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 1e92_1_A DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRNDXXX XXXXXGDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDDMPP AVWEGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.919 176.094 -0.292 0.000 1.182 6 V CA 0.000 62.157 62.300 -0.239 0.000 1.235 6 V CB 0.000 31.686 31.823 -0.229 0.000 1.184 7 P HA 0.427 nan 4.420 nan 0.000 0.272 7 P C -0.886 176.272 177.300 -0.238 0.000 1.230 7 P CA -0.066 62.823 63.100 -0.352 0.000 0.788 7 P CB 1.671 33.015 31.700 -0.593 0.000 0.949 8 V N 0.967 120.844 119.914 -0.061 0.000 2.555 8 V HA 0.639 4.759 4.120 0.001 0.000 0.302 8 V C 0.136 176.331 176.094 0.168 0.000 1.038 8 V CA -0.689 61.587 62.300 -0.040 0.000 0.887 8 V CB 1.494 33.258 31.823 -0.097 0.000 0.991 8 V HN 0.858 nan 8.190 nan 0.000 0.434 9 A N 4.538 127.430 122.820 0.121 0.000 2.355 9 A HA 0.868 5.189 4.320 0.001 0.000 0.317 9 A C -1.236 176.415 177.584 0.112 0.000 1.094 9 A CA -0.557 51.523 52.037 0.072 0.000 0.764 9 A CB 1.440 20.345 19.000 -0.159 0.000 1.230 9 A HN 0.853 nan 8.150 nan 0.000 0.448 10 L N 3.445 124.754 121.223 0.143 0.000 2.287 10 L HA 0.691 5.032 4.340 0.001 0.000 0.287 10 L C -1.104 175.827 176.870 0.102 0.000 1.022 10 L CA -0.204 54.731 54.840 0.158 0.000 0.814 10 L CB 1.386 43.561 42.059 0.193 0.000 1.217 10 L HN 0.362 nan 8.230 nan 0.000 0.420 11 V N 4.134 124.115 119.914 0.111 0.000 2.378 11 V HA 0.467 4.588 4.120 0.001 0.000 0.288 11 V C 0.391 176.566 176.094 0.135 0.000 1.016 11 V CA -0.359 61.993 62.300 0.088 0.000 0.840 11 V CB 1.556 33.424 31.823 0.076 0.000 0.994 11 V HN 0.896 nan 8.190 nan 0.000 0.431 12 T N 0.966 115.575 114.554 0.091 0.000 2.910 12 T HA 0.522 4.872 4.350 0.001 0.000 0.293 12 T C 1.024 175.873 174.700 0.248 0.000 1.015 12 T CA 0.352 62.529 62.100 0.128 0.000 1.094 12 T CB 1.330 70.129 68.868 -0.116 0.000 0.968 12 T HN 1.914 nan 8.240 nan 0.000 0.521 13 G N 1.149 110.244 108.800 0.492 0.000 2.338 13 G HA2 -0.035 3.926 3.960 0.001 0.000 0.296 13 G HA3 -0.035 3.926 3.960 0.001 0.000 0.296 13 G C 0.728 175.747 174.900 0.198 0.000 1.040 13 G CA 0.037 45.319 45.100 0.305 0.000 1.004 13 G HN 1.539 nan 8.290 nan 0.000 0.509 14 A N -0.815 122.125 122.820 0.200 0.000 2.251 14 A HA 0.648 4.968 4.320 0.001 0.000 0.209 14 A C 2.463 180.106 177.584 0.098 0.000 1.187 14 A CA 1.371 53.490 52.037 0.136 0.000 0.823 14 A CB -0.154 18.930 19.000 0.142 0.000 0.846 14 A HN 1.769 nan 8.150 nan 0.000 0.486 15 A N 0.402 123.281 122.820 0.098 0.000 2.015 15 A HA 0.096 4.417 4.320 0.001 0.000 0.219 15 A C 1.218 178.821 177.584 0.031 0.000 1.163 15 A CA 1.456 53.520 52.037 0.045 0.000 0.646 15 A CB -0.101 18.913 19.000 0.024 0.000 0.806 15 A HN 0.645 nan 8.150 nan 0.000 0.448 16 K N -3.817 116.612 120.400 0.049 0.000 2.373 16 K HA 0.629 4.950 4.320 0.001 0.000 0.274 16 K C 0.080 176.706 176.600 0.043 0.000 1.024 16 K CA -0.951 55.358 56.287 0.037 0.000 0.867 16 K CB 1.092 33.611 32.500 0.032 0.000 1.524 16 K HN 0.027 nan 8.250 nan 0.000 0.406 17 R N -0.583 119.939 120.500 0.036 0.000 3.682 17 R HA -0.285 4.056 4.340 0.001 0.000 0.519 17 R C 1.675 177.996 176.300 0.035 0.000 0.241 17 R CA 1.872 57.994 56.100 0.037 0.000 1.619 17 R CB -1.867 28.459 30.300 0.043 0.000 0.923 17 R HN 0.609 nan 8.270 nan 0.000 0.598 18 L N -0.085 121.158 121.223 0.035 0.000 2.046 18 L HA -0.110 4.231 4.340 0.001 0.000 0.208 18 L C 2.567 179.458 176.870 0.036 0.000 1.077 18 L CA 1.847 56.706 54.840 0.031 0.000 0.747 18 L CB -0.931 41.142 42.059 0.024 0.000 0.896 18 L HN 0.856 nan 8.230 nan 0.000 0.432 19 G N -0.063 108.766 108.800 0.048 0.000 2.418 19 G HA2 -0.284 3.677 3.960 0.001 0.000 0.217 19 G HA3 -0.284 3.677 3.960 0.001 0.000 0.217 19 G C 1.795 176.726 174.900 0.051 0.000 1.158 19 G CA 0.602 45.736 45.100 0.057 0.000 0.771 19 G HN 0.246 nan 8.290 nan 0.000 0.545 20 R N 0.354 120.882 120.500 0.046 0.000 2.073 20 R HA -0.077 4.264 4.340 0.001 0.000 0.234 20 R C 2.653 178.970 176.300 0.028 0.000 1.134 20 R CA 1.827 57.948 56.100 0.035 0.000 0.952 20 R CB -0.635 29.681 30.300 0.025 0.000 0.850 20 R HN 0.353 nan 8.270 nan 0.000 0.433 21 S N 0.248 115.965 115.700 0.028 0.000 2.382 21 S HA -0.075 4.395 4.470 0.001 0.000 0.228 21 S C 1.972 176.588 174.600 0.026 0.000 1.027 21 S CA 1.109 59.324 58.200 0.025 0.000 0.991 21 S CB -0.141 63.074 63.200 0.025 0.000 0.823 21 S HN 0.365 nan 8.310 nan 0.000 0.469 22 I N 1.313 121.897 120.570 0.023 0.000 2.202 22 I HA -0.115 4.055 4.170 0.001 0.000 0.242 22 I C 2.767 178.889 176.117 0.009 0.000 1.091 22 I CA 1.057 62.364 61.300 0.011 0.000 1.368 22 I CB -0.508 37.496 38.000 0.006 0.000 1.058 22 I HN 0.347 nan 8.210 nan 0.000 0.410 23 A N 0.531 123.367 122.820 0.026 0.000 1.902 23 A HA -0.232 4.089 4.320 0.001 0.000 0.217 23 A C 2.188 179.809 177.584 0.063 0.000 1.181 23 A CA 1.762 53.824 52.037 0.041 0.000 0.623 23 A CB -0.580 18.453 19.000 0.054 0.000 0.818 23 A HN 0.452 nan 8.150 nan 0.000 0.443 24 E N -0.752 119.475 120.200 0.046 0.000 2.072 24 E HA -0.086 4.264 4.350 0.001 0.000 0.191 24 E C 2.155 178.810 176.600 0.093 0.000 0.985 24 E CA 0.740 57.175 56.400 0.057 0.000 0.801 24 E CB -0.365 29.352 29.700 0.027 0.000 0.750 24 E HN 0.606 nan 8.360 nan 0.000 0.452 25 G N 1.144 109.980 108.800 0.061 0.000 2.418 25 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 25 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 25 G C 1.573 176.513 174.900 0.067 0.000 1.158 25 G CA 0.425 45.560 45.100 0.060 0.000 0.771 25 G HN 0.071 nan 8.290 nan 0.000 0.545 26 L N -0.631 120.609 121.223 0.027 0.000 2.056 26 L HA -0.050 4.291 4.340 0.001 0.000 0.207 26 L C 2.660 179.624 176.870 0.156 0.000 1.078 26 L CA 1.088 55.913 54.840 -0.024 0.000 0.749 26 L CB -0.510 41.391 42.059 -0.264 0.000 0.901 26 L HN 0.282 nan 8.230 nan 0.000 0.433 27 H N 0.539 119.644 119.070 0.059 0.000 2.352 27 H HA -0.158 4.398 4.556 0.001 0.000 0.299 27 H C 2.062 177.432 175.328 0.070 0.000 1.097 27 H CA 1.613 57.704 56.048 0.072 0.000 1.311 27 H CB 0.354 30.143 29.762 0.044 0.000 1.377 27 H HN 0.329 nan 8.280 nan 0.000 0.504 28 A N 0.917 123.844 122.820 0.179 0.000 2.070 28 A HA -0.105 4.216 4.320 0.001 0.000 0.220 28 A C 2.086 179.703 177.584 0.055 0.000 1.159 28 A CA 1.253 53.358 52.037 0.112 0.000 0.656 28 A CB -0.102 18.961 19.000 0.106 0.000 0.800 28 A HN 0.380 nan 8.150 nan 0.000 0.453 29 E N -1.471 118.781 120.200 0.087 0.000 2.478 29 E HA 0.175 4.526 4.350 0.001 0.000 0.194 29 E C 1.282 177.882 176.600 -0.001 0.000 1.045 29 E CA 0.761 57.212 56.400 0.085 0.000 0.868 29 E CB 0.120 29.937 29.700 0.196 0.000 0.885 29 E HN 0.773 nan 8.360 nan 0.000 0.505 30 G N 0.333 109.095 108.800 -0.064 0.000 2.192 30 G HA2 -0.230 3.731 3.960 0.001 0.000 0.193 30 G HA3 -0.230 3.731 3.960 0.001 0.000 0.193 30 G C -0.116 174.630 174.900 -0.256 0.000 0.999 30 G CA -0.419 44.564 45.100 -0.194 0.000 0.659 30 G HN 0.164 nan 8.290 nan 0.000 0.503 31 Y N 1.471 121.639 120.300 -0.219 0.000 2.397 31 Y HA 0.546 5.096 4.550 0.001 0.000 0.335 31 Y C 1.016 176.734 175.900 -0.304 0.000 1.213 31 Y CA 0.414 58.377 58.100 -0.228 0.000 1.391 31 Y CB 1.008 39.386 38.460 -0.137 0.000 1.293 31 Y HN 0.423 nan 8.280 nan 0.000 0.557 32 A N 2.471 125.129 122.820 -0.270 0.000 2.327 32 A HA 0.674 4.994 4.320 0.001 0.000 0.283 32 A C -1.017 176.357 177.584 -0.351 0.000 1.127 32 A CA -0.548 51.175 52.037 -0.524 0.000 0.810 32 A CB 0.375 18.568 19.000 -1.346 0.000 1.066 32 A HN 0.518 nan 8.150 nan 0.000 0.492 33 V N 1.464 121.327 119.914 -0.085 0.000 2.588 33 V HA 0.348 4.469 4.120 0.001 0.000 0.304 33 V C -0.288 175.997 176.094 0.319 0.000 1.042 33 V CA -0.725 61.639 62.300 0.107 0.000 0.877 33 V CB 1.477 33.391 31.823 0.151 0.000 0.996 33 V HN 1.043 nan 8.190 nan 0.000 0.425 34 C N 7.184 126.685 119.300 0.336 0.000 2.246 34 C HA 0.618 5.079 4.460 0.001 0.000 0.329 34 C C 0.032 175.163 174.990 0.235 0.000 1.221 34 C CA -0.618 58.609 59.018 0.348 0.000 1.697 34 C CB -1.295 26.653 27.740 0.348 0.000 2.312 34 C HN 0.801 nan 8.230 nan 0.000 0.509 35 L N 8.082 129.432 121.223 0.212 0.000 2.268 35 L HA 0.361 4.701 4.340 0.001 0.000 0.289 35 L C 0.813 177.829 176.870 0.245 0.000 1.064 35 L CA -0.064 54.896 54.840 0.200 0.000 0.824 35 L CB -0.026 42.127 42.059 0.157 0.000 1.202 35 L HN 0.728 nan 8.230 nan 0.000 0.433 36 H N 4.769 123.930 119.070 0.153 0.000 2.511 36 H HA 0.386 4.943 4.556 0.001 0.000 0.346 36 H C -1.400 174.047 175.328 0.197 0.000 1.128 36 H CA -0.311 55.807 56.048 0.115 0.000 1.342 36 H CB 1.493 31.290 29.762 0.058 0.000 1.470 36 H HN 0.571 nan 8.280 nan 0.000 0.546 37 Y N 1.637 121.425 120.300 -0.853 0.000 2.625 37 Y HA 0.269 4.819 4.550 0.001 0.000 0.338 37 Y C 0.048 175.647 175.900 -0.501 0.000 1.123 37 Y CA -0.911 56.877 58.100 -0.520 0.000 1.046 37 Y CB 1.102 39.457 38.460 -0.175 0.000 1.299 37 Y HN 0.733 nan 8.280 nan 0.000 0.464 38 H N 0.774 119.760 119.070 -0.140 0.000 2.311 38 H HA 0.431 4.987 4.556 0.001 0.000 0.289 38 H C 0.807 176.210 175.328 0.124 0.000 1.022 38 H CA 0.111 56.117 56.048 -0.069 0.000 1.416 38 H CB 0.734 30.537 29.762 0.068 0.000 1.480 38 H HN 0.783 nan 8.280 nan 0.000 0.609 39 R N 0.143 120.648 120.500 0.008 0.000 2.335 39 R HA 0.213 4.553 4.340 0.001 0.000 0.210 39 R C 0.420 176.747 176.300 0.045 0.000 0.892 39 R CA 0.145 56.209 56.100 -0.061 0.000 1.048 39 R CB 0.824 31.018 30.300 -0.176 0.000 1.067 39 R HN 0.003 nan 8.270 nan 0.000 0.524 40 S N 1.395 117.152 115.700 0.095 0.000 3.513 40 S HA 0.195 4.666 4.470 0.001 0.000 0.209 40 S C 1.057 175.496 174.600 -0.268 0.000 1.446 40 S CA -0.202 57.979 58.200 -0.031 0.000 1.150 40 S CB 0.837 64.040 63.200 0.005 0.000 1.266 40 S HN 0.343 nan 8.310 nan 0.000 0.502 41 A N 2.165 124.773 122.820 -0.353 0.000 1.883 41 A HA -0.063 4.258 4.320 0.001 0.000 0.217 41 A C 2.343 179.653 177.584 -0.456 0.000 1.186 41 A CA 1.773 53.371 52.037 -0.731 0.000 0.624 41 A CB -0.962 17.860 19.000 -0.297 0.000 0.822 41 A HN 0.686 nan 8.150 nan 0.000 0.444 42 A N -0.496 122.180 122.820 -0.240 0.000 1.902 42 A HA -0.117 4.203 4.320 0.001 0.000 0.217 42 A C 1.899 179.392 177.584 -0.152 0.000 1.181 42 A CA 1.965 53.906 52.037 -0.161 0.000 0.623 42 A CB -0.481 18.459 19.000 -0.099 0.000 0.818 42 A HN 0.516 nan 8.150 nan 0.000 0.443 43 E N 0.098 120.212 120.200 -0.144 0.000 2.047 43 E HA -0.009 4.341 4.350 0.001 0.000 0.191 43 E C 2.287 178.813 176.600 -0.123 0.000 0.987 43 E CA 1.350 57.688 56.400 -0.103 0.000 0.799 43 E CB -0.493 29.168 29.700 -0.067 0.000 0.752 43 E HN 0.560 nan 8.360 nan 0.000 0.449 44 A N 1.417 124.115 122.820 -0.204 0.000 1.883 44 A HA -0.240 4.080 4.320 0.001 0.000 0.217 44 A C 1.867 179.359 177.584 -0.153 0.000 1.186 44 A CA 1.831 53.755 52.037 -0.189 0.000 0.624 44 A CB -0.637 18.137 19.000 -0.376 0.000 0.822 44 A HN 0.168 nan 8.150 nan 0.000 0.444 45 N N 0.320 118.895 118.700 -0.207 0.000 2.244 45 N HA -0.074 4.666 4.740 0.001 0.000 0.183 45 N C 1.813 177.276 175.510 -0.078 0.000 1.016 45 N CA 1.398 54.374 53.050 -0.123 0.000 0.866 45 N CB -0.512 37.897 38.487 -0.129 0.000 0.980 45 N HN 0.501 nan 8.380 nan 0.000 0.430 46 A N 1.022 123.793 122.820 -0.082 0.000 1.898 46 A HA -0.056 4.265 4.320 0.001 0.000 0.216 46 A C 2.197 179.752 177.584 -0.048 0.000 1.181 46 A CA 0.768 52.771 52.037 -0.056 0.000 0.620 46 A CB -0.574 18.393 19.000 -0.054 0.000 0.819 46 A HN 0.210 nan 8.150 nan 0.000 0.442 47 L N -0.140 121.053 121.223 -0.050 0.000 2.017 47 L HA -0.086 4.254 4.340 0.001 0.000 0.208 47 L C 2.538 179.381 176.870 -0.045 0.000 1.073 47 L CA 2.631 57.445 54.840 -0.044 0.000 0.745 47 L CB -0.999 41.043 42.059 -0.030 0.000 0.894 47 L HN 0.332 nan 8.230 nan 0.000 0.432 48 S N -0.736 114.948 115.700 -0.027 0.000 2.359 48 S HA -0.198 4.272 4.470 0.001 0.000 0.224 48 S C 2.172 176.766 174.600 -0.009 0.000 1.035 48 S CA 1.365 59.563 58.200 -0.004 0.000 1.018 48 S CB -0.535 62.672 63.200 0.012 0.000 0.876 48 S HN 0.683 nan 8.310 nan 0.000 0.448 49 A N 0.467 123.276 122.820 -0.017 0.000 1.883 49 A HA -0.099 4.222 4.320 0.001 0.000 0.217 49 A C 2.394 179.968 177.584 -0.016 0.000 1.186 49 A CA 2.406 54.437 52.037 -0.010 0.000 0.624 49 A CB -1.653 17.337 19.000 -0.016 0.000 0.822 49 A HN 0.588 nan 8.150 nan 0.000 0.444 50 T N 0.571 115.104 114.554 -0.036 0.000 2.684 50 T HA -0.115 4.235 4.350 0.001 0.000 0.267 50 T C 1.820 176.473 174.700 -0.078 0.000 1.036 50 T CA 1.611 63.682 62.100 -0.047 0.000 1.148 50 T CB -0.429 68.406 68.868 -0.056 0.000 0.863 50 T HN 0.391 nan 8.240 nan 0.000 0.436 51 L N 1.012 122.148 121.223 -0.145 0.000 2.056 51 L HA -0.079 4.261 4.340 0.001 0.000 0.207 51 L C 2.595 179.441 176.870 -0.041 0.000 1.078 51 L CA 0.973 55.629 54.840 -0.307 0.000 0.749 51 L CB -0.635 41.119 42.059 -0.509 0.000 0.901 51 L HN 0.216 nan 8.230 nan 0.000 0.433 52 N N 0.380 119.099 118.700 0.032 0.000 2.244 52 N HA -0.115 4.625 4.740 0.001 0.000 0.183 52 N C 1.853 177.410 175.510 0.080 0.000 1.016 52 N CA 1.410 54.520 53.050 0.099 0.000 0.866 52 N CB -0.058 38.483 38.487 0.090 0.000 0.980 52 N HN 0.311 nan 8.380 nan 0.000 0.430 53 A N 1.233 124.079 122.820 0.044 0.000 1.968 53 A HA -0.049 4.271 4.320 0.001 0.000 0.217 53 A C 2.250 179.866 177.584 0.053 0.000 1.169 53 A CA 0.864 52.925 52.037 0.040 0.000 0.638 53 A CB -0.218 18.794 19.000 0.020 0.000 0.812 53 A HN 0.211 nan 8.150 nan 0.000 0.446 54 R N -1.547 118.991 120.500 0.064 0.000 2.090 54 R HA 0.088 4.428 4.340 0.001 0.000 0.228 54 R C 0.869 177.246 176.300 0.127 0.000 1.110 54 R CA 1.071 57.230 56.100 0.097 0.000 0.973 54 R CB 0.043 30.422 30.300 0.132 0.000 0.869 54 R HN 0.335 nan 8.270 nan 0.000 0.440 55 R N 0.491 121.092 120.500 0.168 0.000 2.531 55 R HA 0.255 4.596 4.340 0.001 0.000 0.293 55 R C -2.845 173.550 176.300 0.157 0.000 1.124 55 R CA -2.021 54.166 56.100 0.144 0.000 0.945 55 R CB 1.772 32.152 30.300 0.132 0.000 1.195 55 R HN -0.159 nan 8.270 nan 0.000 0.433 56 P HA -0.045 nan 4.420 nan 0.000 0.264 56 P C -0.627 176.783 177.300 0.184 0.000 1.183 56 P CA 0.478 63.657 63.100 0.130 0.000 0.763 56 P CB 0.431 32.188 31.700 0.096 0.000 0.807 57 N N 1.467 120.306 118.700 0.231 0.000 2.725 57 N HA -0.192 4.548 4.740 0.001 0.000 0.251 57 N C 0.023 175.838 175.510 0.509 0.000 1.031 57 N CA 1.176 54.450 53.050 0.373 0.000 0.720 57 N CB -1.425 37.276 38.487 0.357 0.000 0.930 57 N HN 0.339 nan 8.380 nan 0.000 0.543 58 S N -2.074 113.870 115.700 0.407 0.000 2.629 58 S HA 0.698 5.168 4.470 0.001 0.000 0.236 58 S C 0.261 175.112 174.600 0.419 0.000 1.010 58 S CA 0.229 58.627 58.200 0.330 0.000 0.981 58 S CB 0.826 64.203 63.200 0.294 0.000 0.919 58 S HN 0.843 nan 8.310 nan 0.000 0.514 59 A N 1.360 124.494 122.820 0.522 0.000 2.594 59 A HA 0.761 5.082 4.320 0.001 0.000 0.296 59 A C -0.941 176.806 177.584 0.272 0.000 1.061 59 A CA -0.967 51.332 52.037 0.437 0.000 0.689 59 A CB 0.892 20.019 19.000 0.213 0.000 1.280 59 A HN 0.900 nan 8.150 nan 0.000 0.406 60 I N -1.339 119.349 120.570 0.197 0.000 3.191 60 I HA 0.947 5.117 4.170 0.001 0.000 0.313 60 I C -0.330 175.820 176.117 0.056 0.000 1.193 60 I CA -0.741 60.528 61.300 -0.051 0.000 0.968 60 I CB 2.416 40.175 38.000 -0.401 0.000 1.262 60 I HN 0.761 nan 8.210 nan 0.000 0.456 61 T N 0.400 114.982 114.554 0.048 0.000 2.893 61 T HA 0.839 5.189 4.350 0.001 0.000 0.291 61 T C -0.849 173.936 174.700 0.143 0.000 1.028 61 T CA -0.685 61.511 62.100 0.161 0.000 0.995 61 T CB 1.921 70.915 68.868 0.210 0.000 1.051 61 T HN 0.607 nan 8.240 nan 0.000 0.470 62 V N 2.249 122.241 119.914 0.130 0.000 2.851 62 V HA 0.537 4.658 4.120 0.001 0.000 0.307 62 V C -0.838 175.053 176.094 -0.338 0.000 1.129 62 V CA -0.893 61.396 62.300 -0.018 0.000 0.932 62 V CB 1.981 33.825 31.823 0.034 0.000 1.024 62 V HN 1.008 nan 8.190 nan 0.000 0.426 63 Q N 2.469 121.984 119.800 -0.475 0.000 2.245 63 Q HA 0.859 5.199 4.340 0.001 0.000 0.256 63 Q C -0.766 175.067 176.000 -0.278 0.000 0.942 63 Q CA -0.335 54.986 55.803 -0.805 0.000 0.896 63 Q CB 2.001 30.319 28.738 -0.700 0.000 1.272 63 Q HN 1.110 nan 8.270 nan 0.000 0.442 64 A N 3.214 125.930 122.820 -0.173 0.000 2.560 64 A HA 0.274 4.595 4.320 0.001 0.000 0.300 64 A C -1.675 175.978 177.584 0.115 0.000 1.062 64 A CA -0.748 51.332 52.037 0.072 0.000 0.767 64 A CB 1.143 20.237 19.000 0.157 0.000 1.288 64 A HN 0.670 nan 8.150 nan 0.000 0.396 65 D N 2.159 122.539 120.400 -0.034 0.000 2.295 65 D HA 0.420 5.060 4.640 0.001 0.000 0.248 65 D C 0.383 176.594 176.300 -0.147 0.000 1.154 65 D CA -0.105 53.675 54.000 -0.366 0.000 0.857 65 D CB 0.777 41.465 40.800 -0.186 0.000 1.117 65 D HN 0.402 nan 8.370 nan 0.000 0.468 66 L N 2.618 123.757 121.223 -0.140 0.000 2.685 66 L HA 0.119 4.460 4.340 0.001 0.000 0.233 66 L C 1.161 178.041 176.870 0.017 0.000 1.173 66 L CA -0.271 54.551 54.840 -0.029 0.000 0.961 66 L CB -0.113 41.925 42.059 -0.035 0.000 1.217 66 L HN 0.267 nan 8.230 nan 0.000 0.478 67 S N 0.527 116.220 115.700 -0.010 0.000 2.579 67 S HA 0.003 4.473 4.470 0.001 0.000 0.275 67 S C 0.630 175.285 174.600 0.091 0.000 1.345 67 S CA -0.403 57.831 58.200 0.056 0.000 1.031 67 S CB 0.626 63.860 63.200 0.057 0.000 0.892 67 S HN 0.336 nan 8.310 nan 0.000 0.529 68 N N 2.522 121.296 118.700 0.123 0.000 3.178 68 N HA 0.247 4.987 4.740 0.001 0.000 0.300 68 N C -0.640 174.937 175.510 0.111 0.000 1.242 68 N CA -0.226 52.908 53.050 0.141 0.000 1.192 68 N CB -0.610 37.968 38.487 0.151 0.000 1.463 68 N HN 0.525 nan 8.380 nan 0.000 0.539 69 V N -1.749 118.219 119.914 0.091 0.000 3.130 69 V HA 0.917 5.038 4.120 0.001 0.000 0.310 69 V C -0.129 176.000 176.094 0.058 0.000 1.158 69 V CA -1.481 60.862 62.300 0.072 0.000 1.029 69 V CB 1.167 33.031 31.823 0.068 0.000 1.057 69 V HN 0.220 nan 8.190 nan 0.000 0.436 70 A N 1.828 124.676 122.820 0.047 0.000 2.327 70 A HA 0.837 5.157 4.320 0.001 0.000 0.283 70 A C 0.480 178.084 177.584 0.033 0.000 1.127 70 A CA 0.260 52.317 52.037 0.034 0.000 0.810 70 A CB 0.394 19.411 19.000 0.028 0.000 1.066 70 A HN 1.654 nan 8.150 nan 0.000 0.492 71 T N -0.745 113.824 114.554 0.025 0.000 2.949 71 T HA 0.747 5.098 4.350 0.001 0.000 0.287 71 T C 0.181 174.894 174.700 0.021 0.000 1.034 71 T CA -0.135 61.982 62.100 0.028 0.000 1.018 71 T CB 1.388 70.273 68.868 0.029 0.000 1.135 71 T HN 1.433 nan 8.240 nan 0.000 0.532 72 A N 2.369 125.203 122.820 0.023 0.000 2.425 72 A HA 0.609 4.929 4.320 0.001 0.000 0.249 72 A C -1.478 176.113 177.584 0.012 0.000 1.084 72 A CA -1.178 50.870 52.037 0.017 0.000 0.781 72 A CB -0.850 18.161 19.000 0.019 0.000 1.019 72 A HN 0.821 nan 8.150 nan 0.000 0.490 82 P HA 0.417 nan 4.420 nan 0.000 0.271 82 P C -0.727 176.576 177.300 0.005 0.000 1.218 82 P CA -0.183 62.922 63.100 0.009 0.000 0.780 82 P CB 0.681 32.389 31.700 0.013 0.000 0.901 83 V N 2.642 122.557 119.914 0.002 0.000 2.432 83 V HA 0.263 4.384 4.120 0.001 0.000 0.275 83 V C 0.886 176.976 176.094 -0.006 0.000 1.043 83 V CA -0.381 61.914 62.300 -0.008 0.000 0.925 83 V CB 0.805 32.619 31.823 -0.014 0.000 0.985 83 V HN 0.709 nan 8.190 nan 0.000 0.466 84 T N 2.307 116.853 114.554 -0.014 0.000 2.849 84 T HA 0.327 4.677 4.350 0.001 0.000 0.284 84 T C 1.010 175.691 174.700 -0.031 0.000 1.004 84 T CA -0.482 61.612 62.100 -0.010 0.000 1.021 84 T CB 1.171 70.034 68.868 -0.009 0.000 1.013 84 T HN 0.372 nan 8.240 nan 0.000 0.527 85 L N 1.009 122.232 121.223 -0.000 0.000 2.042 85 L HA 0.059 4.400 4.340 0.001 0.000 0.210 85 L C 2.068 178.889 176.870 -0.081 0.000 1.076 85 L CA 1.744 56.601 54.840 0.029 0.000 0.749 85 L CB -1.429 40.736 42.059 0.178 0.000 0.893 85 L HN 0.799 nan 8.230 nan 0.000 0.432 86 F N 0.164 119.799 119.950 -0.526 0.000 2.126 86 F HA -0.213 4.315 4.527 0.001 0.000 0.299 86 F C 2.247 177.847 175.800 -0.333 0.000 1.096 86 F CA 2.170 59.679 58.000 -0.818 0.000 1.255 86 F CB -0.965 37.327 39.000 -1.179 0.000 0.997 86 F HN 0.105 nan 8.300 nan 0.000 0.479 87 T N 0.993 115.300 114.554 -0.411 0.000 2.777 87 T HA -0.149 4.202 4.350 0.001 0.000 0.266 87 T C 2.076 176.599 174.700 -0.294 0.000 1.040 87 T CA 1.521 63.382 62.100 -0.398 0.000 1.141 87 T CB -0.236 68.525 68.868 -0.179 0.000 0.868 87 T HN 0.268 nan 8.240 nan 0.000 0.444 88 R N 0.197 120.590 120.500 -0.178 0.000 2.096 88 R HA -0.043 4.298 4.340 0.001 0.000 0.235 88 R C 2.711 178.944 176.300 -0.111 0.000 1.127 88 R CA 1.234 57.271 56.100 -0.105 0.000 0.968 88 R CB -0.778 29.494 30.300 -0.046 0.000 0.861 88 R HN 0.398 nan 8.270 nan 0.000 0.440 89 C N 0.093 119.309 119.300 -0.140 0.000 2.446 89 C HA 0.010 4.471 4.460 0.001 0.000 0.277 89 C C 2.952 177.850 174.990 -0.153 0.000 1.275 89 C CA 0.663 59.627 59.018 -0.089 0.000 1.727 89 C CB -0.879 26.880 27.740 0.031 0.000 2.010 89 C HN 0.573 nan 8.230 nan 0.000 0.486 90 A N 0.678 123.280 122.820 -0.363 0.000 1.978 90 A HA -0.216 4.104 4.320 0.001 0.000 0.220 90 A C 1.964 179.449 177.584 -0.165 0.000 1.170 90 A CA 1.708 53.539 52.037 -0.344 0.000 0.636 90 A CB -0.549 18.077 19.000 -0.623 0.000 0.810 90 A HN 0.742 nan 8.150 nan 0.000 0.448 91 E N -0.254 119.858 120.200 -0.147 0.000 2.208 91 E HA -0.054 4.296 4.350 0.001 0.000 0.193 91 E C 1.838 178.432 176.600 -0.010 0.000 0.988 91 E CA 0.611 56.970 56.400 -0.068 0.000 0.828 91 E CB -0.197 29.463 29.700 -0.067 0.000 0.763 91 E HN 0.627 nan 8.360 nan 0.000 0.478 92 L N 0.400 121.622 121.223 -0.002 0.000 2.027 92 L HA -0.148 4.192 4.340 0.001 0.000 0.206 92 L C 2.454 179.383 176.870 0.098 0.000 1.074 92 L CA 0.825 55.695 54.840 0.050 0.000 0.745 92 L CB -0.452 41.632 42.059 0.041 0.000 0.898 92 L HN 0.063 nan 8.230 nan 0.000 0.433 93 V N 0.308 120.286 119.914 0.106 0.000 2.343 93 V HA -0.271 3.849 4.120 0.001 0.000 0.247 93 V C 2.787 179.030 176.094 0.249 0.000 1.051 93 V CA 1.757 64.175 62.300 0.196 0.000 1.036 93 V CB -0.906 31.034 31.823 0.195 0.000 0.654 93 V HN 0.474 nan 8.190 nan 0.000 0.451 94 A N 0.069 122.975 122.820 0.145 0.000 1.978 94 A HA -0.151 4.170 4.320 0.001 0.000 0.220 94 A C 2.417 180.099 177.584 0.162 0.000 1.170 94 A CA 2.052 54.177 52.037 0.146 0.000 0.636 94 A CB -0.725 18.295 19.000 0.034 0.000 0.810 94 A HN 0.593 nan 8.150 nan 0.000 0.448 95 A N -1.049 121.839 122.820 0.113 0.000 1.940 95 A HA -0.180 4.141 4.320 0.001 0.000 0.219 95 A C 2.270 179.916 177.584 0.102 0.000 1.176 95 A CA 1.720 53.803 52.037 0.077 0.000 0.631 95 A CB -1.191 17.836 19.000 0.045 0.000 0.814 95 A HN 0.618 nan 8.150 nan 0.000 0.446 96 C N -2.421 116.981 119.300 0.171 0.000 2.466 96 C HA -0.032 4.429 4.460 0.001 0.000 0.278 96 C C 2.462 177.532 174.990 0.133 0.000 1.288 96 C CA 0.784 59.929 59.018 0.211 0.000 1.722 96 C CB -1.608 26.241 27.740 0.181 0.000 2.017 96 C HN 0.711 nan 8.230 nan 0.000 0.488 97 Y N 1.217 121.595 120.300 0.131 0.000 2.220 97 Y HA -0.150 4.400 4.550 0.001 0.000 0.291 97 Y C 2.809 178.749 175.900 0.066 0.000 1.129 97 Y CA 1.878 60.035 58.100 0.095 0.000 1.161 97 Y CB -0.965 37.521 38.460 0.043 0.000 0.997 97 Y HN 0.249 nan 8.280 nan 0.000 0.522 98 T N -1.596 113.069 114.554 0.186 0.000 2.746 98 T HA -0.248 4.102 4.350 0.001 0.000 0.267 98 T C 1.531 176.242 174.700 0.018 0.000 1.039 98 T CA 2.066 64.217 62.100 0.084 0.000 1.142 98 T CB -0.413 68.489 68.868 0.056 0.000 0.866 98 T HN 0.449 nan 8.240 nan 0.000 0.444 99 H N -1.245 117.749 119.070 -0.127 0.000 2.384 99 H HA 0.056 4.612 4.556 0.001 0.000 0.300 99 H C 1.295 176.439 175.328 -0.306 0.000 1.057 99 H CA 1.180 57.026 56.048 -0.338 0.000 1.370 99 H CB 0.178 29.518 29.762 -0.703 0.000 1.417 99 H HN 0.322 nan 8.280 nan 0.000 0.527 100 W N -0.695 120.643 121.300 0.064 0.000 2.871 100 W HA 0.388 5.048 4.660 0.001 0.000 0.340 100 W C 0.998 177.485 176.519 -0.053 0.000 1.058 100 W CA 0.716 58.056 57.345 -0.008 0.000 1.633 100 W CB 0.209 29.695 29.460 0.044 0.000 1.067 100 W HN 0.455 nan 8.180 nan 0.000 0.554 101 G N 2.549 111.435 108.800 0.143 0.000 2.153 101 G HA2 -0.298 3.663 3.960 0.001 0.000 0.252 101 G HA3 -0.298 3.663 3.960 0.001 0.000 0.252 101 G C 0.230 175.118 174.900 -0.021 0.000 0.994 101 G CA 0.719 45.880 45.100 0.102 0.000 0.698 101 G HN 0.364 nan 8.290 nan 0.000 0.521 102 R N -2.681 117.625 120.500 -0.323 0.000 2.774 102 R HA 0.645 4.986 4.340 0.001 0.000 0.279 102 R C -1.569 174.293 176.300 -0.730 0.000 1.022 102 R CA -0.461 55.268 56.100 -0.618 0.000 0.855 102 R CB 0.754 30.950 30.300 -0.174 0.000 1.279 102 R HN 0.797 nan 8.270 nan 0.000 0.485 103 C N 1.796 120.748 119.300 -0.582 0.000 2.982 103 C HA 0.354 4.815 4.460 0.001 0.000 0.372 103 C C -0.088 174.928 174.990 0.044 0.000 1.061 103 C CA -0.424 58.473 59.018 -0.201 0.000 1.309 103 C CB 0.638 28.273 27.740 -0.174 0.000 1.766 103 C HN 0.942 nan 8.230 nan 0.000 0.504 104 D N 1.939 122.463 120.400 0.207 0.000 2.277 104 D HA 0.110 4.750 4.640 0.001 0.000 0.209 104 D C 0.403 177.059 176.300 0.593 0.000 0.970 104 D CA 1.022 55.228 54.000 0.343 0.000 0.874 104 D CB 0.840 41.714 40.800 0.123 0.000 0.982 104 D HN 0.380 nan 8.370 nan 0.000 0.504 105 V N 1.607 121.800 119.914 0.466 0.000 2.656 105 V HA 0.352 4.473 4.120 0.001 0.000 0.307 105 V C -0.998 175.230 176.094 0.224 0.000 1.051 105 V CA -0.890 61.575 62.300 0.275 0.000 0.893 105 V CB 2.820 34.652 31.823 0.014 0.000 0.999 105 V HN -0.029 nan 8.190 nan 0.000 0.426 106 L N 5.981 127.189 121.223 -0.025 0.000 2.376 106 L HA 0.757 5.097 4.340 0.001 0.000 0.275 106 L C -0.995 175.808 176.870 -0.112 0.000 0.987 106 L CA -0.111 54.681 54.840 -0.080 0.000 0.828 106 L CB 1.937 43.809 42.059 -0.312 0.000 1.249 106 L HN 0.400 nan 8.230 nan 0.000 0.409 107 V N 5.224 125.107 119.914 -0.052 0.000 2.326 107 V HA 0.439 4.559 4.120 0.001 0.000 0.281 107 V C -0.178 175.897 176.094 -0.031 0.000 1.015 107 V CA -0.666 61.604 62.300 -0.050 0.000 0.823 107 V CB 1.185 32.986 31.823 -0.036 0.000 1.009 107 V HN 0.722 nan 8.190 nan 0.000 0.436 108 N N 4.041 122.715 118.700 -0.044 0.000 2.605 108 N HA 0.085 4.826 4.740 0.001 0.000 0.258 108 N C 0.758 176.262 175.510 -0.008 0.000 1.156 108 N CA 0.146 53.177 53.050 -0.031 0.000 1.008 108 N CB 0.723 39.186 38.487 -0.040 0.000 1.354 108 N HN 0.766 nan 8.380 nan 0.000 0.509 109 N N 1.203 119.911 118.700 0.013 0.000 2.463 109 N HA 0.059 4.800 4.740 0.001 0.000 0.183 109 N C 0.257 175.804 175.510 0.062 0.000 1.064 109 N CA -0.192 52.879 53.050 0.035 0.000 0.879 109 N CB 0.304 38.818 38.487 0.044 0.000 1.148 109 N HN 0.378 nan 8.380 nan 0.000 0.451 110 A N 0.284 123.150 122.820 0.076 0.000 2.561 110 A HA 0.403 4.723 4.320 0.001 0.000 0.234 110 A C 0.065 177.711 177.584 0.103 0.000 1.055 110 A CA 0.526 52.634 52.037 0.117 0.000 0.756 110 A CB -0.124 18.955 19.000 0.132 0.000 0.986 110 A HN 0.342 nan 8.150 nan 0.000 0.505 111 S N 1.082 116.865 115.700 0.137 0.000 2.586 111 S HA 0.503 4.973 4.470 0.001 0.000 0.296 111 S C -0.527 174.188 174.600 0.191 0.000 1.120 111 S CA -0.044 58.245 58.200 0.149 0.000 0.927 111 S CB 0.484 63.774 63.200 0.150 0.000 1.114 111 S HN 1.901 nan 8.310 nan 0.000 0.453 112 S N 3.387 119.197 115.700 0.183 0.000 2.585 112 S HA 0.845 5.316 4.470 0.001 0.000 0.277 112 S C -0.779 173.917 174.600 0.160 0.000 1.241 112 S CA -0.618 57.695 58.200 0.189 0.000 1.041 112 S CB 1.097 64.407 63.200 0.183 0.000 0.987 112 S HN 1.186 nan 8.310 nan 0.000 0.512 113 F N 3.248 123.153 119.950 -0.075 0.000 2.831 113 F HA 0.593 5.120 4.527 0.001 0.000 0.346 113 F C -1.822 173.959 175.800 -0.031 0.000 1.224 113 F CA -0.780 57.100 58.000 -0.201 0.000 1.048 113 F CB 0.782 39.641 39.000 -0.236 0.000 1.339 113 F HN 0.814 nan 8.300 nan 0.000 0.514 114 Y N 3.161 123.217 120.300 -0.406 0.000 2.677 114 Y HA 0.751 5.301 4.550 0.001 0.000 0.334 114 Y C -3.264 172.173 175.900 -0.771 0.000 1.196 114 Y CA -3.333 54.459 58.100 -0.514 0.000 1.059 114 Y CB 0.235 38.548 38.460 -0.245 0.000 1.315 114 Y HN 0.262 nan 8.280 nan 0.000 0.455 115 P HA 0.210 nan 4.420 nan 0.000 0.267 115 P C -0.244 176.872 177.300 -0.307 0.000 1.200 115 P CA 0.162 62.737 63.100 -0.876 0.000 0.772 115 P CB 0.565 31.884 31.700 -0.635 0.000 0.855 116 T N -0.822 113.577 114.554 -0.258 0.000 3.631 116 T HA 0.371 4.722 4.350 0.001 0.000 0.256 116 T C -2.834 171.822 174.700 -0.074 0.000 1.187 116 T CA -2.083 59.962 62.100 -0.091 0.000 1.667 116 T CB -0.415 68.427 68.868 -0.044 0.000 0.804 116 T HN 0.069 nan 8.240 nan 0.000 0.639 117 P HA 0.181 nan 4.420 nan 0.000 0.264 117 P C 0.941 178.233 177.300 -0.014 0.000 1.183 117 P CA -0.372 62.702 63.100 -0.043 0.000 0.763 117 P CB 0.748 32.422 31.700 -0.044 0.000 0.807 118 L N 1.672 122.896 121.223 0.001 0.000 2.156 118 L HA 0.002 4.342 4.340 0.001 0.000 0.208 118 L C 0.789 177.663 176.870 0.007 0.000 1.095 118 L CA 1.007 55.853 54.840 0.009 0.000 0.770 118 L CB -0.237 41.831 42.059 0.016 0.000 0.914 118 L HN 0.334 nan 8.230 nan 0.000 0.439 119 L N -1.205 120.020 121.223 0.004 0.000 2.342 119 L HA 0.346 4.686 4.340 0.001 0.000 0.271 119 L C 1.151 178.021 176.870 -0.001 0.000 1.008 119 L CA -0.690 54.152 54.840 0.004 0.000 0.818 119 L CB 1.755 43.819 42.059 0.007 0.000 1.296 119 L HN 0.008 nan 8.230 nan 0.000 0.427 120 R N 0.727 121.227 120.500 -0.001 0.000 2.127 120 R HA 0.082 4.423 4.340 0.001 0.000 0.217 120 R C 0.026 176.325 176.300 -0.001 0.000 1.074 120 R CA 1.245 57.343 56.100 -0.003 0.000 0.991 120 R CB -0.107 30.191 30.300 -0.002 0.000 0.895 120 R HN 0.726 nan 8.270 nan 0.000 0.450 121 N N -0.441 118.260 118.700 0.002 0.000 1.963 121 N HA -0.023 4.717 4.740 0.001 0.000 0.244 121 N C -1.032 174.482 175.510 0.007 0.000 1.288 121 N CA 0.395 53.448 53.050 0.004 0.000 0.800 121 N CB 0.376 38.865 38.487 0.004 0.000 1.293 121 N HN 0.274 nan 8.380 nan 0.000 0.483 132 D N 0.218 120.618 120.400 -0.000 0.000 2.077 132 D HA -0.038 4.602 4.640 0.001 0.000 0.196 132 D C 2.602 178.907 176.300 0.008 0.000 0.986 132 D CA 0.781 54.782 54.000 0.002 0.000 0.829 132 D CB 0.047 40.848 40.800 0.002 0.000 0.983 132 D HN 0.147 nan 8.370 nan 0.000 0.453 133 R N 0.890 121.397 120.500 0.011 0.000 2.117 133 R HA -0.117 4.223 4.340 0.001 0.000 0.243 133 R C 2.014 178.327 176.300 0.021 0.000 1.143 133 R CA 0.716 56.826 56.100 0.017 0.000 0.968 133 R CB -0.567 29.743 30.300 0.015 0.000 0.863 133 R HN 0.362 nan 8.270 nan 0.000 0.444 134 E N 0.632 120.842 120.200 0.017 0.000 2.058 134 E HA -0.116 4.235 4.350 0.001 0.000 0.194 134 E C 1.961 178.575 176.600 0.023 0.000 0.997 134 E CA 1.493 57.905 56.400 0.020 0.000 0.801 134 E CB -0.278 29.429 29.700 0.013 0.000 0.746 134 E HN 0.307 nan 8.360 nan 0.000 0.450 135 A N 0.669 123.496 122.820 0.012 0.000 1.969 135 A HA -0.116 4.204 4.320 0.001 0.000 0.218 135 A C 2.262 179.869 177.584 0.037 0.000 1.169 135 A CA 1.338 53.379 52.037 0.008 0.000 0.635 135 A CB -0.366 18.624 19.000 -0.016 0.000 0.810 135 A HN 0.150 nan 8.150 nan 0.000 0.445 136 M N -1.497 118.127 119.600 0.039 0.000 2.098 136 M HA -0.105 4.376 4.480 0.001 0.000 0.262 136 M C 2.247 178.592 176.300 0.074 0.000 1.072 136 M CA 1.827 57.160 55.300 0.057 0.000 1.133 136 M CB -0.511 32.115 32.600 0.043 0.000 1.344 136 M HN 0.581 nan 8.290 nan 0.000 0.414 137 E N 0.300 120.537 120.200 0.061 0.000 2.070 137 E HA -0.220 4.131 4.350 0.001 0.000 0.197 137 E C 1.814 178.466 176.600 0.086 0.000 1.004 137 E CA 2.319 58.758 56.400 0.066 0.000 0.805 137 E CB 0.070 29.800 29.700 0.050 0.000 0.744 137 E HN 0.591 nan 8.360 nan 0.000 0.451 138 T N -1.861 112.742 114.554 0.083 0.000 2.904 138 T HA 0.081 4.432 4.350 0.001 0.000 0.267 138 T C 1.957 176.748 174.700 0.151 0.000 1.059 138 T CA 0.865 63.026 62.100 0.103 0.000 1.137 138 T CB -0.211 68.705 68.868 0.080 0.000 0.879 138 T HN 0.211 nan 8.240 nan 0.000 0.467 139 A N 1.933 124.853 122.820 0.167 0.000 1.883 139 A HA -0.062 4.258 4.320 0.001 0.000 0.217 139 A C 2.639 180.341 177.584 0.196 0.000 1.186 139 A CA 2.287 54.483 52.037 0.265 0.000 0.624 139 A CB -1.616 17.546 19.000 0.270 0.000 0.822 139 A HN 0.538 nan 8.150 nan 0.000 0.444 140 T N 0.354 115.013 114.554 0.175 0.000 2.652 140 T HA -0.081 4.269 4.350 0.001 0.000 0.267 140 T C 2.221 177.077 174.700 0.260 0.000 1.039 140 T CA 1.907 64.147 62.100 0.233 0.000 1.153 140 T CB -0.532 68.461 68.868 0.207 0.000 0.863 140 T HN 0.617 nan 8.240 nan 0.000 0.428 141 A N 1.203 124.135 122.820 0.187 0.000 1.933 141 A HA -0.127 4.194 4.320 0.001 0.000 0.218 141 A C 2.101 179.787 177.584 0.169 0.000 1.175 141 A CA 2.062 54.200 52.037 0.168 0.000 0.628 141 A CB -0.708 18.366 19.000 0.123 0.000 0.814 141 A HN 0.531 nan 8.150 nan 0.000 0.444 142 D N -0.341 120.160 120.400 0.168 0.000 2.091 142 D HA -0.065 4.576 4.640 0.001 0.000 0.199 142 D C 1.888 178.257 176.300 0.116 0.000 0.980 142 D CA 1.132 55.230 54.000 0.164 0.000 0.831 142 D CB -0.192 40.752 40.800 0.241 0.000 0.987 142 D HN 0.368 nan 8.370 nan 0.000 0.460 143 L N -0.693 120.562 121.223 0.052 0.000 2.017 143 L HA -0.116 4.224 4.340 0.001 0.000 0.208 143 L C 2.328 179.144 176.870 -0.089 0.000 1.073 143 L CA 0.837 55.620 54.840 -0.095 0.000 0.745 143 L CB -0.451 41.458 42.059 -0.250 0.000 0.894 143 L HN 0.079 nan 8.230 nan 0.000 0.432 144 F N 0.107 120.065 119.950 0.013 0.000 2.206 144 F HA -0.064 4.463 4.527 0.001 0.000 0.298 144 F C 2.399 178.201 175.800 0.004 0.000 1.090 144 F CA 1.224 59.220 58.000 -0.006 0.000 1.323 144 F CB -1.046 37.947 39.000 -0.012 0.000 1.028 144 F HN -0.007 nan 8.300 nan 0.000 0.492 145 G N -0.526 108.405 108.800 0.219 0.000 2.433 145 G HA2 -0.269 3.692 3.960 0.001 0.000 0.216 145 G HA3 -0.269 3.692 3.960 0.001 0.000 0.216 145 G C 1.831 176.796 174.900 0.109 0.000 1.186 145 G CA 1.220 46.413 45.100 0.155 0.000 0.779 145 G HN 0.430 nan 8.290 nan 0.000 0.543 146 S N 0.903 116.656 115.700 0.087 0.000 2.368 146 S HA -0.095 4.376 4.470 0.001 0.000 0.224 146 S C 2.016 176.647 174.600 0.052 0.000 1.029 146 S CA 1.375 59.615 58.200 0.066 0.000 0.988 146 S CB -0.397 62.853 63.200 0.084 0.000 0.838 146 S HN 0.360 nan 8.310 nan 0.000 0.462 147 N N 1.514 120.238 118.700 0.040 0.000 2.416 147 N HA 0.253 4.993 4.740 0.001 0.000 0.177 147 N C 1.385 176.898 175.510 0.004 0.000 1.036 147 N CA 1.152 54.203 53.050 0.001 0.000 0.901 147 N CB 0.115 38.557 38.487 -0.075 0.000 0.976 147 N HN 0.657 nan 8.380 nan 0.000 0.444 148 A N -0.024 122.828 122.820 0.054 0.000 1.773 148 A HA 0.210 4.530 4.320 0.001 0.000 0.210 148 A C 1.692 179.296 177.584 0.033 0.000 1.775 148 A CA -0.161 51.911 52.037 0.058 0.000 1.157 148 A CB 0.083 19.163 19.000 0.133 0.000 1.119 148 A HN -0.046 nan 8.150 nan 0.000 0.501 149 I N 1.257 121.852 120.570 0.041 0.000 2.202 149 I HA -0.140 4.030 4.170 0.001 0.000 0.242 149 I C 2.864 178.985 176.117 0.006 0.000 1.091 149 I CA 1.799 63.068 61.300 -0.053 0.000 1.368 149 I CB -1.677 36.322 38.000 -0.001 0.000 1.058 149 I HN 0.348 nan 8.210 nan 0.000 0.410 150 A N 1.632 124.523 122.820 0.118 0.000 1.902 150 A HA -0.095 4.225 4.320 0.001 0.000 0.217 150 A C 0.261 177.911 177.584 0.110 0.000 1.181 150 A CA 1.502 53.646 52.037 0.178 0.000 0.623 150 A CB -1.951 17.110 19.000 0.101 0.000 0.818 150 A HN 0.268 nan 8.150 nan 0.000 0.443 151 P HA -0.209 nan 4.420 nan 0.000 0.216 151 P C 1.464 178.773 177.300 0.014 0.000 1.153 151 P CA 1.421 64.531 63.100 0.016 0.000 0.858 151 P CB -0.185 31.518 31.700 0.005 0.000 0.789 152 Y N -0.702 119.524 120.300 -0.123 0.000 2.114 152 Y HA -0.228 4.322 4.550 0.001 0.000 0.284 152 Y C 1.971 177.813 175.900 -0.097 0.000 1.143 152 Y CA 1.644 59.629 58.100 -0.192 0.000 1.135 152 Y CB -1.048 37.182 38.460 -0.383 0.000 0.980 152 Y HN -0.181 nan 8.280 nan 0.000 0.499 153 F N -0.116 119.864 119.950 0.050 0.000 2.234 153 F HA -0.144 4.383 4.527 0.001 0.000 0.299 153 F C 2.173 177.983 175.800 0.016 0.000 1.087 153 F CA 1.057 59.102 58.000 0.075 0.000 1.340 153 F CB -0.978 38.232 39.000 0.349 0.000 1.031 153 F HN 0.087 nan 8.300 nan 0.000 0.500 154 L N -0.688 120.631 121.223 0.160 0.000 2.056 154 L HA -0.194 4.146 4.340 0.001 0.000 0.207 154 L C 2.408 179.309 176.870 0.052 0.000 1.078 154 L CA 1.092 55.984 54.840 0.087 0.000 0.749 154 L CB -0.559 41.526 42.059 0.043 0.000 0.901 154 L HN 0.077 nan 8.230 nan 0.000 0.433 155 I N -0.143 120.399 120.570 -0.048 0.000 2.252 155 I HA -0.309 3.861 4.170 0.001 0.000 0.245 155 I C 2.680 178.754 176.117 -0.072 0.000 1.102 155 I CA 1.305 62.548 61.300 -0.095 0.000 1.385 155 I CB -0.246 37.660 38.000 -0.157 0.000 1.064 155 I HN 0.264 nan 8.210 nan 0.000 0.414 156 K N 1.329 121.603 120.400 -0.209 0.000 2.026 156 K HA -0.190 4.131 4.320 0.001 0.000 0.208 156 K C 2.196 178.647 176.600 -0.249 0.000 1.048 156 K CA 1.583 57.692 56.287 -0.296 0.000 0.929 156 K CB -0.102 32.145 32.500 -0.422 0.000 0.713 156 K HN 0.272 nan 8.250 nan 0.000 0.439 157 A N 0.631 123.428 122.820 -0.038 0.000 1.898 157 A HA -0.150 4.171 4.320 0.001 0.000 0.216 157 A C 2.002 179.635 177.584 0.081 0.000 1.181 157 A CA 1.302 53.336 52.037 -0.007 0.000 0.620 157 A CB -0.821 18.179 19.000 0.000 0.000 0.819 157 A HN 0.521 nan 8.150 nan 0.000 0.442 158 F N 1.130 121.070 119.950 -0.016 0.000 2.095 158 F HA -0.134 4.394 4.527 0.001 0.000 0.298 158 F C 2.517 178.312 175.800 -0.008 0.000 1.104 158 F CA 1.430 59.452 58.000 0.037 0.000 1.232 158 F CB -0.503 38.515 39.000 0.029 0.000 0.987 158 F HN 0.246 nan 8.300 nan 0.000 0.475 159 A N -0.520 122.473 122.820 0.289 0.000 1.902 159 A HA -0.220 4.101 4.320 0.001 0.000 0.217 159 A C 2.090 179.748 177.584 0.123 0.000 1.181 159 A CA 1.915 54.051 52.037 0.166 0.000 0.623 159 A CB -1.506 17.574 19.000 0.134 0.000 0.818 159 A HN 0.690 nan 8.150 nan 0.000 0.443 160 H N -1.149 117.919 119.070 -0.004 0.000 2.387 160 H HA -0.095 4.462 4.556 0.001 0.000 0.299 160 H C 2.351 177.609 175.328 -0.117 0.000 1.099 160 H CA 0.910 56.935 56.048 -0.038 0.000 1.315 160 H CB 0.120 29.882 29.762 0.001 0.000 1.380 160 H HN 0.257 nan 8.280 nan 0.000 0.513 161 R N 0.537 121.001 120.500 -0.060 0.000 2.096 161 R HA -0.083 4.257 4.340 0.001 0.000 0.235 161 R C 2.414 178.582 176.300 -0.220 0.000 1.127 161 R CA 0.579 56.504 56.100 -0.291 0.000 0.968 161 R CB -0.860 29.095 30.300 -0.576 0.000 0.861 161 R HN 0.220 nan 8.270 nan 0.000 0.440 162 V N 1.226 121.012 119.914 -0.214 0.000 2.307 162 V HA -0.170 3.950 4.120 0.001 0.000 0.245 162 V C 2.518 178.547 176.094 -0.108 0.000 1.045 162 V CA 1.763 63.922 62.300 -0.234 0.000 1.024 162 V CB -0.885 30.619 31.823 -0.532 0.000 0.651 162 V HN 0.298 nan 8.190 nan 0.000 0.449 163 A N 0.578 123.352 122.820 -0.076 0.000 1.933 163 A HA -0.096 4.224 4.320 0.001 0.000 0.218 163 A C 2.245 179.803 177.584 -0.043 0.000 1.175 163 A CA 1.835 53.846 52.037 -0.042 0.000 0.628 163 A CB -0.994 17.986 19.000 -0.033 0.000 0.814 163 A HN 0.568 nan 8.150 nan 0.000 0.444 164 G N -1.361 107.401 108.800 -0.062 0.000 2.920 164 G HA2 0.264 4.225 3.960 0.001 0.000 0.208 164 G HA3 0.264 4.225 3.960 0.001 0.000 0.208 164 G C 0.409 175.289 174.900 -0.034 0.000 1.159 164 G CA 0.751 45.814 45.100 -0.062 0.000 0.784 164 G HN 0.373 nan 8.290 nan 0.000 0.535 165 T N 2.449 117.000 114.554 -0.006 0.000 2.767 165 T HA 0.419 4.770 4.350 0.001 0.000 0.288 165 T C -2.533 172.219 174.700 0.086 0.000 0.963 165 T CA -1.065 61.069 62.100 0.058 0.000 1.019 165 T CB 2.067 71.004 68.868 0.114 0.000 0.923 165 T HN -0.129 nan 8.240 nan 0.000 0.468 166 P HA 0.116 nan 4.420 nan 0.000 0.265 166 P C 0.606 177.962 177.300 0.092 0.000 1.193 166 P CA -0.096 63.066 63.100 0.105 0.000 0.765 166 P CB 0.403 32.198 31.700 0.160 0.000 0.823 167 A N 5.212 128.063 122.820 0.052 0.000 1.971 167 A HA -0.285 4.036 4.320 0.001 0.000 0.222 167 A C 1.881 179.478 177.584 0.023 0.000 1.182 167 A CA 2.245 54.310 52.037 0.047 0.000 0.649 167 A CB -1.064 17.953 19.000 0.028 0.000 0.818 167 A HN 0.700 nan 8.150 nan 0.000 0.458 168 K N -1.547 118.826 120.400 -0.045 0.000 2.439 168 K HA -0.089 4.231 4.320 0.001 0.000 0.197 168 K C 1.057 177.538 176.600 -0.199 0.000 1.041 168 K CA 1.654 57.855 56.287 -0.144 0.000 0.970 168 K CB -0.345 32.013 32.500 -0.236 0.000 0.773 168 K HN 0.654 nan 8.250 nan 0.000 0.479 169 H N -0.188 118.909 119.070 0.046 0.000 2.652 169 H HA 0.270 4.826 4.556 0.001 0.000 0.274 169 H C -0.199 175.175 175.328 0.077 0.000 1.021 169 H CA -0.644 55.435 56.048 0.052 0.000 1.187 169 H CB 0.612 30.407 29.762 0.056 0.000 1.505 169 H HN 0.002 nan 8.280 nan 0.000 0.530 170 R N 0.724 121.338 120.500 0.189 0.000 2.594 170 R HA 0.188 4.529 4.340 0.001 0.000 0.272 170 R C 0.691 177.052 176.300 0.103 0.000 1.074 170 R CA -0.061 56.180 56.100 0.235 0.000 1.105 170 R CB 0.631 31.106 30.300 0.291 0.000 1.008 170 R HN 0.208 nan 8.270 nan 0.000 0.472 171 G N -0.277 108.502 108.800 -0.036 0.000 2.636 171 G HA2 0.038 3.998 3.960 0.001 0.000 0.246 171 G HA3 0.038 3.998 3.960 0.001 0.000 0.246 171 G C 0.718 175.394 174.900 -0.372 0.000 1.216 171 G CA -0.336 44.537 45.100 -0.378 0.000 0.854 171 G HN 0.697 nan 8.290 nan 0.000 0.572 172 T N -2.509 111.880 114.554 -0.275 0.000 3.105 172 T HA 0.184 4.534 4.350 0.001 0.000 0.253 172 T C 0.615 175.231 174.700 -0.140 0.000 1.047 172 T CA -0.192 61.820 62.100 -0.147 0.000 0.944 172 T CB 0.075 68.891 68.868 -0.086 0.000 1.016 172 T HN 0.420 nan 8.240 nan 0.000 0.544 173 N N 0.566 119.116 118.700 -0.249 0.000 2.732 173 N HA 0.209 4.950 4.740 0.001 0.000 0.235 173 N C -1.917 173.559 175.510 -0.057 0.000 1.466 173 N CA -0.576 52.413 53.050 -0.102 0.000 0.751 173 N CB 0.025 38.473 38.487 -0.066 0.000 1.317 173 N HN 0.202 nan 8.380 nan 0.000 0.525 174 Y N 0.517 120.895 120.300 0.129 0.000 2.335 174 Y HA 0.482 5.032 4.550 0.001 0.000 0.331 174 Y C 0.869 176.862 175.900 0.155 0.000 1.094 174 Y CA -0.130 58.102 58.100 0.220 0.000 1.253 174 Y CB 1.400 40.030 38.460 0.284 0.000 1.203 174 Y HN 0.261 nan 8.280 nan 0.000 0.508 175 S N 4.470 120.354 115.700 0.306 0.000 2.572 175 S HA 0.687 5.158 4.470 0.001 0.000 0.274 175 S C -1.345 173.219 174.600 -0.060 0.000 1.150 175 S CA -0.646 57.607 58.200 0.089 0.000 0.944 175 S CB 0.409 63.636 63.200 0.046 0.000 1.071 175 S HN 0.544 nan 8.310 nan 0.000 0.479 176 I N 4.926 125.406 120.570 -0.151 0.000 2.433 176 I HA 0.518 4.688 4.170 0.001 0.000 0.292 176 I C -0.799 175.234 176.117 -0.140 0.000 1.001 176 I CA -0.890 60.263 61.300 -0.246 0.000 1.119 176 I CB 1.695 39.476 38.000 -0.365 0.000 1.289 176 I HN 0.502 nan 8.210 nan 0.000 0.438 177 I N 5.477 125.976 120.570 -0.119 0.000 2.406 177 I HA 0.345 4.515 4.170 0.001 0.000 0.290 177 I C -0.548 175.528 176.117 -0.067 0.000 0.999 177 I CA -0.664 60.591 61.300 -0.075 0.000 1.124 177 I CB 1.479 39.446 38.000 -0.056 0.000 1.289 177 I HN 0.500 nan 8.210 nan 0.000 0.441 178 N N 6.848 125.515 118.700 -0.054 0.000 2.408 178 N HA 0.383 5.124 4.740 0.001 0.000 0.280 178 N C -0.408 175.085 175.510 -0.029 0.000 1.002 178 N CA -0.641 52.383 53.050 -0.044 0.000 0.907 178 N CB 1.847 40.307 38.487 -0.045 0.000 1.161 178 N HN 0.345 nan 8.380 nan 0.000 0.488 179 M N 2.801 122.389 119.600 -0.020 0.000 2.193 179 M HA 0.157 4.637 4.480 0.001 0.000 0.342 179 M C 0.652 176.942 176.300 -0.017 0.000 1.413 179 M CA -0.460 54.833 55.300 -0.011 0.000 1.191 179 M CB -0.250 32.351 32.600 0.002 0.000 1.633 179 M HN 0.314 nan 8.290 nan 0.000 0.458 180 V N 0.085 119.985 119.914 -0.023 0.000 4.813 180 V HA 0.707 4.827 4.120 0.001 0.000 0.275 180 V C -0.239 175.839 176.094 -0.027 0.000 1.377 180 V CA -0.576 61.700 62.300 -0.039 0.000 0.774 180 V CB 1.227 33.024 31.823 -0.043 0.000 1.308 180 V HN 0.676 nan 8.190 nan 0.000 0.426 181 D N -1.470 118.910 120.400 -0.033 0.000 2.763 181 D HA 0.586 5.226 4.640 0.001 0.000 0.235 181 D C 0.441 176.730 176.300 -0.018 0.000 1.334 181 D CA 0.102 54.095 54.000 -0.011 0.000 0.950 181 D CB 1.818 42.632 40.800 0.024 0.000 1.433 181 D HN 0.823 nan 8.370 nan 0.000 0.580 182 A N 3.865 126.678 122.820 -0.011 0.000 2.070 182 A HA -0.113 4.207 4.320 0.001 0.000 0.220 182 A C 1.590 179.150 177.584 -0.040 0.000 1.159 182 A CA 1.064 53.090 52.037 -0.018 0.000 0.656 182 A CB -0.191 18.809 19.000 -0.000 0.000 0.800 182 A HN 0.578 nan 8.150 nan 0.000 0.453 183 M N -0.124 119.452 119.600 -0.040 0.000 2.371 183 M HA 0.020 4.501 4.480 0.001 0.000 0.246 183 M C 1.819 178.086 176.300 -0.056 0.000 1.103 183 M CA 1.327 56.577 55.300 -0.084 0.000 1.010 183 M CB -1.337 31.200 32.600 -0.105 0.000 1.457 183 M HN 0.580 nan 8.290 nan 0.000 0.486 184 T N -1.275 113.265 114.554 -0.023 0.000 2.929 184 T HA -0.090 4.261 4.350 0.001 0.000 0.271 184 T C 1.398 176.082 174.700 -0.026 0.000 1.085 184 T CA 1.215 63.309 62.100 -0.010 0.000 1.125 184 T CB -0.389 68.456 68.868 -0.039 0.000 0.874 184 T HN 0.218 nan 8.240 nan 0.000 0.494 185 N N 1.610 120.284 118.700 -0.042 0.000 2.521 185 N HA 0.053 4.794 4.740 0.001 0.000 0.188 185 N C 0.344 175.825 175.510 -0.047 0.000 1.146 185 N CA 0.416 53.442 53.050 -0.040 0.000 0.893 185 N CB 0.022 38.484 38.487 -0.042 0.000 0.975 185 N HN 0.650 nan 8.380 nan 0.000 0.451 186 Q N 0.422 120.184 119.800 -0.063 0.000 2.965 186 Q HA 0.299 4.639 4.340 0.001 0.000 0.288 186 Q C -2.559 173.408 176.000 -0.055 0.000 0.974 186 Q CA -1.652 54.105 55.803 -0.077 0.000 0.849 186 Q CB 1.382 30.037 28.738 -0.139 0.000 1.280 186 Q HN 0.042 nan 8.270 nan 0.000 0.441 187 P HA -0.159 nan 4.420 nan 0.000 0.263 187 P C -0.746 176.567 177.300 0.023 0.000 1.168 187 P CA -0.130 62.983 63.100 0.022 0.000 0.759 187 P CB 0.454 32.178 31.700 0.040 0.000 0.782 188 L N 4.933 126.179 121.223 0.039 0.000 2.360 188 L HA 0.155 4.496 4.340 0.001 0.000 0.276 188 L C -0.156 176.788 176.870 0.123 0.000 1.121 188 L CA -0.444 54.400 54.840 0.006 0.000 0.845 188 L CB -0.167 41.800 42.059 -0.153 0.000 1.143 188 L HN 0.231 nan 8.230 nan 0.000 0.452 189 L N 6.170 127.463 121.223 0.117 0.000 2.559 189 L HA 0.319 4.660 4.340 0.001 0.000 0.274 189 L C 1.255 178.263 176.870 0.230 0.000 1.205 189 L CA 1.629 56.554 54.840 0.140 0.000 0.907 189 L CB 0.357 42.474 42.059 0.096 0.000 1.153 189 L HN 0.902 nan 8.230 nan 0.000 0.490 190 G N 3.218 112.111 108.800 0.154 0.000 2.179 190 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 190 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 190 G C 0.191 175.077 174.900 -0.023 0.000 0.977 190 G CA 0.416 45.553 45.100 0.061 0.000 0.641 190 G HN 0.596 nan 8.290 nan 0.000 0.533 191 Y N 1.437 121.734 120.300 -0.005 0.000 2.781 191 Y HA 0.374 4.924 4.550 0.001 0.000 0.326 191 Y C 2.226 178.158 175.900 0.054 0.000 1.019 191 Y CA 0.347 58.444 58.100 -0.004 0.000 1.372 191 Y CB 0.002 38.467 38.460 0.007 0.000 1.260 191 Y HN 0.170 nan 8.280 nan 0.000 0.546 192 T N 0.230 114.852 114.554 0.112 0.000 2.635 192 T HA -0.192 4.158 4.350 0.001 0.000 0.267 192 T C 2.039 176.750 174.700 0.018 0.000 1.040 192 T CA 1.612 63.755 62.100 0.073 0.000 1.156 192 T CB -0.007 68.890 68.868 0.048 0.000 0.863 192 T HN 0.272 nan 8.240 nan 0.000 0.430 193 I N 0.360 120.909 120.570 -0.035 0.000 2.226 193 I HA -0.127 4.044 4.170 0.001 0.000 0.245 193 I C 2.222 178.127 176.117 -0.353 0.000 1.100 193 I CA 1.398 62.578 61.300 -0.200 0.000 1.374 193 I CB -1.265 36.624 38.000 -0.185 0.000 1.057 193 I HN 0.319 nan 8.210 nan 0.000 0.413 194 Y N 2.198 122.349 120.300 -0.248 0.000 2.128 194 Y HA -0.278 4.272 4.550 0.001 0.000 0.284 194 Y C 2.695 178.534 175.900 -0.103 0.000 1.154 194 Y CA 2.399 60.398 58.100 -0.167 0.000 1.149 194 Y CB -0.659 37.831 38.460 0.049 0.000 0.976 194 Y HN 0.076 nan 8.280 nan 0.000 0.505 195 T N 1.139 115.646 114.554 -0.078 0.000 2.788 195 T HA -0.213 4.138 4.350 0.001 0.000 0.268 195 T C 1.889 176.469 174.700 -0.200 0.000 1.044 195 T CA 1.973 63.987 62.100 -0.143 0.000 1.139 195 T CB -0.296 68.610 68.868 0.063 0.000 0.867 195 T HN 0.390 nan 8.240 nan 0.000 0.454 196 M N 0.793 120.298 119.600 -0.159 0.000 2.132 196 M HA -0.028 4.452 4.480 0.001 0.000 0.263 196 M C 2.814 179.055 176.300 -0.098 0.000 1.065 196 M CA 1.524 56.785 55.300 -0.066 0.000 1.122 196 M CB -0.419 32.229 32.600 0.081 0.000 1.365 196 M HN 0.301 nan 8.290 nan 0.000 0.411 197 A N 0.212 122.785 122.820 -0.412 0.000 1.902 197 A HA -0.153 4.168 4.320 0.001 0.000 0.217 197 A C 2.129 179.583 177.584 -0.216 0.000 1.181 197 A CA 1.471 53.312 52.037 -0.327 0.000 0.623 197 A CB -0.416 18.223 19.000 -0.601 0.000 0.818 197 A HN 0.249 nan 8.150 nan 0.000 0.443 198 K N -0.366 119.813 120.400 -0.368 0.000 2.147 198 K HA -0.084 4.236 4.320 0.001 0.000 0.205 198 K C 2.070 178.578 176.600 -0.154 0.000 1.049 198 K CA 1.187 57.297 56.287 -0.294 0.000 0.936 198 K CB -1.023 31.218 32.500 -0.431 0.000 0.722 198 K HN 0.481 nan 8.250 nan 0.000 0.446 199 G N 1.085 109.811 108.800 -0.124 0.000 2.418 199 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 199 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 199 G C 1.706 176.586 174.900 -0.033 0.000 1.158 199 G CA 1.131 46.194 45.100 -0.061 0.000 0.771 199 G HN 0.369 nan 8.290 nan 0.000 0.545 200 A N 0.418 123.236 122.820 -0.004 0.000 1.902 200 A HA 0.045 4.365 4.320 0.001 0.000 0.217 200 A C 2.341 179.916 177.584 -0.015 0.000 1.181 200 A CA 1.668 53.711 52.037 0.010 0.000 0.623 200 A CB -0.448 18.601 19.000 0.083 0.000 0.818 200 A HN 0.430 nan 8.150 nan 0.000 0.443 201 L N 0.170 121.376 121.223 -0.028 0.000 2.083 201 L HA -0.145 4.195 4.340 0.001 0.000 0.209 201 L C 2.103 178.952 176.870 -0.035 0.000 1.083 201 L CA 2.314 57.134 54.840 -0.033 0.000 0.752 201 L CB -0.659 41.369 42.059 -0.052 0.000 0.899 201 L HN 0.531 nan 8.230 nan 0.000 0.433 202 E N -0.851 119.324 120.200 -0.041 0.000 2.072 202 E HA -0.143 4.207 4.350 0.001 0.000 0.191 202 E C 2.100 178.684 176.600 -0.028 0.000 0.985 202 E CA 0.947 57.325 56.400 -0.035 0.000 0.801 202 E CB -0.509 29.168 29.700 -0.038 0.000 0.750 202 E HN 0.653 nan 8.360 nan 0.000 0.452 203 G N 1.458 110.242 108.800 -0.027 0.000 2.418 203 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 203 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 203 G C 1.565 176.454 174.900 -0.018 0.000 1.158 203 G CA 0.646 45.731 45.100 -0.024 0.000 0.771 203 G HN 0.164 nan 8.290 nan 0.000 0.545 204 L N 1.114 122.329 121.223 -0.013 0.000 2.046 204 L HA -0.012 4.329 4.340 0.001 0.000 0.208 204 L C 2.829 179.695 176.870 -0.006 0.000 1.077 204 L CA 2.661 57.504 54.840 0.006 0.000 0.747 204 L CB -1.105 40.966 42.059 0.020 0.000 0.896 204 L HN 0.181 nan 8.230 nan 0.000 0.432 205 T N -0.092 114.450 114.554 -0.019 0.000 2.665 205 T HA -0.217 4.134 4.350 0.001 0.000 0.268 205 T C 1.994 176.679 174.700 -0.024 0.000 1.035 205 T CA 2.008 64.091 62.100 -0.028 0.000 1.151 205 T CB -0.244 68.606 68.868 -0.030 0.000 0.862 205 T HN 0.402 nan 8.240 nan 0.000 0.438 206 R N 0.532 121.020 120.500 -0.020 0.000 2.073 206 R HA 0.035 4.375 4.340 0.001 0.000 0.229 206 R C 2.980 179.271 176.300 -0.014 0.000 1.120 206 R CA 1.300 57.388 56.100 -0.019 0.000 0.967 206 R CB -0.503 29.787 30.300 -0.017 0.000 0.862 206 R HN 0.260 nan 8.270 nan 0.000 0.436 207 S N 0.573 116.268 115.700 -0.008 0.000 2.355 207 S HA -0.108 4.363 4.470 0.001 0.000 0.222 207 S C 2.062 176.665 174.600 0.005 0.000 1.031 207 S CA 1.224 59.424 58.200 0.001 0.000 0.993 207 S CB -0.100 63.105 63.200 0.009 0.000 0.859 207 S HN 0.426 nan 8.310 nan 0.000 0.453 208 A N 1.236 124.058 122.820 0.003 0.000 1.930 208 A HA 0.250 4.571 4.320 0.001 0.000 0.217 208 A C 2.422 179.997 177.584 -0.015 0.000 1.175 208 A CA 1.723 53.756 52.037 -0.006 0.000 0.627 208 A CB -1.270 17.715 19.000 -0.024 0.000 0.815 208 A HN 0.720 nan 8.150 nan 0.000 0.443 209 A N -0.376 122.431 122.820 -0.022 0.000 1.908 209 A HA -0.077 4.243 4.320 0.001 0.000 0.218 209 A C 2.151 179.722 177.584 -0.022 0.000 1.181 209 A CA 1.788 53.809 52.037 -0.027 0.000 0.627 209 A CB -0.618 18.363 19.000 -0.033 0.000 0.818 209 A HN 0.644 nan 8.150 nan 0.000 0.445 210 L N -0.297 120.916 121.223 -0.017 0.000 2.027 210 L HA -0.102 4.238 4.340 0.001 0.000 0.206 210 L C 2.309 179.176 176.870 -0.005 0.000 1.074 210 L CA 2.590 57.422 54.840 -0.014 0.000 0.745 210 L CB -0.489 41.563 42.059 -0.011 0.000 0.898 210 L HN 0.572 nan 8.230 nan 0.000 0.433 211 E N -0.888 119.313 120.200 0.002 0.000 2.208 211 E HA -0.140 4.211 4.350 0.001 0.000 0.193 211 E C 1.938 178.546 176.600 0.014 0.000 0.988 211 E CA 0.801 57.207 56.400 0.011 0.000 0.828 211 E CB -0.003 29.709 29.700 0.020 0.000 0.763 211 E HN 0.564 nan 8.360 nan 0.000 0.478 212 L N -0.353 120.876 121.223 0.010 0.000 2.585 212 L HA 0.227 4.568 4.340 0.001 0.000 0.226 212 L C 2.284 179.165 176.870 0.019 0.000 1.113 212 L CA 0.216 55.067 54.840 0.018 0.000 0.876 212 L CB 0.008 42.079 42.059 0.020 0.000 1.072 212 L HN 0.105 nan 8.230 nan 0.000 0.468 213 A N 1.506 124.330 122.820 0.006 0.000 1.948 213 A HA -0.144 4.177 4.320 0.001 0.000 0.220 213 A C -0.070 177.523 177.584 0.015 0.000 1.177 213 A CA 1.682 53.719 52.037 0.001 0.000 0.636 213 A CB -1.581 17.407 19.000 -0.019 0.000 0.815 213 A HN 0.280 nan 8.150 nan 0.000 0.449 214 P HA -0.075 nan 4.420 nan 0.000 0.220 214 P C 0.904 178.224 177.300 0.033 0.000 1.148 214 P CA 0.780 63.892 63.100 0.022 0.000 0.803 214 P CB -0.049 31.661 31.700 0.017 0.000 0.782 215 L N -1.156 120.089 121.223 0.036 0.000 2.611 215 L HA 0.132 4.472 4.340 0.001 0.000 0.229 215 L C 0.421 177.346 176.870 0.092 0.000 1.137 215 L CA 0.166 55.032 54.840 0.044 0.000 0.901 215 L CB -0.675 41.387 42.059 0.004 0.000 1.098 215 L HN 0.002 nan 8.230 nan 0.000 0.456 216 Q N -0.039 119.814 119.800 0.089 0.000 2.481 216 Q HA -0.208 4.132 4.340 0.001 0.000 0.272 216 Q C -0.089 176.017 176.000 0.177 0.000 1.157 216 Q CA 0.727 56.602 55.803 0.120 0.000 0.935 216 Q CB -1.758 27.065 28.738 0.142 0.000 1.338 216 Q HN 0.512 nan 8.270 nan 0.000 0.494 217 I N 1.513 122.164 120.570 0.136 0.000 2.304 217 I HA 0.224 4.394 4.170 0.001 0.000 0.291 217 I C 0.684 176.851 176.117 0.083 0.000 1.018 217 I CA -0.251 61.151 61.300 0.170 0.000 1.260 217 I CB 0.812 38.893 38.000 0.134 0.000 1.390 217 I HN 0.017 nan 8.210 nan 0.000 0.475 218 R N 5.052 125.597 120.500 0.076 0.000 2.459 218 R HA 0.667 5.007 4.340 0.001 0.000 0.281 218 R C -1.049 175.235 176.300 -0.027 0.000 1.050 218 R CA -0.669 55.438 56.100 0.010 0.000 1.055 218 R CB 1.713 32.016 30.300 0.004 0.000 1.045 218 R HN 0.337 nan 8.270 nan 0.000 0.495 219 V N 3.106 122.994 119.914 -0.043 0.000 2.524 219 V HA 0.365 4.485 4.120 0.001 0.000 0.297 219 V C -0.592 175.473 176.094 -0.048 0.000 1.035 219 V CA -0.955 61.307 62.300 -0.063 0.000 0.867 219 V CB 1.546 33.329 31.823 -0.067 0.000 1.004 219 V HN 0.798 nan 8.190 nan 0.000 0.426 220 N N 2.021 120.693 118.700 -0.047 0.000 2.697 220 N HA 0.753 5.494 4.740 0.001 0.000 0.272 220 N C -0.336 175.157 175.510 -0.029 0.000 1.381 220 N CA -0.389 52.643 53.050 -0.030 0.000 0.797 220 N CB 2.891 41.368 38.487 -0.017 0.000 1.523 220 N HN 0.815 nan 8.380 nan 0.000 0.518 221 G N -0.511 108.279 108.800 -0.017 0.000 2.481 221 G HA2 0.607 4.567 3.960 0.001 0.000 0.315 221 G HA3 0.607 4.567 3.960 0.001 0.000 0.315 221 G C -1.285 173.614 174.900 -0.003 0.000 1.231 221 G CA -0.338 44.752 45.100 -0.016 0.000 0.968 221 G HN 0.249 nan 8.290 nan 0.000 0.482 222 V N 0.381 120.294 119.914 -0.002 0.000 2.531 222 V HA 0.746 4.866 4.120 0.001 0.000 0.301 222 V C 0.399 176.494 176.094 0.001 0.000 1.034 222 V CA -0.465 61.840 62.300 0.009 0.000 0.865 222 V CB 1.876 33.708 31.823 0.015 0.000 0.995 222 V HN 1.046 nan 8.190 nan 0.000 0.424 223 G N 5.776 114.578 108.800 0.003 0.000 2.671 223 G HA2 0.654 4.614 3.960 0.001 0.000 0.318 223 G HA3 0.654 4.614 3.960 0.001 0.000 0.318 223 G C -2.998 171.904 174.900 0.004 0.000 1.250 223 G CA -1.457 43.642 45.100 -0.002 0.000 1.028 223 G HN 0.481 nan 8.290 nan 0.000 0.501 224 P HA 0.211 nan 4.420 nan 0.000 0.272 224 P C 0.932 178.238 177.300 0.011 0.000 1.240 224 P CA 0.001 63.104 63.100 0.005 0.000 0.791 224 P CB 1.697 33.392 31.700 -0.008 0.000 0.978 225 G N 0.858 109.677 108.800 0.032 0.000 2.600 225 G HA2 0.258 4.218 3.960 0.001 0.000 0.225 225 G HA3 0.258 4.218 3.960 0.001 0.000 0.225 225 G C -0.534 174.398 174.900 0.052 0.000 1.623 225 G CA -0.094 45.059 45.100 0.088 0.000 0.903 225 G HN 0.363 nan 8.290 nan 0.000 0.574 226 L N 1.605 122.834 121.223 0.010 0.000 2.325 226 L HA 0.573 4.914 4.340 0.001 0.000 0.281 226 L C -0.981 175.865 176.870 -0.041 0.000 1.004 226 L CA -0.384 54.425 54.840 -0.051 0.000 0.823 226 L CB 2.240 44.216 42.059 -0.138 0.000 1.236 226 L HN 0.127 nan 8.230 nan 0.000 0.415 227 S N 1.089 116.773 115.700 -0.027 0.000 2.538 227 S HA 0.342 4.812 4.470 0.001 0.000 0.288 227 S C 0.152 174.768 174.600 0.026 0.000 1.108 227 S CA -0.744 57.456 58.200 0.000 0.000 0.971 227 S CB 2.182 65.383 63.200 0.001 0.000 1.041 227 S HN 0.646 nan 8.310 nan 0.000 0.483 228 V N -0.015 119.932 119.914 0.056 0.000 5.482 228 V HA -0.200 3.921 4.120 0.001 0.000 0.262 228 V C 0.041 176.215 176.094 0.134 0.000 0.664 228 V CA 0.068 62.427 62.300 0.098 0.000 0.609 228 V CB -2.298 29.566 31.823 0.068 0.000 0.306 228 V HN 0.761 nan 8.190 nan 0.000 0.731 229 L N 2.211 123.539 121.223 0.174 0.000 2.628 229 L HA 0.289 4.629 4.340 0.001 0.000 0.274 229 L C 0.765 177.840 176.870 0.343 0.000 1.209 229 L CA 0.684 55.662 54.840 0.229 0.000 0.930 229 L CB 0.733 42.911 42.059 0.199 0.000 1.183 229 L HN 0.446 nan 8.230 nan 0.000 0.492 230 V N 5.451 125.500 119.914 0.226 0.000 2.617 230 V HA 0.005 4.125 4.120 0.001 0.000 0.304 230 V C 0.673 176.888 176.094 0.201 0.000 1.040 230 V CA 0.396 62.800 62.300 0.172 0.000 1.149 230 V CB 0.343 32.256 31.823 0.150 0.000 0.914 230 V HN 0.932 nan 8.190 nan 0.000 0.487 231 D N 2.555 122.946 120.400 -0.014 0.000 2.643 231 D HA 0.006 4.646 4.640 0.001 0.000 0.244 231 D C 0.282 176.490 176.300 -0.154 0.000 1.257 231 D CA -0.439 53.402 54.000 -0.266 0.000 0.831 231 D CB 0.022 40.238 40.800 -0.975 0.000 1.043 231 D HN 0.687 nan 8.370 nan 0.000 0.488 232 D N 1.475 121.863 120.400 -0.020 0.000 2.688 232 D HA 0.145 4.786 4.640 0.001 0.000 0.228 232 D C 0.510 176.824 176.300 0.023 0.000 1.116 232 D CA -0.239 53.755 54.000 -0.010 0.000 1.023 232 D CB -0.316 40.497 40.800 0.021 0.000 1.100 232 D HN 0.477 nan 8.370 nan 0.000 0.487 233 M N -2.311 117.291 119.600 0.005 0.000 2.956 233 M HA 0.468 4.948 4.480 0.001 0.000 0.272 233 M C -3.206 173.103 176.300 0.015 0.000 1.132 233 M CA -1.710 53.612 55.300 0.037 0.000 0.805 233 M CB 1.021 33.679 32.600 0.097 0.000 1.639 233 M HN -0.366 nan 8.290 nan 0.000 0.520 234 P HA 0.262 nan 4.420 nan 0.000 0.266 234 P C -2.273 175.053 177.300 0.043 0.000 1.195 234 P CA -0.683 62.426 63.100 0.014 0.000 0.768 234 P CB -0.138 31.570 31.700 0.013 0.000 0.838 235 P HA -0.238 nan 4.420 nan 0.000 0.216 235 P C 1.231 178.619 177.300 0.147 0.000 1.153 235 P CA 1.959 65.115 63.100 0.093 0.000 0.858 235 P CB -0.254 31.471 31.700 0.042 0.000 0.789 236 A N -0.845 122.018 122.820 0.071 0.000 1.972 236 A HA -0.140 4.180 4.320 0.001 0.000 0.219 236 A C 2.273 179.862 177.584 0.008 0.000 1.169 236 A CA 1.673 53.736 52.037 0.042 0.000 0.635 236 A CB -1.603 17.407 19.000 0.018 0.000 0.810 236 A HN 0.063 nan 8.150 nan 0.000 0.446 237 V N -2.448 117.461 119.914 -0.009 0.000 2.453 237 V HA -0.201 3.919 4.120 0.001 0.000 0.247 237 V C 2.132 178.099 176.094 -0.211 0.000 1.048 237 V CA 1.600 63.816 62.300 -0.140 0.000 1.049 237 V CB -0.866 30.889 31.823 -0.113 0.000 0.672 237 V HN 0.877 nan 8.190 nan 0.000 0.457 238 W N 1.020 122.208 121.300 -0.186 0.000 2.381 238 W HA -0.095 4.566 4.660 0.001 0.000 0.301 238 W C 2.400 178.878 176.519 -0.068 0.000 1.205 238 W CA 1.571 58.856 57.345 -0.100 0.000 1.285 238 W CB 0.031 29.473 29.460 -0.030 0.000 1.133 238 W HN 0.091 nan 8.180 nan 0.000 0.521 239 E N 0.006 120.246 120.200 0.067 0.000 2.106 239 E HA -0.090 4.260 4.350 0.001 0.000 0.192 239 E C 2.368 178.868 176.600 -0.167 0.000 0.984 239 E CA 1.528 57.854 56.400 -0.124 0.000 0.806 239 E CB -1.002 28.716 29.700 0.030 0.000 0.750 239 E HN 0.383 nan 8.360 nan 0.000 0.458 240 G N -0.398 108.330 108.800 -0.121 0.000 2.418 240 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 240 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 240 G C 1.456 176.320 174.900 -0.060 0.000 1.158 240 G CA 1.055 46.099 45.100 -0.095 0.000 0.771 240 G HN 0.407 nan 8.290 nan 0.000 0.545 241 H N 0.806 119.798 119.070 -0.129 0.000 2.293 241 H HA -0.078 4.479 4.556 0.001 0.000 0.300 241 H C 2.925 178.071 175.328 -0.303 0.000 1.082 241 H CA 1.313 57.261 56.048 -0.166 0.000 1.308 241 H CB 0.113 29.797 29.762 -0.130 0.000 1.375 241 H HN 0.363 nan 8.280 nan 0.000 0.495 242 R N 0.755 121.080 120.500 -0.291 0.000 2.148 242 R HA -0.065 4.276 4.340 0.001 0.000 0.227 242 R C 2.358 178.479 176.300 -0.299 0.000 1.103 242 R CA 1.254 57.120 56.100 -0.391 0.000 0.983 242 R CB -0.357 29.595 30.300 -0.581 0.000 0.874 242 R HN 0.221 nan 8.270 nan 0.000 0.451 243 S N 0.834 116.399 115.700 -0.225 0.000 2.507 243 S HA -0.024 4.446 4.470 0.001 0.000 0.235 243 S C 1.463 175.985 174.600 -0.130 0.000 0.988 243 S CA 0.538 58.649 58.200 -0.149 0.000 0.944 243 S CB 0.009 63.148 63.200 -0.100 0.000 0.762 243 S HN 0.127 nan 8.310 nan 0.000 0.526 244 K N 1.312 121.612 120.400 -0.167 0.000 2.366 244 K HA 0.241 4.561 4.320 0.001 0.000 0.198 244 K C 0.316 176.802 176.600 -0.189 0.000 1.044 244 K CA 0.075 56.287 56.287 -0.124 0.000 0.973 244 K CB -0.721 31.741 32.500 -0.062 0.000 0.767 244 K HN 0.367 nan 8.250 nan 0.000 0.475 245 V N 3.967 123.677 119.914 -0.340 0.000 2.450 245 V HA -0.005 4.116 4.120 0.001 0.000 0.281 245 V C -1.459 174.561 176.094 -0.122 0.000 1.019 245 V CA -0.806 61.329 62.300 -0.275 0.000 1.062 245 V CB 0.704 32.353 31.823 -0.290 0.000 0.979 245 V HN 0.046 nan 8.190 nan 0.000 0.477 246 P HA -0.140 nan 4.420 nan 0.000 0.214 246 P C 0.466 177.683 177.300 -0.137 0.000 1.163 246 P CA 0.747 63.806 63.100 -0.069 0.000 0.889 246 P CB 0.152 31.828 31.700 -0.041 0.000 0.790 247 L N -0.416 120.678 121.223 -0.215 0.000 2.325 247 L HA 0.143 4.484 4.340 0.001 0.000 0.284 247 L C -0.099 176.498 176.870 -0.454 0.000 1.089 247 L CA -0.171 54.390 54.840 -0.464 0.000 0.836 247 L CB -1.153 40.531 42.059 -0.624 0.000 1.184 247 L HN 0.155 nan 8.230 nan 0.000 0.444 248 Y N 2.146 122.418 120.300 -0.046 0.000 4.779 248 Y HA -0.359 4.192 4.550 0.001 0.000 0.284 248 Y C 1.137 176.992 175.900 -0.074 0.000 0.973 248 Y CA 0.686 58.754 58.100 -0.053 0.000 1.792 248 Y CB -2.306 36.123 38.460 -0.051 0.000 1.120 248 Y HN 0.726 nan 8.280 nan 0.000 0.450 249 Q N -0.460 119.345 119.800 0.009 0.000 2.468 249 Q HA -0.217 4.124 4.340 0.001 0.000 0.289 249 Q C 0.237 176.182 176.000 -0.092 0.000 1.299 249 Q CA 1.742 57.510 55.803 -0.058 0.000 0.838 249 Q CB -1.213 27.496 28.738 -0.048 0.000 1.195 249 Q HN 0.843 nan 8.270 nan 0.000 0.456 250 R N -1.454 118.997 120.500 -0.082 0.000 2.716 250 R HA 0.607 4.948 4.340 0.001 0.000 0.271 250 R C -1.403 174.819 176.300 -0.130 0.000 1.028 250 R CA -0.915 55.098 56.100 -0.146 0.000 0.883 250 R CB 1.000 31.249 30.300 -0.086 0.000 1.250 250 R HN -0.005 nan 8.270 nan 0.000 0.465 251 D N 1.045 121.342 120.400 -0.172 0.000 2.360 251 D HA 0.092 4.732 4.640 0.001 0.000 0.242 251 D C -0.074 176.208 176.300 -0.029 0.000 1.184 251 D CA -0.324 53.609 54.000 -0.111 0.000 0.930 251 D CB 0.948 41.690 40.800 -0.097 0.000 1.161 251 D HN 0.618 nan 8.370 nan 0.000 0.447 252 S N -0.435 115.264 115.700 -0.002 0.000 2.632 252 S HA 0.405 4.876 4.470 0.001 0.000 0.267 252 S C 0.393 175.007 174.600 0.023 0.000 1.276 252 S CA -0.715 57.500 58.200 0.024 0.000 0.998 252 S CB 0.775 63.995 63.200 0.033 0.000 0.953 252 S HN 0.682 nan 8.310 nan 0.000 0.547 253 S N 0.751 116.462 115.700 0.018 0.000 2.645 253 S HA 0.598 5.068 4.470 0.001 0.000 0.266 253 S C 1.324 175.938 174.600 0.023 0.000 1.258 253 S CA -0.447 57.765 58.200 0.021 0.000 0.990 253 S CB 0.514 63.718 63.200 0.007 0.000 0.967 253 S HN 1.286 nan 8.310 nan 0.000 0.556 254 A N 1.092 123.927 122.820 0.024 0.000 1.930 254 A HA 0.208 4.529 4.320 0.001 0.000 0.217 254 A C 2.349 179.947 177.584 0.023 0.000 1.175 254 A CA 1.581 53.632 52.037 0.024 0.000 0.627 254 A CB -1.639 17.376 19.000 0.025 0.000 0.815 254 A HN 1.318 nan 8.150 nan 0.000 0.443 255 A N -0.147 122.685 122.820 0.020 0.000 1.969 255 A HA -0.144 4.177 4.320 0.001 0.000 0.218 255 A C 1.829 179.427 177.584 0.023 0.000 1.169 255 A CA 1.528 53.578 52.037 0.021 0.000 0.635 255 A CB -0.493 18.517 19.000 0.016 0.000 0.810 255 A HN 0.628 nan 8.150 nan 0.000 0.445 256 E N -0.581 119.631 120.200 0.021 0.000 2.265 256 E HA -0.102 4.248 4.350 0.001 0.000 0.196 256 E C 1.724 178.343 176.600 0.032 0.000 0.996 256 E CA 1.141 57.557 56.400 0.027 0.000 0.832 256 E CB -0.083 29.636 29.700 0.032 0.000 0.756 256 E HN 0.470 nan 8.360 nan 0.000 0.491 257 V N 0.325 120.257 119.914 0.029 0.000 2.436 257 V HA -0.164 3.956 4.120 0.001 0.000 0.240 257 V C 2.373 178.486 176.094 0.032 0.000 1.040 257 V CA 1.479 63.796 62.300 0.029 0.000 1.052 257 V CB -0.013 31.823 31.823 0.022 0.000 0.707 257 V HN 0.323 nan 8.190 nan 0.000 0.469 258 S N 0.160 115.878 115.700 0.030 0.000 2.383 258 S HA -0.265 4.205 4.470 0.001 0.000 0.229 258 S C 1.590 176.215 174.600 0.042 0.000 1.030 258 S CA 1.734 59.952 58.200 0.030 0.000 1.002 258 S CB -0.603 62.613 63.200 0.026 0.000 0.829 258 S HN 0.563 nan 8.310 nan 0.000 0.467 259 D N 1.407 121.835 120.400 0.047 0.000 2.221 259 D HA -0.038 4.602 4.640 0.001 0.000 0.204 259 D C 2.017 178.376 176.300 0.098 0.000 0.982 259 D CA 0.971 55.010 54.000 0.065 0.000 0.857 259 D CB -0.374 40.456 40.800 0.049 0.000 0.934 259 D HN 0.400 nan 8.370 nan 0.000 0.475 260 V N 0.438 120.404 119.914 0.085 0.000 2.453 260 V HA -0.162 3.958 4.120 0.001 0.000 0.247 260 V C 2.640 178.816 176.094 0.137 0.000 1.048 260 V CA 0.766 63.139 62.300 0.122 0.000 1.049 260 V CB -0.314 31.557 31.823 0.079 0.000 0.672 260 V HN 0.051 nan 8.190 nan 0.000 0.457 261 V N -0.095 119.864 119.914 0.075 0.000 2.295 261 V HA -0.239 3.882 4.120 0.001 0.000 0.246 261 V C 2.315 178.425 176.094 0.026 0.000 1.049 261 V CA 1.899 64.221 62.300 0.037 0.000 1.024 261 V CB -0.539 31.288 31.823 0.007 0.000 0.648 261 V HN 0.391 nan 8.190 nan 0.000 0.447 262 I N -0.562 120.034 120.570 0.044 0.000 2.226 262 I HA -0.216 3.955 4.170 0.001 0.000 0.245 262 I C 2.164 178.325 176.117 0.073 0.000 1.100 262 I CA 1.467 62.788 61.300 0.036 0.000 1.374 262 I CB -0.842 37.194 38.000 0.061 0.000 1.057 262 I HN 0.336 nan 8.210 nan 0.000 0.413 263 F N 0.916 120.875 119.950 0.015 0.000 2.095 263 F HA -0.212 4.315 4.527 0.001 0.000 0.298 263 F C 2.227 178.043 175.800 0.026 0.000 1.104 263 F CA 1.672 59.687 58.000 0.024 0.000 1.232 263 F CB -0.473 38.540 39.000 0.022 0.000 0.987 263 F HN -0.043 nan 8.300 nan 0.000 0.475 264 L N -0.764 120.398 121.223 -0.102 0.000 2.191 264 L HA -0.269 4.072 4.340 0.001 0.000 0.212 264 L C 2.303 179.058 176.870 -0.191 0.000 1.103 264 L CA 0.944 55.670 54.840 -0.190 0.000 0.769 264 L CB -0.861 41.190 42.059 -0.013 0.000 0.908 264 L HN 0.283 nan 8.230 nan 0.000 0.438 265 C N -0.730 118.492 119.300 -0.130 0.000 2.539 265 C HA 0.033 4.493 4.460 0.001 0.000 0.268 265 C C 1.858 176.815 174.990 -0.055 0.000 1.395 265 C CA -0.203 58.769 59.018 -0.076 0.000 1.757 265 C CB -1.054 26.635 27.740 -0.085 0.000 1.851 265 C HN 0.555 nan 8.230 nan 0.000 0.545 266 S N 1.198 116.807 115.700 -0.152 0.000 2.603 266 S HA 0.175 4.646 4.470 0.001 0.000 0.268 266 S C 1.227 175.737 174.600 -0.149 0.000 1.317 266 S CA 0.356 58.485 58.200 -0.118 0.000 1.012 266 S CB 0.948 64.068 63.200 -0.132 0.000 0.926 266 S HN 0.568 nan 8.310 nan 0.000 0.539 267 S N 1.662 117.317 115.700 -0.075 0.000 2.419 267 S HA -0.126 4.345 4.470 0.001 0.000 0.233 267 S C 1.417 175.978 174.600 -0.064 0.000 1.016 267 S CA 0.860 59.027 58.200 -0.056 0.000 0.974 267 S CB -0.596 62.585 63.200 -0.031 0.000 0.786 267 S HN 0.794 nan 8.310 nan 0.000 0.492 268 K N 1.178 121.526 120.400 -0.087 0.000 2.362 268 K HA 0.172 4.492 4.320 0.001 0.000 0.200 268 K C 1.580 178.113 176.600 -0.112 0.000 1.046 268 K CA 0.861 57.125 56.287 -0.038 0.000 0.952 268 K CB -0.235 32.314 32.500 0.081 0.000 0.753 268 K HN 0.537 nan 8.250 nan 0.000 0.466 269 A N 1.517 124.145 122.820 -0.320 0.000 2.460 269 A HA 0.011 4.331 4.320 0.001 0.000 0.258 269 A C 1.423 178.958 177.584 -0.083 0.000 1.300 269 A CA -0.193 51.672 52.037 -0.286 0.000 0.913 269 A CB -0.259 18.374 19.000 -0.611 0.000 1.031 269 A HN 0.287 nan 8.150 nan 0.000 0.512 270 K N -1.659 118.727 120.400 -0.023 0.000 2.442 270 K HA -0.137 4.183 4.320 0.001 0.000 0.198 270 K C 1.060 177.720 176.600 0.101 0.000 1.044 270 K CA 1.366 57.672 56.287 0.032 0.000 0.948 270 K CB -0.370 32.155 32.500 0.042 0.000 0.762 270 K HN 0.406 nan 8.250 nan 0.000 0.472 271 Y N 1.454 121.752 120.300 -0.003 0.000 2.457 271 Y HA 0.346 4.897 4.550 0.001 0.000 0.263 271 Y C -0.005 175.904 175.900 0.015 0.000 1.164 271 Y CA -0.946 57.161 58.100 0.012 0.000 1.274 271 Y CB 0.513 38.985 38.460 0.020 0.000 1.097 271 Y HN -0.088 nan 8.280 nan 0.000 0.523 272 I N 0.904 121.504 120.570 0.050 0.000 2.325 272 I HA 0.254 4.425 4.170 0.001 0.000 0.291 272 I C 0.157 176.249 176.117 -0.042 0.000 1.019 272 I CA -0.001 61.306 61.300 0.013 0.000 1.302 272 I CB 1.161 39.191 38.000 0.049 0.000 1.401 272 I HN -0.073 nan 8.210 nan 0.000 0.485 273 T N 3.351 117.865 114.554 -0.066 0.000 2.889 273 T HA 0.525 4.876 4.350 0.001 0.000 0.315 273 T C 0.392 175.062 174.700 -0.049 0.000 1.291 273 T CA 0.296 62.359 62.100 -0.060 0.000 1.028 273 T CB 1.537 70.357 68.868 -0.079 0.000 1.235 273 T HN 0.936 nan 8.240 nan 0.000 0.491 274 G N 1.966 110.743 108.800 -0.038 0.000 2.155 274 G HA2 -0.197 3.763 3.960 0.001 0.000 0.257 274 G HA3 -0.197 3.763 3.960 0.001 0.000 0.257 274 G C 0.237 175.125 174.900 -0.020 0.000 0.983 274 G CA 1.131 46.213 45.100 -0.031 0.000 0.676 274 G HN 1.482 nan 8.290 nan 0.000 0.528 275 T N -2.684 111.863 114.554 -0.013 0.000 2.912 275 T HA 0.626 4.976 4.350 0.001 0.000 0.288 275 T C -0.093 174.607 174.700 0.001 0.000 1.030 275 T CA -0.315 61.784 62.100 -0.002 0.000 1.020 275 T CB 2.472 71.347 68.868 0.013 0.000 1.056 275 T HN 0.614 nan 8.240 nan 0.000 0.480 276 C N 2.969 122.270 119.300 0.001 0.000 2.322 276 C HA 0.702 5.163 4.460 0.001 0.000 0.324 276 C C -0.027 174.969 174.990 0.010 0.000 1.284 276 C CA -0.666 58.352 59.018 0.000 0.000 1.606 276 C CB 0.394 28.128 27.740 -0.010 0.000 2.251 276 C HN 0.811 nan 8.230 nan 0.000 0.502 277 V N 4.735 124.659 119.914 0.018 0.000 2.347 277 V HA 0.289 4.409 4.120 0.001 0.000 0.280 277 V C 0.175 176.280 176.094 0.018 0.000 1.021 277 V CA -0.546 61.769 62.300 0.025 0.000 0.847 277 V CB 1.017 32.868 31.823 0.047 0.000 0.990 277 V HN 0.773 nan 8.190 nan 0.000 0.444 278 K N 3.272 123.678 120.400 0.011 0.000 2.322 278 K HA 0.451 4.772 4.320 0.001 0.000 0.283 278 K C -0.642 175.967 176.600 0.014 0.000 1.042 278 K CA -0.216 56.076 56.287 0.009 0.000 0.958 278 K CB 1.362 33.864 32.500 0.003 0.000 0.984 278 K HN 0.479 nan 8.250 nan 0.000 0.473 279 V N 4.372 124.297 119.914 0.018 0.000 2.313 279 V HA 0.051 4.172 4.120 0.001 0.000 0.262 279 V C -0.374 175.736 176.094 0.027 0.000 1.011 279 V CA -0.489 61.824 62.300 0.022 0.000 0.858 279 V CB 0.470 32.308 31.823 0.026 0.000 1.104 279 V HN 0.884 nan 8.190 nan 0.000 0.456 280 D N 1.323 121.740 120.400 0.029 0.000 2.556 280 D HA 0.164 4.805 4.640 0.001 0.000 0.237 280 D C 1.369 177.693 176.300 0.041 0.000 1.296 280 D CA 0.341 54.370 54.000 0.049 0.000 0.807 280 D CB 0.637 41.481 40.800 0.073 0.000 1.084 280 D HN 0.582 nan 8.370 nan 0.000 0.510 281 G N 0.531 109.332 108.800 0.003 0.000 2.233 281 G HA2 -0.108 3.852 3.960 0.001 0.000 0.270 281 G HA3 -0.108 3.852 3.960 0.001 0.000 0.270 281 G C 1.261 176.132 174.900 -0.049 0.000 1.011 281 G CA 0.773 45.840 45.100 -0.055 0.000 0.762 281 G HN 1.464 nan 8.290 nan 0.000 0.511 282 G N -2.020 106.778 108.800 -0.003 0.000 2.157 282 G HA2 -0.290 3.671 3.960 0.001 0.000 0.248 282 G HA3 -0.290 3.671 3.960 0.001 0.000 0.248 282 G C 0.914 175.865 174.900 0.085 0.000 0.979 282 G CA 1.088 46.194 45.100 0.010 0.000 0.650 282 G HN 1.305 nan 8.290 nan 0.000 0.529 283 Y N 2.628 122.893 120.300 -0.057 0.000 2.207 283 Y HA -0.127 4.423 4.550 0.001 0.000 0.287 283 Y C 2.805 178.679 175.900 -0.044 0.000 1.156 283 Y CA 2.103 60.172 58.100 -0.052 0.000 1.182 283 Y CB -0.499 37.928 38.460 -0.055 0.000 0.979 283 Y HN 0.611 nan 8.280 nan 0.000 0.521 284 S N -0.883 114.784 115.700 -0.054 0.000 2.555 284 S HA -0.069 4.401 4.470 0.001 0.000 0.230 284 S C 1.700 176.243 174.600 -0.096 0.000 0.978 284 S CA 0.865 58.982 58.200 -0.139 0.000 0.934 284 S CB -0.785 62.365 63.200 -0.083 0.000 0.766 284 S HN 0.474 nan 8.310 nan 0.000 0.533 285 L N 2.032 123.227 121.223 -0.046 0.000 2.558 285 L HA 0.143 4.483 4.340 0.001 0.000 0.225 285 L C 1.453 178.305 176.870 -0.030 0.000 1.128 285 L CA 0.333 55.153 54.840 -0.032 0.000 0.868 285 L CB -0.818 41.232 42.059 -0.015 0.000 1.006 285 L HN 0.437 nan 8.230 nan 0.000 0.454 286 T N -0.524 114.008 114.554 -0.037 0.000 2.874 286 T HA 0.524 4.874 4.350 0.001 0.000 0.281 286 T C 0.039 174.706 174.700 -0.055 0.000 0.994 286 T CA -0.745 61.344 62.100 -0.019 0.000 1.015 286 T CB 1.621 70.519 68.868 0.051 0.000 1.028 286 T HN 0.329 nan 8.240 nan 0.000 0.523 287 R N 0.079 120.563 120.500 -0.027 0.000 2.808 287 R HA 0.788 5.128 4.340 0.001 0.000 0.272 287 R C -0.341 175.953 176.300 -0.011 0.000 0.995 287 R CA -1.263 54.819 56.100 -0.031 0.000 0.917 287 R CB 1.232 31.519 30.300 -0.022 0.000 1.217 287 R HN 0.783 nan 8.270 nan 0.000 0.471 288 A N 0.000 122.814 122.820 -0.010 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.041 52.037 0.006 0.000 0.836 288 A CB 0.000 19.003 19.000 0.005 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486