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 1w22_1_B DATA FIRST_RESID 15 DATA SEQUENCE VPVYIYSPEY VSMCDSLAKI PKRASMVHSL IEAYALHKQM RIVKPKVASM DATA SEQUENCE EEMATFHTDA YLQHLQKVSQ EXXXXXXXXX XYGLGYDCPA TEGIFDYAAA DATA SEQUENCE IGGATITAAQ CLIDGMCKVA INWSGGWHHA KKDEASGFCY LNDAVLGILR DATA SEQUENCE LRRKFERILY VDLDLHHGDG VEDAFSFTSK VMTVSLHKFS PGFFPGTGDV DATA SEQUENCE SDVGLGKGRY YSVNVPIQDG IQDEKYYQIC ESVLKEVYQA FNPKAVVLQL DATA SEQUENCE GADTIAGDPM CSFNMTPVGI GKCLKYILQW QLATLILGGG GYNLANTARC DATA SEQUENCE WTYLTGVILG KTLSSEIPDH EFFTAYGPDY VLEITPSCRP DRNEPHRIQQ DATA SEQUENCE ILNYIKGNLK H 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.099 176.094 0.008 0.000 1.182 15 V CA 0.000 62.304 62.300 0.006 0.000 1.235 15 V CB 0.000 31.829 31.823 0.010 0.000 1.184 16 P HA 0.235 nan 4.420 nan 0.000 0.269 16 P C -1.088 176.230 177.300 0.030 0.000 1.209 16 P CA 0.035 63.137 63.100 0.003 0.000 0.776 16 P CB 0.558 32.252 31.700 -0.009 0.000 0.876 17 V N 3.978 123.907 119.914 0.025 0.000 2.370 17 V HA 0.150 4.273 4.120 0.005 0.000 0.279 17 V C -0.612 175.538 176.094 0.093 0.000 1.029 17 V CA -0.360 61.969 62.300 0.050 0.000 0.870 17 V CB 0.478 32.307 31.823 0.010 0.000 0.984 17 V HN 0.394 nan 8.190 nan 0.000 0.451 18 Y N 6.502 126.804 120.300 0.003 0.000 2.504 18 Y HA 0.468 5.021 4.550 0.005 0.000 0.339 18 Y C 0.140 176.082 175.900 0.071 0.000 0.974 18 Y CA -1.597 56.519 58.100 0.026 0.000 1.232 18 Y CB 0.538 39.057 38.460 0.099 0.000 1.108 18 Y HN 0.445 nan 8.280 nan 0.000 0.509 19 I N 8.095 128.522 120.570 -0.238 0.000 2.664 19 I HA -0.032 4.140 4.170 0.005 0.000 0.284 19 I C -0.449 175.467 176.117 -0.335 0.000 1.154 19 I CA 0.547 61.692 61.300 -0.258 0.000 1.402 19 I CB -1.265 36.593 38.000 -0.236 0.000 1.395 19 I HN 0.696 nan 8.210 nan 0.000 0.545 20 Y N 5.663 125.759 120.300 -0.341 0.000 2.620 20 Y HA 0.522 5.075 4.550 0.005 0.000 0.331 20 Y C -1.109 174.734 175.900 -0.095 0.000 1.173 20 Y CA -1.094 56.855 58.100 -0.252 0.000 1.076 20 Y CB 1.571 39.779 38.460 -0.421 0.000 1.336 20 Y HN 0.598 nan 8.280 nan 0.000 0.459 21 S N 4.624 119.399 115.700 -1.543 0.000 2.604 21 S HA 0.363 4.836 4.470 0.005 0.000 0.296 21 S C -3.023 171.005 174.600 -0.954 0.000 1.097 21 S CA -0.804 56.708 58.200 -1.146 0.000 0.883 21 S CB 2.165 65.112 63.200 -0.422 0.000 1.081 21 S HN 0.398 nan 8.310 nan 0.000 0.448 22 P HA -0.107 nan 4.420 nan 0.000 0.218 22 P C 0.851 178.134 177.300 -0.028 0.000 1.148 22 P CA 1.521 64.570 63.100 -0.085 0.000 0.822 22 P CB 0.005 31.752 31.700 0.079 0.000 0.784 23 E N -0.943 119.227 120.200 -0.050 0.000 2.106 23 E HA -0.191 4.162 4.350 0.005 0.000 0.192 23 E C 2.142 178.775 176.600 0.054 0.000 0.984 23 E CA 0.961 57.366 56.400 0.008 0.000 0.806 23 E CB -1.219 28.479 29.700 -0.003 0.000 0.750 23 E HN 0.297 nan 8.360 nan 0.000 0.458 24 Y N 0.995 121.219 120.300 -0.126 0.000 2.133 24 Y HA -0.174 4.379 4.550 0.004 0.000 0.287 24 Y C 2.166 178.057 175.900 -0.015 0.000 1.134 24 Y CA 0.968 59.013 58.100 -0.093 0.000 1.133 24 Y CB -0.638 37.728 38.460 -0.157 0.000 0.987 24 Y HN -0.134 nan 8.280 nan 0.000 0.502 25 V N -0.435 119.426 119.914 -0.088 0.000 2.324 25 V HA -0.335 3.788 4.120 0.005 0.000 0.250 25 V C 2.726 178.817 176.094 -0.005 0.000 1.060 25 V CA 2.288 64.549 62.300 -0.065 0.000 1.042 25 V CB -1.096 30.824 31.823 0.161 0.000 0.650 25 V HN 0.553 nan 8.190 nan 0.000 0.450 26 S N -0.972 114.750 115.700 0.038 0.000 2.355 26 S HA -0.250 4.223 4.470 0.005 0.000 0.222 26 S C 1.962 176.591 174.600 0.048 0.000 1.031 26 S CA 2.160 60.398 58.200 0.063 0.000 0.993 26 S CB -0.283 62.958 63.200 0.069 0.000 0.859 26 S HN 0.500 nan 8.310 nan 0.000 0.453 27 M N 0.975 120.594 119.600 0.032 0.000 2.159 27 M HA -0.021 4.461 4.480 0.005 0.000 0.263 27 M C 2.059 178.413 176.300 0.091 0.000 1.063 27 M CA 1.615 56.952 55.300 0.062 0.000 1.110 27 M CB -0.897 31.747 32.600 0.073 0.000 1.374 27 M HN 0.467 nan 8.290 nan 0.000 0.411 28 C N 0.448 119.732 119.300 -0.028 0.000 2.446 28 C HA -0.043 4.420 4.460 0.005 0.000 0.279 28 C C 2.017 177.092 174.990 0.142 0.000 1.366 28 C CA 0.634 59.686 59.018 0.057 0.000 1.763 28 C CB -1.212 26.427 27.740 -0.169 0.000 1.929 28 C HN 0.533 nan 8.230 nan 0.000 0.509 29 D N 1.112 121.565 120.400 0.088 0.000 2.312 29 D HA -0.059 4.584 4.640 0.005 0.000 0.211 29 D C 2.091 178.429 176.300 0.064 0.000 0.964 29 D CA 1.209 55.262 54.000 0.088 0.000 0.877 29 D CB -0.247 40.608 40.800 0.092 0.000 0.924 29 D HN 0.613 nan 8.370 nan 0.000 0.515 30 S N -0.088 115.648 115.700 0.061 0.000 2.607 30 S HA -0.015 4.458 4.470 0.005 0.000 0.224 30 S C 0.820 175.386 174.600 -0.055 0.000 0.969 30 S CA -0.403 57.806 58.200 0.014 0.000 0.927 30 S CB -0.152 63.062 63.200 0.023 0.000 0.772 30 S HN 0.040 nan 8.310 nan 0.000 0.533 31 L N 2.579 123.762 121.223 -0.067 0.000 2.407 31 L HA 0.521 4.864 4.340 0.005 0.000 0.282 31 L C 1.334 178.115 176.870 -0.148 0.000 1.110 31 L CA -0.232 54.484 54.840 -0.208 0.000 0.863 31 L CB -0.185 41.733 42.059 -0.235 0.000 1.207 31 L HN 0.219 nan 8.230 nan 0.000 0.454 32 A N 4.584 127.298 122.820 -0.177 0.000 1.915 32 A HA -0.255 4.067 4.320 0.005 0.000 0.220 32 A C 2.029 179.519 177.584 -0.156 0.000 1.198 32 A CA 1.946 53.894 52.037 -0.147 0.000 0.647 32 A CB -0.396 18.509 19.000 -0.160 0.000 0.825 32 A HN 0.739 nan 8.150 nan 0.000 0.456 33 K N -1.300 118.942 120.400 -0.264 0.000 2.504 33 K HA 0.225 4.548 4.320 0.005 0.000 0.195 33 K C 0.500 177.083 176.600 -0.029 0.000 1.036 33 K CA 0.616 56.727 56.287 -0.294 0.000 0.984 33 K CB 0.050 32.011 32.500 -0.898 0.000 0.788 33 K HN 0.581 nan 8.250 nan 0.000 0.488 34 I N 0.731 121.307 120.570 0.010 0.000 2.860 34 I HA 0.160 4.333 4.170 0.005 0.000 0.297 34 I C -2.939 173.221 176.117 0.072 0.000 1.625 34 I CA -1.717 59.655 61.300 0.120 0.000 0.773 34 I CB 1.179 39.330 38.000 0.251 0.000 1.973 34 I HN -0.146 nan 8.210 nan 0.000 0.588 35 P HA 0.186 nan 4.420 nan 0.000 0.276 35 P C -0.232 177.074 177.300 0.011 0.000 1.243 35 P CA 0.524 63.636 63.100 0.020 0.000 0.768 35 P CB 1.067 32.770 31.700 0.004 0.000 0.856 36 K N 0.652 121.067 120.400 0.026 0.000 3.587 36 K HA -0.232 4.091 4.320 0.005 0.000 0.294 36 K C 1.621 178.193 176.600 -0.047 0.000 1.279 36 K CA 1.128 57.412 56.287 -0.005 0.000 1.004 36 K CB -1.374 31.087 32.500 -0.064 0.000 1.276 36 K HN 0.374 nan 8.250 nan 0.000 0.459 37 R N 1.265 121.763 120.500 -0.003 0.000 2.103 37 R HA -0.170 4.173 4.340 0.005 0.000 0.242 37 R C 2.275 178.632 176.300 0.096 0.000 1.142 37 R CA 1.925 58.029 56.100 0.007 0.000 0.960 37 R CB -0.241 30.095 30.300 0.059 0.000 0.858 37 R HN 0.410 nan 8.270 nan 0.000 0.439 38 A N -0.046 122.867 122.820 0.155 0.000 1.883 38 A HA -0.194 4.129 4.320 0.005 0.000 0.217 38 A C 2.246 179.981 177.584 0.253 0.000 1.186 38 A CA 2.109 54.271 52.037 0.208 0.000 0.624 38 A CB -0.740 18.340 19.000 0.134 0.000 0.822 38 A HN 0.417 nan 8.150 nan 0.000 0.444 39 S N -0.647 115.186 115.700 0.222 0.000 2.356 39 S HA -0.174 4.298 4.470 0.005 0.000 0.223 39 S C 2.064 176.890 174.600 0.377 0.000 1.032 39 S CA 1.849 60.258 58.200 0.348 0.000 1.005 39 S CB -0.416 63.019 63.200 0.391 0.000 0.867 39 S HN 0.569 nan 8.310 nan 0.000 0.449 40 M N 0.502 120.127 119.600 0.042 0.000 2.108 40 M HA -0.108 4.375 4.480 0.005 0.000 0.261 40 M C 2.113 178.551 176.300 0.229 0.000 1.066 40 M CA 1.218 56.515 55.300 -0.005 0.000 1.107 40 M CB -0.587 31.818 32.600 -0.326 0.000 1.356 40 M HN 0.167 nan 8.290 nan 0.000 0.406 41 V N -0.710 119.327 119.914 0.206 0.000 2.358 41 V HA -0.275 3.848 4.120 0.005 0.000 0.246 41 V C 2.286 178.565 176.094 0.308 0.000 1.047 41 V CA 2.270 64.713 62.300 0.239 0.000 1.035 41 V CB -0.914 31.103 31.823 0.323 0.000 0.658 41 V HN 0.483 nan 8.190 nan 0.000 0.452 42 H N 0.457 119.697 119.070 0.283 0.000 2.357 42 H HA -0.096 4.463 4.556 0.005 0.000 0.301 42 H C 2.377 177.797 175.328 0.153 0.000 1.082 42 H CA 1.858 58.060 56.048 0.257 0.000 1.342 42 H CB -0.162 29.751 29.762 0.251 0.000 1.389 42 H HN 0.359 nan 8.280 nan 0.000 0.511 43 S N 0.215 115.992 115.700 0.128 0.000 2.359 43 S HA -0.142 4.330 4.470 0.005 0.000 0.224 43 S C 2.120 176.674 174.600 -0.077 0.000 1.035 43 S CA 1.251 59.502 58.200 0.086 0.000 1.018 43 S CB -0.527 62.989 63.200 0.527 0.000 0.876 43 S HN 0.328 nan 8.310 nan 0.000 0.448 44 L N 1.831 123.047 121.223 -0.012 0.000 2.046 44 L HA -0.000 4.342 4.340 0.005 0.000 0.208 44 L C 1.968 178.818 176.870 -0.032 0.000 1.077 44 L CA 1.488 56.250 54.840 -0.130 0.000 0.747 44 L CB -0.675 41.404 42.059 0.033 0.000 0.896 44 L HN 0.309 nan 8.230 nan 0.000 0.432 45 I N -0.763 119.768 120.570 -0.065 0.000 2.179 45 I HA -0.319 3.854 4.170 0.005 0.000 0.242 45 I C 2.515 178.475 176.117 -0.262 0.000 1.088 45 I CA 1.723 62.954 61.300 -0.114 0.000 1.357 45 I CB -0.417 37.511 38.000 -0.120 0.000 1.051 45 I HN 0.406 nan 8.210 nan 0.000 0.409 46 E N 1.326 121.231 120.200 -0.492 0.000 2.058 46 E HA -0.262 4.090 4.350 0.005 0.000 0.194 46 E C 2.267 178.600 176.600 -0.445 0.000 0.997 46 E CA 1.413 57.337 56.400 -0.793 0.000 0.801 46 E CB -0.072 29.147 29.700 -0.803 0.000 0.746 46 E HN 0.475 nan 8.360 nan 0.000 0.450 47 A N -0.030 122.607 122.820 -0.305 0.000 1.978 47 A HA -0.181 4.142 4.320 0.005 0.000 0.220 47 A C 1.496 178.912 177.584 -0.280 0.000 1.170 47 A CA 1.278 53.146 52.037 -0.282 0.000 0.636 47 A CB -0.692 18.056 19.000 -0.421 0.000 0.810 47 A HN 0.460 nan 8.150 nan 0.000 0.448 48 Y N -1.263 118.904 120.300 -0.221 0.000 2.462 48 Y HA 0.365 4.917 4.550 0.005 0.000 0.293 48 Y C 1.583 177.420 175.900 -0.105 0.000 1.195 48 Y CA 0.140 58.155 58.100 -0.142 0.000 1.276 48 Y CB -0.208 38.180 38.460 -0.120 0.000 1.082 48 Y HN 0.491 nan 8.280 nan 0.000 0.514 49 A N -0.785 122.019 122.820 -0.027 0.000 2.816 49 A HA -0.288 4.035 4.320 0.005 0.000 0.270 49 A C 1.311 178.995 177.584 0.167 0.000 1.413 49 A CA 1.050 53.139 52.037 0.086 0.000 0.866 49 A CB -2.104 16.950 19.000 0.090 0.000 1.032 49 A HN 0.412 nan 8.150 nan 0.000 0.642 50 L N 0.231 121.482 121.223 0.047 0.000 2.141 50 L HA 0.002 4.345 4.340 0.005 0.000 0.209 50 L C 1.858 178.761 176.870 0.055 0.000 1.094 50 L CA 2.274 57.127 54.840 0.022 0.000 0.763 50 L CB -0.950 41.076 42.059 -0.056 0.000 0.908 50 L HN 0.862 nan 8.230 nan 0.000 0.437 51 H N -0.883 118.097 119.070 -0.150 0.000 2.172 51 H HA 0.030 4.589 4.556 0.005 0.000 0.346 51 H C 1.178 176.483 175.328 -0.038 0.000 1.901 51 H CA -0.086 55.879 56.048 -0.139 0.000 1.403 51 H CB -0.027 29.689 29.762 -0.075 0.000 1.654 51 H HN 0.099 nan 8.280 nan 0.000 0.548 52 K N -1.431 118.914 120.400 -0.092 0.000 3.510 52 K HA -0.422 3.900 4.320 0.005 0.000 0.312 52 K C 0.925 177.504 176.600 -0.035 0.000 1.271 52 K CA 2.322 58.517 56.287 -0.153 0.000 1.002 52 K CB -1.471 30.843 32.500 -0.310 0.000 1.262 52 K HN 0.829 nan 8.250 nan 0.000 0.424 53 Q N 0.305 120.109 119.800 0.008 0.000 2.194 53 Q HA 0.377 4.720 4.340 0.005 0.000 0.214 53 Q C -0.057 175.952 176.000 0.014 0.000 0.838 53 Q CA -0.281 55.527 55.803 0.009 0.000 0.972 53 Q CB 0.452 29.198 28.738 0.012 0.000 1.131 53 Q HN 0.467 nan 8.270 nan 0.000 0.498 54 M N -0.103 119.517 119.600 0.033 0.000 2.593 54 M HA 0.423 4.905 4.480 0.005 0.000 0.290 54 M C -0.848 175.505 176.300 0.088 0.000 1.244 54 M CA -0.836 54.500 55.300 0.060 0.000 0.857 54 M CB 2.326 34.976 32.600 0.083 0.000 1.738 54 M HN -0.176 nan 8.290 nan 0.000 0.461 55 R N 1.799 122.353 120.500 0.090 0.000 2.220 55 R HA 0.490 4.832 4.340 0.005 0.000 0.340 55 R C -1.080 175.299 176.300 0.131 0.000 1.076 55 R CA -0.212 55.939 56.100 0.085 0.000 0.920 55 R CB 0.073 30.404 30.300 0.052 0.000 1.062 55 R HN 0.612 nan 8.270 nan 0.000 0.469 56 I N 4.745 125.413 120.570 0.163 0.000 2.588 56 I HA 0.081 4.254 4.170 0.005 0.000 0.283 56 I C -0.260 175.922 176.117 0.109 0.000 1.119 56 I CA -0.192 61.236 61.300 0.213 0.000 1.419 56 I CB 1.262 39.433 38.000 0.285 0.000 1.394 56 I HN 0.270 nan 8.210 nan 0.000 0.562 57 V N 6.522 126.470 119.914 0.057 0.000 2.623 57 V HA 0.250 4.373 4.120 0.005 0.000 0.304 57 V C -0.003 176.043 176.094 -0.080 0.000 1.054 57 V CA -1.022 61.270 62.300 -0.014 0.000 0.882 57 V CB 1.798 33.601 31.823 -0.034 0.000 1.002 57 V HN 0.630 nan 8.190 nan 0.000 0.424 58 K N 5.175 125.520 120.400 -0.091 0.000 2.350 58 K HA 0.354 4.676 4.320 0.005 0.000 0.279 58 K C -2.459 174.026 176.600 -0.192 0.000 1.027 58 K CA -1.319 54.874 56.287 -0.155 0.000 0.969 58 K CB 0.996 33.426 32.500 -0.116 0.000 0.954 58 K HN 0.386 nan 8.250 nan 0.000 0.474 59 P HA 0.142 nan 4.420 nan 0.000 0.281 59 P C -1.278 175.880 177.300 -0.236 0.000 1.252 59 P CA -0.311 62.581 63.100 -0.346 0.000 0.778 59 P CB 0.783 32.065 31.700 -0.697 0.000 0.895 60 K N 1.468 121.765 120.400 -0.173 0.000 2.185 60 K HA 0.330 4.653 4.320 0.005 0.000 0.271 60 K C -0.139 176.393 176.600 -0.114 0.000 1.013 60 K CA -0.809 55.410 56.287 -0.113 0.000 0.943 60 K CB 0.709 33.163 32.500 -0.077 0.000 0.998 60 K HN 0.188 nan 8.250 nan 0.000 0.468 61 V N 2.035 121.901 119.914 -0.079 0.000 2.732 61 V HA 0.172 4.295 4.120 0.005 0.000 0.297 61 V C 0.266 176.329 176.094 -0.052 0.000 1.060 61 V CA -0.571 61.688 62.300 -0.069 0.000 1.038 61 V CB 1.299 33.097 31.823 -0.041 0.000 1.003 61 V HN 0.888 nan 8.190 nan 0.000 0.481 62 A N 3.865 126.648 122.820 -0.061 0.000 2.366 62 A HA 0.595 4.918 4.320 0.005 0.000 0.272 62 A C 0.573 178.148 177.584 -0.014 0.000 1.135 62 A CA -0.163 51.853 52.037 -0.034 0.000 0.804 62 A CB 0.273 19.253 19.000 -0.033 0.000 1.064 62 A HN 1.065 nan 8.150 nan 0.000 0.499 63 S N 3.182 118.897 115.700 0.025 0.000 2.645 63 S HA 0.328 4.801 4.470 0.005 0.000 0.266 63 S C 1.201 175.856 174.600 0.092 0.000 1.258 63 S CA -0.583 57.654 58.200 0.061 0.000 0.990 63 S CB 0.503 63.735 63.200 0.054 0.000 0.967 63 S HN 0.603 nan 8.310 nan 0.000 0.556 64 M N 0.691 120.370 119.600 0.133 0.000 2.213 64 M HA -0.086 4.397 4.480 0.005 0.000 0.263 64 M C 1.788 178.162 176.300 0.124 0.000 1.062 64 M CA 1.586 56.981 55.300 0.158 0.000 1.105 64 M CB -1.594 31.097 32.600 0.152 0.000 1.385 64 M HN 0.781 nan 8.290 nan 0.000 0.417 65 E N 0.213 120.469 120.200 0.095 0.000 2.077 65 E HA -0.159 4.194 4.350 0.005 0.000 0.193 65 E C 1.886 178.542 176.600 0.094 0.000 0.989 65 E CA 1.252 57.702 56.400 0.083 0.000 0.800 65 E CB -0.232 29.506 29.700 0.063 0.000 0.746 65 E HN 0.553 nan 8.360 nan 0.000 0.452 66 E N 0.109 120.363 120.200 0.089 0.000 2.031 66 E HA -0.133 4.219 4.350 0.005 0.000 0.193 66 E C 2.013 178.694 176.600 0.135 0.000 0.994 66 E CA 1.305 57.761 56.400 0.093 0.000 0.800 66 E CB -0.174 29.567 29.700 0.067 0.000 0.752 66 E HN 0.262 nan 8.360 nan 0.000 0.447 67 M N 0.318 120.008 119.600 0.150 0.000 2.358 67 M HA -0.063 4.419 4.480 0.005 0.000 0.264 67 M C 2.182 178.659 176.300 0.294 0.000 1.064 67 M CA 0.912 56.353 55.300 0.234 0.000 1.093 67 M CB -0.062 32.646 32.600 0.181 0.000 1.401 67 M HN 0.075 nan 8.290 nan 0.000 0.440 68 A N 0.429 123.373 122.820 0.206 0.000 2.208 68 A HA -0.035 4.288 4.320 0.005 0.000 0.209 68 A C 2.124 179.793 177.584 0.142 0.000 1.161 68 A CA 1.329 53.472 52.037 0.176 0.000 0.782 68 A CB -0.949 18.130 19.000 0.133 0.000 0.816 68 A HN 0.571 nan 8.150 nan 0.000 0.477 69 T N -4.287 110.360 114.554 0.157 0.000 3.025 69 T HA -0.051 4.302 4.350 0.005 0.000 0.270 69 T C 1.111 175.921 174.700 0.183 0.000 1.126 69 T CA 1.507 63.692 62.100 0.142 0.000 1.105 69 T CB -0.275 68.675 68.868 0.137 0.000 0.884 69 T HN 0.453 nan 8.240 nan 0.000 0.522 70 F N 0.529 120.472 119.950 -0.011 0.000 2.334 70 F HA 0.344 4.874 4.527 0.006 0.000 0.269 70 F C 0.673 176.365 175.800 -0.180 0.000 0.879 70 F CA -0.854 57.057 58.000 -0.148 0.000 1.102 70 F CB 0.324 39.165 39.000 -0.265 0.000 1.032 70 F HN 0.066 nan 8.300 nan 0.000 0.782 71 H N 1.692 120.681 119.070 -0.135 0.000 2.629 71 H HA 0.280 4.838 4.556 0.004 0.000 0.357 71 H C 0.220 175.522 175.328 -0.044 0.000 1.121 71 H CA 0.689 56.622 56.048 -0.191 0.000 1.406 71 H CB 0.935 30.769 29.762 0.120 0.000 1.456 71 H HN 0.153 nan 8.280 nan 0.000 0.579 72 T N -0.584 114.032 114.554 0.104 0.000 2.907 72 T HA 0.009 4.362 4.350 0.005 0.000 0.298 72 T C 1.007 175.826 174.700 0.198 0.000 1.017 72 T CA -0.868 61.301 62.100 0.115 0.000 1.118 72 T CB 0.818 69.742 68.868 0.094 0.000 0.948 72 T HN 0.410 nan 8.240 nan 0.000 0.531 73 D N 2.099 122.583 120.400 0.141 0.000 2.182 73 D HA -0.128 4.515 4.640 0.005 0.000 0.201 73 D C 2.245 178.622 176.300 0.128 0.000 0.986 73 D CA 1.512 55.589 54.000 0.128 0.000 0.847 73 D CB -0.353 40.499 40.800 0.087 0.000 0.942 73 D HN 0.812 nan 8.370 nan 0.000 0.467 74 A N 0.401 123.315 122.820 0.156 0.000 1.908 74 A HA -0.234 4.089 4.320 0.005 0.000 0.218 74 A C 2.160 179.877 177.584 0.222 0.000 1.181 74 A CA 1.283 53.432 52.037 0.187 0.000 0.627 74 A CB -0.943 18.188 19.000 0.218 0.000 0.818 74 A HN 0.340 nan 8.150 nan 0.000 0.445 75 Y N 0.338 120.745 120.300 0.178 0.000 2.220 75 Y HA -0.057 4.494 4.550 0.002 0.000 0.291 75 Y C 1.931 177.840 175.900 0.014 0.000 1.129 75 Y CA 1.623 59.791 58.100 0.113 0.000 1.161 75 Y CB -0.266 38.323 38.460 0.215 0.000 0.997 75 Y HN 0.192 nan 8.280 nan 0.000 0.522 76 L N -0.150 121.108 121.223 0.059 0.000 2.131 76 L HA -0.238 4.105 4.340 0.005 0.000 0.210 76 L C 2.347 179.186 176.870 -0.052 0.000 1.092 76 L CA 1.541 56.400 54.840 0.031 0.000 0.759 76 L CB -0.508 41.669 42.059 0.197 0.000 0.903 76 L HN 0.310 nan 8.230 nan 0.000 0.435 77 Q N -1.232 118.526 119.800 -0.069 0.000 2.096 77 Q HA -0.213 4.129 4.340 0.005 0.000 0.197 77 Q C 2.093 177.965 176.000 -0.212 0.000 0.964 77 Q CA 1.354 57.076 55.803 -0.135 0.000 0.838 77 Q CB -0.150 28.551 28.738 -0.061 0.000 0.906 77 Q HN 0.487 nan 8.270 nan 0.000 0.444 78 H N 0.429 119.302 119.070 -0.329 0.000 2.421 78 H HA -0.080 4.480 4.556 0.008 0.000 0.298 78 H C 1.827 176.875 175.328 -0.466 0.000 1.087 78 H CA 1.037 56.825 56.048 -0.434 0.000 1.330 78 H CB 0.015 29.301 29.762 -0.793 0.000 1.388 78 H HN 0.141 nan 8.280 nan 0.000 0.526 79 L N 0.486 121.433 121.223 -0.460 0.000 2.056 79 L HA -0.136 4.207 4.340 0.005 0.000 0.207 79 L C 2.181 178.896 176.870 -0.260 0.000 1.078 79 L CA 2.031 56.633 54.840 -0.396 0.000 0.749 79 L CB -0.801 41.000 42.059 -0.430 0.000 0.901 79 L HN 0.525 nan 8.230 nan 0.000 0.433 80 Q N -0.121 119.459 119.800 -0.366 0.000 2.123 80 Q HA -0.240 4.103 4.340 0.005 0.000 0.199 80 Q C 2.226 177.940 176.000 -0.476 0.000 0.966 80 Q CA 1.432 56.800 55.803 -0.725 0.000 0.845 80 Q CB 0.111 28.070 28.738 -1.299 0.000 0.907 80 Q HN 0.413 nan 8.270 nan 0.000 0.439 81 K N 0.202 120.358 120.400 -0.408 0.000 1.978 81 K HA -0.178 4.145 4.320 0.005 0.000 0.214 81 K C 2.000 178.415 176.600 -0.309 0.000 1.049 81 K CA 2.054 58.144 56.287 -0.329 0.000 0.939 81 K CB -0.388 31.922 32.500 -0.317 0.000 0.721 81 K HN 0.265 nan 8.250 nan 0.000 0.441 82 V N -0.657 119.023 119.914 -0.389 0.000 2.594 82 V HA -0.168 3.955 4.120 0.005 0.000 0.253 82 V C 2.183 178.138 176.094 -0.231 0.000 1.069 82 V CA 2.320 64.429 62.300 -0.319 0.000 1.082 82 V CB -0.783 30.806 31.823 -0.389 0.000 0.680 82 V HN 0.455 nan 8.190 nan 0.000 0.469 83 S N -0.385 115.181 115.700 -0.223 0.000 2.440 83 S HA -0.249 4.224 4.470 0.005 0.000 0.240 83 S C 2.015 176.544 174.600 -0.119 0.000 1.014 83 S CA 1.989 60.104 58.200 -0.142 0.000 0.980 83 S CB -0.350 62.817 63.200 -0.055 0.000 0.775 83 S HN 0.797 nan 8.310 nan 0.000 0.499 84 Q N -0.384 119.331 119.800 -0.142 0.000 2.259 84 Q HA 0.405 4.748 4.340 0.005 0.000 0.201 84 Q C 0.816 176.756 176.000 -0.100 0.000 0.938 84 Q CA 0.668 56.405 55.803 -0.110 0.000 0.872 84 Q CB 0.238 28.904 28.738 -0.119 0.000 0.971 84 Q HN 0.619 nan 8.270 nan 0.000 0.494 97 G N 1.670 110.592 108.800 0.204 0.000 2.296 97 G HA2 -0.316 3.647 3.960 0.005 0.000 0.282 97 G HA3 -0.316 3.647 3.960 0.005 0.000 0.282 97 G C 0.020 175.007 174.900 0.145 0.000 1.014 97 G CA 0.897 46.092 45.100 0.158 0.000 0.812 97 G HN 0.307 nan 8.290 nan 0.000 0.508 98 L N -1.070 120.238 121.223 0.142 0.000 2.344 98 L HA 0.767 5.110 4.340 0.005 0.000 0.272 98 L C 1.255 178.027 176.870 -0.163 0.000 1.035 98 L CA 0.234 55.125 54.840 0.085 0.000 0.807 98 L CB 1.685 43.846 42.059 0.170 0.000 1.237 98 L HN 0.521 nan 8.230 nan 0.000 0.442 99 G N 0.112 108.762 108.800 -0.250 0.000 1.876 99 G HA2 -0.175 3.788 3.960 0.005 0.000 0.059 99 G HA3 -0.175 3.788 3.960 0.005 0.000 0.059 99 G C 0.072 174.698 174.900 -0.457 0.000 0.755 99 G CA 0.177 44.944 45.100 -0.556 0.000 1.092 99 G HN 0.461 nan 8.290 nan 0.000 0.322 100 Y N 1.292 121.624 120.300 0.054 0.000 2.134 100 Y HA 0.223 4.771 4.550 -0.003 0.000 0.283 100 Y C 2.555 178.470 175.900 0.026 0.000 1.108 100 Y CA 1.637 59.756 58.100 0.031 0.000 1.096 100 Y CB -0.758 37.723 38.460 0.034 0.000 1.005 100 Y HN 0.251 nan 8.280 nan 0.000 0.487 101 D N -0.254 120.283 120.400 0.228 0.000 2.178 101 D HA -0.059 4.584 4.640 0.005 0.000 0.202 101 D C 0.281 176.633 176.300 0.087 0.000 0.974 101 D CA 1.309 55.459 54.000 0.250 0.000 0.841 101 D CB -0.183 40.774 40.800 0.261 0.000 0.953 101 D HN 0.313 nan 8.370 nan 0.000 0.478 102 C N 3.005 122.310 119.300 0.009 0.000 3.163 102 C HA 0.275 4.738 4.460 0.005 0.000 0.228 102 C C -2.126 172.980 174.990 0.193 0.000 1.593 102 C CA -1.694 57.330 59.018 0.010 0.000 1.489 102 C CB -0.033 27.667 27.740 -0.067 0.000 2.294 102 C HN 0.153 nan 8.230 nan 0.000 0.508 103 P HA -0.070 nan 4.420 nan 0.000 0.273 103 P C 0.366 177.643 177.300 -0.039 0.000 1.237 103 P CA 0.809 63.900 63.100 -0.016 0.000 0.813 103 P CB 0.809 32.473 31.700 -0.060 0.000 0.930 104 A N -0.040 122.729 122.820 -0.086 0.000 2.579 104 A HA 0.184 4.507 4.320 0.005 0.000 0.273 104 A C 0.708 178.196 177.584 -0.160 0.000 1.363 104 A CA -0.141 51.821 52.037 -0.125 0.000 0.953 104 A CB -1.551 17.396 19.000 -0.088 0.000 1.034 104 A HN 0.596 nan 8.150 nan 0.000 0.536 105 T N -1.065 113.378 114.554 -0.186 0.000 2.906 105 T HA 0.118 4.471 4.350 0.005 0.000 0.329 105 T C 0.205 174.790 174.700 -0.192 0.000 1.091 105 T CA 0.058 62.048 62.100 -0.183 0.000 1.127 105 T CB 0.684 69.423 68.868 -0.215 0.000 1.035 105 T HN 0.558 nan 8.240 nan 0.000 0.547 106 E N 0.397 120.514 120.200 -0.139 0.000 2.421 106 E HA 0.433 4.786 4.350 0.005 0.000 0.253 106 E C 1.462 178.000 176.600 -0.105 0.000 1.277 106 E CA 0.351 56.682 56.400 -0.115 0.000 0.968 106 E CB -0.084 29.568 29.700 -0.081 0.000 1.040 106 E HN 1.010 nan 8.360 nan 0.000 0.512 107 G N 0.933 109.696 108.800 -0.061 0.000 2.380 107 G HA2 -0.307 3.656 3.960 0.005 0.000 0.298 107 G HA3 -0.307 3.656 3.960 0.005 0.000 0.298 107 G C 0.639 175.529 174.900 -0.017 0.000 0.989 107 G CA 0.976 46.068 45.100 -0.014 0.000 0.836 107 G HN 0.566 nan 8.290 nan 0.000 0.511 108 I N -1.527 118.988 120.570 -0.092 0.000 2.406 108 I HA 0.029 4.202 4.170 0.005 0.000 0.249 108 I C 2.289 178.388 176.117 -0.029 0.000 1.122 108 I CA 1.478 62.668 61.300 -0.183 0.000 1.431 108 I CB -0.147 37.600 38.000 -0.422 0.000 1.087 108 I HN 0.261 nan 8.210 nan 0.000 0.424 109 F N 2.367 122.239 119.950 -0.130 0.000 2.102 109 F HA -0.290 4.239 4.527 0.004 0.000 0.298 109 F C 2.215 178.008 175.800 -0.011 0.000 1.105 109 F CA 2.096 60.044 58.000 -0.086 0.000 1.239 109 F CB -0.525 38.408 39.000 -0.111 0.000 0.991 109 F HN 0.180 nan 8.300 nan 0.000 0.474 110 D N -0.841 119.620 120.400 0.103 0.000 2.123 110 D HA -0.283 4.360 4.640 0.005 0.000 0.196 110 D C 2.037 178.337 176.300 -0.001 0.000 0.992 110 D CA 1.903 55.922 54.000 0.031 0.000 0.833 110 D CB -0.858 39.999 40.800 0.094 0.000 0.954 110 D HN 0.486 nan 8.370 nan 0.000 0.455 111 Y N 1.889 122.149 120.300 -0.068 0.000 2.114 111 Y HA -0.183 4.370 4.550 0.005 0.000 0.284 111 Y C 2.422 178.308 175.900 -0.024 0.000 1.143 111 Y CA 2.029 60.108 58.100 -0.035 0.000 1.135 111 Y CB -0.367 38.057 38.460 -0.061 0.000 0.980 111 Y HN -0.063 nan 8.280 nan 0.000 0.499 112 A N 0.917 123.763 122.820 0.043 0.000 1.908 112 A HA -0.152 4.171 4.320 0.005 0.000 0.218 112 A C 2.409 179.880 177.584 -0.187 0.000 1.181 112 A CA 2.049 54.058 52.037 -0.048 0.000 0.627 112 A CB -1.577 17.437 19.000 0.023 0.000 0.818 112 A HN 0.698 nan 8.150 nan 0.000 0.445 113 A N -0.179 122.451 122.820 -0.316 0.000 1.877 113 A HA 0.168 4.491 4.320 0.005 0.000 0.216 113 A C 2.527 180.017 177.584 -0.156 0.000 1.186 113 A CA 2.132 53.985 52.037 -0.308 0.000 0.620 113 A CB -1.055 17.683 19.000 -0.437 0.000 0.822 113 A HN 1.050 nan 8.150 nan 0.000 0.443 114 A N -0.020 122.730 122.820 -0.116 0.000 1.877 114 A HA -0.062 4.261 4.320 0.005 0.000 0.216 114 A C 2.035 179.627 177.584 0.012 0.000 1.186 114 A CA 1.650 53.671 52.037 -0.026 0.000 0.620 114 A CB -0.505 18.551 19.000 0.094 0.000 0.822 114 A HN 0.402 nan 8.150 nan 0.000 0.443 115 I N -0.001 120.556 120.570 -0.021 0.000 2.226 115 I HA -0.183 3.990 4.170 0.005 0.000 0.245 115 I C 2.696 178.836 176.117 0.038 0.000 1.100 115 I CA 1.569 62.909 61.300 0.066 0.000 1.374 115 I CB -1.970 36.000 38.000 -0.051 0.000 1.057 115 I HN 0.365 nan 8.210 nan 0.000 0.413 116 G N 0.672 109.476 108.800 0.006 0.000 2.421 116 G HA2 -0.189 3.774 3.960 0.005 0.000 0.216 116 G HA3 -0.189 3.774 3.960 0.005 0.000 0.216 116 G C 1.746 176.640 174.900 -0.010 0.000 1.171 116 G CA 0.865 45.984 45.100 0.033 0.000 0.775 116 G HN 0.474 nan 8.290 nan 0.000 0.543 117 G N 0.995 109.762 108.800 -0.056 0.000 2.422 117 G HA2 0.070 4.033 3.960 0.005 0.000 0.218 117 G HA3 0.070 4.033 3.960 0.005 0.000 0.218 117 G C 2.032 176.853 174.900 -0.131 0.000 1.146 117 G CA 1.505 46.556 45.100 -0.082 0.000 0.769 117 G HN 0.643 nan 8.290 nan 0.000 0.547 118 A N 0.389 123.090 122.820 -0.198 0.000 1.877 118 A HA -0.031 4.292 4.320 0.005 0.000 0.216 118 A C 2.521 180.008 177.584 -0.162 0.000 1.186 118 A CA 2.460 54.319 52.037 -0.298 0.000 0.620 118 A CB -0.967 17.733 19.000 -0.500 0.000 0.822 118 A HN 0.279 nan 8.150 nan 0.000 0.443 119 T N 0.150 114.656 114.554 -0.079 0.000 2.867 119 T HA -0.007 4.346 4.350 0.005 0.000 0.268 119 T C 1.751 176.426 174.700 -0.041 0.000 1.057 119 T CA 1.264 63.333 62.100 -0.051 0.000 1.136 119 T CB -0.335 68.528 68.868 -0.008 0.000 0.874 119 T HN 0.409 nan 8.240 nan 0.000 0.466 120 I N 1.159 121.710 120.570 -0.032 0.000 2.252 120 I HA -0.158 4.015 4.170 0.005 0.000 0.245 120 I C 2.936 179.035 176.117 -0.029 0.000 1.102 120 I CA 1.338 62.629 61.300 -0.014 0.000 1.385 120 I CB -0.512 37.487 38.000 -0.002 0.000 1.064 120 I HN 0.302 nan 8.210 nan 0.000 0.414 121 T N 0.295 114.812 114.554 -0.062 0.000 2.867 121 T HA -0.080 4.272 4.350 0.005 0.000 0.268 121 T C 1.924 176.589 174.700 -0.059 0.000 1.057 121 T CA 1.316 63.377 62.100 -0.066 0.000 1.136 121 T CB -0.073 68.733 68.868 -0.103 0.000 0.874 121 T HN 0.369 nan 8.240 nan 0.000 0.466 122 A N 0.816 123.591 122.820 -0.075 0.000 1.972 122 A HA 0.330 4.653 4.320 0.005 0.000 0.219 122 A C 2.711 180.274 177.584 -0.035 0.000 1.169 122 A CA 1.808 53.803 52.037 -0.070 0.000 0.635 122 A CB -1.158 17.783 19.000 -0.097 0.000 0.810 122 A HN 0.728 nan 8.150 nan 0.000 0.446 123 A N -1.550 121.260 122.820 -0.016 0.000 1.929 123 A HA -0.085 4.238 4.320 0.005 0.000 0.216 123 A C 2.133 179.745 177.584 0.047 0.000 1.176 123 A CA 1.411 53.461 52.037 0.021 0.000 0.628 123 A CB -0.373 18.646 19.000 0.031 0.000 0.816 123 A HN 0.418 nan 8.150 nan 0.000 0.444 124 Q N -0.130 119.684 119.800 0.023 0.000 2.030 124 Q HA -0.183 4.159 4.340 0.005 0.000 0.204 124 Q C 2.410 178.427 176.000 0.029 0.000 0.986 124 Q CA 1.845 57.663 55.803 0.024 0.000 0.843 124 Q CB -1.036 27.703 28.738 0.003 0.000 0.904 124 Q HN 0.728 nan 8.270 nan 0.000 0.420 125 C N 0.475 119.783 119.300 0.012 0.000 2.401 125 C HA -0.147 4.315 4.460 0.005 0.000 0.276 125 C C 2.871 177.886 174.990 0.041 0.000 1.233 125 C CA 0.530 59.557 59.018 0.015 0.000 1.753 125 C CB -1.347 26.391 27.740 -0.003 0.000 2.029 125 C HN 0.438 nan 8.230 nan 0.000 0.478 126 L N 0.167 121.426 121.223 0.059 0.000 2.083 126 L HA -0.140 4.202 4.340 0.005 0.000 0.209 126 L C 2.510 179.500 176.870 0.200 0.000 1.083 126 L CA 1.409 56.314 54.840 0.109 0.000 0.752 126 L CB -0.483 41.628 42.059 0.088 0.000 0.899 126 L HN 0.387 nan 8.230 nan 0.000 0.433 127 I N -0.529 120.147 120.570 0.176 0.000 2.179 127 I HA -0.277 3.896 4.170 0.005 0.000 0.242 127 I C 2.048 178.189 176.117 0.039 0.000 1.088 127 I CA 1.063 62.431 61.300 0.114 0.000 1.357 127 I CB -0.431 37.602 38.000 0.055 0.000 1.051 127 I HN 0.301 nan 8.210 nan 0.000 0.409 128 D N 0.675 121.095 120.400 0.034 0.000 2.062 128 D HA -0.082 4.561 4.640 0.005 0.000 0.249 128 D C 1.126 177.438 176.300 0.021 0.000 1.114 128 D CA 1.792 55.801 54.000 0.015 0.000 0.990 128 D CB -0.484 40.324 40.800 0.013 0.000 1.442 128 D HN 0.422 nan 8.370 nan 0.000 0.533 129 G N -1.244 107.573 108.800 0.028 0.000 3.418 129 G HA2 0.227 4.190 3.960 0.005 0.000 0.179 129 G HA3 0.227 4.190 3.960 0.005 0.000 0.179 129 G C 0.878 175.799 174.900 0.035 0.000 1.212 129 G CA 0.567 45.684 45.100 0.029 0.000 0.935 129 G HN 0.324 nan 8.290 nan 0.000 0.716 130 M N 0.317 119.932 119.600 0.025 0.000 3.143 130 M HA -0.320 4.163 4.480 0.005 0.000 0.270 130 M C 1.507 177.822 176.300 0.026 0.000 0.901 130 M CA 2.225 57.539 55.300 0.023 0.000 0.981 130 M CB -1.140 31.471 32.600 0.017 0.000 1.436 130 M HN 0.521 nan 8.290 nan 0.000 0.516 131 C N 3.228 122.543 119.300 0.024 0.000 2.409 131 C HA -0.001 4.462 4.460 0.005 0.000 0.399 131 C C 1.462 176.467 174.990 0.025 0.000 1.505 131 C CA 0.347 59.377 59.018 0.020 0.000 1.435 131 C CB -0.655 27.094 27.740 0.016 0.000 2.462 131 C HN 0.738 nan 8.230 nan 0.000 0.619 132 K N 4.324 124.732 120.400 0.013 0.000 2.361 132 K HA 0.382 4.704 4.320 0.005 0.000 0.194 132 K C -0.155 176.435 176.600 -0.017 0.000 1.032 132 K CA 0.272 56.566 56.287 0.011 0.000 1.048 132 K CB -0.069 32.438 32.500 0.012 0.000 0.842 132 K HN 0.447 nan 8.250 nan 0.000 0.526 133 V N 0.602 120.499 119.914 -0.029 0.000 2.711 133 V HA 0.703 4.826 4.120 0.005 0.000 0.304 133 V C -1.363 174.691 176.094 -0.066 0.000 1.097 133 V CA -0.964 61.300 62.300 -0.059 0.000 0.906 133 V CB 1.746 33.527 31.823 -0.070 0.000 1.015 133 V HN 0.268 nan 8.190 nan 0.000 0.427 134 A N 5.675 128.439 122.820 -0.093 0.000 2.350 134 A HA 0.970 5.293 4.320 0.005 0.000 0.324 134 A C -0.952 176.521 177.584 -0.185 0.000 1.118 134 A CA -0.566 51.410 52.037 -0.102 0.000 0.783 134 A CB 1.118 20.070 19.000 -0.081 0.000 1.236 134 A HN 0.762 nan 8.150 nan 0.000 0.457 135 I N 1.892 122.338 120.570 -0.207 0.000 2.433 135 I HA 0.356 4.529 4.170 0.005 0.000 0.292 135 I C -0.382 175.523 176.117 -0.354 0.000 1.001 135 I CA -0.556 60.508 61.300 -0.393 0.000 1.119 135 I CB 2.146 39.867 38.000 -0.465 0.000 1.289 135 I HN 0.667 nan 8.210 nan 0.000 0.438 136 N N 5.278 123.731 118.700 -0.412 0.000 2.752 136 N HA 0.209 4.952 4.740 0.005 0.000 0.260 136 N C 0.093 175.494 175.510 -0.181 0.000 1.562 136 N CA -0.593 52.328 53.050 -0.215 0.000 0.788 136 N CB 0.352 38.764 38.487 -0.125 0.000 1.192 136 N HN 0.594 nan 8.380 nan 0.000 0.503 137 W N 0.967 122.188 121.300 -0.131 0.000 2.359 137 W HA -0.117 4.545 4.660 0.004 0.000 0.275 137 W C 1.605 177.949 176.519 -0.291 0.000 1.217 137 W CA 0.349 57.469 57.345 -0.375 0.000 1.196 137 W CB 0.245 29.576 29.460 -0.215 0.000 1.129 137 W HN 0.371 nan 8.180 nan 0.000 0.566 138 S N -0.489 115.322 115.700 0.184 0.000 2.603 138 S HA 0.118 4.591 4.470 0.005 0.000 0.220 138 S C 1.120 175.830 174.600 0.183 0.000 0.967 138 S CA 0.412 58.735 58.200 0.206 0.000 0.920 138 S CB -0.331 62.937 63.200 0.114 0.000 0.773 138 S HN 0.241 nan 8.310 nan 0.000 0.529 139 G N -0.385 108.430 108.800 0.026 0.000 2.583 139 G HA2 0.504 4.466 3.960 0.005 0.000 0.280 139 G HA3 0.504 4.466 3.960 0.005 0.000 0.280 139 G C 0.658 175.321 174.900 -0.395 0.000 1.376 139 G CA -0.113 44.949 45.100 -0.062 0.000 1.043 139 G HN 0.610 nan 8.290 nan 0.000 0.538 140 G N -2.670 105.911 108.800 -0.365 0.000 2.154 140 G HA2 -0.188 3.775 3.960 0.005 0.000 0.186 140 G HA3 -0.188 3.775 3.960 0.005 0.000 0.186 140 G C 0.059 174.624 174.900 -0.558 0.000 1.000 140 G CA -0.093 44.737 45.100 -0.451 0.000 0.664 140 G HN 0.557 nan 8.290 nan 0.000 0.513 141 W N 2.401 123.757 121.300 0.094 0.000 2.110 141 W HA 0.479 5.142 4.660 0.005 0.000 0.450 141 W C 1.624 178.258 176.519 0.191 0.000 0.893 141 W CA -0.045 57.397 57.345 0.161 0.000 1.688 141 W CB -0.635 28.960 29.460 0.226 0.000 1.779 141 W HN 0.574 nan 8.180 nan 0.000 0.300 142 H N -1.557 117.534 119.070 0.034 0.000 2.556 142 H HA -0.001 4.558 4.556 0.006 0.000 0.268 142 H C 1.154 176.455 175.328 -0.045 0.000 0.996 142 H CA 0.385 56.407 56.048 -0.044 0.000 1.157 142 H CB 0.223 29.950 29.762 -0.060 0.000 1.355 142 H HN 0.419 nan 8.280 nan 0.000 0.597 143 H N 1.381 120.621 119.070 0.284 0.000 2.520 143 H HA 0.299 4.858 4.556 0.006 0.000 0.279 143 H C 1.233 176.664 175.328 0.171 0.000 0.990 143 H CA 0.458 56.586 56.048 0.133 0.000 1.288 143 H CB -0.117 29.762 29.762 0.196 0.000 1.446 143 H HN 0.454 nan 8.280 nan 0.000 0.538 144 A N 2.478 125.513 122.820 0.359 0.000 2.573 144 A HA 0.005 4.328 4.320 0.005 0.000 0.250 144 A C 0.482 178.268 177.584 0.336 0.000 1.049 144 A CA 0.301 52.540 52.037 0.336 0.000 0.767 144 A CB -0.165 19.090 19.000 0.424 0.000 0.965 144 A HN 0.296 nan 8.150 nan 0.000 0.514 145 K N 1.318 121.848 120.400 0.217 0.000 2.102 145 K HA 0.184 4.507 4.320 0.005 0.000 0.244 145 K C 1.469 178.080 176.600 0.019 0.000 1.021 145 K CA -0.018 56.358 56.287 0.148 0.000 0.913 145 K CB 0.859 33.376 32.500 0.028 0.000 1.062 145 K HN 0.766 nan 8.250 nan 0.000 0.485 146 K N 0.577 120.774 120.400 -0.338 0.000 2.103 146 K HA -0.173 4.150 4.320 0.005 0.000 0.207 146 K C 0.350 176.694 176.600 -0.426 0.000 1.048 146 K CA 1.958 57.608 56.287 -1.061 0.000 0.930 146 K CB -0.005 31.775 32.500 -1.200 0.000 0.716 146 K HN 0.651 nan 8.250 nan 0.000 0.444 147 D N 0.200 120.405 120.400 -0.326 0.000 2.720 147 D HA 0.126 4.769 4.640 0.005 0.000 0.285 147 D C -0.828 175.266 176.300 -0.343 0.000 1.359 147 D CA -0.371 53.470 54.000 -0.266 0.000 0.818 147 D CB 0.251 41.026 40.800 -0.042 0.000 1.108 147 D HN 0.470 nan 8.370 nan 0.000 0.474 148 E N 0.003 119.857 120.200 -0.576 0.000 2.400 148 E HA 0.520 4.873 4.350 0.005 0.000 0.285 148 E C -1.786 174.772 176.600 -0.070 0.000 1.005 148 E CA -0.814 55.469 56.400 -0.195 0.000 0.816 148 E CB 1.789 31.477 29.700 -0.020 0.000 1.220 148 E HN 0.082 nan 8.360 nan 0.000 0.426 149 A N 2.328 125.268 122.820 0.201 0.000 2.327 149 A HA 0.716 5.039 4.320 0.005 0.000 0.283 149 A C -0.451 177.222 177.584 0.148 0.000 1.127 149 A CA -0.037 52.140 52.037 0.232 0.000 0.810 149 A CB 1.510 20.731 19.000 0.370 0.000 1.066 149 A HN 0.384 nan 8.150 nan 0.000 0.492 150 S N 0.460 116.237 115.700 0.128 0.000 2.533 150 S HA 0.546 5.018 4.470 0.005 0.000 0.271 150 S C 0.155 174.846 174.600 0.153 0.000 1.143 150 S CA 0.460 58.755 58.200 0.159 0.000 0.891 150 S CB 0.963 64.282 63.200 0.199 0.000 1.105 150 S HN 2.618 nan 8.310 nan 0.000 0.468 151 G N 3.103 111.923 108.800 0.034 0.000 2.386 151 G HA2 -0.216 3.747 3.960 0.005 0.000 0.295 151 G HA3 -0.216 3.747 3.960 0.005 0.000 0.295 151 G C 0.428 175.342 174.900 0.024 0.000 0.979 151 G CA 0.577 45.509 45.100 -0.279 0.000 1.193 151 G HN 1.368 nan 8.290 nan 0.000 0.508 152 F N -3.761 116.041 119.950 -0.247 0.000 2.825 152 F HA -0.260 4.268 4.527 0.002 0.000 0.358 152 F C 1.490 176.916 175.800 -0.623 0.000 0.639 152 F CA 0.016 57.778 58.000 -0.398 0.000 1.153 152 F CB -2.189 36.690 39.000 -0.202 0.000 1.610 152 F HN 0.617 nan 8.300 nan 0.000 0.305 153 C N 0.758 119.964 119.300 -0.158 0.000 2.273 153 C HA 0.548 5.011 4.460 0.005 0.000 0.328 153 C C 1.538 176.430 174.990 -0.163 0.000 1.275 153 C CA -0.415 58.569 59.018 -0.057 0.000 1.704 153 C CB -0.070 27.900 27.740 0.383 0.000 2.326 153 C HN 0.307 nan 8.230 nan 0.000 0.517 154 Y N 1.229 121.638 120.300 0.181 0.000 2.500 154 Y HA 0.337 4.889 4.550 0.003 0.000 0.284 154 Y C 0.802 176.856 175.900 0.256 0.000 1.118 154 Y CA 0.092 58.325 58.100 0.221 0.000 1.241 154 Y CB 0.171 38.712 38.460 0.135 0.000 1.171 154 Y HN 0.457 nan 8.280 nan 0.000 0.540 155 L N 0.950 122.405 121.223 0.388 0.000 2.370 155 L HA 0.439 4.782 4.340 0.005 0.000 0.266 155 L C -1.015 176.142 176.870 0.477 0.000 1.002 155 L CA -0.485 54.548 54.840 0.321 0.000 0.818 155 L CB 1.815 44.009 42.059 0.225 0.000 1.325 155 L HN 0.073 nan 8.230 nan 0.000 0.418 156 N N 3.147 122.236 118.700 0.648 0.000 3.105 156 N HA 0.038 4.781 4.740 0.005 0.000 0.256 156 N C 0.814 176.470 175.510 0.243 0.000 1.174 156 N CA -0.221 53.067 53.050 0.397 0.000 1.030 156 N CB 0.450 39.086 38.487 0.247 0.000 1.305 156 N HN 0.643 nan 8.380 nan 0.000 0.509 157 D N 1.330 121.881 120.400 0.252 0.000 2.182 157 D HA -0.207 4.436 4.640 0.005 0.000 0.201 157 D C 1.254 177.592 176.300 0.063 0.000 0.986 157 D CA 0.806 54.900 54.000 0.156 0.000 0.847 157 D CB 0.030 40.928 40.800 0.164 0.000 0.942 157 D HN 0.365 nan 8.370 nan 0.000 0.467 158 A N 1.206 124.045 122.820 0.032 0.000 1.877 158 A HA -0.073 4.250 4.320 0.005 0.000 0.216 158 A C 2.732 180.258 177.584 -0.097 0.000 1.186 158 A CA 1.661 53.679 52.037 -0.032 0.000 0.620 158 A CB -0.931 18.032 19.000 -0.061 0.000 0.822 158 A HN 0.185 nan 8.150 nan 0.000 0.443 159 V N 0.436 120.257 119.914 -0.155 0.000 2.282 159 V HA -0.306 3.817 4.120 0.005 0.000 0.249 159 V C 2.600 178.665 176.094 -0.048 0.000 1.057 159 V CA 2.124 64.329 62.300 -0.159 0.000 1.032 159 V CB -0.850 30.535 31.823 -0.731 0.000 0.645 159 V HN 0.575 nan 8.190 nan 0.000 0.447 160 L N 0.234 121.437 121.223 -0.033 0.000 2.042 160 L HA -0.124 4.219 4.340 0.005 0.000 0.210 160 L C 2.636 179.534 176.870 0.047 0.000 1.076 160 L CA 1.876 56.747 54.840 0.052 0.000 0.749 160 L CB -1.230 40.889 42.059 0.100 0.000 0.893 160 L HN 0.497 nan 8.230 nan 0.000 0.432 161 G N 0.035 108.848 108.800 0.022 0.000 2.422 161 G HA2 -0.157 3.806 3.960 0.005 0.000 0.218 161 G HA3 -0.157 3.806 3.960 0.005 0.000 0.218 161 G C 1.595 176.501 174.900 0.010 0.000 1.140 161 G CA 0.410 45.518 45.100 0.015 0.000 0.775 161 G HN 0.275 nan 8.290 nan 0.000 0.545 162 I N 0.148 120.706 120.570 -0.019 0.000 2.286 162 I HA -0.065 4.108 4.170 0.005 0.000 0.245 162 I C 2.680 178.797 176.117 -0.001 0.000 1.104 162 I CA 0.484 61.739 61.300 -0.075 0.000 1.397 162 I CB -0.206 37.619 38.000 -0.292 0.000 1.072 162 I HN 0.113 nan 8.210 nan 0.000 0.417 163 L N 0.317 121.593 121.223 0.088 0.000 1.989 163 L HA -0.238 4.105 4.340 0.005 0.000 0.211 163 L C 2.799 179.730 176.870 0.100 0.000 1.071 163 L CA 1.307 56.231 54.840 0.140 0.000 0.749 163 L CB -0.563 41.596 42.059 0.167 0.000 0.890 163 L HN 0.196 nan 8.230 nan 0.000 0.431 164 R N 0.285 120.835 120.500 0.084 0.000 2.127 164 R HA -0.181 4.162 4.340 0.005 0.000 0.238 164 R C 1.973 178.329 176.300 0.093 0.000 1.134 164 R CA 1.533 57.678 56.100 0.076 0.000 0.975 164 R CB -0.680 29.656 30.300 0.060 0.000 0.865 164 R HN 0.136 nan 8.270 nan 0.000 0.447 165 L N 0.525 121.813 121.223 0.108 0.000 2.201 165 L HA 0.049 4.392 4.340 0.005 0.000 0.212 165 L C 2.048 179.063 176.870 0.241 0.000 1.105 165 L CA 1.553 56.511 54.840 0.196 0.000 0.775 165 L CB -0.486 41.648 42.059 0.126 0.000 0.913 165 L HN 0.161 nan 8.230 nan 0.000 0.440 166 R N -0.999 119.587 120.500 0.143 0.000 2.285 166 R HA -0.076 4.267 4.340 0.005 0.000 0.213 166 R C 2.017 178.362 176.300 0.076 0.000 1.068 166 R CA 0.344 56.518 56.100 0.122 0.000 1.004 166 R CB -0.044 30.314 30.300 0.097 0.000 0.873 166 R HN 0.291 nan 8.270 nan 0.000 0.467 167 R N -0.098 120.438 120.500 0.060 0.000 2.237 167 R HA -0.097 4.246 4.340 0.005 0.000 0.219 167 R C 1.910 178.180 176.300 -0.049 0.000 1.080 167 R CA 1.150 57.259 56.100 0.014 0.000 0.995 167 R CB 0.133 30.445 30.300 0.019 0.000 0.875 167 R HN 0.016 nan 8.270 nan 0.000 0.462 168 K N -1.211 119.130 120.400 -0.100 0.000 2.529 168 K HA 0.133 4.456 4.320 0.005 0.000 0.215 168 K C -0.869 175.399 176.600 -0.555 0.000 1.286 168 K CA -0.099 55.985 56.287 -0.337 0.000 0.997 168 K CB 0.768 32.984 32.500 -0.472 0.000 1.063 168 K HN -0.117 nan 8.250 nan 0.000 0.590 169 F N 1.367 121.316 119.950 -0.002 0.000 2.467 169 F HA 0.265 4.794 4.527 0.005 0.000 0.336 169 F C 1.095 176.888 175.800 -0.011 0.000 1.123 169 F CA -0.984 57.012 58.000 -0.008 0.000 0.964 169 F CB 2.042 41.042 39.000 0.000 0.000 1.136 169 F HN -0.055 nan 8.300 nan 0.000 0.447 170 E N 2.420 122.696 120.200 0.127 0.000 2.047 170 E HA -0.045 4.308 4.350 0.005 0.000 0.191 170 E C 0.068 176.703 176.600 0.058 0.000 0.987 170 E CA 1.560 57.992 56.400 0.054 0.000 0.799 170 E CB 0.279 29.977 29.700 -0.003 0.000 0.752 170 E HN 0.509 nan 8.360 nan 0.000 0.449 171 R N 0.413 120.939 120.500 0.044 0.000 2.476 171 R HA 0.360 4.703 4.340 0.005 0.000 0.305 171 R C -0.855 175.542 176.300 0.162 0.000 0.965 171 R CA -0.713 55.422 56.100 0.059 0.000 0.867 171 R CB 1.533 31.640 30.300 -0.323 0.000 1.176 171 R HN 0.118 nan 8.270 nan 0.000 0.447 172 I N 4.446 125.152 120.570 0.226 0.000 2.359 172 I HA 0.294 4.467 4.170 0.005 0.000 0.294 172 I C -0.311 175.922 176.117 0.192 0.000 0.987 172 I CA -0.973 60.407 61.300 0.134 0.000 1.225 172 I CB 1.303 39.293 38.000 -0.017 0.000 1.366 172 I HN 0.427 nan 8.210 nan 0.000 0.466 173 L N 8.107 129.439 121.223 0.182 0.000 2.287 173 L HA 0.420 4.763 4.340 0.005 0.000 0.287 173 L C -1.227 175.726 176.870 0.140 0.000 1.022 173 L CA -0.384 54.546 54.840 0.150 0.000 0.814 173 L CB 1.240 43.437 42.059 0.231 0.000 1.217 173 L HN 0.484 nan 8.230 nan 0.000 0.420 174 Y N 5.339 125.621 120.300 -0.030 0.000 2.342 174 Y HA 0.683 5.235 4.550 0.005 0.000 0.338 174 Y C -1.163 174.758 175.900 0.035 0.000 0.965 174 Y CA -0.755 57.332 58.100 -0.020 0.000 1.159 174 Y CB 1.370 39.787 38.460 -0.072 0.000 1.157 174 Y HN 0.393 nan 8.280 nan 0.000 0.486 175 V N 6.384 126.032 119.914 -0.444 0.000 2.357 175 V HA 0.225 4.348 4.120 0.005 0.000 0.284 175 V C -0.797 174.981 176.094 -0.527 0.000 1.018 175 V CA -0.764 61.343 62.300 -0.323 0.000 0.841 175 V CB 1.399 33.177 31.823 -0.075 0.000 0.991 175 V HN 0.715 nan 8.190 nan 0.000 0.437 176 D N 4.619 124.801 120.400 -0.362 0.000 2.441 176 D HA 0.384 5.027 4.640 0.005 0.000 0.231 176 D C 0.318 176.677 176.300 0.097 0.000 1.073 176 D CA -0.244 53.656 54.000 -0.168 0.000 0.850 176 D CB 1.746 42.577 40.800 0.051 0.000 1.062 176 D HN 0.455 nan 8.370 nan 0.000 0.524 177 L N 2.619 123.912 121.223 0.117 0.000 2.700 177 L HA 0.171 4.514 4.340 0.005 0.000 0.234 177 L C 1.213 178.243 176.870 0.266 0.000 1.156 177 L CA -0.303 54.684 54.840 0.245 0.000 0.946 177 L CB 0.123 42.322 42.059 0.234 0.000 1.216 177 L HN 0.359 nan 8.230 nan 0.000 0.493 178 D N 0.636 121.181 120.400 0.241 0.000 2.362 178 D HA -0.081 4.562 4.640 0.005 0.000 0.238 178 D C 1.057 177.567 176.300 0.350 0.000 1.212 178 D CA -0.101 54.057 54.000 0.263 0.000 0.902 178 D CB 1.684 42.639 40.800 0.258 0.000 1.180 178 D HN -0.020 nan 8.370 nan 0.000 0.445 179 L N 2.519 123.923 121.223 0.303 0.000 2.141 179 L HA -0.088 4.255 4.340 0.005 0.000 0.209 179 L C 0.298 177.306 176.870 0.231 0.000 1.094 179 L CA 1.663 56.556 54.840 0.089 0.000 0.763 179 L CB -0.437 41.586 42.059 -0.060 0.000 0.908 179 L HN 0.377 nan 8.230 nan 0.000 0.437 180 H N -1.293 118.052 119.070 0.458 0.000 2.472 180 H HA 0.267 4.825 4.556 0.004 0.000 0.335 180 H C -0.334 175.229 175.328 0.391 0.000 1.136 180 H CA -0.616 55.730 56.048 0.497 0.000 1.264 180 H CB 0.380 30.457 29.762 0.526 0.000 1.486 180 H HN 0.125 nan 8.280 nan 0.000 0.517 181 H N 1.604 120.753 119.070 0.132 0.000 3.034 181 H HA -0.010 4.548 4.556 0.004 0.000 0.324 181 H C 0.495 175.759 175.328 -0.106 0.000 1.015 181 H CA -0.073 55.772 56.048 -0.338 0.000 1.429 181 H CB 0.508 29.880 29.762 -0.649 0.000 1.429 181 H HN 0.967 nan 8.280 nan 0.000 0.585 182 G N 5.100 113.689 108.800 -0.352 0.000 3.316 182 G HA2 -0.113 3.850 3.960 0.005 0.000 0.255 182 G HA3 -0.113 3.850 3.960 0.005 0.000 0.255 182 G C 1.070 175.645 174.900 -0.541 0.000 0.880 182 G CA 0.038 44.934 45.100 -0.341 0.000 1.956 182 G HN 0.854 nan 8.290 nan 0.000 0.634 183 D N 1.184 121.155 120.400 -0.715 0.000 2.104 183 D HA -0.167 4.476 4.640 0.005 0.000 0.194 183 D C 2.259 178.461 176.300 -0.163 0.000 0.994 183 D CA 1.409 55.133 54.000 -0.460 0.000 0.830 183 D CB -0.872 39.826 40.800 -0.171 0.000 0.959 183 D HN 0.261 nan 8.370 nan 0.000 0.452 184 G N 0.712 109.469 108.800 -0.071 0.000 2.476 184 G HA2 -0.227 3.736 3.960 0.005 0.000 0.218 184 G HA3 -0.227 3.736 3.960 0.005 0.000 0.218 184 G C 1.955 176.817 174.900 -0.064 0.000 1.164 184 G CA 1.807 46.910 45.100 0.006 0.000 0.768 184 G HN 0.346 nan 8.290 nan 0.000 0.560 185 V N 0.623 120.469 119.914 -0.113 0.000 2.379 185 V HA -0.107 4.016 4.120 0.005 0.000 0.245 185 V C 2.513 178.593 176.094 -0.024 0.000 1.044 185 V CA 2.063 64.260 62.300 -0.171 0.000 1.036 185 V CB -0.390 31.141 31.823 -0.488 0.000 0.664 185 V HN 0.577 nan 8.190 nan 0.000 0.453 186 E N 0.481 120.664 120.200 -0.028 0.000 2.051 186 E HA -0.285 4.068 4.350 0.005 0.000 0.192 186 E C 1.832 178.435 176.600 0.005 0.000 0.991 186 E CA 1.755 58.175 56.400 0.035 0.000 0.799 186 E CB -0.100 29.611 29.700 0.020 0.000 0.748 186 E HN 0.594 nan 8.360 nan 0.000 0.449 187 D N 0.423 120.799 120.400 -0.039 0.000 2.117 187 D HA -0.152 4.491 4.640 0.005 0.000 0.197 187 D C 1.842 178.094 176.300 -0.081 0.000 0.987 187 D CA 1.409 55.377 54.000 -0.054 0.000 0.829 187 D CB -0.447 40.343 40.800 -0.017 0.000 0.961 187 D HN 0.324 nan 8.370 nan 0.000 0.460 188 A N -0.191 122.540 122.820 -0.149 0.000 1.978 188 A HA -0.139 4.184 4.320 0.005 0.000 0.220 188 A C 1.423 178.604 177.584 -0.671 0.000 1.170 188 A CA 1.068 52.866 52.037 -0.399 0.000 0.636 188 A CB -0.594 17.919 19.000 -0.812 0.000 0.810 188 A HN 0.255 nan 8.150 nan 0.000 0.448 189 F N -0.388 119.538 119.950 -0.041 0.000 2.683 189 F HA 0.110 4.640 4.527 0.006 0.000 0.306 189 F C 2.099 177.874 175.800 -0.041 0.000 1.102 189 F CA 0.334 58.322 58.000 -0.021 0.000 1.244 189 F CB 0.027 39.000 39.000 -0.044 0.000 1.029 189 F HN 0.214 nan 8.300 nan 0.000 0.545 190 S N 0.010 115.689 115.700 -0.035 0.000 2.387 190 S HA -0.265 4.207 4.470 0.005 0.000 0.230 190 S C 1.438 175.867 174.600 -0.286 0.000 1.035 190 S CA 1.418 59.483 58.200 -0.224 0.000 1.014 190 S CB -0.953 61.963 63.200 -0.473 0.000 0.836 190 S HN 0.405 nan 8.310 nan 0.000 0.466 191 F N 1.642 121.615 119.950 0.039 0.000 2.732 191 F HA 0.379 4.908 4.527 0.003 0.000 0.303 191 F C 1.298 177.103 175.800 0.009 0.000 1.110 191 F CA -0.059 57.953 58.000 0.020 0.000 1.355 191 F CB 0.203 39.207 39.000 0.005 0.000 1.081 191 F HN 0.167 nan 8.300 nan 0.000 0.565 192 T N -0.984 113.661 114.554 0.152 0.000 2.912 192 T HA 0.327 4.680 4.350 0.005 0.000 0.288 192 T C 0.828 175.460 174.700 -0.113 0.000 1.030 192 T CA -0.415 61.724 62.100 0.067 0.000 1.020 192 T CB 1.385 70.345 68.868 0.154 0.000 1.056 192 T HN 0.048 nan 8.240 nan 0.000 0.480 193 S N 2.070 117.603 115.700 -0.280 0.000 2.554 193 S HA 0.272 4.745 4.470 0.005 0.000 0.226 193 S C 1.229 175.757 174.600 -0.120 0.000 0.980 193 S CA -0.446 57.320 58.200 -0.722 0.000 0.939 193 S CB 0.092 62.652 63.200 -1.066 0.000 0.832 193 S HN 0.575 nan 8.310 nan 0.000 0.486 194 K N 1.261 121.674 120.400 0.023 0.000 2.243 194 K HA 0.296 4.619 4.320 0.005 0.000 0.201 194 K C 0.000 176.723 176.600 0.205 0.000 1.051 194 K CA 0.433 56.798 56.287 0.129 0.000 0.970 194 K CB 0.221 32.776 32.500 0.091 0.000 0.755 194 K HN 0.312 nan 8.250 nan 0.000 0.465 195 V N 1.524 121.497 119.914 0.098 0.000 2.487 195 V HA 0.383 4.506 4.120 0.005 0.000 0.298 195 V C -0.865 175.186 176.094 -0.071 0.000 1.028 195 V CA -0.754 61.517 62.300 -0.049 0.000 0.860 195 V CB 1.662 33.203 31.823 -0.470 0.000 0.991 195 V HN 0.146 nan 8.190 nan 0.000 0.427 196 M N 5.128 124.589 119.600 -0.232 0.000 2.294 196 M HA 0.604 5.087 4.480 0.005 0.000 0.335 196 M C -0.222 176.009 176.300 -0.116 0.000 1.079 196 M CA -0.229 54.885 55.300 -0.310 0.000 0.982 196 M CB 1.812 33.858 32.600 -0.924 0.000 1.651 196 M HN 0.811 nan 8.290 nan 0.000 0.437 197 T N 2.730 117.289 114.554 0.008 0.000 2.779 197 T HA 0.638 4.991 4.350 0.005 0.000 0.280 197 T C -0.484 174.284 174.700 0.113 0.000 0.987 197 T CA -0.790 61.401 62.100 0.151 0.000 0.966 197 T CB 1.195 70.194 68.868 0.218 0.000 0.933 197 T HN 0.657 nan 8.240 nan 0.000 0.442 198 V N 0.392 120.373 119.914 0.111 0.000 2.483 198 V HA 0.841 4.964 4.120 0.005 0.000 0.297 198 V C -0.388 175.776 176.094 0.117 0.000 1.027 198 V CA -0.638 61.713 62.300 0.085 0.000 0.855 198 V CB 1.344 33.196 31.823 0.048 0.000 0.995 198 V HN 1.009 nan 8.190 nan 0.000 0.424 199 S N 6.376 122.194 115.700 0.198 0.000 2.552 199 S HA 0.716 5.189 4.470 0.005 0.000 0.314 199 S C -0.830 173.945 174.600 0.291 0.000 1.099 199 S CA -0.705 57.693 58.200 0.330 0.000 1.070 199 S CB 1.106 64.632 63.200 0.544 0.000 0.998 199 S HN 0.802 nan 8.310 nan 0.000 0.474 200 L N 6.807 128.170 121.223 0.234 0.000 2.255 200 L HA 0.543 4.886 4.340 0.005 0.000 0.289 200 L C -0.115 176.930 176.870 0.291 0.000 1.046 200 L CA -0.102 54.799 54.840 0.101 0.000 0.816 200 L CB -0.028 42.087 42.059 0.094 0.000 1.197 200 L HN 0.939 nan 8.230 nan 0.000 0.427 201 H N 1.055 120.320 119.070 0.325 0.000 2.933 201 H HA 0.481 5.041 4.556 0.006 0.000 0.310 201 H C -0.862 174.741 175.328 0.459 0.000 1.351 201 H CA -1.141 55.153 56.048 0.410 0.000 1.137 201 H CB 1.292 31.285 29.762 0.385 0.000 1.853 201 H HN 0.297 nan 8.280 nan 0.000 0.539 202 K N 0.559 121.259 120.400 0.500 0.000 2.249 202 K HA 0.375 4.698 4.320 0.005 0.000 0.280 202 K C -1.584 175.349 176.600 0.555 0.000 1.033 202 K CA -0.565 55.929 56.287 0.346 0.000 0.946 202 K CB 0.502 32.807 32.500 -0.325 0.000 1.005 202 K HN 0.507 nan 8.250 nan 0.000 0.469 203 F N 2.982 123.060 119.950 0.215 0.000 2.716 203 F HA 0.349 4.879 4.527 0.004 0.000 0.354 203 F C -1.413 174.464 175.800 0.129 0.000 1.168 203 F CA -0.232 57.895 58.000 0.213 0.000 1.045 203 F CB 1.451 40.544 39.000 0.154 0.000 1.311 203 F HN 0.442 nan 8.300 nan 0.000 0.477 204 S N 6.309 121.914 115.700 -0.158 0.000 2.549 204 S HA 0.411 4.883 4.470 0.005 0.000 0.280 204 S C -1.887 172.573 174.600 -0.233 0.000 1.109 204 S CA -1.139 56.961 58.200 -0.167 0.000 0.905 204 S CB 2.312 65.489 63.200 -0.038 0.000 1.081 204 S HN 0.356 nan 8.310 nan 0.000 0.477 205 P HA -0.218 nan 4.420 nan 0.000 0.221 205 P C 1.139 178.371 177.300 -0.112 0.000 1.107 205 P CA 1.924 64.924 63.100 -0.166 0.000 0.986 205 P CB 0.018 31.666 31.700 -0.086 0.000 0.774 206 G N -3.291 105.491 108.800 -0.031 0.000 3.233 206 G HA2 0.088 4.051 3.960 0.005 0.000 0.234 206 G HA3 0.088 4.051 3.960 0.005 0.000 0.234 206 G C -0.204 174.739 174.900 0.071 0.000 1.137 206 G CA -0.368 44.735 45.100 0.005 0.000 0.763 206 G HN 0.203 nan 8.290 nan 0.000 0.549 207 F N 1.542 121.458 119.950 -0.057 0.000 2.467 207 F HA 0.510 5.041 4.527 0.007 0.000 0.362 207 F C 0.335 176.179 175.800 0.074 0.000 1.090 207 F CA -1.585 56.423 58.000 0.013 0.000 1.202 207 F CB 0.527 39.519 39.000 -0.013 0.000 1.113 207 F HN 0.034 nan 8.300 nan 0.000 0.541 208 F N 9.093 128.629 119.950 -0.691 0.000 2.629 208 F HA 0.117 4.645 4.527 0.002 0.000 0.377 208 F C -1.713 173.899 175.800 -0.313 0.000 1.101 208 F CA -1.454 56.267 58.000 -0.465 0.000 1.301 208 F CB 0.588 39.315 39.000 -0.455 0.000 1.062 208 F HN 0.379 nan 8.300 nan 0.000 0.583 209 P HA 0.240 nan 4.420 nan 0.000 0.262 209 P C 0.709 177.734 177.300 -0.458 0.000 1.304 209 P CA 0.987 63.409 63.100 -1.130 0.000 0.859 209 P CB 0.627 31.691 31.700 -1.060 0.000 1.310 210 G N -1.126 107.564 108.800 -0.182 0.000 2.284 210 G HA2 -0.243 3.720 3.960 0.005 0.000 0.230 210 G HA3 -0.243 3.720 3.960 0.005 0.000 0.230 210 G C 0.469 175.449 174.900 0.134 0.000 1.021 210 G CA 0.356 45.412 45.100 -0.073 0.000 0.619 210 G HN 0.628 nan 8.290 nan 0.000 0.510 211 T N -0.899 113.725 114.554 0.118 0.000 2.881 211 T HA 0.615 4.968 4.350 0.005 0.000 0.278 211 T C 1.220 175.803 174.700 -0.195 0.000 0.982 211 T CA 1.392 63.554 62.100 0.105 0.000 0.989 211 T CB 1.159 70.074 68.868 0.079 0.000 1.058 211 T HN 2.231 nan 8.240 nan 0.000 0.529 212 G N 2.027 110.475 108.800 -0.586 0.000 2.181 212 G HA2 -0.099 3.864 3.960 0.005 0.000 0.152 212 G HA3 -0.099 3.864 3.960 0.005 0.000 0.152 212 G C -0.286 174.103 174.900 -0.853 0.000 1.026 212 G CA -0.032 44.451 45.100 -1.028 0.000 0.699 212 G HN 0.908 nan 8.290 nan 0.000 0.497 213 D N -0.656 119.160 120.400 -0.973 0.000 2.371 213 D HA 0.354 4.997 4.640 0.005 0.000 0.242 213 D C 1.686 177.661 176.300 -0.542 0.000 1.218 213 D CA 0.226 53.620 54.000 -1.009 0.000 0.945 213 D CB 1.608 42.078 40.800 -0.550 0.000 1.137 213 D HN 0.319 nan 8.370 nan 0.000 0.464 214 V N 1.650 121.272 119.914 -0.487 0.000 2.626 214 V HA -0.192 3.931 4.120 0.005 0.000 0.252 214 V C 1.924 177.693 176.094 -0.541 0.000 1.067 214 V CA 2.662 64.670 62.300 -0.488 0.000 1.081 214 V CB -0.510 30.970 31.823 -0.572 0.000 0.686 214 V HN 0.636 nan 8.190 nan 0.000 0.468 215 S N -0.282 115.141 115.700 -0.462 0.000 2.474 215 S HA -0.115 4.358 4.470 0.005 0.000 0.235 215 S C 1.010 175.519 174.600 -0.152 0.000 0.997 215 S CA 0.690 58.728 58.200 -0.270 0.000 0.949 215 S CB -0.517 62.634 63.200 -0.080 0.000 0.766 215 S HN 0.760 nan 8.310 nan 0.000 0.517 216 D N 2.206 122.495 120.400 -0.185 0.000 2.339 216 D HA 0.195 4.838 4.640 0.005 0.000 0.256 216 D C 0.625 176.861 176.300 -0.107 0.000 1.214 216 D CA -0.083 53.839 54.000 -0.130 0.000 0.877 216 D CB 1.309 42.020 40.800 -0.149 0.000 1.111 216 D HN 0.210 nan 8.370 nan 0.000 0.478 217 V N 1.261 121.117 119.914 -0.096 0.000 3.276 217 V HA 0.629 4.752 4.120 0.005 0.000 0.319 217 V C 0.746 176.784 176.094 -0.093 0.000 1.476 217 V CA 0.380 62.629 62.300 -0.085 0.000 1.097 217 V CB -0.190 31.572 31.823 -0.103 0.000 0.988 217 V HN 0.821 nan 8.190 nan 0.000 0.473 218 G N 0.654 109.393 108.800 -0.101 0.000 2.483 218 G HA2 0.059 4.022 3.960 0.005 0.000 0.521 218 G HA3 0.059 4.022 3.960 0.005 0.000 0.521 218 G C -1.335 173.464 174.900 -0.169 0.000 1.278 218 G CA -0.310 44.717 45.100 -0.121 0.000 0.965 218 G HN 0.668 nan 8.290 nan 0.000 0.504 219 L N -0.085 121.018 121.223 -0.200 0.000 2.465 219 L HA 0.687 5.030 4.340 0.005 0.000 0.257 219 L C 1.460 178.387 176.870 0.094 0.000 0.988 219 L CA -0.088 54.682 54.840 -0.117 0.000 0.827 219 L CB 1.607 43.511 42.059 -0.259 0.000 1.397 219 L HN 2.459 nan 8.230 nan 0.000 0.410 220 G N 1.159 110.064 108.800 0.174 0.000 2.684 220 G HA2 -0.337 3.625 3.960 0.005 0.000 0.332 220 G HA3 -0.337 3.625 3.960 0.005 0.000 0.332 220 G C 0.951 175.945 174.900 0.156 0.000 1.306 220 G CA 0.690 45.909 45.100 0.200 0.000 1.002 220 G HN 0.673 nan 8.290 nan 0.000 0.545 221 K N 1.239 121.735 120.400 0.159 0.000 2.160 221 K HA -0.118 4.205 4.320 0.005 0.000 0.206 221 K C 2.611 179.240 176.600 0.048 0.000 1.047 221 K CA 1.793 58.134 56.287 0.091 0.000 0.930 221 K CB -0.897 31.642 32.500 0.066 0.000 0.720 221 K HN 0.645 nan 8.250 nan 0.000 0.450 222 G N 0.976 109.828 108.800 0.086 0.000 2.985 222 G HA2 -0.107 3.856 3.960 0.005 0.000 0.209 222 G HA3 -0.107 3.856 3.960 0.005 0.000 0.209 222 G C 0.568 175.609 174.900 0.236 0.000 1.165 222 G CA -0.415 44.735 45.100 0.083 0.000 0.776 222 G HN 0.201 nan 8.290 nan 0.000 0.541 223 R N -0.252 120.335 120.500 0.146 0.000 2.537 223 R HA 0.005 4.348 4.340 0.005 0.000 0.281 223 R C 0.026 176.374 176.300 0.079 0.000 0.988 223 R CA 0.201 56.268 56.100 -0.054 0.000 1.077 223 R CB -0.143 30.040 30.300 -0.196 0.000 0.932 223 R HN 0.392 nan 8.270 nan 0.000 0.409 224 Y N 1.207 121.560 120.300 0.088 0.000 4.936 224 Y HA -0.309 4.245 4.550 0.006 0.000 0.260 224 Y C -0.065 175.700 175.900 -0.226 0.000 0.928 224 Y CA 1.069 59.134 58.100 -0.059 0.000 1.869 224 Y CB -2.314 36.082 38.460 -0.106 0.000 1.344 224 Y HN 0.701 nan 8.280 nan 0.000 0.521 225 Y N -0.860 119.476 120.300 0.059 0.000 2.457 225 Y HA 0.467 5.019 4.550 0.004 0.000 0.263 225 Y C 0.697 176.565 175.900 -0.053 0.000 1.164 225 Y CA 0.336 58.425 58.100 -0.018 0.000 1.274 225 Y CB 0.865 39.322 38.460 -0.006 0.000 1.097 225 Y HN -0.048 nan 8.280 nan 0.000 0.523 226 S N 0.846 116.581 115.700 0.059 0.000 2.640 226 S HA 0.488 4.961 4.470 0.005 0.000 0.320 226 S C -0.778 173.833 174.600 0.018 0.000 1.097 226 S CA -0.739 57.487 58.200 0.044 0.000 1.092 226 S CB 1.233 64.455 63.200 0.037 0.000 0.988 226 S HN 0.055 nan 8.310 nan 0.000 0.470 227 V N 2.859 122.785 119.914 0.021 0.000 2.459 227 V HA 0.718 4.841 4.120 0.005 0.000 0.295 227 V C -0.980 175.131 176.094 0.028 0.000 1.029 227 V CA -0.584 61.716 62.300 -0.000 0.000 0.874 227 V CB 1.468 33.281 31.823 -0.017 0.000 0.985 227 V HN 0.754 nan 8.190 nan 0.000 0.438 228 N N 3.293 121.977 118.700 -0.027 0.000 2.296 228 N HA 0.681 5.424 4.740 0.005 0.000 0.294 228 N C -1.129 174.277 175.510 -0.173 0.000 1.033 228 N CA -0.579 52.463 53.050 -0.014 0.000 0.839 228 N CB 2.392 40.871 38.487 -0.014 0.000 1.395 228 N HN 0.627 nan 8.380 nan 0.000 0.479 229 V N 3.090 122.860 119.914 -0.238 0.000 2.235 229 V HA 0.356 4.479 4.120 0.005 0.000 0.266 229 V C -2.115 173.721 176.094 -0.430 0.000 1.055 229 V CA -1.561 60.565 62.300 -0.290 0.000 0.844 229 V CB 0.399 32.093 31.823 -0.216 0.000 1.097 229 V HN 0.601 nan 8.190 nan 0.000 0.453 230 P HA 0.274 nan 4.420 nan 0.000 0.267 230 P C -0.472 176.776 177.300 -0.088 0.000 1.209 230 P CA 0.435 63.363 63.100 -0.287 0.000 0.763 230 P CB 1.379 32.925 31.700 -0.257 0.000 0.816 231 I N 2.478 123.074 120.570 0.043 0.000 2.957 231 I HA 0.351 4.524 4.170 0.005 0.000 0.310 231 I C 0.413 176.631 176.117 0.169 0.000 1.063 231 I CA -1.142 60.189 61.300 0.052 0.000 1.033 231 I CB 2.059 40.040 38.000 -0.031 0.000 1.230 231 I HN 0.194 nan 8.210 nan 0.000 0.447 232 Q N 1.496 121.335 119.800 0.065 0.000 2.297 232 Q HA 0.359 4.702 4.340 0.005 0.000 0.268 232 Q C -1.312 174.752 176.000 0.106 0.000 1.045 232 Q CA -0.940 54.924 55.803 0.101 0.000 0.861 232 Q CB 1.388 30.150 28.738 0.040 0.000 1.344 232 Q HN 0.405 nan 8.270 nan 0.000 0.452 233 D N 0.091 120.570 120.400 0.132 0.000 2.474 233 D HA 0.194 4.837 4.640 0.005 0.000 0.232 233 D C 1.176 177.509 176.300 0.055 0.000 1.177 233 D CA 1.890 55.975 54.000 0.142 0.000 0.876 233 D CB 0.272 41.101 40.800 0.048 0.000 1.208 233 D HN 0.775 nan 8.370 nan 0.000 0.464 234 G N 0.549 109.388 108.800 0.065 0.000 2.179 234 G HA2 -0.262 3.701 3.960 0.005 0.000 0.260 234 G HA3 -0.262 3.701 3.960 0.005 0.000 0.260 234 G C 0.546 175.417 174.900 -0.047 0.000 0.977 234 G CA -0.129 44.975 45.100 0.007 0.000 0.641 234 G HN 0.522 nan 8.290 nan 0.000 0.533 235 I N 1.490 121.976 120.570 -0.141 0.000 2.815 235 I HA 0.189 4.361 4.170 0.005 0.000 0.291 235 I C 0.711 176.761 176.117 -0.112 0.000 1.209 235 I CA 0.896 62.081 61.300 -0.192 0.000 1.431 235 I CB 0.595 38.339 38.000 -0.427 0.000 1.351 235 I HN 0.438 nan 8.210 nan 0.000 0.585 236 Q N 4.820 124.587 119.800 -0.055 0.000 2.495 236 Q HA 0.233 4.576 4.340 0.005 0.000 0.283 236 Q C 0.454 176.462 176.000 0.013 0.000 1.097 236 Q CA -0.915 54.870 55.803 -0.030 0.000 0.836 236 Q CB 1.264 29.987 28.738 -0.025 0.000 1.426 236 Q HN 0.499 nan 8.270 nan 0.000 0.459 237 D N 1.318 121.716 120.400 -0.003 0.000 2.269 237 D HA -0.289 4.353 4.640 0.005 0.000 0.191 237 D C 1.462 177.826 176.300 0.107 0.000 1.007 237 D CA 1.964 55.982 54.000 0.030 0.000 0.855 237 D CB 0.017 40.805 40.800 -0.019 0.000 0.979 237 D HN 0.671 nan 8.370 nan 0.000 0.452 238 E N 0.629 120.869 120.200 0.068 0.000 2.049 238 E HA -0.244 4.109 4.350 0.005 0.000 0.198 238 E C 2.079 178.740 176.600 0.103 0.000 1.007 238 E CA 1.525 57.982 56.400 0.095 0.000 0.809 238 E CB 0.006 29.736 29.700 0.049 0.000 0.749 238 E HN 0.148 nan 8.360 nan 0.000 0.450 239 K N -0.502 119.930 120.400 0.053 0.000 2.026 239 K HA -0.239 4.084 4.320 0.005 0.000 0.208 239 K C 2.220 178.823 176.600 0.005 0.000 1.048 239 K CA 1.585 57.877 56.287 0.009 0.000 0.929 239 K CB -0.425 32.063 32.500 -0.021 0.000 0.713 239 K HN 0.209 nan 8.250 nan 0.000 0.439 240 Y N 0.216 120.479 120.300 -0.061 0.000 2.081 240 Y HA -0.355 4.197 4.550 0.004 0.000 0.280 240 Y C 2.228 178.121 175.900 -0.012 0.000 1.163 240 Y CA 2.270 60.329 58.100 -0.069 0.000 1.135 240 Y CB -0.594 37.829 38.460 -0.062 0.000 0.970 240 Y HN 0.250 nan 8.280 nan 0.000 0.498 241 Y N 1.300 121.678 120.300 0.130 0.000 2.315 241 Y HA -0.263 4.290 4.550 0.005 0.000 0.288 241 Y C 2.166 178.001 175.900 -0.108 0.000 1.154 241 Y CA 2.021 60.141 58.100 0.033 0.000 1.229 241 Y CB -0.478 38.007 38.460 0.040 0.000 0.980 241 Y HN 0.362 nan 8.280 nan 0.000 0.540 242 Q N -0.510 119.162 119.800 -0.213 0.000 2.187 242 Q HA -0.058 4.285 4.340 0.005 0.000 0.199 242 Q C 2.182 177.992 176.000 -0.317 0.000 0.957 242 Q CA 1.544 57.161 55.803 -0.309 0.000 0.857 242 Q CB 0.025 28.675 28.738 -0.146 0.000 0.929 242 Q HN 0.547 nan 8.270 nan 0.000 0.453 243 I N -0.337 120.051 120.570 -0.302 0.000 2.500 243 I HA -0.236 3.937 4.170 0.005 0.000 0.252 243 I C 2.486 178.401 176.117 -0.337 0.000 1.142 243 I CA 0.266 61.384 61.300 -0.303 0.000 1.451 243 I CB -0.275 37.517 38.000 -0.347 0.000 1.093 243 I HN 0.303 nan 8.210 nan 0.000 0.430 244 C N 1.075 120.127 119.300 -0.412 0.000 2.508 244 C HA -0.152 4.311 4.460 0.005 0.000 0.280 244 C C 2.901 177.693 174.990 -0.329 0.000 1.262 244 C CA 1.315 60.134 59.018 -0.333 0.000 1.706 244 C CB -0.703 26.893 27.740 -0.240 0.000 2.078 244 C HN 0.546 nan 8.230 nan 0.000 0.480 245 E N 0.318 120.157 120.200 -0.600 0.000 2.033 245 E HA -0.245 4.108 4.350 0.005 0.000 0.199 245 E C 2.188 178.538 176.600 -0.417 0.000 1.011 245 E CA 1.839 57.773 56.400 -0.776 0.000 0.815 245 E CB -0.478 28.500 29.700 -1.203 0.000 0.755 245 E HN 0.655 nan 8.360 nan 0.000 0.451 246 S N -0.203 115.288 115.700 -0.347 0.000 2.390 246 S HA -0.216 4.257 4.470 0.005 0.000 0.234 246 S C 2.104 176.647 174.600 -0.095 0.000 1.063 246 S CA 2.243 60.331 58.200 -0.188 0.000 1.108 246 S CB -0.640 62.456 63.200 -0.174 0.000 0.975 246 S HN 0.254 nan 8.310 nan 0.000 0.442 247 V N 1.832 121.685 119.914 -0.101 0.000 2.358 247 V HA -0.072 4.051 4.120 0.005 0.000 0.246 247 V C 2.524 178.661 176.094 0.072 0.000 1.047 247 V CA 1.843 64.125 62.300 -0.030 0.000 1.035 247 V CB -0.732 31.055 31.823 -0.059 0.000 0.658 247 V HN 0.506 nan 8.190 nan 0.000 0.452 248 L N -0.211 121.086 121.223 0.123 0.000 2.201 248 L HA -0.156 4.187 4.340 0.005 0.000 0.212 248 L C 2.548 179.732 176.870 0.524 0.000 1.105 248 L CA 1.552 56.616 54.840 0.374 0.000 0.775 248 L CB -0.499 41.842 42.059 0.470 0.000 0.913 248 L HN 0.354 nan 8.230 nan 0.000 0.440 249 K N 0.533 121.158 120.400 0.375 0.000 2.031 249 K HA -0.227 4.096 4.320 0.005 0.000 0.205 249 K C 2.024 178.775 176.600 0.251 0.000 1.049 249 K CA 1.382 57.900 56.287 0.384 0.000 0.939 249 K CB 0.145 32.779 32.500 0.222 0.000 0.717 249 K HN 0.028 nan 8.250 nan 0.000 0.438 250 E N 0.146 120.432 120.200 0.143 0.000 2.153 250 E HA -0.115 4.238 4.350 0.005 0.000 0.194 250 E C 1.602 178.254 176.600 0.087 0.000 0.988 250 E CA 0.976 57.427 56.400 0.085 0.000 0.811 250 E CB 0.164 29.885 29.700 0.035 0.000 0.746 250 E HN 0.125 nan 8.360 nan 0.000 0.466 251 V N 0.132 120.121 119.914 0.124 0.000 2.788 251 V HA -0.127 3.996 4.120 0.005 0.000 0.251 251 V C 1.700 177.866 176.094 0.121 0.000 1.068 251 V CA 1.287 63.648 62.300 0.102 0.000 1.090 251 V CB -0.522 31.363 31.823 0.103 0.000 0.710 251 V HN 0.375 nan 8.190 nan 0.000 0.467 252 Y N 1.246 121.550 120.300 0.007 0.000 2.242 252 Y HA -0.225 4.328 4.550 0.004 0.000 0.291 252 Y C 2.507 178.325 175.900 -0.136 0.000 1.137 252 Y CA 1.801 59.785 58.100 -0.192 0.000 1.181 252 Y CB -0.068 38.211 38.460 -0.302 0.000 0.989 252 Y HN 0.319 nan 8.280 nan 0.000 0.527 253 Q N -0.401 119.384 119.800 -0.024 0.000 1.965 253 Q HA -0.125 4.218 4.340 0.005 0.000 0.200 253 Q C 2.591 178.527 176.000 -0.106 0.000 0.981 253 Q CA 1.450 57.202 55.803 -0.085 0.000 0.834 253 Q CB -0.532 28.215 28.738 0.016 0.000 0.900 253 Q HN 0.519 nan 8.270 nan 0.000 0.426 254 A N 0.625 123.423 122.820 -0.037 0.000 1.892 254 A HA -0.169 4.154 4.320 0.005 0.000 0.218 254 A C 0.801 178.396 177.584 0.018 0.000 1.188 254 A CA 1.036 53.060 52.037 -0.022 0.000 0.631 254 A CB -0.497 18.490 19.000 -0.022 0.000 0.822 254 A HN 0.341 nan 8.150 nan 0.000 0.447 255 F N -0.453 119.404 119.950 -0.154 0.000 2.425 255 F HA 0.562 5.092 4.527 0.005 0.000 0.331 255 F C -0.039 175.610 175.800 -0.253 0.000 1.085 255 F CA -1.494 56.426 58.000 -0.133 0.000 1.028 255 F CB 1.017 39.964 39.000 -0.089 0.000 1.177 255 F HN 0.076 nan 8.300 nan 0.000 0.487 256 N N 6.272 124.558 118.700 -0.690 0.000 2.976 256 N HA 0.345 5.088 4.740 0.005 0.000 0.255 256 N C -2.792 172.341 175.510 -0.628 0.000 1.312 256 N CA -2.323 50.357 53.050 -0.616 0.000 0.897 256 N CB 0.410 38.628 38.487 -0.448 0.000 1.184 256 N HN 0.178 nan 8.380 nan 0.000 0.497 257 P HA -0.010 nan 4.420 nan 0.000 0.265 257 P C 0.032 177.248 177.300 -0.141 0.000 1.187 257 P CA 0.079 63.085 63.100 -0.156 0.000 0.766 257 P CB 1.476 33.208 31.700 0.054 0.000 0.820 258 K N 1.603 121.968 120.400 -0.058 0.000 2.350 258 K HA 0.379 4.702 4.320 0.005 0.000 0.196 258 K C 0.487 177.001 176.600 -0.143 0.000 1.084 258 K CA 0.578 56.871 56.287 0.010 0.000 0.967 258 K CB 0.470 33.081 32.500 0.185 0.000 0.950 258 K HN 0.638 nan 8.250 nan 0.000 0.512 259 A N -0.188 122.493 122.820 -0.230 0.000 2.572 259 A HA 0.672 4.995 4.320 0.005 0.000 0.295 259 A C -1.493 176.020 177.584 -0.118 0.000 1.072 259 A CA -0.700 51.091 52.037 -0.410 0.000 0.691 259 A CB 1.731 20.152 19.000 -0.965 0.000 1.291 259 A HN -0.127 nan 8.150 nan 0.000 0.404 260 V N 0.933 120.806 119.914 -0.067 0.000 2.540 260 V HA 0.670 4.793 4.120 0.005 0.000 0.302 260 V C -0.472 175.622 176.094 -0.001 0.000 1.035 260 V CA -0.701 61.626 62.300 0.045 0.000 0.873 260 V CB 1.509 33.427 31.823 0.159 0.000 0.992 260 V HN 1.047 nan 8.190 nan 0.000 0.428 261 V N 6.830 126.770 119.914 0.043 0.000 2.417 261 V HA 0.750 4.873 4.120 0.005 0.000 0.291 261 V C -1.120 174.973 176.094 -0.000 0.000 1.024 261 V CA -0.533 61.800 62.300 0.054 0.000 0.861 261 V CB 1.481 33.400 31.823 0.159 0.000 0.985 261 V HN 0.775 nan 8.190 nan 0.000 0.436 262 L N 6.700 127.883 121.223 -0.067 0.000 2.372 262 L HA 0.663 5.005 4.340 0.005 0.000 0.274 262 L C -0.476 176.316 176.870 -0.130 0.000 0.988 262 L CA -0.223 54.534 54.840 -0.138 0.000 0.833 262 L CB 1.871 43.879 42.059 -0.086 0.000 1.236 262 L HN 0.881 nan 8.230 nan 0.000 0.410 263 Q N 5.169 124.858 119.800 -0.185 0.000 2.257 263 Q HA 0.568 4.911 4.340 0.005 0.000 0.255 263 Q C -1.478 174.490 176.000 -0.053 0.000 0.920 263 Q CA 0.006 55.735 55.803 -0.123 0.000 0.927 263 Q CB 1.489 30.155 28.738 -0.120 0.000 1.229 263 Q HN 0.800 nan 8.270 nan 0.000 0.433 264 L N 3.652 124.886 121.223 0.017 0.000 3.096 264 L HA 0.480 4.823 4.340 0.005 0.000 0.272 264 L C 0.545 177.591 176.870 0.292 0.000 1.311 264 L CA -0.868 54.066 54.840 0.157 0.000 0.943 264 L CB 0.609 42.815 42.059 0.244 0.000 1.348 264 L HN 0.976 nan 8.230 nan 0.000 0.562 265 G N 0.386 109.292 108.800 0.176 0.000 2.178 265 G HA2 0.142 4.104 3.960 0.005 0.000 0.244 265 G HA3 0.142 4.104 3.960 0.005 0.000 0.244 265 G C 0.902 175.917 174.900 0.192 0.000 1.213 265 G CA 0.323 45.558 45.100 0.224 0.000 0.912 265 G HN 0.539 nan 8.290 nan 0.000 0.474 266 A N 2.336 125.206 122.820 0.083 0.000 2.310 266 A HA 0.190 4.513 4.320 0.005 0.000 0.230 266 A C 1.413 178.904 177.584 -0.155 0.000 1.294 266 A CA 0.641 52.586 52.037 -0.154 0.000 0.898 266 A CB -0.048 18.601 19.000 -0.586 0.000 0.917 266 A HN 0.654 nan 8.150 nan 0.000 0.491 267 D N -0.928 119.439 120.400 -0.055 0.000 2.352 267 D HA -0.043 4.600 4.640 0.005 0.000 0.236 267 D C 1.025 177.336 176.300 0.018 0.000 1.148 267 D CA 0.949 54.952 54.000 0.006 0.000 0.844 267 D CB -0.698 40.197 40.800 0.158 0.000 0.933 267 D HN 0.327 nan 8.370 nan 0.000 0.507 268 T N -3.400 111.154 114.554 -0.000 0.000 2.985 268 T HA 0.207 4.560 4.350 0.005 0.000 0.254 268 T C 0.810 175.530 174.700 0.033 0.000 1.021 268 T CA -0.444 61.679 62.100 0.039 0.000 0.957 268 T CB 0.240 69.191 68.868 0.138 0.000 1.047 268 T HN -0.049 nan 8.240 nan 0.000 0.511 269 I N 3.054 123.599 120.570 -0.042 0.000 2.588 269 I HA 0.442 4.615 4.170 0.005 0.000 0.283 269 I C 1.178 177.260 176.117 -0.058 0.000 1.119 269 I CA -1.225 60.029 61.300 -0.077 0.000 1.419 269 I CB -0.129 37.786 38.000 -0.141 0.000 1.394 269 I HN 0.315 nan 8.210 nan 0.000 0.562 270 A N 4.610 127.397 122.820 -0.055 0.000 2.565 270 A HA 0.408 4.731 4.320 0.005 0.000 0.237 270 A C 1.255 178.803 177.584 -0.061 0.000 1.053 270 A CA 0.666 52.677 52.037 -0.044 0.000 0.755 270 A CB -0.316 18.655 19.000 -0.048 0.000 0.980 270 A HN 1.425 nan 8.150 nan 0.000 0.506 271 G N 1.174 109.946 108.800 -0.046 0.000 2.179 271 G HA2 -0.184 3.779 3.960 0.005 0.000 0.220 271 G HA3 -0.184 3.779 3.960 0.005 0.000 0.220 271 G C 0.044 174.916 174.900 -0.046 0.000 0.990 271 G CA 0.257 45.323 45.100 -0.055 0.000 0.646 271 G HN 0.999 nan 8.290 nan 0.000 0.517 272 D N 0.885 121.268 120.400 -0.028 0.000 2.345 272 D HA 0.337 4.980 4.640 0.005 0.000 0.247 272 D C -0.738 175.588 176.300 0.043 0.000 1.108 272 D CA -1.392 52.614 54.000 0.010 0.000 0.894 272 D CB 1.579 42.396 40.800 0.029 0.000 1.203 272 D HN 0.035 nan 8.370 nan 0.000 0.430 273 P HA -0.120 nan 4.420 nan 0.000 0.219 273 P C 1.302 178.640 177.300 0.064 0.000 1.146 273 P CA 0.844 63.979 63.100 0.059 0.000 0.808 273 P CB 0.158 31.901 31.700 0.071 0.000 0.779 274 M N -1.454 118.212 119.600 0.110 0.000 2.358 274 M HA -0.074 4.409 4.480 0.005 0.000 0.264 274 M C 0.698 177.022 176.300 0.041 0.000 1.064 274 M CA 0.612 55.978 55.300 0.111 0.000 1.093 274 M CB -1.297 31.413 32.600 0.184 0.000 1.401 274 M HN -0.105 nan 8.290 nan 0.000 0.440 275 C N 0.839 120.154 119.300 0.025 0.000 3.267 275 C HA -0.232 4.231 4.460 0.005 0.000 0.260 275 C C 1.604 176.580 174.990 -0.022 0.000 1.396 275 C CA 0.573 59.593 59.018 0.003 0.000 2.176 275 C CB -2.147 25.596 27.740 0.004 0.000 1.417 275 C HN 0.744 nan 8.230 nan 0.000 0.517 276 S N -0.403 115.267 115.700 -0.050 0.000 3.142 276 S HA 0.430 4.903 4.470 0.005 0.000 0.223 276 S C 0.427 175.106 174.600 0.133 0.000 0.939 276 S CA 0.134 58.279 58.200 -0.091 0.000 0.826 276 S CB -0.096 62.875 63.200 -0.383 0.000 0.823 276 S HN 0.466 nan 8.310 nan 0.000 0.612 277 F N 2.507 122.416 119.950 -0.069 0.000 2.348 277 F HA 0.508 5.039 4.527 0.006 0.000 0.308 277 F C 0.926 176.696 175.800 -0.050 0.000 1.175 277 F CA -1.398 56.574 58.000 -0.047 0.000 1.080 277 F CB 0.058 39.038 39.000 -0.034 0.000 1.341 277 F HN 0.110 nan 8.300 nan 0.000 0.518 278 N N 0.647 119.426 118.700 0.133 0.000 2.622 278 N HA 0.150 4.893 4.740 0.005 0.000 0.304 278 N C -0.950 174.551 175.510 -0.015 0.000 1.844 278 N CA -0.040 53.030 53.050 0.033 0.000 0.886 278 N CB 0.003 38.495 38.487 0.008 0.000 1.366 278 N HN 0.224 nan 8.380 nan 0.000 0.491 279 M N 0.113 119.700 119.600 -0.022 0.000 2.267 279 M HA 0.373 4.856 4.480 0.005 0.000 0.303 279 M C 0.726 176.964 176.300 -0.103 0.000 1.164 279 M CA -0.201 55.043 55.300 -0.092 0.000 1.060 279 M CB 0.918 33.420 32.600 -0.163 0.000 1.455 279 M HN 0.318 nan 8.290 nan 0.000 0.483 280 T N -2.388 112.088 114.554 -0.130 0.000 2.907 280 T HA 0.520 4.873 4.350 0.005 0.000 0.292 280 T C -2.267 172.320 174.700 -0.188 0.000 1.043 280 T CA -1.668 60.336 62.100 -0.159 0.000 1.003 280 T CB 2.050 70.821 68.868 -0.162 0.000 1.084 280 T HN 0.385 nan 8.240 nan 0.000 0.483 281 P HA -0.086 nan 4.420 nan 0.000 0.222 281 P C 1.583 178.760 177.300 -0.205 0.000 1.142 281 P CA 0.447 63.414 63.100 -0.221 0.000 0.788 281 P CB -0.128 31.385 31.700 -0.312 0.000 0.767 282 V N 0.307 120.037 119.914 -0.306 0.000 2.379 282 V HA -0.121 4.002 4.120 0.005 0.000 0.245 282 V C 2.821 178.885 176.094 -0.050 0.000 1.044 282 V CA 2.379 64.589 62.300 -0.150 0.000 1.036 282 V CB -1.757 29.962 31.823 -0.174 0.000 0.664 282 V HN 0.164 nan 8.190 nan 0.000 0.453 283 G N 0.441 109.193 108.800 -0.080 0.000 2.433 283 G HA2 -0.204 3.759 3.960 0.005 0.000 0.216 283 G HA3 -0.204 3.759 3.960 0.005 0.000 0.216 283 G C 1.481 176.379 174.900 -0.003 0.000 1.186 283 G CA 0.921 45.993 45.100 -0.047 0.000 0.779 283 G HN 0.345 nan 8.290 nan 0.000 0.543 284 I N 2.133 122.684 120.570 -0.031 0.000 2.248 284 I HA -0.153 4.020 4.170 0.005 0.000 0.248 284 I C 3.033 179.208 176.117 0.098 0.000 1.107 284 I CA 1.423 62.743 61.300 0.033 0.000 1.373 284 I CB -1.597 36.414 38.000 0.017 0.000 1.055 284 I HN 0.245 nan 8.210 nan 0.000 0.418 285 G N 1.007 109.879 108.800 0.120 0.000 2.440 285 G HA2 -0.276 3.687 3.960 0.005 0.000 0.218 285 G HA3 -0.276 3.687 3.960 0.005 0.000 0.218 285 G C 1.812 176.723 174.900 0.019 0.000 1.154 285 G CA 0.679 45.864 45.100 0.141 0.000 0.767 285 G HN 0.354 nan 8.290 nan 0.000 0.552 286 K N -0.474 119.872 120.400 -0.090 0.000 2.103 286 K HA -0.090 4.233 4.320 0.005 0.000 0.207 286 K C 2.590 179.148 176.600 -0.070 0.000 1.048 286 K CA 1.204 57.294 56.287 -0.327 0.000 0.930 286 K CB -0.361 31.561 32.500 -0.963 0.000 0.716 286 K HN 0.349 nan 8.250 nan 0.000 0.444 287 C N 0.466 119.853 119.300 0.145 0.000 2.440 287 C HA -0.063 4.399 4.460 0.005 0.000 0.278 287 C C 2.487 177.558 174.990 0.135 0.000 1.295 287 C CA 0.141 59.330 59.018 0.286 0.000 1.738 287 C CB -0.685 27.240 27.740 0.308 0.000 1.987 287 C HN 0.450 nan 8.230 nan 0.000 0.492 288 L N 1.533 122.799 121.223 0.072 0.000 2.027 288 L HA -0.089 4.253 4.340 0.005 0.000 0.206 288 L C 2.422 179.256 176.870 -0.060 0.000 1.074 288 L CA 1.899 56.741 54.840 0.003 0.000 0.745 288 L CB -0.806 41.271 42.059 0.030 0.000 0.898 288 L HN 0.232 nan 8.230 nan 0.000 0.433 289 K N -1.564 118.814 120.400 -0.037 0.000 2.074 289 K HA -0.271 4.052 4.320 0.005 0.000 0.209 289 K C 2.181 178.722 176.600 -0.099 0.000 1.048 289 K CA 2.077 58.325 56.287 -0.065 0.000 0.926 289 K CB -0.529 31.945 32.500 -0.045 0.000 0.713 289 K HN 0.356 nan 8.250 nan 0.000 0.444 290 Y N 1.371 121.572 120.300 -0.165 0.000 2.274 290 Y HA -0.139 4.413 4.550 0.004 0.000 0.290 290 Y C 1.757 177.229 175.900 -0.714 0.000 1.145 290 Y CA 1.145 59.083 58.100 -0.270 0.000 1.203 290 Y CB 0.025 38.435 38.460 -0.084 0.000 0.984 290 Y HN -0.007 nan 8.280 nan 0.000 0.533 291 I N -0.851 119.327 120.570 -0.653 0.000 2.333 291 I HA -0.269 3.904 4.170 0.005 0.000 0.246 291 I C 2.036 177.686 176.117 -0.779 0.000 1.106 291 I CA 0.954 61.603 61.300 -1.085 0.000 1.411 291 I CB -0.334 37.349 38.000 -0.528 0.000 1.082 291 I HN 0.187 nan 8.210 nan 0.000 0.420 292 L N 0.711 121.685 121.223 -0.415 0.000 2.275 292 L HA -0.179 4.164 4.340 0.005 0.000 0.215 292 L C 2.095 178.838 176.870 -0.212 0.000 1.119 292 L CA 0.813 55.514 54.840 -0.232 0.000 0.790 292 L CB -0.445 41.525 42.059 -0.149 0.000 0.919 292 L HN 0.398 nan 8.230 nan 0.000 0.443 293 Q N -1.546 118.054 119.800 -0.333 0.000 2.344 293 Q HA -0.120 4.223 4.340 0.005 0.000 0.212 293 Q C 0.950 176.877 176.000 -0.122 0.000 0.943 293 Q CA 0.487 56.155 55.803 -0.224 0.000 0.955 293 Q CB -0.188 28.407 28.738 -0.239 0.000 1.000 293 Q HN 0.333 nan 8.270 nan 0.000 0.488 294 W N -0.202 120.966 121.300 -0.220 0.000 3.103 294 W HA 0.314 4.977 4.660 0.004 0.000 0.325 294 W C 0.030 176.504 176.519 -0.075 0.000 1.170 294 W CA -0.573 56.648 57.345 -0.207 0.000 1.712 294 W CB 0.179 29.508 29.460 -0.220 0.000 1.068 294 W HN 0.273 nan 8.180 nan 0.000 0.592 295 Q N -0.108 119.769 119.800 0.128 0.000 2.461 295 Q HA -0.196 4.147 4.340 0.005 0.000 0.273 295 Q C -0.349 175.710 176.000 0.098 0.000 1.163 295 Q CA 0.863 56.715 55.803 0.082 0.000 0.929 295 Q CB -2.131 26.647 28.738 0.067 0.000 1.334 295 Q HN 0.239 nan 8.270 nan 0.000 0.499 296 L N -0.797 120.504 121.223 0.130 0.000 2.344 296 L HA 0.724 5.067 4.340 0.005 0.000 0.272 296 L C 0.649 177.521 176.870 0.003 0.000 1.035 296 L CA -0.848 54.043 54.840 0.085 0.000 0.807 296 L CB 1.178 43.321 42.059 0.139 0.000 1.237 296 L HN 0.167 nan 8.230 nan 0.000 0.442 297 A N 1.408 124.170 122.820 -0.096 0.000 2.526 297 A HA 0.304 4.627 4.320 0.005 0.000 0.267 297 A C -0.001 177.485 177.584 -0.163 0.000 1.095 297 A CA 0.272 52.214 52.037 -0.158 0.000 0.775 297 A CB -0.652 18.137 19.000 -0.352 0.000 1.036 297 A HN 0.645 nan 8.150 nan 0.000 0.510 298 T N 4.138 118.637 114.554 -0.092 0.000 2.791 298 T HA 0.431 4.784 4.350 0.005 0.000 0.288 298 T C -0.257 174.384 174.700 -0.098 0.000 0.999 298 T CA -0.250 61.802 62.100 -0.080 0.000 0.952 298 T CB 0.877 69.711 68.868 -0.057 0.000 0.938 298 T HN 0.565 nan 8.240 nan 0.000 0.444 299 L N 5.275 126.439 121.223 -0.098 0.000 2.265 299 L HA 0.494 4.836 4.340 0.005 0.000 0.288 299 L C -0.767 176.019 176.870 -0.140 0.000 1.058 299 L CA -0.760 54.014 54.840 -0.109 0.000 0.809 299 L CB 0.260 42.273 42.059 -0.077 0.000 1.179 299 L HN 0.484 nan 8.230 nan 0.000 0.429 300 I N 6.507 126.943 120.570 -0.223 0.000 2.359 300 I HA 0.411 4.584 4.170 0.005 0.000 0.294 300 I C -0.067 175.807 176.117 -0.405 0.000 0.987 300 I CA -0.306 60.797 61.300 -0.328 0.000 1.225 300 I CB 1.450 39.160 38.000 -0.483 0.000 1.366 300 I HN 0.598 nan 8.210 nan 0.000 0.466 301 L N 4.266 125.301 121.223 -0.314 0.000 2.359 301 L HA 0.706 5.049 4.340 0.005 0.000 0.256 301 L C 0.773 177.502 176.870 -0.234 0.000 1.026 301 L CA -0.617 54.055 54.840 -0.280 0.000 0.828 301 L CB 2.138 44.090 42.059 -0.177 0.000 1.406 301 L HN 0.640 nan 8.230 nan 0.000 0.413 302 G N -0.879 107.725 108.800 -0.326 0.000 3.137 302 G HA2 0.731 4.693 3.960 0.005 0.000 0.163 302 G HA3 0.731 4.693 3.960 0.005 0.000 0.163 302 G C 0.102 174.828 174.900 -0.291 0.000 1.602 302 G CA 0.223 45.005 45.100 -0.530 0.000 1.067 302 G HN 0.981 nan 8.290 nan 0.000 0.568 303 G N -1.868 106.792 108.800 -0.235 0.000 2.451 303 G HA2 0.498 4.461 3.960 0.005 0.000 0.083 303 G HA3 0.498 4.461 3.960 0.005 0.000 0.083 303 G C 0.362 175.097 174.900 -0.275 0.000 1.107 303 G CA 0.386 45.182 45.100 -0.506 0.000 1.117 303 G HN 1.362 nan 8.290 nan 0.000 0.454 304 G N -0.796 107.941 108.800 -0.105 0.000 2.599 304 G HA2 0.667 4.630 3.960 0.005 0.000 0.264 304 G HA3 0.667 4.630 3.960 0.005 0.000 0.264 304 G C 0.475 175.176 174.900 -0.331 0.000 1.200 304 G CA 0.385 45.406 45.100 -0.132 0.000 0.896 304 G HN 2.106 nan 8.290 nan 0.000 0.536 305 G N -1.229 107.043 108.800 -0.880 0.000 2.225 305 G HA2 0.149 4.112 3.960 0.005 0.000 0.184 305 G HA3 0.149 4.112 3.960 0.005 0.000 0.184 305 G C -0.455 173.963 174.900 -0.803 0.000 2.549 305 G CA -0.595 44.091 45.100 -0.689 0.000 0.925 305 G HN 0.604 nan 8.290 nan 0.000 0.550 306 Y N 0.714 121.004 120.300 -0.016 0.000 2.468 306 Y HA 0.266 4.820 4.550 0.006 0.000 0.268 306 Y C 1.347 177.217 175.900 -0.051 0.000 1.177 306 Y CA -0.049 58.054 58.100 0.005 0.000 1.265 306 Y CB 0.821 39.315 38.460 0.057 0.000 1.103 306 Y HN 0.515 nan 8.280 nan 0.000 0.522 307 N N 1.105 119.768 118.700 -0.063 0.000 2.707 307 N HA 0.214 4.957 4.740 0.005 0.000 0.235 307 N C 0.665 176.055 175.510 -0.199 0.000 1.028 307 N CA -0.079 52.907 53.050 -0.106 0.000 0.906 307 N CB 0.415 38.831 38.487 -0.118 0.000 1.131 307 N HN 0.139 nan 8.380 nan 0.000 0.509 308 L N 1.979 123.094 121.223 -0.180 0.000 1.991 308 L HA -0.300 4.043 4.340 0.005 0.000 0.221 308 L C 2.549 179.245 176.870 -0.290 0.000 1.079 308 L CA 2.014 56.718 54.840 -0.226 0.000 0.778 308 L CB -1.007 40.938 42.059 -0.191 0.000 0.893 308 L HN 0.579 nan 8.230 nan 0.000 0.437 309 A N 0.127 122.736 122.820 -0.352 0.000 1.883 309 A HA -0.246 4.077 4.320 0.005 0.000 0.217 309 A C 2.056 179.422 177.584 -0.362 0.000 1.186 309 A CA 2.328 54.046 52.037 -0.531 0.000 0.624 309 A CB -0.736 17.762 19.000 -0.836 0.000 0.822 309 A HN 0.471 nan 8.150 nan 0.000 0.444 310 N N -0.534 117.980 118.700 -0.309 0.000 2.223 310 N HA -0.088 4.655 4.740 0.005 0.000 0.185 310 N C 1.677 176.991 175.510 -0.327 0.000 1.016 310 N CA 1.839 54.736 53.050 -0.255 0.000 0.863 310 N CB -0.589 37.764 38.487 -0.224 0.000 0.983 310 N HN 0.515 nan 8.380 nan 0.000 0.429 311 T N -0.007 114.291 114.554 -0.427 0.000 2.857 311 T HA 0.035 4.388 4.350 0.005 0.000 0.266 311 T C 1.872 176.142 174.700 -0.717 0.000 1.048 311 T CA 1.092 62.760 62.100 -0.719 0.000 1.139 311 T CB -0.247 68.144 68.868 -0.796 0.000 0.874 311 T HN 0.303 nan 8.240 nan 0.000 0.455 312 A N 2.046 124.642 122.820 -0.372 0.000 1.855 312 A HA -0.095 4.228 4.320 0.005 0.000 0.215 312 A C 2.350 179.871 177.584 -0.105 0.000 1.191 312 A CA 1.315 53.260 52.037 -0.154 0.000 0.613 312 A CB -0.520 18.521 19.000 0.069 0.000 0.829 312 A HN 0.383 nan 8.150 nan 0.000 0.442 313 R N -0.981 119.494 120.500 -0.041 0.000 2.112 313 R HA -0.238 4.105 4.340 0.005 0.000 0.242 313 R C 2.439 178.682 176.300 -0.094 0.000 1.137 313 R CA 1.730 57.824 56.100 -0.009 0.000 0.944 313 R CB -1.223 29.072 30.300 -0.007 0.000 0.857 313 R HN 0.687 nan 8.270 nan 0.000 0.435 314 C N 0.050 119.224 119.300 -0.210 0.000 2.413 314 C HA -0.143 4.320 4.460 0.005 0.000 0.278 314 C C 2.413 177.364 174.990 -0.065 0.000 1.224 314 C CA 0.611 59.519 59.018 -0.184 0.000 1.732 314 C CB -1.161 26.381 27.740 -0.331 0.000 2.050 314 C HN 0.628 nan 8.230 nan 0.000 0.463 315 W N 1.089 122.144 121.300 -0.407 0.000 2.374 315 W HA -0.004 4.659 4.660 0.004 0.000 0.288 315 W C 2.912 179.152 176.519 -0.465 0.000 1.218 315 W CA 1.917 58.776 57.345 -0.809 0.000 1.245 315 W CB -1.790 26.771 29.460 -1.498 0.000 1.126 315 W HN 0.633 nan 8.180 nan 0.000 0.545 316 T N -2.565 111.951 114.554 -0.063 0.000 2.857 316 T HA -0.259 4.094 4.350 0.005 0.000 0.266 316 T C 1.794 176.456 174.700 -0.065 0.000 1.048 316 T CA 1.354 63.423 62.100 -0.052 0.000 1.139 316 T CB -0.904 67.888 68.868 -0.128 0.000 0.874 316 T HN 0.116 nan 8.240 nan 0.000 0.455 317 Y N 2.058 122.262 120.300 -0.161 0.000 2.097 317 Y HA 0.006 4.558 4.550 0.005 0.000 0.282 317 Y C 2.174 178.050 175.900 -0.041 0.000 1.152 317 Y CA 1.367 59.382 58.100 -0.141 0.000 1.136 317 Y CB -0.596 37.791 38.460 -0.122 0.000 0.975 317 Y HN 0.164 nan 8.280 nan 0.000 0.498 318 L N -0.573 120.708 121.223 0.096 0.000 2.043 318 L HA -0.306 4.037 4.340 0.005 0.000 0.212 318 L C 2.322 179.252 176.870 0.099 0.000 1.075 318 L CA 2.053 56.955 54.840 0.102 0.000 0.752 318 L CB -1.057 41.190 42.059 0.313 0.000 0.891 318 L HN 0.293 nan 8.230 nan 0.000 0.432 319 T N -0.485 114.196 114.554 0.212 0.000 2.759 319 T HA -0.147 4.206 4.350 0.005 0.000 0.269 319 T C 1.764 176.451 174.700 -0.021 0.000 1.042 319 T CA 1.342 63.556 62.100 0.190 0.000 1.140 319 T CB -0.477 68.530 68.868 0.231 0.000 0.864 319 T HN 0.597 nan 8.240 nan 0.000 0.455 320 G N 0.672 109.388 108.800 -0.140 0.000 2.422 320 G HA2 -0.121 3.842 3.960 0.005 0.000 0.218 320 G HA3 -0.121 3.842 3.960 0.005 0.000 0.218 320 G C 1.671 176.423 174.900 -0.248 0.000 1.140 320 G CA 0.520 45.490 45.100 -0.216 0.000 0.775 320 G HN 0.434 nan 8.290 nan 0.000 0.545 321 V N 1.130 120.847 119.914 -0.329 0.000 2.427 321 V HA -0.112 4.011 4.120 0.005 0.000 0.248 321 V C 2.732 178.744 176.094 -0.137 0.000 1.051 321 V CA 1.322 63.459 62.300 -0.270 0.000 1.048 321 V CB -0.265 31.397 31.823 -0.268 0.000 0.666 321 V HN 0.406 nan 8.190 nan 0.000 0.456 322 I N -0.708 119.808 120.570 -0.090 0.000 2.439 322 I HA -0.149 4.024 4.170 0.005 0.000 0.251 322 I C 1.692 177.773 176.117 -0.060 0.000 1.139 322 I CA 0.991 62.254 61.300 -0.062 0.000 1.438 322 I CB -0.153 37.824 38.000 -0.039 0.000 1.085 322 I HN 0.265 nan 8.210 nan 0.000 0.427 323 L N 0.694 121.879 121.223 -0.064 0.000 2.627 323 L HA 0.225 4.568 4.340 0.005 0.000 0.232 323 L C 1.791 178.628 176.870 -0.055 0.000 1.150 323 L CA 0.809 55.618 54.840 -0.051 0.000 0.917 323 L CB -1.060 40.972 42.059 -0.045 0.000 1.104 323 L HN 0.397 nan 8.230 nan 0.000 0.445 324 G N -0.610 108.148 108.800 -0.070 0.000 2.412 324 G HA2 -0.424 3.539 3.960 0.005 0.000 0.252 324 G HA3 -0.424 3.539 3.960 0.005 0.000 0.252 324 G C 0.900 175.760 174.900 -0.066 0.000 1.038 324 G CA 0.777 45.839 45.100 -0.064 0.000 0.628 324 G HN 0.430 nan 8.290 nan 0.000 0.531 325 K N 1.641 122.003 120.400 -0.064 0.000 2.295 325 K HA 0.464 4.787 4.320 0.005 0.000 0.270 325 K C 0.488 177.041 176.600 -0.079 0.000 1.011 325 K CA 0.483 56.738 56.287 -0.054 0.000 0.953 325 K CB 0.398 32.877 32.500 -0.034 0.000 0.956 325 K HN 0.367 nan 8.250 nan 0.000 0.477 326 T N 3.349 117.876 114.554 -0.045 0.000 2.756 326 T HA 0.325 4.678 4.350 0.005 0.000 0.290 326 T C -0.213 174.488 174.700 0.002 0.000 0.985 326 T CA -1.007 61.072 62.100 -0.036 0.000 0.955 326 T CB 0.421 69.287 68.868 -0.003 0.000 0.930 326 T HN 0.303 nan 8.240 nan 0.000 0.451 327 L N 3.646 124.862 121.223 -0.011 0.000 2.467 327 L HA 0.368 4.710 4.340 0.005 0.000 0.270 327 L C 1.209 178.169 176.870 0.151 0.000 1.205 327 L CA 0.319 55.188 54.840 0.048 0.000 0.828 327 L CB 0.576 42.522 42.059 -0.189 0.000 1.101 327 L HN 0.860 nan 8.230 nan 0.000 0.479 328 S N 0.109 115.978 115.700 0.283 0.000 2.558 328 S HA 0.014 4.487 4.470 0.005 0.000 0.288 328 S C 1.217 175.958 174.600 0.235 0.000 1.318 328 S CA 0.043 58.373 58.200 0.217 0.000 1.056 328 S CB 0.357 63.651 63.200 0.156 0.000 0.853 328 S HN 0.744 nan 8.310 nan 0.000 0.505 329 S N 2.401 118.187 115.700 0.142 0.000 2.607 329 S HA 0.064 4.537 4.470 0.005 0.000 0.224 329 S C 0.106 174.788 174.600 0.136 0.000 0.969 329 S CA -0.183 58.091 58.200 0.124 0.000 0.927 329 S CB -0.322 62.925 63.200 0.079 0.000 0.772 329 S HN 0.797 nan 8.310 nan 0.000 0.533 330 E N 1.604 121.889 120.200 0.142 0.000 2.199 330 E HA 0.367 4.720 4.350 0.005 0.000 0.265 330 E C -0.604 176.072 176.600 0.127 0.000 0.882 330 E CA -1.128 55.354 56.400 0.138 0.000 0.759 330 E CB 0.950 30.708 29.700 0.097 0.000 1.148 330 E HN 0.065 nan 8.360 nan 0.000 0.412 331 I N 3.736 124.421 120.570 0.192 0.000 2.742 331 I HA 0.035 4.208 4.170 0.005 0.000 0.287 331 I C -1.995 174.171 176.117 0.081 0.000 1.186 331 I CA -1.491 59.890 61.300 0.136 0.000 1.417 331 I CB -0.708 37.377 38.000 0.141 0.000 1.377 331 I HN 0.251 nan 8.210 nan 0.000 0.556 332 P HA 0.129 nan 4.420 nan 0.000 0.277 332 P C -0.542 176.638 177.300 -0.200 0.000 1.240 332 P CA -0.481 62.437 63.100 -0.304 0.000 0.798 332 P CB 0.622 32.024 31.700 -0.496 0.000 0.979 333 D N 1.789 121.928 120.400 -0.436 0.000 2.424 333 D HA 0.117 4.760 4.640 0.005 0.000 0.244 333 D C -0.085 176.198 176.300 -0.028 0.000 1.134 333 D CA 0.870 54.569 54.000 -0.502 0.000 0.881 333 D CB 0.244 40.689 40.800 -0.592 0.000 1.191 333 D HN 0.473 nan 8.370 nan 0.000 0.445 334 H N 0.658 119.671 119.070 -0.096 0.000 2.863 334 H HA 0.222 4.781 4.556 0.005 0.000 0.274 334 H C 0.439 175.741 175.328 -0.043 0.000 1.457 334 H CA -0.685 55.324 56.048 -0.065 0.000 1.151 334 H CB 0.180 29.916 29.762 -0.044 0.000 1.844 334 H HN 0.420 nan 8.280 nan 0.000 0.562 335 E N -0.041 119.986 120.200 -0.289 0.000 2.108 335 E HA -0.171 4.182 4.350 0.005 0.000 0.203 335 E C 0.345 176.502 176.600 -0.739 0.000 1.022 335 E CA 2.477 58.519 56.400 -0.596 0.000 0.823 335 E CB -0.152 28.995 29.700 -0.922 0.000 0.744 335 E HN 0.413 nan 8.360 nan 0.000 0.456 336 F N -0.988 118.751 119.950 -0.353 0.000 2.684 336 F HA 0.165 4.695 4.527 0.005 0.000 0.298 336 F C 1.051 176.785 175.800 -0.109 0.000 1.120 336 F CA -0.703 57.212 58.000 -0.142 0.000 1.332 336 F CB 0.148 39.212 39.000 0.107 0.000 0.986 336 F HN -0.004 nan 8.300 nan 0.000 0.524 337 F N 2.033 121.734 119.950 -0.415 0.000 2.115 337 F HA -0.288 4.242 4.527 0.005 0.000 0.300 337 F C 2.616 178.630 175.800 0.357 0.000 1.092 337 F CA 2.191 60.178 58.000 -0.023 0.000 1.245 337 F CB -0.700 38.258 39.000 -0.070 0.000 0.995 337 F HN 0.097 nan 8.300 nan 0.000 0.481 338 T N -2.094 112.530 114.554 0.117 0.000 3.163 338 T HA 0.185 4.537 4.350 0.005 0.000 0.260 338 T C 1.525 176.298 174.700 0.122 0.000 1.156 338 T CA 0.514 62.687 62.100 0.122 0.000 1.072 338 T CB -0.612 68.329 68.868 0.123 0.000 0.937 338 T HN 0.302 nan 8.240 nan 0.000 0.528 339 A N -0.084 122.817 122.820 0.135 0.000 2.348 339 A HA 0.391 4.713 4.320 0.005 0.000 0.224 339 A C 0.051 177.450 177.584 -0.308 0.000 1.227 339 A CA -0.512 51.491 52.037 -0.056 0.000 0.885 339 A CB -0.283 18.682 19.000 -0.059 0.000 0.933 339 A HN 0.555 nan 8.150 nan 0.000 0.506 340 Y N 1.408 121.558 120.300 -0.249 0.000 2.636 340 Y HA 0.426 4.979 4.550 0.005 0.000 0.334 340 Y C 1.625 177.070 175.900 -0.758 0.000 1.286 340 Y CA 0.008 57.880 58.100 -0.381 0.000 1.688 340 Y CB -0.590 37.746 38.460 -0.207 0.000 1.662 340 Y HN 0.462 nan 8.280 nan 0.000 0.465 341 G N 3.758 112.267 108.800 -0.485 0.000 2.561 341 G HA2 -0.291 3.672 3.960 0.005 0.000 0.360 341 G HA3 -0.291 3.672 3.960 0.005 0.000 0.360 341 G C -1.411 173.113 174.900 -0.627 0.000 1.328 341 G CA -0.018 44.831 45.100 -0.420 0.000 0.918 341 G HN 0.466 nan 8.290 nan 0.000 0.542 342 P HA 0.097 nan 4.420 nan 0.000 0.252 342 P C 0.941 178.168 177.300 -0.122 0.000 1.218 342 P CA 1.506 64.486 63.100 -0.200 0.000 0.807 342 P CB 0.187 31.846 31.700 -0.070 0.000 1.072 343 D N -0.747 119.521 120.400 -0.219 0.000 2.162 343 D HA -0.179 4.464 4.640 0.005 0.000 0.205 343 D C 0.182 176.540 176.300 0.096 0.000 0.964 343 D CA 0.357 54.337 54.000 -0.033 0.000 0.847 343 D CB -1.037 39.733 40.800 -0.049 0.000 0.988 343 D HN 0.063 nan 8.370 nan 0.000 0.480 344 Y N 0.157 120.478 120.300 0.035 0.000 3.589 344 Y HA -0.223 4.330 4.550 0.005 0.000 0.218 344 Y C 0.016 175.981 175.900 0.109 0.000 1.234 344 Y CA 0.405 58.536 58.100 0.052 0.000 1.576 344 Y CB -2.234 36.229 38.460 0.005 0.000 1.487 344 Y HN 0.145 nan 8.280 nan 0.000 0.616 345 V N -3.095 116.913 119.914 0.157 0.000 2.864 345 V HA 0.587 4.710 4.120 0.005 0.000 0.314 345 V C 0.709 176.877 176.094 0.125 0.000 1.073 345 V CA -1.043 61.340 62.300 0.139 0.000 0.956 345 V CB 1.945 33.821 31.823 0.088 0.000 1.023 345 V HN 0.049 nan 8.190 nan 0.000 0.435 346 L N 1.056 122.354 121.223 0.124 0.000 2.093 346 L HA 0.197 4.540 4.340 0.005 0.000 0.208 346 L C 1.218 178.082 176.870 -0.010 0.000 1.085 346 L CA 1.587 56.478 54.840 0.086 0.000 0.755 346 L CB -0.638 41.475 42.059 0.090 0.000 0.904 346 L HN 0.915 nan 8.230 nan 0.000 0.435 347 E N 0.141 120.325 120.200 -0.027 0.000 2.392 347 E HA 0.293 4.646 4.350 0.005 0.000 0.264 347 E C -0.478 176.072 176.600 -0.084 0.000 1.024 347 E CA 0.436 56.782 56.400 -0.089 0.000 0.903 347 E CB 0.558 30.220 29.700 -0.065 0.000 0.963 347 E HN 0.217 nan 8.360 nan 0.000 0.432 348 I N 1.873 122.369 120.570 -0.122 0.000 2.441 348 I HA 0.266 4.439 4.170 0.005 0.000 0.295 348 I C -0.189 175.870 176.117 -0.097 0.000 0.994 348 I CA -0.853 60.382 61.300 -0.108 0.000 1.144 348 I CB 1.847 39.768 38.000 -0.132 0.000 1.314 348 I HN 0.436 nan 8.210 nan 0.000 0.445 349 T N 3.449 117.958 114.554 -0.076 0.000 2.794 349 T HA 0.519 4.872 4.350 0.005 0.000 0.280 349 T C -2.258 172.407 174.700 -0.058 0.000 0.987 349 T CA -1.795 60.268 62.100 -0.063 0.000 0.993 349 T CB 1.148 69.988 68.868 -0.047 0.000 0.939 349 T HN 0.309 nan 8.240 nan 0.000 0.449 350 P HA 0.179 nan 4.420 nan 0.000 0.269 350 P C 0.288 177.566 177.300 -0.035 0.000 1.215 350 P CA -0.362 62.711 63.100 -0.045 0.000 0.780 350 P CB 0.636 32.312 31.700 -0.041 0.000 0.898 351 S N 0.801 116.483 115.700 -0.029 0.000 2.634 351 S HA 0.124 4.597 4.470 0.005 0.000 0.261 351 S C 0.288 174.877 174.600 -0.019 0.000 1.271 351 S CA -0.621 57.564 58.200 -0.024 0.000 0.985 351 S CB -0.054 63.134 63.200 -0.020 0.000 0.968 351 S HN 0.556 nan 8.310 nan 0.000 0.568 352 C N 1.984 121.274 119.300 -0.016 0.000 2.694 352 C HA 0.491 4.954 4.460 0.005 0.000 0.517 352 C C 0.906 175.890 174.990 -0.011 0.000 1.184 352 C CA -0.646 58.364 59.018 -0.014 0.000 1.476 352 C CB -2.390 25.343 27.740 -0.013 0.000 1.743 352 C HN 0.671 nan 8.230 nan 0.000 0.612 353 R N 2.093 122.588 120.500 -0.009 0.000 2.720 353 R HA 0.556 4.898 4.340 0.005 0.000 0.272 353 R C -2.252 174.044 176.300 -0.007 0.000 0.991 353 R CA -1.080 55.016 56.100 -0.006 0.000 1.010 353 R CB 0.878 31.177 30.300 -0.002 0.000 1.141 353 R HN 0.311 nan 8.270 nan 0.000 0.494 354 P HA 0.016 nan 4.420 nan 0.000 0.275 354 P C -1.117 176.178 177.300 -0.008 0.000 1.228 354 P CA -0.216 62.880 63.100 -0.007 0.000 0.786 354 P CB 0.732 32.429 31.700 -0.005 0.000 0.927 355 D N 2.407 122.799 120.400 -0.013 0.000 2.422 355 D HA 0.052 4.695 4.640 0.005 0.000 0.227 355 D C 0.540 176.830 176.300 -0.017 0.000 1.190 355 D CA -0.260 53.727 54.000 -0.021 0.000 0.905 355 D CB 0.250 41.033 40.800 -0.027 0.000 1.034 355 D HN 0.185 nan 8.370 nan 0.000 0.507 356 R N 3.217 123.710 120.500 -0.013 0.000 2.535 356 R HA 0.056 4.399 4.340 0.005 0.000 0.233 356 R C 0.348 176.644 176.300 -0.007 0.000 1.202 356 R CA 0.043 56.140 56.100 -0.005 0.000 1.205 356 R CB 0.019 30.321 30.300 0.003 0.000 1.153 356 R HN 0.385 nan 8.270 nan 0.000 0.512 357 N N 1.265 119.953 118.700 -0.021 0.000 2.420 357 N HA -0.096 4.647 4.740 0.005 0.000 0.185 357 N C -0.669 174.835 175.510 -0.009 0.000 1.033 357 N CA 0.464 53.498 53.050 -0.026 0.000 0.879 357 N CB 0.215 38.666 38.487 -0.061 0.000 1.071 357 N HN 0.124 nan 8.380 nan 0.000 0.437 358 E N -0.884 119.312 120.200 -0.006 0.000 4.675 358 E HA -0.161 4.191 4.350 0.005 0.000 0.163 358 E C -2.244 174.372 176.600 0.027 0.000 1.720 358 E CA 0.266 56.674 56.400 0.012 0.000 1.052 358 E CB -2.287 27.428 29.700 0.026 0.000 1.047 358 E HN 0.151 nan 8.360 nan 0.000 0.344 359 P HA -0.397 nan 4.420 nan 0.000 0.238 359 P C 1.047 178.368 177.300 0.035 0.000 1.099 359 P CA 2.598 65.706 63.100 0.013 0.000 0.982 359 P CB -0.263 31.450 31.700 0.020 0.000 0.727 360 H N -1.289 117.770 119.070 -0.017 0.000 2.269 360 H HA -0.121 4.438 4.556 0.005 0.000 0.299 360 H C 2.181 177.504 175.328 -0.008 0.000 1.058 360 H CA 2.413 58.455 56.048 -0.011 0.000 1.246 360 H CB -0.657 29.102 29.762 -0.006 0.000 1.376 360 H HN -0.222 nan 8.280 nan 0.000 0.503 361 R N 1.028 121.467 120.500 -0.102 0.000 2.140 361 R HA -0.148 4.195 4.340 0.005 0.000 0.250 361 R C 2.683 178.893 176.300 -0.149 0.000 1.150 361 R CA 2.015 58.028 56.100 -0.144 0.000 0.966 361 R CB -1.279 29.016 30.300 -0.009 0.000 0.869 361 R HN 0.741 nan 8.270 nan 0.000 0.445 362 I N -0.839 119.666 120.570 -0.108 0.000 2.252 362 I HA -0.226 3.947 4.170 0.005 0.000 0.245 362 I C 2.243 178.288 176.117 -0.120 0.000 1.102 362 I CA 1.751 62.985 61.300 -0.110 0.000 1.385 362 I CB -0.441 37.499 38.000 -0.101 0.000 1.064 362 I HN 0.378 nan 8.210 nan 0.000 0.414 363 Q N 0.427 120.152 119.800 -0.125 0.000 2.084 363 Q HA -0.265 4.078 4.340 0.005 0.000 0.202 363 Q C 2.418 178.338 176.000 -0.132 0.000 0.978 363 Q CA 1.632 57.369 55.803 -0.110 0.000 0.844 363 Q CB -0.173 28.516 28.738 -0.082 0.000 0.898 363 Q HN 0.600 nan 8.270 nan 0.000 0.426 364 Q N 0.362 120.025 119.800 -0.228 0.000 2.002 364 Q HA -0.179 4.163 4.340 0.005 0.000 0.204 364 Q C 2.090 178.057 176.000 -0.055 0.000 0.988 364 Q CA 1.334 57.012 55.803 -0.208 0.000 0.843 364 Q CB -0.217 28.313 28.738 -0.346 0.000 0.908 364 Q HN 0.445 nan 8.270 nan 0.000 0.420 365 I N 1.098 121.630 120.570 -0.064 0.000 2.335 365 I HA -0.274 3.899 4.170 0.005 0.000 0.251 365 I C 2.488 178.591 176.117 -0.023 0.000 1.129 365 I CA 0.879 62.156 61.300 -0.038 0.000 1.402 365 I CB -1.275 36.660 38.000 -0.107 0.000 1.069 365 I HN 0.260 nan 8.210 nan 0.000 0.424 366 L N 0.654 121.847 121.223 -0.050 0.000 2.056 366 L HA -0.198 4.144 4.340 0.005 0.000 0.207 366 L C 2.322 179.188 176.870 -0.007 0.000 1.078 366 L CA 1.379 56.191 54.840 -0.047 0.000 0.749 366 L CB -0.266 41.750 42.059 -0.071 0.000 0.901 366 L HN 0.291 nan 8.230 nan 0.000 0.433 367 N N -0.766 117.934 118.700 -0.001 0.000 2.188 367 N HA -0.239 4.504 4.740 0.005 0.000 0.184 367 N C 1.724 177.269 175.510 0.058 0.000 1.018 367 N CA 1.145 54.198 53.050 0.006 0.000 0.858 367 N CB -0.435 38.040 38.487 -0.019 0.000 0.989 367 N HN 0.330 nan 8.380 nan 0.000 0.426 368 Y N 2.062 122.327 120.300 -0.058 0.000 2.128 368 Y HA -0.102 4.451 4.550 0.005 0.000 0.284 368 Y C 2.339 178.220 175.900 -0.033 0.000 1.154 368 Y CA 1.033 59.108 58.100 -0.042 0.000 1.149 368 Y CB -0.680 37.751 38.460 -0.048 0.000 0.976 368 Y HN 0.006 nan 8.280 nan 0.000 0.505 369 I N -0.050 120.642 120.570 0.204 0.000 2.252 369 I HA -0.284 3.888 4.170 0.005 0.000 0.245 369 I C 2.571 178.725 176.117 0.062 0.000 1.102 369 I CA 1.539 62.895 61.300 0.093 0.000 1.385 369 I CB -0.453 37.544 38.000 -0.006 0.000 1.064 369 I HN 0.203 nan 8.210 nan 0.000 0.414 370 K N 0.768 121.189 120.400 0.035 0.000 2.127 370 K HA -0.214 4.109 4.320 0.005 0.000 0.208 370 K C 1.930 178.524 176.600 -0.009 0.000 1.047 370 K CA 1.822 58.111 56.287 0.003 0.000 0.927 370 K CB -0.479 32.017 32.500 -0.006 0.000 0.716 370 K HN 0.515 nan 8.250 nan 0.000 0.450 371 G N 0.974 109.777 108.800 0.005 0.000 2.433 371 G HA2 -0.244 3.718 3.960 0.005 0.000 0.216 371 G HA3 -0.244 3.718 3.960 0.005 0.000 0.216 371 G C 0.353 175.214 174.900 -0.066 0.000 1.186 371 G CA 0.722 45.802 45.100 -0.033 0.000 0.779 371 G HN 0.486 nan 8.290 nan 0.000 0.543 372 N N 0.679 119.382 118.700 0.006 0.000 2.797 372 N HA 0.199 4.942 4.740 0.005 0.000 0.317 372 N C -1.398 174.032 175.510 -0.133 0.000 1.198 372 N CA -0.318 52.711 53.050 -0.035 0.000 1.176 372 N CB 0.018 38.642 38.487 0.229 0.000 1.446 372 N HN 0.050 nan 8.380 nan 0.000 0.523 373 L N 1.701 122.790 121.223 -0.223 0.000 2.404 373 L HA 0.448 4.791 4.340 0.005 0.000 0.272 373 L C -0.402 176.341 176.870 -0.212 0.000 0.980 373 L CA -0.254 54.481 54.840 -0.175 0.000 0.836 373 L CB 1.559 43.557 42.059 -0.101 0.000 1.238 373 L HN 0.173 nan 8.230 nan 0.000 0.408 374 K N 1.000 121.285 120.400 -0.192 0.000 2.533 374 K HA 0.983 5.306 4.320 0.005 0.000 0.284 374 K C -1.124 175.451 176.600 -0.042 0.000 1.025 374 K CA -0.885 55.325 56.287 -0.128 0.000 0.900 374 K CB 2.163 34.566 32.500 -0.161 0.000 1.519 374 K HN 0.675 nan 8.250 nan 0.000 0.432 375 H N 0.000 119.091 119.070 0.036 0.000 2.539 375 H HA 0.000 4.559 4.556 0.005 0.000 0.296 375 H CA 0.000 nan 56.048 nan 0.000 1.023 375 H CB 0.000 nan 29.762 nan 0.000 1.292 375 H HN 0.000 nan 8.280 nan 0.000 0.496