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 3ag2_1_O DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.477 177.584 -0.178 0.000 1.274 2 A CA 0.000 51.904 52.037 -0.222 0.000 0.836 2 A CB 0.000 18.869 19.000 -0.219 0.000 0.831 3 Y N -0.501 119.783 120.300 -0.027 0.000 2.602 3 Y HA 0.857 5.407 4.550 0.000 0.000 0.330 3 Y C -2.697 173.186 175.900 -0.027 0.000 1.114 3 Y CA -3.362 54.719 58.100 -0.031 0.000 1.182 3 Y CB -0.371 38.076 38.460 -0.021 0.000 1.305 3 Y HN 0.426 nan 8.280 nan 0.000 0.502 4 P HA 0.095 nan 4.420 nan 0.000 0.266 4 P C -0.404 176.964 177.300 0.114 0.000 1.195 4 P CA 0.530 63.678 63.100 0.081 0.000 0.768 4 P CB 0.222 31.965 31.700 0.072 0.000 0.838 5 M N -1.288 118.334 119.600 0.036 0.000 2.612 5 M HA -0.291 4.189 4.480 0.000 0.000 0.194 5 M C 0.293 176.613 176.300 0.035 0.000 0.530 5 M CA 0.827 56.146 55.300 0.032 0.000 0.548 5 M CB -1.437 31.195 32.600 0.053 0.000 2.013 5 M HN 0.514 nan 8.290 nan 0.000 0.711 6 Q N 0.800 120.562 119.800 -0.064 0.000 2.364 6 Q HA 0.239 4.579 4.340 0.000 0.000 0.267 6 Q C 0.722 176.665 176.000 -0.096 0.000 0.999 6 Q CA -0.021 55.695 55.803 -0.145 0.000 0.886 6 Q CB 0.760 29.104 28.738 -0.657 0.000 1.243 6 Q HN 0.617 nan 8.270 nan 0.000 0.415 7 L N 2.491 123.695 121.223 -0.031 0.000 2.388 7 L HA 0.336 4.676 4.340 0.000 0.000 0.209 7 L C 1.098 177.910 176.870 -0.097 0.000 1.061 7 L CA 0.491 55.309 54.840 -0.036 0.000 0.834 7 L CB 0.068 42.141 42.059 0.023 0.000 1.029 7 L HN 0.769 nan 8.230 nan 0.000 0.473 8 G N -1.027 107.718 108.800 -0.090 0.000 3.122 8 G HA2 0.416 4.376 3.960 0.000 0.000 0.180 8 G HA3 0.416 4.376 3.960 0.000 0.000 0.180 8 G C -0.932 173.818 174.900 -0.250 0.000 1.279 8 G CA -0.596 44.395 45.100 -0.181 0.000 0.987 8 G HN -0.176 nan 8.290 nan 0.000 0.589 9 F N 0.851 120.761 119.950 -0.067 0.000 2.450 9 F HA 0.263 4.790 4.527 0.000 0.000 0.339 9 F C 1.354 177.135 175.800 -0.031 0.000 1.146 9 F CA -0.165 57.788 58.000 -0.078 0.000 1.267 9 F CB 0.730 39.679 39.000 -0.085 0.000 1.178 9 F HN 0.231 nan 8.300 nan 0.000 0.585 10 Q N 1.224 121.129 119.800 0.175 0.000 2.369 10 Q HA -0.039 4.301 4.340 0.000 0.000 0.295 10 Q C -0.750 175.351 176.000 0.169 0.000 1.075 10 Q CA -0.232 55.660 55.803 0.150 0.000 0.941 10 Q CB 0.206 29.014 28.738 0.116 0.000 1.260 10 Q HN 0.443 nan 8.270 nan 0.000 0.417 11 D N 0.935 121.443 120.400 0.180 0.000 2.525 11 D HA 0.074 4.714 4.640 0.000 0.000 0.235 11 D C -0.460 175.883 176.300 0.072 0.000 1.137 11 D CA 0.366 54.442 54.000 0.127 0.000 0.868 11 D CB 0.464 41.343 40.800 0.130 0.000 1.180 11 D HN 0.563 nan 8.370 nan 0.000 0.465 12 A N 2.429 125.261 122.820 0.019 0.000 2.488 12 A HA 0.237 4.557 4.320 0.000 0.000 0.249 12 A C 1.170 178.727 177.584 -0.045 0.000 1.083 12 A CA 0.009 52.025 52.037 -0.035 0.000 0.768 12 A CB 0.309 19.274 19.000 -0.059 0.000 1.017 12 A HN 0.576 nan 8.150 nan 0.000 0.496 13 T N 1.142 115.628 114.554 -0.113 0.000 3.023 13 T HA 0.119 4.469 4.350 0.000 0.000 0.249 13 T C 0.980 175.559 174.700 -0.201 0.000 1.050 13 T CA 0.980 62.948 62.100 -0.221 0.000 1.088 13 T CB -0.086 68.474 68.868 -0.513 0.000 0.946 13 T HN 0.922 nan 8.240 nan 0.000 0.480 14 S N 0.868 116.475 115.700 -0.155 0.000 2.664 14 S HA 0.492 4.962 4.470 0.000 0.000 0.304 14 S C -2.454 172.101 174.600 -0.074 0.000 1.099 14 S CA -1.511 56.620 58.200 -0.115 0.000 1.003 14 S CB 2.029 65.160 63.200 -0.115 0.000 1.092 14 S HN -0.190 nan 8.310 nan 0.000 0.525 15 P HA 0.007 nan 4.420 nan 0.000 0.217 15 P C 1.361 178.646 177.300 -0.025 0.000 1.150 15 P CA 0.538 63.623 63.100 -0.025 0.000 0.832 15 P CB 0.035 31.723 31.700 -0.020 0.000 0.787 16 I N -1.364 119.180 120.570 -0.044 0.000 2.252 16 I HA -0.175 3.995 4.170 0.000 0.000 0.245 16 I C 2.115 178.188 176.117 -0.073 0.000 1.102 16 I CA 1.571 62.840 61.300 -0.051 0.000 1.385 16 I CB -0.912 37.054 38.000 -0.057 0.000 1.064 16 I HN 0.034 nan 8.210 nan 0.000 0.414 17 M N 0.917 120.459 119.600 -0.096 0.000 2.149 17 M HA -0.231 4.249 4.480 0.000 0.000 0.261 17 M C 2.081 178.300 176.300 -0.134 0.000 1.064 17 M CA 1.724 56.940 55.300 -0.141 0.000 1.102 17 M CB -0.657 31.858 32.600 -0.142 0.000 1.369 17 M HN 0.163 nan 8.290 nan 0.000 0.408 18 E N -0.658 119.495 120.200 -0.078 0.000 2.085 18 E HA -0.276 4.074 4.350 0.000 0.000 0.194 18 E C 1.870 178.459 176.600 -0.019 0.000 0.994 18 E CA 1.567 57.933 56.400 -0.057 0.000 0.801 18 E CB -0.083 29.632 29.700 0.026 0.000 0.743 18 E HN 0.486 nan 8.360 nan 0.000 0.453 19 E N 0.542 120.768 120.200 0.044 0.000 2.077 19 E HA -0.140 4.210 4.350 0.000 0.000 0.193 19 E C 2.053 178.706 176.600 0.088 0.000 0.989 19 E CA 0.901 57.366 56.400 0.108 0.000 0.800 19 E CB -0.203 29.519 29.700 0.037 0.000 0.746 19 E HN 0.296 nan 8.360 nan 0.000 0.452 20 L N -0.230 120.985 121.223 -0.013 0.000 2.093 20 L HA -0.127 4.213 4.340 0.000 0.000 0.208 20 L C 2.390 179.235 176.870 -0.042 0.000 1.085 20 L CA 0.632 55.467 54.840 -0.008 0.000 0.755 20 L CB -0.360 41.592 42.059 -0.178 0.000 0.904 20 L HN 0.197 nan 8.230 nan 0.000 0.435 21 L N -1.048 120.066 121.223 -0.182 0.000 2.042 21 L HA -0.253 4.087 4.340 0.000 0.000 0.210 21 L C 2.774 179.591 176.870 -0.089 0.000 1.076 21 L CA 1.170 55.909 54.840 -0.168 0.000 0.749 21 L CB -0.911 40.995 42.059 -0.256 0.000 0.893 21 L HN 0.393 nan 8.230 nan 0.000 0.432 22 H N -1.151 117.987 119.070 0.112 0.000 2.357 22 H HA -0.170 4.386 4.556 0.000 0.000 0.301 22 H C 2.098 177.525 175.328 0.165 0.000 1.082 22 H CA 1.613 57.734 56.048 0.121 0.000 1.342 22 H CB -0.438 29.376 29.762 0.088 0.000 1.389 22 H HN 0.321 nan 8.280 nan 0.000 0.511 23 F N 1.429 121.471 119.950 0.154 0.000 2.134 23 F HA -0.240 4.287 4.527 0.000 0.000 0.299 23 F C 2.935 178.845 175.800 0.184 0.000 1.097 23 F CA 1.610 59.694 58.000 0.141 0.000 1.264 23 F CB -0.236 38.816 39.000 0.086 0.000 1.001 23 F HN 0.194 nan 8.300 nan 0.000 0.479 24 H N 0.139 119.189 119.070 -0.033 0.000 2.353 24 H HA -0.176 4.380 4.556 0.000 0.000 0.300 24 H C 1.602 176.879 175.328 -0.084 0.000 1.090 24 H CA 2.046 58.037 56.048 -0.096 0.000 1.327 24 H CB -0.371 29.508 29.762 0.195 0.000 1.383 24 H HN 0.273 nan 8.280 nan 0.000 0.508 25 D N -0.326 120.043 120.400 -0.053 0.000 2.133 25 D HA -0.182 4.458 4.640 0.000 0.000 0.195 25 D C 2.174 178.413 176.300 -0.103 0.000 0.997 25 D CA 1.588 55.552 54.000 -0.060 0.000 0.840 25 D CB -0.671 40.187 40.800 0.097 0.000 0.947 25 D HN 0.588 nan 8.370 nan 0.000 0.452 26 H N 0.102 119.081 119.070 -0.151 0.000 2.319 26 H HA -0.079 4.477 4.556 0.000 0.000 0.299 26 H C 1.786 176.962 175.328 -0.253 0.000 1.092 26 H CA 2.547 58.506 56.048 -0.148 0.000 1.302 26 H CB -0.232 29.480 29.762 -0.083 0.000 1.373 26 H HN -0.019 nan 8.280 nan 0.000 0.497 27 T N 0.853 115.103 114.554 -0.508 0.000 2.857 27 T HA -0.078 4.272 4.350 0.000 0.000 0.266 27 T C 1.986 176.390 174.700 -0.493 0.000 1.048 27 T CA 0.965 62.733 62.100 -0.555 0.000 1.139 27 T CB -0.353 68.140 68.868 -0.626 0.000 0.874 27 T HN 0.202 nan 8.240 nan 0.000 0.455 28 L N 1.166 122.037 121.223 -0.586 0.000 2.083 28 L HA 0.097 4.437 4.340 0.000 0.000 0.209 28 L C 2.275 178.850 176.870 -0.492 0.000 1.083 28 L CA 1.605 56.048 54.840 -0.662 0.000 0.752 28 L CB -0.688 40.886 42.059 -0.809 0.000 0.899 28 L HN 0.246 nan 8.230 nan 0.000 0.433 29 M N -1.140 118.293 119.600 -0.278 0.000 2.080 29 M HA -0.251 4.229 4.480 0.000 0.000 0.260 29 M C 2.207 178.452 176.300 -0.093 0.000 1.068 29 M CA 2.063 57.312 55.300 -0.086 0.000 1.109 29 M CB -0.171 32.389 32.600 -0.067 0.000 1.342 29 M HN 0.330 nan 8.290 nan 0.000 0.405 30 I N -0.576 119.870 120.570 -0.207 0.000 2.163 30 I HA -0.298 3.872 4.170 0.000 0.000 0.243 30 I C 2.260 178.308 176.117 -0.114 0.000 1.085 30 I CA 1.195 62.398 61.300 -0.162 0.000 1.347 30 I CB -0.565 37.298 38.000 -0.228 0.000 1.044 30 I HN 0.134 nan 8.210 nan 0.000 0.408 31 V N 0.682 120.487 119.914 -0.182 0.000 2.287 31 V HA -0.326 3.794 4.120 0.000 0.000 0.248 31 V C 2.269 178.335 176.094 -0.046 0.000 1.053 31 V CA 2.117 64.322 62.300 -0.158 0.000 1.027 31 V CB -0.735 30.919 31.823 -0.283 0.000 0.646 31 V HN 0.307 nan 8.190 nan 0.000 0.447 32 F N -1.181 118.721 119.950 -0.080 0.000 2.075 32 F HA -0.213 4.314 4.527 0.000 0.000 0.297 32 F C 2.304 178.074 175.800 -0.049 0.000 1.113 32 F CA 0.950 58.914 58.000 -0.060 0.000 1.218 32 F CB -0.262 38.700 39.000 -0.062 0.000 0.984 32 F HN 0.138 nan 8.300 nan 0.000 0.472 33 L N 0.239 121.557 121.223 0.157 0.000 2.079 33 L HA -0.222 4.118 4.340 0.000 0.000 0.210 33 L C 2.081 178.981 176.870 0.050 0.000 1.081 33 L CA 1.727 56.609 54.840 0.069 0.000 0.752 33 L CB -0.920 41.157 42.059 0.030 0.000 0.896 33 L HN 0.140 nan 8.230 nan 0.000 0.433 34 I N -1.396 119.194 120.570 0.034 0.000 2.406 34 I HA -0.207 3.963 4.170 0.000 0.000 0.249 34 I C 2.483 178.619 176.117 0.031 0.000 1.122 34 I CA 1.044 62.357 61.300 0.021 0.000 1.431 34 I CB -0.226 37.772 38.000 -0.003 0.000 1.087 34 I HN 0.286 nan 8.210 nan 0.000 0.424 35 S N 0.412 116.142 115.700 0.049 0.000 2.368 35 S HA -0.170 4.300 4.470 0.000 0.000 0.224 35 S C 2.109 176.747 174.600 0.063 0.000 1.029 35 S CA 1.321 59.554 58.200 0.055 0.000 0.988 35 S CB -0.730 62.518 63.200 0.080 0.000 0.838 35 S HN 0.514 nan 8.310 nan 0.000 0.462 36 S N 1.619 117.364 115.700 0.076 0.000 2.446 36 S HA 0.133 4.603 4.470 0.000 0.000 0.225 36 S C 1.755 176.407 174.600 0.087 0.000 1.016 36 S CA 0.519 58.757 58.200 0.063 0.000 0.943 36 S CB -0.718 62.500 63.200 0.029 0.000 0.786 36 S HN 0.342 nan 8.310 nan 0.000 0.508 37 L N 2.216 123.486 121.223 0.079 0.000 2.013 37 L HA -0.050 4.290 4.340 0.000 0.000 0.212 37 L C 2.486 179.421 176.870 0.108 0.000 1.073 37 L CA 1.646 56.553 54.840 0.111 0.000 0.753 37 L CB -0.818 41.287 42.059 0.076 0.000 0.890 37 L HN 0.237 nan 8.230 nan 0.000 0.432 38 V N -0.747 119.198 119.914 0.051 0.000 2.343 38 V HA -0.269 3.851 4.120 0.000 0.000 0.247 38 V C 2.445 178.549 176.094 0.016 0.000 1.051 38 V CA 1.688 63.995 62.300 0.013 0.000 1.036 38 V CB -0.622 31.192 31.823 -0.015 0.000 0.654 38 V HN 0.499 nan 8.190 nan 0.000 0.451 39 L N -0.665 120.584 121.223 0.044 0.000 2.046 39 L HA -0.181 4.159 4.340 0.000 0.000 0.208 39 L C 2.294 179.200 176.870 0.059 0.000 1.077 39 L CA 2.110 56.974 54.840 0.040 0.000 0.747 39 L CB -0.886 41.205 42.059 0.052 0.000 0.896 39 L HN 0.472 nan 8.230 nan 0.000 0.432 40 Y N 0.065 120.359 120.300 -0.011 0.000 2.114 40 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 40 Y C 2.346 178.242 175.900 -0.007 0.000 1.143 40 Y CA 2.009 60.104 58.100 -0.009 0.000 1.135 40 Y CB -0.448 38.009 38.460 -0.006 0.000 0.980 40 Y HN 0.209 nan 8.280 nan 0.000 0.499 41 I N -0.091 120.374 120.570 -0.176 0.000 2.194 41 I HA -0.375 3.795 4.170 0.000 0.000 0.246 41 I C 2.441 178.428 176.117 -0.217 0.000 1.093 41 I CA 1.762 62.912 61.300 -0.249 0.000 1.355 41 I CB -0.535 37.414 38.000 -0.085 0.000 1.046 41 I HN 0.266 nan 8.210 nan 0.000 0.413 42 I N 0.704 121.194 120.570 -0.134 0.000 2.118 42 I HA -0.388 3.782 4.170 0.000 0.000 0.241 42 I C 2.858 178.895 176.117 -0.132 0.000 1.070 42 I CA 2.142 63.378 61.300 -0.105 0.000 1.327 42 I CB -0.481 37.481 38.000 -0.063 0.000 1.034 42 I HN 0.386 nan 8.210 nan 0.000 0.405 43 S N 1.133 116.739 115.700 -0.157 0.000 2.368 43 S HA -0.214 4.256 4.470 0.000 0.000 0.225 43 S C 2.029 176.507 174.600 -0.202 0.000 1.030 43 S CA 1.264 59.380 58.200 -0.140 0.000 0.999 43 S CB -0.846 62.305 63.200 -0.081 0.000 0.844 43 S HN 0.422 nan 8.310 nan 0.000 0.459 44 L N 0.860 121.853 121.223 -0.383 0.000 2.083 44 L HA 0.091 4.431 4.340 0.000 0.000 0.209 44 L C 2.391 179.156 176.870 -0.175 0.000 1.083 44 L CA 1.705 56.339 54.840 -0.343 0.000 0.752 44 L CB -0.616 41.105 42.059 -0.564 0.000 0.899 44 L HN 0.229 nan 8.230 nan 0.000 0.433 45 M N -0.975 118.535 119.600 -0.150 0.000 2.374 45 M HA -0.086 4.394 4.480 0.000 0.000 0.264 45 M C 1.914 178.177 176.300 -0.061 0.000 1.067 45 M CA 1.379 56.628 55.300 -0.084 0.000 1.103 45 M CB -0.828 31.728 32.600 -0.073 0.000 1.402 45 M HN 0.328 nan 8.290 nan 0.000 0.444 46 L N -0.495 120.686 121.223 -0.069 0.000 2.640 46 L HA 0.068 4.408 4.340 0.000 0.000 0.230 46 L C 1.099 177.947 176.870 -0.036 0.000 1.123 46 L CA 0.327 55.140 54.840 -0.046 0.000 0.900 46 L CB -0.226 41.806 42.059 -0.045 0.000 1.146 46 L HN 0.280 nan 8.230 nan 0.000 0.484 47 T N -4.240 110.289 114.554 -0.043 0.000 3.269 47 T HA 0.156 4.506 4.350 0.000 0.000 0.269 47 T C 0.304 174.994 174.700 -0.016 0.000 0.993 47 T CA -0.251 61.833 62.100 -0.027 0.000 0.909 47 T CB 0.214 69.065 68.868 -0.028 0.000 1.115 47 T HN -0.020 nan 8.240 nan 0.000 0.543 48 T N 0.436 114.982 114.554 -0.013 0.000 2.912 48 T HA 0.410 4.760 4.350 0.000 0.000 0.299 48 T C 0.502 175.202 174.700 0.001 0.000 1.052 48 T CA -0.750 61.348 62.100 -0.004 0.000 0.996 48 T CB 1.390 70.258 68.868 -0.000 0.000 1.070 48 T HN -0.149 nan 8.240 nan 0.000 0.465 49 K N 2.708 123.110 120.400 0.003 0.000 2.366 49 K HA 0.237 4.557 4.320 0.000 0.000 0.198 49 K C 0.798 177.404 176.600 0.009 0.000 1.044 49 K CA 0.231 56.521 56.287 0.005 0.000 0.973 49 K CB -0.239 32.264 32.500 0.004 0.000 0.767 49 K HN 0.578 nan 8.250 nan 0.000 0.475 50 L N 1.861 123.092 121.223 0.012 0.000 2.456 50 L HA 0.024 4.364 4.340 0.000 0.000 0.272 50 L C 0.757 177.645 176.870 0.029 0.000 1.189 50 L CA 0.173 55.023 54.840 0.017 0.000 0.846 50 L CB 0.521 42.590 42.059 0.018 0.000 1.111 50 L HN 0.128 nan 8.230 nan 0.000 0.475 51 T N -1.226 113.351 114.554 0.038 0.000 2.896 51 T HA 0.465 4.815 4.350 0.000 0.000 0.297 51 T C -0.930 173.843 174.700 0.121 0.000 1.108 51 T CA -0.767 61.371 62.100 0.064 0.000 1.004 51 T CB 1.829 70.725 68.868 0.046 0.000 1.159 51 T HN 0.768 nan 8.240 nan 0.000 0.499 52 H N 0.570 119.643 119.070 0.005 0.000 3.289 52 H HA 0.367 4.923 4.556 0.000 0.000 0.330 52 H C -0.079 175.254 175.328 0.008 0.000 1.187 52 H CA -0.492 55.560 56.048 0.007 0.000 1.601 52 H CB 1.024 30.791 29.762 0.009 0.000 1.997 52 H HN 0.906 nan 8.280 nan 0.000 0.489 53 T N 0.531 115.214 114.554 0.214 0.000 3.043 53 T HA 0.138 4.488 4.350 0.000 0.000 0.272 53 T C 0.822 175.563 174.700 0.067 0.000 0.990 53 T CA 0.199 62.341 62.100 0.071 0.000 0.897 53 T CB 0.168 69.069 68.868 0.054 0.000 1.111 53 T HN 0.412 nan 8.240 nan 0.000 0.529 54 S N 1.747 117.546 115.700 0.166 0.000 2.596 54 S HA 0.309 4.779 4.470 0.000 0.000 0.260 54 S C 0.284 174.901 174.600 0.028 0.000 1.336 54 S CA -0.502 57.764 58.200 0.110 0.000 0.993 54 S CB -0.120 63.176 63.200 0.161 0.000 0.923 54 S HN 0.274 nan 8.310 nan 0.000 0.567 55 T N 2.615 117.183 114.554 0.024 0.000 2.849 55 T HA 0.082 4.432 4.350 0.000 0.000 0.289 55 T C 0.052 174.741 174.700 -0.018 0.000 1.010 55 T CA 0.757 62.856 62.100 -0.002 0.000 1.161 55 T CB -0.599 68.275 68.868 0.011 0.000 0.989 55 T HN 0.474 nan 8.240 nan 0.000 0.523 56 M N 3.093 122.656 119.600 -0.062 0.000 2.268 56 M HA 0.287 4.767 4.480 0.000 0.000 0.344 56 M C 0.103 176.385 176.300 -0.029 0.000 1.106 56 M CA -0.836 54.420 55.300 -0.073 0.000 1.010 56 M CB 1.367 33.878 32.600 -0.147 0.000 1.649 56 M HN 0.484 nan 8.290 nan 0.000 0.443 57 D N 1.748 122.138 120.400 -0.016 0.000 2.390 57 D HA 0.312 4.952 4.640 0.000 0.000 0.249 57 D C 0.395 176.666 176.300 -0.049 0.000 1.144 57 D CA 0.275 54.261 54.000 -0.024 0.000 0.880 57 D CB 1.192 41.981 40.800 -0.019 0.000 1.182 57 D HN 0.703 nan 8.370 nan 0.000 0.451 58 A N 3.377 126.163 122.820 -0.056 0.000 2.167 58 A HA 0.015 4.335 4.320 0.000 0.000 0.208 58 A C 1.296 178.785 177.584 -0.158 0.000 1.198 58 A CA -0.040 51.940 52.037 -0.095 0.000 0.863 58 A CB 0.007 18.991 19.000 -0.027 0.000 0.904 58 A HN 0.516 nan 8.150 nan 0.000 0.484 59 Q N 1.172 120.907 119.800 -0.109 0.000 3.179 59 Q HA 0.244 4.584 4.340 0.000 0.000 0.328 59 Q C -0.010 175.916 176.000 -0.123 0.000 1.336 59 Q CA 0.956 56.696 55.803 -0.103 0.000 0.939 59 Q CB -0.570 28.133 28.738 -0.058 0.000 1.658 59 Q HN 0.723 nan 8.270 nan 0.000 0.486 60 E N -2.275 117.811 120.200 -0.189 0.000 2.476 60 E HA -0.014 4.336 4.350 0.000 0.000 0.267 60 E C 0.839 177.281 176.600 -0.263 0.000 1.111 60 E CA 0.274 56.570 56.400 -0.174 0.000 1.903 60 E CB -0.577 29.048 29.700 -0.125 0.000 3.037 60 E HN 0.031 nan 8.360 nan 0.000 1.041 61 V N 1.802 121.484 119.914 -0.386 0.000 2.626 61 V HA -0.152 3.968 4.120 0.000 0.000 0.252 61 V C 1.602 177.088 176.094 -1.014 0.000 1.067 61 V CA 2.306 64.218 62.300 -0.647 0.000 1.081 61 V CB -0.194 31.173 31.823 -0.759 0.000 0.686 61 V HN 0.309 nan 8.190 nan 0.000 0.468 62 E N -0.654 119.046 120.200 -0.835 0.000 2.208 62 E HA -0.146 4.204 4.350 0.000 0.000 0.193 62 E C 2.116 178.506 176.600 -0.350 0.000 0.988 62 E CA 1.502 57.446 56.400 -0.760 0.000 0.828 62 E CB -0.197 29.303 29.700 -0.333 0.000 0.763 62 E HN 0.637 nan 8.360 nan 0.000 0.478 63 T N 1.835 116.239 114.554 -0.251 0.000 2.652 63 T HA -0.176 4.174 4.350 0.000 0.000 0.267 63 T C 2.046 176.701 174.700 -0.074 0.000 1.039 63 T CA 1.066 63.094 62.100 -0.120 0.000 1.153 63 T CB -0.263 68.546 68.868 -0.098 0.000 0.863 63 T HN 0.105 nan 8.240 nan 0.000 0.428 64 I N 0.560 121.064 120.570 -0.111 0.000 2.118 64 I HA -0.204 3.966 4.170 0.000 0.000 0.241 64 I C 2.312 178.506 176.117 0.129 0.000 1.070 64 I CA 1.727 63.020 61.300 -0.012 0.000 1.327 64 I CB -0.402 37.575 38.000 -0.038 0.000 1.034 64 I HN 0.551 nan 8.210 nan 0.000 0.405 65 W N -0.050 121.255 121.300 0.009 0.000 3.204 65 W HA 0.131 4.791 4.660 0.000 0.000 0.249 65 W C 1.453 177.978 176.519 0.009 0.000 1.322 65 W CA 0.311 57.662 57.345 0.009 0.000 1.593 65 W CB -1.366 28.099 29.460 0.008 0.000 1.122 65 W HN -0.183 nan 8.180 nan 0.000 0.710 66 T N 0.362 115.053 114.554 0.229 0.000 3.098 66 T HA 0.057 4.407 4.350 0.000 0.000 0.246 66 T C 1.797 176.554 174.700 0.094 0.000 0.983 66 T CA 0.504 62.691 62.100 0.145 0.000 1.094 66 T CB 0.052 68.983 68.868 0.104 0.000 1.035 66 T HN -0.117 nan 8.240 nan 0.000 0.456 67 I N 1.822 122.434 120.570 0.071 0.000 2.142 67 I HA -0.047 4.123 4.170 0.000 0.000 0.240 67 I C 2.257 178.410 176.117 0.060 0.000 1.078 67 I CA 1.224 62.555 61.300 0.053 0.000 1.343 67 I CB -1.234 36.785 38.000 0.032 0.000 1.046 67 I HN 0.195 nan 8.210 nan 0.000 0.405 68 L N 0.838 122.105 121.223 0.073 0.000 1.971 68 L HA -0.175 4.165 4.340 0.000 0.000 0.215 68 L C -0.233 176.678 176.870 0.067 0.000 1.072 68 L CA 2.606 57.489 54.840 0.071 0.000 0.758 68 L CB -2.151 39.961 42.059 0.089 0.000 0.889 68 L HN 0.139 nan 8.230 nan 0.000 0.433 69 P HA -0.227 nan 4.420 nan 0.000 0.215 69 P C 1.513 178.846 177.300 0.055 0.000 1.157 69 P CA 2.046 65.183 63.100 0.061 0.000 0.874 69 P CB -0.125 31.616 31.700 0.068 0.000 0.790 70 A N -0.820 122.035 122.820 0.058 0.000 1.883 70 A HA -0.213 4.107 4.320 0.000 0.000 0.217 70 A C 2.241 179.855 177.584 0.050 0.000 1.186 70 A CA 1.721 53.789 52.037 0.051 0.000 0.624 70 A CB -1.692 17.337 19.000 0.048 0.000 0.822 70 A HN 0.121 nan 8.150 nan 0.000 0.444 71 I N -0.456 120.144 120.570 0.050 0.000 2.179 71 I HA -0.258 3.912 4.170 0.000 0.000 0.242 71 I C 2.320 178.471 176.117 0.057 0.000 1.088 71 I CA 1.328 62.658 61.300 0.050 0.000 1.357 71 I CB -0.324 37.704 38.000 0.046 0.000 1.051 71 I HN 0.313 nan 8.210 nan 0.000 0.409 72 I N 0.504 121.105 120.570 0.052 0.000 2.163 72 I HA -0.331 3.839 4.170 0.000 0.000 0.243 72 I C 2.439 178.593 176.117 0.061 0.000 1.085 72 I CA 1.605 62.934 61.300 0.047 0.000 1.347 72 I CB -0.329 37.688 38.000 0.028 0.000 1.044 72 I HN 0.209 nan 8.210 nan 0.000 0.408 73 L N 0.230 121.488 121.223 0.059 0.000 2.046 73 L HA -0.216 4.124 4.340 0.000 0.000 0.208 73 L C 2.489 179.412 176.870 0.089 0.000 1.077 73 L CA 1.425 56.307 54.840 0.070 0.000 0.747 73 L CB -0.508 41.587 42.059 0.059 0.000 0.896 73 L HN 0.214 nan 8.230 nan 0.000 0.432 74 I N -0.700 119.917 120.570 0.078 0.000 2.286 74 I HA -0.290 3.880 4.170 0.000 0.000 0.248 74 I C 2.199 178.379 176.117 0.106 0.000 1.115 74 I CA 0.910 62.257 61.300 0.079 0.000 1.392 74 I CB -0.263 37.773 38.000 0.059 0.000 1.065 74 I HN 0.204 nan 8.210 nan 0.000 0.418 75 L N 0.174 121.471 121.223 0.123 0.000 2.362 75 L HA -0.116 4.224 4.340 0.000 0.000 0.219 75 L C 2.179 179.241 176.870 0.319 0.000 1.134 75 L CA 1.697 56.646 54.840 0.181 0.000 0.807 75 L CB -0.645 41.518 42.059 0.173 0.000 0.927 75 L HN 0.230 nan 8.230 nan 0.000 0.447 76 I N -1.668 119.067 120.570 0.275 0.000 2.494 76 I HA -0.096 4.074 4.170 0.000 0.000 0.250 76 I C 2.448 178.782 176.117 0.362 0.000 1.112 76 I CA 0.795 62.322 61.300 0.378 0.000 1.438 76 I CB -0.305 37.830 38.000 0.225 0.000 1.111 76 I HN 0.125 nan 8.210 nan 0.000 0.431 77 A N 0.937 123.881 122.820 0.206 0.000 1.930 77 A HA -0.148 4.172 4.320 0.000 0.000 0.217 77 A C 2.135 179.764 177.584 0.075 0.000 1.175 77 A CA 1.282 53.396 52.037 0.128 0.000 0.627 77 A CB -0.577 18.479 19.000 0.094 0.000 0.815 77 A HN 0.240 nan 8.150 nan 0.000 0.443 78 L N 0.285 121.554 121.223 0.077 0.000 1.970 78 L HA -0.115 4.225 4.340 0.000 0.000 0.212 78 L C -0.244 176.623 176.870 -0.005 0.000 1.071 78 L CA 2.511 57.371 54.840 0.034 0.000 0.751 78 L CB -1.903 40.176 42.059 0.033 0.000 0.889 78 L HN 0.271 nan 8.230 nan 0.000 0.432 79 P HA -0.113 nan 4.420 nan 0.000 0.221 79 P C 1.938 179.059 177.300 -0.300 0.000 1.150 79 P CA 1.415 64.471 63.100 -0.074 0.000 0.800 79 P CB 0.066 31.782 31.700 0.027 0.000 0.787 80 S N -0.416 115.027 115.700 -0.428 0.000 2.368 80 S HA -0.089 4.381 4.470 0.000 0.000 0.225 80 S C 1.956 176.355 174.600 -0.334 0.000 1.030 80 S CA 0.953 58.690 58.200 -0.771 0.000 0.999 80 S CB -0.853 62.118 63.200 -0.382 0.000 0.844 80 S HN 0.028 nan 8.310 nan 0.000 0.459 81 L N 0.695 121.843 121.223 -0.125 0.000 2.131 81 L HA 0.102 4.442 4.340 0.000 0.000 0.206 81 L C 2.863 179.795 176.870 0.103 0.000 1.087 81 L CA 0.857 55.715 54.840 0.031 0.000 0.767 81 L CB -0.538 41.587 42.059 0.110 0.000 0.917 81 L HN 0.323 nan 8.230 nan 0.000 0.441 82 R N 1.086 121.592 120.500 0.011 0.000 2.096 82 R HA -0.216 4.124 4.340 0.000 0.000 0.240 82 R C 2.235 178.534 176.300 -0.002 0.000 1.139 82 R CA 1.855 57.963 56.100 0.014 0.000 0.952 82 R CB -0.298 29.985 30.300 -0.029 0.000 0.854 82 R HN 0.305 nan 8.270 nan 0.000 0.436 83 I N 0.664 121.176 120.570 -0.097 0.000 2.252 83 I HA -0.278 3.892 4.170 0.000 0.000 0.245 83 I C 2.429 178.486 176.117 -0.100 0.000 1.102 83 I CA 0.626 61.859 61.300 -0.111 0.000 1.385 83 I CB -0.301 37.581 38.000 -0.196 0.000 1.064 83 I HN 0.246 nan 8.210 nan 0.000 0.414 84 L N 0.342 121.486 121.223 -0.131 0.000 2.012 84 L HA -0.268 4.072 4.340 0.000 0.000 0.210 84 L C 2.422 179.149 176.870 -0.239 0.000 1.073 84 L CA 2.110 56.827 54.840 -0.205 0.000 0.748 84 L CB -0.725 41.172 42.059 -0.270 0.000 0.891 84 L HN 0.121 nan 8.230 nan 0.000 0.431 85 Y N -0.923 119.337 120.300 -0.067 0.000 2.184 85 Y HA -0.238 4.312 4.550 0.000 0.000 0.290 85 Y C 2.634 178.506 175.900 -0.047 0.000 1.129 85 Y CA 1.900 59.970 58.100 -0.050 0.000 1.144 85 Y CB -0.419 38.014 38.460 -0.045 0.000 0.995 85 Y HN 0.296 nan 8.280 nan 0.000 0.513 86 M N 0.079 119.736 119.600 0.095 0.000 2.106 86 M HA -0.310 4.170 4.480 0.000 0.000 0.259 86 M C 1.740 178.036 176.300 -0.007 0.000 1.068 86 M CA 2.141 57.461 55.300 0.032 0.000 1.100 86 M CB -0.378 32.230 32.600 0.013 0.000 1.351 86 M HN 0.325 nan 8.290 nan 0.000 0.404 87 M N -0.312 119.263 119.600 -0.042 0.000 2.213 87 M HA -0.158 4.322 4.480 0.000 0.000 0.263 87 M C 1.501 177.768 176.300 -0.054 0.000 1.062 87 M CA 2.065 57.331 55.300 -0.057 0.000 1.105 87 M CB -0.960 31.592 32.600 -0.080 0.000 1.385 87 M HN 0.369 nan 8.290 nan 0.000 0.417 88 D N 0.740 121.103 120.400 -0.063 0.000 2.194 88 D HA -0.036 4.604 4.640 0.000 0.000 0.204 88 D C 0.175 176.471 176.300 -0.006 0.000 0.964 88 D CA 0.304 54.273 54.000 -0.052 0.000 0.846 88 D CB 0.200 40.943 40.800 -0.095 0.000 0.962 88 D HN 0.277 nan 8.370 nan 0.000 0.490 89 E N 0.491 120.702 120.200 0.019 0.000 2.765 89 E HA -0.081 4.269 4.350 0.000 0.000 0.256 89 E C 0.098 176.700 176.600 0.004 0.000 0.935 89 E CA -0.028 56.385 56.400 0.022 0.000 0.954 89 E CB 0.515 30.227 29.700 0.020 0.000 0.908 89 E HN 0.354 nan 8.360 nan 0.000 0.500 90 I N 3.991 124.564 120.570 0.005 0.000 2.826 90 I HA -0.203 3.967 4.170 0.000 0.000 0.295 90 I C 1.453 177.567 176.117 -0.005 0.000 1.213 90 I CA 0.679 61.978 61.300 -0.002 0.000 1.436 90 I CB 0.088 38.089 38.000 0.000 0.000 1.348 90 I HN 0.563 nan 8.210 nan 0.000 0.570 91 N N 5.106 123.799 118.700 -0.010 0.000 2.332 91 N HA 0.030 4.770 4.740 0.000 0.000 0.190 91 N C -0.352 175.152 175.510 -0.008 0.000 1.117 91 N CA -0.030 53.014 53.050 -0.011 0.000 0.883 91 N CB 0.165 38.641 38.487 -0.018 0.000 1.089 91 N HN 0.613 nan 8.380 nan 0.000 0.480 92 N N 2.723 121.418 118.700 -0.008 0.000 2.560 92 N HA -0.090 4.650 4.740 0.000 0.000 0.296 92 N C -2.522 172.985 175.510 -0.006 0.000 1.257 92 N CA 0.314 53.360 53.050 -0.005 0.000 0.717 92 N CB -0.275 38.213 38.487 0.001 0.000 0.951 92 N HN 0.324 nan 8.380 nan 0.000 0.542 93 P HA 0.039 nan 4.420 nan 0.000 0.269 93 P C 0.319 177.618 177.300 -0.003 0.000 1.215 93 P CA -0.094 62.995 63.100 -0.019 0.000 0.780 93 P CB 0.632 32.312 31.700 -0.034 0.000 0.898 94 S N 0.335 116.038 115.700 0.006 0.000 2.535 94 S HA 0.234 4.704 4.470 0.000 0.000 0.214 94 S C 0.460 175.091 174.600 0.052 0.000 0.980 94 S CA -0.090 58.133 58.200 0.040 0.000 0.907 94 S CB -0.160 63.073 63.200 0.055 0.000 0.790 94 S HN 0.408 nan 8.310 nan 0.000 0.510 95 L N 1.098 122.327 121.223 0.010 0.000 2.513 95 L HA 0.570 4.910 4.340 0.000 0.000 0.261 95 L C -1.607 175.235 176.870 -0.048 0.000 0.945 95 L CA 0.070 54.914 54.840 0.007 0.000 0.848 95 L CB 2.013 44.081 42.059 0.015 0.000 1.334 95 L HN -0.097 nan 8.230 nan 0.000 0.407 96 T N 3.815 118.328 114.554 -0.068 0.000 2.824 96 T HA 0.786 5.136 4.350 0.000 0.000 0.282 96 T C -1.034 173.574 174.700 -0.153 0.000 0.993 96 T CA -0.420 61.614 62.100 -0.110 0.000 0.967 96 T CB 1.607 70.411 68.868 -0.105 0.000 0.960 96 T HN 0.384 nan 8.240 nan 0.000 0.441 97 V N 3.638 123.411 119.914 -0.236 0.000 2.735 97 V HA 0.535 4.655 4.120 0.000 0.000 0.310 97 V C -0.315 175.589 176.094 -0.316 0.000 1.061 97 V CA -1.070 61.006 62.300 -0.374 0.000 0.913 97 V CB 2.204 33.681 31.823 -0.576 0.000 1.005 97 V HN 0.718 nan 8.190 nan 0.000 0.428 98 K N 1.268 121.503 120.400 -0.275 0.000 2.156 98 K HA 0.724 5.044 4.320 0.000 0.000 0.254 98 K C -0.577 175.850 176.600 -0.290 0.000 0.950 98 K CA -0.462 55.673 56.287 -0.254 0.000 0.849 98 K CB 2.040 34.434 32.500 -0.176 0.000 1.100 98 K HN 0.716 nan 8.250 nan 0.000 0.434 99 T N 2.353 116.673 114.554 -0.391 0.000 2.861 99 T HA 0.515 4.865 4.350 0.000 0.000 0.287 99 T C -1.135 173.385 174.700 -0.301 0.000 1.003 99 T CA -0.837 60.961 62.100 -0.503 0.000 0.977 99 T CB 0.594 68.980 68.868 -0.804 0.000 0.996 99 T HN 0.302 nan 8.240 nan 0.000 0.448 100 M N 3.538 122.978 119.600 -0.268 0.000 2.294 100 M HA 0.444 4.924 4.480 0.000 0.000 0.335 100 M C 0.728 176.737 176.300 -0.485 0.000 1.079 100 M CA -0.677 54.436 55.300 -0.311 0.000 0.982 100 M CB 1.128 33.538 32.600 -0.317 0.000 1.651 100 M HN 0.785 nan 8.290 nan 0.000 0.437 101 G N 2.647 111.059 108.800 -0.647 0.000 2.476 101 G HA2 0.544 4.504 3.960 0.000 0.000 0.269 101 G HA3 0.544 4.504 3.960 0.000 0.000 0.269 101 G C -0.602 173.341 174.900 -1.595 0.000 1.195 101 G CA -0.148 44.106 45.100 -1.409 0.000 0.843 101 G HN 0.754 nan 8.290 nan 0.000 0.545 102 H N -0.102 118.099 119.070 -1.448 0.000 3.016 102 H HA 0.250 4.806 4.556 0.000 0.000 0.362 102 H C -0.670 174.063 175.328 -0.990 0.000 1.233 102 H CA -0.568 54.850 56.048 -1.050 0.000 1.124 102 H CB 1.826 30.698 29.762 -1.483 0.000 1.850 102 H HN 0.454 nan 8.280 nan 0.000 0.549 103 Q N 1.338 120.750 119.800 -0.646 0.000 2.344 103 Q HA 0.123 4.463 4.340 0.000 0.000 0.253 103 Q C -0.647 175.058 176.000 -0.492 0.000 1.050 103 Q CA 0.104 55.166 55.803 -1.236 0.000 0.912 103 Q CB 1.059 28.692 28.738 -1.841 0.000 1.258 103 Q HN 0.340 nan 8.270 nan 0.000 0.443 104 W N 5.475 126.898 121.300 0.205 0.000 2.516 104 W HA 0.265 4.925 4.660 0.000 0.000 0.293 104 W C -0.967 175.592 176.519 0.066 0.000 1.006 104 W CA -0.649 56.734 57.345 0.064 0.000 1.483 104 W CB 0.615 30.180 29.460 0.175 0.000 1.316 104 W HN 0.610 nan 8.180 nan 0.000 0.411 105 Y N -0.439 119.711 120.300 -0.250 0.000 2.732 105 Y HA 0.560 5.110 4.550 0.000 0.000 0.342 105 Y C -1.897 173.724 175.900 -0.465 0.000 1.203 105 Y CA -2.430 55.440 58.100 -0.383 0.000 1.092 105 Y CB 0.429 38.337 38.460 -0.920 0.000 1.345 105 Y HN 0.070 nan 8.280 nan 0.000 0.458 106 W N 1.996 123.293 121.300 -0.003 0.000 2.551 106 W HA 0.753 5.413 4.660 0.000 0.000 0.330 106 W C -0.402 176.048 176.519 -0.115 0.000 1.063 106 W CA -0.453 56.793 57.345 -0.166 0.000 1.222 106 W CB 2.296 31.688 29.460 -0.113 0.000 1.349 106 W HN 0.726 nan 8.180 nan 0.000 0.536 107 S N 1.167 116.836 115.700 -0.051 0.000 2.621 107 S HA 0.754 5.224 4.470 0.000 0.000 0.302 107 S C -1.466 172.751 174.600 -0.638 0.000 1.093 107 S CA -0.786 57.344 58.200 -0.118 0.000 1.017 107 S CB 1.394 64.671 63.200 0.128 0.000 1.077 107 S HN 0.374 nan 8.310 nan 0.000 0.517 108 Y N -0.319 119.836 120.300 -0.243 0.000 2.499 108 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 108 Y C -0.050 175.712 175.900 -0.229 0.000 0.987 108 Y CA -0.818 57.075 58.100 -0.345 0.000 1.044 108 Y CB 2.142 40.280 38.460 -0.537 0.000 1.245 108 Y HN 0.717 nan 8.280 nan 0.000 0.461 109 E N 2.144 122.353 120.200 0.014 0.000 2.263 109 E HA 0.338 4.688 4.350 0.000 0.000 0.268 109 E C -1.949 174.708 176.600 0.094 0.000 0.884 109 E CA -0.865 55.596 56.400 0.101 0.000 0.766 109 E CB 2.181 31.889 29.700 0.013 0.000 1.196 109 E HN 0.580 nan 8.360 nan 0.000 0.416 110 Y N 1.148 121.526 120.300 0.130 0.000 2.555 110 Y HA 0.222 4.772 4.550 0.000 0.000 0.326 110 Y C 0.717 176.664 175.900 0.077 0.000 0.984 110 Y CA -0.706 57.481 58.100 0.145 0.000 1.298 110 Y CB 1.568 40.198 38.460 0.284 0.000 1.094 110 Y HN 0.525 nan 8.280 nan 0.000 0.500 111 T N -3.419 111.206 114.554 0.119 0.000 3.288 111 T HA 0.081 4.431 4.350 0.000 0.000 0.293 111 T C 0.575 175.257 174.700 -0.030 0.000 1.008 111 T CA -0.339 61.797 62.100 0.061 0.000 0.929 111 T CB 0.050 68.942 68.868 0.041 0.000 1.152 111 T HN 0.331 nan 8.240 nan 0.000 0.517 112 D N 1.259 121.581 120.400 -0.129 0.000 2.149 112 D HA -0.038 4.602 4.640 0.000 0.000 0.198 112 D C 0.697 176.731 176.300 -0.443 0.000 0.990 112 D CA 1.677 55.450 54.000 -0.379 0.000 0.839 112 D CB 0.101 40.484 40.800 -0.695 0.000 0.948 112 D HN 0.609 nan 8.370 nan 0.000 0.460 113 Y N -0.567 119.785 120.300 0.087 0.000 3.208 113 Y HA 0.250 4.800 4.550 0.000 0.000 0.205 113 Y C 1.073 176.998 175.900 0.042 0.000 0.923 113 Y CA -0.561 57.572 58.100 0.056 0.000 1.596 113 Y CB -0.138 38.351 38.460 0.047 0.000 1.478 113 Y HN -0.331 nan 8.280 nan 0.000 0.409 114 E N 1.434 121.787 120.200 0.256 0.000 2.342 114 E HA 0.143 4.493 4.350 0.000 0.000 0.257 114 E C -1.055 175.609 176.600 0.107 0.000 1.150 114 E CA -0.108 56.371 56.400 0.131 0.000 0.926 114 E CB 0.629 30.375 29.700 0.078 0.000 1.074 114 E HN 0.185 nan 8.360 nan 0.000 0.449 115 D N 1.066 121.513 120.400 0.078 0.000 2.638 115 D HA 0.155 4.795 4.640 0.000 0.000 0.245 115 D C -0.667 175.695 176.300 0.103 0.000 1.176 115 D CA -0.345 53.706 54.000 0.085 0.000 0.996 115 D CB -0.168 40.670 40.800 0.063 0.000 1.012 115 D HN 0.003 nan 8.370 nan 0.000 0.515 116 L N 1.944 123.253 121.223 0.142 0.000 2.349 116 L HA 0.568 4.908 4.340 0.000 0.000 0.275 116 L C -0.150 176.890 176.870 0.282 0.000 1.115 116 L CA -0.016 54.923 54.840 0.165 0.000 0.820 116 L CB 0.665 42.773 42.059 0.082 0.000 1.135 116 L HN 0.235 nan 8.230 nan 0.000 0.445 117 S N 4.121 120.000 115.700 0.299 0.000 2.547 117 S HA 0.865 5.335 4.470 0.000 0.000 0.270 117 S C -0.958 173.885 174.600 0.405 0.000 1.150 117 S CA -0.658 57.718 58.200 0.293 0.000 0.850 117 S CB 1.169 64.467 63.200 0.164 0.000 1.118 117 S HN 0.951 nan 8.310 nan 0.000 0.461 118 F N -0.964 119.171 119.950 0.307 0.000 2.741 118 F HA 0.805 5.332 4.527 0.000 0.000 0.311 118 F C -1.501 174.505 175.800 0.344 0.000 1.149 118 F CA -0.965 57.206 58.000 0.286 0.000 0.930 118 F CB 0.231 39.407 39.000 0.293 0.000 1.312 118 F HN 0.468 nan 8.300 nan 0.000 0.450 119 D N 0.281 120.993 120.400 0.519 0.000 2.385 119 D HA 0.554 5.194 4.640 0.000 0.000 0.254 119 D C -1.124 175.551 176.300 0.625 0.000 1.053 119 D CA -0.371 53.889 54.000 0.434 0.000 0.992 119 D CB 1.882 42.833 40.800 0.252 0.000 1.145 119 D HN 0.596 nan 8.370 nan 0.000 0.523 120 S N 0.592 116.601 115.700 0.514 0.000 2.673 120 S HA 0.393 4.863 4.470 0.000 0.000 0.256 120 S C -1.822 173.033 174.600 0.426 0.000 1.141 120 S CA -0.572 57.987 58.200 0.599 0.000 1.109 120 S CB -0.328 63.372 63.200 0.833 0.000 1.101 120 S HN 0.286 nan 8.310 nan 0.000 0.471 121 Y N 2.510 123.020 120.300 0.351 0.000 2.468 121 Y HA 0.495 5.045 4.550 0.000 0.000 0.342 121 Y C 0.611 176.672 175.900 0.268 0.000 1.021 121 Y CA -1.029 57.251 58.100 0.299 0.000 1.079 121 Y CB 1.610 40.169 38.460 0.166 0.000 1.226 121 Y HN 0.595 nan 8.280 nan 0.000 0.460 122 M N 3.885 123.752 119.600 0.445 0.000 2.260 122 M HA 0.104 4.584 4.480 0.000 0.000 0.348 122 M C -0.815 175.639 176.300 0.257 0.000 1.342 122 M CA 0.040 55.540 55.300 0.333 0.000 1.040 122 M CB 0.167 32.957 32.600 0.317 0.000 1.810 122 M HN 0.415 nan 8.290 nan 0.000 0.453 123 I N 7.837 128.525 120.570 0.198 0.000 2.505 123 I HA 0.175 4.345 4.170 0.000 0.000 0.287 123 I C -2.011 174.157 176.117 0.086 0.000 1.104 123 I CA -1.839 59.537 61.300 0.127 0.000 1.387 123 I CB -0.291 37.773 38.000 0.108 0.000 1.404 123 I HN 0.453 nan 8.210 nan 0.000 0.528 124 P HA 0.086 nan 4.420 nan 0.000 0.267 124 P C 1.000 178.299 177.300 -0.003 0.000 1.200 124 P CA 0.076 63.175 63.100 -0.001 0.000 0.772 124 P CB 0.543 32.232 31.700 -0.020 0.000 0.855 125 T N 0.043 114.582 114.554 -0.024 0.000 2.833 125 T HA -0.138 4.212 4.350 0.000 0.000 0.269 125 T C 1.729 176.422 174.700 -0.011 0.000 1.054 125 T CA 1.940 64.032 62.100 -0.012 0.000 1.135 125 T CB -0.598 68.254 68.868 -0.026 0.000 0.869 125 T HN 0.591 nan 8.240 nan 0.000 0.466 126 S N 1.470 117.158 115.700 -0.020 0.000 2.474 126 S HA -0.046 4.424 4.470 0.000 0.000 0.235 126 S C 1.531 176.127 174.600 -0.007 0.000 0.997 126 S CA 0.782 58.973 58.200 -0.016 0.000 0.949 126 S CB -0.273 62.913 63.200 -0.022 0.000 0.766 126 S HN 0.589 nan 8.310 nan 0.000 0.517 127 E N 0.339 120.539 120.200 -0.001 0.000 2.481 127 E HA 0.325 4.675 4.350 0.000 0.000 0.198 127 E C -0.392 176.217 176.600 0.016 0.000 1.027 127 E CA -0.351 56.053 56.400 0.007 0.000 0.900 127 E CB 0.184 29.889 29.700 0.009 0.000 0.993 127 E HN 0.513 nan 8.360 nan 0.000 0.482 128 L N 2.158 123.392 121.223 0.018 0.000 2.490 128 L HA 0.042 4.382 4.340 0.000 0.000 0.274 128 L C 0.523 177.404 176.870 0.018 0.000 1.201 128 L CA 0.400 55.255 54.840 0.024 0.000 0.869 128 L CB 0.304 42.376 42.059 0.022 0.000 1.123 128 L HN -0.100 nan 8.230 nan 0.000 0.484 129 K N 3.821 124.234 120.400 0.022 0.000 2.185 129 K HA 0.293 4.613 4.320 0.000 0.000 0.271 129 K C -2.249 174.359 176.600 0.013 0.000 1.013 129 K CA -1.656 54.641 56.287 0.017 0.000 0.943 129 K CB 0.463 32.975 32.500 0.020 0.000 0.998 129 K HN 0.267 nan 8.250 nan 0.000 0.468 130 P HA -0.015 nan 4.420 nan 0.000 0.268 130 P C 0.508 177.811 177.300 0.004 0.000 1.205 130 P CA 0.547 63.650 63.100 0.005 0.000 0.771 130 P CB 0.656 32.358 31.700 0.003 0.000 0.858 131 G N 1.153 109.953 108.800 0.001 0.000 2.217 131 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 131 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 131 G C 0.163 175.061 174.900 -0.002 0.000 0.990 131 G CA -0.218 44.881 45.100 -0.002 0.000 0.627 131 G HN 0.554 nan 8.290 nan 0.000 0.522 132 E N -0.207 119.996 120.200 0.006 0.000 2.318 132 E HA 0.600 4.950 4.350 0.000 0.000 0.265 132 E C 0.204 176.803 176.600 -0.002 0.000 1.069 132 E CA -0.593 55.815 56.400 0.014 0.000 0.893 132 E CB 0.880 30.601 29.700 0.035 0.000 1.076 132 E HN 0.290 nan 8.360 nan 0.000 0.414 133 L N 2.298 123.512 121.223 -0.014 0.000 2.275 133 L HA 0.361 4.701 4.340 0.000 0.000 0.288 133 L C 0.538 177.398 176.870 -0.017 0.000 1.046 133 L CA -0.462 54.344 54.840 -0.057 0.000 0.805 133 L CB 0.922 42.873 42.059 -0.180 0.000 1.193 133 L HN 0.337 nan 8.230 nan 0.000 0.426 134 R N 3.601 124.096 120.500 -0.008 0.000 2.522 134 R HA 0.148 4.489 4.340 0.000 0.000 0.284 134 R C 0.672 177.000 176.300 0.047 0.000 1.032 134 R CA 0.188 56.301 56.100 0.022 0.000 1.049 134 R CB 0.249 30.559 30.300 0.017 0.000 0.956 134 R HN 0.753 nan 8.270 nan 0.000 0.422 135 L N 2.540 123.820 121.223 0.095 0.000 5.081 135 L HA -0.344 3.996 4.340 0.000 0.000 0.423 135 L C 0.650 177.619 176.870 0.164 0.000 1.019 135 L CA 0.696 55.637 54.840 0.168 0.000 1.223 135 L CB -1.309 40.865 42.059 0.191 0.000 1.940 135 L HN 0.720 nan 8.230 nan 0.000 0.675 136 L N -1.155 120.143 121.223 0.126 0.000 2.609 136 L HA 0.233 4.573 4.340 0.000 0.000 0.230 136 L C 1.246 178.313 176.870 0.328 0.000 1.064 136 L CA 0.005 54.953 54.840 0.180 0.000 0.873 136 L CB 0.229 42.269 42.059 -0.033 0.000 1.139 136 L HN 0.109 nan 8.230 nan 0.000 0.490 137 E N 1.479 121.834 120.200 0.259 0.000 2.373 137 E HA 0.334 4.684 4.350 0.000 0.000 0.263 137 E C -0.344 176.401 176.600 0.241 0.000 1.073 137 E CA -0.034 56.532 56.400 0.277 0.000 0.894 137 E CB 2.108 31.921 29.700 0.188 0.000 1.008 137 E HN -0.050 nan 8.360 nan 0.000 0.420 138 V N -1.490 118.556 119.914 0.220 0.000 3.074 138 V HA 0.295 4.415 4.120 0.000 0.000 0.314 138 V C 0.619 176.838 176.094 0.207 0.000 1.117 138 V CA -0.785 61.665 62.300 0.250 0.000 1.014 138 V CB 1.797 33.796 31.823 0.293 0.000 1.057 138 V HN 0.567 nan 8.190 nan 0.000 0.438 139 D N 0.660 121.203 120.400 0.238 0.000 2.162 139 D HA -0.036 4.604 4.640 0.000 0.000 0.203 139 D C 0.259 176.655 176.300 0.160 0.000 0.967 139 D CA 0.935 55.041 54.000 0.178 0.000 0.840 139 D CB -0.387 40.522 40.800 0.180 0.000 0.972 139 D HN 0.558 nan 8.370 nan 0.000 0.482 140 N N 0.779 119.618 118.700 0.231 0.000 2.483 140 N HA 0.265 5.005 4.740 0.000 0.000 0.267 140 N C -0.532 175.110 175.510 0.221 0.000 0.998 140 N CA -0.465 52.680 53.050 0.158 0.000 0.918 140 N CB 2.042 40.618 38.487 0.148 0.000 1.215 140 N HN 0.079 nan 8.380 nan 0.000 0.500 141 R N 0.161 120.695 120.500 0.057 0.000 2.560 141 R HA 0.391 4.731 4.340 0.000 0.000 0.270 141 R C 0.011 176.322 176.300 0.019 0.000 1.074 141 R CA -0.647 55.462 56.100 0.015 0.000 1.140 141 R CB 0.925 31.169 30.300 -0.093 0.000 1.073 141 R HN 0.178 nan 8.270 nan 0.000 0.527 142 V N 3.125 122.996 119.914 -0.071 0.000 2.338 142 V HA 0.071 4.191 4.120 0.000 0.000 0.255 142 V C 0.184 176.234 176.094 -0.072 0.000 1.082 142 V CA -0.397 61.859 62.300 -0.073 0.000 0.951 142 V CB 0.670 32.306 31.823 -0.312 0.000 1.102 142 V HN 0.417 nan 8.190 nan 0.000 0.489 143 V N 7.544 127.337 119.914 -0.202 0.000 2.508 143 V HA 0.378 4.498 4.120 0.000 0.000 0.281 143 V C 0.116 176.160 176.094 -0.083 0.000 1.041 143 V CA 0.121 62.159 62.300 -0.437 0.000 1.016 143 V CB 0.822 31.785 31.823 -1.432 0.000 0.984 143 V HN 0.640 nan 8.190 nan 0.000 0.478 144 L N 6.837 128.006 121.223 -0.090 0.000 2.424 144 L HA 0.547 4.887 4.340 0.000 0.000 0.258 144 L C -2.657 174.033 176.870 -0.301 0.000 0.995 144 L CA -1.890 52.809 54.840 -0.235 0.000 0.821 144 L CB 3.347 45.332 42.059 -0.124 0.000 1.383 144 L HN 0.373 nan 8.230 nan 0.000 0.410 145 P HA 0.159 nan 4.420 nan 0.000 0.281 145 P C -0.914 176.310 177.300 -0.127 0.000 1.252 145 P CA -0.450 62.495 63.100 -0.259 0.000 0.778 145 P CB 1.004 32.513 31.700 -0.317 0.000 0.895 146 M N 0.376 119.953 119.600 -0.039 0.000 2.197 146 M HA 0.301 4.781 4.480 0.000 0.000 0.305 146 M C 0.259 176.545 176.300 -0.022 0.000 1.162 146 M CA 0.001 55.284 55.300 -0.028 0.000 1.099 146 M CB 0.003 32.605 32.600 0.004 0.000 1.430 146 M HN 0.339 nan 8.290 nan 0.000 0.481 147 E N -0.251 119.932 120.200 -0.027 0.000 2.440 147 E HA -0.176 4.174 4.350 0.000 0.000 0.246 147 E C -1.162 175.427 176.600 -0.019 0.000 1.165 147 E CA 0.743 57.132 56.400 -0.019 0.000 0.726 147 E CB -1.344 28.357 29.700 0.000 0.000 1.271 147 E HN 0.626 nan 8.360 nan 0.000 0.397 148 M N -0.401 119.177 119.600 -0.037 0.000 2.518 148 M HA 0.275 4.755 4.480 0.000 0.000 0.300 148 M C -0.040 176.233 176.300 -0.045 0.000 1.175 148 M CA -0.703 54.577 55.300 -0.034 0.000 0.890 148 M CB 2.148 34.725 32.600 -0.039 0.000 1.710 148 M HN -0.231 nan 8.290 nan 0.000 0.453 149 T N 3.438 117.972 114.554 -0.033 0.000 2.737 149 T HA 0.530 4.880 4.350 0.000 0.000 0.296 149 T C -0.155 174.517 174.700 -0.046 0.000 0.922 149 T CA 0.011 62.089 62.100 -0.037 0.000 1.079 149 T CB -0.205 68.648 68.868 -0.026 0.000 0.892 149 T HN 0.362 nan 8.240 nan 0.000 0.514 150 I N 3.007 123.541 120.570 -0.060 0.000 2.404 150 I HA 0.402 4.572 4.170 0.000 0.000 0.293 150 I C 0.507 176.578 176.117 -0.077 0.000 0.992 150 I CA -0.864 60.391 61.300 -0.076 0.000 1.149 150 I CB 1.700 39.641 38.000 -0.099 0.000 1.315 150 I HN 0.354 nan 8.210 nan 0.000 0.446 151 R N 6.859 127.308 120.500 -0.085 0.000 2.234 151 R HA 0.415 4.755 4.340 0.000 0.000 0.324 151 R C -1.001 175.210 176.300 -0.149 0.000 1.054 151 R CA -0.468 55.572 56.100 -0.100 0.000 0.912 151 R CB 0.595 30.843 30.300 -0.087 0.000 1.030 151 R HN 0.489 nan 8.270 nan 0.000 0.455 152 M N 6.013 125.507 119.600 -0.176 0.000 2.238 152 M HA 0.340 4.820 4.480 0.000 0.000 0.350 152 M C -0.711 175.432 176.300 -0.261 0.000 1.138 152 M CA -0.656 54.470 55.300 -0.290 0.000 1.040 152 M CB 1.475 33.825 32.600 -0.415 0.000 1.639 152 M HN 0.538 nan 8.290 nan 0.000 0.451 153 L N 3.108 124.165 121.223 -0.278 0.000 2.334 153 L HA 0.791 5.131 4.340 0.000 0.000 0.276 153 L C -0.672 176.036 176.870 -0.270 0.000 1.014 153 L CA -0.913 53.796 54.840 -0.218 0.000 0.815 153 L CB 2.116 44.074 42.059 -0.167 0.000 1.268 153 L HN 0.339 nan 8.230 nan 0.000 0.428 154 V N 1.368 121.159 119.914 -0.204 0.000 2.709 154 V HA 0.729 4.849 4.120 0.000 0.000 0.308 154 V C -0.311 175.726 176.094 -0.095 0.000 1.062 154 V CA -0.307 61.883 62.300 -0.183 0.000 0.901 154 V CB 1.813 33.560 31.823 -0.127 0.000 1.003 154 V HN 0.861 nan 8.190 nan 0.000 0.425 155 S N 2.198 117.847 115.700 -0.085 0.000 2.800 155 S HA 0.850 5.320 4.470 0.000 0.000 0.293 155 S C -1.142 173.396 174.600 -0.103 0.000 1.209 155 S CA 0.072 58.226 58.200 -0.077 0.000 0.884 155 S CB 2.011 65.151 63.200 -0.099 0.000 1.244 155 S HN 1.085 nan 8.310 nan 0.000 0.540 156 S N -0.539 115.076 115.700 -0.142 0.000 2.556 156 S HA 0.528 4.998 4.470 0.000 0.000 0.271 156 S C -0.885 173.571 174.600 -0.239 0.000 1.135 156 S CA -0.378 57.686 58.200 -0.228 0.000 0.858 156 S CB 1.782 64.925 63.200 -0.094 0.000 1.114 156 S HN 0.687 nan 8.310 nan 0.000 0.468 157 E N 0.681 120.668 120.200 -0.355 0.000 2.498 157 E HA 0.141 4.491 4.350 0.000 0.000 0.203 157 E C -0.339 176.169 176.600 -0.153 0.000 1.013 157 E CA 0.342 56.613 56.400 -0.214 0.000 0.927 157 E CB 0.413 30.022 29.700 -0.152 0.000 1.012 157 E HN 0.741 nan 8.360 nan 0.000 0.482 158 D N -1.317 118.981 120.400 -0.170 0.000 2.750 158 D HA 0.008 4.648 4.640 0.000 0.000 0.142 158 D C 0.642 176.857 176.300 -0.142 0.000 1.370 158 D CA -0.115 53.803 54.000 -0.138 0.000 1.563 158 D CB -0.137 40.570 40.800 -0.154 0.000 1.697 158 D HN -0.063 nan 8.370 nan 0.000 0.188 159 V N -0.541 119.258 119.914 -0.192 0.000 3.513 159 V HA 0.545 4.665 4.120 0.000 0.000 0.297 159 V C 0.380 176.280 176.094 -0.324 0.000 1.058 159 V CA -1.196 60.953 62.300 -0.253 0.000 1.003 159 V CB 0.404 32.052 31.823 -0.290 0.000 1.236 159 V HN 0.337 nan 8.190 nan 0.000 0.436 160 L N 1.904 122.940 121.223 -0.312 0.000 2.439 160 L HA 0.469 4.809 4.340 0.000 0.000 0.269 160 L C 0.427 176.993 176.870 -0.507 0.000 1.179 160 L CA 0.011 54.700 54.840 -0.252 0.000 0.828 160 L CB -0.023 41.946 42.059 -0.151 0.000 1.106 160 L HN 0.780 nan 8.230 nan 0.000 0.467 161 H N 0.457 119.495 119.070 -0.053 0.000 2.960 161 H HA 0.509 5.065 4.556 0.000 0.000 0.303 161 H C -1.130 174.319 175.328 0.202 0.000 1.412 161 H CA -0.792 55.273 56.048 0.030 0.000 1.227 161 H CB 2.196 31.850 29.762 -0.180 0.000 1.912 161 H HN 0.446 nan 8.280 nan 0.000 0.583 162 S N -0.004 116.025 115.700 0.548 0.000 2.603 162 S HA 0.197 4.667 4.470 0.000 0.000 0.274 162 S C -2.037 172.888 174.600 0.541 0.000 1.168 162 S CA -0.653 57.821 58.200 0.457 0.000 0.963 162 S CB 0.762 64.123 63.200 0.268 0.000 1.078 162 S HN 0.488 nan 8.310 nan 0.000 0.477 163 W N 5.463 126.848 121.300 0.141 0.000 2.308 163 W HA 0.698 5.358 4.660 0.000 0.000 0.311 163 W C -0.335 176.103 176.519 -0.136 0.000 1.088 163 W CA -0.114 57.079 57.345 -0.254 0.000 1.309 163 W CB 0.716 29.889 29.460 -0.478 0.000 1.229 163 W HN 0.792 nan 8.180 nan 0.000 0.427 164 A N 4.341 126.896 122.820 -0.440 0.000 2.386 164 A HA 0.821 5.141 4.320 0.000 0.000 0.311 164 A C -1.775 175.484 177.584 -0.542 0.000 1.068 164 A CA -0.734 51.106 52.037 -0.328 0.000 0.743 164 A CB 1.806 20.732 19.000 -0.124 0.000 1.258 164 A HN 0.386 nan 8.150 nan 0.000 0.429 165 V N 3.868 123.551 119.914 -0.386 0.000 2.516 165 V HA 0.239 4.359 4.120 0.000 0.000 0.271 165 V C -2.128 173.886 176.094 -0.134 0.000 0.992 165 V CA -0.806 61.316 62.300 -0.298 0.000 0.857 165 V CB 1.315 32.918 31.823 -0.366 0.000 1.047 165 V HN 0.743 nan 8.190 nan 0.000 0.455 166 P HA -0.166 nan 4.420 nan 0.000 0.216 166 P C 1.901 179.194 177.300 -0.012 0.000 1.153 166 P CA 1.944 65.035 63.100 -0.016 0.000 0.858 166 P CB 0.211 31.925 31.700 0.024 0.000 0.789 167 S N -1.204 114.505 115.700 0.016 0.000 2.469 167 S HA -0.090 4.380 4.470 0.000 0.000 0.238 167 S C 1.643 176.186 174.600 -0.094 0.000 0.998 167 S CA 1.053 59.258 58.200 0.008 0.000 0.957 167 S CB -1.374 61.897 63.200 0.117 0.000 0.764 167 S HN 0.113 nan 8.310 nan 0.000 0.514 168 L N 0.458 121.610 121.223 -0.117 0.000 2.616 168 L HA 0.391 4.731 4.340 0.000 0.000 0.229 168 L C 1.607 178.413 176.870 -0.106 0.000 1.110 168 L CA 0.281 55.037 54.840 -0.141 0.000 0.884 168 L CB -0.182 41.791 42.059 -0.144 0.000 1.115 168 L HN 0.543 nan 8.230 nan 0.000 0.481 169 G N 1.006 109.747 108.800 -0.098 0.000 2.142 169 G HA2 -0.228 3.732 3.960 0.000 0.000 0.225 169 G HA3 -0.228 3.732 3.960 0.000 0.000 0.225 169 G C -0.157 174.704 174.900 -0.064 0.000 1.015 169 G CA -0.274 44.766 45.100 -0.100 0.000 0.716 169 G HN 0.180 nan 8.290 nan 0.000 0.508 170 L N -0.447 120.745 121.223 -0.053 0.000 2.329 170 L HA 0.831 5.171 4.340 0.000 0.000 0.279 170 L C 0.190 177.057 176.870 -0.005 0.000 1.014 170 L CA -0.937 53.898 54.840 -0.008 0.000 0.814 170 L CB 2.311 44.389 42.059 0.031 0.000 1.257 170 L HN 0.159 nan 8.230 nan 0.000 0.424 171 K N 1.748 122.173 120.400 0.042 0.000 2.635 171 K HA 0.426 4.746 4.320 0.000 0.000 0.266 171 K C -1.705 174.952 176.600 0.096 0.000 1.033 171 K CA -0.265 56.059 56.287 0.062 0.000 0.919 171 K CB 1.845 34.370 32.500 0.042 0.000 1.289 171 K HN 0.575 nan 8.250 nan 0.000 0.463 172 T N 2.940 117.587 114.554 0.156 0.000 2.937 172 T HA 0.228 4.578 4.350 0.000 0.000 0.297 172 T C -1.253 173.543 174.700 0.161 0.000 0.991 172 T CA -0.701 61.475 62.100 0.126 0.000 0.990 172 T CB 1.257 70.190 68.868 0.109 0.000 0.991 172 T HN 0.457 nan 8.240 nan 0.000 0.440 173 D N 2.407 122.877 120.400 0.117 0.000 2.399 173 D HA 0.459 5.099 4.640 0.000 0.000 0.241 173 D C -0.040 176.338 176.300 0.129 0.000 1.133 173 D CA -0.038 54.041 54.000 0.132 0.000 0.890 173 D CB 0.757 41.602 40.800 0.075 0.000 1.201 173 D HN 0.635 nan 8.370 nan 0.000 0.432 174 A N 2.587 125.511 122.820 0.173 0.000 2.277 174 A HA 0.553 4.873 4.320 0.000 0.000 0.318 174 A C -0.350 177.266 177.584 0.054 0.000 1.339 174 A CA -0.567 51.555 52.037 0.142 0.000 0.875 174 A CB -0.078 19.091 19.000 0.283 0.000 1.158 174 A HN 0.497 nan 8.150 nan 0.000 0.514 175 I N 4.786 125.358 120.570 0.003 0.000 2.418 175 I HA 0.350 4.520 4.170 0.000 0.000 0.287 175 I C -2.236 173.854 176.117 -0.046 0.000 1.008 175 I CA -2.386 58.899 61.300 -0.025 0.000 1.104 175 I CB 2.715 40.703 38.000 -0.021 0.000 1.264 175 I HN 0.425 nan 8.210 nan 0.000 0.438 176 P HA 0.098 nan 4.420 nan 0.000 0.268 176 P C 0.769 178.036 177.300 -0.056 0.000 1.204 176 P CA 0.521 63.579 63.100 -0.071 0.000 0.768 176 P CB 0.962 32.616 31.700 -0.077 0.000 0.842 177 G N 1.641 110.408 108.800 -0.055 0.000 2.176 177 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 177 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 177 G C 0.224 175.099 174.900 -0.042 0.000 0.979 177 G CA -0.029 45.045 45.100 -0.045 0.000 0.641 177 G HN 0.787 nan 8.290 nan 0.000 0.530 178 R N -0.578 119.895 120.500 -0.045 0.000 2.686 178 R HA 0.689 5.029 4.340 0.000 0.000 0.283 178 R C -1.589 174.682 176.300 -0.048 0.000 0.978 178 R CA -1.018 55.058 56.100 -0.040 0.000 0.897 178 R CB 1.199 31.479 30.300 -0.034 0.000 1.192 178 R HN 0.243 nan 8.270 nan 0.000 0.457 179 L N 4.183 125.376 121.223 -0.049 0.000 2.324 179 L HA 0.448 4.788 4.340 0.000 0.000 0.274 179 L C -1.258 175.576 176.870 -0.060 0.000 1.012 179 L CA -0.419 54.383 54.840 -0.063 0.000 0.859 179 L CB 1.089 43.109 42.059 -0.064 0.000 1.224 179 L HN 0.549 nan 8.230 nan 0.000 0.429 180 N N 3.257 121.921 118.700 -0.060 0.000 2.473 180 N HA 0.328 5.068 4.740 0.000 0.000 0.291 180 N C -0.970 174.497 175.510 -0.071 0.000 1.083 180 N CA -0.291 52.728 53.050 -0.051 0.000 0.951 180 N CB 1.709 40.179 38.487 -0.029 0.000 1.164 180 N HN 0.609 nan 8.380 nan 0.000 0.480 181 Q N 0.620 120.382 119.800 -0.064 0.000 2.312 181 Q HA 0.498 4.838 4.340 0.000 0.000 0.263 181 Q C -1.004 174.959 176.000 -0.063 0.000 0.995 181 Q CA -0.486 55.271 55.803 -0.077 0.000 0.853 181 Q CB 1.356 30.055 28.738 -0.066 0.000 1.300 181 Q HN 0.553 nan 8.270 nan 0.000 0.448 182 T N 1.099 115.610 114.554 -0.072 0.000 2.864 182 T HA 0.660 5.010 4.350 0.000 0.000 0.289 182 T C -1.023 173.646 174.700 -0.052 0.000 1.082 182 T CA -0.226 61.848 62.100 -0.044 0.000 1.009 182 T CB 1.713 70.579 68.868 -0.002 0.000 1.234 182 T HN 0.767 nan 8.240 nan 0.000 0.526 183 T N 0.687 115.219 114.554 -0.037 0.000 2.912 183 T HA 0.752 5.102 4.350 0.000 0.000 0.288 183 T C -0.934 173.751 174.700 -0.025 0.000 1.030 183 T CA -0.820 61.256 62.100 -0.041 0.000 1.020 183 T CB 1.283 70.126 68.868 -0.042 0.000 1.056 183 T HN 0.590 nan 8.240 nan 0.000 0.480 184 L N 3.001 124.206 121.223 -0.031 0.000 2.362 184 L HA 0.793 5.133 4.340 0.000 0.000 0.275 184 L C -1.174 175.665 176.870 -0.051 0.000 0.998 184 L CA -0.923 53.903 54.840 -0.022 0.000 0.820 184 L CB 1.884 43.948 42.059 0.007 0.000 1.270 184 L HN 0.752 nan 8.230 nan 0.000 0.415 185 M N 4.526 124.087 119.600 -0.066 0.000 2.206 185 M HA 0.270 4.750 4.480 0.000 0.000 0.272 185 M C -1.511 174.727 176.300 -0.103 0.000 1.012 185 M CA -0.070 55.186 55.300 -0.073 0.000 0.986 185 M CB 1.787 34.353 32.600 -0.058 0.000 1.740 185 M HN 0.596 nan 8.290 nan 0.000 0.472 186 S N 1.891 117.520 115.700 -0.118 0.000 2.457 186 S HA 0.417 4.887 4.470 0.000 0.000 0.289 186 S C 0.834 175.372 174.600 -0.104 0.000 1.163 186 S CA -0.269 57.832 58.200 -0.166 0.000 1.078 186 S CB 0.912 63.984 63.200 -0.212 0.000 0.987 186 S HN 0.728 nan 8.310 nan 0.000 0.482 187 S N 4.320 119.959 115.700 -0.102 0.000 2.515 187 S HA 0.161 4.631 4.470 0.000 0.000 0.231 187 S C 0.556 175.141 174.600 -0.026 0.000 0.987 187 S CA 0.587 58.756 58.200 -0.053 0.000 0.936 187 S CB -0.038 63.135 63.200 -0.045 0.000 0.766 187 S HN 0.660 nan 8.310 nan 0.000 0.528 188 R N 0.494 120.977 120.500 -0.028 0.000 2.707 188 R HA 0.375 4.715 4.340 0.000 0.000 0.272 188 R C -3.108 173.249 176.300 0.095 0.000 1.011 188 R CA -2.072 54.053 56.100 0.042 0.000 0.893 188 R CB 1.307 31.658 30.300 0.086 0.000 1.233 188 R HN -0.003 nan 8.270 nan 0.000 0.464 189 P HA 0.325 nan 4.420 nan 0.000 0.274 189 P C -0.079 177.329 177.300 0.181 0.000 1.256 189 P CA 0.122 63.283 63.100 0.102 0.000 0.795 189 P CB 0.986 32.700 31.700 0.024 0.000 1.038 190 G N -0.838 108.019 108.800 0.096 0.000 2.357 190 G HA2 0.147 4.107 3.960 0.000 0.000 0.289 190 G HA3 0.147 4.107 3.960 0.000 0.000 0.289 190 G C -1.853 172.856 174.900 -0.318 0.000 1.302 190 G CA -0.887 44.140 45.100 -0.121 0.000 0.936 190 G HN 0.462 nan 8.290 nan 0.000 0.513 191 L N 0.497 121.371 121.223 -0.581 0.000 2.272 191 L HA 0.591 4.931 4.340 0.000 0.000 0.289 191 L C -0.936 175.331 176.870 -1.006 0.000 1.032 191 L CA -0.647 53.840 54.840 -0.589 0.000 0.810 191 L CB 1.069 42.946 42.059 -0.304 0.000 1.205 191 L HN 0.521 nan 8.230 nan 0.000 0.422 192 Y N 2.174 122.344 120.300 -0.217 0.000 2.350 192 Y HA 0.470 5.020 4.550 0.000 0.000 0.338 192 Y C -0.493 175.243 175.900 -0.275 0.000 0.961 192 Y CA -0.674 57.349 58.100 -0.129 0.000 1.100 192 Y CB 1.448 39.854 38.460 -0.090 0.000 1.179 192 Y HN 0.320 nan 8.280 nan 0.000 0.454 193 Y N 1.065 121.373 120.300 0.012 0.000 2.457 193 Y HA 0.815 5.365 4.550 0.000 0.000 0.333 193 Y C 0.697 176.543 175.900 -0.089 0.000 1.119 193 Y CA -0.721 57.352 58.100 -0.046 0.000 1.143 193 Y CB 2.241 40.681 38.460 -0.034 0.000 1.230 193 Y HN 0.741 nan 8.280 nan 0.000 0.469 194 G N 0.795 109.602 108.800 0.012 0.000 2.600 194 G HA2 0.621 4.581 3.960 0.000 0.000 0.293 194 G HA3 0.621 4.581 3.960 0.000 0.000 0.293 194 G C -2.028 172.835 174.900 -0.060 0.000 1.408 194 G CA -0.955 44.093 45.100 -0.087 0.000 0.782 194 G HN 0.453 nan 8.290 nan 0.000 0.482 195 Q N -1.178 118.586 119.800 -0.060 0.000 2.416 195 Q HA 0.415 4.755 4.340 0.000 0.000 0.281 195 Q C -0.819 175.235 176.000 0.091 0.000 1.067 195 Q CA -0.750 55.071 55.803 0.030 0.000 0.809 195 Q CB 3.008 31.745 28.738 -0.000 0.000 1.418 195 Q HN 0.733 nan 8.270 nan 0.000 0.411 196 C N 1.286 120.739 119.300 0.256 0.000 2.590 196 C HA 0.096 4.556 4.460 0.000 0.000 0.411 196 C C 0.697 175.868 174.990 0.301 0.000 1.420 196 C CA 0.457 59.734 59.018 0.432 0.000 1.643 196 C CB -0.763 27.271 27.740 0.491 0.000 2.528 196 C HN 0.761 nan 8.230 nan 0.000 0.606 197 S N 3.263 119.176 115.700 0.356 0.000 2.624 197 S HA 0.265 4.735 4.470 0.000 0.000 0.246 197 S C -0.522 174.245 174.600 0.278 0.000 1.072 197 S CA -0.136 58.236 58.200 0.286 0.000 1.045 197 S CB -0.132 63.160 63.200 0.153 0.000 0.851 197 S HN 0.867 nan 8.310 nan 0.000 0.480 198 E N 1.382 121.765 120.200 0.305 0.000 2.291 198 E HA 0.359 4.709 4.350 0.000 0.000 0.276 198 E C -0.791 175.611 176.600 -0.329 0.000 0.896 198 E CA -0.541 55.872 56.400 0.022 0.000 0.774 198 E CB 0.994 30.706 29.700 0.020 0.000 1.227 198 E HN 0.260 nan 8.360 nan 0.000 0.413 199 I N 4.918 125.104 120.570 -0.639 0.000 2.828 199 I HA -0.088 4.082 4.170 0.000 0.000 0.292 199 I C 0.328 176.183 176.117 -0.436 0.000 1.206 199 I CA 0.591 61.344 61.300 -0.912 0.000 1.420 199 I CB 0.058 37.789 38.000 -0.449 0.000 1.368 199 I HN 0.825 nan 8.210 nan 0.000 0.556 200 C N 4.859 124.004 119.300 -0.258 0.000 3.226 200 C HA 0.791 5.251 4.460 0.000 0.000 0.258 200 C C 0.599 175.764 174.990 0.292 0.000 1.688 200 C CA -0.014 58.940 59.018 -0.108 0.000 1.774 200 C CB -1.170 26.402 27.740 -0.279 0.000 3.167 200 C HN 1.210 nan 8.230 nan 0.000 0.509 201 G N 1.727 110.672 108.800 0.242 0.000 2.396 201 G HA2 0.026 3.986 3.960 0.000 0.000 0.254 201 G HA3 0.026 3.986 3.960 0.000 0.000 0.254 201 G C 0.605 175.596 174.900 0.152 0.000 1.248 201 G CA 0.172 45.483 45.100 0.351 0.000 1.033 201 G HN 0.841 nan 8.290 nan 0.000 0.502 202 S N -0.169 115.511 115.700 -0.032 0.000 2.387 202 S HA -0.136 4.334 4.470 0.000 0.000 0.230 202 S C 1.306 175.635 174.600 -0.452 0.000 1.035 202 S CA 1.775 59.814 58.200 -0.269 0.000 1.014 202 S CB -0.216 62.776 63.200 -0.347 0.000 0.836 202 S HN 0.642 nan 8.310 nan 0.000 0.466 203 N N 0.420 118.436 118.700 -1.142 0.000 2.321 203 N HA 0.119 4.859 4.740 0.000 0.000 0.242 203 N C 0.787 176.117 175.510 -0.301 0.000 1.141 203 N CA 0.023 52.633 53.050 -0.733 0.000 0.864 203 N CB 0.178 38.173 38.487 -0.821 0.000 1.100 203 N HN 0.417 nan 8.380 nan 0.000 0.510 204 H N 1.477 120.421 119.070 -0.211 0.000 2.353 204 H HA -0.078 4.478 4.556 0.000 0.000 0.298 204 H C 1.479 176.722 175.328 -0.141 0.000 1.103 204 H CA 1.940 57.994 56.048 0.009 0.000 1.293 204 H CB 0.014 29.778 29.762 0.002 0.000 1.372 204 H HN 0.027 nan 8.280 nan 0.000 0.501 205 S N -0.833 114.492 115.700 -0.625 0.000 2.555 205 S HA -0.003 4.467 4.470 0.000 0.000 0.230 205 S C 0.396 174.533 174.600 -0.772 0.000 0.978 205 S CA 0.594 58.219 58.200 -0.957 0.000 0.934 205 S CB -0.103 62.298 63.200 -1.333 0.000 0.766 205 S HN 0.461 nan 8.310 nan 0.000 0.533 206 F N 1.485 121.448 119.950 0.022 0.000 2.841 206 F HA 0.419 4.946 4.527 0.000 0.000 0.358 206 F C 0.254 176.166 175.800 0.187 0.000 1.261 206 F CA -0.714 57.334 58.000 0.082 0.000 1.233 206 F CB 0.164 39.184 39.000 0.034 0.000 1.008 206 F HN 0.104 nan 8.300 nan 0.000 0.507 207 M N 0.700 120.498 119.600 0.330 0.000 2.400 207 M HA 0.488 4.968 4.480 0.000 0.000 0.241 207 M C -3.332 173.261 176.300 0.488 0.000 1.158 207 M CA -1.611 53.919 55.300 0.383 0.000 0.613 207 M CB 0.937 33.706 32.600 0.282 0.000 1.615 207 M HN -0.268 nan 8.290 nan 0.000 0.371 208 P HA 0.543 nan 4.420 nan 0.000 0.276 208 P C -0.869 176.605 177.300 0.290 0.000 1.261 208 P CA -0.193 63.091 63.100 0.306 0.000 0.800 208 P CB 1.580 33.437 31.700 0.261 0.000 1.066 209 I N -0.073 120.535 120.570 0.063 0.000 2.465 209 I HA 0.322 4.492 4.170 0.000 0.000 0.291 209 I C -0.531 175.514 176.117 -0.119 0.000 1.014 209 I CA -0.739 60.493 61.300 -0.114 0.000 1.093 209 I CB 2.117 39.738 38.000 -0.631 0.000 1.267 209 I HN -0.003 nan 8.210 nan 0.000 0.431 210 V N 6.860 126.702 119.914 -0.120 0.000 2.525 210 V HA 0.468 4.588 4.120 0.000 0.000 0.299 210 V C -0.250 175.697 176.094 -0.244 0.000 1.034 210 V CA -0.616 61.486 62.300 -0.331 0.000 0.863 210 V CB 1.715 33.308 31.823 -0.384 0.000 0.999 210 V HN 0.453 nan 8.190 nan 0.000 0.423 211 L N 3.571 124.650 121.223 -0.239 0.000 2.334 211 L HA 0.693 5.033 4.340 0.000 0.000 0.275 211 L C 0.032 176.826 176.870 -0.126 0.000 1.036 211 L CA -0.424 54.349 54.840 -0.111 0.000 0.807 211 L CB 1.783 43.844 42.059 0.002 0.000 1.231 211 L HN 0.737 nan 8.230 nan 0.000 0.438 212 E N 3.182 123.317 120.200 -0.109 0.000 2.235 212 E HA 0.339 4.689 4.350 0.000 0.000 0.252 212 E C -1.601 174.956 176.600 -0.071 0.000 0.886 212 E CA -0.634 55.692 56.400 -0.123 0.000 0.767 212 E CB 1.221 30.816 29.700 -0.175 0.000 1.205 212 E HN 0.391 nan 8.360 nan 0.000 0.421 213 L N 5.710 126.937 121.223 0.006 0.000 2.275 213 L HA 0.501 4.841 4.340 0.000 0.000 0.288 213 L C -0.078 176.797 176.870 0.008 0.000 1.046 213 L CA -0.634 54.223 54.840 0.029 0.000 0.805 213 L CB 0.920 43.053 42.059 0.124 0.000 1.193 213 L HN 0.543 nan 8.230 nan 0.000 0.426 214 V N 2.523 122.442 119.914 0.009 0.000 3.159 214 V HA 0.706 4.826 4.120 0.000 0.000 0.308 214 V C -2.745 173.407 176.094 0.097 0.000 1.190 214 V CA -2.500 59.815 62.300 0.025 0.000 1.037 214 V CB 2.055 33.903 31.823 0.042 0.000 1.060 214 V HN 0.480 nan 8.190 nan 0.000 0.437 215 P HA 0.193 nan 4.420 nan 0.000 0.269 215 P C 0.760 178.223 177.300 0.273 0.000 1.215 215 P CA -0.221 62.999 63.100 0.201 0.000 0.780 215 P CB 0.600 32.465 31.700 0.274 0.000 0.898 216 L N 3.336 124.687 121.223 0.214 0.000 2.034 216 L HA -0.258 4.082 4.340 0.000 0.000 0.217 216 L C 1.973 179.019 176.870 0.292 0.000 1.077 216 L CA 2.096 57.093 54.840 0.261 0.000 0.769 216 L CB -0.979 41.189 42.059 0.181 0.000 0.890 216 L HN 0.301 nan 8.230 nan 0.000 0.435 217 K N -1.248 119.268 120.400 0.193 0.000 2.063 217 K HA -0.225 4.095 4.320 0.000 0.000 0.208 217 K C 2.177 178.792 176.600 0.026 0.000 1.048 217 K CA 2.166 58.492 56.287 0.065 0.000 0.928 217 K CB -0.530 31.945 32.500 -0.041 0.000 0.713 217 K HN 0.447 nan 8.250 nan 0.000 0.442 218 Y N -0.504 119.876 120.300 0.133 0.000 2.293 218 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 218 Y C 2.149 178.170 175.900 0.202 0.000 1.137 218 Y CA 1.033 59.214 58.100 0.135 0.000 1.202 218 Y CB -0.403 38.121 38.460 0.105 0.000 0.990 218 Y HN 0.039 nan 8.280 nan 0.000 0.537 219 F N 1.396 121.498 119.950 0.253 0.000 2.095 219 F HA -0.223 4.304 4.527 0.000 0.000 0.298 219 F C 1.970 177.954 175.800 0.307 0.000 1.104 219 F CA 1.853 60.005 58.000 0.253 0.000 1.232 219 F CB -0.470 38.650 39.000 0.199 0.000 0.987 219 F HN 0.060 nan 8.300 nan 0.000 0.475 220 E N -0.029 120.189 120.200 0.031 0.000 2.077 220 E HA -0.222 4.128 4.350 0.000 0.000 0.193 220 E C 2.225 178.766 176.600 -0.099 0.000 0.989 220 E CA 1.305 57.651 56.400 -0.091 0.000 0.800 220 E CB -0.201 29.499 29.700 -0.000 0.000 0.746 220 E HN 0.377 nan 8.360 nan 0.000 0.452 221 K N 0.064 120.444 120.400 -0.033 0.000 2.032 221 K HA -0.209 4.111 4.320 0.000 0.000 0.209 221 K C 1.862 178.447 176.600 -0.025 0.000 1.048 221 K CA 1.561 57.826 56.287 -0.038 0.000 0.927 221 K CB -0.245 32.241 32.500 -0.024 0.000 0.712 221 K HN 0.212 nan 8.250 nan 0.000 0.441 222 W N 1.458 122.674 121.300 -0.140 0.000 2.335 222 W HA -0.218 4.442 4.660 0.000 0.000 0.311 222 W C 2.039 178.408 176.519 -0.251 0.000 1.213 222 W CA 1.981 59.228 57.345 -0.163 0.000 1.274 222 W CB -0.454 28.930 29.460 -0.126 0.000 1.148 222 W HN -0.052 nan 8.180 nan 0.000 0.498 223 S N 0.872 116.271 115.700 -0.503 0.000 2.365 223 S HA -0.287 4.183 4.470 0.000 0.000 0.225 223 S C 2.048 176.352 174.600 -0.494 0.000 1.039 223 S CA 1.873 59.663 58.200 -0.682 0.000 1.033 223 S CB -1.333 61.593 63.200 -0.456 0.000 0.887 223 S HN 0.483 nan 8.310 nan 0.000 0.447 224 A N 2.331 124.959 122.820 -0.319 0.000 1.837 224 A HA -0.206 4.114 4.320 0.000 0.000 0.216 224 A C 2.445 179.864 177.584 -0.275 0.000 1.210 224 A CA 2.863 54.757 52.037 -0.237 0.000 0.632 224 A CB -1.613 17.290 19.000 -0.162 0.000 0.843 224 A HN 0.687 nan 8.150 nan 0.000 0.448 225 S N -0.833 114.708 115.700 -0.264 0.000 2.389 225 S HA -0.267 4.203 4.470 0.000 0.000 0.231 225 S C 1.729 176.144 174.600 -0.309 0.000 1.052 225 S CA 2.194 60.253 58.200 -0.236 0.000 1.053 225 S CB -0.546 62.549 63.200 -0.176 0.000 0.886 225 S HN 0.494 nan 8.310 nan 0.000 0.456 226 M N 1.544 120.817 119.600 -0.546 0.000 2.633 226 M HA 0.356 4.836 4.480 0.000 0.000 0.226 226 M C 0.426 176.513 176.300 -0.354 0.000 1.137 226 M CA -0.096 54.878 55.300 -0.543 0.000 1.020 226 M CB -0.584 31.447 32.600 -0.947 0.000 1.675 226 M HN 0.310 nan 8.290 nan 0.000 0.500 227 L N 0.000 121.056 121.223 -0.278 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.740 54.840 -0.166 0.000 0.813 227 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502