344 56.048 -0.044 0.000 1.395 347 H CB 1.678 31.429 29.762 -0.019 0.000 1.658 347 H HN 0.574 nan 8.280 nan 0.000 0.613 348 V N -1.459 118.480 119.914 0.042 0.000 2.628 348 V HA 0.491 4.611 4.120 -0.001 0.000 0.306 348 V C 0.840 176.940 176.094 0.011 0.000 1.045 348 V CA -0.501 61.792 62.300 -0.011 0.000 0.905 348 V CB 1.182 32.972 31.823 -0.055 0.000 0.997 348 V HN 0.958 nan 8.190 nan 0.000 0.436 349 A N 1.772 124.597 122.820 0.008 0.000 2.019 349 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 349 A C 1.455 179.038 177.584 -0.002 0.000 1.164 349 A CA 1.932 53.976 52.037 0.012 0.000 0.644 349 A CB -0.833 18.173 19.000 0.010 0.000 0.805 349 A HN 1.023 nan 8.150 nan 0.000 0.449 350 D N 0.331 120.722 120.400 -0.016 0.000 2.104 350 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 350 D C 1.781 178.061 176.300 -0.033 0.000 0.994 350 D CA 1.378 55.362 54.000 -0.027 0.000 0.830 350 D CB -0.262 40.515 40.800 -0.037 0.000 0.959 350 D HN 0.476 nan 8.370 nan 0.000 0.452 351 L N 0.169 121.367 121.223 -0.042 0.000 2.127 351 L HA -0.026 4.313 4.340 -0.001 0.000 0.203 351 L C 1.480 178.328 176.870 -0.037 0.000 1.080 351 L CA 0.847 55.651 54.840 -0.060 0.000 0.768 351 L CB -0.196 41.802 42.059 -0.102 0.000 0.924 351 L HN -0.099 nan 8.230 nan 0.000 0.444 352 D N -0.439 119.962 120.400 0.002 0.000 2.312 352 D HA -0.111 4.529 4.640 -0.001 0.000 0.211 352 D C 1.935 178.256 176.300 0.034 0.000 0.964 352 D CA 1.428 55.454 54.000 0.044 0.000 0.877 352 D CB 0.077 40.937 40.800 0.100 0.000 0.924 352 D HN 0.353 nan 8.370 nan 0.000 0.515 353 T N -2.413 112.151 114.554 0.016 0.000 3.054 353 T HA 0.227 4.577 4.350 -0.001 0.000 0.255 353 T C 0.985 175.688 174.700 0.005 0.000 1.035 353 T CA -0.390 61.720 62.100 0.016 0.000 0.941 353 T CB -0.057 68.818 68.868 0.013 0.000 1.026 353 T HN -0.048 nan 8.240 nan 0.000 0.533 354 I N 3.451 124.014 120.570 -0.011 0.000 2.752 354 I HA 0.164 4.334 4.170 -0.001 0.000 0.289 354 I C 0.269 176.382 176.117 -0.008 0.000 1.197 354 I CA -0.136 61.150 61.300 -0.023 0.000 1.432 354 I CB 0.518 38.487 38.000 -0.051 0.000 1.359 354 I HN 0.175 nan 8.210 nan 0.000 0.571 355 V N 5.181 125.094 119.914 -0.002 0.000 2.823 355 V HA 0.673 4.793 4.120 -0.001 0.000 0.312 355 V C -2.303 173.797 176.094 0.009 0.000 1.072 355 V CA -1.782 60.529 62.300 0.018 0.000 0.937 355 V CB 1.340 33.178 31.823 0.026 0.000 1.013 355 V HN 0.576 nan 8.190 nan 0.000 0.430 356 P HA 0.236 nan 4.420 nan 0.000 0.275 356 P C 0.701 178.053 177.300 0.087 0.000 1.266 356 P CA -0.320 62.819 63.100 0.065 0.000 0.793 356 P CB 0.838 32.577 31.700 0.065 0.000 1.074 357 F N 1.156 121.104 119.950 -0.003 0.000 2.087 357 F HA -0.280 4.246 4.527 -0.001 0.000 0.299 357 F C 1.722 177.521 175.800 -0.003 0.000 1.100 357 F CA 2.241 60.241 58.000 0.000 0.000 1.226 357 F CB -0.584 38.420 39.000 0.006 0.000 0.983 357 F HN 0.161 nan 8.300 nan 0.000 0.479 358 D N 0.206 120.646 120.400 0.066 0.000 2.144 358 D HA -0.185 4.455 4.640 -0.001 0.000 0.199 358 D C 2.259 178.484 176.300 -0.125 0.000 0.984 358 D CA 1.093 55.070 54.000 -0.039 0.000 0.834 358 D CB -0.399 40.441 40.800 0.066 0.000 0.955 358 D HN 0.324 nan 8.370 nan 0.000 0.465 359 K N 0.775 121.121 120.400 -0.089 0.000 2.057 359 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 359 K C 2.139 178.648 176.600 -0.151 0.000 1.049 359 K CA 0.689 56.917 56.287 -0.099 0.000 0.931 359 K CB 0.063 32.528 32.500 -0.059 0.000 0.714 359 K HN -0.014 nan 8.250 nan 0.000 0.440 360 R N 0.615 121.004 120.500 -0.185 0.000 2.094 360 R HA -0.157 4.182 4.340 -0.001 0.000 0.239 360 R C 2.188 178.315 176.300 -0.289 0.000 1.137 360 R CA 1.684 57.649 56.100 -0.224 0.000 0.943 360 R CB -0.207 29.945 30.300 -0.248 0.000 0.850 360 R HN 0.133 nan 8.270 nan 0.000 0.433 361 I N 0.521 120.847 120.570 -0.407 0.000 2.226 361 I HA -0.149 4.021 4.170 -0.001 0.000 0.245 361 I C 2.494 178.447 176.117 -0.273 0.000 1.100 361 I CA 1.700 62.791 61.300 -0.347 0.000 1.374 361 I CB -1.847 35.936 38.000 -0.361 0.000 1.057 361 I HN 0.422 nan 8.210 nan 0.000 0.413 362 G N 1.000 109.653 108.800 -0.244 0.000 2.421 362 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 362 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 362 G C 1.787 176.531 174.900 -0.260 0.000 1.171 362 G CA 0.263 45.214 45.100 -0.248 0.000 0.775 362 G HN 0.223 nan 8.290 nan 0.000 0.543 363 R N 0.603 120.975 120.500 -0.212 0.000 2.115 363 R HA 0.062 4.402 4.340 -0.001 0.000 0.226 363 R C 2.429 178.600 176.300 -0.215 0.000 1.100 363 R CA 0.804 56.789 56.100 -0.191 0.000 0.980 363 R CB -0.402 29.817 30.300 -0.136 0.000 0.875 363 R HN 0.389 nan 8.270 nan 0.000 0.445 364 K N 0.325 120.587 120.400 -0.229 0.000 2.155 364 K HA -0.061 4.259 4.320 -0.001 0.000 0.203 364 K C 2.143 178.569 176.600 -0.290 0.000 1.052 364 K CA 0.626 56.771 56.287 -0.235 0.000 0.948 364 K CB -0.067 32.305 32.500 -0.212 0.000 0.728 364 K HN 0.065 nan 8.250 nan 0.000 0.448 365 R N 1.526 121.806 120.500 -0.366 0.000 2.083 365 R HA -0.119 4.221 4.340 -0.001 0.000 0.237 365 R C 2.156 178.194 176.300 -0.438 0.000 1.137 365 R CA 1.200 56.989 56.100 -0.519 0.000 0.951 365 R CB -0.269 29.527 30.300 -0.840 0.000 0.851 365 R HN 0.119 nan 8.270 nan 0.000 0.434 366 L N 0.360 121.354 121.223 -0.382 0.000 2.083 366 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 366 L C 2.787 179.434 176.870 -0.371 0.000 1.083 366 L CA 1.237 55.852 54.840 -0.375 0.000 0.752 366 L CB -0.591 41.255 42.059 -0.354 0.000 0.899 366 L HN 0.334 nan 8.230 nan 0.000 0.433 367 A N 0.281 122.924 122.820 -0.295 0.000 1.883 367 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 367 A C 2.279 179.696 177.584 -0.278 0.000 1.186 367 A CA 1.535 53.421 52.037 -0.251 0.000 0.624 367 A CB -0.753 18.132 19.000 -0.191 0.000 0.822 367 A HN 0.345 nan 8.150 nan 0.000 0.444 368 L N -0.859 120.196 121.223 -0.280 0.000 2.012 368 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 368 L C 2.696 179.414 176.870 -0.253 0.000 1.073 368 L CA 1.995 56.677 54.840 -0.265 0.000 0.748 368 L CB -0.589 41.306 42.059 -0.273 0.000 0.891 368 L HN 0.511 nan 8.230 nan 0.000 0.431 369 E N -0.687 119.341 120.200 -0.286 0.000 2.072 369 E HA -0.171 4.179 4.350 -0.001 0.000 0.190 369 E C 2.113 178.537 176.600 -0.294 0.000 0.982 369 E CA 1.711 57.954 56.400 -0.261 0.000 0.803 369 E CB -0.099 29.436 29.700 -0.275 0.000 0.755 369 E HN 0.598 nan 8.360 nan 0.000 0.453 370 T N -1.207 113.093 114.554 -0.424 0.000 2.746 370 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 370 T C 2.120 176.432 174.700 -0.647 0.000 1.039 370 T CA 1.096 62.832 62.100 -0.607 0.000 1.142 370 T CB -0.786 67.561 68.868 -0.868 0.000 0.866 370 T HN 0.207 nan 8.240 nan 0.000 0.444 371 G N 1.344 109.874 108.800 -0.451 0.000 2.418 371 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 371 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 371 G C 1.727 176.587 174.900 -0.066 0.000 1.158 371 G CA 1.381 46.325 45.100 -0.260 0.000 0.771 371 G HN 0.527 nan 8.290 nan 0.000 0.545 372 T N 1.763 116.271 114.554 -0.077 0.000 2.684 372 T HA -0.051 4.299 4.350 -0.001 0.000 0.267 372 T C 2.818 177.537 174.700 0.032 0.000 1.036 372 T CA 1.688 63.787 62.100 -0.002 0.000 1.148 372 T CB -0.441 68.403 68.868 -0.041 0.000 0.863 372 T HN 0.384 nan 8.240 nan 0.000 0.436 373 A N 1.262 124.086 122.820 0.006 0.000 1.877 373 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 373 A C 1.998 179.763 177.584 0.302 0.000 1.186 373 A CA 1.356 53.454 52.037 0.101 0.000 0.620 373 A CB -0.985 18.060 19.000 0.075 0.000 0.822 373 A HN 0.393 nan 8.150 nan 0.000 0.443 374 F N 0.150 120.127 119.950 0.044 0.000 2.126 374 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 374 F C 2.244 178.072 175.800 0.046 0.000 1.096 374 F CA 0.731 58.769 58.000 0.063 0.000 1.255 374 F CB -0.867 38.104 39.000 -0.048 0.000 0.997 374 F HN 0.148 nan 8.300 nan 0.000 0.479 375 I N -0.463 120.235 120.570 0.214 0.000 2.202 375 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 375 I C 2.193 178.339 176.117 0.047 0.000 1.091 375 I CA 1.454 62.815 61.300 0.101 0.000 1.368 375 I CB -0.483 37.576 38.000 0.100 0.000 1.058 375 I HN 0.138 nan 8.210 nan 0.000 0.410 376 E N 0.734 120.963 120.200 0.048 0.000 2.216 376 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 376 E C 1.456 178.027 176.600 -0.049 0.000 0.988 376 E CA 0.669 57.067 56.400 -0.003 0.000 0.834 376 E CB 0.174 29.871 29.700 -0.006 0.000 0.772 376 E HN 0.468 nan 8.360 nan 0.000 0.479 377 K N 0.700 121.069 120.400 -0.053 0.000 2.373 377 K HA 0.101 4.421 4.320 -0.001 0.000 0.202 377 K C 1.727 178.112 176.600 -0.359 0.000 1.025 377 K CA -0.189 55.944 56.287 -0.257 0.000 1.115 377 K CB 0.411 32.679 32.500 -0.387 0.000 0.858 377 K HN 0.039 nan 8.250 nan 0.000 0.525 378 R N 0.972 121.434 120.500 -0.063 0.000 2.139 378 R HA -0.140 4.200 4.340 -0.001 0.000 0.243 378 R C 1.815 178.073 176.300 -0.071 0.000 1.145 378 R CA 2.141 58.247 56.100 0.011 0.000 0.976 378 R CB -0.659 29.585 30.300 -0.093 0.000 0.866 378 R HN 0.089 nan 8.270 nan 0.000 0.449 379 S N -0.268 115.361 115.700 -0.120 0.000 2.593 379 S HA 0.074 4.544 4.470 -0.001 0.000 0.217 379 S C 1.096 175.631 174.600 -0.108 0.000 0.966 379 S CA -0.024 58.129 58.200 -0.078 0.000 0.914 379 S CB 0.397 63.569 63.200 -0.046 0.000 0.776 379 S HN 0.539 nan 8.310 nan 0.000 0.523 380 E N 0.146 120.187 120.200 -0.264 0.000 2.340 380 E HA 0.215 4.565 4.350 -0.001 0.000 0.194 380 E C -0.552 175.886 176.600 -0.269 0.000 0.996 380 E CA -0.096 56.127 56.400 -0.295 0.000 0.869 380 E CB 0.028 29.485 29.700 -0.406 0.000 0.835 380 E HN 0.590 nan 8.360 nan 0.000 0.493 381 F N 0.897 120.825 119.950 -0.037 0.000 2.529 381 F HA 0.103 4.629 4.527 -0.001 0.000 0.365 381 F C 1.706 177.587 175.800 0.135 0.000 1.102 381 F CA 0.268 58.281 58.000 0.023 0.000 1.271 381 F CB 0.600 39.573 39.000 -0.045 0.000 1.120 381 F HN -0.086 nan 8.300 nan 0.000 0.579 382 K N 1.068 121.635 120.400 0.278 0.000 2.244 382 K HA 0.235 4.554 4.320 -0.001 0.000 0.200 382 K C 0.659 177.257 176.600 -0.003 0.000 1.052 382 K CA 1.282 57.648 56.287 0.131 0.000 0.980 382 K CB -0.189 32.345 32.500 0.057 0.000 0.838 382 K HN 0.745 nan 8.250 nan 0.000 0.481 383 T N -4.003 110.552 114.554 0.002 0.000 2.841 383 T HA 0.473 4.823 4.350 -0.001 0.000 0.296 383 T C 0.769 175.406 174.700 -0.106 0.000 1.166 383 T CA -0.064 61.894 62.100 -0.237 0.000 1.007 383 T CB 1.198 70.005 68.868 -0.102 0.000 1.253 383 T HN 0.060 nan 8.240 nan 0.000 0.511 384 I N 1.201 121.630 120.570 -0.235 0.000 2.361 384 I HA -0.077 4.092 4.170 -0.001 0.000 0.251 384 I C 2.335 178.452 176.117 0.001 0.000 1.133 384 I CA 1.994 63.270 61.300 -0.040 0.000 1.413 384 I CB -0.640 37.358 38.000 -0.003 0.000 1.073 384 I HN 0.905 nan 8.210 nan 0.000 0.424 385 T N 0.365 114.924 114.554 0.007 0.000 2.759 385 T HA -0.175 4.175 4.350 -0.001 0.000 0.269 385 T C 1.556 176.271 174.700 0.024 0.000 1.042 385 T CA 1.685 63.795 62.100 0.016 0.000 1.140 385 T CB -0.414 68.465 68.868 0.017 0.000 0.864 385 T HN 0.394 nan 8.240 nan 0.000 0.455 386 D N 0.681 121.114 120.400 0.055 0.000 2.144 386 D HA -0.038 4.601 4.640 -0.001 0.000 0.199 386 D C 2.275 178.613 176.300 0.064 0.000 0.984 386 D CA 0.567 54.645 54.000 0.131 0.000 0.834 386 D CB -0.475 40.491 40.800 0.277 0.000 0.955 386 D HN 0.209 nan 8.370 nan 0.000 0.465 387 V N 1.173 120.967 119.914 -0.201 0.000 2.307 387 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 387 V C 2.527 178.547 176.094 -0.123 0.000 1.045 387 V CA 1.125 63.062 62.300 -0.605 0.000 1.024 387 V CB -0.321 31.016 31.823 -0.809 0.000 0.651 387 V HN 0.162 nan 8.190 nan 0.000 0.449 388 I N -0.363 120.226 120.570 0.032 0.000 2.179 388 I HA -0.192 3.978 4.170 -0.001 0.000 0.242 388 I C 2.642 178.770 176.117 0.017 0.000 1.088 388 I CA 1.370 62.739 61.300 0.115 0.000 1.357 388 I CB -0.465 37.548 38.000 0.023 0.000 1.051 388 I HN 0.303 nan 8.210 nan 0.000 0.409 389 E N 0.547 120.750 120.200 0.005 0.000 2.110 389 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 389 E C 2.136 178.760 176.600 0.040 0.000 0.988 389 E CA 1.049 57.450 56.400 0.000 0.000 0.804 389 E CB -0.467 29.241 29.700 0.013 0.000 0.745 389 E HN 0.339 nan 8.360 nan 0.000 0.458 390 L N 0.365 121.650 121.223 0.103 0.000 2.012 390 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 390 L C 2.294 179.216 176.870 0.086 0.000 1.073 390 L CA 1.515 56.438 54.840 0.138 0.000 0.748 390 L CB -0.649 41.592 42.059 0.305 0.000 0.891 390 L HN 0.033 nan 8.230 nan 0.000 0.431 391 F N 0.468 120.390 119.950 -0.047 0.000 2.069 391 F HA -0.275 4.252 4.527 -0.001 0.000 0.298 391 F C 2.395 178.112 175.800 -0.140 0.000 1.113 391 F CA 2.129 60.028 58.000 -0.169 0.000 1.214 391 F CB -0.287 38.509 39.000 -0.340 0.000 0.978 391 F HN 0.011 nan 8.300 nan 0.000 0.474 392 K N -0.132 120.326 120.400 0.097 0.000 2.113 392 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 392 K C 1.920 178.488 176.600 -0.054 0.000 1.047 392 K CA 1.781 58.063 56.287 -0.008 0.000 0.928 392 K CB -0.629 31.791 32.500 -0.132 0.000 0.716 392 K HN 0.299 nan 8.250 nan 0.000 0.446 393 L N 0.796 121.981 121.223 -0.062 0.000 2.017 393 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 393 L C 1.815 178.613 176.870 -0.119 0.000 1.073 393 L CA 1.575 56.374 54.840 -0.069 0.000 0.745 393 L CB -0.386 41.647 42.059 -0.043 0.000 0.894 393 L HN 0.030 nan 8.230 nan 0.000 0.432 394 L N -0.689 120.423 121.223 -0.185 0.000 2.131 394 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 394 L C 2.279 178.974 176.870 -0.291 0.000 1.092 394 L CA 1.742 56.430 54.840 -0.253 0.000 0.759 394 L CB -0.912 40.944 42.059 -0.338 0.000 0.903 394 L HN 0.430 nan 8.230 nan 0.000 0.435 395 V N -5.080 114.642 119.914 -0.320 0.000 3.621 395 V HA 0.149 4.268 4.120 -0.001 0.000 0.285 395 V C 1.361 177.378 176.094 -0.127 0.000 1.346 395 V CA -0.517 61.618 62.300 -0.275 0.000 1.104 395 V CB -0.677 30.930 31.823 -0.359 0.000 0.913 395 V HN 0.125 nan 8.190 nan 0.000 0.432 396 K N 0.000 120.342 120.400 -0.097 0.000 2.780 396 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 396 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 396 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 396 K HN 0.000 nan 8.250 nan 0.000 0.543