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 2ytz_1_B DATA FIRST_RESID 3 DATA SEQUENCE LIEVQEGKAK ILIPXXXXXX DSPVFYNPRM ALNRDIVVVL LNILNPKIVL DATA SEQUENCE DALSATGIRG IRFALETPAE EVWLNDISED AYELMKRNVM LNFDGELRES DATA SEQUENCE KGRAILKGEK TIVINHDDAN RLMAERHRYF HFIDLDPFGS PMEFLDTALR DATA SEQUENCE SAKRRGILGV TATDGAPLCG AHPRACLRKY LAVPLRGELC HEVGTRILVG DATA SEQUENCE VIARYAAKYD LGIDVILAYY KDHYFRAFVK LKDGARKGDE TLEKLGYIYF DATA SEQUENCE DDKTGKFELE QGFLPTRPNA YGPVWLGPLK DEKIVSKMVK EAESLSLARK DATA SEQUENCE KQALKLLKMI DQELDIPLFY DTHAIGRRXX XETKKVEEII SALREQGYEA DATA SEQUENCE TRTHFSPTGI KTSAPYEVFI ETIK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.841 176.870 -0.048 0.000 1.165 3 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 3 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 4 I N 0.480 121.012 120.570 -0.064 0.000 3.002 4 I HA 0.559 4.729 4.170 -0.000 0.000 0.310 4 I C -0.322 175.741 176.117 -0.091 0.000 1.087 4 I CA -0.603 60.656 61.300 -0.067 0.000 1.017 4 I CB 2.088 40.050 38.000 -0.063 0.000 1.226 4 I HN 0.655 nan 8.210 nan 0.000 0.443 5 E N 2.301 122.451 120.200 -0.084 0.000 2.212 5 E HA 0.696 5.046 4.350 -0.000 0.000 0.268 5 E C -1.510 175.030 176.600 -0.100 0.000 0.902 5 E CA -0.535 55.806 56.400 -0.097 0.000 0.779 5 E CB 2.645 32.300 29.700 -0.075 0.000 1.172 5 E HN 0.478 nan 8.360 nan 0.000 0.409 6 V N 0.828 120.667 119.914 -0.125 0.000 3.160 6 V HA 0.575 4.694 4.120 -0.000 0.000 0.310 6 V C -1.171 174.872 176.094 -0.085 0.000 1.181 6 V CA -0.993 61.243 62.300 -0.107 0.000 1.047 6 V CB 1.816 33.550 31.823 -0.149 0.000 1.068 6 V HN 0.646 nan 8.190 nan 0.000 0.441 7 Q N 0.599 120.369 119.800 -0.050 0.000 2.558 7 Q HA 0.402 4.742 4.340 -0.000 0.000 0.252 7 Q C 0.105 176.099 176.000 -0.010 0.000 1.015 7 Q CA 0.079 55.860 55.803 -0.036 0.000 0.720 7 Q CB 1.438 30.157 28.738 -0.031 0.000 1.215 7 Q HN 0.966 nan 8.270 nan 0.000 0.500 8 E N 2.171 122.371 120.200 -0.001 0.000 2.110 8 E HA 0.252 4.602 4.350 -0.000 0.000 0.220 8 E C 0.671 177.281 176.600 0.017 0.000 0.893 8 E CA 0.874 57.294 56.400 0.032 0.000 1.027 8 E CB -0.172 29.568 29.700 0.067 0.000 1.017 8 E HN 0.638 nan 8.360 nan 0.000 0.522 9 G N -1.017 107.793 108.800 0.016 0.000 2.735 9 G HA2 0.262 4.222 3.960 -0.000 0.000 0.192 9 G HA3 0.262 4.222 3.960 -0.000 0.000 0.192 9 G C 0.454 175.353 174.900 -0.002 0.000 1.547 9 G CA 0.374 45.482 45.100 0.012 0.000 1.080 9 G HN 0.464 nan 8.290 nan 0.000 0.569 10 K N -0.649 119.749 120.400 -0.002 0.000 2.836 10 K HA 0.659 4.978 4.320 -0.000 0.000 0.236 10 K C 0.368 176.944 176.600 -0.041 0.000 1.015 10 K CA 0.648 56.923 56.287 -0.020 0.000 1.194 10 K CB -0.733 31.759 32.500 -0.014 0.000 1.002 10 K HN 1.150 nan 8.250 nan 0.000 0.479 11 A N 0.754 123.553 122.820 -0.035 0.000 2.435 11 A HA 0.766 5.086 4.320 -0.000 0.000 0.304 11 A C -1.147 176.402 177.584 -0.059 0.000 1.064 11 A CA -0.859 51.146 52.037 -0.054 0.000 0.727 11 A CB 1.192 20.178 19.000 -0.025 0.000 1.284 11 A HN 0.287 nan 8.150 nan 0.000 0.415 12 K N 1.404 121.758 120.400 -0.078 0.000 2.274 12 K HA 0.718 5.038 4.320 -0.000 0.000 0.262 12 K C -0.473 176.077 176.600 -0.084 0.000 0.961 12 K CA -0.071 56.168 56.287 -0.080 0.000 0.833 12 K CB 1.539 33.991 32.500 -0.081 0.000 1.102 12 K HN 0.732 nan 8.250 nan 0.000 0.436 13 I N -1.461 119.045 120.570 -0.106 0.000 3.174 13 I HA 0.576 4.746 4.170 -0.000 0.000 0.313 13 I C -1.309 174.720 176.117 -0.147 0.000 1.155 13 I CA -1.440 59.787 61.300 -0.122 0.000 0.977 13 I CB 1.634 39.545 38.000 -0.148 0.000 1.248 13 I HN 0.316 nan 8.210 nan 0.000 0.453 14 L N 4.174 125.315 121.223 -0.137 0.000 2.313 14 L HA 0.627 4.967 4.340 -0.000 0.000 0.283 14 L C -0.478 176.297 176.870 -0.159 0.000 1.013 14 L CA -0.680 54.081 54.840 -0.131 0.000 0.816 14 L CB 1.719 43.723 42.059 -0.090 0.000 1.236 14 L HN 0.565 nan 8.230 nan 0.000 0.419 15 I N 1.438 121.899 120.570 -0.183 0.000 2.569 15 I HA 0.693 4.863 4.170 -0.000 0.000 0.296 15 I C -2.510 173.547 176.117 -0.100 0.000 1.028 15 I CA -2.313 58.878 61.300 -0.182 0.000 1.082 15 I CB 2.274 40.073 38.000 -0.335 0.000 1.264 15 I HN 0.289 nan 8.210 nan 0.000 0.429 24 S N 0.579 116.330 115.700 0.086 0.000 2.801 24 S HA 0.810 5.280 4.470 -0.000 0.000 0.312 24 S C -1.625 173.034 174.600 0.098 0.000 1.112 24 S CA -0.867 57.377 58.200 0.073 0.000 0.943 24 S CB 1.843 65.078 63.200 0.057 0.000 1.269 24 S HN 0.115 nan 8.310 nan 0.000 0.558 25 P HA 0.224 nan 4.420 nan 0.000 0.231 25 P C -0.494 176.881 177.300 0.125 0.000 1.168 25 P CA 0.464 63.619 63.100 0.090 0.000 0.779 25 P CB 0.044 31.779 31.700 0.059 0.000 0.844 26 V N 1.214 121.210 119.914 0.136 0.000 2.488 26 V HA 0.215 4.335 4.120 -0.000 0.000 0.293 26 V C -0.292 175.940 176.094 0.229 0.000 1.027 26 V CA -1.023 61.380 62.300 0.172 0.000 0.862 26 V CB 1.487 33.371 31.823 0.102 0.000 1.008 26 V HN -0.054 nan 8.190 nan 0.000 0.428 27 F N 5.525 125.589 119.950 0.190 0.000 2.589 27 F HA 0.457 4.984 4.527 -0.000 0.000 0.352 27 F C -0.556 175.389 175.800 0.241 0.000 1.168 27 F CA 0.518 58.657 58.000 0.231 0.000 1.353 27 F CB 0.346 39.572 39.000 0.377 0.000 1.116 27 F HN 0.560 nan 8.300 nan 0.000 0.608 28 Y N 5.465 125.176 120.300 -0.981 0.000 2.294 28 Y HA 0.209 4.759 4.550 -0.000 0.000 0.316 28 Y C -1.781 173.620 175.900 -0.832 0.000 1.265 28 Y CA -1.293 56.421 58.100 -0.643 0.000 1.149 28 Y CB 0.402 38.699 38.460 -0.272 0.000 1.293 28 Y HN 0.652 nan 8.280 nan 0.000 0.416 29 N N 8.526 126.465 118.700 -1.269 0.000 2.518 29 N HA 0.379 5.119 4.740 -0.000 0.000 0.254 29 N C -2.238 172.778 175.510 -0.823 0.000 0.979 29 N CA -2.265 50.321 53.050 -0.775 0.000 0.930 29 N CB 2.436 40.790 38.487 -0.221 0.000 1.152 29 N HN 0.450 nan 8.380 nan 0.000 0.505 30 P HA -0.084 nan 4.420 nan 0.000 0.220 30 P C 0.675 177.888 177.300 -0.144 0.000 1.148 30 P CA 0.867 63.793 63.100 -0.290 0.000 0.803 30 P CB 0.543 32.238 31.700 -0.009 0.000 0.782 31 R N -0.937 119.498 120.500 -0.109 0.000 2.237 31 R HA 0.108 4.447 4.340 -0.000 0.000 0.219 31 R C 1.817 178.117 176.300 0.001 0.000 1.080 31 R CA 0.704 56.791 56.100 -0.022 0.000 0.995 31 R CB -0.396 29.917 30.300 0.022 0.000 0.875 31 R HN 0.200 nan 8.270 nan 0.000 0.462 32 M N -0.018 119.543 119.600 -0.066 0.000 2.568 32 M HA 0.151 4.631 4.480 -0.000 0.000 0.226 32 M C 1.601 177.869 176.300 -0.053 0.000 1.148 32 M CA 0.101 55.366 55.300 -0.059 0.000 1.007 32 M CB 0.077 32.612 32.600 -0.108 0.000 1.651 32 M HN 0.102 nan 8.290 nan 0.000 0.488 33 A N 0.406 123.204 122.820 -0.036 0.000 1.969 33 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 33 A C 2.073 179.674 177.584 0.029 0.000 1.169 33 A CA 1.062 53.100 52.037 0.001 0.000 0.635 33 A CB -0.452 18.559 19.000 0.019 0.000 0.810 33 A HN 0.437 nan 8.150 nan 0.000 0.445 34 L N 0.845 122.094 121.223 0.043 0.000 2.093 34 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 34 L C 2.066 179.001 176.870 0.107 0.000 1.085 34 L CA 2.265 57.142 54.840 0.061 0.000 0.755 34 L CB -0.817 41.277 42.059 0.058 0.000 0.904 34 L HN 0.560 nan 8.230 nan 0.000 0.435 35 N N 0.254 119.029 118.700 0.125 0.000 2.104 35 N HA -0.243 4.497 4.740 -0.000 0.000 0.190 35 N C 1.948 177.541 175.510 0.139 0.000 1.024 35 N CA 1.550 54.684 53.050 0.140 0.000 0.853 35 N CB -0.067 38.349 38.487 -0.118 0.000 1.008 35 N HN 0.432 nan 8.380 nan 0.000 0.424 36 R N 0.067 120.612 120.500 0.075 0.000 2.189 36 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 36 R C 1.253 177.622 176.300 0.115 0.000 1.092 36 R CA 1.035 57.185 56.100 0.084 0.000 0.989 36 R CB 0.002 30.310 30.300 0.013 0.000 0.876 36 R HN 0.347 nan 8.270 nan 0.000 0.457 37 D N 0.686 121.140 120.400 0.091 0.000 2.123 37 D HA -0.089 4.550 4.640 -0.000 0.000 0.200 37 D C 1.967 178.313 176.300 0.077 0.000 0.976 37 D CA 0.813 54.855 54.000 0.071 0.000 0.831 37 D CB 0.007 40.830 40.800 0.038 0.000 0.974 37 D HN 0.061 nan 8.370 nan 0.000 0.469 38 I N 1.120 121.753 120.570 0.106 0.000 2.163 38 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 38 I C 2.664 178.832 176.117 0.085 0.000 1.085 38 I CA 0.778 62.139 61.300 0.101 0.000 1.347 38 I CB -1.188 36.947 38.000 0.226 0.000 1.044 38 I HN -0.067 nan 8.210 nan 0.000 0.408 39 V N 0.597 120.653 119.914 0.237 0.000 2.343 39 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 39 V C 2.597 178.739 176.094 0.079 0.000 1.051 39 V CA 1.536 63.975 62.300 0.231 0.000 1.036 39 V CB -0.107 32.071 31.823 0.591 0.000 0.654 39 V HN 0.181 nan 8.190 nan 0.000 0.451 40 V N -0.009 120.013 119.914 0.180 0.000 2.332 40 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 40 V C 2.504 178.592 176.094 -0.010 0.000 1.055 40 V CA 2.186 64.568 62.300 0.136 0.000 1.038 40 V CB -0.380 31.535 31.823 0.152 0.000 0.651 40 V HN 0.494 nan 8.190 nan 0.000 0.450 41 V N -0.313 119.580 119.914 -0.035 0.000 2.295 41 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 41 V C 2.350 178.355 176.094 -0.149 0.000 1.049 41 V CA 2.052 64.305 62.300 -0.078 0.000 1.024 41 V CB -0.665 31.113 31.823 -0.074 0.000 0.648 41 V HN 0.537 nan 8.190 nan 0.000 0.447 42 L N -0.300 120.784 121.223 -0.231 0.000 2.012 42 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 42 L C 2.196 178.863 176.870 -0.339 0.000 1.073 42 L CA 1.939 56.574 54.840 -0.342 0.000 0.748 42 L CB -0.614 41.076 42.059 -0.615 0.000 0.891 42 L HN 0.157 nan 8.230 nan 0.000 0.431 43 L N 0.176 121.168 121.223 -0.385 0.000 2.127 43 L HA -0.206 4.133 4.340 -0.000 0.000 0.211 43 L C 2.282 179.003 176.870 -0.249 0.000 1.089 43 L CA 1.438 56.030 54.840 -0.413 0.000 0.757 43 L CB -1.353 40.399 42.059 -0.512 0.000 0.899 43 L HN 0.426 nan 8.230 nan 0.000 0.434 44 N N -0.589 118.006 118.700 -0.175 0.000 2.573 44 N HA -0.094 4.646 4.740 -0.000 0.000 0.187 44 N C 1.419 176.862 175.510 -0.112 0.000 1.107 44 N CA 0.757 53.738 53.050 -0.116 0.000 0.918 44 N CB 0.309 38.748 38.487 -0.079 0.000 0.966 44 N HN 0.294 nan 8.380 nan 0.000 0.448 45 I N -0.562 119.925 120.570 -0.140 0.000 3.039 45 I HA -0.021 4.149 4.170 -0.000 0.000 0.270 45 I C 1.658 177.704 176.117 -0.119 0.000 1.150 45 I CA 0.397 61.627 61.300 -0.117 0.000 1.448 45 I CB -0.683 37.245 38.000 -0.120 0.000 1.197 45 I HN -0.045 nan 8.210 nan 0.000 0.450 46 L N 0.907 122.037 121.223 -0.156 0.000 2.270 46 L HA 0.072 4.412 4.340 -0.000 0.000 0.210 46 L C 0.296 177.084 176.870 -0.137 0.000 1.104 46 L CA 0.770 55.526 54.840 -0.139 0.000 0.804 46 L CB -1.153 40.808 42.059 -0.163 0.000 0.937 46 L HN 0.367 nan 8.230 nan 0.000 0.450 47 N N -1.094 117.511 118.700 -0.157 0.000 2.738 47 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 47 N C -2.309 173.113 175.510 -0.146 0.000 1.047 47 N CA 0.029 52.996 53.050 -0.138 0.000 0.707 47 N CB -1.323 37.100 38.487 -0.107 0.000 0.937 47 N HN 0.320 nan 8.380 nan 0.000 0.545 48 P HA -0.035 nan 4.420 nan 0.000 0.267 48 P C 0.388 177.654 177.300 -0.057 0.000 1.209 48 P CA 0.249 63.294 63.100 -0.092 0.000 0.763 48 P CB 1.438 33.136 31.700 -0.004 0.000 0.816 49 K N 3.561 123.880 120.400 -0.135 0.000 1.991 49 K HA 0.022 4.342 4.320 -0.000 0.000 0.207 49 K C 0.608 177.343 176.600 0.226 0.000 1.045 49 K CA 0.897 57.184 56.287 -0.001 0.000 0.937 49 K CB 0.030 32.459 32.500 -0.118 0.000 0.720 49 K HN 0.470 nan 8.250 nan 0.000 0.438 50 I N 3.075 123.948 120.570 0.504 0.000 2.330 50 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 50 I C -0.379 176.037 176.117 0.498 0.000 1.001 50 I CA -1.031 60.520 61.300 0.418 0.000 1.193 50 I CB 1.614 39.715 38.000 0.169 0.000 1.345 50 I HN -0.049 nan 8.210 nan 0.000 0.461 51 V N 4.855 125.076 119.914 0.511 0.000 3.046 51 V HA 0.755 4.874 4.120 -0.000 0.000 0.316 51 V C -1.017 175.249 176.094 0.288 0.000 1.104 51 V CA -0.901 61.654 62.300 0.425 0.000 1.006 51 V CB 2.326 34.335 31.823 0.310 0.000 1.058 51 V HN 0.580 nan 8.190 nan 0.000 0.440 52 L N 1.786 122.930 121.223 -0.132 0.000 2.436 52 L HA 0.745 5.085 4.340 -0.000 0.000 0.268 52 L C -1.115 175.669 176.870 -0.144 0.000 0.974 52 L CA -0.022 54.566 54.840 -0.420 0.000 0.826 52 L CB 1.929 43.069 42.059 -1.533 0.000 1.291 52 L HN 0.909 nan 8.230 nan 0.000 0.406 53 D N 3.820 124.217 120.400 -0.004 0.000 2.505 53 D HA 0.414 5.053 4.640 -0.000 0.000 0.242 53 D C 0.960 177.195 176.300 -0.108 0.000 1.136 53 D CA 0.368 54.375 54.000 0.012 0.000 0.954 53 D CB 1.592 42.426 40.800 0.056 0.000 1.002 53 D HN 0.767 nan 8.370 nan 0.000 0.512 54 A N 3.238 125.926 122.820 -0.220 0.000 1.958 54 A HA -0.106 4.214 4.320 -0.000 0.000 0.221 54 A C 1.187 178.601 177.584 -0.284 0.000 1.178 54 A CA 1.118 52.985 52.037 -0.284 0.000 0.642 54 A CB -0.137 18.636 19.000 -0.377 0.000 0.816 54 A HN 0.575 nan 8.150 nan 0.000 0.453 55 L N -0.145 120.914 121.223 -0.273 0.000 2.594 55 L HA 0.211 4.551 4.340 -0.000 0.000 0.245 55 L C 1.030 177.795 176.870 -0.175 0.000 1.460 55 L CA 0.182 54.858 54.840 -0.272 0.000 0.865 55 L CB 1.232 43.046 42.059 -0.408 0.000 1.131 55 L HN 0.238 nan 8.230 nan 0.000 0.506 56 S N -0.334 115.310 115.700 -0.094 0.000 2.453 56 S HA 0.067 4.537 4.470 -0.000 0.000 0.231 56 S C 1.727 176.328 174.600 0.001 0.000 1.005 56 S CA 0.428 58.602 58.200 -0.044 0.000 0.949 56 S CB 0.151 63.345 63.200 -0.010 0.000 0.774 56 S HN 0.729 nan 8.310 nan 0.000 0.510 57 A N 1.721 124.548 122.820 0.011 0.000 5.078 57 A HA -0.406 3.914 4.320 -0.000 0.000 0.342 57 A C 2.109 179.742 177.584 0.080 0.000 1.749 57 A CA 3.265 55.346 52.037 0.073 0.000 0.700 57 A CB -2.560 16.525 19.000 0.141 0.000 1.446 57 A HN 1.276 nan 8.150 nan 0.000 0.395 58 T N -2.182 112.430 114.554 0.097 0.000 3.055 58 T HA 0.412 4.762 4.350 -0.000 0.000 0.265 58 T C 2.420 177.135 174.700 0.024 0.000 1.111 58 T CA 1.995 64.125 62.100 0.050 0.000 1.118 58 T CB 0.004 68.891 68.868 0.032 0.000 0.909 58 T HN 2.765 nan 8.240 nan 0.000 0.501 59 G N 0.824 109.642 108.800 0.030 0.000 2.175 59 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.244 59 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.244 59 G C 0.650 175.546 174.900 -0.006 0.000 0.982 59 G CA 0.319 45.426 45.100 0.012 0.000 0.641 59 G HN 0.589 nan 8.290 nan 0.000 0.527 60 I N 1.260 121.836 120.570 0.009 0.000 2.113 60 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 60 I C 2.537 178.610 176.117 -0.074 0.000 1.064 60 I CA 3.085 64.387 61.300 0.004 0.000 1.320 60 I CB -0.430 37.628 38.000 0.097 0.000 1.028 60 I HN 0.433 nan 8.210 nan 0.000 0.406 61 R N 0.045 120.463 120.500 -0.136 0.000 2.094 61 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 61 R C 2.344 178.249 176.300 -0.659 0.000 1.137 61 R CA 2.027 57.903 56.100 -0.374 0.000 0.943 61 R CB -1.100 29.008 30.300 -0.319 0.000 0.850 61 R HN 0.564 nan 8.270 nan 0.000 0.433 62 G N 1.152 109.739 108.800 -0.354 0.000 2.408 62 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 62 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 62 G C 1.467 176.362 174.900 -0.009 0.000 1.150 62 G CA 0.582 45.586 45.100 -0.162 0.000 0.776 62 G HN 0.210 nan 8.290 nan 0.000 0.542 63 I N 1.009 121.585 120.570 0.009 0.000 2.151 63 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 63 I C 2.818 179.029 176.117 0.157 0.000 1.080 63 I CA 1.317 62.697 61.300 0.134 0.000 1.339 63 I CB -0.836 37.229 38.000 0.108 0.000 1.039 63 I HN 0.227 nan 8.210 nan 0.000 0.409 64 R N -0.188 120.334 120.500 0.038 0.000 2.148 64 R HA -0.087 4.252 4.340 -0.000 0.000 0.227 64 R C 2.418 178.845 176.300 0.211 0.000 1.103 64 R CA 0.995 57.140 56.100 0.075 0.000 0.983 64 R CB -0.321 29.980 30.300 0.002 0.000 0.874 64 R HN 0.324 nan 8.270 nan 0.000 0.451 65 F N 0.699 120.716 119.950 0.112 0.000 2.171 65 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 65 F C 2.680 178.545 175.800 0.107 0.000 1.090 65 F CA 0.366 58.426 58.000 0.100 0.000 1.293 65 F CB -0.135 38.941 39.000 0.126 0.000 1.013 65 F HN 0.137 nan 8.300 nan 0.000 0.486 66 A N 0.359 123.379 122.820 0.333 0.000 1.898 66 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 66 A C 2.111 179.881 177.584 0.310 0.000 1.181 66 A CA 1.184 53.378 52.037 0.261 0.000 0.620 66 A CB -0.811 18.292 19.000 0.172 0.000 0.819 66 A HN 0.352 nan 8.150 nan 0.000 0.442 67 L N -1.127 120.288 121.223 0.319 0.000 2.084 67 L HA -0.061 4.279 4.340 -0.000 0.000 0.202 67 L C 2.269 179.217 176.870 0.130 0.000 1.074 67 L CA 1.325 56.289 54.840 0.207 0.000 0.757 67 L CB -0.477 41.650 42.059 0.113 0.000 0.918 67 L HN 0.392 nan 8.230 nan 0.000 0.444 68 E N -0.622 119.655 120.200 0.128 0.000 2.489 68 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 68 E C 0.446 177.094 176.600 0.079 0.000 1.057 68 E CA 0.336 56.790 56.400 0.090 0.000 0.866 68 E CB 0.261 30.012 29.700 0.085 0.000 0.916 68 E HN 0.484 nan 8.360 nan 0.000 0.500 69 T N -2.968 111.645 114.554 0.097 0.000 2.907 69 T HA 0.304 4.654 4.350 -0.000 0.000 0.290 69 T C -2.535 172.180 174.700 0.025 0.000 1.066 69 T CA -2.247 59.875 62.100 0.037 0.000 1.012 69 T CB 1.916 70.782 68.868 -0.003 0.000 1.184 69 T HN -0.351 nan 8.240 nan 0.000 0.522 70 P HA 0.237 nan 4.420 nan 0.000 0.239 70 P C 0.173 177.469 177.300 -0.006 0.000 1.184 70 P CA 0.072 63.162 63.100 -0.017 0.000 0.760 70 P CB -0.418 31.254 31.700 -0.047 0.000 0.884 71 A N 0.690 123.512 122.820 0.004 0.000 2.515 71 A HA -0.022 4.298 4.320 -0.000 0.000 0.263 71 A C 1.268 178.898 177.584 0.076 0.000 1.096 71 A CA 0.311 52.372 52.037 0.040 0.000 0.769 71 A CB -0.063 18.971 19.000 0.056 0.000 1.040 71 A HN 0.197 nan 8.150 nan 0.000 0.505 72 E N 1.993 122.239 120.200 0.078 0.000 2.075 72 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 72 E C 0.489 177.147 176.600 0.097 0.000 0.969 72 E CA 0.458 56.902 56.400 0.074 0.000 0.815 72 E CB 0.209 29.944 29.700 0.058 0.000 0.776 72 E HN 0.835 nan 8.360 nan 0.000 0.457 73 E N 1.655 121.953 120.200 0.164 0.000 2.092 73 E HA 0.289 4.639 4.350 -0.000 0.000 0.271 73 E C -1.541 175.265 176.600 0.343 0.000 0.919 73 E CA -0.299 56.237 56.400 0.228 0.000 0.760 73 E CB 1.386 31.271 29.700 0.309 0.000 1.106 73 E HN -0.151 nan 8.360 nan 0.000 0.408 74 V N 5.283 125.351 119.914 0.257 0.000 2.448 74 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 74 V C -0.971 175.315 176.094 0.319 0.000 1.025 74 V CA -0.698 61.803 62.300 0.335 0.000 0.859 74 V CB 0.997 32.955 31.823 0.226 0.000 0.988 74 V HN 0.642 nan 8.190 nan 0.000 0.431 75 W N 5.125 126.544 121.300 0.198 0.000 2.520 75 W HA 0.778 5.438 4.660 -0.000 0.000 0.323 75 W C -0.852 175.708 176.519 0.068 0.000 1.062 75 W CA -0.674 56.757 57.345 0.144 0.000 1.215 75 W CB 1.458 31.046 29.460 0.213 0.000 1.340 75 W HN 0.241 nan 8.180 nan 0.000 0.516 76 L N 3.386 124.760 121.223 0.252 0.000 2.362 76 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 76 L C -0.404 176.562 176.870 0.160 0.000 0.998 76 L CA -0.832 54.098 54.840 0.150 0.000 0.820 76 L CB 1.484 43.601 42.059 0.097 0.000 1.270 76 L HN 0.475 nan 8.230 nan 0.000 0.415 77 N N 1.262 120.019 118.700 0.095 0.000 2.329 77 N HA 0.704 5.444 4.740 -0.000 0.000 0.282 77 N C -2.102 173.429 175.510 0.035 0.000 1.198 77 N CA -0.473 52.625 53.050 0.081 0.000 0.790 77 N CB 2.136 40.647 38.487 0.041 0.000 1.579 77 N HN 0.593 nan 8.380 nan 0.000 0.475 78 D N 1.931 122.370 120.400 0.065 0.000 2.722 78 D HA 0.141 4.781 4.640 -0.000 0.000 0.231 78 D C -0.392 175.988 176.300 0.133 0.000 1.218 78 D CA -0.405 53.631 54.000 0.061 0.000 0.753 78 D CB 1.550 42.404 40.800 0.089 0.000 1.471 78 D HN 0.584 nan 8.370 nan 0.000 0.455 79 I N 1.339 121.967 120.570 0.097 0.000 3.419 79 I HA 0.007 4.176 4.170 -0.000 0.000 0.286 79 I C 0.615 176.880 176.117 0.247 0.000 1.268 79 I CA 0.502 61.868 61.300 0.110 0.000 1.414 79 I CB 0.246 38.281 38.000 0.057 0.000 1.074 79 I HN 0.136 nan 8.210 nan 0.000 0.457 80 S N 0.376 116.214 115.700 0.230 0.000 2.513 80 S HA 0.057 4.527 4.470 -0.000 0.000 0.276 80 S C 0.964 175.634 174.600 0.116 0.000 1.254 80 S CA -0.410 57.909 58.200 0.199 0.000 1.053 80 S CB 1.398 64.685 63.200 0.145 0.000 0.958 80 S HN 0.356 nan 8.310 nan 0.000 0.491 81 E N 3.926 124.162 120.200 0.060 0.000 2.017 81 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 81 E C 1.058 177.631 176.600 -0.044 0.000 0.997 81 E CA 2.213 58.523 56.400 -0.150 0.000 0.804 81 E CB -0.359 29.334 29.700 -0.013 0.000 0.757 81 E HN 0.787 nan 8.360 nan 0.000 0.448 82 D N 0.181 120.591 120.400 0.016 0.000 2.133 82 D HA -0.209 4.431 4.640 -0.000 0.000 0.192 82 D C 1.793 178.107 176.300 0.022 0.000 1.001 82 D CA 1.978 55.990 54.000 0.020 0.000 0.844 82 D CB -0.677 40.151 40.800 0.045 0.000 0.944 82 D HN 0.354 nan 8.370 nan 0.000 0.447 83 A N -0.060 122.795 122.820 0.059 0.000 1.902 83 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 83 A C 2.218 179.842 177.584 0.067 0.000 1.181 83 A CA 1.380 53.460 52.037 0.072 0.000 0.623 83 A CB -1.045 18.017 19.000 0.104 0.000 0.818 83 A HN 0.328 nan 8.150 nan 0.000 0.443 84 Y N 0.937 121.184 120.300 -0.089 0.000 2.145 84 Y HA -0.187 4.362 4.550 -0.000 0.000 0.286 84 Y C 2.325 178.167 175.900 -0.097 0.000 1.145 84 Y CA 2.041 60.071 58.100 -0.118 0.000 1.148 84 Y CB -0.252 38.019 38.460 -0.314 0.000 0.981 84 Y HN 0.335 nan 8.280 nan 0.000 0.507 85 E N 0.032 120.082 120.200 -0.249 0.000 2.058 85 E HA -0.213 4.136 4.350 -0.000 0.000 0.194 85 E C 2.256 178.727 176.600 -0.215 0.000 0.997 85 E CA 1.358 57.581 56.400 -0.295 0.000 0.801 85 E CB -0.839 28.774 29.700 -0.145 0.000 0.746 85 E HN 0.472 nan 8.360 nan 0.000 0.450 86 L N 0.528 121.678 121.223 -0.121 0.000 2.131 86 L HA -0.096 4.243 4.340 -0.000 0.000 0.210 86 L C 2.306 179.123 176.870 -0.087 0.000 1.092 86 L CA 1.426 56.215 54.840 -0.084 0.000 0.759 86 L CB -0.401 41.632 42.059 -0.043 0.000 0.903 86 L HN 0.097 nan 8.230 nan 0.000 0.435 87 M N -1.086 118.461 119.600 -0.089 0.000 2.117 87 M HA -0.245 4.235 4.480 -0.000 0.000 0.262 87 M C 2.175 178.417 176.300 -0.098 0.000 1.065 87 M CA 1.760 57.023 55.300 -0.061 0.000 1.114 87 M CB -0.255 32.342 32.600 -0.006 0.000 1.361 87 M HN 0.136 nan 8.290 nan 0.000 0.408 88 K N -0.346 119.934 120.400 -0.201 0.000 2.057 88 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 88 K C 2.065 178.601 176.600 -0.107 0.000 1.050 88 K CA 1.141 57.316 56.287 -0.187 0.000 0.935 88 K CB -0.138 32.181 32.500 -0.302 0.000 0.715 88 K HN 0.338 nan 8.250 nan 0.000 0.439 89 R N 0.757 121.193 120.500 -0.106 0.000 2.073 89 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 89 R C 2.033 178.308 176.300 -0.041 0.000 1.134 89 R CA 1.273 57.331 56.100 -0.070 0.000 0.952 89 R CB -0.388 29.869 30.300 -0.073 0.000 0.850 89 R HN 0.246 nan 8.270 nan 0.000 0.433 90 N N 0.445 119.121 118.700 -0.040 0.000 2.223 90 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 90 N C 1.882 177.414 175.510 0.036 0.000 1.016 90 N CA 1.080 54.119 53.050 -0.019 0.000 0.863 90 N CB -0.122 38.348 38.487 -0.028 0.000 0.983 90 N HN 0.042 nan 8.380 nan 0.000 0.429 91 V N 1.472 121.421 119.914 0.058 0.000 2.427 91 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 91 V C 2.371 178.602 176.094 0.227 0.000 1.051 91 V CA 1.101 63.501 62.300 0.167 0.000 1.048 91 V CB -0.303 31.559 31.823 0.064 0.000 0.666 91 V HN 0.244 nan 8.190 nan 0.000 0.456 92 M N -0.916 118.740 119.600 0.093 0.000 2.229 92 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 92 M C 2.077 178.401 176.300 0.041 0.000 1.063 92 M CA 1.450 56.794 55.300 0.073 0.000 1.114 92 M CB -1.104 31.504 32.600 0.014 0.000 1.387 92 M HN 0.301 nan 8.290 nan 0.000 0.420 93 L N 0.653 121.882 121.223 0.010 0.000 2.549 93 L HA -0.089 4.251 4.340 -0.000 0.000 0.229 93 L C 1.470 178.291 176.870 -0.081 0.000 1.158 93 L CA 1.232 56.051 54.840 -0.034 0.000 0.842 93 L CB -0.375 41.658 42.059 -0.044 0.000 0.952 93 L HN 0.349 nan 8.230 nan 0.000 0.452 94 N N -2.413 116.229 118.700 -0.097 0.000 2.145 94 N HA 0.153 4.893 4.740 -0.000 0.000 0.219 94 N C -0.656 174.411 175.510 -0.739 0.000 1.266 94 N CA 0.149 52.972 53.050 -0.379 0.000 0.902 94 N CB 1.138 39.374 38.487 -0.418 0.000 1.078 94 N HN 0.087 nan 8.380 nan 0.000 0.513 95 F N 0.984 120.923 119.950 -0.019 0.000 2.588 95 F HA 0.377 4.904 4.527 -0.000 0.000 0.310 95 F C -0.307 175.482 175.800 -0.018 0.000 1.082 95 F CA -1.039 56.953 58.000 -0.014 0.000 0.929 95 F CB 1.685 40.678 39.000 -0.011 0.000 1.254 95 F HN -0.296 nan 8.300 nan 0.000 0.455 96 D N 0.970 121.461 120.400 0.152 0.000 2.181 96 D HA 0.666 5.306 4.640 -0.000 0.000 0.248 96 D C 0.321 176.666 176.300 0.075 0.000 1.020 96 D CA 0.209 54.256 54.000 0.078 0.000 0.891 96 D CB 1.985 42.809 40.800 0.040 0.000 1.187 96 D HN 0.860 nan 8.370 nan 0.000 0.443 97 G N 1.000 109.825 108.800 0.042 0.000 2.334 97 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.315 97 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.315 97 G C -1.385 173.523 174.900 0.014 0.000 1.284 97 G CA -0.921 44.195 45.100 0.026 0.000 0.985 97 G HN 0.403 nan 8.290 nan 0.000 0.504 98 E N -0.881 119.321 120.200 0.003 0.000 2.191 98 E HA 0.546 4.895 4.350 -0.000 0.000 0.274 98 E C -0.860 175.732 176.600 -0.014 0.000 0.948 98 E CA -0.879 55.518 56.400 -0.005 0.000 0.802 98 E CB 2.531 32.227 29.700 -0.006 0.000 1.137 98 E HN 0.332 nan 8.360 nan 0.000 0.397 99 L N 3.235 124.447 121.223 -0.020 0.000 2.287 99 L HA 0.205 4.545 4.340 -0.000 0.000 0.280 99 L C -0.132 176.723 176.870 -0.024 0.000 1.055 99 L CA -0.025 54.796 54.840 -0.030 0.000 0.863 99 L CB 0.272 42.307 42.059 -0.041 0.000 1.245 99 L HN 0.361 nan 8.230 nan 0.000 0.432 100 R N 3.949 124.435 120.500 -0.023 0.000 2.357 100 R HA 0.104 4.444 4.340 -0.000 0.000 0.330 100 R C -0.046 176.251 176.300 -0.006 0.000 1.102 100 R CA 0.051 56.142 56.100 -0.014 0.000 0.974 100 R CB 0.155 30.445 30.300 -0.015 0.000 1.002 100 R HN 0.681 nan 8.270 nan 0.000 0.463 101 E N 2.134 122.339 120.200 0.009 0.000 2.283 101 E HA 0.240 4.590 4.350 -0.000 0.000 0.271 101 E C -1.400 175.225 176.600 0.040 0.000 1.031 101 E CA -0.518 55.906 56.400 0.039 0.000 0.868 101 E CB 1.403 31.138 29.700 0.057 0.000 1.094 101 E HN 0.436 nan 8.360 nan 0.000 0.401 102 S N 1.653 117.385 115.700 0.054 0.000 2.584 102 S HA 0.385 4.854 4.470 -0.000 0.000 0.282 102 S C -1.069 173.555 174.600 0.042 0.000 1.138 102 S CA 0.233 58.457 58.200 0.040 0.000 0.987 102 S CB 0.550 63.763 63.200 0.022 0.000 1.137 102 S HN 0.920 nan 8.310 nan 0.000 0.457 103 K N 2.127 122.552 120.400 0.042 0.000 3.148 103 K HA -0.010 4.310 4.320 -0.000 0.000 0.267 103 K C 1.802 178.413 176.600 0.018 0.000 0.996 103 K CA 1.910 58.215 56.287 0.029 0.000 0.737 103 K CB -2.784 29.725 32.500 0.015 0.000 1.308 103 K HN 2.644 nan 8.250 nan 0.000 0.470 104 G N -1.903 106.922 108.800 0.043 0.000 2.143 104 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.249 104 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.249 104 G C -0.061 174.785 174.900 -0.089 0.000 0.981 104 G CA 0.949 46.022 45.100 -0.045 0.000 0.665 104 G HN 1.763 nan 8.290 nan 0.000 0.528 105 R N -0.227 120.306 120.500 0.056 0.000 2.515 105 R HA 0.675 5.014 4.340 -0.000 0.000 0.291 105 R C -0.205 176.159 176.300 0.106 0.000 1.046 105 R CA 0.060 56.203 56.100 0.072 0.000 0.914 105 R CB 1.119 31.429 30.300 0.017 0.000 1.191 105 R HN 0.770 nan 8.270 nan 0.000 0.435 106 A N 5.669 128.579 122.820 0.150 0.000 2.312 106 A HA 0.706 5.026 4.320 -0.000 0.000 0.326 106 A C -0.572 176.980 177.584 -0.054 0.000 1.172 106 A CA -0.702 51.367 52.037 0.053 0.000 0.821 106 A CB 0.688 19.714 19.000 0.043 0.000 1.166 106 A HN 0.703 nan 8.150 nan 0.000 0.493 107 I N 0.903 121.425 120.570 -0.080 0.000 2.892 107 I HA 0.568 4.737 4.170 -0.000 0.000 0.306 107 I C -0.884 175.168 176.117 -0.107 0.000 1.078 107 I CA -0.695 60.523 61.300 -0.137 0.000 1.032 107 I CB 2.274 40.191 38.000 -0.138 0.000 1.229 107 I HN 0.581 nan 8.210 nan 0.000 0.435 108 L N 4.363 125.508 121.223 -0.130 0.000 2.611 108 L HA 0.436 4.776 4.340 -0.000 0.000 0.263 108 L C -1.001 175.803 176.870 -0.109 0.000 0.969 108 L CA -0.402 54.375 54.840 -0.105 0.000 0.894 108 L CB 1.024 43.012 42.059 -0.118 0.000 1.229 108 L HN 0.611 nan 8.230 nan 0.000 0.416 109 K N 2.355 122.714 120.400 -0.069 0.000 2.148 109 K HA 0.916 5.235 4.320 -0.000 0.000 0.239 109 K C 0.208 176.790 176.600 -0.031 0.000 1.018 109 K CA 0.045 56.301 56.287 -0.051 0.000 0.923 109 K CB 1.746 34.227 32.500 -0.032 0.000 1.117 109 K HN 0.722 nan 8.250 nan 0.000 0.477 110 G N -0.096 108.695 108.800 -0.015 0.000 2.384 110 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.113 110 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.113 110 G C 0.124 175.032 174.900 0.013 0.000 1.224 110 G CA -0.554 44.550 45.100 0.006 0.000 1.126 110 G HN 0.461 nan 8.290 nan 0.000 0.461 111 E N 0.882 121.101 120.200 0.031 0.000 2.077 111 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 111 E C 0.945 177.559 176.600 0.024 0.000 0.989 111 E CA 1.229 57.651 56.400 0.037 0.000 0.800 111 E CB -0.048 29.690 29.700 0.062 0.000 0.746 111 E HN 0.431 nan 8.360 nan 0.000 0.452 112 K N -0.700 119.703 120.400 0.005 0.000 2.349 112 K HA 0.425 4.745 4.320 -0.000 0.000 0.243 112 K C -0.672 175.892 176.600 -0.060 0.000 1.058 112 K CA -0.523 55.754 56.287 -0.017 0.000 0.871 112 K CB 1.926 34.412 32.500 -0.023 0.000 1.337 112 K HN -0.250 nan 8.250 nan 0.000 0.469 113 T N 1.453 115.973 114.554 -0.057 0.000 2.815 113 T HA 0.468 4.818 4.350 -0.000 0.000 0.289 113 T C -0.546 174.068 174.700 -0.143 0.000 1.000 113 T CA -0.550 61.495 62.100 -0.092 0.000 0.958 113 T CB 0.283 69.126 68.868 -0.042 0.000 0.944 113 T HN 0.298 nan 8.240 nan 0.000 0.442 114 I N 3.579 124.016 120.570 -0.221 0.000 2.354 114 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 114 I C -0.405 175.547 176.117 -0.275 0.000 1.007 114 I CA -0.967 60.188 61.300 -0.242 0.000 1.167 114 I CB 1.476 39.281 38.000 -0.326 0.000 1.320 114 I HN 0.262 nan 8.210 nan 0.000 0.458 115 V N 7.674 127.352 119.914 -0.394 0.000 2.350 115 V HA 0.373 4.493 4.120 -0.000 0.000 0.276 115 V C 0.014 175.965 176.094 -0.238 0.000 1.028 115 V CA -0.456 61.526 62.300 -0.531 0.000 0.860 115 V CB 1.360 32.345 31.823 -1.398 0.000 0.990 115 V HN 0.449 nan 8.190 nan 0.000 0.453 116 I N 4.849 125.368 120.570 -0.084 0.000 2.307 116 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 116 I C 0.146 176.406 176.117 0.238 0.000 1.021 116 I CA 0.187 61.549 61.300 0.103 0.000 1.224 116 I CB 0.916 38.978 38.000 0.103 0.000 1.376 116 I HN 0.584 nan 8.210 nan 0.000 0.470 117 N N 4.194 123.018 118.700 0.207 0.000 2.405 117 N HA 0.257 4.997 4.740 -0.000 0.000 0.299 117 N C -0.891 174.615 175.510 -0.008 0.000 1.075 117 N CA -0.524 52.596 53.050 0.116 0.000 0.884 117 N CB 1.029 39.636 38.487 0.199 0.000 1.194 117 N HN 0.572 nan 8.380 nan 0.000 0.491 118 H N 3.130 121.914 119.070 -0.476 0.000 2.691 118 H HA 0.335 4.891 4.556 -0.000 0.000 0.281 118 H C -1.481 173.688 175.328 -0.265 0.000 1.121 118 H CA -0.465 55.241 56.048 -0.569 0.000 1.254 118 H CB 0.349 29.393 29.762 -1.196 0.000 1.390 118 H HN 0.548 nan 8.280 nan 0.000 0.491 119 D N 2.840 123.119 120.400 -0.201 0.000 2.755 119 D HA -0.029 4.611 4.640 -0.000 0.000 0.277 119 D C -1.414 174.827 176.300 -0.098 0.000 1.261 119 D CA -0.625 53.245 54.000 -0.216 0.000 0.759 119 D CB 1.733 42.453 40.800 -0.133 0.000 1.279 119 D HN 0.616 nan 8.370 nan 0.000 0.420 120 D N 0.478 120.834 120.400 -0.072 0.000 2.401 120 D HA 0.356 4.996 4.640 -0.000 0.000 0.254 120 D C 1.020 177.326 176.300 0.010 0.000 1.192 120 D CA 0.361 54.361 54.000 0.001 0.000 0.885 120 D CB 1.293 42.107 40.800 0.022 0.000 1.147 120 D HN 0.408 nan 8.370 nan 0.000 0.478 121 A N 4.994 127.809 122.820 -0.008 0.000 1.958 121 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 121 A C 1.995 179.598 177.584 0.031 0.000 1.178 121 A CA 1.426 53.419 52.037 -0.073 0.000 0.642 121 A CB -0.466 18.336 19.000 -0.330 0.000 0.816 121 A HN 0.710 nan 8.150 nan 0.000 0.453 122 N N -0.795 118.002 118.700 0.161 0.000 2.188 122 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 122 N C 1.883 177.426 175.510 0.055 0.000 1.018 122 N CA 1.320 54.453 53.050 0.139 0.000 0.858 122 N CB -0.391 38.178 38.487 0.137 0.000 0.989 122 N HN 0.661 nan 8.380 nan 0.000 0.426 123 R N 0.532 121.051 120.500 0.032 0.000 2.073 123 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 123 R C 2.142 178.437 176.300 -0.008 0.000 1.120 123 R CA 0.675 56.777 56.100 0.004 0.000 0.967 123 R CB -0.350 29.943 30.300 -0.013 0.000 0.862 123 R HN 0.104 nan 8.270 nan 0.000 0.436 124 L N 1.102 122.317 121.223 -0.013 0.000 2.012 124 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 124 L C 2.148 178.995 176.870 -0.039 0.000 1.073 124 L CA 1.869 56.695 54.840 -0.024 0.000 0.748 124 L CB -0.363 41.688 42.059 -0.012 0.000 0.891 124 L HN 0.233 nan 8.230 nan 0.000 0.431 125 M N -1.013 118.574 119.600 -0.022 0.000 2.229 125 M HA -0.135 4.344 4.480 -0.000 0.000 0.264 125 M C 2.221 178.528 176.300 0.012 0.000 1.063 125 M CA 1.498 56.797 55.300 -0.001 0.000 1.114 125 M CB -0.524 32.071 32.600 -0.009 0.000 1.387 125 M HN 0.486 nan 8.290 nan 0.000 0.420 126 A N 0.449 123.277 122.820 0.014 0.000 1.969 126 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 126 A C 1.873 179.461 177.584 0.007 0.000 1.169 126 A CA 1.455 53.507 52.037 0.025 0.000 0.635 126 A CB -0.513 18.496 19.000 0.016 0.000 0.810 126 A HN 0.535 nan 8.150 nan 0.000 0.445 127 E N -0.577 119.607 120.200 -0.027 0.000 2.208 127 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 127 E C 0.349 176.888 176.600 -0.103 0.000 0.988 127 E CA 0.356 56.723 56.400 -0.055 0.000 0.828 127 E CB 0.043 29.705 29.700 -0.063 0.000 0.763 127 E HN 0.194 nan 8.360 nan 0.000 0.478 128 R N 1.572 121.985 120.500 -0.146 0.000 3.785 128 R HA 0.163 4.503 4.340 -0.000 0.000 0.255 128 R C -0.784 175.472 176.300 -0.073 0.000 1.485 128 R CA -0.310 55.628 56.100 -0.270 0.000 1.555 128 R CB -0.827 29.146 30.300 -0.545 0.000 1.362 128 R HN 0.186 nan 8.270 nan 0.000 0.702 129 H N 2.832 121.845 119.070 -0.095 0.000 2.886 129 H HA 0.057 4.613 4.556 -0.000 0.000 0.329 129 H C 0.294 175.583 175.328 -0.066 0.000 1.044 129 H CA 0.350 56.355 56.048 -0.070 0.000 1.456 129 H CB 0.517 30.242 29.762 -0.062 0.000 1.464 129 H HN 0.136 nan 8.280 nan 0.000 0.573 130 R N 3.241 123.438 120.500 -0.505 0.000 3.301 130 R HA -0.287 4.052 4.340 -0.000 0.000 0.249 130 R C -0.312 175.836 176.300 -0.253 0.000 0.964 130 R CA 1.050 56.928 56.100 -0.370 0.000 0.653 130 R CB -2.548 27.529 30.300 -0.371 0.000 1.043 130 R HN 0.797 nan 8.270 nan 0.000 0.454 131 Y N -0.835 119.214 120.300 -0.419 0.000 2.500 131 Y HA 0.234 4.784 4.550 -0.000 0.000 0.284 131 Y C 0.671 176.090 175.900 -0.801 0.000 1.118 131 Y CA 0.378 58.090 58.100 -0.646 0.000 1.241 131 Y CB 0.526 38.441 38.460 -0.910 0.000 1.171 131 Y HN 0.061 nan 8.280 nan 0.000 0.540 132 F N -0.063 119.778 119.950 -0.182 0.000 2.397 132 F HA 0.253 4.780 4.527 -0.000 0.000 0.331 132 F C 1.285 176.935 175.800 -0.251 0.000 1.090 132 F CA -0.557 57.314 58.000 -0.216 0.000 1.065 132 F CB 0.771 39.711 39.000 -0.102 0.000 1.184 132 F HN 0.013 nan 8.300 nan 0.000 0.499 133 H N 1.366 120.539 119.070 0.171 0.000 2.512 133 H HA 0.082 4.638 4.556 -0.000 0.000 0.279 133 H C -0.526 174.937 175.328 0.225 0.000 0.999 133 H CA 0.898 57.020 56.048 0.123 0.000 1.283 133 H CB 0.435 30.246 29.762 0.082 0.000 1.421 133 H HN 0.423 nan 8.280 nan 0.000 0.554 134 F N 0.611 120.662 119.950 0.169 0.000 2.604 134 F HA 0.444 4.971 4.527 -0.000 0.000 0.316 134 F C -1.808 173.991 175.800 -0.001 0.000 1.136 134 F CA -1.015 57.023 58.000 0.064 0.000 0.989 134 F CB 1.236 40.232 39.000 -0.007 0.000 1.258 134 F HN -0.260 nan 8.300 nan 0.000 0.451 135 I N 4.878 124.916 120.570 -0.886 0.000 2.545 135 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 135 I C -1.420 174.076 176.117 -1.035 0.000 1.040 135 I CA -0.738 60.087 61.300 -0.791 0.000 1.068 135 I CB 2.022 39.736 38.000 -0.478 0.000 1.251 135 I HN 0.446 nan 8.210 nan 0.000 0.424 136 D N 7.105 127.117 120.400 -0.647 0.000 2.408 136 D HA 0.448 5.088 4.640 -0.000 0.000 0.243 136 D C -1.152 175.000 176.300 -0.246 0.000 1.075 136 D CA -0.291 53.498 54.000 -0.352 0.000 0.832 136 D CB 1.621 42.487 40.800 0.110 0.000 1.162 136 D HN 0.335 nan 8.370 nan 0.000 0.515 137 L N 3.477 124.557 121.223 -0.239 0.000 2.276 137 L HA 0.363 4.703 4.340 -0.000 0.000 0.286 137 L C -0.310 176.444 176.870 -0.193 0.000 1.024 137 L CA -0.576 54.127 54.840 -0.229 0.000 0.826 137 L CB 1.399 43.347 42.059 -0.186 0.000 1.211 137 L HN 0.293 nan 8.230 nan 0.000 0.422 138 D N 5.055 125.328 120.400 -0.212 0.000 2.443 138 D HA 0.298 4.938 4.640 -0.000 0.000 0.281 138 D C -2.315 173.837 176.300 -0.246 0.000 1.210 138 D CA -1.191 52.691 54.000 -0.196 0.000 0.875 138 D CB 1.330 42.028 40.800 -0.170 0.000 1.125 138 D HN 0.166 nan 8.370 nan 0.000 0.503 139 P HA 0.191 nan 4.420 nan 0.000 0.293 139 P C 0.657 177.819 177.300 -0.230 0.000 1.304 139 P CA -0.561 62.386 63.100 -0.255 0.000 0.767 139 P CB 0.975 32.656 31.700 -0.031 0.000 1.247 140 F N -0.371 119.498 119.950 -0.135 0.000 2.039 140 F HA -0.006 4.521 4.527 -0.000 0.000 0.294 140 F C 2.421 178.171 175.800 -0.084 0.000 1.130 140 F CA 2.470 60.347 58.000 -0.204 0.000 1.189 140 F CB -1.474 37.404 39.000 -0.202 0.000 0.983 140 F HN 0.409 nan 8.300 nan 0.000 0.471 141 G N -1.707 107.212 108.800 0.198 0.000 2.601 141 G HA2 0.186 4.146 3.960 -0.000 0.000 0.214 141 G HA3 0.186 4.146 3.960 -0.000 0.000 0.214 141 G C 0.004 174.993 174.900 0.148 0.000 2.067 141 G CA 0.351 45.544 45.100 0.155 0.000 0.774 141 G HN 0.239 nan 8.290 nan 0.000 0.729 142 S N 1.234 117.011 115.700 0.128 0.000 2.610 142 S HA 0.486 4.956 4.470 -0.000 0.000 0.273 142 S C -1.448 173.204 174.600 0.086 0.000 1.274 142 S CA -1.154 57.115 58.200 0.116 0.000 1.023 142 S CB 1.799 64.998 63.200 -0.002 0.000 0.962 142 S HN 0.222 nan 8.310 nan 0.000 0.523 143 P HA 0.137 nan 4.420 nan 0.000 0.264 143 P C 1.281 178.584 177.300 0.005 0.000 1.259 143 P CA -0.011 63.155 63.100 0.110 0.000 0.841 143 P CB 0.146 31.878 31.700 0.054 0.000 1.232 144 M N 1.438 120.953 119.600 -0.142 0.000 2.192 144 M HA -0.179 4.301 4.480 -0.000 0.000 0.259 144 M C 1.705 177.830 176.300 -0.292 0.000 1.071 144 M CA 1.843 56.975 55.300 -0.280 0.000 1.082 144 M CB -1.715 30.653 32.600 -0.387 0.000 1.373 144 M HN 0.211 nan 8.290 nan 0.000 0.408 145 E N -1.158 118.807 120.200 -0.392 0.000 2.494 145 E HA -0.051 4.298 4.350 -0.000 0.000 0.193 145 E C 0.844 177.046 176.600 -0.663 0.000 1.074 145 E CA 0.493 56.574 56.400 -0.532 0.000 0.867 145 E CB -0.195 29.102 29.700 -0.671 0.000 0.924 145 E HN 0.400 nan 8.360 nan 0.000 0.502 146 F N -0.695 119.197 119.950 -0.096 0.000 2.784 146 F HA 0.241 4.768 4.527 -0.000 0.000 0.323 146 F C 1.309 177.049 175.800 -0.099 0.000 1.085 146 F CA -0.632 57.313 58.000 -0.090 0.000 1.196 146 F CB 0.196 39.132 39.000 -0.107 0.000 1.053 146 F HN 0.039 nan 8.300 nan 0.000 0.578 147 L N 0.913 122.133 121.223 -0.005 0.000 2.012 147 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 147 L C 1.947 178.823 176.870 0.010 0.000 1.073 147 L CA 2.162 56.953 54.840 -0.082 0.000 0.748 147 L CB -0.763 41.106 42.059 -0.316 0.000 0.891 147 L HN 0.113 nan 8.230 nan 0.000 0.431 148 D N -1.834 118.621 120.400 0.092 0.000 2.097 148 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 148 D C 1.915 178.315 176.300 0.167 0.000 0.984 148 D CA 1.712 55.874 54.000 0.270 0.000 0.826 148 D CB 0.037 41.045 40.800 0.346 0.000 0.973 148 D HN 0.380 nan 8.370 nan 0.000 0.460 149 T N -0.485 114.131 114.554 0.104 0.000 2.867 149 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 149 T C 1.889 176.594 174.700 0.008 0.000 1.057 149 T CA 1.096 63.232 62.100 0.060 0.000 1.136 149 T CB -0.329 68.582 68.868 0.071 0.000 0.874 149 T HN 0.236 nan 8.240 nan 0.000 0.466 150 A N 1.198 124.022 122.820 0.007 0.000 1.969 150 A HA 0.121 4.440 4.320 -0.000 0.000 0.218 150 A C 2.121 179.663 177.584 -0.069 0.000 1.169 150 A CA 0.908 52.917 52.037 -0.046 0.000 0.635 150 A CB -0.701 18.260 19.000 -0.064 0.000 0.810 150 A HN 0.483 nan 8.150 nan 0.000 0.445 151 L N -1.498 119.697 121.223 -0.047 0.000 2.551 151 L HA -0.003 4.337 4.340 -0.000 0.000 0.228 151 L C 2.506 179.195 176.870 -0.302 0.000 1.153 151 L CA 0.585 55.377 54.840 -0.080 0.000 0.851 151 L CB -0.151 41.973 42.059 0.109 0.000 0.959 151 L HN 0.340 nan 8.230 nan 0.000 0.451 152 R N -2.233 118.088 120.500 -0.299 0.000 2.316 152 R HA 0.080 4.419 4.340 -0.000 0.000 0.201 152 R C 2.308 178.419 176.300 -0.315 0.000 0.888 152 R CA 0.391 56.258 56.100 -0.389 0.000 1.041 152 R CB 0.359 30.515 30.300 -0.239 0.000 1.115 152 R HN 0.053 nan 8.270 nan 0.000 0.559 153 S N 0.679 116.289 115.700 -0.149 0.000 2.425 153 S HA 0.172 4.641 4.470 -0.000 0.000 0.225 153 S C 0.859 175.442 174.600 -0.028 0.000 1.024 153 S CA 0.330 58.498 58.200 -0.054 0.000 0.951 153 S CB 0.106 63.345 63.200 0.065 0.000 0.796 153 S HN 0.339 nan 8.310 nan 0.000 0.498 154 A N 2.250 125.039 122.820 -0.052 0.000 2.386 154 A HA 0.449 4.768 4.320 -0.000 0.000 0.248 154 A C 0.300 177.813 177.584 -0.118 0.000 1.082 154 A CA -0.433 51.585 52.037 -0.033 0.000 0.789 154 A CB 0.242 19.218 19.000 -0.039 0.000 1.025 154 A HN 0.358 nan 8.150 nan 0.000 0.490 155 K N 0.562 120.897 120.400 -0.109 0.000 2.336 155 K HA 0.040 4.359 4.320 -0.000 0.000 0.262 155 K C 1.011 177.564 176.600 -0.079 0.000 0.992 155 K CA 0.039 56.250 56.287 -0.127 0.000 0.927 155 K CB 0.301 32.741 32.500 -0.099 0.000 0.956 155 K HN 0.691 nan 8.250 nan 0.000 0.495 156 R N 1.141 121.598 120.500 -0.071 0.000 2.328 156 R HA -0.067 4.273 4.340 -0.000 0.000 0.207 156 R C 0.831 177.134 176.300 0.005 0.000 1.056 156 R CA 0.973 57.053 56.100 -0.034 0.000 1.016 156 R CB 0.100 30.387 30.300 -0.022 0.000 0.872 156 R HN 0.344 nan 8.270 nan 0.000 0.471 157 R N -0.303 120.205 120.500 0.014 0.000 2.616 157 R HA 0.163 4.503 4.340 -0.000 0.000 0.427 157 R C 0.379 176.717 176.300 0.064 0.000 1.030 157 R CA -0.273 55.851 56.100 0.040 0.000 1.133 157 R CB 1.550 31.875 30.300 0.041 0.000 1.444 157 R HN 0.061 nan 8.270 nan 0.000 0.578 158 G N 0.752 109.586 108.800 0.056 0.000 2.621 158 G HA2 0.414 4.374 3.960 -0.000 0.000 0.271 158 G HA3 0.414 4.374 3.960 -0.000 0.000 0.271 158 G C -0.359 174.610 174.900 0.114 0.000 1.236 158 G CA -0.345 44.814 45.100 0.097 0.000 0.958 158 G HN -0.018 nan 8.290 nan 0.000 0.512 159 I N -0.610 120.070 120.570 0.184 0.000 2.493 159 I HA 0.445 4.615 4.170 -0.000 0.000 0.298 159 I C -0.549 175.681 176.117 0.189 0.000 0.998 159 I CA -0.602 60.846 61.300 0.248 0.000 1.137 159 I CB 1.909 40.151 38.000 0.402 0.000 1.310 159 I HN 0.236 nan 8.210 nan 0.000 0.445 160 L N 4.901 126.200 121.223 0.127 0.000 2.385 160 L HA 0.872 5.212 4.340 -0.000 0.000 0.273 160 L C -0.197 176.675 176.870 0.004 0.000 0.990 160 L CA -0.068 54.739 54.840 -0.055 0.000 0.821 160 L CB 1.814 43.831 42.059 -0.071 0.000 1.279 160 L HN 0.632 nan 8.230 nan 0.000 0.412 161 G N 4.432 113.127 108.800 -0.175 0.000 2.502 161 G HA2 0.604 4.564 3.960 -0.000 0.000 0.311 161 G HA3 0.604 4.564 3.960 -0.000 0.000 0.311 161 G C -1.576 173.131 174.900 -0.323 0.000 1.270 161 G CA -0.355 44.615 45.100 -0.216 0.000 0.948 161 G HN 0.460 nan 8.290 nan 0.000 0.487 162 V N 1.846 121.543 119.914 -0.362 0.000 2.604 162 V HA 0.686 4.806 4.120 -0.000 0.000 0.305 162 V C 0.035 175.979 176.094 -0.251 0.000 1.043 162 V CA -0.559 61.590 62.300 -0.251 0.000 0.888 162 V CB 2.184 33.905 31.823 -0.170 0.000 0.995 162 V HN 0.737 nan 8.190 nan 0.000 0.429 163 T N 3.367 117.818 114.554 -0.172 0.000 2.841 163 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 163 T C -0.454 174.239 174.700 -0.011 0.000 1.000 163 T CA -0.402 61.621 62.100 -0.128 0.000 0.977 163 T CB 1.704 70.450 68.868 -0.204 0.000 0.979 163 T HN 0.964 nan 8.240 nan 0.000 0.446 164 A N 1.747 124.629 122.820 0.104 0.000 2.357 164 A HA 0.602 4.922 4.320 -0.000 0.000 0.295 164 A C 0.673 178.443 177.584 0.310 0.000 1.121 164 A CA -0.702 51.449 52.037 0.190 0.000 0.742 164 A CB 0.805 19.907 19.000 0.169 0.000 1.181 164 A HN 0.734 nan 8.150 nan 0.000 0.454 165 T N 0.496 115.195 114.554 0.241 0.000 3.122 165 T HA 0.057 4.407 4.350 -0.000 0.000 0.250 165 T C 0.382 175.249 174.700 0.279 0.000 1.067 165 T CA 0.421 62.684 62.100 0.272 0.000 0.966 165 T CB -0.192 68.787 68.868 0.184 0.000 1.002 165 T HN 0.601 nan 8.240 nan 0.000 0.542 166 D N 1.831 122.400 120.400 0.281 0.000 2.982 166 D HA 0.212 4.852 4.640 -0.000 0.000 0.238 166 D C 1.719 178.181 176.300 0.270 0.000 1.168 166 D CA -0.314 53.842 54.000 0.260 0.000 0.947 166 D CB -0.500 40.481 40.800 0.302 0.000 1.147 166 D HN 0.350 nan 8.370 nan 0.000 0.450 167 G N 0.400 109.416 108.800 0.359 0.000 2.450 167 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.220 167 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.220 167 G C 1.608 176.653 174.900 0.241 0.000 1.130 167 G CA 0.751 46.126 45.100 0.459 0.000 0.760 167 G HN 0.456 nan 8.290 nan 0.000 0.557 168 A N 1.786 124.700 122.820 0.155 0.000 1.873 168 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 168 A C 1.080 178.672 177.584 0.013 0.000 1.193 168 A CA 2.235 54.282 52.037 0.017 0.000 0.629 168 A CB -1.123 17.927 19.000 0.084 0.000 0.826 168 A HN 0.457 nan 8.150 nan 0.000 0.447 169 P HA -0.023 nan 4.420 nan 0.000 0.217 169 P C 1.568 178.872 177.300 0.006 0.000 1.154 169 P CA 0.757 63.936 63.100 0.132 0.000 0.841 169 P CB -0.157 31.687 31.700 0.240 0.000 0.790 170 L N -0.696 120.458 121.223 -0.115 0.000 2.265 170 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 170 L C 2.156 178.891 176.870 -0.225 0.000 1.117 170 L CA 1.092 55.703 54.840 -0.382 0.000 0.782 170 L CB -0.636 40.899 42.059 -0.872 0.000 0.914 170 L HN 0.047 nan 8.230 nan 0.000 0.441 171 C N -0.226 119.048 119.300 -0.044 0.000 2.754 171 C HA 0.378 4.838 4.460 -0.000 0.000 0.276 171 C C 1.818 176.762 174.990 -0.076 0.000 1.264 171 C CA 0.311 59.322 59.018 -0.012 0.000 1.700 171 C CB -0.803 27.002 27.740 0.109 0.000 1.885 171 C HN 0.821 nan 8.230 nan 0.000 0.607 172 G N 0.743 109.503 108.800 -0.068 0.000 2.241 172 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 172 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 172 G C 1.178 176.054 174.900 -0.040 0.000 0.998 172 G CA 0.417 45.486 45.100 -0.052 0.000 0.621 172 G HN 0.616 nan 8.290 nan 0.000 0.519 173 A N -0.041 122.721 122.820 -0.096 0.000 1.917 173 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 173 A C 1.177 178.669 177.584 -0.152 0.000 1.182 173 A CA 1.970 53.892 52.037 -0.192 0.000 0.633 173 A CB -0.374 18.406 19.000 -0.366 0.000 0.819 173 A HN 0.899 nan 8.150 nan 0.000 0.448 174 H N -1.203 117.891 119.070 0.040 0.000 2.418 174 H HA 0.199 4.755 4.556 -0.000 0.000 0.238 174 H C -1.834 173.521 175.328 0.045 0.000 1.403 174 H CA -2.064 54.009 56.048 0.042 0.000 1.419 174 H CB 1.174 30.964 29.762 0.047 0.000 1.463 174 H HN 0.317 nan 8.280 nan 0.000 0.515 175 P HA -0.248 nan 4.420 nan 0.000 0.214 175 P C 1.331 178.687 177.300 0.094 0.000 1.163 175 P CA 1.275 64.437 63.100 0.103 0.000 0.889 175 P CB 0.473 32.225 31.700 0.087 0.000 0.790 176 R N -0.092 120.456 120.500 0.080 0.000 2.117 176 R HA -0.128 4.212 4.340 -0.000 0.000 0.243 176 R C 2.594 178.923 176.300 0.050 0.000 1.143 176 R CA 1.737 57.868 56.100 0.052 0.000 0.968 176 R CB -1.100 29.218 30.300 0.031 0.000 0.863 176 R HN 0.205 nan 8.270 nan 0.000 0.444 177 A N 0.535 123.397 122.820 0.069 0.000 1.855 177 A HA -0.218 4.101 4.320 -0.000 0.000 0.215 177 A C 2.399 180.036 177.584 0.088 0.000 1.191 177 A CA 1.498 53.572 52.037 0.062 0.000 0.613 177 A CB -1.148 17.907 19.000 0.091 0.000 0.829 177 A HN 0.568 nan 8.150 nan 0.000 0.442 178 C N -1.057 118.336 119.300 0.153 0.000 2.403 178 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 178 C C 2.493 177.585 174.990 0.170 0.000 1.248 178 C CA 1.384 60.547 59.018 0.241 0.000 1.762 178 C CB -1.482 26.357 27.740 0.164 0.000 2.014 178 C HN 0.549 nan 8.230 nan 0.000 0.486 179 L N 0.869 122.150 121.223 0.096 0.000 2.141 179 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 179 L C 2.781 179.670 176.870 0.032 0.000 1.094 179 L CA 1.738 56.617 54.840 0.065 0.000 0.763 179 L CB -0.742 41.346 42.059 0.048 0.000 0.908 179 L HN 0.315 nan 8.230 nan 0.000 0.437 180 R N -0.999 119.505 120.500 0.006 0.000 2.093 180 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 180 R C 2.018 178.263 176.300 -0.091 0.000 1.101 180 R CA 1.113 57.194 56.100 -0.031 0.000 0.979 180 R CB -0.036 30.242 30.300 -0.036 0.000 0.877 180 R HN 0.378 nan 8.270 nan 0.000 0.441 181 K N -0.797 119.494 120.400 -0.181 0.000 2.168 181 K HA 0.016 4.335 4.320 -0.000 0.000 0.201 181 K C 1.001 177.273 176.600 -0.547 0.000 1.049 181 K CA 0.897 56.916 56.287 -0.447 0.000 0.974 181 K CB 0.252 32.303 32.500 -0.748 0.000 0.792 181 K HN 0.153 nan 8.250 nan 0.000 0.463 182 Y N 0.745 121.035 120.300 -0.018 0.000 2.507 182 Y HA 0.323 4.873 4.550 -0.000 0.000 0.254 182 Y C 0.020 175.927 175.900 0.011 0.000 1.171 182 Y CA -0.508 57.578 58.100 -0.023 0.000 1.238 182 Y CB -0.102 38.318 38.460 -0.068 0.000 1.148 182 Y HN -0.094 nan 8.280 nan 0.000 0.525 183 L N 0.425 121.712 121.223 0.107 0.000 3.854 183 L HA -0.286 4.053 4.340 -0.000 0.000 0.460 183 L C 0.008 176.925 176.870 0.079 0.000 1.228 183 L CA 0.735 55.627 54.840 0.086 0.000 0.760 183 L CB -1.629 40.486 42.059 0.093 0.000 1.597 183 L HN 0.336 nan 8.230 nan 0.000 0.852 184 A N -0.582 122.290 122.820 0.086 0.000 2.604 184 A HA 0.770 5.090 4.320 -0.000 0.000 0.295 184 A C -0.638 176.982 177.584 0.060 0.000 1.067 184 A CA -0.507 51.562 52.037 0.054 0.000 0.683 184 A CB 1.674 20.685 19.000 0.018 0.000 1.281 184 A HN -0.064 nan 8.150 nan 0.000 0.407 185 V N 3.894 123.846 119.914 0.063 0.000 2.385 185 V HA 0.402 4.522 4.120 -0.000 0.000 0.269 185 V C -1.884 174.287 176.094 0.128 0.000 1.043 185 V CA -0.998 61.356 62.300 0.090 0.000 0.906 185 V CB 0.946 32.809 31.823 0.066 0.000 0.995 185 V HN 0.789 nan 8.190 nan 0.000 0.467 186 P HA 0.302 nan 4.420 nan 0.000 0.279 186 P C -1.028 176.261 177.300 -0.018 0.000 1.252 186 P CA -0.618 62.482 63.100 0.000 0.000 0.811 186 P CB 1.869 33.544 31.700 -0.042 0.000 1.035 187 L N 3.034 124.095 121.223 -0.269 0.000 2.319 187 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 187 L C 0.371 176.994 176.870 -0.412 0.000 1.005 187 L CA -0.792 53.696 54.840 -0.586 0.000 0.828 187 L CB 0.723 42.228 42.059 -0.923 0.000 1.227 187 L HN 0.363 nan 8.230 nan 0.000 0.415 188 R N 3.822 124.142 120.500 -0.300 0.000 2.457 188 R HA 0.940 5.280 4.340 -0.000 0.000 0.284 188 R C -0.047 176.094 176.300 -0.266 0.000 1.024 188 R CA -0.045 55.923 56.100 -0.221 0.000 1.025 188 R CB 1.152 31.384 30.300 -0.113 0.000 1.063 188 R HN 0.861 nan 8.270 nan 0.000 0.493 189 G N 1.368 110.018 108.800 -0.249 0.000 2.293 189 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.282 189 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.282 189 G C 0.177 174.898 174.900 -0.298 0.000 1.299 189 G CA -0.146 44.812 45.100 -0.236 0.000 1.018 189 G HN 0.699 nan 8.290 nan 0.000 0.478 190 E N -0.176 119.881 120.200 -0.238 0.000 2.333 190 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 190 E C 1.754 178.149 176.600 -0.341 0.000 1.007 190 E CA 1.377 57.657 56.400 -0.200 0.000 0.845 190 E CB 0.006 29.692 29.700 -0.022 0.000 0.766 190 E HN 0.267 nan 8.360 nan 0.000 0.507 191 L N 1.117 121.999 121.223 -0.570 0.000 2.590 191 L HA 0.080 4.420 4.340 -0.000 0.000 0.227 191 L C 2.444 178.978 176.870 -0.561 0.000 1.099 191 L CA 0.434 54.845 54.840 -0.715 0.000 0.872 191 L CB -0.122 41.356 42.059 -0.968 0.000 1.088 191 L HN 0.430 nan 8.230 nan 0.000 0.479 192 C N -1.270 117.739 119.300 -0.484 0.000 2.392 192 C HA -0.280 4.180 4.460 -0.000 0.000 0.276 192 C C 2.498 177.384 174.990 -0.172 0.000 1.212 192 C CA 1.247 60.064 59.018 -0.335 0.000 1.791 192 C CB -1.535 26.051 27.740 -0.258 0.000 2.063 192 C HN 0.612 nan 8.230 nan 0.000 0.481 193 H N 0.425 119.310 119.070 -0.307 0.000 2.319 193 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 193 H C 2.474 177.641 175.328 -0.267 0.000 1.092 193 H CA 1.882 57.706 56.048 -0.373 0.000 1.302 193 H CB -0.137 29.277 29.762 -0.579 0.000 1.373 193 H HN 0.658 nan 8.280 nan 0.000 0.497 194 E N 0.608 120.461 120.200 -0.578 0.000 2.046 194 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 194 E C 2.350 178.683 176.600 -0.446 0.000 0.982 194 E CA 0.773 56.539 56.400 -1.058 0.000 0.800 194 E CB 0.206 29.091 29.700 -1.357 0.000 0.756 194 E HN 0.150 nan 8.360 nan 0.000 0.449 195 V N 0.864 120.535 119.914 -0.405 0.000 2.392 195 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 195 V C 2.373 178.315 176.094 -0.253 0.000 1.059 195 V CA 1.979 64.084 62.300 -0.326 0.000 1.051 195 V CB -0.944 30.651 31.823 -0.381 0.000 0.658 195 V HN 0.499 nan 8.190 nan 0.000 0.455 196 G N -0.548 108.130 108.800 -0.205 0.000 2.418 196 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 196 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 196 G C 1.681 176.317 174.900 -0.440 0.000 1.158 196 G CA 1.446 46.294 45.100 -0.420 0.000 0.771 196 G HN 0.478 nan 8.290 nan 0.000 0.545 197 T N 0.714 115.317 114.554 0.082 0.000 2.788 197 T HA -0.073 4.276 4.350 -0.000 0.000 0.268 197 T C 2.434 177.154 174.700 0.034 0.000 1.044 197 T CA 1.019 63.264 62.100 0.242 0.000 1.139 197 T CB -0.124 69.024 68.868 0.467 0.000 0.867 197 T HN 0.253 nan 8.240 nan 0.000 0.454 198 R N 0.300 120.789 120.500 -0.018 0.000 2.148 198 R HA 0.167 4.507 4.340 -0.000 0.000 0.223 198 R C 2.353 178.631 176.300 -0.036 0.000 1.088 198 R CA 0.753 56.866 56.100 0.022 0.000 0.985 198 R CB -0.375 29.922 30.300 -0.004 0.000 0.880 198 R HN 0.411 nan 8.270 nan 0.000 0.451 199 I N 0.836 121.312 120.570 -0.157 0.000 2.315 199 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 199 I C 2.424 178.439 176.117 -0.170 0.000 1.117 199 I CA 0.942 62.134 61.300 -0.181 0.000 1.404 199 I CB -0.128 37.701 38.000 -0.285 0.000 1.071 199 I HN 0.200 nan 8.210 nan 0.000 0.419 200 L N 0.350 121.430 121.223 -0.239 0.000 2.005 200 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 200 L C 2.614 179.423 176.870 -0.103 0.000 1.072 200 L CA 1.489 56.218 54.840 -0.186 0.000 0.744 200 L CB -0.135 41.805 42.059 -0.198 0.000 0.895 200 L HN 0.015 nan 8.230 nan 0.000 0.433 201 V N 0.143 119.991 119.914 -0.110 0.000 2.332 201 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 201 V C 2.587 178.598 176.094 -0.139 0.000 1.055 201 V CA 1.937 64.116 62.300 -0.202 0.000 1.038 201 V CB -1.320 30.304 31.823 -0.332 0.000 0.651 201 V HN 0.664 nan 8.190 nan 0.000 0.450 202 G N -1.131 107.682 108.800 0.021 0.000 2.471 202 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 202 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 202 G C 1.678 176.629 174.900 0.085 0.000 1.125 202 G CA 1.010 46.180 45.100 0.117 0.000 0.775 202 G HN 0.395 nan 8.290 nan 0.000 0.548 203 V N 0.595 120.545 119.914 0.059 0.000 2.649 203 V HA 0.052 4.172 4.120 -0.000 0.000 0.248 203 V C 2.643 178.813 176.094 0.127 0.000 1.054 203 V CA 0.971 63.345 62.300 0.124 0.000 1.073 203 V CB -0.193 31.705 31.823 0.124 0.000 0.699 203 V HN 0.420 nan 8.190 nan 0.000 0.463 204 I N 0.626 121.209 120.570 0.023 0.000 2.179 204 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 204 I C 2.739 178.901 176.117 0.075 0.000 1.088 204 I CA 1.525 62.831 61.300 0.009 0.000 1.357 204 I CB -0.717 37.239 38.000 -0.073 0.000 1.051 204 I HN 0.358 nan 8.210 nan 0.000 0.409 205 A N 0.911 123.752 122.820 0.037 0.000 1.908 205 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 205 A C 2.412 180.096 177.584 0.167 0.000 1.181 205 A CA 1.613 53.702 52.037 0.088 0.000 0.627 205 A CB -0.580 18.504 19.000 0.141 0.000 0.818 205 A HN 0.323 nan 8.150 nan 0.000 0.445 206 R N -2.262 118.354 120.500 0.194 0.000 2.075 206 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 206 R C 1.970 178.371 176.300 0.167 0.000 1.126 206 R CA 1.551 57.769 56.100 0.197 0.000 0.963 206 R CB -0.409 30.005 30.300 0.190 0.000 0.858 206 R HN 0.626 nan 8.270 nan 0.000 0.435 207 Y N 0.250 120.581 120.300 0.051 0.000 2.352 207 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 207 Y C 2.318 178.247 175.900 0.049 0.000 1.136 207 Y CA 1.075 59.199 58.100 0.040 0.000 1.227 207 Y CB -0.217 38.282 38.460 0.064 0.000 0.991 207 Y HN 0.112 nan 8.280 nan 0.000 0.545 208 A N -0.493 122.469 122.820 0.237 0.000 2.016 208 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 208 A C 2.416 180.081 177.584 0.134 0.000 1.162 208 A CA 1.097 53.278 52.037 0.241 0.000 0.662 208 A CB -0.984 18.131 19.000 0.190 0.000 0.812 208 A HN 0.345 nan 8.150 nan 0.000 0.450 209 A N 1.511 124.374 122.820 0.071 0.000 1.948 209 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 209 A C 2.048 179.602 177.584 -0.049 0.000 1.177 209 A CA 2.015 54.074 52.037 0.036 0.000 0.636 209 A CB -0.589 18.442 19.000 0.051 0.000 0.815 209 A HN 0.726 nan 8.150 nan 0.000 0.449 210 K N -1.963 118.319 120.400 -0.198 0.000 2.442 210 K HA -0.118 4.202 4.320 -0.000 0.000 0.198 210 K C 0.616 177.030 176.600 -0.310 0.000 1.042 210 K CA 1.349 57.451 56.287 -0.308 0.000 0.958 210 K CB -0.361 31.864 32.500 -0.458 0.000 0.766 210 K HN 0.498 nan 8.250 nan 0.000 0.474 211 Y N 1.564 121.884 120.300 0.033 0.000 2.493 211 Y HA 0.150 4.700 4.550 -0.000 0.000 0.275 211 Y C -0.552 175.368 175.900 0.034 0.000 1.183 211 Y CA -0.916 57.207 58.100 0.037 0.000 1.258 211 Y CB -0.041 38.445 38.460 0.043 0.000 1.108 211 Y HN 0.101 nan 8.280 nan 0.000 0.521 212 D N 0.721 121.189 120.400 0.114 0.000 2.699 212 D HA -0.187 4.453 4.640 -0.000 0.000 0.239 212 D C -0.893 175.470 176.300 0.106 0.000 1.136 212 D CA 0.771 54.824 54.000 0.088 0.000 0.668 212 D CB -1.253 39.591 40.800 0.073 0.000 1.060 212 D HN 0.298 nan 8.370 nan 0.000 0.429 213 L N -0.556 120.743 121.223 0.127 0.000 2.381 213 L HA 0.777 5.117 4.340 -0.000 0.000 0.268 213 L C 1.223 178.161 176.870 0.112 0.000 0.997 213 L CA -0.790 54.122 54.840 0.120 0.000 0.818 213 L CB 2.262 44.410 42.059 0.147 0.000 1.310 213 L HN 0.108 nan 8.230 nan 0.000 0.416 214 G N 1.609 110.470 108.800 0.100 0.000 2.932 214 G HA2 0.863 4.823 3.960 -0.000 0.000 0.283 214 G HA3 0.863 4.823 3.960 -0.000 0.000 0.283 214 G C -1.045 173.907 174.900 0.087 0.000 1.336 214 G CA -0.598 44.568 45.100 0.110 0.000 1.056 214 G HN 0.664 nan 8.290 nan 0.000 0.522 215 I N -3.200 117.419 120.570 0.082 0.000 2.994 215 I HA 0.706 4.876 4.170 -0.000 0.000 0.306 215 I C -2.059 174.080 176.117 0.036 0.000 1.195 215 I CA -1.101 60.207 61.300 0.014 0.000 1.001 215 I CB 2.997 40.932 38.000 -0.108 0.000 1.244 215 I HN 0.163 nan 8.210 nan 0.000 0.437 216 D N 3.225 123.636 120.400 0.019 0.000 2.757 216 D HA 0.407 5.047 4.640 -0.000 0.000 0.249 216 D C -0.697 175.609 176.300 0.011 0.000 1.168 216 D CA -0.188 53.854 54.000 0.069 0.000 0.870 216 D CB 2.913 43.768 40.800 0.092 0.000 1.411 216 D HN 0.384 nan 8.370 nan 0.000 0.525 217 V N 4.283 124.200 119.914 0.005 0.000 2.439 217 V HA 0.124 4.244 4.120 -0.000 0.000 0.271 217 V C 1.777 177.925 176.094 0.089 0.000 1.040 217 V CA 0.021 62.314 62.300 -0.012 0.000 1.002 217 V CB 0.595 32.402 31.823 -0.026 0.000 1.000 217 V HN 0.545 nan 8.190 nan 0.000 0.477 218 I N 4.332 124.969 120.570 0.111 0.000 2.339 218 I HA 0.089 4.259 4.170 -0.000 0.000 0.245 218 I C 0.353 176.554 176.117 0.139 0.000 1.096 218 I CA 1.255 62.622 61.300 0.113 0.000 1.408 218 I CB 0.267 38.329 38.000 0.103 0.000 1.092 218 I HN 0.476 nan 8.210 nan 0.000 0.423 219 L N 0.216 121.575 121.223 0.227 0.000 2.641 219 L HA 0.678 5.018 4.340 -0.000 0.000 0.261 219 L C -1.518 175.557 176.870 0.342 0.000 0.926 219 L CA -0.361 54.649 54.840 0.283 0.000 0.917 219 L CB 1.486 43.715 42.059 0.284 0.000 1.361 219 L HN -0.021 nan 8.230 nan 0.000 0.417 220 A N 4.244 127.234 122.820 0.282 0.000 2.393 220 A HA 0.940 5.260 4.320 -0.000 0.000 0.306 220 A C -1.768 176.013 177.584 0.328 0.000 1.050 220 A CA -0.208 51.950 52.037 0.202 0.000 0.724 220 A CB 1.233 20.335 19.000 0.169 0.000 1.248 220 A HN 1.488 nan 8.150 nan 0.000 0.424 221 Y N -0.584 119.858 120.300 0.237 0.000 2.677 221 Y HA 0.672 5.222 4.550 -0.000 0.000 0.334 221 Y C -1.556 174.513 175.900 0.282 0.000 1.196 221 Y CA -1.674 56.557 58.100 0.219 0.000 1.059 221 Y CB 0.573 38.886 38.460 -0.245 0.000 1.315 221 Y HN 0.804 nan 8.280 nan 0.000 0.455 222 Y N 2.579 123.199 120.300 0.532 0.000 2.420 222 Y HA 0.781 5.331 4.550 -0.000 0.000 0.334 222 Y C -0.987 174.862 175.900 -0.084 0.000 1.094 222 Y CA -0.940 57.177 58.100 0.029 0.000 1.126 222 Y CB 1.589 40.051 38.460 0.002 0.000 1.217 222 Y HN 0.831 nan 8.280 nan 0.000 0.462 223 K N 3.726 123.177 120.400 -1.581 0.000 2.592 223 K HA 0.220 4.540 4.320 -0.000 0.000 0.259 223 K C -1.713 173.896 176.600 -1.651 0.000 0.937 223 K CA -0.369 55.151 56.287 -1.279 0.000 0.874 223 K CB 0.655 32.770 32.500 -0.641 0.000 1.339 223 K HN 0.726 nan 8.250 nan 0.000 0.425 224 D N 5.884 125.659 120.400 -1.041 0.000 2.755 224 D HA -0.224 4.415 4.640 -0.000 0.000 0.227 224 D C -0.532 175.398 176.300 -0.617 0.000 1.211 224 D CA 1.620 55.198 54.000 -0.703 0.000 0.663 224 D CB -0.812 39.810 40.800 -0.297 0.000 0.983 224 D HN 0.813 nan 8.370 nan 0.000 0.407 225 H N -3.368 115.366 119.070 -0.560 0.000 2.899 225 H HA -0.253 4.303 4.556 -0.000 0.000 0.282 225 H C 0.005 175.228 175.328 -0.175 0.000 1.198 225 H CA 1.591 57.510 56.048 -0.215 0.000 1.140 225 H CB -2.559 27.209 29.762 0.011 0.000 1.317 225 H HN 0.699 nan 8.280 nan 0.000 0.375 226 Y N -2.592 117.425 120.300 -0.471 0.000 2.571 226 Y HA 0.686 5.235 4.550 -0.000 0.000 0.341 226 Y C -1.404 174.202 175.900 -0.490 0.000 1.076 226 Y CA -2.324 55.625 58.100 -0.252 0.000 1.029 226 Y CB 0.689 39.085 38.460 -0.107 0.000 1.308 226 Y HN -0.148 nan 8.280 nan 0.000 0.461 227 F N 2.572 122.641 119.950 0.199 0.000 2.458 227 F HA 0.735 5.262 4.527 -0.000 0.000 0.336 227 F C 0.205 175.991 175.800 -0.023 0.000 1.114 227 F CA -0.827 57.223 58.000 0.084 0.000 0.987 227 F CB 1.668 40.704 39.000 0.059 0.000 1.130 227 F HN 0.352 nan 8.300 nan 0.000 0.458 228 R N 1.903 122.344 120.500 -0.099 0.000 2.637 228 R HA 0.877 5.217 4.340 -0.000 0.000 0.291 228 R C -1.342 174.745 176.300 -0.355 0.000 0.963 228 R CA -1.094 54.775 56.100 -0.384 0.000 0.901 228 R CB 1.876 31.677 30.300 -0.833 0.000 1.160 228 R HN 0.787 nan 8.270 nan 0.000 0.457 229 A N 3.729 126.309 122.820 -0.401 0.000 2.408 229 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 229 A C -1.534 175.828 177.584 -0.370 0.000 1.040 229 A CA -0.570 51.310 52.037 -0.262 0.000 0.707 229 A CB 0.767 19.667 19.000 -0.166 0.000 1.235 229 A HN 0.552 nan 8.150 nan 0.000 0.418 230 F N 2.488 122.438 119.950 0.000 0.000 2.403 230 F HA 0.527 5.054 4.527 -0.000 0.000 0.355 230 F C 0.403 176.211 175.800 0.012 0.000 1.119 230 F CA -0.565 57.465 58.000 0.050 0.000 1.007 230 F CB 2.268 41.322 39.000 0.090 0.000 1.194 230 F HN 0.558 nan 8.300 nan 0.000 0.443 231 V N 0.774 120.776 119.914 0.147 0.000 2.864 231 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 231 V C -0.986 175.161 176.094 0.088 0.000 1.073 231 V CA -1.133 61.201 62.300 0.056 0.000 0.956 231 V CB 2.006 33.792 31.823 -0.061 0.000 1.023 231 V HN 0.559 nan 8.190 nan 0.000 0.435 232 K N 3.736 124.173 120.400 0.061 0.000 2.293 232 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 232 K C -0.771 175.860 176.600 0.051 0.000 1.010 232 K CA -0.538 55.791 56.287 0.070 0.000 0.875 232 K CB 0.691 33.232 32.500 0.067 0.000 1.106 232 K HN 0.873 nan 8.250 nan 0.000 0.450 233 L N 4.511 125.766 121.223 0.053 0.000 2.453 233 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 233 L C 0.244 177.146 176.870 0.054 0.000 1.182 233 L CA -0.126 54.743 54.840 0.048 0.000 0.858 233 L CB 0.438 42.521 42.059 0.040 0.000 1.120 233 L HN 0.439 nan 8.230 nan 0.000 0.474 234 K N 2.379 122.816 120.400 0.061 0.000 2.394 234 K HA 0.248 4.568 4.320 -0.000 0.000 0.260 234 K C -0.906 175.731 176.600 0.062 0.000 0.967 234 K CA -0.782 55.542 56.287 0.063 0.000 0.855 234 K CB 1.465 34.010 32.500 0.074 0.000 1.101 234 K HN 0.358 nan 8.250 nan 0.000 0.433 235 D N 1.719 122.150 120.400 0.052 0.000 2.358 235 D HA 0.386 5.025 4.640 -0.000 0.000 0.258 235 D C 0.048 176.378 176.300 0.051 0.000 1.223 235 D CA 0.943 54.972 54.000 0.049 0.000 0.886 235 D CB 0.485 41.307 40.800 0.036 0.000 1.120 235 D HN 0.720 nan 8.370 nan 0.000 0.482 236 G N 1.920 110.755 108.800 0.058 0.000 2.326 236 G HA2 0.333 4.292 3.960 -0.000 0.000 0.299 236 G HA3 0.333 4.292 3.960 -0.000 0.000 0.299 236 G C 0.484 175.417 174.900 0.056 0.000 1.643 236 G CA -0.019 45.112 45.100 0.052 0.000 0.916 236 G HN 0.482 nan 8.290 nan 0.000 0.700 237 A N 1.705 124.553 122.820 0.047 0.000 1.908 237 A HA -0.041 4.278 4.320 -0.000 0.000 0.218 237 A C 2.348 179.957 177.584 0.042 0.000 1.181 237 A CA 2.155 54.217 52.037 0.041 0.000 0.627 237 A CB -0.270 18.748 19.000 0.029 0.000 0.818 237 A HN 0.763 nan 8.150 nan 0.000 0.445 238 R N -0.321 120.203 120.500 0.041 0.000 2.148 238 R HA -0.034 4.306 4.340 -0.000 0.000 0.227 238 R C 1.930 178.264 176.300 0.057 0.000 1.103 238 R CA 1.153 57.278 56.100 0.042 0.000 0.983 238 R CB -0.091 30.232 30.300 0.037 0.000 0.874 238 R HN 0.339 nan 8.270 nan 0.000 0.451 239 K N -0.043 120.396 120.400 0.064 0.000 2.057 239 K HA -0.002 4.317 4.320 -0.000 0.000 0.206 239 K C 2.173 178.831 176.600 0.097 0.000 1.050 239 K CA 1.502 57.837 56.287 0.080 0.000 0.935 239 K CB -0.612 31.936 32.500 0.078 0.000 0.715 239 K HN 0.315 nan 8.250 nan 0.000 0.439 240 G N 2.243 111.095 108.800 0.087 0.000 2.440 240 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 240 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 240 G C 1.117 176.075 174.900 0.097 0.000 1.154 240 G CA 0.952 46.109 45.100 0.095 0.000 0.767 240 G HN 0.223 nan 8.290 nan 0.000 0.552 241 D N 0.684 121.126 120.400 0.071 0.000 2.117 241 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 241 D C 2.433 178.782 176.300 0.082 0.000 0.987 241 D CA 1.028 55.065 54.000 0.062 0.000 0.829 241 D CB -0.274 40.549 40.800 0.039 0.000 0.961 241 D HN 0.466 nan 8.370 nan 0.000 0.460 242 E N -0.202 120.050 120.200 0.087 0.000 2.106 242 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 242 E C 1.986 178.663 176.600 0.128 0.000 0.984 242 E CA 1.153 57.608 56.400 0.091 0.000 0.806 242 E CB 0.030 29.783 29.700 0.087 0.000 0.750 242 E HN 0.182 nan 8.360 nan 0.000 0.458 243 T N 1.283 115.947 114.554 0.184 0.000 2.777 243 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 243 T C 1.858 176.735 174.700 0.296 0.000 1.040 243 T CA 0.666 62.952 62.100 0.309 0.000 1.141 243 T CB -0.080 68.971 68.868 0.305 0.000 0.868 243 T HN 0.099 nan 8.240 nan 0.000 0.444 244 L N 0.732 122.089 121.223 0.223 0.000 2.201 244 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 244 L C 2.324 179.303 176.870 0.181 0.000 1.105 244 L CA 1.200 56.185 54.840 0.241 0.000 0.775 244 L CB -0.538 41.671 42.059 0.250 0.000 0.913 244 L HN 0.348 nan 8.230 nan 0.000 0.440 245 E N -0.238 120.029 120.200 0.112 0.000 2.511 245 E HA -0.149 4.200 4.350 -0.000 0.000 0.196 245 E C 1.516 178.093 176.600 -0.039 0.000 1.066 245 E CA 0.263 56.698 56.400 0.058 0.000 0.871 245 E CB 0.227 29.954 29.700 0.046 0.000 0.863 245 E HN 0.148 nan 8.360 nan 0.000 0.520 246 K N 0.072 120.398 120.400 -0.123 0.000 2.379 246 K HA 0.149 4.468 4.320 -0.000 0.000 0.194 246 K C 0.309 176.647 176.600 -0.436 0.000 1.031 246 K CA 0.047 56.076 56.287 -0.429 0.000 1.037 246 K CB 0.318 32.249 32.500 -0.949 0.000 0.824 246 K HN 0.008 nan 8.250 nan 0.000 0.516 247 L N -0.360 120.757 121.223 -0.178 0.000 2.464 247 L HA 0.321 4.661 4.340 -0.000 0.000 0.264 247 L C 0.830 177.586 176.870 -0.191 0.000 1.199 247 L CA 0.028 54.772 54.840 -0.160 0.000 0.818 247 L CB 0.792 42.795 42.059 -0.094 0.000 1.102 247 L HN 0.219 nan 8.230 nan 0.000 0.473 248 G N 0.084 108.693 108.800 -0.318 0.000 2.554 248 G HA2 0.512 4.472 3.960 -0.000 0.000 0.306 248 G HA3 0.512 4.472 3.960 -0.000 0.000 0.306 248 G C -2.253 172.292 174.900 -0.592 0.000 1.320 248 G CA -0.433 44.517 45.100 -0.250 0.000 0.800 248 G HN 0.286 nan 8.290 nan 0.000 0.481 249 Y N -1.115 119.120 120.300 -0.109 0.000 2.576 249 Y HA 0.745 5.294 4.550 -0.000 0.000 0.346 249 Y C 0.245 176.015 175.900 -0.217 0.000 1.018 249 Y CA -0.799 57.184 58.100 -0.195 0.000 1.050 249 Y CB 2.346 40.635 38.460 -0.284 0.000 1.280 249 Y HN 0.401 nan 8.280 nan 0.000 0.474 250 I N 1.842 122.341 120.570 -0.118 0.000 2.530 250 I HA 0.381 4.550 4.170 -0.000 0.000 0.297 250 I C -1.456 174.609 176.117 -0.087 0.000 1.011 250 I CA -0.958 60.315 61.300 -0.046 0.000 1.107 250 I CB 1.671 39.651 38.000 -0.033 0.000 1.285 250 I HN 0.469 nan 8.210 nan 0.000 0.436 251 Y N 5.000 125.485 120.300 0.309 0.000 2.350 251 Y HA 0.513 5.062 4.550 -0.000 0.000 0.338 251 Y C -0.756 175.372 175.900 0.379 0.000 0.961 251 Y CA -0.679 57.614 58.100 0.320 0.000 1.100 251 Y CB 1.852 40.408 38.460 0.160 0.000 1.179 251 Y HN 0.326 nan 8.280 nan 0.000 0.454 252 F N 3.454 123.621 119.950 0.362 0.000 2.529 252 F HA 0.382 4.909 4.527 -0.000 0.000 0.320 252 F C -0.906 174.974 175.800 0.133 0.000 1.118 252 F CA -1.070 57.032 58.000 0.170 0.000 0.915 252 F CB 1.204 40.200 39.000 -0.008 0.000 1.161 252 F HN 0.422 nan 8.300 nan 0.000 0.445 253 D N 4.326 124.400 120.400 -0.542 0.000 2.359 253 D HA 0.106 4.746 4.640 -0.000 0.000 0.230 253 D C 0.430 176.324 176.300 -0.676 0.000 1.118 253 D CA 0.052 53.801 54.000 -0.418 0.000 0.844 253 D CB 1.265 41.855 40.800 -0.350 0.000 1.059 253 D HN 0.709 nan 8.370 nan 0.000 0.493 254 D N 3.035 123.266 120.400 -0.281 0.000 2.269 254 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 254 D C 1.184 177.431 176.300 -0.088 0.000 0.963 254 D CA 1.037 54.971 54.000 -0.109 0.000 0.864 254 D CB 0.355 41.218 40.800 0.104 0.000 0.936 254 D HN 0.340 nan 8.370 nan 0.000 0.505 255 K N -1.200 119.136 120.400 -0.107 0.000 2.459 255 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 255 K C 1.323 177.885 176.600 -0.062 0.000 1.030 255 K CA 1.181 57.434 56.287 -0.057 0.000 1.026 255 K CB 0.472 32.946 32.500 -0.042 0.000 0.809 255 K HN 0.265 nan 8.250 nan 0.000 0.504 256 T N -5.697 108.769 114.554 -0.147 0.000 3.048 256 T HA 0.206 4.556 4.350 -0.000 0.000 0.254 256 T C 1.377 176.045 174.700 -0.052 0.000 0.942 256 T CA 0.434 62.481 62.100 -0.088 0.000 0.931 256 T CB 0.894 69.634 68.868 -0.213 0.000 1.220 256 T HN 0.156 nan 8.240 nan 0.000 0.503 257 G N 1.776 110.399 108.800 -0.295 0.000 2.176 257 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.232 257 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.232 257 G C -0.083 174.738 174.900 -0.132 0.000 0.986 257 G CA 0.178 45.217 45.100 -0.103 0.000 0.643 257 G HN 0.833 nan 8.290 nan 0.000 0.522 258 K N 0.762 120.807 120.400 -0.593 0.000 2.297 258 K HA 0.574 4.894 4.320 -0.000 0.000 0.286 258 K C 0.342 176.754 176.600 -0.313 0.000 1.053 258 K CA -0.808 55.093 56.287 -0.642 0.000 0.940 258 K CB 0.051 31.899 32.500 -1.087 0.000 1.019 258 K HN 0.350 nan 8.250 nan 0.000 0.475 259 F N 1.005 120.945 119.950 -0.015 0.000 2.523 259 F HA 0.583 5.110 4.527 -0.000 0.000 0.329 259 F C -0.638 175.211 175.800 0.082 0.000 1.061 259 F CA -1.004 57.059 58.000 0.105 0.000 0.967 259 F CB 1.102 40.185 39.000 0.138 0.000 1.218 259 F HN 0.428 nan 8.300 nan 0.000 0.480 260 E N 1.779 122.238 120.200 0.432 0.000 2.317 260 E HA 0.628 4.977 4.350 -0.000 0.000 0.270 260 E C -1.529 175.329 176.600 0.430 0.000 0.885 260 E CA -0.917 55.689 56.400 0.343 0.000 0.760 260 E CB 2.991 32.844 29.700 0.256 0.000 1.227 260 E HN 0.611 nan 8.360 nan 0.000 0.434 261 L N 1.576 122.996 121.223 0.329 0.000 2.346 261 L HA 0.537 4.876 4.340 -0.000 0.000 0.274 261 L C -0.446 176.561 176.870 0.229 0.000 1.007 261 L CA -0.622 54.362 54.840 0.241 0.000 0.818 261 L CB 1.859 44.021 42.059 0.172 0.000 1.284 261 L HN 0.561 nan 8.230 nan 0.000 0.424 262 E N 2.682 123.011 120.200 0.215 0.000 2.373 262 E HA 0.207 4.557 4.350 -0.000 0.000 0.251 262 E C -1.141 175.559 176.600 0.168 0.000 0.923 262 E CA -0.568 55.965 56.400 0.223 0.000 0.798 262 E CB 1.587 31.501 29.700 0.356 0.000 1.303 262 E HN 0.552 nan 8.360 nan 0.000 0.412 263 Q N 2.497 122.358 119.800 0.103 0.000 2.352 263 Q HA 0.540 4.880 4.340 -0.000 0.000 0.260 263 Q C -0.279 175.787 176.000 0.111 0.000 0.976 263 Q CA 0.930 56.769 55.803 0.060 0.000 0.881 263 Q CB 1.087 29.838 28.738 0.022 0.000 1.235 263 Q HN 0.767 nan 8.270 nan 0.000 0.419 264 G N 1.758 110.630 108.800 0.121 0.000 2.321 264 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.339 264 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.339 264 G C -0.800 174.260 174.900 0.267 0.000 1.518 264 G CA -0.667 44.543 45.100 0.184 0.000 0.994 264 G HN 0.642 nan 8.290 nan 0.000 0.668 265 F N 0.160 120.200 119.950 0.150 0.000 2.234 265 F HA 0.371 4.898 4.527 -0.000 0.000 0.299 265 F C 1.058 177.041 175.800 0.306 0.000 1.087 265 F CA 1.193 59.300 58.000 0.179 0.000 1.340 265 F CB 0.101 39.161 39.000 0.100 0.000 1.031 265 F HN 0.332 nan 8.300 nan 0.000 0.500 266 L N 0.932 122.332 121.223 0.296 0.000 2.370 266 L HA 0.409 4.749 4.340 -0.000 0.000 0.266 266 L C -2.301 174.421 176.870 -0.247 0.000 1.002 266 L CA -2.287 52.553 54.840 0.001 0.000 0.818 266 L CB 1.869 43.967 42.059 0.065 0.000 1.325 266 L HN -0.244 nan 8.230 nan 0.000 0.418 267 P HA 0.179 nan 4.420 nan 0.000 0.276 267 P C -0.068 177.129 177.300 -0.171 0.000 1.252 267 P CA -0.249 62.539 63.100 -0.520 0.000 0.802 267 P CB 1.300 32.509 31.700 -0.818 0.000 1.035 268 T N -3.101 111.440 114.554 -0.021 0.000 3.043 268 T HA 0.291 4.641 4.350 -0.000 0.000 0.272 268 T C 0.598 175.289 174.700 -0.014 0.000 0.990 268 T CA -0.330 61.761 62.100 -0.016 0.000 0.897 268 T CB 0.184 69.052 68.868 -0.001 0.000 1.111 268 T HN 0.328 nan 8.240 nan 0.000 0.529 269 R N 1.729 122.248 120.500 0.032 0.000 2.795 269 R HA 0.583 4.923 4.340 -0.000 0.000 0.275 269 R C -2.866 173.476 176.300 0.070 0.000 0.981 269 R CA -2.292 53.792 56.100 -0.027 0.000 0.917 269 R CB 1.296 31.439 30.300 -0.262 0.000 1.202 269 R HN 0.124 nan 8.270 nan 0.000 0.469 270 P HA -0.030 nan 4.420 nan 0.000 0.271 270 P C -0.736 176.619 177.300 0.092 0.000 1.233 270 P CA -0.145 62.967 63.100 0.021 0.000 0.789 270 P CB 0.355 32.045 31.700 -0.016 0.000 0.951 271 N N -2.916 115.781 118.700 -0.005 0.000 2.740 271 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 271 N C 0.012 175.387 175.510 -0.225 0.000 1.062 271 N CA 1.128 54.119 53.050 -0.098 0.000 0.704 271 N CB -1.948 36.544 38.487 0.009 0.000 0.968 271 N HN 0.690 nan 8.380 nan 0.000 0.547 272 A N -0.153 122.502 122.820 -0.276 0.000 2.302 272 A HA 0.643 4.963 4.320 -0.000 0.000 0.285 272 A C -0.378 176.845 177.584 -0.601 0.000 1.105 272 A CA -0.191 51.511 52.037 -0.559 0.000 0.816 272 A CB 0.558 19.291 19.000 -0.445 0.000 1.067 272 A HN 0.223 nan 8.150 nan 0.000 0.489 273 Y N 0.125 120.325 120.300 -0.166 0.000 2.393 273 Y HA 0.616 5.166 4.550 -0.000 0.000 0.341 273 Y C 0.905 176.782 175.900 -0.038 0.000 0.988 273 Y CA 0.579 58.633 58.100 -0.076 0.000 1.078 273 Y CB 2.190 40.576 38.460 -0.124 0.000 1.203 273 Y HN 1.380 nan 8.280 nan 0.000 0.453 274 G N 2.621 111.480 108.800 0.098 0.000 2.265 274 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.246 274 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.246 274 G C -3.150 171.725 174.900 -0.041 0.000 1.299 274 G CA -1.238 43.797 45.100 -0.109 0.000 1.117 274 G HN 0.445 nan 8.290 nan 0.000 0.485 275 P HA 0.444 nan 4.420 nan 0.000 0.268 275 P C 0.050 177.109 177.300 -0.401 0.000 1.208 275 P CA 0.732 63.391 63.100 -0.734 0.000 0.777 275 P CB 1.344 32.696 31.700 -0.581 0.000 0.875 276 V N -1.225 118.438 119.914 -0.417 0.000 3.078 276 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 276 V C -0.798 175.243 176.094 -0.088 0.000 1.138 276 V CA -1.238 60.948 62.300 -0.190 0.000 1.007 276 V CB 2.390 34.100 31.823 -0.188 0.000 1.045 276 V HN 0.718 nan 8.190 nan 0.000 0.432 277 W N 3.706 124.916 121.300 -0.150 0.000 2.356 277 W HA 0.444 5.103 4.660 -0.000 0.000 0.311 277 W C -0.455 176.017 176.519 -0.078 0.000 1.328 277 W CA -0.470 56.823 57.345 -0.087 0.000 1.251 277 W CB 1.349 30.785 29.460 -0.041 0.000 1.280 277 W HN 0.719 nan 8.180 nan 0.000 0.524 278 L N 6.054 126.919 121.223 -0.597 0.000 2.640 278 L HA 0.189 4.529 4.340 -0.000 0.000 0.230 278 L C 1.578 178.103 176.870 -0.575 0.000 1.123 278 L CA -0.044 54.528 54.840 -0.447 0.000 0.900 278 L CB -0.262 41.618 42.059 -0.299 0.000 1.146 278 L HN 0.474 nan 8.230 nan 0.000 0.484 279 G N 0.580 108.629 108.800 -1.252 0.000 2.516 279 G HA2 0.248 4.208 3.960 -0.000 0.000 0.276 279 G HA3 0.248 4.208 3.960 -0.000 0.000 0.276 279 G C -2.525 172.350 174.900 -0.041 0.000 1.390 279 G CA -0.764 43.897 45.100 -0.731 0.000 1.050 279 G HN -0.063 nan 8.290 nan 0.000 0.519 280 P HA 0.196 nan 4.420 nan 0.000 0.272 280 P C 0.304 177.887 177.300 0.471 0.000 1.223 280 P CA -0.125 63.164 63.100 0.316 0.000 0.784 280 P CB 0.893 32.745 31.700 0.252 0.000 0.923 281 L N 0.964 122.391 121.223 0.340 0.000 2.693 281 L HA 0.238 4.578 4.340 -0.000 0.000 0.235 281 L C 0.873 177.892 176.870 0.248 0.000 1.127 281 L CA 0.278 55.313 54.840 0.325 0.000 0.914 281 L CB -0.203 42.078 42.059 0.369 0.000 1.193 281 L HN 0.480 nan 8.230 nan 0.000 0.502 282 K N -1.920 118.607 120.400 0.210 0.000 2.579 282 K HA 0.244 4.564 4.320 -0.000 0.000 0.284 282 K C -1.577 175.101 176.600 0.130 0.000 0.990 282 K CA -0.870 55.512 56.287 0.159 0.000 0.880 282 K CB 1.820 34.400 32.500 0.134 0.000 1.488 282 K HN -0.306 nan 8.250 nan 0.000 0.425 283 D N 1.651 122.109 120.400 0.097 0.000 2.472 283 D HA 0.129 4.769 4.640 -0.000 0.000 0.234 283 D C 0.200 176.531 176.300 0.052 0.000 1.088 283 D CA -0.077 53.968 54.000 0.075 0.000 0.882 283 D CB 1.161 41.997 40.800 0.060 0.000 1.037 283 D HN 0.677 nan 8.370 nan 0.000 0.520 284 E N 2.341 122.574 120.200 0.054 0.000 2.132 284 E HA -0.293 4.057 4.350 -0.000 0.000 0.218 284 E C 1.540 178.152 176.600 0.021 0.000 1.058 284 E CA 1.706 58.129 56.400 0.038 0.000 0.882 284 E CB 0.259 29.984 29.700 0.042 0.000 0.774 284 E HN 0.488 nan 8.360 nan 0.000 0.467 285 K N 0.070 120.481 120.400 0.020 0.000 2.009 285 K HA -0.179 4.140 4.320 -0.000 0.000 0.210 285 K C 2.224 178.820 176.600 -0.006 0.000 1.049 285 K CA 1.337 57.628 56.287 0.007 0.000 0.929 285 K CB -0.188 32.317 32.500 0.009 0.000 0.714 285 K HN 0.153 nan 8.250 nan 0.000 0.440 286 I N 1.030 121.596 120.570 -0.007 0.000 2.226 286 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 286 I C 2.413 178.507 176.117 -0.039 0.000 1.100 286 I CA 1.298 62.581 61.300 -0.028 0.000 1.374 286 I CB -1.060 36.923 38.000 -0.028 0.000 1.057 286 I HN -0.049 nan 8.210 nan 0.000 0.413 287 V N 1.524 121.425 119.914 -0.023 0.000 2.407 287 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 287 V C 2.738 178.809 176.094 -0.038 0.000 1.055 287 V CA 2.032 64.313 62.300 -0.032 0.000 1.049 287 V CB -0.921 30.895 31.823 -0.012 0.000 0.662 287 V HN 0.563 nan 8.190 nan 0.000 0.455 288 S N 0.096 115.780 115.700 -0.026 0.000 2.368 288 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 288 S C 1.946 176.526 174.600 -0.033 0.000 1.029 288 S CA 1.202 59.387 58.200 -0.026 0.000 0.988 288 S CB -0.418 62.773 63.200 -0.014 0.000 0.838 288 S HN 0.596 nan 8.310 nan 0.000 0.462 289 K N 0.877 121.256 120.400 -0.035 0.000 2.097 289 K HA 0.040 4.360 4.320 -0.000 0.000 0.206 289 K C 2.305 178.873 176.600 -0.053 0.000 1.049 289 K CA 1.632 57.894 56.287 -0.041 0.000 0.933 289 K CB -0.408 32.066 32.500 -0.043 0.000 0.717 289 K HN 0.433 nan 8.250 nan 0.000 0.442 290 M N 0.494 120.056 119.600 -0.064 0.000 2.149 290 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 290 M C 2.194 178.453 176.300 -0.068 0.000 1.064 290 M CA 1.363 56.616 55.300 -0.078 0.000 1.102 290 M CB -0.355 32.188 32.600 -0.095 0.000 1.369 290 M HN -0.040 nan 8.290 nan 0.000 0.408 291 V N 0.228 120.106 119.914 -0.060 0.000 2.270 291 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 291 V C 2.254 178.321 176.094 -0.045 0.000 1.043 291 V CA 1.766 64.033 62.300 -0.055 0.000 1.014 291 V CB -0.669 31.125 31.823 -0.049 0.000 0.645 291 V HN 0.332 nan 8.190 nan 0.000 0.447 292 K N 0.413 120.790 120.400 -0.039 0.000 2.032 292 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 292 K C 2.102 178.682 176.600 -0.035 0.000 1.048 292 K CA 1.787 58.054 56.287 -0.033 0.000 0.927 292 K CB -0.546 31.936 32.500 -0.029 0.000 0.712 292 K HN 0.510 nan 8.250 nan 0.000 0.441 293 E N 0.578 120.754 120.200 -0.041 0.000 2.051 293 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 293 E C 1.733 178.309 176.600 -0.039 0.000 0.991 293 E CA 1.648 58.023 56.400 -0.042 0.000 0.799 293 E CB -0.406 29.262 29.700 -0.053 0.000 0.748 293 E HN 0.247 nan 8.360 nan 0.000 0.449 294 A N 0.390 123.183 122.820 -0.045 0.000 2.070 294 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 294 A C 1.989 179.553 177.584 -0.034 0.000 1.159 294 A CA 1.656 53.669 52.037 -0.041 0.000 0.656 294 A CB -0.551 18.418 19.000 -0.051 0.000 0.800 294 A HN 0.388 nan 8.150 nan 0.000 0.453 295 E N 0.240 120.420 120.200 -0.033 0.000 2.107 295 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 295 E C 1.192 177.779 176.600 -0.023 0.000 0.982 295 E CA 1.133 57.517 56.400 -0.028 0.000 0.809 295 E CB -0.065 29.619 29.700 -0.027 0.000 0.756 295 E HN 0.671 nan 8.360 nan 0.000 0.459 296 S N 0.602 116.288 115.700 -0.023 0.000 2.738 296 S HA 0.386 4.856 4.470 -0.000 0.000 0.227 296 S C -0.139 174.451 174.600 -0.018 0.000 1.311 296 S CA -0.460 57.729 58.200 -0.019 0.000 1.249 296 S CB -0.287 62.901 63.200 -0.019 0.000 1.030 296 S HN 0.021 nan 8.310 nan 0.000 0.512 297 L N 0.301 121.514 121.223 -0.017 0.000 2.506 297 L HA 0.470 4.809 4.340 -0.000 0.000 0.257 297 L C -0.282 176.582 176.870 -0.010 0.000 0.964 297 L CA -0.635 54.197 54.840 -0.012 0.000 0.836 297 L CB 2.298 44.349 42.059 -0.013 0.000 1.384 297 L HN 0.233 nan 8.230 nan 0.000 0.410 298 S N 2.837 118.533 115.700 -0.006 0.000 3.363 298 S HA 0.510 4.980 4.470 -0.000 0.000 0.267 298 S C -0.344 174.256 174.600 0.000 0.000 1.288 298 S CA -0.541 57.656 58.200 -0.005 0.000 0.948 298 S CB -0.710 62.486 63.200 -0.006 0.000 1.397 298 S HN 0.327 nan 8.310 nan 0.000 0.493 299 L N 2.975 124.198 121.223 -0.001 0.000 2.399 299 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 299 L C 1.731 178.604 176.870 0.006 0.000 1.114 299 L CA -0.634 54.209 54.840 0.005 0.000 0.804 299 L CB 0.484 42.544 42.059 0.001 0.000 1.146 299 L HN 0.557 nan 8.230 nan 0.000 0.451 300 A N 2.278 125.106 122.820 0.013 0.000 1.873 300 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 300 A C 1.390 178.980 177.584 0.009 0.000 1.193 300 A CA 1.436 53.482 52.037 0.015 0.000 0.629 300 A CB -0.224 18.793 19.000 0.027 0.000 0.826 300 A HN 0.675 nan 8.150 nan 0.000 0.447 301 R N -0.795 119.709 120.500 0.007 0.000 3.130 301 R HA 0.209 4.548 4.340 -0.000 0.000 0.348 301 R C 0.753 177.047 176.300 -0.011 0.000 1.241 301 R CA 0.024 56.123 56.100 -0.001 0.000 1.141 301 R CB -0.015 30.286 30.300 0.001 0.000 1.453 301 R HN 0.549 nan 8.270 nan 0.000 0.590 302 K N 2.366 122.760 120.400 -0.011 0.000 2.148 302 K HA -0.281 4.039 4.320 -0.000 0.000 0.213 302 K C 1.767 178.351 176.600 -0.026 0.000 1.050 302 K CA 2.066 58.342 56.287 -0.018 0.000 0.932 302 K CB 0.207 32.698 32.500 -0.015 0.000 0.717 302 K HN 0.167 nan 8.250 nan 0.000 0.462 303 K N 0.588 120.974 120.400 -0.024 0.000 1.973 303 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 303 K C 2.131 178.708 176.600 -0.039 0.000 1.047 303 K CA 1.941 58.211 56.287 -0.028 0.000 0.937 303 K CB -0.918 31.568 32.500 -0.022 0.000 0.721 303 K HN 0.430 nan 8.250 nan 0.000 0.440 304 Q N 0.575 120.352 119.800 -0.039 0.000 2.181 304 Q HA -0.044 4.296 4.340 -0.000 0.000 0.205 304 Q C 2.240 178.196 176.000 -0.074 0.000 0.980 304 Q CA 1.607 57.378 55.803 -0.054 0.000 0.862 304 Q CB -0.279 28.431 28.738 -0.046 0.000 0.905 304 Q HN 0.565 nan 8.270 nan 0.000 0.429 305 A N 0.658 123.441 122.820 -0.062 0.000 1.902 305 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 305 A C 1.983 179.511 177.584 -0.093 0.000 1.181 305 A CA 1.058 53.048 52.037 -0.077 0.000 0.623 305 A CB -0.513 18.458 19.000 -0.048 0.000 0.818 305 A HN 0.297 nan 8.150 nan 0.000 0.443 306 L N -1.135 120.045 121.223 -0.072 0.000 2.179 306 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 306 L C 2.580 179.401 176.870 -0.081 0.000 1.096 306 L CA 1.436 56.233 54.840 -0.071 0.000 0.779 306 L CB -0.336 41.692 42.059 -0.051 0.000 0.922 306 L HN 0.416 nan 8.230 nan 0.000 0.443 307 K N 0.276 120.628 120.400 -0.080 0.000 2.025 307 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 307 K C 2.133 178.664 176.600 -0.114 0.000 1.049 307 K CA 1.182 57.420 56.287 -0.081 0.000 0.933 307 K CB -0.012 32.447 32.500 -0.069 0.000 0.714 307 K HN 0.041 nan 8.250 nan 0.000 0.438 308 L N 1.597 122.727 121.223 -0.155 0.000 1.994 308 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 308 L C 1.947 178.661 176.870 -0.260 0.000 1.071 308 L CA 1.562 56.258 54.840 -0.240 0.000 0.745 308 L CB -0.551 41.312 42.059 -0.328 0.000 0.892 308 L HN 0.205 nan 8.230 nan 0.000 0.431 309 L N -0.640 120.450 121.223 -0.222 0.000 1.989 309 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 309 L C 2.618 179.408 176.870 -0.134 0.000 1.071 309 L CA 1.700 56.427 54.840 -0.188 0.000 0.749 309 L CB -0.664 41.310 42.059 -0.143 0.000 0.890 309 L HN 0.244 nan 8.230 nan 0.000 0.431 310 K N -0.739 119.599 120.400 -0.104 0.000 2.103 310 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 310 K C 2.058 178.617 176.600 -0.069 0.000 1.048 310 K CA 1.680 57.924 56.287 -0.072 0.000 0.930 310 K CB -0.204 32.262 32.500 -0.058 0.000 0.716 310 K HN 0.133 nan 8.250 nan 0.000 0.444 311 M N 1.254 120.800 119.600 -0.089 0.000 2.059 311 M HA -0.135 4.345 4.480 -0.000 0.000 0.259 311 M C 1.801 178.060 176.300 -0.068 0.000 1.072 311 M CA 1.633 56.888 55.300 -0.074 0.000 1.117 311 M CB -0.282 32.266 32.600 -0.086 0.000 1.320 311 M HN 0.078 nan 8.290 nan 0.000 0.408 312 I N 0.160 120.657 120.570 -0.121 0.000 2.226 312 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 312 I C 2.047 178.139 176.117 -0.041 0.000 1.100 312 I CA 1.843 63.087 61.300 -0.095 0.000 1.374 312 I CB -0.716 37.169 38.000 -0.192 0.000 1.057 312 I HN 0.415 nan 8.210 nan 0.000 0.413 313 D N 0.811 121.179 120.400 -0.053 0.000 2.203 313 D HA -0.278 4.362 4.640 -0.000 0.000 0.199 313 D C 2.003 178.300 176.300 -0.005 0.000 0.997 313 D CA 1.754 55.738 54.000 -0.027 0.000 0.863 313 D CB 0.105 40.883 40.800 -0.037 0.000 0.928 313 D HN 0.507 nan 8.370 nan 0.000 0.458 314 Q N -0.052 119.744 119.800 -0.006 0.000 2.378 314 Q HA 0.182 4.522 4.340 -0.000 0.000 0.216 314 Q C 0.492 176.507 176.000 0.024 0.000 0.892 314 Q CA 0.010 55.819 55.803 0.010 0.000 0.931 314 Q CB -0.410 28.330 28.738 0.004 0.000 1.086 314 Q HN 0.272 nan 8.270 nan 0.000 0.528 315 E N 0.595 120.808 120.200 0.023 0.000 2.442 315 E HA 0.061 4.410 4.350 -0.000 0.000 0.262 315 E C -1.009 175.631 176.600 0.066 0.000 1.004 315 E CA -0.362 56.063 56.400 0.041 0.000 0.928 315 E CB 0.458 30.185 29.700 0.044 0.000 0.937 315 E HN 0.284 nan 8.360 nan 0.000 0.446 316 L N 4.530 125.801 121.223 0.079 0.000 2.360 316 L HA 0.057 4.397 4.340 -0.000 0.000 0.276 316 L C -0.224 176.715 176.870 0.116 0.000 1.121 316 L CA 0.454 55.351 54.840 0.095 0.000 0.845 316 L CB 0.940 43.062 42.059 0.104 0.000 1.143 316 L HN 0.443 nan 8.230 nan 0.000 0.452 317 D N 6.321 126.790 120.400 0.114 0.000 2.453 317 D HA 0.262 4.901 4.640 -0.000 0.000 0.223 317 D C -0.747 175.624 176.300 0.119 0.000 1.183 317 D CA 0.261 54.342 54.000 0.134 0.000 0.933 317 D CB -0.007 40.871 40.800 0.130 0.000 1.038 317 D HN 0.477 nan 8.370 nan 0.000 0.513 318 I N 2.470 123.112 120.570 0.120 0.000 2.827 318 I HA 0.357 4.527 4.170 -0.000 0.000 0.298 318 I C -2.702 173.444 176.117 0.048 0.000 1.235 318 I CA -2.684 58.669 61.300 0.087 0.000 1.021 318 I CB 2.827 40.888 38.000 0.102 0.000 1.259 318 I HN -0.030 nan 8.210 nan 0.000 0.427 319 P HA 0.363 nan 4.420 nan 0.000 0.271 319 P C -0.766 176.313 177.300 -0.368 0.000 1.233 319 P CA 0.384 63.398 63.100 -0.144 0.000 0.764 319 P CB 0.290 31.908 31.700 -0.137 0.000 0.825 320 L N 1.123 122.091 121.223 -0.425 0.000 1.535 320 L HA -0.268 4.072 4.340 -0.000 0.000 0.352 320 L C 0.152 176.769 176.870 -0.421 0.000 1.047 320 L CA 0.489 54.893 54.840 -0.726 0.000 1.223 320 L CB -1.380 39.749 42.059 -1.550 0.000 0.517 320 L HN 0.495 nan 8.230 nan 0.000 0.233 321 F N -2.743 116.873 119.950 -0.556 0.000 3.122 321 F HA 0.737 5.264 4.527 -0.000 0.000 0.325 321 F C -1.502 174.010 175.800 -0.480 0.000 1.162 321 F CA -1.315 56.438 58.000 -0.411 0.000 0.876 321 F CB 0.905 39.795 39.000 -0.182 0.000 1.429 321 F HN 0.193 nan 8.300 nan 0.000 0.484 322 Y N 0.907 121.354 120.300 0.245 0.000 2.341 322 Y HA 0.338 4.888 4.550 -0.000 0.000 0.338 322 Y C -0.407 175.655 175.900 0.269 0.000 0.965 322 Y CA -1.250 56.845 58.100 -0.009 0.000 1.108 322 Y CB 1.127 39.025 38.460 -0.937 0.000 1.180 322 Y HN 0.572 nan 8.280 nan 0.000 0.458 323 D N 2.744 123.436 120.400 0.486 0.000 2.393 323 D HA 0.066 4.706 4.640 -0.000 0.000 0.232 323 D C 0.522 177.083 176.300 0.436 0.000 1.192 323 D CA 0.221 54.496 54.000 0.458 0.000 0.882 323 D CB 1.085 42.113 40.800 0.379 0.000 1.038 323 D HN 0.717 nan 8.370 nan 0.000 0.499 324 T N 2.561 117.388 114.554 0.456 0.000 2.699 324 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 324 T C 1.681 176.543 174.700 0.270 0.000 1.036 324 T CA 1.038 63.379 62.100 0.401 0.000 1.147 324 T CB -0.186 68.873 68.868 0.317 0.000 0.862 324 T HN 0.558 nan 8.240 nan 0.000 0.446 325 H N 1.205 120.382 119.070 0.178 0.000 2.299 325 H HA 0.091 4.647 4.556 -0.000 0.000 0.302 325 H C 2.480 177.883 175.328 0.126 0.000 1.078 325 H CA 1.696 57.819 56.048 0.125 0.000 1.323 325 H CB -0.423 29.401 29.762 0.103 0.000 1.381 325 H HN 0.354 nan 8.280 nan 0.000 0.498 326 A N 1.385 124.412 122.820 0.345 0.000 1.877 326 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 326 A C 2.806 180.502 177.584 0.187 0.000 1.186 326 A CA 1.569 53.764 52.037 0.263 0.000 0.620 326 A CB -0.868 18.281 19.000 0.247 0.000 0.822 326 A HN 0.451 nan 8.150 nan 0.000 0.443 327 I N -0.248 120.457 120.570 0.226 0.000 2.286 327 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 327 I C 2.651 178.832 176.117 0.106 0.000 1.115 327 I CA 1.024 62.445 61.300 0.202 0.000 1.392 327 I CB -0.704 37.477 38.000 0.302 0.000 1.065 327 I HN 0.413 nan 8.210 nan 0.000 0.418 328 G N 0.506 109.344 108.800 0.064 0.000 2.450 328 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 328 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 328 G C 1.844 176.721 174.900 -0.037 0.000 1.130 328 G CA 0.445 45.533 45.100 -0.019 0.000 0.760 328 G HN 0.294 nan 8.290 nan 0.000 0.557 329 R N 0.024 120.506 120.500 -0.030 0.000 2.153 329 R HA 0.094 4.433 4.340 -0.000 0.000 0.218 329 R C 1.363 177.672 176.300 0.014 0.000 1.072 329 R CA -0.039 56.050 56.100 -0.019 0.000 0.990 329 R CB 0.000 30.301 30.300 0.001 0.000 0.889 329 R HN 0.299 nan 8.270 nan 0.000 0.452 335 T N 1.384 115.903 114.554 -0.058 0.000 2.912 335 T HA 0.587 4.937 4.350 -0.000 0.000 0.299 335 T C -0.688 173.988 174.700 -0.040 0.000 1.052 335 T CA -1.053 61.014 62.100 -0.054 0.000 0.996 335 T CB 2.312 71.153 68.868 -0.045 0.000 1.070 335 T HN -0.063 nan 8.240 nan 0.000 0.465 336 K N 1.202 121.575 120.400 -0.045 0.000 2.720 336 K HA 0.588 4.907 4.320 -0.000 0.000 0.281 336 K C -0.095 176.504 176.600 -0.002 0.000 1.019 336 K CA -0.939 55.329 56.287 -0.031 0.000 1.088 336 K CB 0.627 33.097 32.500 -0.050 0.000 1.449 336 K HN 0.328 nan 8.250 nan 0.000 0.542 337 K N 0.324 120.728 120.400 0.007 0.000 2.123 337 K HA 0.161 4.481 4.320 -0.000 0.000 0.259 337 K C 0.860 177.483 176.600 0.039 0.000 0.960 337 K CA -0.169 56.135 56.287 0.029 0.000 0.872 337 K CB 1.247 33.762 32.500 0.025 0.000 1.079 337 K HN 0.254 nan 8.250 nan 0.000 0.440 338 V N 2.912 122.863 119.914 0.062 0.000 2.278 338 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 338 V C 2.154 178.288 176.094 0.066 0.000 1.062 338 V CA 2.476 64.825 62.300 0.082 0.000 1.038 338 V CB -0.724 31.148 31.823 0.081 0.000 0.646 338 V HN 0.985 nan 8.190 nan 0.000 0.447 339 E N 0.052 120.280 120.200 0.047 0.000 2.070 339 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 339 E C 2.174 178.795 176.600 0.035 0.000 1.004 339 E CA 1.972 58.395 56.400 0.038 0.000 0.805 339 E CB -0.107 29.610 29.700 0.028 0.000 0.744 339 E HN 0.774 nan 8.360 nan 0.000 0.451 340 E N 0.204 120.419 120.200 0.026 0.000 2.072 340 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 340 E C 2.293 178.901 176.600 0.014 0.000 0.982 340 E CA 1.144 57.553 56.400 0.015 0.000 0.803 340 E CB -0.103 29.598 29.700 0.001 0.000 0.755 340 E HN 0.387 nan 8.360 nan 0.000 0.453 341 I N 1.311 121.889 120.570 0.013 0.000 2.226 341 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 341 I C 2.232 178.385 176.117 0.060 0.000 1.100 341 I CA 0.646 61.947 61.300 0.002 0.000 1.374 341 I CB -0.290 37.702 38.000 -0.013 0.000 1.057 341 I HN 0.131 nan 8.210 nan 0.000 0.413 342 I N 0.613 121.237 120.570 0.090 0.000 2.127 342 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 342 I C 2.715 178.884 176.117 0.088 0.000 1.075 342 I CA 1.595 62.961 61.300 0.109 0.000 1.334 342 I CB -1.426 36.630 38.000 0.093 0.000 1.040 342 I HN 0.193 nan 8.210 nan 0.000 0.405 343 S N 1.154 116.890 115.700 0.061 0.000 2.359 343 S HA -0.202 4.267 4.470 -0.000 0.000 0.223 343 S C 2.272 176.903 174.600 0.052 0.000 1.039 343 S CA 1.611 59.841 58.200 0.050 0.000 1.042 343 S CB -0.555 62.664 63.200 0.033 0.000 0.915 343 S HN 0.571 nan 8.310 nan 0.000 0.439 344 A N 1.570 124.413 122.820 0.039 0.000 1.873 344 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 344 A C 2.198 179.825 177.584 0.072 0.000 1.193 344 A CA 1.568 53.625 52.037 0.034 0.000 0.629 344 A CB -0.984 18.016 19.000 -0.001 0.000 0.826 344 A HN 0.446 nan 8.150 nan 0.000 0.447 345 L N -1.138 120.142 121.223 0.095 0.000 2.012 345 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 345 L C 2.921 179.915 176.870 0.207 0.000 1.073 345 L CA 1.801 56.744 54.840 0.171 0.000 0.748 345 L CB -0.500 41.675 42.059 0.193 0.000 0.891 345 L HN 0.383 nan 8.230 nan 0.000 0.431 346 R N -0.480 120.108 120.500 0.147 0.000 2.120 346 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 346 R C 2.199 178.548 176.300 0.081 0.000 1.123 346 R CA 1.160 57.331 56.100 0.118 0.000 0.975 346 R CB -0.323 30.030 30.300 0.089 0.000 0.866 346 R HN 0.402 nan 8.270 nan 0.000 0.446 347 E N 1.363 121.606 120.200 0.071 0.000 2.204 347 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 347 E C 1.345 177.970 176.600 0.042 0.000 0.989 347 E CA 1.035 57.462 56.400 0.045 0.000 0.824 347 E CB 0.192 29.914 29.700 0.037 0.000 0.756 347 E HN 0.450 nan 8.360 nan 0.000 0.477 348 Q N -0.961 118.890 119.800 0.084 0.000 2.482 348 Q HA 0.055 4.394 4.340 -0.000 0.000 0.209 348 Q C 0.922 176.890 176.000 -0.054 0.000 0.961 348 Q CA 0.526 56.380 55.803 0.085 0.000 0.945 348 Q CB 0.512 29.391 28.738 0.235 0.000 1.012 348 Q HN 0.437 nan 8.270 nan 0.000 0.515 349 G N -0.137 108.626 108.800 -0.062 0.000 2.144 349 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 349 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 349 G C -0.453 174.282 174.900 -0.275 0.000 0.988 349 G CA -0.407 44.579 45.100 -0.190 0.000 0.659 349 G HN 0.294 nan 8.290 nan 0.000 0.522 350 Y N 0.581 120.919 120.300 0.062 0.000 2.496 350 Y HA 0.602 5.152 4.550 -0.000 0.000 0.331 350 Y C 0.837 176.789 175.900 0.087 0.000 1.140 350 Y CA -0.962 57.186 58.100 0.081 0.000 1.166 350 Y CB 1.011 39.532 38.460 0.101 0.000 1.249 350 Y HN 0.170 nan 8.280 nan 0.000 0.479 351 E N 1.138 121.505 120.200 0.278 0.000 2.331 351 E HA 0.649 4.999 4.350 -0.000 0.000 0.272 351 E C -1.032 175.690 176.600 0.204 0.000 1.036 351 E CA -0.573 55.941 56.400 0.192 0.000 0.864 351 E CB 1.115 30.910 29.700 0.159 0.000 1.035 351 E HN 0.616 nan 8.360 nan 0.000 0.408 352 A N 1.927 124.846 122.820 0.165 0.000 2.532 352 A HA 0.580 4.900 4.320 -0.000 0.000 0.296 352 A C -0.694 176.966 177.584 0.126 0.000 1.058 352 A CA -0.706 51.432 52.037 0.168 0.000 0.729 352 A CB 1.617 20.736 19.000 0.198 0.000 1.285 352 A HN 0.591 nan 8.150 nan 0.000 0.396 353 T N -0.570 114.051 114.554 0.112 0.000 2.843 353 T HA 0.730 5.080 4.350 -0.000 0.000 0.302 353 T C -0.178 174.554 174.700 0.053 0.000 1.232 353 T CA -0.894 61.251 62.100 0.076 0.000 1.009 353 T CB 1.176 70.081 68.868 0.062 0.000 1.254 353 T HN 0.792 nan 8.240 nan 0.000 0.504 354 R N -0.008 120.507 120.500 0.026 0.000 2.738 354 R HA 0.670 5.010 4.340 -0.000 0.000 0.275 354 R C -0.027 176.238 176.300 -0.058 0.000 1.121 354 R CA -0.559 55.534 56.100 -0.013 0.000 1.207 354 R CB 0.605 30.898 30.300 -0.012 0.000 1.141 354 R HN 0.771 nan 8.270 nan 0.000 0.571 355 T N -0.879 113.591 114.554 -0.139 0.000 2.916 355 T HA 0.150 4.500 4.350 -0.000 0.000 0.305 355 T C 0.413 174.962 174.700 -0.252 0.000 1.119 355 T CA -0.769 61.202 62.100 -0.215 0.000 1.008 355 T CB 0.944 69.601 68.868 -0.352 0.000 1.129 355 T HN 0.834 nan 8.240 nan 0.000 0.480 356 H N 2.670 121.562 119.070 -0.297 0.000 2.547 356 H HA 0.218 4.774 4.556 -0.000 0.000 0.272 356 H C 0.996 176.203 175.328 -0.202 0.000 0.989 356 H CA 1.041 56.924 56.048 -0.275 0.000 1.214 356 H CB -0.318 29.240 29.762 -0.341 0.000 1.389 356 H HN 0.469 nan 8.280 nan 0.000 0.577 357 F N 0.737 120.262 119.950 -0.709 0.000 2.293 357 F HA 0.098 4.625 4.527 -0.000 0.000 0.300 357 F C 0.891 176.612 175.800 -0.133 0.000 1.086 357 F CA 0.962 58.724 58.000 -0.396 0.000 1.375 357 F CB 0.085 38.919 39.000 -0.277 0.000 1.045 357 F HN 0.283 nan 8.300 nan 0.000 0.516 358 S N -0.624 115.002 115.700 -0.124 0.000 2.562 358 S HA 0.292 4.762 4.470 -0.000 0.000 0.274 358 S C -2.070 172.469 174.600 -0.100 0.000 1.160 358 S CA -1.145 57.018 58.200 -0.061 0.000 0.933 358 S CB 1.578 64.755 63.200 -0.039 0.000 1.100 358 S HN -0.202 nan 8.310 nan 0.000 0.468 359 P HA -0.053 nan 4.420 nan 0.000 0.218 359 P C 1.036 178.336 177.300 -0.000 0.000 1.149 359 P CA 1.493 64.580 63.100 -0.021 0.000 0.817 359 P CB -0.332 31.364 31.700 -0.007 0.000 0.785 360 T N -4.336 110.235 114.554 0.028 0.000 3.069 360 T HA 0.332 4.681 4.350 -0.000 0.000 0.252 360 T C 1.107 175.882 174.700 0.125 0.000 1.053 360 T CA -0.233 61.928 62.100 0.102 0.000 0.964 360 T CB -0.403 68.570 68.868 0.176 0.000 1.005 360 T HN 0.025 nan 8.240 nan 0.000 0.532 361 G N 1.069 109.860 108.800 -0.015 0.000 2.444 361 G HA2 0.624 4.584 3.960 -0.000 0.000 0.268 361 G HA3 0.624 4.584 3.960 -0.000 0.000 0.268 361 G C -0.823 174.019 174.900 -0.097 0.000 1.203 361 G CA -0.752 44.276 45.100 -0.121 0.000 0.835 361 G HN 0.534 nan 8.290 nan 0.000 0.543 362 I N 1.547 122.164 120.570 0.078 0.000 2.478 362 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 362 I C -0.401 175.798 176.117 0.137 0.000 1.042 362 I CA -0.925 60.450 61.300 0.125 0.000 1.067 362 I CB 2.285 40.470 38.000 0.309 0.000 1.233 362 I HN 0.161 nan 8.210 nan 0.000 0.431 363 K N 3.909 124.372 120.400 0.104 0.000 2.258 363 K HA 0.522 4.842 4.320 -0.000 0.000 0.284 363 K C -0.312 176.384 176.600 0.160 0.000 1.051 363 K CA -0.089 56.279 56.287 0.134 0.000 0.923 363 K CB 1.789 34.356 32.500 0.111 0.000 1.046 363 K HN 0.621 nan 8.250 nan 0.000 0.474 364 T N -0.611 114.049 114.554 0.176 0.000 2.889 364 T HA 0.137 4.487 4.350 -0.000 0.000 0.315 364 T C 0.436 175.263 174.700 0.212 0.000 1.291 364 T CA -0.555 61.671 62.100 0.211 0.000 1.028 364 T CB 1.001 70.025 68.868 0.261 0.000 1.235 364 T HN 0.466 nan 8.240 nan 0.000 0.491 365 S N 1.631 117.463 115.700 0.220 0.000 2.605 365 S HA 0.532 5.002 4.470 -0.000 0.000 0.217 365 S C 0.881 175.599 174.600 0.197 0.000 0.958 365 S CA 0.020 58.357 58.200 0.227 0.000 0.919 365 S CB -0.115 63.235 63.200 0.249 0.000 0.780 365 S HN 0.970 nan 8.310 nan 0.000 0.507 366 A N 2.422 125.253 122.820 0.017 0.000 2.304 366 A HA 0.690 5.010 4.320 -0.000 0.000 0.271 366 A C -2.603 174.879 177.584 -0.170 0.000 1.091 366 A CA -1.654 50.080 52.037 -0.506 0.000 0.812 366 A CB -0.298 18.241 19.000 -0.768 0.000 1.056 366 A HN 0.325 nan 8.150 nan 0.000 0.489 367 P HA 0.125 nan 4.420 nan 0.000 0.275 367 P C 0.338 177.592 177.300 -0.077 0.000 1.228 367 P CA -0.140 62.923 63.100 -0.062 0.000 0.786 367 P CB 0.285 31.955 31.700 -0.049 0.000 0.927 368 Y N 3.033 123.231 120.300 -0.170 0.000 2.096 368 Y HA -0.334 4.216 4.550 -0.000 0.000 0.278 368 Y C 1.873 177.639 175.900 -0.222 0.000 1.192 368 Y CA 2.001 59.894 58.100 -0.345 0.000 1.143 368 Y CB -0.310 37.994 38.460 -0.261 0.000 0.963 368 Y HN 0.345 nan 8.280 nan 0.000 0.505 369 E N -0.402 119.686 120.200 -0.187 0.000 2.153 369 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 369 E C 2.434 178.893 176.600 -0.236 0.000 0.988 369 E CA 1.326 57.589 56.400 -0.227 0.000 0.811 369 E CB -0.526 29.140 29.700 -0.058 0.000 0.746 369 E HN 0.473 nan 8.360 nan 0.000 0.466 370 V N 0.781 120.578 119.914 -0.196 0.000 2.453 370 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 370 V C 2.019 177.993 176.094 -0.200 0.000 1.048 370 V CA 1.180 63.373 62.300 -0.179 0.000 1.049 370 V CB -0.511 31.173 31.823 -0.232 0.000 0.672 370 V HN 0.131 nan 8.190 nan 0.000 0.457 371 F N 0.630 120.341 119.950 -0.398 0.000 2.102 371 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 371 F C 2.187 177.767 175.800 -0.366 0.000 1.105 371 F CA 1.623 59.392 58.000 -0.385 0.000 1.239 371 F CB -0.160 38.484 39.000 -0.594 0.000 0.991 371 F HN 0.027 nan 8.300 nan 0.000 0.474 372 I N 0.657 120.939 120.570 -0.480 0.000 2.208 372 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 372 I C 2.404 178.310 176.117 -0.351 0.000 1.097 372 I CA 1.600 62.625 61.300 -0.458 0.000 1.363 372 I CB -1.603 36.105 38.000 -0.487 0.000 1.051 372 I HN 0.331 nan 8.210 nan 0.000 0.413 373 E N 0.283 120.312 120.200 -0.284 0.000 2.204 373 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 373 E C 1.855 178.336 176.600 -0.199 0.000 0.990 373 E CA 1.453 57.735 56.400 -0.196 0.000 0.821 373 E CB 0.198 29.812 29.700 -0.142 0.000 0.750 373 E HN 0.434 nan 8.360 nan 0.000 0.477 374 T N 0.747 115.138 114.554 -0.271 0.000 3.009 374 T HA -0.016 4.334 4.350 -0.000 0.000 0.258 374 T C 1.865 176.390 174.700 -0.292 0.000 1.063 374 T CA 0.871 62.821 62.100 -0.251 0.000 1.139 374 T CB -0.072 68.645 68.868 -0.252 0.000 0.890 374 T HN 0.385 nan 8.240 nan 0.000 0.471 375 I N -1.996 118.323 120.570 -0.419 0.000 2.876 375 I HA 0.186 4.356 4.170 -0.000 0.000 0.264 375 I C 0.788 176.782 176.117 -0.206 0.000 1.204 375 I CA 0.039 61.131 61.300 -0.346 0.000 1.485 375 I CB -0.214 37.516 38.000 -0.450 0.000 1.103 375 I HN -0.159 nan 8.210 nan 0.000 0.446 376 K N 0.000 120.287 120.400 -0.189 0.000 2.780 376 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 376 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 376 K CB 0.000 32.432 32.500 -0.114 0.000 1.064 376 K HN 0.000 nan 8.250 nan 0.000 0.543