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 3czr_1_B DATA FIRST_RESID 21 DATA SEQUENCE QPLNEEFRPE MLQGKKVIVT GASKGIGREM AYHLAKMGAH VVVTARSKET DATA SEQUENCE LQKVVSHCLE LGAASAHYIA GTMEDMTFAE QFVAQAGKLM GGLDMLILNH DATA SEQUENCE ITNTSLNLFH DDIHHVRKSM EVNFLSYVVL TVAALPMLKQ SNGSIVVVSS DATA SEQUENCE LAGKVAYPMV AAYSASKFAL DGFFSSIRKE YSVSRVNVSI TLCVLGLIDT DATA SEQUENCE ETAMKAVSGI VHMQAAPKEE CALEIIKGGA LRQEEVYYDS SLWTTLLIRN DATA SEQUENCE PSRKILEFLY STS 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.028 176.000 0.046 0.000 1.003 21 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 21 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 22 P HA 0.268 nan 4.420 nan 0.000 0.274 22 P C -0.110 177.216 177.300 0.042 0.000 1.237 22 P CA -0.503 62.623 63.100 0.044 0.000 0.793 22 P CB 0.805 32.531 31.700 0.042 0.000 0.977 23 L N 2.265 123.516 121.223 0.047 0.000 2.360 23 L HA 0.136 4.476 4.340 -0.000 0.000 0.276 23 L C 0.919 177.814 176.870 0.042 0.000 1.121 23 L CA -0.177 54.689 54.840 0.044 0.000 0.845 23 L CB -0.015 42.074 42.059 0.050 0.000 1.143 23 L HN 0.357 nan 8.230 nan 0.000 0.452 24 N N 4.067 122.786 118.700 0.033 0.000 3.178 24 N HA 0.112 4.852 4.740 -0.000 0.000 0.300 24 N C -0.887 174.640 175.510 0.028 0.000 1.242 24 N CA 0.218 53.285 53.050 0.029 0.000 1.192 24 N CB 0.025 38.526 38.487 0.023 0.000 1.463 24 N HN 0.600 nan 8.380 nan 0.000 0.539 25 E N -0.500 119.722 120.200 0.037 0.000 2.430 25 E HA 0.209 4.559 4.350 -0.000 0.000 0.279 25 E C -1.088 175.543 176.600 0.053 0.000 1.003 25 E CA -0.836 55.584 56.400 0.034 0.000 0.801 25 E CB 1.116 30.831 29.700 0.024 0.000 1.313 25 E HN 0.141 nan 8.360 nan 0.000 0.459 26 E N 0.502 120.731 120.200 0.048 0.000 2.374 26 E HA 0.192 4.541 4.350 -0.000 0.000 0.260 26 E C -1.179 175.484 176.600 0.105 0.000 1.101 26 E CA -0.238 56.208 56.400 0.077 0.000 0.907 26 E CB 0.480 30.213 29.700 0.055 0.000 1.014 26 E HN 0.256 nan 8.360 nan 0.000 0.427 27 F N 2.979 122.931 119.950 0.003 0.000 2.484 27 F HA 0.234 4.761 4.527 -0.000 0.000 0.360 27 F C 0.062 175.864 175.800 0.003 0.000 1.101 27 F CA 0.058 58.059 58.000 0.001 0.000 1.251 27 F CB 0.371 39.367 39.000 -0.006 0.000 1.132 27 F HN 0.328 nan 8.300 nan 0.000 0.570 28 R N 5.298 125.296 120.500 -0.838 0.000 2.604 28 R HA 0.406 4.745 4.340 -0.000 0.000 0.281 28 R C -2.783 172.950 176.300 -0.946 0.000 1.020 28 R CA -1.931 53.780 56.100 -0.648 0.000 0.899 28 R CB 1.201 31.329 30.300 -0.287 0.000 1.205 28 R HN 0.245 nan 8.270 nan 0.000 0.450 29 P HA -0.273 nan 4.420 nan 0.000 0.216 29 P C 0.766 177.940 177.300 -0.211 0.000 1.150 29 P CA 1.369 64.290 63.100 -0.298 0.000 0.843 29 P CB 0.177 31.853 31.700 -0.040 0.000 0.787 30 E N -0.455 119.634 120.200 -0.185 0.000 2.515 30 E HA -0.121 4.228 4.350 -0.000 0.000 0.201 30 E C 1.550 178.091 176.600 -0.098 0.000 1.071 30 E CA 0.744 57.083 56.400 -0.101 0.000 0.880 30 E CB -0.974 28.681 29.700 -0.076 0.000 0.828 30 E HN 0.338 nan 8.360 nan 0.000 0.540 31 M N 0.061 119.559 119.600 -0.169 0.000 2.279 31 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 31 M C 1.696 177.985 176.300 -0.017 0.000 1.062 31 M CA 0.950 56.190 55.300 -0.101 0.000 1.099 31 M CB -0.005 32.513 32.600 -0.136 0.000 1.394 31 M HN 0.086 nan 8.290 nan 0.000 0.426 32 L N -0.212 121.016 121.223 0.008 0.000 2.375 32 L HA 0.087 4.427 4.340 -0.000 0.000 0.215 32 L C 1.204 178.109 176.870 0.060 0.000 1.108 32 L CA 0.769 55.649 54.840 0.067 0.000 0.830 32 L CB -0.936 41.197 42.059 0.124 0.000 0.959 32 L HN 0.371 nan 8.230 nan 0.000 0.457 33 Q N 0.305 120.127 119.800 0.037 0.000 2.264 33 Q HA 0.159 4.499 4.340 -0.000 0.000 0.296 33 Q C 1.156 177.193 176.000 0.061 0.000 1.103 33 Q CA 1.048 56.879 55.803 0.047 0.000 0.967 33 Q CB 0.240 28.992 28.738 0.022 0.000 1.090 33 Q HN 0.520 nan 8.270 nan 0.000 0.379 34 G N 3.423 112.291 108.800 0.114 0.000 2.268 34 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.240 34 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.240 34 G C -0.209 174.725 174.900 0.057 0.000 1.010 34 G CA 0.106 45.281 45.100 0.124 0.000 0.618 34 G HN 0.554 nan 8.290 nan 0.000 0.516 35 K N 0.731 121.166 120.400 0.059 0.000 2.336 35 K HA 0.398 4.718 4.320 -0.000 0.000 0.262 35 K C 0.357 176.978 176.600 0.035 0.000 0.992 35 K CA 0.053 56.354 56.287 0.024 0.000 0.927 35 K CB 0.478 33.003 32.500 0.042 0.000 0.956 35 K HN 0.344 nan 8.250 nan 0.000 0.495 36 K N 1.284 121.682 120.400 -0.005 0.000 2.357 36 K HA 0.241 4.561 4.320 -0.000 0.000 0.251 36 K C -0.901 175.719 176.600 0.035 0.000 1.069 36 K CA -0.345 55.947 56.287 0.009 0.000 0.994 36 K CB 0.800 33.263 32.500 -0.061 0.000 1.411 36 K HN 0.177 nan 8.250 nan 0.000 0.450 37 V N 4.778 124.735 119.914 0.071 0.000 2.394 37 V HA 0.360 4.480 4.120 -0.000 0.000 0.282 37 V C 0.300 176.440 176.094 0.077 0.000 1.031 37 V CA -0.872 61.467 62.300 0.066 0.000 0.881 37 V CB 1.217 33.085 31.823 0.076 0.000 0.982 37 V HN 0.588 nan 8.190 nan 0.000 0.451 38 I N 4.570 125.184 120.570 0.072 0.000 2.428 38 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 38 I C -0.495 175.688 176.117 0.110 0.000 1.019 38 I CA -0.395 60.978 61.300 0.122 0.000 1.351 38 I CB 1.740 39.831 38.000 0.151 0.000 1.412 38 I HN 0.315 nan 8.210 nan 0.000 0.513 39 V N 4.783 124.773 119.914 0.126 0.000 2.409 39 V HA 0.261 4.381 4.120 -0.000 0.000 0.290 39 V C 0.295 176.423 176.094 0.057 0.000 1.017 39 V CA -0.661 61.681 62.300 0.071 0.000 0.841 39 V CB 1.504 33.357 31.823 0.050 0.000 1.003 39 V HN 0.871 nan 8.190 nan 0.000 0.426 40 T N 1.065 115.635 114.554 0.027 0.000 2.847 40 T HA 0.564 4.914 4.350 -0.000 0.000 0.279 40 T C 1.028 175.759 174.700 0.053 0.000 0.984 40 T CA 0.306 62.407 62.100 0.002 0.000 0.988 40 T CB 1.435 70.326 68.868 0.039 0.000 1.040 40 T HN 1.923 nan 8.240 nan 0.000 0.528 41 G N 0.368 109.194 108.800 0.043 0.000 2.396 41 G HA2 0.016 3.975 3.960 -0.000 0.000 0.288 41 G HA3 0.016 3.975 3.960 -0.000 0.000 0.288 41 G C 0.625 175.537 174.900 0.020 0.000 0.926 41 G CA 0.170 45.307 45.100 0.063 0.000 1.211 41 G HN 1.529 nan 8.290 nan 0.000 0.496 42 A N -0.023 122.792 122.820 -0.008 0.000 2.430 42 A HA 0.551 4.871 4.320 -0.000 0.000 0.243 42 A C 2.238 179.787 177.584 -0.057 0.000 1.254 42 A CA 1.303 53.320 52.037 -0.032 0.000 0.914 42 A CB -0.078 18.913 19.000 -0.014 0.000 0.998 42 A HN 1.602 nan 8.150 nan 0.000 0.515 43 S N 0.708 116.382 115.700 -0.043 0.000 2.423 43 S HA -0.044 4.425 4.470 -0.000 0.000 0.231 43 S C 0.886 175.454 174.600 -0.053 0.000 1.014 43 S CA 1.014 59.184 58.200 -0.051 0.000 0.965 43 S CB -0.312 62.860 63.200 -0.048 0.000 0.785 43 S HN 0.729 nan 8.310 nan 0.000 0.495 44 K N -1.703 118.667 120.400 -0.050 0.000 2.428 44 K HA 0.621 4.940 4.320 -0.000 0.000 0.279 44 K C 0.736 177.308 176.600 -0.047 0.000 1.041 44 K CA -0.751 55.508 56.287 -0.047 0.000 0.887 44 K CB 0.118 32.605 32.500 -0.021 0.000 1.535 44 K HN 0.332 nan 8.250 nan 0.000 0.417 45 G N 0.869 109.649 108.800 -0.033 0.000 2.582 45 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.288 45 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.288 45 G C 0.794 175.671 174.900 -0.038 0.000 1.247 45 G CA 0.597 45.684 45.100 -0.022 0.000 0.972 45 G HN 0.651 nan 8.290 nan 0.000 0.557 46 I N 1.780 122.337 120.570 -0.022 0.000 2.286 46 I HA -0.034 4.136 4.170 -0.000 0.000 0.248 46 I C 3.107 179.197 176.117 -0.046 0.000 1.115 46 I CA 1.809 63.092 61.300 -0.029 0.000 1.392 46 I CB -0.760 37.229 38.000 -0.019 0.000 1.065 46 I HN 0.665 nan 8.210 nan 0.000 0.418 47 G N 0.811 109.588 108.800 -0.039 0.000 2.476 47 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 47 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 47 G C 1.760 176.595 174.900 -0.108 0.000 1.164 47 G CA 1.097 46.169 45.100 -0.047 0.000 0.768 47 G HN 0.302 nan 8.290 nan 0.000 0.560 48 R N 0.331 120.730 120.500 -0.168 0.000 2.091 48 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 48 R C 2.340 178.314 176.300 -0.543 0.000 1.136 48 R CA 1.620 57.504 56.100 -0.360 0.000 0.959 48 R CB -0.164 29.924 30.300 -0.352 0.000 0.856 48 R HN 0.276 nan 8.270 nan 0.000 0.437 49 E N 0.054 120.075 120.200 -0.300 0.000 2.338 49 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 49 E C 1.863 178.475 176.600 0.019 0.000 1.007 49 E CA 0.913 57.224 56.400 -0.148 0.000 0.849 49 E CB -0.021 29.689 29.700 0.016 0.000 0.774 49 E HN 0.536 nan 8.360 nan 0.000 0.506 50 M N 0.092 119.681 119.600 -0.018 0.000 2.216 50 M HA -0.001 4.478 4.480 -0.000 0.000 0.264 50 M C 2.452 178.784 176.300 0.053 0.000 1.080 50 M CA 1.003 56.330 55.300 0.045 0.000 1.153 50 M CB -0.274 32.325 32.600 -0.002 0.000 1.356 50 M HN 0.060 nan 8.290 nan 0.000 0.432 51 A N 0.416 123.224 122.820 -0.021 0.000 1.884 51 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 51 A C 1.855 179.502 177.584 0.104 0.000 1.197 51 A CA 1.872 53.918 52.037 0.016 0.000 0.637 51 A CB -1.240 17.735 19.000 -0.042 0.000 0.827 51 A HN 0.463 nan 8.150 nan 0.000 0.450 52 Y N -0.481 119.797 120.300 -0.035 0.000 2.181 52 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 52 Y C 2.643 178.478 175.900 -0.107 0.000 1.146 52 Y CA 1.049 59.070 58.100 -0.132 0.000 1.164 52 Y CB -1.228 37.118 38.460 -0.190 0.000 0.982 52 Y HN 0.475 nan 8.280 nan 0.000 0.515 53 H N -0.382 118.765 119.070 0.128 0.000 2.357 53 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 53 H C 2.361 177.733 175.328 0.073 0.000 1.082 53 H CA 1.499 57.595 56.048 0.079 0.000 1.342 53 H CB -0.377 29.412 29.762 0.045 0.000 1.389 53 H HN 0.294 nan 8.280 nan 0.000 0.511 54 L N 0.038 121.380 121.223 0.199 0.000 2.191 54 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 54 L C 2.833 179.766 176.870 0.106 0.000 1.103 54 L CA 0.799 55.724 54.840 0.142 0.000 0.769 54 L CB -0.362 41.766 42.059 0.115 0.000 0.908 54 L HN 0.203 nan 8.230 nan 0.000 0.438 55 A N 0.571 123.441 122.820 0.085 0.000 1.855 55 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 55 A C 2.193 179.786 177.584 0.015 0.000 1.191 55 A CA 1.405 53.462 52.037 0.034 0.000 0.613 55 A CB -0.333 18.668 19.000 0.001 0.000 0.829 55 A HN 0.334 nan 8.150 nan 0.000 0.442 56 K N -0.929 119.478 120.400 0.012 0.000 2.520 56 K HA -0.022 4.298 4.320 -0.000 0.000 0.197 56 K C 1.538 178.167 176.600 0.049 0.000 1.043 56 K CA 1.270 57.566 56.287 0.015 0.000 0.944 56 K CB -0.245 32.264 32.500 0.015 0.000 0.770 56 K HN 0.490 nan 8.250 nan 0.000 0.480 57 M N -1.224 118.420 119.600 0.073 0.000 2.516 57 M HA 0.077 4.557 4.480 -0.000 0.000 0.259 57 M C 1.040 177.373 176.300 0.054 0.000 1.146 57 M CA 0.750 56.095 55.300 0.076 0.000 1.122 57 M CB 0.997 33.665 32.600 0.112 0.000 1.341 57 M HN 0.405 nan 8.290 nan 0.000 0.478 58 G N 0.024 108.854 108.800 0.050 0.000 2.184 58 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.206 58 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.206 58 G C 0.239 175.184 174.900 0.075 0.000 0.995 58 G CA -0.147 44.979 45.100 0.044 0.000 0.651 58 G HN 0.676 nan 8.290 nan 0.000 0.511 59 A N 0.484 123.361 122.820 0.095 0.000 2.448 59 A HA 0.526 4.846 4.320 -0.000 0.000 0.239 59 A C 0.330 178.010 177.584 0.159 0.000 1.080 59 A CA 0.104 52.229 52.037 0.147 0.000 0.779 59 A CB 0.038 19.113 19.000 0.125 0.000 1.026 59 A HN 0.522 nan 8.150 nan 0.000 0.499 60 H N 0.290 119.389 119.070 0.047 0.000 2.782 60 H HA 0.365 4.921 4.556 -0.000 0.000 0.285 60 H C 0.118 175.487 175.328 0.068 0.000 1.093 60 H CA -0.084 55.999 56.048 0.058 0.000 1.410 60 H CB 0.756 30.544 29.762 0.043 0.000 1.439 60 H HN 0.589 nan 8.280 nan 0.000 0.469 61 V N 1.834 121.841 119.914 0.155 0.000 2.850 61 V HA 0.640 4.760 4.120 -0.000 0.000 0.315 61 V C -0.180 176.017 176.094 0.172 0.000 1.064 61 V CA -0.706 61.681 62.300 0.145 0.000 0.979 61 V CB 2.057 33.952 31.823 0.120 0.000 1.039 61 V HN 0.388 nan 8.190 nan 0.000 0.452 62 V N 4.245 124.261 119.914 0.171 0.000 2.532 62 V HA 0.495 4.615 4.120 -0.000 0.000 0.294 62 V C -0.029 176.231 176.094 0.277 0.000 1.036 62 V CA -0.035 62.396 62.300 0.219 0.000 0.876 62 V CB 1.611 33.509 31.823 0.125 0.000 1.012 62 V HN 1.172 nan 8.190 nan 0.000 0.432 63 V N 2.173 122.253 119.914 0.275 0.000 3.109 63 V HA 1.000 5.120 4.120 -0.000 0.000 0.317 63 V C -0.092 176.150 176.094 0.247 0.000 1.074 63 V CA -0.152 62.281 62.300 0.221 0.000 1.033 63 V CB 1.901 33.809 31.823 0.142 0.000 1.111 63 V HN 0.925 nan 8.190 nan 0.000 0.458 64 T N 0.328 114.925 114.554 0.072 0.000 2.802 64 T HA 0.846 5.196 4.350 -0.000 0.000 0.311 64 T C -0.677 173.975 174.700 -0.080 0.000 1.405 64 T CA 0.463 62.534 62.100 -0.049 0.000 1.016 64 T CB 1.423 69.948 68.868 -0.571 0.000 1.352 64 T HN 2.594 nan 8.240 nan 0.000 0.498 65 A N 1.938 124.718 122.820 -0.067 0.000 2.396 65 A HA 0.547 4.867 4.320 -0.000 0.000 0.291 65 A C -0.097 177.437 177.584 -0.084 0.000 1.021 65 A CA -0.345 51.646 52.037 -0.077 0.000 0.563 65 A CB -0.044 18.928 19.000 -0.047 0.000 1.507 65 A HN 0.768 nan 8.150 nan 0.000 0.646 66 R N 0.036 120.487 120.500 -0.082 0.000 2.265 66 R HA 0.246 4.586 4.340 -0.000 0.000 0.194 66 R C -0.010 176.248 176.300 -0.070 0.000 0.931 66 R CA 0.865 56.907 56.100 -0.095 0.000 1.032 66 R CB 0.346 30.594 30.300 -0.087 0.000 0.980 66 R HN 0.425 nan 8.270 nan 0.000 0.497 67 S N 1.614 117.275 115.700 -0.066 0.000 2.955 67 S HA 0.149 4.618 4.470 -0.000 0.000 0.294 67 S C 0.441 174.967 174.600 -0.123 0.000 1.198 67 S CA -0.285 57.870 58.200 -0.075 0.000 1.008 67 S CB 0.942 64.103 63.200 -0.066 0.000 1.279 67 S HN 0.154 nan 8.310 nan 0.000 0.508 68 K N 2.144 122.482 120.400 -0.103 0.000 2.015 68 K HA -0.194 4.126 4.320 -0.000 0.000 0.216 68 K C 1.825 178.260 176.600 -0.275 0.000 1.052 68 K CA 1.436 57.627 56.287 -0.160 0.000 0.937 68 K CB -0.051 32.444 32.500 -0.007 0.000 0.719 68 K HN 0.391 nan 8.250 nan 0.000 0.446 69 E N 0.280 120.395 120.200 -0.143 0.000 2.058 69 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 69 E C 2.225 178.741 176.600 -0.141 0.000 0.997 69 E CA 1.870 58.200 56.400 -0.116 0.000 0.801 69 E CB -0.513 29.151 29.700 -0.061 0.000 0.746 69 E HN 0.449 nan 8.360 nan 0.000 0.450 70 T N 1.736 116.211 114.554 -0.131 0.000 2.896 70 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 70 T C 2.285 176.901 174.700 -0.139 0.000 1.050 70 T CA 0.452 62.492 62.100 -0.100 0.000 1.140 70 T CB -0.295 68.533 68.868 -0.066 0.000 0.877 70 T HN 0.021 nan 8.240 nan 0.000 0.457 71 L N 0.939 122.015 121.223 -0.246 0.000 1.971 71 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 71 L C 2.989 179.645 176.870 -0.357 0.000 1.072 71 L CA 1.562 56.208 54.840 -0.323 0.000 0.758 71 L CB -0.624 41.129 42.059 -0.510 0.000 0.889 71 L HN 0.216 nan 8.230 nan 0.000 0.433 72 Q N 0.637 120.089 119.800 -0.581 0.000 2.118 72 Q HA -0.310 4.030 4.340 -0.000 0.000 0.211 72 Q C 2.076 178.045 176.000 -0.052 0.000 0.998 72 Q CA 2.169 57.823 55.803 -0.247 0.000 0.872 72 Q CB -0.244 28.389 28.738 -0.175 0.000 0.925 72 Q HN 0.263 nan 8.270 nan 0.000 0.414 73 K N -1.367 119.002 120.400 -0.050 0.000 2.097 73 K HA -0.078 4.241 4.320 -0.000 0.000 0.206 73 K C 1.897 178.554 176.600 0.094 0.000 1.049 73 K CA 1.298 57.595 56.287 0.017 0.000 0.933 73 K CB -0.032 32.473 32.500 0.007 0.000 0.717 73 K HN 0.138 nan 8.250 nan 0.000 0.442 74 V N -0.043 119.936 119.914 0.107 0.000 2.346 74 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 74 V C 2.088 178.309 176.094 0.212 0.000 1.037 74 V CA 1.294 63.737 62.300 0.237 0.000 1.029 74 V CB 0.005 31.910 31.823 0.137 0.000 0.663 74 V HN 0.111 nan 8.190 nan 0.000 0.454 75 V N 0.260 120.253 119.914 0.131 0.000 2.380 75 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 75 V C 2.506 178.660 176.094 0.099 0.000 1.063 75 V CA 2.459 64.836 62.300 0.129 0.000 1.055 75 V CB -0.803 31.124 31.823 0.173 0.000 0.657 75 V HN 0.571 nan 8.190 nan 0.000 0.455 76 S N -1.722 114.037 115.700 0.098 0.000 2.387 76 S HA -0.176 4.293 4.470 -0.000 0.000 0.226 76 S C 1.893 176.555 174.600 0.104 0.000 1.026 76 S CA 1.146 59.392 58.200 0.076 0.000 0.972 76 S CB -0.431 62.804 63.200 0.059 0.000 0.814 76 S HN 0.804 nan 8.310 nan 0.000 0.477 77 H N -0.670 118.402 119.070 0.003 0.000 2.529 77 H HA 0.073 4.629 4.556 -0.000 0.000 0.277 77 H C 1.532 176.812 175.328 -0.081 0.000 0.999 77 H CA 0.563 56.565 56.048 -0.077 0.000 1.256 77 H CB 0.060 29.724 29.762 -0.164 0.000 1.402 77 H HN 0.364 nan 8.280 nan 0.000 0.566 78 C N 0.367 119.651 119.300 -0.027 0.000 2.467 78 C HA -0.012 4.448 4.460 -0.000 0.000 0.279 78 C C 2.721 177.679 174.990 -0.053 0.000 1.347 78 C CA 0.249 59.234 59.018 -0.056 0.000 1.748 78 C CB -0.703 27.072 27.740 0.059 0.000 1.977 78 C HN 0.537 nan 8.230 nan 0.000 0.501 79 L N 0.340 121.551 121.223 -0.019 0.000 2.072 79 L HA -0.108 4.231 4.340 -0.000 0.000 0.205 79 L C 2.525 179.381 176.870 -0.023 0.000 1.079 79 L CA 1.439 56.264 54.840 -0.025 0.000 0.752 79 L CB -0.722 41.326 42.059 -0.018 0.000 0.906 79 L HN 0.378 nan 8.230 nan 0.000 0.436 80 E N 0.075 120.273 120.200 -0.002 0.000 2.265 80 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 80 E C 2.189 178.777 176.600 -0.021 0.000 0.996 80 E CA 0.881 57.289 56.400 0.013 0.000 0.832 80 E CB 0.024 29.776 29.700 0.086 0.000 0.756 80 E HN 0.502 nan 8.360 nan 0.000 0.491 81 L N -1.371 119.800 121.223 -0.087 0.000 2.416 81 L HA 0.108 4.447 4.340 -0.000 0.000 0.216 81 L C 1.511 178.339 176.870 -0.070 0.000 1.098 81 L CA 0.712 55.477 54.840 -0.125 0.000 0.840 81 L CB 0.508 42.395 42.059 -0.286 0.000 0.981 81 L HN 0.316 nan 8.230 nan 0.000 0.462 82 G N -1.091 107.678 108.800 -0.052 0.000 2.870 82 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.216 82 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.216 82 G C 0.334 175.216 174.900 -0.030 0.000 0.973 82 G CA -0.166 44.915 45.100 -0.031 0.000 0.807 82 G HN 0.301 nan 8.290 nan 0.000 0.573 83 A N 0.619 123.416 122.820 -0.039 0.000 2.531 83 A HA 0.668 4.988 4.320 -0.000 0.000 0.236 83 A C 1.709 179.235 177.584 -0.098 0.000 1.062 83 A CA 1.321 53.330 52.037 -0.047 0.000 0.760 83 A CB 0.604 19.583 19.000 -0.035 0.000 0.995 83 A HN 1.618 nan 8.150 nan 0.000 0.501 84 A N 1.398 124.113 122.820 -0.176 0.000 2.072 84 A HA 0.414 4.733 4.320 -0.000 0.000 0.216 84 A C 1.194 178.479 177.584 -0.498 0.000 1.156 84 A CA 1.404 53.238 52.037 -0.339 0.000 0.701 84 A CB -0.193 18.562 19.000 -0.409 0.000 0.816 84 A HN 1.490 nan 8.150 nan 0.000 0.458 85 S N -2.303 113.145 115.700 -0.421 0.000 2.550 85 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 85 S C -1.472 173.111 174.600 -0.029 0.000 1.145 85 S CA 0.158 58.247 58.200 -0.185 0.000 0.852 85 S CB 1.646 64.790 63.200 -0.092 0.000 1.119 85 S HN 1.420 nan 8.310 nan 0.000 0.465 86 A N 3.647 126.460 122.820 -0.011 0.000 2.497 86 A HA 0.692 5.012 4.320 -0.000 0.000 0.280 86 A C -1.370 176.163 177.584 -0.084 0.000 1.065 86 A CA -0.528 51.521 52.037 0.020 0.000 0.781 86 A CB 0.734 19.734 19.000 -0.000 0.000 1.289 86 A HN 0.847 nan 8.150 nan 0.000 0.415 87 H N 1.099 120.224 119.070 0.093 0.000 2.768 87 H HA 0.567 5.122 4.556 -0.000 0.000 0.371 87 H C -1.436 174.002 175.328 0.183 0.000 1.151 87 H CA -0.246 55.856 56.048 0.090 0.000 1.165 87 H CB 2.454 32.232 29.762 0.027 0.000 1.722 87 H HN 0.808 nan 8.280 nan 0.000 0.543 88 Y N -0.014 120.415 120.300 0.215 0.000 2.562 88 Y HA 0.683 5.233 4.550 -0.000 0.000 0.343 88 Y C -1.203 174.840 175.900 0.238 0.000 1.025 88 Y CA -1.339 56.881 58.100 0.200 0.000 1.082 88 Y CB 1.381 39.916 38.460 0.125 0.000 1.264 88 Y HN 0.442 nan 8.280 nan 0.000 0.478 89 I N 3.397 124.221 120.570 0.423 0.000 2.649 89 I HA 0.454 4.624 4.170 -0.000 0.000 0.275 89 I C -0.262 176.119 176.117 0.440 0.000 1.180 89 I CA -0.943 60.570 61.300 0.354 0.000 1.049 89 I CB 1.037 39.340 38.000 0.504 0.000 1.234 89 I HN 0.956 nan 8.210 nan 0.000 0.506 90 A N 3.601 126.663 122.820 0.404 0.000 2.520 90 A HA 0.744 5.064 4.320 -0.000 0.000 0.235 90 A C 0.662 178.159 177.584 -0.144 0.000 1.065 90 A CA 0.870 53.012 52.037 0.175 0.000 0.764 90 A CB 0.247 19.349 19.000 0.170 0.000 1.002 90 A HN 0.937 nan 8.150 nan 0.000 0.502 91 G N -1.005 107.537 108.800 -0.430 0.000 2.320 91 G HA2 0.491 4.451 3.960 -0.000 0.000 0.297 91 G HA3 0.491 4.451 3.960 -0.000 0.000 0.297 91 G C -0.739 173.730 174.900 -0.720 0.000 1.344 91 G CA 0.133 44.587 45.100 -1.078 0.000 0.851 91 G HN 1.248 nan 8.290 nan 0.000 0.567 92 T N 0.542 114.721 114.554 -0.624 0.000 2.797 92 T HA 0.468 4.818 4.350 -0.000 0.000 0.279 92 T C 1.312 175.990 174.700 -0.037 0.000 0.991 92 T CA -0.631 61.331 62.100 -0.230 0.000 0.979 92 T CB 0.817 69.602 68.868 -0.138 0.000 0.943 92 T HN 0.375 nan 8.240 nan 0.000 0.444 93 M N 3.368 122.960 119.600 -0.014 0.000 2.722 93 M HA 0.105 4.585 4.480 -0.000 0.000 0.238 93 M C 1.345 177.698 176.300 0.087 0.000 1.098 93 M CA 0.657 55.981 55.300 0.041 0.000 1.062 93 M CB -0.946 31.565 32.600 -0.147 0.000 1.573 93 M HN 0.738 nan 8.290 nan 0.000 0.531 94 E N 0.221 120.457 120.200 0.059 0.000 2.347 94 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 94 E C 0.156 176.794 176.600 0.063 0.000 1.008 94 E CA 0.427 56.862 56.400 0.059 0.000 0.852 94 E CB 0.126 29.848 29.700 0.037 0.000 0.783 94 E HN 0.310 nan 8.360 nan 0.000 0.505 95 D N -0.017 120.434 120.400 0.085 0.000 2.443 95 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 95 D C 0.933 177.319 176.300 0.143 0.000 1.097 95 D CA -0.172 53.894 54.000 0.109 0.000 0.865 95 D CB 0.638 41.506 40.800 0.114 0.000 1.034 95 D HN -0.187 nan 8.370 nan 0.000 0.511 96 M N 1.731 121.383 119.600 0.086 0.000 2.159 96 M HA -0.108 4.371 4.480 -0.000 0.000 0.263 96 M C 1.752 178.086 176.300 0.056 0.000 1.063 96 M CA 1.131 56.466 55.300 0.057 0.000 1.110 96 M CB -1.241 31.375 32.600 0.027 0.000 1.374 96 M HN 0.328 nan 8.290 nan 0.000 0.411 97 T N 0.939 115.538 114.554 0.074 0.000 2.684 97 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 97 T C 1.549 176.308 174.700 0.098 0.000 1.036 97 T CA 1.535 63.679 62.100 0.073 0.000 1.148 97 T CB -0.541 68.373 68.868 0.077 0.000 0.863 97 T HN 0.397 nan 8.240 nan 0.000 0.436 98 F N 2.142 122.107 119.950 0.025 0.000 2.216 98 F HA 0.076 4.603 4.527 -0.000 0.000 0.300 98 F C 2.288 178.132 175.800 0.073 0.000 1.085 98 F CA 0.721 58.746 58.000 0.041 0.000 1.326 98 F CB -0.548 38.462 39.000 0.016 0.000 1.027 98 F HN 0.131 nan 8.300 nan 0.000 0.497 99 A N 0.213 122.950 122.820 -0.139 0.000 1.873 99 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 99 A C 2.272 179.776 177.584 -0.133 0.000 1.186 99 A CA 1.703 53.621 52.037 -0.199 0.000 0.616 99 A CB -1.053 17.931 19.000 -0.027 0.000 0.823 99 A HN 0.563 nan 8.150 nan 0.000 0.442 100 E N -0.614 119.543 120.200 -0.071 0.000 2.031 100 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 100 E C 2.200 178.753 176.600 -0.078 0.000 0.994 100 E CA 1.386 57.756 56.400 -0.050 0.000 0.800 100 E CB -0.150 29.536 29.700 -0.023 0.000 0.752 100 E HN 0.560 nan 8.360 nan 0.000 0.447 101 Q N 0.039 119.790 119.800 -0.082 0.000 2.077 101 Q HA -0.227 4.112 4.340 -0.000 0.000 0.206 101 Q C 2.119 178.025 176.000 -0.156 0.000 0.989 101 Q CA 1.537 57.288 55.803 -0.087 0.000 0.853 101 Q CB -0.868 27.856 28.738 -0.024 0.000 0.907 101 Q HN 0.411 nan 8.270 nan 0.000 0.418 102 F N 1.354 121.045 119.950 -0.432 0.000 2.154 102 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 102 F C 1.981 177.632 175.800 -0.247 0.000 1.087 102 F CA 1.075 58.800 58.000 -0.459 0.000 1.274 102 F CB -0.041 38.467 39.000 -0.820 0.000 1.009 102 F HN -0.139 nan 8.300 nan 0.000 0.485 103 V N 0.438 120.149 119.914 -0.339 0.000 2.407 103 V HA -0.181 3.938 4.120 -0.000 0.000 0.245 103 V C 2.775 178.679 176.094 -0.316 0.000 1.041 103 V CA 1.423 63.512 62.300 -0.351 0.000 1.040 103 V CB -1.588 30.167 31.823 -0.114 0.000 0.671 103 V HN 0.469 nan 8.190 nan 0.000 0.455 104 A N -0.266 122.423 122.820 -0.218 0.000 1.849 104 A HA -0.347 3.973 4.320 -0.000 0.000 0.217 104 A C 2.187 179.642 177.584 -0.215 0.000 1.202 104 A CA 2.396 54.329 52.037 -0.174 0.000 0.629 104 A CB -0.763 18.166 19.000 -0.118 0.000 0.834 104 A HN 0.595 nan 8.150 nan 0.000 0.447 105 Q N -0.984 118.674 119.800 -0.236 0.000 2.096 105 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 105 Q C 2.389 178.199 176.000 -0.316 0.000 0.993 105 Q CA 1.868 57.531 55.803 -0.233 0.000 0.862 105 Q CB -0.438 28.189 28.738 -0.185 0.000 0.915 105 Q HN 0.718 nan 8.270 nan 0.000 0.416 106 A N 0.471 122.989 122.820 -0.504 0.000 2.014 106 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 106 A C 2.208 179.608 177.584 -0.307 0.000 1.163 106 A CA 1.368 53.114 52.037 -0.484 0.000 0.652 106 A CB -0.837 17.691 19.000 -0.787 0.000 0.808 106 A HN 0.494 nan 8.150 nan 0.000 0.449 107 G N -0.114 108.526 108.800 -0.265 0.000 2.404 107 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 107 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 107 G C 1.671 176.480 174.900 -0.152 0.000 1.174 107 G CA 1.144 46.138 45.100 -0.177 0.000 0.780 107 G HN 0.533 nan 8.290 nan 0.000 0.537 108 K N -0.487 119.820 120.400 -0.156 0.000 1.991 108 K HA -0.037 4.283 4.320 -0.000 0.000 0.212 108 K C 2.313 178.821 176.600 -0.153 0.000 1.049 108 K CA 0.983 57.190 56.287 -0.133 0.000 0.932 108 K CB -0.393 32.034 32.500 -0.122 0.000 0.717 108 K HN 0.139 nan 8.250 nan 0.000 0.441 109 L N 0.314 121.405 121.223 -0.219 0.000 2.450 109 L HA -0.157 4.183 4.340 -0.000 0.000 0.225 109 L C 1.862 178.596 176.870 -0.227 0.000 1.145 109 L CA 1.637 56.283 54.840 -0.323 0.000 0.801 109 L CB -0.240 41.498 42.059 -0.535 0.000 0.924 109 L HN 0.317 nan 8.230 nan 0.000 0.447 110 M N -2.633 116.883 119.600 -0.140 0.000 2.260 110 M HA 0.287 4.766 4.480 -0.000 0.000 0.295 110 M C 0.872 177.120 176.300 -0.088 0.000 1.042 110 M CA 0.493 55.753 55.300 -0.066 0.000 1.116 110 M CB 0.975 33.543 32.600 -0.054 0.000 1.796 110 M HN 0.169 nan 8.290 nan 0.000 0.617 111 G N 2.258 111.002 108.800 -0.093 0.000 2.385 111 G HA2 0.087 4.047 3.960 -0.000 0.000 0.294 111 G HA3 0.087 4.047 3.960 -0.000 0.000 0.294 111 G C 0.228 175.073 174.900 -0.091 0.000 1.070 111 G CA 0.267 45.316 45.100 -0.084 0.000 1.172 111 G HN 0.914 nan 8.290 nan 0.000 0.516 112 G N -1.483 107.263 108.800 -0.089 0.000 2.408 112 G HA2 0.494 4.453 3.960 -0.000 0.000 0.682 112 G HA3 0.494 4.453 3.960 -0.000 0.000 0.682 112 G C -1.110 173.742 174.900 -0.080 0.000 1.303 112 G CA -0.153 44.898 45.100 -0.081 0.000 0.966 112 G HN 1.997 nan 8.290 nan 0.000 0.560 113 L N -0.098 121.088 121.223 -0.061 0.000 2.562 113 L HA 0.697 5.036 4.340 -0.000 0.000 0.266 113 L C -0.106 176.748 176.870 -0.026 0.000 0.949 113 L CA -0.416 54.397 54.840 -0.045 0.000 0.879 113 L CB 1.841 43.873 42.059 -0.046 0.000 1.278 113 L HN 0.599 nan 8.230 nan 0.000 0.404 114 D N 3.517 123.908 120.400 -0.015 0.000 2.269 114 D HA 0.171 4.810 4.640 -0.000 0.000 0.220 114 D C 0.184 176.494 176.300 0.017 0.000 0.962 114 D CA 1.051 55.050 54.000 -0.000 0.000 0.884 114 D CB 0.368 41.169 40.800 0.002 0.000 1.023 114 D HN 0.467 nan 8.370 nan 0.000 0.484 115 M N 1.008 120.622 119.600 0.023 0.000 2.321 115 M HA 0.330 4.809 4.480 -0.000 0.000 0.315 115 M C -1.799 174.519 176.300 0.030 0.000 1.052 115 M CA -0.885 54.433 55.300 0.031 0.000 0.936 115 M CB 2.386 35.009 32.600 0.037 0.000 1.639 115 M HN -0.181 nan 8.290 nan 0.000 0.433 116 L N 7.160 128.400 121.223 0.029 0.000 2.283 116 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 116 L C -1.370 175.497 176.870 -0.005 0.000 1.033 116 L CA 0.039 54.894 54.840 0.025 0.000 0.848 116 L CB 0.573 42.654 42.059 0.036 0.000 1.226 116 L HN 0.638 nan 8.230 nan 0.000 0.429 117 I N 6.310 126.877 120.570 -0.005 0.000 2.291 117 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 117 I C -0.537 175.531 176.117 -0.082 0.000 1.064 117 I CA -0.233 61.045 61.300 -0.037 0.000 1.269 117 I CB 0.588 38.579 38.000 -0.015 0.000 1.418 117 I HN 0.436 nan 8.210 nan 0.000 0.485 118 L N 7.280 128.399 121.223 -0.173 0.000 2.264 118 L HA 0.354 4.694 4.340 -0.000 0.000 0.287 118 L C 0.950 177.658 176.870 -0.269 0.000 1.039 118 L CA -0.058 54.530 54.840 -0.420 0.000 0.829 118 L CB 0.456 42.051 42.059 -0.773 0.000 1.211 118 L HN 0.637 nan 8.230 nan 0.000 0.427 119 N N 1.649 120.259 118.700 -0.149 0.000 2.272 119 N HA -0.054 4.686 4.740 -0.000 0.000 0.228 119 N C 0.419 175.988 175.510 0.099 0.000 1.206 119 N CA -0.244 52.826 53.050 0.034 0.000 0.855 119 N CB 0.609 39.106 38.487 0.017 0.000 1.248 119 N HN 0.687 nan 8.380 nan 0.000 0.476 120 H N 1.558 120.693 119.070 0.109 0.000 2.852 120 H HA 0.289 4.845 4.556 -0.000 0.000 0.362 120 H C 0.288 175.743 175.328 0.212 0.000 1.122 120 H CA 0.241 56.364 56.048 0.125 0.000 1.419 120 H CB 0.691 30.494 29.762 0.068 0.000 1.401 120 H HN 0.213 nan 8.280 nan 0.000 0.609 121 I N -1.429 119.284 120.570 0.238 0.000 2.802 121 I HA 0.324 4.494 4.170 -0.000 0.000 0.298 121 I C 0.210 176.447 176.117 0.200 0.000 1.176 121 I CA -1.205 60.207 61.300 0.188 0.000 1.025 121 I CB 2.328 40.441 38.000 0.187 0.000 1.243 121 I HN 0.561 nan 8.210 nan 0.000 0.424 122 T N 1.858 116.520 114.554 0.181 0.000 2.680 122 T HA 0.105 4.455 4.350 -0.000 0.000 0.314 122 T C 0.373 175.166 174.700 0.154 0.000 1.045 122 T CA -0.014 62.177 62.100 0.152 0.000 1.025 122 T CB 0.035 68.981 68.868 0.129 0.000 1.000 122 T HN 0.671 nan 8.240 nan 0.000 0.535 123 N N 2.344 121.127 118.700 0.139 0.000 2.452 123 N HA 0.135 4.875 4.740 -0.000 0.000 0.266 123 N C -0.107 175.504 175.510 0.168 0.000 1.209 123 N CA 0.155 53.279 53.050 0.122 0.000 0.929 123 N CB 0.781 39.324 38.487 0.093 0.000 1.063 123 N HN 0.654 nan 8.380 nan 0.000 0.472 124 T N -0.250 114.374 114.554 0.117 0.000 2.856 124 T HA 0.199 4.549 4.350 -0.000 0.000 0.292 124 T C 0.256 174.999 174.700 0.072 0.000 0.980 124 T CA -0.764 61.415 62.100 0.131 0.000 1.091 124 T CB 0.475 69.342 68.868 -0.003 0.000 0.936 124 T HN 0.260 nan 8.240 nan 0.000 0.503 125 S N 5.157 120.921 115.700 0.107 0.000 2.409 125 S HA 0.311 4.781 4.470 -0.000 0.000 0.308 125 S C 0.093 174.698 174.600 0.009 0.000 1.080 125 S CA -0.853 57.333 58.200 -0.022 0.000 1.081 125 S CB -0.670 62.372 63.200 -0.264 0.000 1.009 125 S HN 0.738 nan 8.310 nan 0.000 0.502 126 L N 6.006 127.220 121.223 -0.014 0.000 2.415 126 L HA 0.374 4.714 4.340 -0.000 0.000 0.269 126 L C 0.102 176.977 176.870 0.007 0.000 1.244 126 L CA 0.175 55.010 54.840 -0.009 0.000 1.113 126 L CB -0.775 41.268 42.059 -0.026 0.000 1.352 126 L HN 0.768 nan 8.230 nan 0.000 0.433 127 N N 0.862 119.581 118.700 0.032 0.000 2.961 127 N HA 0.387 5.126 4.740 -0.000 0.000 0.245 127 N C -1.231 174.322 175.510 0.072 0.000 1.404 127 N CA -1.025 52.045 53.050 0.033 0.000 0.880 127 N CB 1.235 39.724 38.487 0.003 0.000 1.461 127 N HN 0.089 nan 8.380 nan 0.000 0.510 128 L N 1.629 122.889 121.223 0.062 0.000 2.543 128 L HA 0.088 4.428 4.340 -0.000 0.000 0.285 128 L C -0.072 176.879 176.870 0.136 0.000 1.236 128 L CA 0.474 55.371 54.840 0.095 0.000 0.871 128 L CB -0.038 42.051 42.059 0.051 0.000 1.121 128 L HN 0.464 nan 8.230 nan 0.000 0.501 129 F N 2.182 122.174 119.950 0.069 0.000 2.412 129 F HA 0.179 4.705 4.527 -0.000 0.000 0.348 129 F C 0.651 176.534 175.800 0.139 0.000 1.102 129 F CA 0.114 58.167 58.000 0.088 0.000 1.196 129 F CB 0.712 39.755 39.000 0.071 0.000 1.144 129 F HN 0.485 nan 8.300 nan 0.000 0.541 130 H N 2.596 121.074 119.070 -0.986 0.000 2.074 130 H HA 0.199 4.755 4.556 -0.000 0.000 0.198 130 H C 0.185 174.992 175.328 -0.868 0.000 0.938 130 H CA 0.994 56.626 56.048 -0.694 0.000 1.125 130 H CB 0.424 29.994 29.762 -0.321 0.000 1.195 130 H HN 0.595 nan 8.280 nan 0.000 0.430 131 D N -1.245 118.616 120.400 -0.899 0.000 2.615 131 D HA 0.055 4.695 4.640 -0.000 0.000 0.274 131 D C -0.604 175.518 176.300 -0.296 0.000 1.512 131 D CA -0.228 53.400 54.000 -0.621 0.000 0.803 131 D CB -0.637 39.846 40.800 -0.528 0.000 1.182 131 D HN 0.153 nan 8.370 nan 0.000 0.473 132 D N 1.236 121.475 120.400 -0.269 0.000 2.551 132 D HA 0.190 4.830 4.640 -0.000 0.000 0.223 132 D C 1.335 177.754 176.300 0.198 0.000 1.144 132 D CA -0.241 53.779 54.000 0.034 0.000 1.025 132 D CB -0.046 40.798 40.800 0.074 0.000 1.085 132 D HN 0.237 nan 8.370 nan 0.000 0.506 133 I N 1.736 122.350 120.570 0.074 0.000 2.286 133 I HA -0.279 3.890 4.170 -0.000 0.000 0.248 133 I C 2.108 178.205 176.117 -0.034 0.000 1.115 133 I CA 0.804 62.111 61.300 0.012 0.000 1.392 133 I CB -0.178 37.727 38.000 -0.159 0.000 1.065 133 I HN 0.423 nan 8.210 nan 0.000 0.418 134 H N -0.899 118.240 119.070 0.116 0.000 2.421 134 H HA -0.218 4.337 4.556 -0.000 0.000 0.298 134 H C 2.153 177.557 175.328 0.127 0.000 1.087 134 H CA 1.937 58.044 56.048 0.099 0.000 1.330 134 H CB -0.482 29.329 29.762 0.082 0.000 1.388 134 H HN 0.516 nan 8.280 nan 0.000 0.526 135 H N 0.905 120.087 119.070 0.187 0.000 2.395 135 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 135 H C 2.153 177.562 175.328 0.135 0.000 1.070 135 H CA 1.188 57.328 56.048 0.152 0.000 1.356 135 H CB -0.068 29.782 29.762 0.147 0.000 1.401 135 H HN -0.025 nan 8.280 nan 0.000 0.524 136 V N 1.125 121.078 119.914 0.065 0.000 2.255 136 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 136 V C 2.627 178.689 176.094 -0.052 0.000 1.051 136 V CA 2.292 64.578 62.300 -0.024 0.000 1.018 136 V CB -0.721 31.119 31.823 0.028 0.000 0.641 136 V HN 0.428 nan 8.190 nan 0.000 0.445 137 R N 0.437 120.936 120.500 -0.000 0.000 2.117 137 R HA -0.246 4.094 4.340 -0.000 0.000 0.243 137 R C 2.376 178.683 176.300 0.013 0.000 1.143 137 R CA 2.210 58.318 56.100 0.015 0.000 0.968 137 R CB -0.235 30.092 30.300 0.044 0.000 0.863 137 R HN 0.562 nan 8.270 nan 0.000 0.444 138 K N -0.617 119.782 120.400 -0.003 0.000 2.137 138 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 138 K C 1.951 178.532 176.600 -0.032 0.000 1.052 138 K CA 1.202 57.492 56.287 0.006 0.000 0.961 138 K CB 0.089 32.611 32.500 0.036 0.000 0.741 138 K HN 0.052 nan 8.250 nan 0.000 0.452 139 S N 1.000 116.618 115.700 -0.137 0.000 2.359 139 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 139 S C 1.886 176.467 174.600 -0.032 0.000 1.035 139 S CA 1.426 59.558 58.200 -0.114 0.000 1.018 139 S CB -0.131 62.949 63.200 -0.200 0.000 0.876 139 S HN 0.285 nan 8.310 nan 0.000 0.448 140 M N 1.341 120.931 119.600 -0.016 0.000 2.080 140 M HA -0.075 4.405 4.480 -0.000 0.000 0.260 140 M C 2.085 178.441 176.300 0.094 0.000 1.068 140 M CA 1.420 56.758 55.300 0.063 0.000 1.109 140 M CB -1.519 31.119 32.600 0.063 0.000 1.342 140 M HN 0.248 nan 8.290 nan 0.000 0.405 141 E N 0.039 120.270 120.200 0.053 0.000 2.031 141 E HA -0.116 4.233 4.350 -0.000 0.000 0.193 141 E C 2.329 178.970 176.600 0.069 0.000 0.994 141 E CA 1.328 57.754 56.400 0.044 0.000 0.800 141 E CB -0.479 29.248 29.700 0.044 0.000 0.752 141 E HN 0.357 nan 8.360 nan 0.000 0.447 142 V N 1.943 121.910 119.914 0.089 0.000 2.407 142 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 142 V C 1.765 177.970 176.094 0.184 0.000 1.041 142 V CA 1.534 63.932 62.300 0.164 0.000 1.040 142 V CB -0.452 31.466 31.823 0.158 0.000 0.671 142 V HN 0.132 nan 8.190 nan 0.000 0.455 143 N N -0.872 117.856 118.700 0.047 0.000 2.333 143 N HA -0.003 4.737 4.740 -0.000 0.000 0.178 143 N C 1.311 176.644 175.510 -0.295 0.000 1.018 143 N CA 1.066 54.034 53.050 -0.137 0.000 0.882 143 N CB -0.003 38.393 38.487 -0.150 0.000 0.984 143 N HN 0.549 nan 8.380 nan 0.000 0.434 144 F N 0.159 119.974 119.950 -0.225 0.000 2.522 144 F HA 0.346 4.873 4.527 -0.000 0.000 0.275 144 F C 1.667 177.437 175.800 -0.050 0.000 0.890 144 F CA 0.048 57.925 58.000 -0.205 0.000 1.157 144 F CB -0.575 38.325 39.000 -0.167 0.000 1.117 144 F HN -0.202 nan 8.300 nan 0.000 0.787 145 L N 0.790 121.721 121.223 -0.486 0.000 2.042 145 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 145 L C 2.761 179.462 176.870 -0.282 0.000 1.076 145 L CA 1.859 56.352 54.840 -0.578 0.000 0.749 145 L CB -0.973 40.933 42.059 -0.255 0.000 0.893 145 L HN 0.468 nan 8.230 nan 0.000 0.432 146 S N -0.945 114.739 115.700 -0.026 0.000 2.399 146 S HA -0.226 4.243 4.470 -0.000 0.000 0.231 146 S C 2.009 176.716 174.600 0.178 0.000 1.022 146 S CA 0.865 59.133 58.200 0.113 0.000 0.983 146 S CB -0.591 62.763 63.200 0.257 0.000 0.803 146 S HN 0.361 nan 8.310 nan 0.000 0.480 147 Y N 1.915 122.197 120.300 -0.030 0.000 2.224 147 Y HA -0.027 4.523 4.550 -0.000 0.000 0.289 147 Y C 2.714 178.659 175.900 0.075 0.000 1.146 147 Y CA 0.618 58.747 58.100 0.048 0.000 1.182 147 Y CB -0.866 37.639 38.460 0.076 0.000 0.983 147 Y HN 0.159 nan 8.280 nan 0.000 0.524 148 V N -1.350 118.525 119.914 -0.066 0.000 2.244 148 V HA -0.257 3.863 4.120 -0.000 0.000 0.244 148 V C 2.321 178.365 176.094 -0.084 0.000 1.042 148 V CA 1.550 63.692 62.300 -0.263 0.000 1.006 148 V CB -1.108 30.233 31.823 -0.803 0.000 0.641 148 V HN 0.177 nan 8.190 nan 0.000 0.446 149 V N -0.026 119.830 119.914 -0.096 0.000 2.250 149 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 149 V C 2.410 178.512 176.094 0.013 0.000 1.060 149 V CA 2.438 64.718 62.300 -0.034 0.000 1.030 149 V CB -0.691 31.113 31.823 -0.032 0.000 0.643 149 V HN 0.440 nan 8.190 nan 0.000 0.445 150 L N -0.523 120.722 121.223 0.035 0.000 2.081 150 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 150 L C 2.540 179.456 176.870 0.077 0.000 1.080 150 L CA 2.184 57.054 54.840 0.051 0.000 0.754 150 L CB -0.742 41.342 42.059 0.042 0.000 0.893 150 L HN 0.372 nan 8.230 nan 0.000 0.433 151 T N -1.528 113.102 114.554 0.126 0.000 2.894 151 T HA -0.085 4.265 4.350 -0.000 0.000 0.258 151 T C 1.993 176.778 174.700 0.142 0.000 1.043 151 T CA 0.965 63.175 62.100 0.185 0.000 1.141 151 T CB -0.038 69.043 68.868 0.356 0.000 0.873 151 T HN 0.012 nan 8.240 nan 0.000 0.449 152 V N 2.011 121.990 119.914 0.108 0.000 2.278 152 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 152 V C 2.813 178.937 176.094 0.049 0.000 1.062 152 V CA 2.059 64.406 62.300 0.079 0.000 1.038 152 V CB -1.037 30.813 31.823 0.045 0.000 0.646 152 V HN 0.548 nan 8.190 nan 0.000 0.447 153 A N -0.906 121.933 122.820 0.032 0.000 2.067 153 A HA 0.252 4.571 4.320 -0.000 0.000 0.217 153 A C 2.065 179.649 177.584 0.001 0.000 1.156 153 A CA 1.334 53.375 52.037 0.006 0.000 0.683 153 A CB -0.325 18.669 19.000 -0.009 0.000 0.808 153 A HN 0.604 nan 8.150 nan 0.000 0.455 154 A N -1.232 121.602 122.820 0.024 0.000 2.387 154 A HA 0.452 4.772 4.320 -0.000 0.000 0.234 154 A C 1.589 179.187 177.584 0.022 0.000 1.253 154 A CA 0.131 52.175 52.037 0.012 0.000 0.894 154 A CB -0.279 18.734 19.000 0.022 0.000 0.963 154 A HN 0.363 nan 8.150 nan 0.000 0.508 155 L N 0.822 122.065 121.223 0.034 0.000 1.973 155 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 155 L C -0.833 176.030 176.870 -0.012 0.000 1.073 155 L CA 2.173 57.031 54.840 0.029 0.000 0.746 155 L CB -1.294 40.789 42.059 0.040 0.000 0.891 155 L HN 0.103 nan 8.230 nan 0.000 0.433 156 P HA -0.231 nan 4.420 nan 0.000 0.217 156 P C 1.982 179.262 177.300 -0.035 0.000 1.158 156 P CA 2.127 65.208 63.100 -0.032 0.000 0.887 156 P CB -0.159 31.523 31.700 -0.029 0.000 0.792 157 M N -2.386 117.195 119.600 -0.032 0.000 2.254 157 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 157 M C 2.163 178.445 176.300 -0.029 0.000 1.066 157 M CA 1.458 56.736 55.300 -0.037 0.000 1.123 157 M CB -0.816 31.756 32.600 -0.045 0.000 1.388 157 M HN -0.078 nan 8.290 nan 0.000 0.425 158 L N 0.304 121.516 121.223 -0.018 0.000 2.056 158 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 158 L C 2.489 179.347 176.870 -0.019 0.000 1.078 158 L CA 1.324 56.160 54.840 -0.006 0.000 0.749 158 L CB -0.497 41.576 42.059 0.023 0.000 0.901 158 L HN 0.251 nan 8.230 nan 0.000 0.433 159 K N -0.247 120.129 120.400 -0.040 0.000 2.044 159 K HA -0.259 4.060 4.320 -0.000 0.000 0.210 159 K C 2.174 178.749 176.600 -0.042 0.000 1.049 159 K CA 1.707 57.959 56.287 -0.058 0.000 0.927 159 K CB -0.152 32.301 32.500 -0.078 0.000 0.713 159 K HN 0.355 nan 8.250 nan 0.000 0.443 160 Q N -0.081 119.697 119.800 -0.038 0.000 2.084 160 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 160 Q C 1.942 177.925 176.000 -0.029 0.000 0.978 160 Q CA 1.820 57.602 55.803 -0.034 0.000 0.844 160 Q CB 0.036 28.753 28.738 -0.035 0.000 0.898 160 Q HN 0.346 nan 8.270 nan 0.000 0.426 161 S N -0.040 115.644 115.700 -0.026 0.000 2.593 161 S HA 0.041 4.510 4.470 -0.000 0.000 0.217 161 S C 0.224 174.817 174.600 -0.012 0.000 0.966 161 S CA -0.175 58.012 58.200 -0.021 0.000 0.914 161 S CB 0.111 63.297 63.200 -0.022 0.000 0.776 161 S HN 0.270 nan 8.310 nan 0.000 0.523 162 N N 1.914 120.606 118.700 -0.013 0.000 2.714 162 N HA -0.106 4.634 4.740 -0.000 0.000 0.253 162 N C 0.334 175.850 175.510 0.010 0.000 1.024 162 N CA 0.959 54.007 53.050 -0.005 0.000 0.726 162 N CB -1.596 36.890 38.487 -0.002 0.000 0.908 162 N HN 0.703 nan 8.380 nan 0.000 0.542 163 G N -0.970 107.837 108.800 0.012 0.000 2.535 163 G HA2 0.569 4.529 3.960 -0.000 0.000 0.282 163 G HA3 0.569 4.529 3.960 -0.000 0.000 0.282 163 G C -0.221 174.707 174.900 0.047 0.000 1.350 163 G CA -0.187 44.928 45.100 0.025 0.000 1.039 163 G HN 0.199 nan 8.290 nan 0.000 0.509 164 S N -1.108 114.622 115.700 0.049 0.000 2.536 164 S HA 0.568 5.038 4.470 -0.000 0.000 0.298 164 S C -0.564 174.072 174.600 0.059 0.000 1.083 164 S CA -0.342 57.894 58.200 0.060 0.000 0.995 164 S CB 1.606 64.835 63.200 0.048 0.000 1.058 164 S HN 0.418 nan 8.310 nan 0.000 0.488 165 I N 2.409 123.022 120.570 0.072 0.000 2.362 165 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 165 I C -0.961 175.154 176.117 -0.003 0.000 0.994 165 I CA -0.791 60.540 61.300 0.053 0.000 1.158 165 I CB 1.598 39.670 38.000 0.120 0.000 1.315 165 I HN 0.239 nan 8.210 nan 0.000 0.451 166 V N 7.327 127.217 119.914 -0.041 0.000 2.398 166 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 166 V C -0.029 175.990 176.094 -0.125 0.000 1.026 166 V CA -0.671 61.585 62.300 -0.073 0.000 0.868 166 V CB 1.957 33.747 31.823 -0.054 0.000 0.982 166 V HN 0.382 nan 8.190 nan 0.000 0.443 167 V N 5.735 125.554 119.914 -0.159 0.000 2.384 167 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 167 V C -0.055 175.984 176.094 -0.091 0.000 1.020 167 V CA -0.605 61.598 62.300 -0.162 0.000 0.850 167 V CB 1.892 33.493 31.823 -0.370 0.000 0.987 167 V HN 0.632 nan 8.190 nan 0.000 0.436 168 V N 4.386 124.293 119.914 -0.011 0.000 2.498 168 V HA 0.623 4.743 4.120 -0.000 0.000 0.279 168 V C 0.397 176.461 176.094 -0.051 0.000 1.048 168 V CA 0.383 62.666 62.300 -0.028 0.000 0.967 168 V CB 1.334 33.158 31.823 0.001 0.000 0.988 168 V HN 0.947 nan 8.190 nan 0.000 0.473 169 S N 2.941 118.596 115.700 -0.075 0.000 2.903 169 S HA 0.850 5.320 4.470 -0.000 0.000 0.314 169 S C -0.822 173.757 174.600 -0.035 0.000 1.177 169 S CA -0.392 57.752 58.200 -0.093 0.000 0.859 169 S CB 2.199 65.313 63.200 -0.143 0.000 1.265 169 S HN 0.789 nan 8.310 nan 0.000 0.584 170 S N 0.421 116.112 115.700 -0.015 0.000 2.579 170 S HA 0.466 4.935 4.470 -0.000 0.000 0.272 170 S C 0.918 175.572 174.600 0.090 0.000 1.141 170 S CA -0.842 57.403 58.200 0.076 0.000 0.843 170 S CB 1.132 64.466 63.200 0.223 0.000 1.122 170 S HN 0.635 nan 8.310 nan 0.000 0.468 171 L N 0.849 122.147 121.223 0.125 0.000 2.064 171 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 171 L C 2.423 179.501 176.870 0.346 0.000 1.077 171 L CA 2.049 57.019 54.840 0.217 0.000 0.766 171 L CB -0.621 41.578 42.059 0.233 0.000 0.890 171 L HN 0.926 nan 8.230 nan 0.000 0.435 172 A N -0.452 122.571 122.820 0.338 0.000 2.235 172 A HA 0.141 4.461 4.320 -0.000 0.000 0.208 172 A C 1.881 179.724 177.584 0.433 0.000 1.172 172 A CA 0.909 53.248 52.037 0.503 0.000 0.786 172 A CB -0.567 18.667 19.000 0.390 0.000 0.804 172 A HN 0.448 nan 8.150 nan 0.000 0.479 173 G N -1.528 107.377 108.800 0.176 0.000 3.337 173 G HA2 0.253 4.213 3.960 -0.000 0.000 0.246 173 G HA3 0.253 4.213 3.960 -0.000 0.000 0.246 173 G C 1.074 175.628 174.900 -0.577 0.000 1.131 173 G CA -0.000 45.046 45.100 -0.090 0.000 0.773 173 G HN 0.227 nan 8.290 nan 0.000 0.544 174 K N -0.461 119.752 120.400 -0.312 0.000 2.550 174 K HA 0.233 4.552 4.320 -0.000 0.000 0.205 174 K C 0.521 177.082 176.600 -0.065 0.000 1.429 174 K CA 0.449 56.554 56.287 -0.303 0.000 0.997 174 K CB 1.154 33.625 32.500 -0.049 0.000 1.328 174 K HN 0.322 nan 8.250 nan 0.000 0.546 175 V N -2.051 117.968 119.914 0.175 0.000 3.141 175 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 175 V C -1.003 175.256 176.094 0.276 0.000 1.157 175 V CA -1.288 61.137 62.300 0.208 0.000 1.041 175 V CB 1.765 33.603 31.823 0.025 0.000 1.071 175 V HN 0.025 nan 8.190 nan 0.000 0.441 176 A N 1.058 123.912 122.820 0.056 0.000 2.312 176 A HA 0.913 5.233 4.320 -0.000 0.000 0.328 176 A C -1.317 176.130 177.584 -0.227 0.000 1.158 176 A CA -0.490 51.557 52.037 0.018 0.000 0.821 176 A CB 0.697 19.673 19.000 -0.039 0.000 1.170 176 A HN 1.013 nan 8.150 nan 0.000 0.490 177 Y N 1.071 121.421 120.300 0.083 0.000 2.524 177 Y HA 0.528 5.077 4.550 -0.000 0.000 0.347 177 Y C -2.020 173.912 175.900 0.054 0.000 1.005 177 Y CA -1.862 56.281 58.100 0.071 0.000 1.025 177 Y CB 1.842 40.353 38.460 0.085 0.000 1.275 177 Y HN 0.584 nan 8.280 nan 0.000 0.460 178 P HA 0.216 nan 4.420 nan 0.000 0.274 178 P C -0.128 177.257 177.300 0.142 0.000 1.237 178 P CA -0.212 62.970 63.100 0.137 0.000 0.793 178 P CB 0.918 32.680 31.700 0.103 0.000 0.977 179 M N -1.690 117.982 119.600 0.120 0.000 3.019 179 M HA -0.140 4.340 4.480 -0.000 0.000 0.214 179 M C 0.241 176.598 176.300 0.096 0.000 0.577 179 M CA 1.103 56.462 55.300 0.100 0.000 0.816 179 M CB -2.978 29.667 32.600 0.074 0.000 2.911 179 M HN 0.395 nan 8.290 nan 0.000 0.302 180 V N -2.954 117.034 119.914 0.123 0.000 2.793 180 V HA 0.849 4.969 4.120 -0.000 0.000 0.361 180 V C 1.264 177.471 176.094 0.188 0.000 1.298 180 V CA 0.291 62.673 62.300 0.137 0.000 1.343 180 V CB -0.084 31.780 31.823 0.068 0.000 1.410 180 V HN 0.346 nan 8.190 nan 0.000 0.656 181 A N 1.668 124.571 122.820 0.138 0.000 1.855 181 A HA 0.173 4.492 4.320 -0.000 0.000 0.215 181 A C 2.413 180.010 177.584 0.021 0.000 1.191 181 A CA 2.335 54.397 52.037 0.042 0.000 0.613 181 A CB -0.748 18.228 19.000 -0.040 0.000 0.829 181 A HN 1.378 nan 8.150 nan 0.000 0.442 182 A N -1.552 121.313 122.820 0.076 0.000 1.908 182 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 182 A C 2.183 179.815 177.584 0.079 0.000 1.181 182 A CA 1.814 53.878 52.037 0.046 0.000 0.627 182 A CB -0.879 18.177 19.000 0.093 0.000 0.818 182 A HN 0.812 nan 8.150 nan 0.000 0.445 183 Y N 0.148 120.466 120.300 0.030 0.000 2.242 183 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 183 Y C 2.823 178.742 175.900 0.032 0.000 1.137 183 Y CA 1.694 59.809 58.100 0.024 0.000 1.181 183 Y CB -0.311 38.178 38.460 0.049 0.000 0.989 183 Y HN 0.287 nan 8.280 nan 0.000 0.527 184 S N -0.147 115.671 115.700 0.197 0.000 2.368 184 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 184 S C 2.251 176.868 174.600 0.028 0.000 1.029 184 S CA 0.982 59.281 58.200 0.165 0.000 0.988 184 S CB -0.753 62.545 63.200 0.164 0.000 0.838 184 S HN 0.659 nan 8.310 nan 0.000 0.462 185 A N 1.309 124.073 122.820 -0.092 0.000 1.892 185 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 185 A C 2.390 179.899 177.584 -0.126 0.000 1.188 185 A CA 2.454 54.405 52.037 -0.144 0.000 0.631 185 A CB -1.177 17.729 19.000 -0.157 0.000 0.822 185 A HN 0.733 nan 8.150 nan 0.000 0.447 186 S N -0.820 114.788 115.700 -0.153 0.000 2.387 186 S HA -0.096 4.373 4.470 -0.000 0.000 0.226 186 S C 1.839 176.295 174.600 -0.240 0.000 1.026 186 S CA 1.237 59.321 58.200 -0.194 0.000 0.972 186 S CB -0.168 62.922 63.200 -0.182 0.000 0.814 186 S HN 0.432 nan 8.310 nan 0.000 0.477 187 K N 0.815 121.054 120.400 -0.268 0.000 2.116 187 K HA 0.211 4.531 4.320 -0.000 0.000 0.203 187 K C 1.703 178.242 176.600 -0.102 0.000 1.052 187 K CA 0.731 56.864 56.287 -0.256 0.000 0.952 187 K CB -0.900 31.398 32.500 -0.338 0.000 0.729 187 K HN 0.487 nan 8.250 nan 0.000 0.446 188 F N 1.719 121.552 119.950 -0.195 0.000 2.095 188 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 188 F C 2.440 178.125 175.800 -0.191 0.000 1.104 188 F CA 1.365 59.278 58.000 -0.145 0.000 1.232 188 F CB -0.313 38.614 39.000 -0.122 0.000 0.987 188 F HN 0.040 nan 8.300 nan 0.000 0.475 189 A N 0.094 122.841 122.820 -0.122 0.000 1.940 189 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 189 A C 2.194 179.561 177.584 -0.362 0.000 1.176 189 A CA 1.406 53.171 52.037 -0.452 0.000 0.631 189 A CB -1.084 17.326 19.000 -0.983 0.000 0.814 189 A HN 0.417 nan 8.150 nan 0.000 0.446 190 L N -0.578 120.549 121.223 -0.161 0.000 2.043 190 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 190 L C 2.479 179.496 176.870 0.246 0.000 1.075 190 L CA 1.821 56.773 54.840 0.188 0.000 0.752 190 L CB -0.555 41.502 42.059 -0.003 0.000 0.891 190 L HN 0.441 nan 8.230 nan 0.000 0.432 191 D N -0.091 120.329 120.400 0.034 0.000 2.077 191 D HA -0.130 4.509 4.640 -0.000 0.000 0.196 191 D C 2.041 178.371 176.300 0.051 0.000 0.986 191 D CA 1.540 55.544 54.000 0.006 0.000 0.829 191 D CB -0.233 40.481 40.800 -0.143 0.000 0.983 191 D HN 0.205 nan 8.370 nan 0.000 0.453 192 G N -0.076 108.735 108.800 0.017 0.000 2.514 192 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.217 192 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.217 192 G C 1.717 176.636 174.900 0.032 0.000 1.198 192 G CA 0.951 46.057 45.100 0.011 0.000 0.780 192 G HN 0.368 nan 8.290 nan 0.000 0.565 193 F N 0.566 120.497 119.950 -0.031 0.000 2.046 193 F HA -0.003 4.524 4.527 -0.000 0.000 0.297 193 F C 2.389 178.097 175.800 -0.154 0.000 1.123 193 F CA 1.730 59.688 58.000 -0.069 0.000 1.199 193 F CB -0.236 38.794 39.000 0.048 0.000 0.972 193 F HN 0.114 nan 8.300 nan 0.000 0.474 194 F N -0.357 119.701 119.950 0.179 0.000 2.407 194 F HA -0.093 4.433 4.527 -0.000 0.000 0.299 194 F C 2.551 178.288 175.800 -0.104 0.000 1.097 194 F CA 1.146 59.167 58.000 0.035 0.000 1.422 194 F CB -0.807 38.276 39.000 0.138 0.000 1.067 194 F HN -0.115 nan 8.300 nan 0.000 0.539 195 S N -0.849 114.891 115.700 0.066 0.000 2.387 195 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 195 S C 2.263 176.799 174.600 -0.106 0.000 1.026 195 S CA 1.204 59.396 58.200 -0.013 0.000 0.972 195 S CB -0.281 62.915 63.200 -0.006 0.000 0.814 195 S HN 0.247 nan 8.310 nan 0.000 0.477 196 S N 2.057 117.649 115.700 -0.180 0.000 2.368 196 S HA -0.056 4.413 4.470 -0.000 0.000 0.225 196 S C 1.960 176.365 174.600 -0.325 0.000 1.030 196 S CA 1.418 59.473 58.200 -0.241 0.000 0.999 196 S CB -0.443 62.592 63.200 -0.275 0.000 0.844 196 S HN 0.742 nan 8.310 nan 0.000 0.459 197 I N -0.064 120.208 120.570 -0.496 0.000 2.761 197 I HA 0.093 4.263 4.170 -0.000 0.000 0.261 197 I C 2.226 177.974 176.117 -0.615 0.000 1.198 197 I CA 0.895 61.820 61.300 -0.626 0.000 1.482 197 I CB -0.207 37.273 38.000 -0.866 0.000 1.100 197 I HN 0.051 nan 8.210 nan 0.000 0.445 198 R N 1.919 122.203 120.500 -0.359 0.000 2.081 198 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 198 R C 2.137 178.380 176.300 -0.096 0.000 1.131 198 R CA 1.727 57.711 56.100 -0.194 0.000 0.960 198 R CB -0.104 30.160 30.300 -0.060 0.000 0.856 198 R HN 0.407 nan 8.270 nan 0.000 0.436 199 K N 0.051 120.393 120.400 -0.097 0.000 2.148 199 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 199 K C 1.931 178.515 176.600 -0.027 0.000 1.050 199 K CA 1.453 57.714 56.287 -0.044 0.000 0.942 199 K CB 0.076 32.546 32.500 -0.050 0.000 0.724 199 K HN 0.351 nan 8.250 nan 0.000 0.446 200 E N -0.271 119.887 120.200 -0.070 0.000 2.107 200 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 200 E C 1.599 178.302 176.600 0.170 0.000 0.982 200 E CA 0.862 57.265 56.400 0.006 0.000 0.809 200 E CB 0.007 29.680 29.700 -0.045 0.000 0.756 200 E HN 0.290 nan 8.360 nan 0.000 0.459 201 Y N 1.037 121.320 120.300 -0.027 0.000 2.352 201 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 201 Y C 2.790 178.689 175.900 -0.002 0.000 1.136 201 Y CA 0.951 59.045 58.100 -0.009 0.000 1.227 201 Y CB -0.870 37.593 38.460 0.005 0.000 0.991 201 Y HN 0.075 nan 8.280 nan 0.000 0.545 202 S N -0.040 115.756 115.700 0.160 0.000 2.345 202 S HA -0.133 4.337 4.470 -0.000 0.000 0.220 202 S C 2.109 176.747 174.600 0.063 0.000 1.031 202 S CA 1.512 59.767 58.200 0.093 0.000 0.996 202 S CB -1.281 61.959 63.200 0.066 0.000 0.882 202 S HN 0.236 nan 8.310 nan 0.000 0.445 203 V N 1.369 121.316 119.914 0.054 0.000 2.667 203 V HA 0.070 4.190 4.120 -0.000 0.000 0.252 203 V C 2.183 178.295 176.094 0.031 0.000 1.065 203 V CA 1.655 63.975 62.300 0.033 0.000 1.083 203 V CB -1.109 30.727 31.823 0.021 0.000 0.692 203 V HN 0.746 nan 8.190 nan 0.000 0.468 204 S N -0.830 114.896 115.700 0.044 0.000 2.572 204 S HA 0.293 4.763 4.470 -0.000 0.000 0.228 204 S C 1.019 175.622 174.600 0.007 0.000 0.963 204 S CA -0.113 58.102 58.200 0.024 0.000 0.939 204 S CB -0.389 62.830 63.200 0.031 0.000 0.804 204 S HN 0.620 nan 8.310 nan 0.000 0.480 205 R N -0.114 120.397 120.500 0.020 0.000 3.863 205 R HA -0.110 4.230 4.340 -0.000 0.000 0.313 205 R C -0.778 175.511 176.300 -0.018 0.000 1.202 205 R CA 0.717 56.822 56.100 0.008 0.000 0.852 205 R CB -2.529 27.772 30.300 0.000 0.000 1.292 205 R HN 0.456 nan 8.270 nan 0.000 0.519 206 V N 1.939 121.826 119.914 -0.045 0.000 2.450 206 V HA -0.040 4.080 4.120 -0.000 0.000 0.281 206 V C 1.250 177.306 176.094 -0.063 0.000 1.019 206 V CA 0.299 62.511 62.300 -0.147 0.000 1.062 206 V CB 1.022 32.571 31.823 -0.456 0.000 0.979 206 V HN 0.169 nan 8.190 nan 0.000 0.477 207 N N 4.982 123.649 118.700 -0.054 0.000 3.052 207 N HA 0.137 4.877 4.740 -0.000 0.000 0.302 207 N C -0.732 174.784 175.510 0.010 0.000 1.332 207 N CA 0.047 53.094 53.050 -0.004 0.000 1.129 207 N CB 0.227 38.711 38.487 -0.005 0.000 1.436 207 N HN 0.457 nan 8.380 nan 0.000 0.536 208 V N 1.232 121.167 119.914 0.036 0.000 2.350 208 V HA 0.301 4.421 4.120 -0.000 0.000 0.285 208 V C 0.333 176.530 176.094 0.173 0.000 1.014 208 V CA -0.971 61.383 62.300 0.090 0.000 0.831 208 V CB 1.029 32.896 31.823 0.074 0.000 1.000 208 V HN 0.442 nan 8.190 nan 0.000 0.433 209 S N 6.294 122.066 115.700 0.120 0.000 2.585 209 S HA 0.668 5.138 4.470 -0.000 0.000 0.273 209 S C -0.488 174.186 174.600 0.123 0.000 1.339 209 S CA -0.383 57.886 58.200 0.114 0.000 1.028 209 S CB 0.880 64.126 63.200 0.077 0.000 0.906 209 S HN 0.521 nan 8.310 nan 0.000 0.528 210 I N 1.823 122.455 120.570 0.103 0.000 2.478 210 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 210 I C -0.672 175.469 176.117 0.039 0.000 1.042 210 I CA -0.471 60.882 61.300 0.088 0.000 1.067 210 I CB 2.375 40.447 38.000 0.120 0.000 1.233 210 I HN 0.657 nan 8.210 nan 0.000 0.431 211 T N 6.731 121.286 114.554 0.002 0.000 2.786 211 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 211 T C -0.586 174.069 174.700 -0.075 0.000 0.992 211 T CA -0.420 61.662 62.100 -0.029 0.000 0.954 211 T CB 1.648 70.497 68.868 -0.032 0.000 0.934 211 T HN 0.214 nan 8.240 nan 0.000 0.440 212 L N 3.801 124.972 121.223 -0.087 0.000 2.282 212 L HA 0.594 4.934 4.340 -0.000 0.000 0.288 212 L C -0.714 176.047 176.870 -0.180 0.000 1.033 212 L CA -0.373 54.387 54.840 -0.133 0.000 0.807 212 L CB 0.334 42.321 42.059 -0.120 0.000 1.209 212 L HN 0.780 nan 8.230 nan 0.000 0.423 213 C N 4.102 123.298 119.300 -0.174 0.000 2.355 213 C HA 0.701 5.161 4.460 -0.000 0.000 0.332 213 C C -0.085 174.776 174.990 -0.214 0.000 1.255 213 C CA -1.023 57.882 59.018 -0.188 0.000 1.792 213 C CB 1.078 28.748 27.740 -0.115 0.000 2.300 213 C HN 0.556 nan 8.230 nan 0.000 0.515 214 V N 4.648 124.390 119.914 -0.286 0.000 2.349 214 V HA 0.404 4.524 4.120 -0.000 0.000 0.284 214 V C -0.303 175.767 176.094 -0.041 0.000 1.014 214 V CA -0.121 62.049 62.300 -0.218 0.000 0.826 214 V CB 0.985 32.557 31.823 -0.419 0.000 1.009 214 V HN 0.699 nan 8.190 nan 0.000 0.431 215 L N 4.283 125.521 121.223 0.025 0.000 2.317 215 L HA 0.743 5.083 4.340 -0.000 0.000 0.281 215 L C 1.073 177.994 176.870 0.085 0.000 1.024 215 L CA -0.356 54.540 54.840 0.094 0.000 0.810 215 L CB 1.620 43.735 42.059 0.094 0.000 1.240 215 L HN 0.678 nan 8.230 nan 0.000 0.427 216 G N 1.764 110.615 108.800 0.085 0.000 2.494 216 G HA2 0.300 4.260 3.960 -0.000 0.000 0.270 216 G HA3 0.300 4.260 3.960 -0.000 0.000 0.270 216 G C -0.480 174.436 174.900 0.027 0.000 1.423 216 G CA -0.718 44.410 45.100 0.047 0.000 1.055 216 G HN 0.420 nan 8.290 nan 0.000 0.536 217 L N 0.699 121.916 121.223 -0.009 0.000 2.615 217 L HA 0.197 4.537 4.340 -0.000 0.000 0.271 217 L C -0.271 176.612 176.870 0.020 0.000 1.183 217 L CA -0.105 54.715 54.840 -0.033 0.000 0.933 217 L CB -0.351 41.663 42.059 -0.074 0.000 1.199 217 L HN 0.113 nan 8.230 nan 0.000 0.487 218 I N 4.353 124.941 120.570 0.031 0.000 2.493 218 I HA 0.224 4.394 4.170 -0.000 0.000 0.298 218 I C 0.116 176.251 176.117 0.030 0.000 0.998 218 I CA -0.813 60.527 61.300 0.068 0.000 1.137 218 I CB 1.405 39.455 38.000 0.083 0.000 1.310 218 I HN 0.591 nan 8.210 nan 0.000 0.445 219 D N 2.817 123.242 120.400 0.042 0.000 2.885 219 D HA 0.022 4.662 4.640 -0.000 0.000 0.234 219 D C 0.503 176.815 176.300 0.020 0.000 1.129 219 D CA -0.374 53.641 54.000 0.025 0.000 0.991 219 D CB -0.550 40.271 40.800 0.036 0.000 1.137 219 D HN 0.568 nan 8.370 nan 0.000 0.459 220 T N -3.207 111.353 114.554 0.010 0.000 2.882 220 T HA 0.194 4.543 4.350 -0.000 0.000 0.287 220 T C 1.130 175.830 174.700 0.000 0.000 1.014 220 T CA -0.743 61.361 62.100 0.006 0.000 1.049 220 T CB 1.773 70.642 68.868 0.002 0.000 1.001 220 T HN 0.142 nan 8.240 nan 0.000 0.525 221 E N 0.694 120.895 120.200 0.002 0.000 2.085 221 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 221 E C 2.237 178.833 176.600 -0.007 0.000 0.994 221 E CA 1.631 58.031 56.400 0.000 0.000 0.801 221 E CB -0.492 29.209 29.700 0.003 0.000 0.743 221 E HN 0.753 nan 8.360 nan 0.000 0.453 222 T N 1.135 115.684 114.554 -0.008 0.000 2.665 222 T HA -0.248 4.101 4.350 -0.000 0.000 0.268 222 T C 1.995 176.676 174.700 -0.032 0.000 1.035 222 T CA 1.578 63.669 62.100 -0.015 0.000 1.151 222 T CB -0.312 68.550 68.868 -0.010 0.000 0.862 222 T HN 0.293 nan 8.240 nan 0.000 0.438 223 A N 1.912 124.710 122.820 -0.037 0.000 1.858 223 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 223 A C 2.355 179.903 177.584 -0.060 0.000 1.190 223 A CA 1.592 53.591 52.037 -0.063 0.000 0.617 223 A CB -0.582 18.381 19.000 -0.061 0.000 0.827 223 A HN 0.341 nan 8.150 nan 0.000 0.443 224 M N -0.266 119.313 119.600 -0.034 0.000 2.159 224 M HA -0.136 4.343 4.480 -0.000 0.000 0.263 224 M C 1.880 178.172 176.300 -0.014 0.000 1.063 224 M CA 1.643 56.930 55.300 -0.021 0.000 1.110 224 M CB -1.303 31.294 32.600 -0.004 0.000 1.374 224 M HN 0.382 nan 8.290 nan 0.000 0.411 225 K N 0.564 120.955 120.400 -0.014 0.000 2.063 225 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 225 K C 2.175 178.765 176.600 -0.015 0.000 1.048 225 K CA 1.750 58.031 56.287 -0.011 0.000 0.928 225 K CB -0.338 32.156 32.500 -0.011 0.000 0.713 225 K HN 0.350 nan 8.250 nan 0.000 0.442 226 A N 0.730 123.530 122.820 -0.033 0.000 1.929 226 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 226 A C 2.058 179.623 177.584 -0.031 0.000 1.176 226 A CA 1.567 53.577 52.037 -0.044 0.000 0.628 226 A CB -0.340 18.612 19.000 -0.079 0.000 0.816 226 A HN 0.198 nan 8.150 nan 0.000 0.444 227 V N -2.834 117.054 119.914 -0.043 0.000 3.514 227 V HA 0.163 4.283 4.120 -0.000 0.000 0.301 227 V C 1.718 177.873 176.094 0.103 0.000 1.346 227 V CA 0.944 63.248 62.300 0.007 0.000 1.156 227 V CB -0.631 31.050 31.823 -0.237 0.000 1.029 227 V HN 0.386 nan 8.190 nan 0.000 0.428 228 S N 2.317 118.048 115.700 0.051 0.000 2.359 228 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 228 S C 2.033 176.668 174.600 0.059 0.000 1.039 228 S CA 2.491 60.720 58.200 0.049 0.000 1.042 228 S CB -0.885 62.330 63.200 0.025 0.000 0.915 228 S HN 0.835 nan 8.310 nan 0.000 0.439 229 G N 2.839 111.670 108.800 0.052 0.000 2.639 229 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.216 229 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.216 229 G C 0.802 175.719 174.900 0.028 0.000 1.267 229 G CA 1.110 46.232 45.100 0.036 0.000 0.801 229 G HN 0.778 nan 8.290 nan 0.000 0.592 230 I N -0.528 120.062 120.570 0.034 0.000 2.938 230 I HA 0.412 4.582 4.170 -0.000 0.000 0.285 230 I C -0.477 175.546 176.117 -0.157 0.000 1.182 230 I CA -0.876 60.368 61.300 -0.094 0.000 1.388 230 I CB 1.012 38.891 38.000 -0.202 0.000 1.390 230 I HN -0.061 nan 8.210 nan 0.000 0.600 231 V N 5.252 125.015 119.914 -0.252 0.000 2.350 231 V HA 0.392 4.512 4.120 -0.000 0.000 0.276 231 V C 0.257 176.172 176.094 -0.297 0.000 1.028 231 V CA -0.418 61.789 62.300 -0.155 0.000 0.860 231 V CB 0.270 32.051 31.823 -0.069 0.000 0.990 231 V HN 0.716 nan 8.190 nan 0.000 0.453 232 H N 2.908 121.986 119.070 0.012 0.000 3.065 232 H HA 0.541 5.097 4.556 -0.000 0.000 0.279 232 H C -0.189 175.151 175.328 0.020 0.000 1.594 232 H CA -1.126 54.932 56.048 0.017 0.000 1.547 232 H CB 1.093 30.863 29.762 0.014 0.000 1.771 232 H HN 0.469 nan 8.280 nan 0.000 0.871 233 M N 1.208 120.917 119.600 0.181 0.000 2.226 233 M HA 0.024 4.504 4.480 -0.000 0.000 0.324 233 M C 0.319 176.674 176.300 0.092 0.000 1.112 233 M CA 0.206 55.570 55.300 0.107 0.000 1.176 233 M CB 0.295 32.950 32.600 0.092 0.000 1.430 233 M HN 0.467 nan 8.290 nan 0.000 0.462 234 Q N 1.753 121.593 119.800 0.066 0.000 2.368 234 Q HA 0.195 4.534 4.340 -0.000 0.000 0.331 234 Q C -0.862 175.163 176.000 0.042 0.000 1.086 234 Q CA 0.193 56.028 55.803 0.052 0.000 1.031 234 Q CB 0.343 29.107 28.738 0.043 0.000 1.125 234 Q HN 0.788 nan 8.270 nan 0.000 0.389 235 A N 2.973 125.815 122.820 0.037 0.000 2.351 235 A HA 0.623 4.943 4.320 -0.000 0.000 0.257 235 A C -0.503 177.110 177.584 0.048 0.000 1.087 235 A CA 0.144 52.198 52.037 0.029 0.000 0.798 235 A CB 0.784 19.795 19.000 0.018 0.000 1.033 235 A HN 0.844 nan 8.150 nan 0.000 0.488 236 A N 2.107 124.970 122.820 0.073 0.000 2.306 236 A HA 0.761 5.081 4.320 -0.000 0.000 0.330 236 A C -2.592 175.085 177.584 0.156 0.000 1.146 236 A CA -2.026 50.088 52.037 0.128 0.000 0.827 236 A CB 0.355 19.463 19.000 0.180 0.000 1.178 236 A HN 0.638 nan 8.150 nan 0.000 0.490 237 P HA 0.004 nan 4.420 nan 0.000 0.261 237 P C 0.367 177.727 177.300 0.100 0.000 1.203 237 P CA 0.045 63.216 63.100 0.117 0.000 0.767 237 P CB 0.573 32.342 31.700 0.115 0.000 0.785 238 K N 3.352 123.794 120.400 0.069 0.000 2.281 238 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 238 K C 0.602 177.219 176.600 0.029 0.000 1.046 238 K CA 1.609 57.916 56.287 0.035 0.000 0.938 238 K CB -0.236 32.283 32.500 0.032 0.000 0.737 238 K HN 0.261 nan 8.250 nan 0.000 0.458 239 E N 1.614 121.858 120.200 0.074 0.000 2.076 239 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 239 E C 1.989 178.676 176.600 0.144 0.000 0.979 239 E CA 1.083 57.583 56.400 0.166 0.000 0.807 239 E CB -0.092 29.707 29.700 0.166 0.000 0.761 239 E HN 0.509 nan 8.360 nan 0.000 0.454 240 E N 0.397 120.615 120.200 0.030 0.000 2.031 240 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 240 E C 1.998 178.350 176.600 -0.414 0.000 0.994 240 E CA 1.326 57.666 56.400 -0.099 0.000 0.800 240 E CB -0.197 29.521 29.700 0.031 0.000 0.752 240 E HN 0.352 nan 8.360 nan 0.000 0.447 241 C N 0.504 119.468 119.300 -0.559 0.000 2.401 241 C HA -0.147 4.313 4.460 -0.000 0.000 0.276 241 C C 2.863 177.561 174.990 -0.487 0.000 1.233 241 C CA 1.560 60.043 59.018 -0.892 0.000 1.753 241 C CB -1.175 26.310 27.740 -0.426 0.000 2.029 241 C HN 0.586 nan 8.230 nan 0.000 0.478 242 A N -0.355 122.307 122.820 -0.263 0.000 1.930 242 A HA -0.032 4.287 4.320 -0.000 0.000 0.217 242 A C 2.056 179.466 177.584 -0.291 0.000 1.175 242 A CA 1.688 53.621 52.037 -0.172 0.000 0.627 242 A CB -0.719 18.285 19.000 0.008 0.000 0.815 242 A HN 0.634 nan 8.150 nan 0.000 0.443 243 L N -0.174 120.759 121.223 -0.483 0.000 2.056 243 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 243 L C 2.145 178.732 176.870 -0.472 0.000 1.078 243 L CA 2.077 56.527 54.840 -0.650 0.000 0.749 243 L CB -0.581 40.999 42.059 -0.798 0.000 0.901 243 L HN 0.330 nan 8.230 nan 0.000 0.433 244 E N -0.023 119.925 120.200 -0.419 0.000 2.118 244 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 244 E C 2.324 178.761 176.600 -0.272 0.000 0.992 244 E CA 1.702 57.902 56.400 -0.332 0.000 0.804 244 E CB -0.360 29.158 29.700 -0.303 0.000 0.741 244 E HN 0.593 nan 8.360 nan 0.000 0.458 245 I N 0.819 121.234 120.570 -0.259 0.000 2.179 245 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 245 I C 2.403 178.415 176.117 -0.174 0.000 1.088 245 I CA 1.030 62.222 61.300 -0.180 0.000 1.357 245 I CB -0.255 37.657 38.000 -0.146 0.000 1.051 245 I HN 0.035 nan 8.210 nan 0.000 0.409 246 I N 0.304 120.746 120.570 -0.213 0.000 2.202 246 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 246 I C 2.515 178.480 176.117 -0.253 0.000 1.091 246 I CA 1.327 62.521 61.300 -0.177 0.000 1.368 246 I CB -0.471 37.439 38.000 -0.150 0.000 1.058 246 I HN 0.135 nan 8.210 nan 0.000 0.410 247 K N 1.036 121.129 120.400 -0.512 0.000 1.987 247 K HA -0.187 4.133 4.320 -0.000 0.000 0.216 247 K C 2.219 178.668 176.600 -0.252 0.000 1.051 247 K CA 1.885 57.748 56.287 -0.707 0.000 0.942 247 K CB -0.837 31.192 32.500 -0.785 0.000 0.722 247 K HN 0.452 nan 8.250 nan 0.000 0.444 248 G N 0.648 109.340 108.800 -0.181 0.000 2.469 248 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 248 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 248 G C 1.574 176.450 174.900 -0.039 0.000 1.150 248 G CA 1.283 46.336 45.100 -0.078 0.000 0.763 248 G HN 0.464 nan 8.290 nan 0.000 0.561 249 G N 0.959 109.727 108.800 -0.052 0.000 2.418 249 G HA2 0.062 4.022 3.960 -0.000 0.000 0.217 249 G HA3 0.062 4.022 3.960 -0.000 0.000 0.217 249 G C 2.049 176.966 174.900 0.028 0.000 1.158 249 G CA 1.521 46.612 45.100 -0.013 0.000 0.771 249 G HN 0.664 nan 8.290 nan 0.000 0.545 250 A N 0.739 123.590 122.820 0.052 0.000 1.873 250 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 250 A C 2.269 179.924 177.584 0.118 0.000 1.186 250 A CA 1.085 53.200 52.037 0.130 0.000 0.616 250 A CB -0.425 18.759 19.000 0.307 0.000 0.823 250 A HN 0.335 nan 8.150 nan 0.000 0.442 251 L N -1.559 119.731 121.223 0.112 0.000 2.622 251 L HA 0.023 4.363 4.340 -0.000 0.000 0.233 251 L C 0.723 177.630 176.870 0.061 0.000 1.156 251 L CA 0.349 55.245 54.840 0.093 0.000 0.866 251 L CB -0.383 41.730 42.059 0.090 0.000 0.980 251 L HN 0.413 nan 8.230 nan 0.000 0.448 252 R N -0.212 120.320 120.500 0.052 0.000 3.770 252 R HA -0.182 4.157 4.340 -0.000 0.000 0.305 252 R C 0.034 176.359 176.300 0.042 0.000 1.184 252 R CA 0.358 56.486 56.100 0.047 0.000 0.823 252 R CB -1.831 28.500 30.300 0.051 0.000 1.285 252 R HN 0.543 nan 8.270 nan 0.000 0.499 253 Q N 0.430 120.250 119.800 0.034 0.000 2.474 253 Q HA -0.010 4.330 4.340 -0.000 0.000 0.256 253 Q C 1.044 177.062 176.000 0.030 0.000 1.048 253 Q CA 0.171 55.994 55.803 0.034 0.000 0.922 253 Q CB 0.475 29.231 28.738 0.029 0.000 1.288 253 Q HN 0.275 nan 8.270 nan 0.000 0.484 254 E N 0.777 121.001 120.200 0.039 0.000 2.170 254 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 254 E C -0.302 176.306 176.600 0.013 0.000 0.981 254 E CA 0.833 57.254 56.400 0.035 0.000 0.830 254 E CB 0.414 30.143 29.700 0.048 0.000 0.775 254 E HN 0.494 nan 8.360 nan 0.000 0.470 255 E N 0.343 120.556 120.200 0.022 0.000 2.343 255 E HA 0.369 4.718 4.350 -0.000 0.000 0.278 255 E C -1.440 175.154 176.600 -0.010 0.000 0.910 255 E CA -0.423 55.959 56.400 -0.031 0.000 0.757 255 E CB 3.096 32.813 29.700 0.028 0.000 1.218 255 E HN -0.181 nan 8.360 nan 0.000 0.435 256 V N 2.793 122.635 119.914 -0.121 0.000 2.540 256 V HA 0.371 4.491 4.120 -0.000 0.000 0.302 256 V C -1.361 174.649 176.094 -0.140 0.000 1.035 256 V CA -0.729 61.548 62.300 -0.038 0.000 0.873 256 V CB 0.902 32.694 31.823 -0.051 0.000 0.992 256 V HN 0.565 nan 8.190 nan 0.000 0.428 257 Y N 4.277 124.601 120.300 0.039 0.000 2.328 257 Y HA 0.602 5.152 4.550 -0.000 0.000 0.337 257 Y C -0.635 175.326 175.900 0.103 0.000 0.966 257 Y CA -0.639 57.492 58.100 0.051 0.000 1.136 257 Y CB 1.658 40.128 38.460 0.018 0.000 1.170 257 Y HN 0.650 nan 8.280 nan 0.000 0.470 258 Y N 3.836 124.188 120.300 0.087 0.000 2.354 258 Y HA 0.478 5.028 4.550 -0.000 0.000 0.330 258 Y C -1.319 174.610 175.900 0.049 0.000 1.011 258 Y CA -0.746 57.382 58.100 0.046 0.000 1.099 258 Y CB 1.136 39.596 38.460 0.000 0.000 1.179 258 Y HN 0.724 nan 8.280 nan 0.000 0.442 259 D N 2.174 122.204 120.400 -0.617 0.000 2.609 259 D HA 0.127 4.767 4.640 -0.000 0.000 0.239 259 D C 0.089 176.054 176.300 -0.557 0.000 1.229 259 D CA 0.018 53.774 54.000 -0.406 0.000 0.808 259 D CB 2.433 43.159 40.800 -0.124 0.000 1.448 259 D HN 0.562 nan 8.370 nan 0.000 0.433 260 S N 0.473 115.994 115.700 -0.298 0.000 2.507 260 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 260 S C 0.864 175.386 174.600 -0.129 0.000 0.988 260 S CA 0.263 58.345 58.200 -0.197 0.000 0.944 260 S CB 0.055 63.217 63.200 -0.063 0.000 0.762 260 S HN 0.251 nan 8.310 nan 0.000 0.526 261 S N 0.059 115.701 115.700 -0.098 0.000 2.454 261 S HA 0.578 5.047 4.470 -0.000 0.000 0.306 261 S C 0.690 175.233 174.600 -0.096 0.000 1.100 261 S CA -0.869 57.307 58.200 -0.041 0.000 1.087 261 S CB 0.856 64.112 63.200 0.094 0.000 1.019 261 S HN 0.395 nan 8.310 nan 0.000 0.480 262 L N 3.599 124.704 121.223 -0.197 0.000 2.201 262 L HA -0.047 4.292 4.340 -0.000 0.000 0.212 262 L C 1.507 178.238 176.870 -0.231 0.000 1.105 262 L CA 1.114 55.795 54.840 -0.266 0.000 0.775 262 L CB -0.277 41.553 42.059 -0.382 0.000 0.913 262 L HN 0.761 nan 8.230 nan 0.000 0.440 263 W N -0.001 121.277 121.300 -0.036 0.000 2.374 263 W HA -0.174 4.486 4.660 -0.000 0.000 0.288 263 W C 2.564 179.068 176.519 -0.025 0.000 1.218 263 W CA 0.946 58.275 57.345 -0.028 0.000 1.245 263 W CB -0.534 28.916 29.460 -0.017 0.000 1.126 263 W HN 0.014 nan 8.180 nan 0.000 0.545 264 T N -0.757 113.908 114.554 0.184 0.000 2.812 264 T HA -0.184 4.166 4.350 -0.000 0.000 0.264 264 T C 1.886 176.631 174.700 0.075 0.000 1.042 264 T CA 2.045 64.221 62.100 0.126 0.000 1.140 264 T CB -0.675 68.251 68.868 0.097 0.000 0.870 264 T HN 0.261 nan 8.240 nan 0.000 0.445 265 T N 0.645 115.210 114.554 0.019 0.000 2.995 265 T HA 0.163 4.513 4.350 -0.000 0.000 0.269 265 T C 1.932 176.547 174.700 -0.142 0.000 1.091 265 T CA 0.285 62.352 62.100 -0.055 0.000 1.128 265 T CB -0.363 68.482 68.868 -0.037 0.000 0.891 265 T HN 0.191 nan 8.240 nan 0.000 0.492 266 L N -0.230 120.959 121.223 -0.056 0.000 2.072 266 L HA 0.189 4.529 4.340 -0.000 0.000 0.205 266 L C 2.382 179.251 176.870 -0.001 0.000 1.079 266 L CA 1.188 56.007 54.840 -0.034 0.000 0.752 266 L CB -0.292 41.801 42.059 0.056 0.000 0.906 266 L HN 0.301 nan 8.230 nan 0.000 0.436 267 L N -0.711 120.546 121.223 0.057 0.000 2.291 267 L HA -0.160 4.180 4.340 -0.000 0.000 0.214 267 L C 2.176 179.057 176.870 0.018 0.000 1.120 267 L CA 0.860 55.730 54.840 0.050 0.000 0.799 267 L CB -0.118 41.987 42.059 0.076 0.000 0.925 267 L HN 0.211 nan 8.230 nan 0.000 0.446 268 I N -1.215 119.354 120.570 -0.003 0.000 3.030 268 I HA -0.008 4.162 4.170 -0.000 0.000 0.270 268 I C 1.058 177.152 176.117 -0.039 0.000 1.211 268 I CA 0.122 61.434 61.300 0.020 0.000 1.479 268 I CB -0.026 38.046 38.000 0.119 0.000 1.105 268 I HN 0.021 nan 8.210 nan 0.000 0.447 269 R N 2.152 122.551 120.500 -0.167 0.000 2.583 269 R HA -0.082 4.258 4.340 -0.000 0.000 0.274 269 R C -0.050 176.218 176.300 -0.053 0.000 0.998 269 R CA 0.348 56.349 56.100 -0.166 0.000 1.081 269 R CB -0.705 29.477 30.300 -0.195 0.000 0.940 269 R HN 0.375 nan 8.270 nan 0.000 0.413 270 N N 3.843 122.531 118.700 -0.020 0.000 2.800 270 N HA 0.179 4.919 4.740 -0.000 0.000 0.240 270 N C -1.874 173.638 175.510 0.003 0.000 1.096 270 N CA -1.685 51.366 53.050 0.002 0.000 0.877 270 N CB 1.028 39.528 38.487 0.020 0.000 1.138 270 N HN 0.164 nan 8.380 nan 0.000 0.509 271 P HA -0.074 nan 4.420 nan 0.000 0.218 271 P C 1.164 178.470 177.300 0.010 0.000 1.149 271 P CA 0.850 63.947 63.100 -0.006 0.000 0.817 271 P CB 0.375 32.066 31.700 -0.016 0.000 0.785 272 S N -0.129 115.581 115.700 0.017 0.000 2.359 272 S HA -0.245 4.225 4.470 -0.000 0.000 0.223 272 S C 2.060 176.688 174.600 0.046 0.000 1.039 272 S CA 1.708 59.926 58.200 0.030 0.000 1.042 272 S CB -0.722 62.495 63.200 0.029 0.000 0.915 272 S HN 0.219 nan 8.310 nan 0.000 0.439 273 R N 1.389 121.915 120.500 0.043 0.000 2.081 273 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 273 R C 2.116 178.457 176.300 0.068 0.000 1.131 273 R CA 1.555 57.687 56.100 0.053 0.000 0.960 273 R CB -0.187 30.137 30.300 0.040 0.000 0.856 273 R HN 0.285 nan 8.270 nan 0.000 0.436 274 K N 0.215 120.649 120.400 0.057 0.000 2.032 274 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 274 K C 2.141 178.801 176.600 0.100 0.000 1.048 274 K CA 1.935 58.262 56.287 0.067 0.000 0.927 274 K CB -0.225 32.295 32.500 0.034 0.000 0.712 274 K HN 0.239 nan 8.250 nan 0.000 0.441 275 I N 0.813 121.429 120.570 0.076 0.000 2.226 275 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 275 I C 2.259 178.484 176.117 0.181 0.000 1.100 275 I CA 0.663 62.026 61.300 0.106 0.000 1.374 275 I CB -0.134 37.896 38.000 0.051 0.000 1.057 275 I HN 0.101 nan 8.210 nan 0.000 0.413 276 L N 0.612 121.922 121.223 0.145 0.000 2.131 276 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 276 L C 2.239 179.247 176.870 0.230 0.000 1.092 276 L CA 1.885 56.829 54.840 0.173 0.000 0.759 276 L CB -0.554 41.598 42.059 0.154 0.000 0.903 276 L HN 0.224 nan 8.230 nan 0.000 0.435 277 E N -1.725 118.593 120.200 0.197 0.000 2.230 277 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 277 E C 1.917 178.632 176.600 0.193 0.000 0.987 277 E CA 0.846 57.354 56.400 0.180 0.000 0.841 277 E CB -0.181 29.589 29.700 0.117 0.000 0.783 277 E HN 0.514 nan 8.360 nan 0.000 0.481 278 F N 1.685 121.674 119.950 0.065 0.000 2.113 278 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 278 F C 1.841 177.663 175.800 0.038 0.000 1.103 278 F CA 1.245 59.272 58.000 0.044 0.000 1.248 278 F CB -0.126 38.890 39.000 0.028 0.000 0.999 278 F HN -0.101 nan 8.300 nan 0.000 0.475 279 L N -0.989 120.296 121.223 0.104 0.000 1.989 279 L HA -0.292 4.048 4.340 -0.000 0.000 0.211 279 L C 2.410 179.191 176.870 -0.148 0.000 1.071 279 L CA 1.711 56.511 54.840 -0.068 0.000 0.749 279 L CB -1.130 40.921 42.059 -0.014 0.000 0.890 279 L HN 0.151 nan 8.230 nan 0.000 0.431 280 Y N 0.258 120.525 120.300 -0.055 0.000 2.333 280 Y HA -0.230 4.319 4.550 -0.000 0.000 0.290 280 Y C 2.914 178.757 175.900 -0.095 0.000 1.144 280 Y CA 1.612 59.676 58.100 -0.059 0.000 1.228 280 Y CB -0.170 38.273 38.460 -0.029 0.000 0.985 280 Y HN 0.297 nan 8.280 nan 0.000 0.542 281 S N -2.720 112.974 115.700 -0.010 0.000 2.535 281 S HA 0.039 4.509 4.470 -0.000 0.000 0.214 281 S C 0.868 175.364 174.600 -0.172 0.000 0.980 281 S CA 0.058 58.219 58.200 -0.064 0.000 0.907 281 S CB -0.324 62.851 63.200 -0.041 0.000 0.790 281 S HN 0.126 nan 8.310 nan 0.000 0.510 282 T N 2.665 117.040 114.554 -0.299 0.000 4.098 282 T HA 0.585 4.935 4.350 -0.000 0.000 0.291 282 T C -0.241 174.352 174.700 -0.177 0.000 1.440 282 T CA 0.038 61.958 62.100 -0.300 0.000 1.164 282 T CB -0.593 67.992 68.868 -0.472 0.000 1.313 282 T HN 0.496 nan 8.240 nan 0.000 0.951 283 S N 0.000 115.632 115.700 -0.113 0.000 2.498 283 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 283 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 283 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517