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 2q9u_1_B DATA FIRST_RESID 6 DATA SEQUENCE KYVQDQEMIP GVYWVGIVDW MVRIFHGYHT DEGSSYNSYF IDDECPTVID DATA SEQUENCE SVKYPFAEEW LSRIAACCPL DKIKYVVMNH AEGDHASSLK DHYHKFTNAT DATA SEQUENCE FVCTKKCQEH LKILYGMEKA TWLIVDDKYT LKIGKRTLKF IPVPLLHWPD DATA SEQUENCE STFTYCPEDK ILFSNDGFGQ HYATSRRWAD ECDVSHVMHL FKEYTANILG DATA SEQUENCE LFSAQMRKAL EVASTVEIKY ILSAHGVSWR GDAMGLAIAE YDRWSKGQHC DATA SEQUENCE QKKVTVVLDS MYGTTHRMAL ALLDGARSTG CETVLLEMTS SDITKVALHT DATA SEQUENCE YDSGAVAFAS PTLNNTMMPS VAAALNYVRG LTLIKGKPAF AFGAFGWSNR DATA SEQUENCE AVPDIVAELR DGCKADVYDE KGITFKFNYT EELLEQAYNA GVDLGKRAIA DATA SEQUENCE YCEKNAP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.588 176.600 -0.019 0.000 0.988 6 K CA 0.000 56.210 56.287 -0.129 0.000 0.838 6 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 7 Y N 1.063 121.365 120.300 0.002 0.000 2.767 7 Y HA 0.333 4.887 4.550 0.007 0.000 0.254 7 Y C -0.451 175.466 175.900 0.029 0.000 1.133 7 Y CA -0.621 57.488 58.100 0.014 0.000 1.225 7 Y CB 0.267 38.734 38.460 0.012 0.000 1.312 7 Y HN 0.044 nan 8.280 nan 0.000 0.560 8 V N -1.334 118.512 119.914 -0.112 0.000 2.914 8 V HA 0.523 4.647 4.120 0.007 0.000 0.314 8 V C -0.607 175.488 176.094 0.001 0.000 1.084 8 V CA -1.154 61.143 62.300 -0.005 0.000 0.963 8 V CB 2.123 33.921 31.823 -0.041 0.000 1.025 8 V HN 0.285 nan 8.190 nan 0.000 0.432 9 Q N 1.710 121.551 119.800 0.068 0.000 2.274 9 Q HA 0.282 4.627 4.340 0.007 0.000 0.256 9 Q C -0.955 175.111 176.000 0.110 0.000 0.927 9 Q CA -0.600 55.248 55.803 0.075 0.000 0.939 9 Q CB 1.230 30.020 28.738 0.085 0.000 1.201 9 Q HN 0.870 nan 8.270 nan 0.000 0.426 10 D N 3.950 124.411 120.400 0.101 0.000 2.389 10 D HA 0.062 4.706 4.640 0.007 0.000 0.247 10 D C -0.637 175.815 176.300 0.253 0.000 1.128 10 D CA 0.449 54.557 54.000 0.179 0.000 0.884 10 D CB 0.954 41.848 40.800 0.157 0.000 1.194 10 D HN 0.492 nan 8.370 nan 0.000 0.441 11 Q N 1.404 121.417 119.800 0.355 0.000 2.798 11 Q HA 0.153 4.497 4.340 0.007 0.000 0.250 11 Q C -0.585 175.530 176.000 0.192 0.000 1.006 11 Q CA -0.315 55.643 55.803 0.257 0.000 0.759 11 Q CB 1.549 30.443 28.738 0.260 0.000 1.201 11 Q HN 0.393 nan 8.270 nan 0.000 0.486 12 E N 2.408 122.602 120.200 -0.010 0.000 2.257 12 E HA 0.075 4.430 4.350 0.007 0.000 0.278 12 E C 0.189 176.704 176.600 -0.142 0.000 1.049 12 E CA 0.183 56.328 56.400 -0.426 0.000 0.876 12 E CB 0.722 30.113 29.700 -0.515 0.000 1.035 12 E HN 0.571 nan 8.360 nan 0.000 0.419 13 M N 4.531 124.071 119.600 -0.099 0.000 2.429 13 M HA 0.179 4.664 4.480 0.007 0.000 0.265 13 M C 0.596 176.957 176.300 0.102 0.000 1.120 13 M CA 0.692 56.032 55.300 0.067 0.000 1.173 13 M CB 0.451 33.034 32.600 -0.028 0.000 1.343 13 M HN 0.523 nan 8.290 nan 0.000 0.464 14 I N -3.505 117.012 120.570 -0.087 0.000 3.174 14 I HA 0.543 4.718 4.170 0.007 0.000 0.313 14 I C -2.747 173.272 176.117 -0.163 0.000 1.155 14 I CA -2.821 58.374 61.300 -0.176 0.000 0.977 14 I CB 1.141 38.904 38.000 -0.394 0.000 1.248 14 I HN -0.256 nan 8.210 nan 0.000 0.453 15 P HA 0.094 nan 4.420 nan 0.000 0.256 15 P C 0.746 178.015 177.300 -0.052 0.000 1.173 15 P CA 1.512 64.568 63.100 -0.073 0.000 0.768 15 P CB 0.109 31.790 31.700 -0.032 0.000 0.758 16 G N 1.887 110.667 108.800 -0.034 0.000 2.162 16 G HA2 -0.219 3.746 3.960 0.007 0.000 0.260 16 G HA3 -0.219 3.746 3.960 0.007 0.000 0.260 16 G C 0.020 174.990 174.900 0.116 0.000 0.976 16 G CA -0.051 45.115 45.100 0.110 0.000 0.655 16 G HN 0.524 nan 8.290 nan 0.000 0.533 17 V N 0.643 120.525 119.914 -0.054 0.000 2.407 17 V HA 0.653 4.778 4.120 0.007 0.000 0.291 17 V C -0.578 175.526 176.094 0.016 0.000 1.018 17 V CA -1.066 61.281 62.300 0.079 0.000 0.842 17 V CB 1.204 33.062 31.823 0.059 0.000 0.996 17 V HN 0.233 nan 8.190 nan 0.000 0.426 18 Y N 2.150 122.628 120.300 0.297 0.000 2.393 18 Y HA 0.419 4.973 4.550 0.007 0.000 0.341 18 Y C -0.224 175.921 175.900 0.410 0.000 0.988 18 Y CA -0.838 57.463 58.100 0.335 0.000 1.078 18 Y CB 1.630 40.295 38.460 0.342 0.000 1.203 18 Y HN 0.767 nan 8.280 nan 0.000 0.453 19 W N 5.319 126.789 121.300 0.284 0.000 2.356 19 W HA 0.442 5.106 4.660 0.006 0.000 0.311 19 W C -0.027 176.528 176.519 0.060 0.000 1.328 19 W CA -0.594 56.800 57.345 0.082 0.000 1.251 19 W CB 0.824 30.272 29.460 -0.020 0.000 1.280 19 W HN 0.342 nan 8.180 nan 0.000 0.524 20 V N 5.137 124.734 119.914 -0.529 0.000 2.909 20 V HA 0.537 4.662 4.120 0.007 0.000 0.362 20 V C 0.695 176.329 176.094 -0.768 0.000 1.356 20 V CA 0.060 62.063 62.300 -0.496 0.000 1.195 20 V CB -0.600 31.118 31.823 -0.175 0.000 1.256 20 V HN 0.633 nan 8.190 nan 0.000 0.567 21 G N 1.504 109.217 108.800 -1.812 0.000 2.531 21 G HA2 0.708 4.672 3.960 0.007 0.000 0.253 21 G HA3 0.708 4.672 3.960 0.007 0.000 0.253 21 G C -0.547 173.803 174.900 -0.917 0.000 1.439 21 G CA -0.096 44.287 45.100 -1.194 0.000 1.056 21 G HN 0.873 nan 8.290 nan 0.000 0.555 22 I N -3.346 117.002 120.570 -0.371 0.000 2.865 22 I HA 0.653 4.827 4.170 0.007 0.000 0.302 22 I C -0.802 175.217 176.117 -0.163 0.000 1.140 22 I CA -1.228 59.984 61.300 -0.147 0.000 1.021 22 I CB 2.298 40.170 38.000 -0.213 0.000 1.233 22 I HN 0.254 nan 8.210 nan 0.000 0.427 23 V N 3.325 123.136 119.914 -0.172 0.000 2.383 23 V HA 0.314 4.439 4.120 0.007 0.000 0.275 23 V C -0.463 175.206 176.094 -0.709 0.000 1.036 23 V CA -0.147 61.813 62.300 -0.566 0.000 0.889 23 V CB 1.047 32.373 31.823 -0.829 0.000 0.985 23 V HN 0.793 nan 8.190 nan 0.000 0.459 24 D N 4.065 123.986 120.400 -0.797 0.000 2.524 24 D HA 0.158 4.803 4.640 0.007 0.000 0.222 24 D C 0.613 176.732 176.300 -0.302 0.000 1.142 24 D CA -0.328 53.342 54.000 -0.551 0.000 0.973 24 D CB 0.389 40.814 40.800 -0.625 0.000 1.025 24 D HN 0.568 nan 8.370 nan 0.000 0.519 25 W N 2.380 123.622 121.300 -0.096 0.000 2.392 25 W HA -0.077 4.586 4.660 0.006 0.000 0.279 25 W C 2.107 178.621 176.519 -0.008 0.000 1.225 25 W CA 0.479 57.797 57.345 -0.046 0.000 1.233 25 W CB -0.085 29.364 29.460 -0.018 0.000 1.122 25 W HN 0.369 nan 8.180 nan 0.000 0.561 26 M N -0.749 118.985 119.600 0.224 0.000 2.492 26 M HA 0.091 4.575 4.480 0.007 0.000 0.255 26 M C 0.634 176.994 176.300 0.100 0.000 1.139 26 M CA 0.109 55.508 55.300 0.164 0.000 1.096 26 M CB -0.080 32.618 32.600 0.163 0.000 1.360 26 M HN -0.337 nan 8.290 nan 0.000 0.480 27 V N 2.660 122.610 119.914 0.061 0.000 2.599 27 V HA -0.025 4.099 4.120 0.007 0.000 0.300 27 V C 0.902 177.011 176.094 0.025 0.000 1.034 27 V CA 0.740 63.052 62.300 0.021 0.000 1.115 27 V CB 0.412 32.201 31.823 -0.057 0.000 0.934 27 V HN 0.409 nan 8.190 nan 0.000 0.485 28 R N 5.297 125.812 120.500 0.026 0.000 2.435 28 R HA 0.415 4.759 4.340 0.007 0.000 0.221 28 R C -0.389 175.895 176.300 -0.027 0.000 0.885 28 R CA 0.198 56.313 56.100 0.024 0.000 1.018 28 R CB 0.766 31.081 30.300 0.025 0.000 1.259 28 R HN 0.543 nan 8.270 nan 0.000 0.597 29 I N 1.224 121.775 120.570 -0.033 0.000 2.478 29 I HA 0.309 4.484 4.170 0.007 0.000 0.287 29 I C -1.224 174.935 176.117 0.071 0.000 1.042 29 I CA -0.937 60.323 61.300 -0.067 0.000 1.067 29 I CB 1.872 39.791 38.000 -0.134 0.000 1.233 29 I HN -0.160 nan 8.210 nan 0.000 0.431 30 F N 7.885 127.724 119.950 -0.186 0.000 2.577 30 F HA 0.362 4.893 4.527 0.007 0.000 0.344 30 F C 0.473 176.028 175.800 -0.408 0.000 1.145 30 F CA -1.203 56.641 58.000 -0.260 0.000 0.996 30 F CB 0.152 38.904 39.000 -0.414 0.000 1.248 30 F HN 0.761 nan 8.300 nan 0.000 0.447 31 H N 3.156 122.208 119.070 -0.030 0.000 2.690 31 H HA -0.098 4.461 4.556 0.005 0.000 0.309 31 H C 1.026 176.323 175.328 -0.052 0.000 1.138 31 H CA 0.582 56.553 56.048 -0.129 0.000 1.142 31 H CB -1.705 27.859 29.762 -0.330 0.000 1.410 31 H HN 1.689 nan 8.280 nan 0.000 0.409 32 G N -1.711 107.094 108.800 0.008 0.000 2.205 32 G HA2 -0.382 3.582 3.960 0.007 0.000 0.261 32 G HA3 -0.382 3.582 3.960 0.007 0.000 0.261 32 G C 0.143 175.057 174.900 0.024 0.000 0.980 32 G CA 0.227 45.337 45.100 0.018 0.000 0.632 32 G HN 0.982 nan 8.290 nan 0.000 0.533 33 Y N 3.163 123.328 120.300 -0.225 0.000 2.359 33 Y HA 0.513 5.072 4.550 0.014 0.000 0.334 33 Y C 0.843 176.708 175.900 -0.058 0.000 1.058 33 Y CA -0.897 57.118 58.100 -0.142 0.000 1.244 33 Y CB 0.305 38.554 38.460 -0.351 0.000 1.187 33 Y HN 0.306 nan 8.280 nan 0.000 0.510 34 H N 5.103 124.163 119.070 -0.016 0.000 3.067 34 H HA 0.085 4.626 4.556 -0.025 0.000 0.265 34 H C 0.177 175.661 175.328 0.261 0.000 1.234 34 H CA 0.234 56.323 56.048 0.069 0.000 1.452 34 H CB 0.205 29.946 29.762 -0.034 0.000 1.527 34 H HN 0.659 nan 8.280 nan 0.000 0.486 35 T N 0.508 115.275 114.554 0.356 0.000 3.945 35 T HA 0.025 4.380 4.350 0.007 0.000 0.306 35 T C 0.771 175.605 174.700 0.223 0.000 1.475 35 T CA -0.887 61.401 62.100 0.313 0.000 1.177 35 T CB 0.017 68.915 68.868 0.051 0.000 1.272 35 T HN 0.334 nan 8.240 nan 0.000 0.930 36 D N 2.232 122.785 120.400 0.256 0.000 2.263 36 D HA -0.082 4.562 4.640 0.007 0.000 0.208 36 D C 1.340 177.764 176.300 0.207 0.000 0.971 36 D CA 1.074 55.199 54.000 0.208 0.000 0.867 36 D CB 0.245 41.168 40.800 0.206 0.000 0.929 36 D HN 0.743 nan 8.370 nan 0.000 0.492 37 E N 0.086 120.432 120.200 0.243 0.000 2.496 37 E HA 0.390 4.744 4.350 0.007 0.000 0.202 37 E C 1.005 177.722 176.600 0.195 0.000 1.021 37 E CA -0.135 56.425 56.400 0.267 0.000 1.015 37 E CB 0.634 30.565 29.700 0.385 0.000 1.102 37 E HN 0.132 nan 8.360 nan 0.000 0.452 38 G N 1.447 110.321 108.800 0.123 0.000 2.645 38 G HA2 -0.269 3.695 3.960 0.007 0.000 0.246 38 G HA3 -0.269 3.695 3.960 0.007 0.000 0.246 38 G C -0.060 174.812 174.900 -0.045 0.000 1.322 38 G CA -0.021 45.083 45.100 0.006 0.000 0.898 38 G HN 0.326 nan 8.290 nan 0.000 0.573 39 S N -2.151 113.421 115.700 -0.213 0.000 2.757 39 S HA 0.880 5.355 4.470 0.007 0.000 0.285 39 S C -0.361 173.947 174.600 -0.486 0.000 1.196 39 S CA 1.030 59.110 58.200 -0.200 0.000 0.856 39 S CB 1.179 64.312 63.200 -0.112 0.000 1.212 39 S HN 2.554 nan 8.310 nan 0.000 0.516 40 S N 0.557 115.993 115.700 -0.440 0.000 2.588 40 S HA 0.760 5.235 4.470 0.007 0.000 0.275 40 S C -2.262 171.971 174.600 -0.612 0.000 1.130 40 S CA -0.593 57.224 58.200 -0.639 0.000 0.855 40 S CB 1.108 64.123 63.200 -0.308 0.000 1.116 40 S HN 0.597 nan 8.310 nan 0.000 0.472 41 Y N 1.208 121.421 120.300 -0.144 0.000 2.464 41 Y HA 0.490 5.043 4.550 0.005 0.000 0.326 41 Y C -0.083 175.698 175.900 -0.199 0.000 0.969 41 Y CA -1.486 56.495 58.100 -0.198 0.000 1.270 41 Y CB 0.476 38.761 38.460 -0.292 0.000 1.103 41 Y HN 0.583 nan 8.280 nan 0.000 0.491 42 N N 1.756 120.437 118.700 -0.032 0.000 2.472 42 N HA 0.349 5.093 4.740 0.007 0.000 0.277 42 N C -0.436 174.846 175.510 -0.380 0.000 1.081 42 N CA -0.261 52.664 53.050 -0.209 0.000 0.973 42 N CB 1.972 40.488 38.487 0.048 0.000 1.105 42 N HN 0.496 nan 8.380 nan 0.000 0.470 43 S N 1.546 116.829 115.700 -0.695 0.000 2.568 43 S HA 0.715 5.190 4.470 0.007 0.000 0.293 43 S C -1.664 172.524 174.600 -0.686 0.000 1.089 43 S CA -0.582 57.381 58.200 -0.395 0.000 0.945 43 S CB 0.590 63.807 63.200 0.029 0.000 1.077 43 S HN 0.388 nan 8.310 nan 0.000 0.485 44 Y N 1.530 121.888 120.300 0.096 0.000 2.512 44 Y HA 0.621 5.175 4.550 0.007 0.000 0.348 44 Y C -0.807 175.192 175.900 0.165 0.000 0.990 44 Y CA -0.945 57.246 58.100 0.152 0.000 1.033 44 Y CB 1.532 40.143 38.460 0.250 0.000 1.259 44 Y HN 0.671 nan 8.280 nan 0.000 0.461 45 F N 3.998 124.097 119.950 0.248 0.000 2.467 45 F HA 0.721 5.252 4.527 0.007 0.000 0.336 45 F C -1.266 174.676 175.800 0.238 0.000 1.123 45 F CA -1.336 56.754 58.000 0.149 0.000 0.964 45 F CB 0.647 39.675 39.000 0.046 0.000 1.136 45 F HN 0.342 nan 8.300 nan 0.000 0.447 46 I N 5.467 125.587 120.570 -0.750 0.000 2.330 46 I HA 0.188 4.362 4.170 0.007 0.000 0.289 46 I C -0.742 174.797 176.117 -0.964 0.000 1.001 46 I CA -0.719 60.258 61.300 -0.538 0.000 1.193 46 I CB 1.234 39.090 38.000 -0.239 0.000 1.345 46 I HN 0.473 nan 8.210 nan 0.000 0.461 47 D N 6.465 126.530 120.400 -0.559 0.000 2.453 47 D HA 0.177 4.821 4.640 0.007 0.000 0.223 47 D C -0.694 175.545 176.300 -0.102 0.000 1.183 47 D CA 0.387 54.223 54.000 -0.273 0.000 0.933 47 D CB 0.417 41.322 40.800 0.176 0.000 1.038 47 D HN 0.426 nan 8.370 nan 0.000 0.513 48 D N 1.668 122.001 120.400 -0.112 0.000 2.732 48 D HA 0.167 4.812 4.640 0.007 0.000 0.292 48 D C 0.925 177.224 176.300 -0.001 0.000 1.135 48 D CA -0.420 53.560 54.000 -0.033 0.000 1.071 48 D CB 1.304 42.083 40.800 -0.034 0.000 1.457 48 D HN 0.207 nan 8.370 nan 0.000 0.547 49 E N -0.455 119.754 120.200 0.015 0.000 2.070 49 E HA -0.099 4.255 4.350 0.007 0.000 0.197 49 E C 0.350 176.959 176.600 0.015 0.000 1.004 49 E CA 1.048 57.461 56.400 0.021 0.000 0.805 49 E CB 0.040 29.756 29.700 0.027 0.000 0.744 49 E HN 0.220 nan 8.360 nan 0.000 0.451 50 C N 2.811 122.127 119.300 0.027 0.000 2.168 50 C HA 0.305 4.769 4.460 0.007 0.000 0.333 50 C C -2.345 172.649 174.990 0.006 0.000 1.106 50 C CA -1.920 57.101 59.018 0.004 0.000 1.574 50 C CB -0.603 27.189 27.740 0.088 0.000 2.055 50 C HN 0.138 nan 8.230 nan 0.000 0.473 51 P HA 0.204 nan 4.420 nan 0.000 0.267 51 P C -0.117 177.193 177.300 0.017 0.000 1.205 51 P CA 0.706 63.815 63.100 0.014 0.000 0.765 51 P CB 0.547 32.393 31.700 0.242 0.000 0.828 52 T N 2.460 116.950 114.554 -0.107 0.000 2.861 52 T HA 0.430 4.785 4.350 0.007 0.000 0.287 52 T C -0.546 174.132 174.700 -0.037 0.000 1.003 52 T CA -0.440 61.641 62.100 -0.031 0.000 0.977 52 T CB 1.145 70.008 68.868 -0.008 0.000 0.996 52 T HN -0.054 nan 8.240 nan 0.000 0.448 53 V N 4.299 124.214 119.914 0.002 0.000 2.459 53 V HA 0.515 4.639 4.120 0.007 0.000 0.295 53 V C -0.465 175.625 176.094 -0.005 0.000 1.029 53 V CA -0.924 61.401 62.300 0.042 0.000 0.874 53 V CB 1.632 33.451 31.823 -0.007 0.000 0.985 53 V HN 0.717 nan 8.190 nan 0.000 0.438 54 I N 3.983 124.561 120.570 0.014 0.000 2.330 54 I HA 0.489 4.663 4.170 0.007 0.000 0.289 54 I C -0.129 176.052 176.117 0.107 0.000 1.001 54 I CA -0.092 61.191 61.300 -0.028 0.000 1.193 54 I CB 0.826 38.660 38.000 -0.278 0.000 1.345 54 I HN 0.684 nan 8.210 nan 0.000 0.461 55 D N 2.821 123.288 120.400 0.113 0.000 10.852 55 D HA -0.180 4.465 4.640 0.007 0.000 0.361 55 D C -0.197 176.155 176.300 0.086 0.000 3.101 55 D CA 0.475 54.538 54.000 0.105 0.000 2.575 55 D CB 0.083 40.934 40.800 0.085 0.000 1.168 55 D HN 0.581 nan 8.370 nan 0.000 0.953 56 S N -1.463 114.145 115.700 -0.153 0.000 2.894 56 S HA 0.888 5.363 4.470 0.007 0.000 0.298 56 S C -0.689 173.443 174.600 -0.779 0.000 1.054 56 S CA 0.229 57.952 58.200 -0.795 0.000 0.903 56 S CB 1.426 64.164 63.200 -0.771 0.000 1.356 56 S HN 0.960 nan 8.310 nan 0.000 0.626 57 V N -0.358 118.965 119.914 -0.985 0.000 3.181 57 V HA 0.672 4.797 4.120 0.007 0.000 0.308 57 V C -0.668 175.171 176.094 -0.425 0.000 1.214 57 V CA -1.070 60.887 62.300 -0.571 0.000 1.053 57 V CB 1.384 32.942 31.823 -0.442 0.000 1.069 57 V HN 0.994 nan 8.190 nan 0.000 0.441 58 K N 0.458 120.603 120.400 -0.424 0.000 2.219 58 K HA 0.247 4.572 4.320 0.007 0.000 0.258 58 K C 0.595 177.136 176.600 -0.099 0.000 1.008 58 K CA 0.237 56.352 56.287 -0.288 0.000 0.928 58 K CB 0.824 33.022 32.500 -0.505 0.000 0.983 58 K HN 0.963 nan 8.250 nan 0.000 0.484 59 Y N 0.632 120.900 120.300 -0.053 0.000 2.517 59 Y HA 0.256 4.810 4.550 0.006 0.000 0.281 59 Y C -1.389 174.487 175.900 -0.040 0.000 1.125 59 Y CA -0.711 57.377 58.100 -0.019 0.000 1.283 59 Y CB -1.130 37.342 38.460 0.021 0.000 1.042 59 Y HN 0.570 nan 8.280 nan 0.000 0.547 60 P HA -0.049 nan 4.420 nan 0.000 0.226 60 P C 0.191 177.133 177.300 -0.597 0.000 1.153 60 P CA 1.356 64.093 63.100 -0.605 0.000 0.777 60 P CB -0.179 30.925 31.700 -0.993 0.000 0.794 61 F N -1.821 118.092 119.950 -0.062 0.000 2.639 61 F HA 0.401 4.931 4.527 0.005 0.000 0.302 61 F C 2.019 177.830 175.800 0.019 0.000 1.097 61 F CA -0.315 57.684 58.000 -0.003 0.000 1.294 61 F CB -0.910 38.100 39.000 0.016 0.000 1.027 61 F HN -0.153 nan 8.300 nan 0.000 0.550 62 A N 0.320 123.183 122.820 0.072 0.000 1.892 62 A HA -0.205 4.120 4.320 0.007 0.000 0.218 62 A C 2.314 179.891 177.584 -0.011 0.000 1.188 62 A CA 1.931 53.942 52.037 -0.043 0.000 0.631 62 A CB -0.354 18.289 19.000 -0.595 0.000 0.822 62 A HN 0.237 nan 8.150 nan 0.000 0.447 63 E N -0.643 119.542 120.200 -0.026 0.000 2.106 63 E HA -0.178 4.177 4.350 0.007 0.000 0.192 63 E C 1.973 178.625 176.600 0.086 0.000 0.984 63 E CA 1.216 57.623 56.400 0.012 0.000 0.806 63 E CB -0.382 29.340 29.700 0.037 0.000 0.750 63 E HN 0.865 nan 8.360 nan 0.000 0.458 64 E N -0.157 120.134 120.200 0.151 0.000 2.077 64 E HA -0.193 4.162 4.350 0.007 0.000 0.193 64 E C 1.903 178.600 176.600 0.161 0.000 0.989 64 E CA 1.034 57.544 56.400 0.183 0.000 0.800 64 E CB -0.195 29.648 29.700 0.238 0.000 0.746 64 E HN 0.240 nan 8.360 nan 0.000 0.452 65 W N 1.381 122.664 121.300 -0.029 0.000 2.354 65 W HA -0.172 4.494 4.660 0.010 0.000 0.315 65 W C 1.808 178.278 176.519 -0.081 0.000 1.206 65 W CA 1.509 58.802 57.345 -0.086 0.000 1.290 65 W CB -0.586 28.838 29.460 -0.060 0.000 1.152 65 W HN 0.055 nan 8.180 nan 0.000 0.489 66 L N 0.276 121.413 121.223 -0.142 0.000 2.083 66 L HA -0.258 4.086 4.340 0.007 0.000 0.209 66 L C 2.595 179.292 176.870 -0.288 0.000 1.083 66 L CA 1.692 56.301 54.840 -0.384 0.000 0.752 66 L CB -1.139 40.751 42.059 -0.281 0.000 0.899 66 L HN -0.097 nan 8.230 nan 0.000 0.433 67 S N -0.405 115.213 115.700 -0.136 0.000 2.368 67 S HA -0.145 4.329 4.470 0.007 0.000 0.225 67 S C 2.033 176.512 174.600 -0.202 0.000 1.030 67 S CA 1.151 59.281 58.200 -0.116 0.000 0.999 67 S CB -0.176 63.059 63.200 0.058 0.000 0.844 67 S HN 0.388 nan 8.310 nan 0.000 0.459 68 R N 0.506 120.900 120.500 -0.178 0.000 2.090 68 R HA 0.099 4.443 4.340 0.007 0.000 0.228 68 R C 2.180 178.303 176.300 -0.296 0.000 1.110 68 R CA 1.067 57.050 56.100 -0.195 0.000 0.973 68 R CB -0.457 29.756 30.300 -0.145 0.000 0.869 68 R HN 0.392 nan 8.270 nan 0.000 0.440 69 I N 0.787 121.128 120.570 -0.382 0.000 2.179 69 I HA -0.251 3.923 4.170 0.007 0.000 0.242 69 I C 2.600 178.427 176.117 -0.484 0.000 1.088 69 I CA 1.319 62.339 61.300 -0.467 0.000 1.357 69 I CB -0.419 37.284 38.000 -0.495 0.000 1.051 69 I HN 0.168 nan 8.210 nan 0.000 0.409 70 A N 0.688 123.275 122.820 -0.388 0.000 1.972 70 A HA -0.125 4.199 4.320 0.007 0.000 0.219 70 A C 2.501 179.888 177.584 -0.327 0.000 1.169 70 A CA 1.688 53.524 52.037 -0.334 0.000 0.635 70 A CB -0.727 18.112 19.000 -0.268 0.000 0.810 70 A HN 0.444 nan 8.150 nan 0.000 0.446 71 A N -1.389 121.234 122.820 -0.329 0.000 2.015 71 A HA -0.115 4.210 4.320 0.007 0.000 0.219 71 A C 2.181 179.555 177.584 -0.349 0.000 1.163 71 A CA 1.643 53.500 52.037 -0.299 0.000 0.646 71 A CB -0.921 17.922 19.000 -0.262 0.000 0.806 71 A HN 0.594 nan 8.150 nan 0.000 0.448 72 C N -2.714 116.278 119.300 -0.512 0.000 2.519 72 C HA 0.344 4.809 4.460 0.007 0.000 0.281 72 C C 1.104 175.687 174.990 -0.678 0.000 1.331 72 C CA 0.228 58.811 59.018 -0.724 0.000 1.725 72 C CB -0.917 26.078 27.740 -1.242 0.000 2.079 72 C HN 0.693 nan 8.230 nan 0.000 0.496 73 C N 0.057 118.965 119.300 -0.653 0.000 3.113 73 C HA 0.441 4.905 4.460 0.007 0.000 0.376 73 C C -2.957 171.847 174.990 -0.311 0.000 1.077 73 C CA -1.268 57.494 59.018 -0.426 0.000 1.253 73 C CB 0.612 28.083 27.740 -0.449 0.000 1.637 73 C HN 0.237 nan 8.230 nan 0.000 0.535 74 P HA 0.091 nan 4.420 nan 0.000 0.264 74 P C 0.974 178.174 177.300 -0.167 0.000 1.183 74 P CA 0.451 63.448 63.100 -0.171 0.000 0.763 74 P CB 0.428 32.057 31.700 -0.119 0.000 0.807 75 L N 2.291 123.390 121.223 -0.207 0.000 2.081 75 L HA -0.222 4.123 4.340 0.007 0.000 0.212 75 L C 1.754 178.548 176.870 -0.127 0.000 1.080 75 L CA 1.925 56.622 54.840 -0.237 0.000 0.754 75 L CB -0.790 41.019 42.059 -0.416 0.000 0.893 75 L HN 0.469 nan 8.230 nan 0.000 0.433 76 D N -0.484 119.848 120.400 -0.114 0.000 2.378 76 D HA -0.149 4.495 4.640 0.007 0.000 0.227 76 D C 1.493 177.765 176.300 -0.046 0.000 1.012 76 D CA 0.808 54.767 54.000 -0.067 0.000 0.905 76 D CB -0.097 40.662 40.800 -0.068 0.000 0.895 76 D HN 0.246 nan 8.370 nan 0.000 0.532 77 K N -0.233 120.140 120.400 -0.046 0.000 2.358 77 K HA 0.168 4.492 4.320 0.007 0.000 0.200 77 K C 0.234 176.827 176.600 -0.012 0.000 1.030 77 K CA -0.480 55.787 56.287 -0.033 0.000 1.097 77 K CB 0.873 33.353 32.500 -0.034 0.000 0.862 77 K HN 0.103 nan 8.250 nan 0.000 0.534 78 I N 2.211 122.791 120.570 0.017 0.000 2.618 78 I HA -0.074 4.100 4.170 0.007 0.000 0.284 78 I C 1.328 177.392 176.117 -0.087 0.000 1.146 78 I CA 0.571 61.889 61.300 0.030 0.000 1.425 78 I CB 0.933 39.005 38.000 0.120 0.000 1.383 78 I HN 0.017 nan 8.210 nan 0.000 0.562 79 K N 5.926 126.220 120.400 -0.177 0.000 2.244 79 K HA 0.090 4.414 4.320 0.007 0.000 0.200 79 K C -0.576 175.666 176.600 -0.596 0.000 1.052 79 K CA 1.133 57.169 56.287 -0.420 0.000 0.980 79 K CB 0.263 32.437 32.500 -0.542 0.000 0.838 79 K HN 0.410 nan 8.250 nan 0.000 0.481 80 Y N -0.534 119.677 120.300 -0.149 0.000 2.442 80 Y HA 0.485 5.040 4.550 0.007 0.000 0.344 80 Y C -1.089 174.623 175.900 -0.313 0.000 0.976 80 Y CA -1.502 56.472 58.100 -0.209 0.000 1.040 80 Y CB 2.356 40.755 38.460 -0.101 0.000 1.228 80 Y HN -0.383 nan 8.280 nan 0.000 0.451 81 V N 4.347 124.081 119.914 -0.301 0.000 2.376 81 V HA 0.376 4.501 4.120 0.007 0.000 0.287 81 V C -0.604 175.430 176.094 -0.101 0.000 1.015 81 V CA -0.924 61.166 62.300 -0.351 0.000 0.834 81 V CB 1.383 32.724 31.823 -0.804 0.000 1.001 81 V HN 0.547 nan 8.190 nan 0.000 0.428 82 V N 6.356 126.269 119.914 -0.003 0.000 2.461 82 V HA 0.433 4.557 4.120 0.007 0.000 0.275 82 V C 0.167 176.334 176.094 0.121 0.000 1.047 82 V CA -0.237 62.105 62.300 0.069 0.000 0.955 82 V CB 1.354 33.233 31.823 0.093 0.000 0.988 82 V HN 0.696 nan 8.190 nan 0.000 0.471 83 M N 4.467 124.167 119.600 0.167 0.000 2.125 83 M HA 0.403 4.888 4.480 0.007 0.000 0.321 83 M C 0.597 177.013 176.300 0.192 0.000 0.983 83 M CA -0.033 55.384 55.300 0.195 0.000 0.934 83 M CB 0.720 33.472 32.600 0.253 0.000 1.542 83 M HN 0.581 nan 8.290 nan 0.000 0.424 84 N N 0.917 119.740 118.700 0.206 0.000 2.416 84 N HA -0.048 4.697 4.740 0.007 0.000 0.177 84 N C -0.353 175.322 175.510 0.275 0.000 1.036 84 N CA 0.565 53.755 53.050 0.234 0.000 0.901 84 N CB 0.316 38.948 38.487 0.241 0.000 0.976 84 N HN 0.550 nan 8.380 nan 0.000 0.444 85 H N -1.750 117.403 119.070 0.139 0.000 3.140 85 H HA 0.426 4.985 4.556 0.006 0.000 0.336 85 H C -1.092 174.366 175.328 0.217 0.000 1.142 85 H CA -0.911 55.227 56.048 0.150 0.000 1.308 85 H CB 0.694 30.499 29.762 0.072 0.000 1.970 85 H HN -0.097 nan 8.280 nan 0.000 0.521 86 A N 3.625 126.535 122.820 0.150 0.000 2.308 86 A HA 0.132 4.456 4.320 0.007 0.000 0.217 86 A C 0.762 178.441 177.584 0.159 0.000 1.216 86 A CA 0.003 52.195 52.037 0.258 0.000 0.864 86 A CB -0.311 18.955 19.000 0.443 0.000 0.902 86 A HN 0.662 nan 8.150 nan 0.000 0.499 87 E N -0.336 119.558 120.200 -0.510 0.000 2.392 87 E HA 0.246 4.600 4.350 0.007 0.000 0.264 87 E C 1.515 178.088 176.600 -0.044 0.000 1.024 87 E CA 0.233 56.339 56.400 -0.489 0.000 0.903 87 E CB 0.710 29.733 29.700 -1.128 0.000 0.963 87 E HN 0.249 nan 8.360 nan 0.000 0.432 88 G N 3.959 112.843 108.800 0.141 0.000 2.469 88 G HA2 -0.332 3.632 3.960 0.007 0.000 0.220 88 G HA3 -0.332 3.632 3.960 0.007 0.000 0.220 88 G C 1.015 175.874 174.900 -0.068 0.000 1.136 88 G CA 1.135 46.338 45.100 0.172 0.000 0.759 88 G HN 0.809 nan 8.290 nan 0.000 0.562 89 D N -0.114 120.190 120.400 -0.159 0.000 2.309 89 D HA -0.124 4.521 4.640 0.007 0.000 0.212 89 D C 1.325 177.179 176.300 -0.742 0.000 0.968 89 D CA 0.970 54.632 54.000 -0.562 0.000 0.882 89 D CB -0.589 39.960 40.800 -0.419 0.000 0.918 89 D HN 0.474 nan 8.370 nan 0.000 0.503 90 H N -1.034 117.936 119.070 -0.166 0.000 2.893 90 H HA 0.586 5.147 4.556 0.008 0.000 0.270 90 H C 1.089 176.278 175.328 -0.232 0.000 1.095 90 H CA 0.557 56.502 56.048 -0.173 0.000 1.186 90 H CB 1.186 30.932 29.762 -0.027 0.000 1.562 90 H HN 0.335 nan 8.280 nan 0.000 0.536 91 A N 0.543 123.255 122.820 -0.181 0.000 1.878 91 A HA 0.013 4.338 4.320 0.007 0.000 0.201 91 A C 2.103 179.352 177.584 -0.560 0.000 1.684 91 A CA 0.597 52.471 52.037 -0.270 0.000 1.113 91 A CB -0.191 18.760 19.000 -0.081 0.000 1.131 91 A HN 0.224 nan 8.150 nan 0.000 0.472 92 S N 0.078 115.521 115.700 -0.428 0.000 2.515 92 S HA -0.043 4.432 4.470 0.007 0.000 0.231 92 S C 1.639 176.126 174.600 -0.189 0.000 0.987 92 S CA 1.414 59.364 58.200 -0.417 0.000 0.936 92 S CB -0.377 62.904 63.200 0.135 0.000 0.766 92 S HN 0.281 nan 8.310 nan 0.000 0.528 93 S N 1.415 117.028 115.700 -0.145 0.000 2.469 93 S HA 0.189 4.663 4.470 0.007 0.000 0.238 93 S C 1.510 176.206 174.600 0.161 0.000 0.998 93 S CA 0.666 58.897 58.200 0.052 0.000 0.957 93 S CB -0.459 62.654 63.200 -0.145 0.000 0.764 93 S HN 0.528 nan 8.310 nan 0.000 0.514 94 L N 0.830 122.020 121.223 -0.053 0.000 2.240 94 L HA -0.015 4.330 4.340 0.007 0.000 0.211 94 L C 2.394 179.346 176.870 0.138 0.000 1.106 94 L CA 0.833 55.719 54.840 0.076 0.000 0.793 94 L CB -0.356 41.641 42.059 -0.102 0.000 0.927 94 L HN 0.276 nan 8.230 nan 0.000 0.446 95 K N 0.446 120.873 120.400 0.046 0.000 2.020 95 K HA -0.216 4.109 4.320 0.007 0.000 0.212 95 K C 1.011 177.743 176.600 0.220 0.000 1.050 95 K CA 1.997 58.383 56.287 0.166 0.000 0.929 95 K CB 0.118 32.718 32.500 0.166 0.000 0.714 95 K HN 0.202 nan 8.250 nan 0.000 0.443 96 D N -1.399 119.058 120.400 0.095 0.000 2.369 96 D HA 0.040 4.685 4.640 0.007 0.000 0.211 96 D C 0.598 176.700 176.300 -0.331 0.000 1.077 96 D CA 0.341 54.319 54.000 -0.036 0.000 0.842 96 D CB 0.606 41.279 40.800 -0.211 0.000 0.947 96 D HN 0.349 nan 8.370 nan 0.000 0.509 97 H N -1.247 117.753 119.070 -0.117 0.000 3.680 97 H HA -0.001 4.560 4.556 0.007 0.000 0.260 97 H C 1.289 176.402 175.328 -0.359 0.000 1.183 97 H CA -0.028 55.821 56.048 -0.331 0.000 1.159 97 H CB 0.287 30.092 29.762 0.071 0.000 1.567 97 H HN 0.207 nan 8.280 nan 0.000 0.648 98 Y N 1.668 121.898 120.300 -0.116 0.000 2.483 98 Y HA -0.155 4.400 4.550 0.007 0.000 0.291 98 Y C 1.883 177.915 175.900 0.219 0.000 1.143 98 Y CA 1.551 59.757 58.100 0.177 0.000 1.289 98 Y CB -0.576 37.858 38.460 -0.043 0.000 0.983 98 Y HN 0.178 nan 8.280 nan 0.000 0.556 99 H N -1.144 117.605 119.070 -0.534 0.000 2.512 99 H HA 0.212 4.772 4.556 0.007 0.000 0.279 99 H C 1.488 176.695 175.328 -0.201 0.000 0.999 99 H CA 0.534 56.257 56.048 -0.542 0.000 1.283 99 H CB -0.211 29.197 29.762 -0.591 0.000 1.421 99 H HN 0.128 nan 8.280 nan 0.000 0.554 100 K N 0.844 121.087 120.400 -0.261 0.000 2.360 100 K HA -0.070 4.255 4.320 0.007 0.000 0.201 100 K C -0.315 176.024 176.600 -0.435 0.000 1.046 100 K CA 0.540 56.631 56.287 -0.328 0.000 0.945 100 K CB -0.149 32.058 32.500 -0.488 0.000 0.750 100 K HN 0.372 nan 8.250 nan 0.000 0.464 101 F N 1.987 121.915 119.950 -0.037 0.000 2.573 101 F HA 0.109 4.640 4.527 0.007 0.000 0.349 101 F C 1.554 177.332 175.800 -0.036 0.000 1.213 101 F CA -0.171 57.795 58.000 -0.056 0.000 1.300 101 F CB -0.232 38.726 39.000 -0.070 0.000 1.661 101 F HN -0.104 nan 8.300 nan 0.000 0.616 102 T N -0.365 114.214 114.554 0.043 0.000 2.680 102 T HA -0.309 4.046 4.350 0.007 0.000 0.268 102 T C 1.254 175.972 174.700 0.030 0.000 1.033 102 T CA 2.027 64.140 62.100 0.022 0.000 1.152 102 T CB -0.269 68.588 68.868 -0.018 0.000 0.859 102 T HN 0.470 nan 8.240 nan 0.000 0.452 103 N N 0.440 119.148 118.700 0.012 0.000 2.235 103 N HA 0.490 5.235 4.740 0.007 0.000 0.231 103 N C -0.330 175.139 175.510 -0.068 0.000 1.177 103 N CA -0.250 52.786 53.050 -0.023 0.000 0.874 103 N CB 0.666 39.130 38.487 -0.039 0.000 1.097 103 N HN 0.366 nan 8.380 nan 0.000 0.518 104 A N 0.178 122.961 122.820 -0.061 0.000 2.293 104 A HA 0.619 4.944 4.320 0.007 0.000 0.302 104 A C 0.090 177.555 177.584 -0.198 0.000 1.119 104 A CA -0.158 51.760 52.037 -0.199 0.000 0.823 104 A CB 0.600 19.412 19.000 -0.313 0.000 1.097 104 A HN 0.081 nan 8.150 nan 0.000 0.491 105 T N 1.695 116.114 114.554 -0.225 0.000 2.794 105 T HA 0.506 4.860 4.350 0.007 0.000 0.280 105 T C -0.798 173.791 174.700 -0.184 0.000 0.987 105 T CA 0.172 62.226 62.100 -0.077 0.000 0.993 105 T CB 0.172 69.116 68.868 0.127 0.000 0.939 105 T HN 0.318 nan 8.240 nan 0.000 0.449 106 F N 2.445 122.319 119.950 -0.126 0.000 2.424 106 F HA 0.409 4.941 4.527 0.007 0.000 0.356 106 F C 0.286 176.119 175.800 0.054 0.000 1.110 106 F CA -0.661 57.264 58.000 -0.126 0.000 1.161 106 F CB 0.794 39.517 39.000 -0.462 0.000 1.115 106 F HN 0.166 nan 8.300 nan 0.000 0.507 107 V N 4.217 124.216 119.914 0.142 0.000 2.370 107 V HA 0.609 4.733 4.120 0.007 0.000 0.283 107 V C -0.145 175.930 176.094 -0.032 0.000 1.023 107 V CA -0.626 61.667 62.300 -0.011 0.000 0.857 107 V CB 0.859 32.584 31.823 -0.163 0.000 0.985 107 V HN 1.039 nan 8.190 nan 0.000 0.443 108 C N 1.637 120.880 119.300 -0.094 0.000 3.249 108 C HA 0.776 5.240 4.460 0.007 0.000 0.350 108 C C 0.275 175.154 174.990 -0.185 0.000 1.431 108 C CA -0.302 58.656 59.018 -0.101 0.000 1.209 108 C CB 1.156 28.955 27.740 0.098 0.000 1.546 108 C HN 0.869 nan 8.230 nan 0.000 0.450 109 T N -1.042 113.427 114.554 -0.143 0.000 2.816 109 T HA 0.293 4.647 4.350 0.007 0.000 0.282 109 T C 0.864 175.468 174.700 -0.160 0.000 0.993 109 T CA 0.176 62.188 62.100 -0.147 0.000 0.994 109 T CB 0.861 69.673 68.868 -0.093 0.000 1.025 109 T HN 1.068 nan 8.240 nan 0.000 0.529 110 K N 0.361 120.663 120.400 -0.163 0.000 2.032 110 K HA -0.143 4.181 4.320 0.007 0.000 0.209 110 K C 2.311 178.764 176.600 -0.246 0.000 1.048 110 K CA 1.496 57.666 56.287 -0.196 0.000 0.927 110 K CB -0.196 32.212 32.500 -0.153 0.000 0.712 110 K HN 0.623 nan 8.250 nan 0.000 0.441 111 K N 0.176 120.433 120.400 -0.238 0.000 2.097 111 K HA -0.137 4.188 4.320 0.007 0.000 0.205 111 K C 2.177 178.471 176.600 -0.511 0.000 1.050 111 K CA 1.412 57.470 56.287 -0.382 0.000 0.938 111 K CB -0.318 32.003 32.500 -0.298 0.000 0.718 111 K HN 0.278 nan 8.250 nan 0.000 0.442 112 C N 0.929 120.076 119.300 -0.254 0.000 2.432 112 C HA -0.116 4.348 4.460 0.007 0.000 0.277 112 C C 2.728 177.634 174.990 -0.141 0.000 1.249 112 C CA 1.249 60.199 59.018 -0.112 0.000 1.725 112 C CB -0.762 26.994 27.740 0.026 0.000 2.028 112 C HN 0.598 nan 8.230 nan 0.000 0.477 113 Q N 0.202 119.850 119.800 -0.253 0.000 2.096 113 Q HA -0.236 4.108 4.340 0.007 0.000 0.204 113 Q C 2.057 177.785 176.000 -0.453 0.000 0.982 113 Q CA 2.046 57.547 55.803 -0.504 0.000 0.850 113 Q CB -0.235 28.053 28.738 -0.750 0.000 0.901 113 Q HN 0.749 nan 8.270 nan 0.000 0.422 114 E N -0.580 119.404 120.200 -0.360 0.000 2.058 114 E HA -0.215 4.140 4.350 0.007 0.000 0.194 114 E C 2.034 178.590 176.600 -0.074 0.000 0.997 114 E CA 1.370 57.623 56.400 -0.246 0.000 0.801 114 E CB -0.117 29.441 29.700 -0.235 0.000 0.746 114 E HN 0.509 nan 8.360 nan 0.000 0.450 115 H N 0.324 119.333 119.070 -0.102 0.000 2.389 115 H HA -0.030 4.531 4.556 0.009 0.000 0.299 115 H C 2.251 177.548 175.328 -0.052 0.000 1.081 115 H CA 0.779 56.785 56.048 -0.071 0.000 1.345 115 H CB -0.434 29.331 29.762 0.005 0.000 1.393 115 H HN 0.125 nan 8.280 nan 0.000 0.520 116 L N 0.453 121.761 121.223 0.141 0.000 2.046 116 L HA -0.186 4.158 4.340 0.007 0.000 0.208 116 L C 2.493 179.440 176.870 0.129 0.000 1.077 116 L CA 1.359 56.342 54.840 0.239 0.000 0.747 116 L CB -0.292 41.962 42.059 0.324 0.000 0.896 116 L HN 0.185 nan 8.230 nan 0.000 0.432 117 K N 0.128 120.536 120.400 0.014 0.000 2.057 117 K HA -0.143 4.181 4.320 0.007 0.000 0.207 117 K C 2.085 178.651 176.600 -0.057 0.000 1.049 117 K CA 1.350 57.628 56.287 -0.016 0.000 0.931 117 K CB -0.183 32.259 32.500 -0.096 0.000 0.714 117 K HN 0.261 nan 8.250 nan 0.000 0.440 118 I N 1.175 121.694 120.570 -0.085 0.000 2.226 118 I HA -0.301 3.873 4.170 0.007 0.000 0.245 118 I C 2.279 178.282 176.117 -0.190 0.000 1.100 118 I CA 1.165 62.398 61.300 -0.112 0.000 1.374 118 I CB -0.217 37.723 38.000 -0.099 0.000 1.057 118 I HN 0.139 nan 8.210 nan 0.000 0.413 119 L N -0.699 120.322 121.223 -0.337 0.000 1.988 119 L HA -0.207 4.138 4.340 0.007 0.000 0.207 119 L C 1.902 178.446 176.870 -0.543 0.000 1.071 119 L CA 1.780 56.206 54.840 -0.689 0.000 0.744 119 L CB -0.403 40.734 42.059 -1.537 0.000 0.893 119 L HN 0.261 nan 8.230 nan 0.000 0.433 120 Y N -1.969 118.333 120.300 0.003 0.000 2.471 120 Y HA 0.376 4.930 4.550 0.006 0.000 0.249 120 Y C 1.510 177.386 175.900 -0.041 0.000 1.116 120 Y CA 0.176 58.270 58.100 -0.011 0.000 1.240 120 Y CB 0.399 38.856 38.460 -0.005 0.000 1.251 120 Y HN 0.229 nan 8.280 nan 0.000 0.527 121 G N 0.915 109.743 108.800 0.047 0.000 5.347 121 G HA2 -0.393 3.571 3.960 0.007 0.000 0.299 121 G HA3 -0.393 3.571 3.960 0.007 0.000 0.299 121 G C 0.729 175.594 174.900 -0.058 0.000 1.492 121 G CA 0.157 45.259 45.100 0.004 0.000 0.991 121 G HN 0.156 nan 8.290 nan 0.000 0.749 122 M N 0.226 119.666 119.600 -0.267 0.000 2.537 122 M HA -0.192 4.293 4.480 0.007 0.000 0.205 122 M C 0.879 176.978 176.300 -0.334 0.000 0.450 122 M CA 1.367 56.190 55.300 -0.795 0.000 0.553 122 M CB -1.133 31.128 32.600 -0.565 0.000 2.046 122 M HN 0.605 nan 8.290 nan 0.000 0.797 123 E N 0.607 120.762 120.200 -0.076 0.000 2.150 123 E HA -0.093 4.262 4.350 0.007 0.000 0.193 123 E C 2.212 178.899 176.600 0.146 0.000 0.985 123 E CA 2.043 58.491 56.400 0.080 0.000 0.814 123 E CB 0.024 29.777 29.700 0.088 0.000 0.752 123 E HN 0.734 nan 8.360 nan 0.000 0.466 124 K N 0.274 120.813 120.400 0.232 0.000 2.404 124 K HA 0.522 4.846 4.320 0.007 0.000 0.194 124 K C 0.704 177.450 176.600 0.243 0.000 1.023 124 K CA 0.539 56.976 56.287 0.249 0.000 1.094 124 K CB -0.188 32.468 32.500 0.260 0.000 0.841 124 K HN 0.212 nan 8.250 nan 0.000 0.523 125 A N 0.907 123.814 122.820 0.146 0.000 2.445 125 A HA 0.485 4.810 4.320 0.007 0.000 0.242 125 A C 0.357 177.824 177.584 -0.195 0.000 1.075 125 A CA 0.107 52.104 52.037 -0.066 0.000 0.777 125 A CB 0.076 18.669 19.000 -0.678 0.000 1.013 125 A HN 0.318 nan 8.150 nan 0.000 0.493 126 T N 1.893 116.375 114.554 -0.121 0.000 2.806 126 T HA 0.421 4.776 4.350 0.007 0.000 0.290 126 T C -0.750 173.841 174.700 -0.182 0.000 0.966 126 T CA 0.313 62.372 62.100 -0.068 0.000 1.060 126 T CB 0.203 69.096 68.868 0.041 0.000 0.927 126 T HN 0.561 nan 8.240 nan 0.000 0.485 127 W N 2.414 123.801 121.300 0.145 0.000 2.627 127 W HA 0.681 5.345 4.660 0.007 0.000 0.339 127 W C -0.647 175.904 176.519 0.054 0.000 1.058 127 W CA -1.016 56.395 57.345 0.110 0.000 1.223 127 W CB 1.102 30.592 29.460 0.050 0.000 1.389 127 W HN 0.341 nan 8.180 nan 0.000 0.541 128 L N 4.011 125.388 121.223 0.257 0.000 2.372 128 L HA 0.573 4.918 4.340 0.007 0.000 0.273 128 L C -1.159 175.664 176.870 -0.080 0.000 0.989 128 L CA -0.907 53.962 54.840 0.049 0.000 0.841 128 L CB 0.750 42.789 42.059 -0.033 0.000 1.225 128 L HN 0.373 nan 8.230 nan 0.000 0.414 129 I N 6.391 126.886 120.570 -0.125 0.000 2.301 129 I HA 0.362 4.536 4.170 0.007 0.000 0.292 129 I C 0.278 176.179 176.117 -0.361 0.000 1.046 129 I CA -0.541 60.645 61.300 -0.192 0.000 1.282 129 I CB 1.147 39.070 38.000 -0.128 0.000 1.409 129 I HN 0.514 nan 8.210 nan 0.000 0.484 130 V N 2.724 122.352 119.914 -0.476 0.000 3.211 130 V HA 0.802 4.927 4.120 0.007 0.000 0.319 130 V C -0.587 175.376 176.094 -0.219 0.000 1.096 130 V CA -0.402 61.558 62.300 -0.566 0.000 1.029 130 V CB 1.858 33.094 31.823 -0.978 0.000 1.137 130 V HN 0.788 nan 8.190 nan 0.000 0.453 131 D N -0.980 119.427 120.400 0.011 0.000 2.825 131 D HA 0.275 4.920 4.640 0.007 0.000 0.327 131 D C 0.057 176.485 176.300 0.214 0.000 1.277 131 D CA 0.191 54.246 54.000 0.092 0.000 0.950 131 D CB 0.403 41.248 40.800 0.076 0.000 1.438 131 D HN 0.558 nan 8.370 nan 0.000 0.526 132 D N -0.888 119.605 120.400 0.156 0.000 2.378 132 D HA -0.047 4.598 4.640 0.007 0.000 0.227 132 D C 0.761 177.156 176.300 0.158 0.000 1.012 132 D CA 0.754 54.850 54.000 0.159 0.000 0.905 132 D CB -0.006 40.849 40.800 0.093 0.000 0.895 132 D HN 0.407 nan 8.370 nan 0.000 0.532 133 K N -1.441 119.060 120.400 0.169 0.000 2.380 133 K HA 0.066 4.391 4.320 0.007 0.000 0.198 133 K C -0.248 176.451 176.600 0.164 0.000 1.070 133 K CA -0.464 55.903 56.287 0.134 0.000 1.040 133 K CB 0.467 33.020 32.500 0.088 0.000 0.903 133 K HN 0.048 nan 8.250 nan 0.000 0.549 134 Y N 1.950 122.339 120.300 0.147 0.000 2.442 134 Y HA 0.036 4.590 4.550 0.008 0.000 0.330 134 Y C -0.233 175.792 175.900 0.208 0.000 1.129 134 Y CA 0.462 58.662 58.100 0.167 0.000 1.365 134 Y CB 0.835 39.396 38.460 0.168 0.000 1.233 134 Y HN -0.187 nan 8.280 nan 0.000 0.529 135 T N 7.941 122.500 114.554 0.008 0.000 2.779 135 T HA 0.365 4.719 4.350 0.007 0.000 0.280 135 T C -1.323 173.469 174.700 0.153 0.000 0.987 135 T CA -0.581 61.571 62.100 0.086 0.000 0.966 135 T CB 0.759 69.615 68.868 -0.021 0.000 0.933 135 T HN 0.498 nan 8.240 nan 0.000 0.442 136 L N 4.241 125.623 121.223 0.266 0.000 2.280 136 L HA 0.506 4.850 4.340 0.007 0.000 0.287 136 L C -0.309 176.612 176.870 0.084 0.000 1.023 136 L CA -0.426 54.560 54.840 0.244 0.000 0.819 136 L CB 0.514 42.739 42.059 0.275 0.000 1.212 136 L HN 0.435 nan 8.230 nan 0.000 0.420 137 K N 6.301 126.753 120.400 0.086 0.000 2.339 137 K HA 0.293 4.617 4.320 0.007 0.000 0.286 137 K C 0.612 177.283 176.600 0.119 0.000 1.050 137 K CA 0.175 56.507 56.287 0.075 0.000 0.956 137 K CB 0.891 33.437 32.500 0.077 0.000 0.990 137 K HN 0.788 nan 8.250 nan 0.000 0.475 138 I N -1.463 119.165 120.570 0.096 0.000 4.147 138 I HA 0.363 4.538 4.170 0.007 0.000 0.329 138 I C 0.668 176.837 176.117 0.087 0.000 1.424 138 I CA -0.445 60.941 61.300 0.143 0.000 1.127 138 I CB 0.644 38.720 38.000 0.126 0.000 1.128 138 I HN 0.807 nan 8.210 nan 0.000 0.417 139 G N 2.060 110.897 108.800 0.061 0.000 2.055 139 G HA2 -0.175 3.789 3.960 0.007 0.000 0.160 139 G HA3 -0.175 3.789 3.960 0.007 0.000 0.160 139 G C 0.371 175.286 174.900 0.024 0.000 1.087 139 G CA -0.038 45.086 45.100 0.039 0.000 1.269 139 G HN 0.098 nan 8.290 nan 0.000 0.461 140 K N 0.649 121.058 120.400 0.015 0.000 2.103 140 K HA 0.024 4.349 4.320 0.007 0.000 0.207 140 K C 1.327 177.926 176.600 -0.001 0.000 1.048 140 K CA 1.050 57.342 56.287 0.008 0.000 0.930 140 K CB -0.068 32.436 32.500 0.006 0.000 0.716 140 K HN 0.309 nan 8.250 nan 0.000 0.444 141 R N 0.412 120.910 120.500 -0.004 0.000 2.643 141 R HA 0.209 4.553 4.340 0.007 0.000 0.272 141 R C -0.172 176.116 176.300 -0.020 0.000 0.995 141 R CA -0.407 55.681 56.100 -0.020 0.000 1.032 141 R CB 1.720 32.005 30.300 -0.024 0.000 1.126 141 R HN 0.052 nan 8.270 nan 0.000 0.505 142 T N -1.147 113.377 114.554 -0.049 0.000 2.924 142 T HA 0.616 4.970 4.350 0.007 0.000 0.291 142 T C -0.332 174.300 174.700 -0.113 0.000 1.045 142 T CA -0.920 61.148 62.100 -0.053 0.000 1.015 142 T CB 1.100 69.943 68.868 -0.042 0.000 1.103 142 T HN 0.243 nan 8.240 nan 0.000 0.496 143 L N 1.866 123.006 121.223 -0.139 0.000 2.362 143 L HA 0.627 4.972 4.340 0.007 0.000 0.275 143 L C -0.059 176.494 176.870 -0.529 0.000 0.998 143 L CA -1.175 53.474 54.840 -0.318 0.000 0.820 143 L CB 1.942 43.816 42.059 -0.309 0.000 1.270 143 L HN 0.524 nan 8.230 nan 0.000 0.415 144 K N 2.299 122.367 120.400 -0.554 0.000 2.238 144 K HA 0.684 5.008 4.320 0.007 0.000 0.239 144 K C -1.168 174.956 176.600 -0.792 0.000 0.987 144 K CA -0.602 55.406 56.287 -0.465 0.000 0.857 144 K CB 2.133 34.635 32.500 0.005 0.000 1.154 144 K HN 0.205 nan 8.250 nan 0.000 0.439 145 F N 0.890 120.948 119.950 0.179 0.000 2.539 145 F HA 0.472 5.003 4.527 0.007 0.000 0.318 145 F C 0.074 175.951 175.800 0.128 0.000 1.135 145 F CA -0.721 57.372 58.000 0.154 0.000 0.915 145 F CB 1.157 40.219 39.000 0.104 0.000 1.176 145 F HN 0.141 nan 8.300 nan 0.000 0.440 146 I N 4.978 125.708 120.570 0.268 0.000 2.428 146 I HA 0.321 4.496 4.170 0.007 0.000 0.279 146 I C -2.530 173.605 176.117 0.030 0.000 1.040 146 I CA -2.115 59.266 61.300 0.134 0.000 1.171 146 I CB 1.318 39.398 38.000 0.134 0.000 1.312 146 I HN 0.243 nan 8.210 nan 0.000 0.470 147 P HA -0.029 nan 4.420 nan 0.000 0.264 147 P C -0.038 177.165 177.300 -0.162 0.000 1.193 147 P CA 0.058 63.128 63.100 -0.050 0.000 0.763 147 P CB 0.574 32.262 31.700 -0.021 0.000 0.810 148 V N 2.106 121.873 119.914 -0.245 0.000 2.454 148 V HA 0.362 4.486 4.120 0.007 0.000 0.255 148 V C -2.521 173.439 176.094 -0.223 0.000 1.009 148 V CA -2.561 59.545 62.300 -0.322 0.000 1.149 148 V CB 0.589 32.013 31.823 -0.666 0.000 1.418 148 V HN 0.329 nan 8.190 nan 0.000 0.567 149 P HA 0.190 nan 4.420 nan 0.000 0.264 149 P C 0.660 177.852 177.300 -0.181 0.000 1.193 149 P CA 0.550 63.575 63.100 -0.123 0.000 0.763 149 P CB 1.029 32.681 31.700 -0.079 0.000 0.810 150 L N 0.315 121.397 121.223 -0.235 0.000 3.608 150 L HA -0.218 4.126 4.340 0.007 0.000 0.422 150 L C 0.171 176.555 176.870 -0.810 0.000 1.260 150 L CA 0.310 54.844 54.840 -0.509 0.000 0.889 150 L CB -1.385 40.460 42.059 -0.357 0.000 1.821 150 L HN 0.399 nan 8.230 nan 0.000 0.884 151 L N -0.198 120.747 121.223 -0.463 0.000 2.551 151 L HA 0.313 4.657 4.340 0.007 0.000 0.248 151 L C 0.826 177.610 176.870 -0.144 0.000 1.509 151 L CA 0.141 54.808 54.840 -0.289 0.000 0.842 151 L CB 0.233 42.189 42.059 -0.172 0.000 1.087 151 L HN 0.314 nan 8.230 nan 0.000 0.512 152 H N -1.835 117.103 119.070 -0.220 0.000 2.893 152 H HA 0.383 4.945 4.556 0.009 0.000 0.270 152 H C -0.383 174.910 175.328 -0.058 0.000 1.095 152 H CA -0.536 55.321 56.048 -0.319 0.000 1.186 152 H CB 0.063 29.854 29.762 0.049 0.000 1.562 152 H HN 0.242 nan 8.280 nan 0.000 0.536 153 W N 0.898 121.824 121.300 -0.623 0.000 2.736 153 W HA 0.375 5.036 4.660 0.003 0.000 0.355 153 W C -1.913 174.495 176.519 -0.184 0.000 1.102 153 W CA -3.092 54.062 57.345 -0.320 0.000 1.164 153 W CB 1.201 30.583 29.460 -0.131 0.000 1.422 153 W HN -0.135 nan 8.180 nan 0.000 0.572 154 P HA -0.178 nan 4.420 nan 0.000 0.218 154 P C 0.661 178.017 177.300 0.092 0.000 1.148 154 P CA 2.068 65.208 63.100 0.067 0.000 0.822 154 P CB 0.221 31.978 31.700 0.095 0.000 0.784 155 D N -2.446 118.095 120.400 0.234 0.000 2.340 155 D HA 0.008 4.652 4.640 0.007 0.000 0.220 155 D C 0.063 176.463 176.300 0.166 0.000 1.039 155 D CA 0.017 54.120 54.000 0.171 0.000 0.866 155 D CB -0.658 40.302 40.800 0.268 0.000 0.913 155 D HN -0.096 nan 8.370 nan 0.000 0.523 156 S N 0.042 115.798 115.700 0.094 0.000 2.549 156 S HA 0.388 4.862 4.470 0.007 0.000 0.283 156 S C 0.033 174.603 174.600 -0.049 0.000 1.320 156 S CA -0.210 57.968 58.200 -0.037 0.000 1.058 156 S CB 0.919 63.985 63.200 -0.224 0.000 0.882 156 S HN 0.294 nan 8.310 nan 0.000 0.498 157 T N 3.227 117.797 114.554 0.025 0.000 2.916 157 T HA 0.575 4.929 4.350 0.007 0.000 0.305 157 T C -1.165 173.699 174.700 0.274 0.000 1.119 157 T CA -0.555 61.590 62.100 0.076 0.000 1.008 157 T CB 0.665 69.633 68.868 0.167 0.000 1.129 157 T HN 0.281 nan 8.240 nan 0.000 0.480 158 F N 1.280 121.334 119.950 0.174 0.000 2.458 158 F HA 0.651 5.182 4.527 0.006 0.000 0.330 158 F C 0.861 176.813 175.800 0.254 0.000 1.082 158 F CA -1.241 56.885 58.000 0.211 0.000 0.995 158 F CB 1.529 40.644 39.000 0.190 0.000 1.170 158 F HN 0.383 nan 8.300 nan 0.000 0.478 159 T N 2.365 117.207 114.554 0.481 0.000 2.823 159 T HA 0.385 4.740 4.350 0.007 0.000 0.279 159 T C -1.674 173.254 174.700 0.380 0.000 0.998 159 T CA -0.411 61.893 62.100 0.340 0.000 0.994 159 T CB 0.989 70.029 68.868 0.287 0.000 0.960 159 T HN 0.399 nan 8.240 nan 0.000 0.448 160 Y N 2.198 122.526 120.300 0.048 0.000 2.361 160 Y HA 0.533 5.087 4.550 0.007 0.000 0.337 160 Y C -0.673 175.224 175.900 -0.005 0.000 0.965 160 Y CA -1.745 56.379 58.100 0.040 0.000 1.091 160 Y CB 1.126 39.599 38.460 0.022 0.000 1.182 160 Y HN 0.791 nan 8.280 nan 0.000 0.450 161 C N 10.342 129.295 119.300 -0.578 0.000 2.223 161 C HA 0.486 4.950 4.460 0.007 0.000 0.324 161 C C -1.663 172.794 174.990 -0.888 0.000 1.196 161 C CA -2.232 56.468 59.018 -0.530 0.000 1.628 161 C CB 0.101 27.746 27.740 -0.158 0.000 2.229 161 C HN 0.838 nan 8.230 nan 0.000 0.486 162 P HA -0.040 nan 4.420 nan 0.000 0.219 162 P C 1.014 178.187 177.300 -0.210 0.000 1.150 162 P CA 1.332 64.140 63.100 -0.487 0.000 0.814 162 P CB 0.325 31.936 31.700 -0.149 0.000 0.787 163 E N -0.371 119.729 120.200 -0.167 0.000 2.072 163 E HA -0.117 4.237 4.350 0.007 0.000 0.190 163 E C 1.312 177.879 176.600 -0.056 0.000 0.982 163 E CA 1.170 57.523 56.400 -0.078 0.000 0.803 163 E CB -0.757 28.910 29.700 -0.054 0.000 0.755 163 E HN 0.217 nan 8.360 nan 0.000 0.453 164 D N -0.334 120.023 120.400 -0.072 0.000 2.350 164 D HA 0.050 4.695 4.640 0.007 0.000 0.213 164 D C -0.334 175.983 176.300 0.028 0.000 1.031 164 D CA 0.185 54.182 54.000 -0.004 0.000 0.861 164 D CB 0.212 41.009 40.800 -0.005 0.000 0.926 164 D HN -0.064 nan 8.370 nan 0.000 0.520 165 K N -0.111 120.248 120.400 -0.069 0.000 3.162 165 K HA -0.171 4.153 4.320 0.007 0.000 0.268 165 K C -0.696 175.934 176.600 0.049 0.000 1.062 165 K CA 0.372 56.663 56.287 0.006 0.000 0.769 165 K CB -1.939 30.575 32.500 0.024 0.000 1.274 165 K HN 0.282 nan 8.250 nan 0.000 0.478 166 I N 0.621 121.144 120.570 -0.078 0.000 2.377 166 I HA 0.290 4.465 4.170 0.007 0.000 0.293 166 I C -0.164 175.867 176.117 -0.142 0.000 0.987 166 I CA -1.262 59.939 61.300 -0.164 0.000 1.185 166 I CB 1.202 38.925 38.000 -0.461 0.000 1.341 166 I HN -0.005 nan 8.210 nan 0.000 0.455 167 L N 7.292 128.428 121.223 -0.145 0.000 2.265 167 L HA 0.466 4.810 4.340 0.007 0.000 0.289 167 L C -1.096 175.592 176.870 -0.303 0.000 1.033 167 L CA 0.111 54.903 54.840 -0.081 0.000 0.814 167 L CB 0.408 42.396 42.059 -0.118 0.000 1.203 167 L HN 0.263 nan 8.230 nan 0.000 0.423 168 F N 3.724 123.667 119.950 -0.012 0.000 2.377 168 F HA 0.224 4.755 4.527 0.007 0.000 0.360 168 F C 1.436 177.234 175.800 -0.004 0.000 1.147 168 F CA -0.064 57.922 58.000 -0.024 0.000 1.170 168 F CB 0.636 39.655 39.000 0.031 0.000 1.339 168 F HN 0.669 nan 8.300 nan 0.000 0.552 169 S N 1.216 116.918 115.700 0.004 0.000 2.556 169 S HA 0.035 4.509 4.470 0.007 0.000 0.216 169 S C 1.124 175.780 174.600 0.093 0.000 0.970 169 S CA 0.068 58.082 58.200 -0.311 0.000 0.912 169 S CB -0.439 62.531 63.200 -0.383 0.000 0.790 169 S HN 0.810 nan 8.310 nan 0.000 0.504 170 N N 2.104 120.916 118.700 0.186 0.000 1.188 170 N HA -0.294 4.450 4.740 0.007 0.000 0.128 170 N C -0.131 175.445 175.510 0.110 0.000 0.759 170 N CA 2.057 55.175 53.050 0.114 0.000 0.905 170 N CB -1.611 36.957 38.487 0.135 0.000 1.156 170 N HN 0.269 nan 8.380 nan 0.000 0.553 171 D N 0.805 121.289 120.400 0.140 0.000 2.182 171 D HA 0.005 4.650 4.640 0.007 0.000 0.201 171 D C 0.923 177.341 176.300 0.197 0.000 0.986 171 D CA 1.370 55.550 54.000 0.300 0.000 0.847 171 D CB -1.056 40.001 40.800 0.427 0.000 0.942 171 D HN 0.533 nan 8.370 nan 0.000 0.467 172 G N -0.629 108.344 108.800 0.288 0.000 2.321 172 G HA2 0.053 4.018 3.960 0.007 0.000 0.237 172 G HA3 0.053 4.018 3.960 0.007 0.000 0.237 172 G C 0.011 175.139 174.900 0.380 0.000 1.282 172 G CA -0.274 45.000 45.100 0.291 0.000 0.886 172 G HN 0.236 nan 8.290 nan 0.000 0.528 173 F N -0.702 119.419 119.950 0.286 0.000 2.914 173 F HA -0.209 4.323 4.527 0.009 0.000 0.304 173 F C 1.736 177.725 175.800 0.315 0.000 0.712 173 F CA 0.868 59.051 58.000 0.305 0.000 1.211 173 F CB -1.524 37.601 39.000 0.209 0.000 1.515 173 F HN 0.840 nan 8.300 nan 0.000 0.350 174 G N -0.340 108.436 108.800 -0.039 0.000 2.537 174 G HA2 0.611 4.576 3.960 0.007 0.000 0.273 174 G HA3 0.611 4.576 3.960 0.007 0.000 0.273 174 G C -0.589 174.046 174.900 -0.442 0.000 1.189 174 G CA -0.302 44.651 45.100 -0.244 0.000 0.881 174 G HN 0.163 nan 8.290 nan 0.000 0.535 175 Q N -0.563 119.123 119.800 -0.191 0.000 2.340 175 Q HA 0.293 4.638 4.340 0.007 0.000 0.276 175 Q C -1.210 174.774 176.000 -0.026 0.000 1.048 175 Q CA -0.834 54.933 55.803 -0.061 0.000 0.832 175 Q CB 1.602 30.418 28.738 0.129 0.000 1.373 175 Q HN 0.568 nan 8.270 nan 0.000 0.409 176 H N 2.289 121.437 119.070 0.131 0.000 3.157 176 H HA 0.212 4.774 4.556 0.009 0.000 0.260 176 H C -1.168 174.253 175.328 0.156 0.000 1.232 176 H CA 0.260 56.336 56.048 0.046 0.000 1.488 176 H CB -0.062 29.616 29.762 -0.141 0.000 1.548 176 H HN 0.488 nan 8.280 nan 0.000 0.487 177 Y N 1.872 122.194 120.300 0.037 0.000 2.287 177 Y HA 0.411 4.965 4.550 0.006 0.000 0.325 177 Y C -1.248 174.564 175.900 -0.146 0.000 1.139 177 Y CA -1.516 56.572 58.100 -0.020 0.000 1.167 177 Y CB 0.696 39.139 38.460 -0.027 0.000 1.158 177 Y HN 0.560 nan 8.280 nan 0.000 0.434 178 A N 4.403 127.031 122.820 -0.320 0.000 2.302 178 A HA 0.665 4.990 4.320 0.007 0.000 0.295 178 A C 0.040 177.061 177.584 -0.938 0.000 1.235 178 A CA 0.431 52.031 52.037 -0.728 0.000 0.876 178 A CB 0.334 18.895 19.000 -0.732 0.000 1.133 178 A HN 0.767 nan 8.150 nan 0.000 0.533 179 T N 0.187 114.142 114.554 -0.999 0.000 2.821 179 T HA 0.400 4.754 4.350 0.007 0.000 0.306 179 T C 0.993 175.403 174.700 -0.483 0.000 1.313 179 T CA 0.245 61.942 62.100 -0.672 0.000 1.012 179 T CB 1.085 69.483 68.868 -0.783 0.000 1.298 179 T HN 1.144 nan 8.240 nan 0.000 0.502 180 S N 1.425 117.037 115.700 -0.147 0.000 2.562 180 S HA 0.237 4.711 4.470 0.007 0.000 0.221 180 S C 0.749 175.194 174.600 -0.258 0.000 0.975 180 S CA -0.133 57.980 58.200 -0.145 0.000 0.918 180 S CB -0.195 63.023 63.200 0.029 0.000 0.772 180 S HN 0.566 nan 8.310 nan 0.000 0.531 181 R N 1.586 121.936 120.500 -0.249 0.000 2.441 181 R HA 0.450 4.794 4.340 0.007 0.000 0.284 181 R C 1.119 177.203 176.300 -0.361 0.000 1.070 181 R CA -0.368 55.602 56.100 -0.218 0.000 1.047 181 R CB 0.371 30.607 30.300 -0.107 0.000 1.016 181 R HN 0.093 nan 8.270 nan 0.000 0.477 182 R N 1.153 121.420 120.500 -0.390 0.000 2.265 182 R HA 0.115 4.460 4.340 0.007 0.000 0.194 182 R C -0.323 175.586 176.300 -0.653 0.000 0.931 182 R CA 0.365 56.090 56.100 -0.624 0.000 1.032 182 R CB 0.290 30.131 30.300 -0.765 0.000 0.980 182 R HN 0.521 nan 8.270 nan 0.000 0.497 183 W N -0.570 120.610 121.300 -0.201 0.000 2.666 183 W HA 0.485 5.149 4.660 0.008 0.000 0.334 183 W C 1.154 177.528 176.519 -0.242 0.000 1.051 183 W CA -0.751 56.470 57.345 -0.207 0.000 1.224 183 W CB 1.294 30.675 29.460 -0.131 0.000 1.405 183 W HN -0.083 nan 8.180 nan 0.000 0.513 184 A N 1.479 124.222 122.820 -0.129 0.000 1.903 184 A HA -0.304 4.020 4.320 0.007 0.000 0.219 184 A C 1.801 179.359 177.584 -0.043 0.000 1.191 184 A CA 2.366 54.243 52.037 -0.265 0.000 0.638 184 A CB -0.809 17.794 19.000 -0.662 0.000 0.823 184 A HN 0.794 nan 8.150 nan 0.000 0.451 185 D N -0.433 119.980 120.400 0.023 0.000 2.310 185 D HA -0.168 4.477 4.640 0.007 0.000 0.212 185 D C 1.205 177.526 176.300 0.035 0.000 0.965 185 D CA 1.301 55.317 54.000 0.026 0.000 0.879 185 D CB -0.472 40.325 40.800 -0.005 0.000 0.921 185 D HN 0.698 nan 8.370 nan 0.000 0.510 186 E N -0.235 120.004 120.200 0.064 0.000 2.481 186 E HA 0.053 4.408 4.350 0.007 0.000 0.195 186 E C 0.616 177.251 176.600 0.059 0.000 1.047 186 E CA -0.072 56.364 56.400 0.060 0.000 0.867 186 E CB 0.364 30.114 29.700 0.083 0.000 0.858 186 E HN 0.332 nan 8.360 nan 0.000 0.513 187 C N 0.680 120.022 119.300 0.070 0.000 2.604 187 C HA 0.270 4.734 4.460 0.007 0.000 0.416 187 C C 0.202 175.245 174.990 0.089 0.000 1.566 187 C CA -1.078 58.006 59.018 0.110 0.000 1.812 187 C CB 0.674 28.527 27.740 0.188 0.000 2.028 187 C HN 0.216 nan 8.230 nan 0.000 0.489 188 D N 1.537 122.002 120.400 0.109 0.000 2.344 188 D HA 0.147 4.791 4.640 0.007 0.000 0.253 188 D C 1.113 177.473 176.300 0.100 0.000 1.255 188 D CA 0.254 54.308 54.000 0.091 0.000 0.894 188 D CB 1.059 41.909 40.800 0.083 0.000 1.067 188 D HN 0.248 nan 8.370 nan 0.000 0.492 189 V N 2.994 122.954 119.914 0.077 0.000 2.380 189 V HA -0.309 3.816 4.120 0.007 0.000 0.251 189 V C 2.518 178.672 176.094 0.101 0.000 1.063 189 V CA 2.316 64.665 62.300 0.082 0.000 1.055 189 V CB -0.544 31.332 31.823 0.087 0.000 0.657 189 V HN 0.602 nan 8.190 nan 0.000 0.455 190 S N -0.414 115.347 115.700 0.101 0.000 2.399 190 S HA -0.306 4.168 4.470 0.007 0.000 0.231 190 S C 1.947 176.636 174.600 0.148 0.000 1.022 190 S CA 1.786 60.054 58.200 0.114 0.000 0.983 190 S CB -0.660 62.598 63.200 0.097 0.000 0.803 190 S HN 0.754 nan 8.310 nan 0.000 0.480 191 H N 1.620 120.702 119.070 0.020 0.000 2.357 191 H HA 0.091 4.651 4.556 0.006 0.000 0.301 191 H C 1.892 177.197 175.328 -0.040 0.000 1.082 191 H CA 1.768 57.800 56.048 -0.028 0.000 1.342 191 H CB -0.655 29.047 29.762 -0.100 0.000 1.389 191 H HN 0.244 nan 8.280 nan 0.000 0.511 192 V N 0.432 120.269 119.914 -0.128 0.000 2.343 192 V HA -0.283 3.842 4.120 0.007 0.000 0.247 192 V C 2.532 178.668 176.094 0.071 0.000 1.051 192 V CA 1.828 64.040 62.300 -0.147 0.000 1.036 192 V CB -0.528 31.242 31.823 -0.088 0.000 0.654 192 V HN 0.437 nan 8.190 nan 0.000 0.451 193 M N -0.464 119.220 119.600 0.140 0.000 2.159 193 M HA -0.173 4.311 4.480 0.007 0.000 0.263 193 M C 2.195 178.599 176.300 0.172 0.000 1.063 193 M CA 2.054 57.450 55.300 0.161 0.000 1.110 193 M CB -1.433 31.224 32.600 0.095 0.000 1.374 193 M HN 0.589 nan 8.290 nan 0.000 0.411 194 H N 0.810 119.900 119.070 0.033 0.000 2.289 194 H HA -0.115 4.444 4.556 0.006 0.000 0.296 194 H C 1.925 177.242 175.328 -0.020 0.000 1.091 194 H CA 2.140 58.192 56.048 0.006 0.000 1.274 194 H CB -0.189 29.571 29.762 -0.004 0.000 1.364 194 H HN 0.309 nan 8.280 nan 0.000 0.490 195 L N -0.890 120.280 121.223 -0.088 0.000 2.141 195 L HA -0.101 4.243 4.340 0.007 0.000 0.209 195 L C 2.281 179.179 176.870 0.048 0.000 1.094 195 L CA 0.987 55.785 54.840 -0.070 0.000 0.763 195 L CB -0.493 41.495 42.059 -0.118 0.000 0.908 195 L HN 0.298 nan 8.230 nan 0.000 0.437 196 F N 1.245 121.167 119.950 -0.047 0.000 2.134 196 F HA -0.230 4.303 4.527 0.009 0.000 0.299 196 F C 2.439 178.163 175.800 -0.126 0.000 1.097 196 F CA 1.659 59.646 58.000 -0.022 0.000 1.264 196 F CB -0.070 38.959 39.000 0.049 0.000 1.001 196 F HN -0.138 nan 8.300 nan 0.000 0.479 197 K N 0.022 120.429 120.400 0.013 0.000 2.097 197 K HA -0.207 4.117 4.320 0.007 0.000 0.205 197 K C 2.129 178.415 176.600 -0.524 0.000 1.050 197 K CA 1.566 57.661 56.287 -0.319 0.000 0.938 197 K CB -0.353 32.048 32.500 -0.164 0.000 0.718 197 K HN 0.397 nan 8.250 nan 0.000 0.442 198 E N 0.189 120.181 120.200 -0.346 0.000 2.058 198 E HA -0.242 4.113 4.350 0.007 0.000 0.194 198 E C 1.903 178.439 176.600 -0.107 0.000 0.997 198 E CA 1.182 57.425 56.400 -0.263 0.000 0.801 198 E CB -0.106 29.502 29.700 -0.154 0.000 0.746 198 E HN 0.280 nan 8.360 nan 0.000 0.450 199 Y N 1.445 121.662 120.300 -0.137 0.000 2.097 199 Y HA -0.261 4.296 4.550 0.013 0.000 0.282 199 Y C 2.441 178.156 175.900 -0.308 0.000 1.152 199 Y CA 2.321 60.337 58.100 -0.141 0.000 1.136 199 Y CB -0.683 37.612 38.460 -0.275 0.000 0.975 199 Y HN 0.033 nan 8.280 nan 0.000 0.498 200 T N 0.604 114.969 114.554 -0.315 0.000 2.635 200 T HA -0.301 4.054 4.350 0.007 0.000 0.267 200 T C 2.100 176.390 174.700 -0.683 0.000 1.040 200 T CA 1.845 63.582 62.100 -0.605 0.000 1.156 200 T CB -0.967 67.380 68.868 -0.868 0.000 0.863 200 T HN 0.501 nan 8.240 nan 0.000 0.430 201 A N 2.065 124.443 122.820 -0.737 0.000 1.902 201 A HA -0.137 4.187 4.320 0.007 0.000 0.217 201 A C 2.301 179.711 177.584 -0.290 0.000 1.181 201 A CA 1.498 53.239 52.037 -0.492 0.000 0.623 201 A CB -0.530 18.199 19.000 -0.452 0.000 0.818 201 A HN 0.465 nan 8.150 nan 0.000 0.443 202 N N -1.048 117.505 118.700 -0.244 0.000 2.333 202 N HA 0.069 4.813 4.740 0.007 0.000 0.178 202 N C 1.415 176.851 175.510 -0.124 0.000 1.018 202 N CA 1.321 54.299 53.050 -0.120 0.000 0.882 202 N CB 0.093 38.606 38.487 0.044 0.000 0.984 202 N HN 0.511 nan 8.380 nan 0.000 0.434 203 I N -0.223 120.196 120.570 -0.252 0.000 3.718 203 I HA 0.058 4.232 4.170 0.007 0.000 0.297 203 I C 1.491 177.555 176.117 -0.089 0.000 1.220 203 I CA 0.345 61.477 61.300 -0.281 0.000 1.381 203 I CB 0.416 38.012 38.000 -0.674 0.000 1.238 203 I HN -0.104 nan 8.210 nan 0.000 0.448 204 L N 0.237 121.396 121.223 -0.105 0.000 2.640 204 L HA 0.311 4.656 4.340 0.007 0.000 0.230 204 L C 2.314 179.279 176.870 0.158 0.000 1.123 204 L CA 0.272 55.181 54.840 0.115 0.000 0.900 204 L CB -0.349 41.660 42.059 -0.083 0.000 1.146 204 L HN 0.244 nan 8.230 nan 0.000 0.484 205 G N 2.074 110.855 108.800 -0.032 0.000 2.503 205 G HA2 -0.274 3.691 3.960 0.007 0.000 0.221 205 G HA3 -0.274 3.691 3.960 0.007 0.000 0.221 205 G C 1.431 176.451 174.900 0.200 0.000 1.131 205 G CA 1.208 46.375 45.100 0.112 0.000 0.756 205 G HN 0.511 nan 8.290 nan 0.000 0.572 206 L N -3.537 117.579 121.223 -0.179 0.000 2.611 206 L HA 0.542 4.886 4.340 0.007 0.000 0.229 206 L C 0.676 177.294 176.870 -0.420 0.000 1.137 206 L CA -0.095 54.520 54.840 -0.375 0.000 0.901 206 L CB 0.065 41.763 42.059 -0.602 0.000 1.098 206 L HN -0.047 nan 8.230 nan 0.000 0.456 207 F N 0.319 120.391 119.950 0.204 0.000 2.855 207 F HA 0.296 4.828 4.527 0.008 0.000 0.317 207 F C 2.055 177.856 175.800 0.002 0.000 1.169 207 F CA -0.441 57.636 58.000 0.129 0.000 1.299 207 F CB -0.215 38.887 39.000 0.169 0.000 0.962 207 F HN 0.166 nan 8.300 nan 0.000 0.506 208 S N -0.023 115.602 115.700 -0.126 0.000 2.383 208 S HA -0.225 4.249 4.470 0.007 0.000 0.229 208 S C 2.355 176.759 174.600 -0.328 0.000 1.030 208 S CA 1.068 58.861 58.200 -0.679 0.000 1.002 208 S CB -0.510 62.173 63.200 -0.862 0.000 0.829 208 S HN 0.315 nan 8.310 nan 0.000 0.467 209 A N 1.590 124.329 122.820 -0.135 0.000 1.902 209 A HA -0.088 4.236 4.320 0.007 0.000 0.217 209 A C 2.303 179.860 177.584 -0.046 0.000 1.181 209 A CA 1.633 53.623 52.037 -0.078 0.000 0.623 209 A CB -0.838 18.146 19.000 -0.027 0.000 0.818 209 A HN 0.519 nan 8.150 nan 0.000 0.443 210 Q N -1.544 118.263 119.800 0.012 0.000 2.119 210 Q HA -0.104 4.240 4.340 0.007 0.000 0.201 210 Q C 2.008 177.989 176.000 -0.032 0.000 0.972 210 Q CA 1.727 57.526 55.803 -0.007 0.000 0.847 210 Q CB -0.444 28.291 28.738 -0.004 0.000 0.903 210 Q HN 0.669 nan 8.270 nan 0.000 0.433 211 M N 0.308 119.890 119.600 -0.030 0.000 2.132 211 M HA -0.112 4.372 4.480 0.007 0.000 0.263 211 M C 1.605 177.876 176.300 -0.047 0.000 1.065 211 M CA 1.652 56.926 55.300 -0.043 0.000 1.122 211 M CB -0.005 32.569 32.600 -0.043 0.000 1.365 211 M HN -0.013 nan 8.290 nan 0.000 0.411 212 R N -0.127 120.320 120.500 -0.089 0.000 2.083 212 R HA -0.175 4.170 4.340 0.007 0.000 0.237 212 R C 2.230 178.517 176.300 -0.021 0.000 1.137 212 R CA 1.920 57.986 56.100 -0.056 0.000 0.951 212 R CB -0.467 29.786 30.300 -0.080 0.000 0.851 212 R HN 0.448 nan 8.270 nan 0.000 0.434 213 K N 0.193 120.575 120.400 -0.030 0.000 2.026 213 K HA -0.111 4.213 4.320 0.007 0.000 0.208 213 K C 2.174 178.768 176.600 -0.011 0.000 1.048 213 K CA 1.501 57.774 56.287 -0.023 0.000 0.929 213 K CB -0.166 32.312 32.500 -0.037 0.000 0.713 213 K HN 0.155 nan 8.250 nan 0.000 0.439 214 A N 1.230 124.044 122.820 -0.010 0.000 1.930 214 A HA -0.085 4.240 4.320 0.007 0.000 0.217 214 A C 2.100 179.767 177.584 0.138 0.000 1.175 214 A CA 1.097 53.152 52.037 0.030 0.000 0.627 214 A CB -0.522 18.477 19.000 -0.000 0.000 0.815 214 A HN 0.145 nan 8.150 nan 0.000 0.443 215 L N -0.762 120.537 121.223 0.128 0.000 2.093 215 L HA -0.142 4.203 4.340 0.007 0.000 0.208 215 L C 3.171 180.094 176.870 0.090 0.000 1.085 215 L CA 1.394 56.325 54.840 0.152 0.000 0.755 215 L CB -0.858 41.286 42.059 0.143 0.000 0.904 215 L HN 0.619 nan 8.230 nan 0.000 0.435 216 E N 0.257 120.487 120.200 0.050 0.000 2.058 216 E HA -0.201 4.153 4.350 0.007 0.000 0.194 216 E C 2.175 178.787 176.600 0.020 0.000 0.997 216 E CA 2.055 58.471 56.400 0.026 0.000 0.801 216 E CB -1.170 28.536 29.700 0.009 0.000 0.746 216 E HN 0.281 nan 8.360 nan 0.000 0.450 217 V N 1.110 121.038 119.914 0.024 0.000 2.332 217 V HA -0.164 3.961 4.120 0.007 0.000 0.248 217 V C 2.962 179.051 176.094 -0.007 0.000 1.055 217 V CA 1.963 64.268 62.300 0.010 0.000 1.038 217 V CB -0.962 30.870 31.823 0.015 0.000 0.651 217 V HN 0.690 nan 8.190 nan 0.000 0.450 218 A N 0.801 123.645 122.820 0.040 0.000 1.972 218 A HA -0.203 4.122 4.320 0.007 0.000 0.219 218 A C 2.456 180.017 177.584 -0.039 0.000 1.169 218 A CA 2.100 54.138 52.037 0.002 0.000 0.635 218 A CB -0.719 18.348 19.000 0.112 0.000 0.810 218 A HN 0.716 nan 8.150 nan 0.000 0.446 219 S N -0.445 115.254 115.700 -0.002 0.000 2.555 219 S HA -0.087 4.388 4.470 0.007 0.000 0.230 219 S C 1.515 176.097 174.600 -0.029 0.000 0.978 219 S CA 1.531 59.726 58.200 -0.009 0.000 0.934 219 S CB -0.959 62.247 63.200 0.011 0.000 0.766 219 S HN 0.781 nan 8.310 nan 0.000 0.533 220 T N -0.633 113.893 114.554 -0.047 0.000 3.086 220 T HA 0.399 4.753 4.350 0.007 0.000 0.250 220 T C 0.484 175.143 174.700 -0.069 0.000 1.074 220 T CA 0.209 62.282 62.100 -0.045 0.000 0.988 220 T CB -0.316 68.531 68.868 -0.034 0.000 0.988 220 T HN 0.578 nan 8.240 nan 0.000 0.530 221 V N -2.274 117.562 119.914 -0.129 0.000 3.141 221 V HA 0.696 4.820 4.120 0.007 0.000 0.312 221 V C -1.328 174.698 176.094 -0.115 0.000 1.157 221 V CA -1.519 60.679 62.300 -0.169 0.000 1.041 221 V CB 2.201 33.709 31.823 -0.524 0.000 1.071 221 V HN 0.189 nan 8.190 nan 0.000 0.441 222 E N 1.570 121.773 120.200 0.004 0.000 2.174 222 E HA 0.655 5.010 4.350 0.007 0.000 0.282 222 E C -1.211 175.444 176.600 0.092 0.000 0.992 222 E CA -0.355 56.064 56.400 0.031 0.000 0.803 222 E CB 2.003 31.729 29.700 0.043 0.000 1.090 222 E HN 0.621 nan 8.360 nan 0.000 0.396 223 I N 3.296 123.864 120.570 -0.003 0.000 2.439 223 I HA 0.175 4.350 4.170 0.007 0.000 0.285 223 I C 0.752 176.788 176.117 -0.135 0.000 1.021 223 I CA -0.388 60.903 61.300 -0.014 0.000 1.091 223 I CB 1.455 39.413 38.000 -0.071 0.000 1.242 223 I HN 0.396 nan 8.210 nan 0.000 0.439 224 K N 4.456 124.716 120.400 -0.234 0.000 2.334 224 K HA 0.191 4.515 4.320 0.007 0.000 0.195 224 K C -0.777 175.360 176.600 -0.771 0.000 1.045 224 K CA 0.665 56.616 56.287 -0.560 0.000 1.004 224 K CB 0.530 32.531 32.500 -0.833 0.000 0.837 224 K HN 0.383 nan 8.250 nan 0.000 0.510 225 Y N 0.169 120.436 120.300 -0.055 0.000 2.457 225 Y HA 0.414 4.968 4.550 0.007 0.000 0.343 225 Y C -0.439 175.396 175.900 -0.110 0.000 0.994 225 Y CA -0.986 57.105 58.100 -0.015 0.000 1.031 225 Y CB 1.432 39.907 38.460 0.024 0.000 1.246 225 Y HN -0.189 nan 8.280 nan 0.000 0.449 226 I N 4.905 125.524 120.570 0.082 0.000 2.354 226 I HA 0.319 4.493 4.170 0.007 0.000 0.286 226 I C -0.937 175.167 176.117 -0.021 0.000 1.007 226 I CA -0.488 60.744 61.300 -0.114 0.000 1.167 226 I CB 0.939 38.701 38.000 -0.398 0.000 1.320 226 I HN 0.405 nan 8.210 nan 0.000 0.458 227 L N 5.622 126.705 121.223 -0.234 0.000 2.259 227 L HA 0.368 4.712 4.340 0.007 0.000 0.288 227 L C 0.491 177.359 176.870 -0.004 0.000 1.051 227 L CA -0.045 54.627 54.840 -0.279 0.000 0.824 227 L CB 1.201 42.745 42.059 -0.857 0.000 1.206 227 L HN 0.570 nan 8.230 nan 0.000 0.429 228 S N 1.960 117.766 115.700 0.177 0.000 2.672 228 S HA 0.539 5.014 4.470 0.007 0.000 0.276 228 S C 0.961 175.744 174.600 0.306 0.000 1.207 228 S CA 0.096 58.449 58.200 0.255 0.000 1.002 228 S CB 1.760 65.149 63.200 0.315 0.000 0.998 228 S HN 0.677 nan 8.310 nan 0.000 0.542 229 A N 2.030 124.966 122.820 0.194 0.000 2.275 229 A HA 0.269 4.593 4.320 0.007 0.000 0.212 229 A C 0.305 177.845 177.584 -0.073 0.000 1.201 229 A CA 0.307 52.388 52.037 0.074 0.000 0.843 229 A CB -0.209 18.697 19.000 -0.155 0.000 0.873 229 A HN 0.811 nan 8.150 nan 0.000 0.492 230 H N -1.235 117.953 119.070 0.196 0.000 2.667 230 H HA 0.472 5.034 4.556 0.010 0.000 0.353 230 H C 0.878 176.222 175.328 0.027 0.000 1.072 230 H CA 0.115 56.226 56.048 0.106 0.000 1.214 230 H CB 1.312 31.090 29.762 0.026 0.000 1.600 230 H HN 0.523 nan 8.280 nan 0.000 0.527 231 G N 1.606 110.466 108.800 0.101 0.000 2.512 231 G HA2 -0.252 3.713 3.960 0.007 0.000 0.254 231 G HA3 -0.252 3.713 3.960 0.007 0.000 0.254 231 G C -0.050 174.803 174.900 -0.078 0.000 1.199 231 G CA 0.052 45.162 45.100 0.016 0.000 0.941 231 G HN 0.803 nan 8.290 nan 0.000 0.569 232 V N -2.041 117.803 119.914 -0.116 0.000 2.997 232 V HA 0.869 4.994 4.120 0.007 0.000 0.311 232 V C 0.678 176.541 176.094 -0.385 0.000 1.066 232 V CA 0.486 62.617 62.300 -0.282 0.000 1.039 232 V CB 1.353 33.003 31.823 -0.288 0.000 1.081 232 V HN 1.406 nan 8.190 nan 0.000 0.467 233 S N 0.527 115.953 115.700 -0.458 0.000 2.747 233 S HA 0.737 5.211 4.470 0.007 0.000 0.300 233 S C -1.312 173.114 174.600 -0.290 0.000 1.121 233 S CA -0.356 57.623 58.200 -0.369 0.000 0.995 233 S CB 1.327 64.254 63.200 -0.455 0.000 1.113 233 S HN 0.799 nan 8.310 nan 0.000 0.547 234 W N 1.614 123.072 121.300 0.263 0.000 2.785 234 W HA 0.662 5.325 4.660 0.005 0.000 0.333 234 W C 0.304 177.006 176.519 0.305 0.000 1.062 234 W CA -0.777 56.709 57.345 0.235 0.000 1.233 234 W CB 1.039 30.500 29.460 0.002 0.000 1.413 234 W HN 0.632 nan 8.180 nan 0.000 0.489 235 R N 1.118 121.828 120.500 0.350 0.000 2.870 235 R HA 0.851 5.196 4.340 0.007 0.000 0.262 235 R C 0.771 177.067 176.300 -0.007 0.000 1.112 235 R CA -0.301 55.845 56.100 0.076 0.000 0.976 235 R CB 0.287 30.519 30.300 -0.113 0.000 1.261 235 R HN 0.760 nan 8.270 nan 0.000 0.453 236 G N 1.076 109.805 108.800 -0.118 0.000 2.627 236 G HA2 -0.410 3.554 3.960 0.007 0.000 0.400 236 G HA3 -0.410 3.554 3.960 0.007 0.000 0.400 236 G C 0.267 175.146 174.900 -0.035 0.000 1.334 236 G CA 1.221 46.263 45.100 -0.096 0.000 0.960 236 G HN 0.763 nan 8.290 nan 0.000 0.533 237 D N 0.401 120.789 120.400 -0.021 0.000 2.117 237 D HA 0.086 4.731 4.640 0.007 0.000 0.198 237 D C 2.859 179.178 176.300 0.032 0.000 0.982 237 D CA 2.032 56.029 54.000 -0.005 0.000 0.828 237 D CB -0.868 39.929 40.800 -0.005 0.000 0.967 237 D HN 0.654 nan 8.370 nan 0.000 0.464 238 A N 0.913 123.789 122.820 0.094 0.000 1.940 238 A HA -0.206 4.118 4.320 0.007 0.000 0.219 238 A C 2.191 179.919 177.584 0.240 0.000 1.176 238 A CA 1.715 53.882 52.037 0.217 0.000 0.631 238 A CB -0.675 18.509 19.000 0.306 0.000 0.814 238 A HN 0.266 nan 8.150 nan 0.000 0.446 239 M N -0.281 119.446 119.600 0.212 0.000 2.108 239 M HA -0.121 4.364 4.480 0.007 0.000 0.261 239 M C 2.084 178.298 176.300 -0.144 0.000 1.066 239 M CA 1.956 57.276 55.300 0.032 0.000 1.107 239 M CB -0.514 32.111 32.600 0.043 0.000 1.356 239 M HN 0.411 nan 8.290 nan 0.000 0.406 240 G N 0.821 109.575 108.800 -0.077 0.000 2.469 240 G HA2 -0.227 3.738 3.960 0.007 0.000 0.219 240 G HA3 -0.227 3.738 3.960 0.007 0.000 0.219 240 G C 1.410 176.248 174.900 -0.103 0.000 1.150 240 G CA 1.078 46.132 45.100 -0.077 0.000 0.763 240 G HN 0.488 nan 8.290 nan 0.000 0.561 241 L N 0.538 121.690 121.223 -0.120 0.000 2.046 241 L HA -0.069 4.275 4.340 0.007 0.000 0.208 241 L C 3.426 180.091 176.870 -0.341 0.000 1.077 241 L CA 1.086 55.831 54.840 -0.157 0.000 0.747 241 L CB -0.527 41.475 42.059 -0.095 0.000 0.896 241 L HN 0.320 nan 8.230 nan 0.000 0.432 242 A N 0.489 122.921 122.820 -0.646 0.000 1.873 242 A HA -0.165 4.159 4.320 0.007 0.000 0.215 242 A C 2.220 179.505 177.584 -0.497 0.000 1.186 242 A CA 1.456 52.791 52.037 -1.169 0.000 0.616 242 A CB -0.667 17.124 19.000 -2.016 0.000 0.823 242 A HN 0.319 nan 8.150 nan 0.000 0.442 243 I N -0.079 120.402 120.570 -0.149 0.000 2.163 243 I HA -0.329 3.845 4.170 0.007 0.000 0.243 243 I C 2.966 179.151 176.117 0.112 0.000 1.085 243 I CA 1.216 62.602 61.300 0.144 0.000 1.347 243 I CB -0.352 37.711 38.000 0.104 0.000 1.044 243 I HN 0.368 nan 8.210 nan 0.000 0.408 244 A N 0.241 123.074 122.820 0.021 0.000 1.933 244 A HA -0.263 4.062 4.320 0.007 0.000 0.218 244 A C 2.204 179.859 177.584 0.118 0.000 1.175 244 A CA 2.051 54.124 52.037 0.060 0.000 0.628 244 A CB -0.520 18.493 19.000 0.022 0.000 0.814 244 A HN 0.432 nan 8.150 nan 0.000 0.444 245 E N -0.841 119.410 120.200 0.085 0.000 2.051 245 E HA -0.184 4.170 4.350 0.007 0.000 0.192 245 E C 1.755 178.603 176.600 0.413 0.000 0.991 245 E CA 1.455 57.984 56.400 0.214 0.000 0.799 245 E CB -0.513 29.286 29.700 0.166 0.000 0.748 245 E HN 0.588 nan 8.360 nan 0.000 0.449 246 Y N 0.956 121.436 120.300 0.300 0.000 2.165 246 Y HA -0.165 4.389 4.550 0.006 0.000 0.286 246 Y C 2.220 178.291 175.900 0.285 0.000 1.155 246 Y CA 1.599 59.895 58.100 0.327 0.000 1.164 246 Y CB -1.098 37.454 38.460 0.154 0.000 0.978 246 Y HN 0.259 nan 8.280 nan 0.000 0.513 247 D N -0.592 120.020 120.400 0.353 0.000 2.084 247 D HA -0.143 4.502 4.640 0.007 0.000 0.194 247 D C 2.286 178.685 176.300 0.165 0.000 0.990 247 D CA 1.464 55.587 54.000 0.205 0.000 0.826 247 D CB 0.013 40.903 40.800 0.150 0.000 0.971 247 D HN 0.133 nan 8.370 nan 0.000 0.453 248 R N -0.809 119.811 120.500 0.201 0.000 2.080 248 R HA -0.148 4.196 4.340 0.007 0.000 0.236 248 R C 2.254 178.691 176.300 0.227 0.000 1.137 248 R CA 1.542 57.757 56.100 0.191 0.000 0.943 248 R CB -0.722 29.705 30.300 0.213 0.000 0.846 248 R HN 0.383 nan 8.270 nan 0.000 0.431 249 W N 2.123 123.493 121.300 0.115 0.000 2.318 249 W HA -0.251 4.414 4.660 0.009 0.000 0.313 249 W C 2.374 178.849 176.519 -0.073 0.000 1.221 249 W CA 2.014 59.287 57.345 -0.119 0.000 1.266 249 W CB -0.601 28.815 29.460 -0.074 0.000 1.150 249 W HN 0.113 nan 8.180 nan 0.000 0.496 250 S N 0.036 115.518 115.700 -0.363 0.000 2.442 250 S HA -0.186 4.288 4.470 0.007 0.000 0.236 250 S C 1.489 175.858 174.600 -0.385 0.000 1.007 250 S CA 1.527 59.357 58.200 -0.616 0.000 0.965 250 S CB -0.511 62.529 63.200 -0.267 0.000 0.773 250 S HN 0.465 nan 8.310 nan 0.000 0.504 251 K N 0.587 120.873 120.400 -0.190 0.000 2.372 251 K HA 0.361 4.686 4.320 0.007 0.000 0.200 251 K C 0.990 177.554 176.600 -0.059 0.000 1.022 251 K CA 0.278 56.503 56.287 -0.102 0.000 1.125 251 K CB 0.172 32.649 32.500 -0.038 0.000 0.855 251 K HN 0.440 nan 8.250 nan 0.000 0.524 252 G N 2.269 111.044 108.800 -0.043 0.000 2.249 252 G HA2 -0.318 3.646 3.960 0.007 0.000 0.273 252 G HA3 -0.318 3.646 3.960 0.007 0.000 0.273 252 G C 0.226 175.211 174.900 0.142 0.000 1.036 252 G CA 0.284 45.460 45.100 0.128 0.000 0.824 252 G HN 0.465 nan 8.290 nan 0.000 0.504 253 Q N -0.314 119.592 119.800 0.177 0.000 2.188 253 Q HA 0.146 4.490 4.340 0.007 0.000 0.212 253 Q C 1.532 177.605 176.000 0.122 0.000 0.846 253 Q CA 0.164 56.019 55.803 0.085 0.000 0.989 253 Q CB 0.226 28.997 28.738 0.054 0.000 1.114 253 Q HN 0.892 nan 8.270 nan 0.000 0.488 254 H N -2.400 116.697 119.070 0.045 0.000 2.529 254 H HA 0.208 4.767 4.556 0.006 0.000 0.277 254 H C 0.119 175.441 175.328 -0.010 0.000 1.004 254 H CA -0.581 55.492 56.048 0.042 0.000 1.167 254 H CB -0.484 29.305 29.762 0.045 0.000 1.445 254 H HN 0.087 nan 8.280 nan 0.000 0.554 255 C N 2.251 121.341 119.300 -0.349 0.000 2.443 255 C HA 0.378 4.843 4.460 0.007 0.000 0.369 255 C C 0.505 175.464 174.990 -0.053 0.000 1.241 255 C CA -0.585 58.286 59.018 -0.245 0.000 2.413 255 C CB 1.606 29.264 27.740 -0.137 0.000 2.451 255 C HN 0.511 nan 8.230 nan 0.000 0.595 256 Q N 0.335 120.130 119.800 -0.009 0.000 2.378 256 Q HA 0.319 4.664 4.340 0.007 0.000 0.276 256 Q C -0.805 175.216 176.000 0.035 0.000 1.083 256 Q CA -0.670 55.150 55.803 0.029 0.000 0.856 256 Q CB 1.126 29.896 28.738 0.054 0.000 1.383 256 Q HN 0.569 nan 8.270 nan 0.000 0.458 257 K N 1.635 122.054 120.400 0.032 0.000 2.083 257 K HA 0.119 4.444 4.320 0.007 0.000 0.246 257 K C -0.100 176.513 176.600 0.022 0.000 1.160 257 K CA 0.247 56.549 56.287 0.025 0.000 1.060 257 K CB -0.004 32.506 32.500 0.016 0.000 1.417 257 K HN 0.281 nan 8.250 nan 0.000 0.329 258 K N 1.241 121.655 120.400 0.023 0.000 2.543 258 K HA 0.280 4.605 4.320 0.007 0.000 0.255 258 K C -1.577 175.031 176.600 0.013 0.000 0.934 258 K CA -0.682 55.620 56.287 0.026 0.000 0.810 258 K CB 1.764 34.297 32.500 0.055 0.000 1.315 258 K HN 0.040 nan 8.250 nan 0.000 0.433 259 V N 2.705 122.619 119.914 0.001 0.000 2.495 259 V HA 0.442 4.567 4.120 0.007 0.000 0.298 259 V C -0.573 175.515 176.094 -0.010 0.000 1.031 259 V CA -0.595 61.702 62.300 -0.004 0.000 0.871 259 V CB 1.875 33.686 31.823 -0.020 0.000 0.988 259 V HN 0.854 nan 8.190 nan 0.000 0.432 260 T N 4.157 118.707 114.554 -0.007 0.000 2.807 260 T HA 0.620 4.974 4.350 0.007 0.000 0.279 260 T C -0.484 174.168 174.700 -0.080 0.000 0.993 260 T CA -0.395 61.677 62.100 -0.045 0.000 0.970 260 T CB 1.721 70.579 68.868 -0.018 0.000 0.950 260 T HN 0.349 nan 8.240 nan 0.000 0.441 261 V N 3.800 123.657 119.914 -0.096 0.000 2.417 261 V HA 0.540 4.664 4.120 0.007 0.000 0.291 261 V C -0.311 175.657 176.094 -0.211 0.000 1.024 261 V CA -0.716 61.526 62.300 -0.096 0.000 0.861 261 V CB 1.776 33.630 31.823 0.051 0.000 0.985 261 V HN 0.689 nan 8.190 nan 0.000 0.436 262 V N 6.753 126.410 119.914 -0.428 0.000 2.495 262 V HA 0.725 4.850 4.120 0.007 0.000 0.298 262 V C -0.305 175.615 176.094 -0.290 0.000 1.031 262 V CA -0.399 61.633 62.300 -0.446 0.000 0.871 262 V CB 1.535 32.815 31.823 -0.905 0.000 0.988 262 V HN 0.841 nan 8.190 nan 0.000 0.432 263 L N 1.509 122.655 121.223 -0.128 0.000 2.720 263 L HA 0.903 5.248 4.340 0.007 0.000 0.261 263 L C -1.698 175.162 176.870 -0.016 0.000 1.046 263 L CA -0.602 54.192 54.840 -0.077 0.000 0.886 263 L CB 2.480 44.495 42.059 -0.074 0.000 1.493 263 L HN 0.458 nan 8.230 nan 0.000 0.407 264 D N -0.215 120.180 120.400 -0.007 0.000 2.531 264 D HA 0.805 5.450 4.640 0.007 0.000 0.244 264 D C -1.657 174.663 176.300 0.032 0.000 1.090 264 D CA -0.001 54.007 54.000 0.014 0.000 0.989 264 D CB 2.785 43.587 40.800 0.003 0.000 1.433 264 D HN 0.775 nan 8.370 nan 0.000 0.492 265 S N 0.169 115.892 115.700 0.039 0.000 2.552 265 S HA 0.395 4.869 4.470 0.007 0.000 0.272 265 S C 0.020 174.635 174.600 0.025 0.000 1.150 265 S CA -0.411 57.830 58.200 0.069 0.000 0.849 265 S CB 1.219 64.502 63.200 0.139 0.000 1.113 265 S HN 0.459 nan 8.310 nan 0.000 0.458 266 M N 1.592 121.215 119.600 0.038 0.000 2.800 266 M HA 0.275 4.760 4.480 0.007 0.000 0.257 266 M C 0.170 176.331 176.300 -0.231 0.000 1.309 266 M CA 0.749 56.002 55.300 -0.079 0.000 1.202 266 M CB 0.262 32.858 32.600 -0.008 0.000 1.273 266 M HN 0.770 nan 8.290 nan 0.000 0.528 267 Y N -0.387 119.967 120.300 0.091 0.000 2.588 267 Y HA 0.394 4.952 4.550 0.013 0.000 0.247 267 Y C 1.316 177.299 175.900 0.138 0.000 1.157 267 Y CA 0.300 58.462 58.100 0.103 0.000 1.215 267 Y CB 1.005 39.533 38.460 0.114 0.000 1.245 267 Y HN 0.401 nan 8.280 nan 0.000 0.534 268 G N -0.229 108.723 108.800 0.253 0.000 2.195 268 G HA2 -0.389 3.576 3.960 0.007 0.000 0.246 268 G HA3 -0.389 3.576 3.960 0.007 0.000 0.246 268 G C 1.258 176.382 174.900 0.374 0.000 0.984 268 G CA 0.846 46.101 45.100 0.258 0.000 0.633 268 G HN 0.401 nan 8.290 nan 0.000 0.525 269 T N -2.309 112.507 114.554 0.437 0.000 2.812 269 T HA -0.016 4.338 4.350 0.007 0.000 0.264 269 T C 2.239 177.287 174.700 0.581 0.000 1.042 269 T CA 2.439 64.900 62.100 0.600 0.000 1.140 269 T CB -0.666 68.637 68.868 0.725 0.000 0.870 269 T HN 0.289 nan 8.240 nan 0.000 0.445 270 T N 0.936 115.805 114.554 0.526 0.000 2.720 270 T HA -0.131 4.223 4.350 0.007 0.000 0.268 270 T C 1.693 176.640 174.700 0.412 0.000 1.037 270 T CA 1.833 64.236 62.100 0.506 0.000 1.144 270 T CB -0.635 68.405 68.868 0.287 0.000 0.864 270 T HN 0.732 nan 8.240 nan 0.000 0.444 271 H N 1.133 120.342 119.070 0.232 0.000 2.319 271 H HA -0.069 4.490 4.556 0.006 0.000 0.299 271 H C 2.505 177.888 175.328 0.092 0.000 1.092 271 H CA 1.945 58.085 56.048 0.154 0.000 1.302 271 H CB -0.045 29.781 29.762 0.107 0.000 1.373 271 H HN 0.063 nan 8.280 nan 0.000 0.497 272 R N -0.174 120.375 120.500 0.082 0.000 2.096 272 R HA -0.087 4.258 4.340 0.007 0.000 0.235 272 R C 2.164 178.296 176.300 -0.280 0.000 1.127 272 R CA 1.729 57.718 56.100 -0.185 0.000 0.968 272 R CB -0.296 29.724 30.300 -0.467 0.000 0.861 272 R HN 0.375 nan 8.270 nan 0.000 0.440 273 M N -0.284 119.215 119.600 -0.168 0.000 2.159 273 M HA -0.022 4.462 4.480 0.007 0.000 0.263 273 M C 2.203 178.380 176.300 -0.204 0.000 1.063 273 M CA 1.742 56.929 55.300 -0.187 0.000 1.110 273 M CB -0.994 31.585 32.600 -0.036 0.000 1.374 273 M HN 0.331 nan 8.290 nan 0.000 0.411 274 A N 0.422 123.239 122.820 -0.005 0.000 1.933 274 A HA -0.135 4.190 4.320 0.007 0.000 0.218 274 A C 2.263 179.769 177.584 -0.130 0.000 1.175 274 A CA 1.278 53.338 52.037 0.038 0.000 0.628 274 A CB -0.900 18.232 19.000 0.220 0.000 0.814 274 A HN 0.467 nan 8.150 nan 0.000 0.444 275 L N -0.860 120.232 121.223 -0.218 0.000 2.046 275 L HA -0.206 4.139 4.340 0.007 0.000 0.208 275 L C 3.099 179.898 176.870 -0.119 0.000 1.077 275 L CA 1.100 55.831 54.840 -0.182 0.000 0.747 275 L CB -0.536 41.408 42.059 -0.192 0.000 0.896 275 L HN 0.443 nan 8.230 nan 0.000 0.432 276 A N -0.025 122.714 122.820 -0.135 0.000 1.898 276 A HA -0.212 4.112 4.320 0.007 0.000 0.216 276 A C 2.283 179.831 177.584 -0.060 0.000 1.181 276 A CA 1.559 53.563 52.037 -0.055 0.000 0.620 276 A CB -0.726 18.221 19.000 -0.089 0.000 0.819 276 A HN 0.372 nan 8.150 nan 0.000 0.442 277 L N -1.031 120.082 121.223 -0.183 0.000 2.012 277 L HA -0.177 4.168 4.340 0.007 0.000 0.210 277 L C 2.385 179.139 176.870 -0.194 0.000 1.073 277 L CA 1.733 56.430 54.840 -0.238 0.000 0.748 277 L CB -0.265 41.584 42.059 -0.349 0.000 0.891 277 L HN 0.367 nan 8.230 nan 0.000 0.431 278 L N -0.072 121.071 121.223 -0.132 0.000 2.042 278 L HA -0.289 4.056 4.340 0.007 0.000 0.210 278 L C 1.953 178.759 176.870 -0.107 0.000 1.076 278 L CA 2.080 56.859 54.840 -0.102 0.000 0.749 278 L CB -0.643 41.370 42.059 -0.076 0.000 0.893 278 L HN 0.322 nan 8.230 nan 0.000 0.432 279 D N -1.110 119.249 120.400 -0.069 0.000 2.144 279 D HA -0.112 4.533 4.640 0.007 0.000 0.200 279 D C 2.127 178.295 176.300 -0.220 0.000 0.978 279 D CA 1.210 55.203 54.000 -0.011 0.000 0.833 279 D CB -0.398 40.505 40.800 0.171 0.000 0.961 279 D HN 0.434 nan 8.370 nan 0.000 0.470 280 G N 0.502 108.949 108.800 -0.588 0.000 2.446 280 G HA2 -0.243 3.722 3.960 0.007 0.000 0.217 280 G HA3 -0.243 3.722 3.960 0.007 0.000 0.217 280 G C 1.691 176.275 174.900 -0.525 0.000 1.168 280 G CA 1.203 45.639 45.100 -1.106 0.000 0.771 280 G HN 0.381 nan 8.290 nan 0.000 0.551 281 A N 0.413 123.039 122.820 -0.322 0.000 1.933 281 A HA -0.014 4.310 4.320 0.007 0.000 0.218 281 A C 2.335 179.831 177.584 -0.148 0.000 1.175 281 A CA 1.833 53.750 52.037 -0.200 0.000 0.628 281 A CB -0.457 18.460 19.000 -0.137 0.000 0.814 281 A HN 0.359 nan 8.150 nan 0.000 0.444 282 R N 0.377 120.801 120.500 -0.128 0.000 2.096 282 R HA -0.140 4.205 4.340 0.007 0.000 0.235 282 R C 2.433 178.694 176.300 -0.064 0.000 1.127 282 R CA 1.837 57.894 56.100 -0.071 0.000 0.968 282 R CB -0.314 29.960 30.300 -0.042 0.000 0.861 282 R HN 0.662 nan 8.270 nan 0.000 0.440 283 S N -0.369 115.276 115.700 -0.093 0.000 2.440 283 S HA -0.144 4.331 4.470 0.007 0.000 0.238 283 S C 1.828 176.394 174.600 -0.056 0.000 1.010 283 S CA 1.643 59.812 58.200 -0.052 0.000 0.972 283 S CB -0.584 62.591 63.200 -0.041 0.000 0.774 283 S HN 0.560 nan 8.310 nan 0.000 0.501 284 T N -3.009 111.495 114.554 -0.085 0.000 3.148 284 T HA 0.466 4.821 4.350 0.007 0.000 0.253 284 T C 1.571 176.246 174.700 -0.042 0.000 1.134 284 T CA 0.738 62.798 62.100 -0.066 0.000 1.051 284 T CB -0.368 68.450 68.868 -0.085 0.000 0.959 284 T HN 1.283 nan 8.240 nan 0.000 0.525 285 G N 0.104 108.884 108.800 -0.034 0.000 2.175 285 G HA2 -0.236 3.728 3.960 0.007 0.000 0.244 285 G HA3 -0.236 3.728 3.960 0.007 0.000 0.244 285 G C 0.252 175.143 174.900 -0.016 0.000 0.982 285 G CA -0.280 44.808 45.100 -0.019 0.000 0.641 285 G HN 0.713 nan 8.290 nan 0.000 0.527 286 C N 1.254 120.539 119.300 -0.025 0.000 2.605 286 C HA 0.528 4.993 4.460 0.007 0.000 0.404 286 C C 1.160 176.144 174.990 -0.011 0.000 1.284 286 C CA -0.463 58.546 59.018 -0.016 0.000 2.199 286 C CB 0.913 28.636 27.740 -0.027 0.000 2.647 286 C HN 0.590 nan 8.230 nan 0.000 0.604 287 E N 1.402 121.606 120.200 0.006 0.000 2.413 287 E HA 0.224 4.578 4.350 0.007 0.000 0.263 287 E C -0.017 176.581 176.600 -0.004 0.000 1.015 287 E CA 0.309 56.715 56.400 0.010 0.000 0.916 287 E CB 0.634 30.355 29.700 0.035 0.000 0.947 287 E HN 0.836 nan 8.360 nan 0.000 0.440 288 T N 0.259 114.804 114.554 -0.016 0.000 2.861 288 T HA 0.568 4.922 4.350 0.007 0.000 0.287 288 T C -0.729 173.940 174.700 -0.052 0.000 1.003 288 T CA -0.919 61.160 62.100 -0.034 0.000 0.977 288 T CB 1.528 70.369 68.868 -0.044 0.000 0.996 288 T HN 0.156 nan 8.240 nan 0.000 0.448 289 V N 3.779 123.644 119.914 -0.082 0.000 2.588 289 V HA 0.600 4.725 4.120 0.007 0.000 0.304 289 V C -0.577 175.438 176.094 -0.132 0.000 1.042 289 V CA -0.961 61.247 62.300 -0.153 0.000 0.877 289 V CB 1.755 33.386 31.823 -0.320 0.000 0.996 289 V HN 1.007 nan 8.190 nan 0.000 0.425 290 L N 6.045 127.202 121.223 -0.110 0.000 2.313 290 L HA 0.691 5.035 4.340 0.007 0.000 0.283 290 L C -1.302 175.526 176.870 -0.071 0.000 1.013 290 L CA -0.349 54.446 54.840 -0.075 0.000 0.816 290 L CB 1.203 43.238 42.059 -0.040 0.000 1.236 290 L HN 0.573 nan 8.230 nan 0.000 0.419 291 L N 5.070 126.249 121.223 -0.073 0.000 2.342 291 L HA 0.512 4.856 4.340 0.007 0.000 0.276 291 L C -0.689 176.164 176.870 -0.028 0.000 0.997 291 L CA -0.430 54.377 54.840 -0.056 0.000 0.838 291 L CB 1.828 43.843 42.059 -0.074 0.000 1.224 291 L HN 0.604 nan 8.230 nan 0.000 0.416 292 E N 2.526 122.731 120.200 0.009 0.000 2.151 292 E HA 0.267 4.621 4.350 0.007 0.000 0.275 292 E C 0.716 177.317 176.600 0.001 0.000 0.936 292 E CA -0.696 55.719 56.400 0.026 0.000 0.777 292 E CB 1.223 30.967 29.700 0.072 0.000 1.108 292 E HN 0.500 nan 8.360 nan 0.000 0.401 293 M N 2.118 121.715 119.600 -0.004 0.000 2.213 293 M HA -0.118 4.366 4.480 0.007 0.000 0.263 293 M C 1.926 178.216 176.300 -0.016 0.000 1.062 293 M CA 1.580 56.871 55.300 -0.014 0.000 1.105 293 M CB -1.510 31.086 32.600 -0.007 0.000 1.385 293 M HN 0.663 nan 8.290 nan 0.000 0.417 294 T N -2.067 112.479 114.554 -0.012 0.000 2.977 294 T HA -0.050 4.304 4.350 0.007 0.000 0.271 294 T C 1.437 176.129 174.700 -0.012 0.000 1.105 294 T CA 1.452 63.544 62.100 -0.015 0.000 1.116 294 T CB -0.488 68.366 68.868 -0.023 0.000 0.878 294 T HN 0.464 nan 8.240 nan 0.000 0.509 295 S N -1.378 114.315 115.700 -0.011 0.000 2.819 295 S HA 0.521 4.995 4.470 0.007 0.000 0.249 295 S C 0.317 174.911 174.600 -0.010 0.000 1.030 295 S CA -0.471 57.726 58.200 -0.006 0.000 1.052 295 S CB 0.475 63.674 63.200 -0.002 0.000 1.017 295 S HN 0.376 nan 8.310 nan 0.000 0.576 296 S N 1.225 116.908 115.700 -0.028 0.000 2.900 296 S HA 0.796 5.271 4.470 0.007 0.000 0.320 296 S C -2.040 172.488 174.600 -0.120 0.000 1.130 296 S CA -0.256 57.914 58.200 -0.050 0.000 0.863 296 S CB 1.548 64.730 63.200 -0.031 0.000 1.295 296 S HN 0.650 nan 8.310 nan 0.000 0.596 297 D N -1.109 119.183 120.400 -0.181 0.000 2.615 297 D HA 0.280 4.924 4.640 0.007 0.000 0.267 297 D C 1.011 177.159 176.300 -0.253 0.000 1.236 297 D CA -0.542 53.260 54.000 -0.330 0.000 0.839 297 D CB -0.069 40.226 40.800 -0.841 0.000 1.380 297 D HN 0.497 nan 8.370 nan 0.000 0.433 298 I N -2.714 117.685 120.570 -0.285 0.000 2.454 298 I HA -0.135 4.039 4.170 0.007 0.000 0.254 298 I C 1.253 177.299 176.117 -0.119 0.000 1.156 298 I CA 1.098 62.276 61.300 -0.204 0.000 1.433 298 I CB -0.840 36.886 38.000 -0.457 0.000 1.082 298 I HN 0.336 nan 8.210 nan 0.000 0.432 299 T N 1.487 115.892 114.554 -0.249 0.000 2.746 299 T HA -0.123 4.232 4.350 0.007 0.000 0.267 299 T C 1.844 176.452 174.700 -0.154 0.000 1.039 299 T CA 1.777 63.732 62.100 -0.241 0.000 1.142 299 T CB -0.212 68.374 68.868 -0.471 0.000 0.866 299 T HN 0.452 nan 8.240 nan 0.000 0.444 300 K N 0.635 120.966 120.400 -0.116 0.000 2.148 300 K HA 0.023 4.348 4.320 0.007 0.000 0.204 300 K C 2.329 178.987 176.600 0.097 0.000 1.050 300 K CA 0.660 56.948 56.287 0.002 0.000 0.942 300 K CB -0.347 32.190 32.500 0.062 0.000 0.724 300 K HN 0.143 nan 8.250 nan 0.000 0.446 301 V N 1.598 121.559 119.914 0.078 0.000 2.343 301 V HA -0.281 3.843 4.120 0.007 0.000 0.247 301 V C 2.380 178.566 176.094 0.153 0.000 1.051 301 V CA 2.123 64.499 62.300 0.128 0.000 1.036 301 V CB -0.697 31.209 31.823 0.139 0.000 0.654 301 V HN 0.361 nan 8.190 nan 0.000 0.451 302 A N -0.009 122.897 122.820 0.143 0.000 1.877 302 A HA -0.194 4.131 4.320 0.007 0.000 0.216 302 A C 2.175 179.777 177.584 0.029 0.000 1.186 302 A CA 2.055 54.142 52.037 0.084 0.000 0.620 302 A CB -0.651 18.374 19.000 0.042 0.000 0.822 302 A HN 0.465 nan 8.150 nan 0.000 0.443 303 L N -0.589 120.590 121.223 -0.073 0.000 1.990 303 L HA -0.251 4.094 4.340 0.007 0.000 0.213 303 L C 2.346 179.146 176.870 -0.118 0.000 1.072 303 L CA 2.560 57.281 54.840 -0.199 0.000 0.755 303 L CB -0.786 41.063 42.059 -0.350 0.000 0.889 303 L HN 0.540 nan 8.230 nan 0.000 0.432 304 H N -1.100 118.025 119.070 0.091 0.000 2.403 304 H HA 0.000 4.558 4.556 0.003 0.000 0.298 304 H C 2.183 177.584 175.328 0.121 0.000 1.059 304 H CA 1.831 57.943 56.048 0.105 0.000 1.363 304 H CB -0.526 29.271 29.762 0.058 0.000 1.410 304 H HN 0.564 nan 8.280 nan 0.000 0.528 305 T N -0.856 113.832 114.554 0.224 0.000 2.867 305 T HA -0.217 4.138 4.350 0.007 0.000 0.268 305 T C 2.036 176.860 174.700 0.206 0.000 1.057 305 T CA 1.029 63.243 62.100 0.190 0.000 1.136 305 T CB -0.919 68.074 68.868 0.208 0.000 0.874 305 T HN 0.341 nan 8.240 nan 0.000 0.466 306 Y N 4.296 124.661 120.300 0.108 0.000 2.062 306 Y HA -0.275 4.279 4.550 0.007 0.000 0.276 306 Y C 1.668 177.714 175.900 0.243 0.000 1.189 306 Y CA 2.321 60.522 58.100 0.168 0.000 1.130 306 Y CB -0.419 38.079 38.460 0.064 0.000 0.959 306 Y HN 0.470 nan 8.280 nan 0.000 0.499 307 D N -1.316 119.144 120.400 0.100 0.000 2.440 307 D HA 0.151 4.796 4.640 0.007 0.000 0.216 307 D C 0.058 176.349 176.300 -0.015 0.000 1.150 307 D CA -0.003 53.952 54.000 -0.074 0.000 0.832 307 D CB -0.418 40.432 40.800 0.083 0.000 0.992 307 D HN 0.110 nan 8.370 nan 0.000 0.502 308 S N -0.116 115.603 115.700 0.030 0.000 2.564 308 S HA 0.449 4.923 4.470 0.007 0.000 0.278 308 S C 1.503 176.075 174.600 -0.047 0.000 1.333 308 S CA -0.067 58.145 58.200 0.019 0.000 1.048 308 S CB 1.503 64.728 63.200 0.041 0.000 0.900 308 S HN 0.441 nan 8.310 nan 0.000 0.505 309 G N 1.093 109.877 108.800 -0.025 0.000 2.551 309 G HA2 0.446 4.410 3.960 0.007 0.000 0.216 309 G HA3 0.446 4.410 3.960 0.007 0.000 0.216 309 G C 0.175 174.966 174.900 -0.182 0.000 1.137 309 G CA 0.534 45.616 45.100 -0.030 0.000 0.798 309 G HN 0.934 nan 8.290 nan 0.000 0.536 310 A N -0.938 121.826 122.820 -0.093 0.000 2.606 310 A HA 0.714 5.039 4.320 0.007 0.000 0.293 310 A C -1.054 176.541 177.584 0.018 0.000 1.082 310 A CA -0.098 51.906 52.037 -0.055 0.000 0.685 310 A CB 1.456 20.453 19.000 -0.005 0.000 1.284 310 A HN 1.149 nan 8.150 nan 0.000 0.408 311 V N -2.390 117.576 119.914 0.087 0.000 3.102 311 V HA 1.030 5.155 4.120 0.007 0.000 0.312 311 V C -0.176 176.043 176.094 0.209 0.000 1.135 311 V CA -0.378 61.995 62.300 0.121 0.000 1.022 311 V CB 1.381 33.310 31.823 0.177 0.000 1.056 311 V HN 2.384 nan 8.190 nan 0.000 0.436 312 A N 1.907 124.821 122.820 0.158 0.000 2.414 312 A HA 0.938 5.262 4.320 0.007 0.000 0.306 312 A C -1.523 176.090 177.584 0.049 0.000 1.054 312 A CA -0.418 51.786 52.037 0.278 0.000 0.724 312 A CB 1.480 20.761 19.000 0.468 0.000 1.267 312 A HN 0.856 nan 8.150 nan 0.000 0.418 313 F N 0.817 120.757 119.950 -0.016 0.000 2.520 313 F HA 0.742 5.265 4.527 -0.006 0.000 0.322 313 F C 0.513 176.103 175.800 -0.349 0.000 1.103 313 F CA -0.044 57.876 58.000 -0.133 0.000 0.926 313 F CB 2.513 41.454 39.000 -0.099 0.000 1.154 313 F HN 0.829 nan 8.300 nan 0.000 0.453 314 A N 1.924 124.561 122.820 -0.306 0.000 2.498 314 A HA 0.849 5.173 4.320 0.007 0.000 0.298 314 A C -1.038 176.379 177.584 -0.277 0.000 1.075 314 A CA -0.648 51.032 52.037 -0.595 0.000 0.714 314 A CB 2.039 20.155 19.000 -1.472 0.000 1.299 314 A HN 0.676 nan 8.150 nan 0.000 0.407 315 S N 1.660 117.222 115.700 -0.231 0.000 2.542 315 S HA 0.731 5.205 4.470 0.007 0.000 0.276 315 S C -3.262 171.276 174.600 -0.103 0.000 1.148 315 S CA -0.880 57.251 58.200 -0.116 0.000 0.886 315 S CB 1.950 65.101 63.200 -0.082 0.000 1.109 315 S HN 0.570 nan 8.310 nan 0.000 0.458 316 P HA 0.235 nan 4.420 nan 0.000 0.274 316 P C -0.556 176.680 177.300 -0.108 0.000 1.256 316 P CA -0.157 62.888 63.100 -0.092 0.000 0.795 316 P CB 0.144 31.816 31.700 -0.047 0.000 1.038 317 T N 1.589 116.053 114.554 -0.149 0.000 2.814 317 T HA 0.303 4.657 4.350 0.007 0.000 0.297 317 T C -0.047 174.549 174.700 -0.175 0.000 0.956 317 T CA 0.252 62.242 62.100 -0.183 0.000 1.123 317 T CB -0.289 68.422 68.868 -0.261 0.000 0.902 317 T HN 0.227 nan 8.240 nan 0.000 0.528 318 L N 5.351 126.504 121.223 -0.117 0.000 2.372 318 L HA 0.460 4.804 4.340 0.007 0.000 0.274 318 L C -0.297 176.546 176.870 -0.044 0.000 0.988 318 L CA -0.283 54.520 54.840 -0.061 0.000 0.833 318 L CB 0.723 42.768 42.059 -0.023 0.000 1.236 318 L HN 0.585 nan 8.230 nan 0.000 0.410 319 N N 4.804 123.499 118.700 -0.010 0.000 2.705 319 N HA -0.253 4.492 4.740 0.007 0.000 0.255 319 N C -0.075 175.431 175.510 -0.008 0.000 1.008 319 N CA 1.098 54.166 53.050 0.029 0.000 0.742 319 N CB -1.129 37.382 38.487 0.040 0.000 0.906 319 N HN 0.830 nan 8.380 nan 0.000 0.541 320 N N -3.197 115.471 118.700 -0.054 0.000 2.753 320 N HA -0.207 4.538 4.740 0.007 0.000 0.251 320 N C 0.135 175.594 175.510 -0.085 0.000 1.097 320 N CA 1.891 54.896 53.050 -0.075 0.000 0.786 320 N CB -0.876 37.599 38.487 -0.019 0.000 1.137 320 N HN 0.748 nan 8.380 nan 0.000 0.566 321 T N -0.991 113.511 114.554 -0.087 0.000 2.645 321 T HA 0.604 4.959 4.350 0.007 0.000 0.300 321 T C -0.564 174.083 174.700 -0.088 0.000 1.210 321 T CA -0.442 61.607 62.100 -0.084 0.000 1.034 321 T CB 1.154 69.988 68.868 -0.058 0.000 1.537 321 T HN 0.219 nan 8.240 nan 0.000 0.492 322 M N 1.262 120.816 119.600 -0.078 0.000 2.228 322 M HA 0.527 5.011 4.480 0.007 0.000 0.326 322 M C 0.138 176.410 176.300 -0.047 0.000 1.122 322 M CA -0.470 54.788 55.300 -0.070 0.000 1.161 322 M CB 0.227 32.787 32.600 -0.068 0.000 1.437 322 M HN 0.533 nan 8.290 nan 0.000 0.465 323 M N 1.859 121.436 119.600 -0.038 0.000 2.245 323 M HA 0.038 4.522 4.480 0.007 0.000 0.335 323 M C -1.629 174.663 176.300 -0.013 0.000 1.155 323 M CA -0.957 54.330 55.300 -0.021 0.000 1.055 323 M CB -0.073 32.518 32.600 -0.014 0.000 1.670 323 M HN 0.509 nan 8.290 nan 0.000 0.447 324 P HA -0.177 nan 4.420 nan 0.000 0.216 324 P C 1.294 178.595 177.300 0.002 0.000 1.150 324 P CA 1.675 64.773 63.100 -0.003 0.000 0.843 324 P CB -0.045 31.655 31.700 -0.000 0.000 0.787 325 S N -1.315 114.387 115.700 0.004 0.000 2.382 325 S HA -0.122 4.353 4.470 0.007 0.000 0.228 325 S C 1.946 176.564 174.600 0.029 0.000 1.027 325 S CA 1.489 59.694 58.200 0.009 0.000 0.991 325 S CB -1.703 61.499 63.200 0.004 0.000 0.823 325 S HN -0.018 nan 8.310 nan 0.000 0.469 326 V N 2.489 122.422 119.914 0.032 0.000 2.453 326 V HA -0.008 4.117 4.120 0.007 0.000 0.247 326 V C 3.146 179.268 176.094 0.047 0.000 1.048 326 V CA 1.329 63.671 62.300 0.070 0.000 1.049 326 V CB -1.553 30.305 31.823 0.058 0.000 0.672 326 V HN 0.648 nan 8.190 nan 0.000 0.457 327 A N 0.401 123.225 122.820 0.008 0.000 1.908 327 A HA -0.189 4.135 4.320 0.007 0.000 0.218 327 A C 2.437 180.026 177.584 0.008 0.000 1.181 327 A CA 2.329 54.360 52.037 -0.010 0.000 0.627 327 A CB -0.789 18.202 19.000 -0.016 0.000 0.818 327 A HN 0.572 nan 8.150 nan 0.000 0.445 328 A N -0.260 122.573 122.820 0.021 0.000 1.877 328 A HA 0.172 4.496 4.320 0.007 0.000 0.216 328 A C 2.537 180.163 177.584 0.069 0.000 1.186 328 A CA 2.154 54.209 52.037 0.029 0.000 0.620 328 A CB -1.088 17.915 19.000 0.005 0.000 0.822 328 A HN 1.104 nan 8.150 nan 0.000 0.443 329 A N -0.405 122.473 122.820 0.096 0.000 1.902 329 A HA -0.040 4.285 4.320 0.007 0.000 0.217 329 A C 2.197 179.891 177.584 0.183 0.000 1.181 329 A CA 1.540 53.690 52.037 0.188 0.000 0.623 329 A CB -0.592 18.566 19.000 0.263 0.000 0.818 329 A HN 0.467 nan 8.150 nan 0.000 0.443 330 L N -0.029 121.222 121.223 0.046 0.000 2.056 330 L HA -0.196 4.149 4.340 0.007 0.000 0.207 330 L C 2.664 179.503 176.870 -0.052 0.000 1.078 330 L CA 1.357 56.117 54.840 -0.134 0.000 0.749 330 L CB -0.647 41.262 42.059 -0.250 0.000 0.901 330 L HN 0.582 nan 8.230 nan 0.000 0.433 331 N N 0.165 118.868 118.700 0.005 0.000 2.037 331 N HA -0.326 4.418 4.740 0.007 0.000 0.196 331 N C 2.033 177.602 175.510 0.097 0.000 1.034 331 N CA 2.090 55.161 53.050 0.036 0.000 0.861 331 N CB -0.315 38.201 38.487 0.049 0.000 1.039 331 N HN 0.300 nan 8.380 nan 0.000 0.427 332 Y N 1.394 121.688 120.300 -0.009 0.000 2.163 332 Y HA -0.066 4.513 4.550 0.048 0.000 0.288 332 Y C 2.593 178.495 175.900 0.004 0.000 1.136 332 Y CA 1.098 59.200 58.100 0.003 0.000 1.147 332 Y CB -0.616 37.854 38.460 0.016 0.000 0.987 332 Y HN -0.097 nan 8.280 nan 0.000 0.509 333 V N 0.754 120.697 119.914 0.047 0.000 2.343 333 V HA -0.308 3.816 4.120 0.007 0.000 0.247 333 V C 2.570 178.621 176.094 -0.072 0.000 1.051 333 V CA 2.227 64.514 62.300 -0.023 0.000 1.036 333 V CB -0.679 31.193 31.823 0.081 0.000 0.654 333 V HN 0.337 nan 8.190 nan 0.000 0.451 334 R N 0.237 120.695 120.500 -0.071 0.000 2.080 334 R HA -0.159 4.186 4.340 0.007 0.000 0.236 334 R C 2.360 178.611 176.300 -0.081 0.000 1.137 334 R CA 1.976 58.030 56.100 -0.076 0.000 0.943 334 R CB -0.855 29.402 30.300 -0.072 0.000 0.846 334 R HN 0.522 nan 8.270 nan 0.000 0.431 335 G N 0.737 109.487 108.800 -0.084 0.000 2.442 335 G HA2 -0.220 3.745 3.960 0.007 0.000 0.219 335 G HA3 -0.220 3.745 3.960 0.007 0.000 0.219 335 G C 1.358 176.158 174.900 -0.167 0.000 1.141 335 G CA 0.665 45.704 45.100 -0.101 0.000 0.763 335 G HN 0.298 nan 8.290 nan 0.000 0.554 336 L N 0.962 122.057 121.223 -0.213 0.000 2.558 336 L HA 0.116 4.460 4.340 0.007 0.000 0.225 336 L C 2.002 178.804 176.870 -0.113 0.000 1.128 336 L CA 0.832 55.536 54.840 -0.226 0.000 0.868 336 L CB -0.195 41.660 42.059 -0.340 0.000 1.006 336 L HN 0.495 nan 8.230 nan 0.000 0.454 337 T N -3.920 110.587 114.554 -0.080 0.000 4.543 337 T HA -0.278 4.076 4.350 0.007 0.000 0.313 337 T C 0.802 175.530 174.700 0.046 0.000 1.051 337 T CA 1.187 63.273 62.100 -0.023 0.000 2.160 337 T CB -2.294 66.556 68.868 -0.029 0.000 1.904 337 T HN 0.334 nan 8.240 nan 0.000 0.924 338 L N 0.116 121.373 121.223 0.058 0.000 2.275 338 L HA 0.234 4.579 4.340 0.007 0.000 0.215 338 L C 2.452 179.400 176.870 0.130 0.000 1.119 338 L CA 1.852 56.777 54.840 0.142 0.000 0.790 338 L CB -0.348 41.796 42.059 0.142 0.000 0.919 338 L HN 0.793 nan 8.230 nan 0.000 0.443 339 I N -3.691 116.925 120.570 0.077 0.000 3.974 339 I HA 0.158 4.332 4.170 0.007 0.000 0.334 339 I C 0.780 176.911 176.117 0.023 0.000 1.437 339 I CA -0.509 60.820 61.300 0.048 0.000 1.113 339 I CB -0.052 37.988 38.000 0.066 0.000 1.063 339 I HN -0.041 nan 8.210 nan 0.000 0.400 340 K N 2.501 122.926 120.400 0.042 0.000 2.472 340 K HA 0.190 4.515 4.320 0.007 0.000 0.280 340 K C 1.263 177.904 176.600 0.067 0.000 1.028 340 K CA 1.279 57.590 56.287 0.038 0.000 1.045 340 K CB 0.187 32.709 32.500 0.037 0.000 0.902 340 K HN 0.556 nan 8.250 nan 0.000 0.478 341 G N 3.189 112.027 108.800 0.063 0.000 2.184 341 G HA2 -0.295 3.670 3.960 0.007 0.000 0.264 341 G HA3 -0.295 3.670 3.960 0.007 0.000 0.264 341 G C -0.318 174.640 174.900 0.098 0.000 0.975 341 G CA 0.485 45.654 45.100 0.115 0.000 0.642 341 G HN 0.618 nan 8.290 nan 0.000 0.536 342 K N 0.955 121.315 120.400 -0.067 0.000 2.110 342 K HA 0.459 4.783 4.320 0.007 0.000 0.263 342 K C -2.614 173.920 176.600 -0.110 0.000 0.975 342 K CA -2.086 53.994 56.287 -0.346 0.000 0.895 342 K CB 1.361 33.614 32.500 -0.412 0.000 1.060 342 K HN -0.048 nan 8.250 nan 0.000 0.448 343 P HA -0.043 nan 4.420 nan 0.000 0.264 343 P C -1.405 176.016 177.300 0.202 0.000 1.193 343 P CA 0.260 63.458 63.100 0.162 0.000 0.763 343 P CB 0.654 32.413 31.700 0.098 0.000 0.810 344 A N 3.707 126.690 122.820 0.271 0.000 2.408 344 A HA 0.676 5.001 4.320 0.007 0.000 0.295 344 A C -1.636 176.032 177.584 0.139 0.000 1.040 344 A CA -0.423 51.737 52.037 0.206 0.000 0.707 344 A CB 0.768 19.837 19.000 0.115 0.000 1.235 344 A HN 0.410 nan 8.150 nan 0.000 0.418 345 F N 1.872 121.849 119.950 0.045 0.000 2.538 345 F HA 0.830 5.361 4.527 0.007 0.000 0.325 345 F C 0.082 175.949 175.800 0.112 0.000 1.066 345 F CA -0.233 57.758 58.000 -0.015 0.000 0.946 345 F CB 2.133 41.205 39.000 0.121 0.000 1.199 345 F HN 0.907 nan 8.300 nan 0.000 0.473 346 A N 4.118 126.598 122.820 -0.567 0.000 2.475 346 A HA 0.857 5.181 4.320 0.007 0.000 0.301 346 A C -1.869 175.485 177.584 -0.384 0.000 1.059 346 A CA -0.443 51.392 52.037 -0.337 0.000 0.710 346 A CB 1.141 19.985 19.000 -0.259 0.000 1.288 346 A HN 0.995 nan 8.150 nan 0.000 0.408 347 F N -1.072 118.755 119.950 -0.206 0.000 2.713 347 F HA 0.909 5.445 4.527 0.014 0.000 0.311 347 F C -0.105 175.714 175.800 0.031 0.000 1.141 347 F CA -0.390 57.569 58.000 -0.069 0.000 0.939 347 F CB 1.108 40.167 39.000 0.098 0.000 1.325 347 F HN 1.523 nan 8.300 nan 0.000 0.453 348 G N 0.058 108.999 108.800 0.234 0.000 2.361 348 G HA2 0.656 4.620 3.960 0.007 0.000 0.299 348 G HA3 0.656 4.620 3.960 0.007 0.000 0.299 348 G C -1.994 172.798 174.900 -0.181 0.000 1.544 348 G CA -0.316 44.809 45.100 0.043 0.000 0.860 348 G HN 1.340 nan 8.290 nan 0.000 0.610 349 A N -0.288 122.258 122.820 -0.456 0.000 2.287 349 A HA 0.984 5.309 4.320 0.007 0.000 0.273 349 A C -0.316 177.034 177.584 -0.390 0.000 1.091 349 A CA 0.054 51.526 52.037 -0.941 0.000 0.817 349 A CB 0.388 18.916 19.000 -0.787 0.000 1.069 349 A HN 2.046 nan 8.150 nan 0.000 0.492 350 F N -2.352 117.255 119.950 -0.572 0.000 2.662 350 F HA 0.697 5.227 4.527 0.005 0.000 0.312 350 F C 0.563 175.948 175.800 -0.691 0.000 1.113 350 F CA -0.341 57.333 58.000 -0.543 0.000 0.951 350 F CB 1.137 39.859 39.000 -0.464 0.000 1.344 350 F HN 0.589 nan 8.300 nan 0.000 0.462 351 G N 0.017 108.347 108.800 -0.784 0.000 2.559 351 G HA2 0.136 4.100 3.960 0.007 0.000 0.209 351 G HA3 0.136 4.100 3.960 0.007 0.000 0.209 351 G C 0.316 175.022 174.900 -0.324 0.000 1.151 351 G CA 0.579 45.029 45.100 -1.084 0.000 0.824 351 G HN 0.993 nan 8.290 nan 0.000 0.543 352 W N -1.913 119.372 121.300 -0.025 0.000 2.804 352 W HA 0.585 5.251 4.660 0.009 0.000 0.205 352 W C -0.019 176.604 176.519 0.174 0.000 0.994 352 W CA 0.286 57.690 57.345 0.099 0.000 1.269 352 W CB 0.583 30.063 29.460 0.034 0.000 0.761 352 W HN 0.104 nan 8.180 nan 0.000 0.745 353 S N 1.965 117.535 115.700 -0.217 0.000 2.776 353 S HA 0.289 4.764 4.470 0.007 0.000 0.284 353 S C -1.144 173.141 174.600 -0.525 0.000 1.160 353 S CA -0.594 57.440 58.200 -0.276 0.000 1.051 353 S CB 0.242 63.370 63.200 -0.121 0.000 1.037 353 S HN 0.157 nan 8.310 nan 0.000 0.485 354 N N 3.935 122.084 118.700 -0.918 0.000 2.400 354 N HA 0.240 4.984 4.740 0.007 0.000 0.267 354 N C 0.890 176.117 175.510 -0.472 0.000 1.208 354 N CA 0.078 52.554 53.050 -0.957 0.000 0.951 354 N CB 0.350 38.066 38.487 -1.285 0.000 1.227 354 N HN 0.543 nan 8.380 nan 0.000 0.488 355 R N 2.792 123.091 120.500 -0.335 0.000 2.383 355 R HA 0.227 4.571 4.340 0.007 0.000 0.205 355 R C 1.436 177.626 176.300 -0.183 0.000 0.875 355 R CA 0.610 56.573 56.100 -0.228 0.000 1.039 355 R CB -0.714 29.473 30.300 -0.188 0.000 1.267 355 R HN 0.527 nan 8.270 nan 0.000 0.635 356 A N 1.252 123.964 122.820 -0.180 0.000 1.877 356 A HA -0.085 4.239 4.320 0.007 0.000 0.216 356 A C 2.227 179.723 177.584 -0.147 0.000 1.186 356 A CA 1.647 53.597 52.037 -0.145 0.000 0.620 356 A CB -0.593 18.326 19.000 -0.134 0.000 0.822 356 A HN 0.014 nan 8.150 nan 0.000 0.443 357 V N 0.490 120.308 119.914 -0.161 0.000 2.261 357 V HA -0.156 3.969 4.120 0.007 0.000 0.246 357 V C -0.088 175.912 176.094 -0.158 0.000 1.047 357 V CA 2.464 64.668 62.300 -0.159 0.000 1.015 357 V CB -1.608 30.128 31.823 -0.144 0.000 0.642 357 V HN 0.357 nan 8.190 nan 0.000 0.446 358 P HA -0.145 nan 4.420 nan 0.000 0.216 358 P C 1.092 178.316 177.300 -0.125 0.000 1.153 358 P CA 1.634 64.651 63.100 -0.139 0.000 0.858 358 P CB -0.058 31.557 31.700 -0.141 0.000 0.789 359 D N -1.034 119.292 120.400 -0.124 0.000 2.117 359 D HA -0.097 4.547 4.640 0.007 0.000 0.198 359 D C 2.000 178.228 176.300 -0.120 0.000 0.982 359 D CA 0.936 54.869 54.000 -0.111 0.000 0.828 359 D CB -0.715 40.024 40.800 -0.102 0.000 0.967 359 D HN 0.180 nan 8.370 nan 0.000 0.464 360 I N 0.299 120.790 120.570 -0.131 0.000 2.179 360 I HA -0.239 3.936 4.170 0.007 0.000 0.242 360 I C 2.433 178.456 176.117 -0.156 0.000 1.088 360 I CA 0.613 61.825 61.300 -0.146 0.000 1.357 360 I CB -0.266 37.653 38.000 -0.134 0.000 1.051 360 I HN -0.107 nan 8.210 nan 0.000 0.409 361 V N 1.171 120.996 119.914 -0.148 0.000 2.282 361 V HA -0.358 3.767 4.120 0.007 0.000 0.249 361 V C 2.751 178.772 176.094 -0.121 0.000 1.057 361 V CA 2.214 64.429 62.300 -0.142 0.000 1.032 361 V CB -1.044 30.693 31.823 -0.144 0.000 0.645 361 V HN 0.529 nan 8.190 nan 0.000 0.447 362 A N -0.221 122.533 122.820 -0.110 0.000 1.883 362 A HA -0.277 4.047 4.320 0.007 0.000 0.217 362 A C 2.199 179.724 177.584 -0.098 0.000 1.186 362 A CA 2.184 54.165 52.037 -0.093 0.000 0.624 362 A CB -0.549 18.400 19.000 -0.084 0.000 0.822 362 A HN 0.576 nan 8.150 nan 0.000 0.444 363 E N 0.208 120.337 120.200 -0.119 0.000 2.072 363 E HA -0.107 4.248 4.350 0.007 0.000 0.191 363 E C 1.836 178.344 176.600 -0.153 0.000 0.985 363 E CA 1.243 57.563 56.400 -0.132 0.000 0.801 363 E CB -0.434 29.173 29.700 -0.155 0.000 0.750 363 E HN 0.591 nan 8.360 nan 0.000 0.452 364 L N -0.003 121.115 121.223 -0.176 0.000 2.046 364 L HA -0.116 4.228 4.340 0.007 0.000 0.208 364 L C 2.901 179.709 176.870 -0.104 0.000 1.077 364 L CA 1.645 56.382 54.840 -0.170 0.000 0.747 364 L CB -0.437 41.525 42.059 -0.162 0.000 0.896 364 L HN 0.146 nan 8.230 nan 0.000 0.432 365 R N 0.064 120.511 120.500 -0.088 0.000 2.055 365 R HA -0.138 4.207 4.340 0.007 0.000 0.228 365 R C 1.775 178.044 176.300 -0.050 0.000 1.143 365 R CA 1.926 57.991 56.100 -0.058 0.000 0.945 365 R CB -0.035 30.231 30.300 -0.056 0.000 0.841 365 R HN 0.293 nan 8.270 nan 0.000 0.429 366 D N -1.039 119.326 120.400 -0.057 0.000 2.216 366 D HA 0.015 4.660 4.640 0.007 0.000 0.208 366 D C 1.612 177.881 176.300 -0.052 0.000 0.960 366 D CA 1.211 55.183 54.000 -0.048 0.000 0.861 366 D CB -0.270 40.501 40.800 -0.047 0.000 0.985 366 D HN 0.456 nan 8.370 nan 0.000 0.493 367 G N 0.330 109.090 108.800 -0.068 0.000 2.499 367 G HA2 -0.170 3.794 3.960 0.007 0.000 0.213 367 G HA3 -0.170 3.794 3.960 0.007 0.000 0.213 367 G C 1.659 176.517 174.900 -0.070 0.000 1.230 367 G CA 0.686 45.744 45.100 -0.070 0.000 0.813 367 G HN 0.319 nan 8.290 nan 0.000 0.542 368 C N 0.234 119.481 119.300 -0.089 0.000 2.472 368 C HA 0.244 4.708 4.460 0.007 0.000 0.278 368 C C 1.336 176.298 174.990 -0.046 0.000 1.447 368 C CA -0.272 58.699 59.018 -0.078 0.000 1.773 368 C CB -0.863 26.809 27.740 -0.114 0.000 1.793 368 C HN 0.558 nan 8.230 nan 0.000 0.544 369 K N 0.208 120.583 120.400 -0.040 0.000 3.071 369 K HA -0.193 4.132 4.320 0.007 0.000 0.262 369 K C 0.286 176.884 176.600 -0.003 0.000 0.977 369 K CA 0.490 56.766 56.287 -0.018 0.000 0.721 369 K CB -1.662 30.833 32.500 -0.009 0.000 1.293 369 K HN 0.668 nan 8.250 nan 0.000 0.475 370 A N 0.654 123.465 122.820 -0.014 0.000 2.327 370 A HA 0.250 4.575 4.320 0.007 0.000 0.255 370 A C 0.207 177.808 177.584 0.028 0.000 1.099 370 A CA -0.011 52.029 52.037 0.005 0.000 0.801 370 A CB 0.374 19.370 19.000 -0.006 0.000 1.062 370 A HN 0.302 nan 8.150 nan 0.000 0.496 371 D N 0.944 121.382 120.400 0.062 0.000 2.483 371 D HA 0.289 4.934 4.640 0.007 0.000 0.220 371 D C -0.647 175.738 176.300 0.141 0.000 1.173 371 D CA -0.068 53.999 54.000 0.112 0.000 0.964 371 D CB -0.154 40.734 40.800 0.146 0.000 1.046 371 D HN 0.062 nan 8.370 nan 0.000 0.517 372 V N 6.611 126.556 119.914 0.051 0.000 2.276 372 V HA 0.006 4.130 4.120 0.007 0.000 0.249 372 V C 0.790 176.857 176.094 -0.045 0.000 1.160 372 V CA -0.485 61.783 62.300 -0.053 0.000 1.042 372 V CB -0.949 30.823 31.823 -0.084 0.000 1.224 372 V HN 0.472 nan 8.190 nan 0.000 0.496 373 Y N 0.660 121.014 120.300 0.089 0.000 2.516 373 Y HA 0.254 4.808 4.550 0.008 0.000 0.291 373 Y C 0.801 176.760 175.900 0.100 0.000 1.131 373 Y CA 0.098 58.249 58.100 0.084 0.000 1.281 373 Y CB 0.137 38.646 38.460 0.081 0.000 1.013 373 Y HN 0.504 nan 8.280 nan 0.000 0.554 374 D N 0.765 121.011 120.400 -0.257 0.000 2.336 374 D HA 0.129 4.773 4.640 0.007 0.000 0.248 374 D C -0.019 176.202 176.300 -0.132 0.000 1.326 374 D CA -0.312 53.654 54.000 -0.057 0.000 0.973 374 D CB 0.903 41.778 40.800 0.125 0.000 1.255 374 D HN 0.371 nan 8.370 nan 0.000 0.558 375 E N 1.648 121.801 120.200 -0.078 0.000 2.347 375 E HA -0.091 4.264 4.350 0.007 0.000 0.196 375 E C 1.937 178.475 176.600 -0.104 0.000 1.008 375 E CA 0.763 57.102 56.400 -0.102 0.000 0.852 375 E CB 0.335 29.995 29.700 -0.066 0.000 0.783 375 E HN 0.517 nan 8.360 nan 0.000 0.505 376 K N 1.506 121.869 120.400 -0.061 0.000 2.103 376 K HA 0.030 4.355 4.320 0.007 0.000 0.204 376 K C 1.309 177.853 176.600 -0.095 0.000 1.052 376 K CA 1.261 57.520 56.287 -0.047 0.000 0.945 376 K CB -1.270 31.239 32.500 0.015 0.000 0.722 376 K HN 0.320 nan 8.250 nan 0.000 0.443 377 G N -0.602 108.096 108.800 -0.169 0.000 2.575 377 G HA2 -0.213 3.751 3.960 0.007 0.000 0.267 377 G HA3 -0.213 3.751 3.960 0.007 0.000 0.267 377 G C -0.011 174.870 174.900 -0.031 0.000 1.264 377 G CA 0.208 45.060 45.100 -0.412 0.000 0.935 377 G HN 0.836 nan 8.290 nan 0.000 0.568 378 I N 1.542 122.146 120.570 0.057 0.000 2.436 378 I HA 0.578 4.752 4.170 0.007 0.000 0.289 378 I C 0.360 176.672 176.117 0.324 0.000 1.010 378 I CA -0.121 61.338 61.300 0.265 0.000 1.098 378 I CB 2.335 40.546 38.000 0.351 0.000 1.266 378 I HN 0.940 nan 8.210 nan 0.000 0.434 379 T N 2.801 117.556 114.554 0.336 0.000 2.906 379 T HA 0.833 5.187 4.350 0.007 0.000 0.295 379 T C -0.789 174.226 174.700 0.526 0.000 1.061 379 T CA -0.706 61.623 62.100 0.383 0.000 1.000 379 T CB 2.029 71.055 68.868 0.263 0.000 1.103 379 T HN 0.388 nan 8.240 nan 0.000 0.486 380 F N -1.395 118.685 119.950 0.217 0.000 2.654 380 F HA 0.683 5.215 4.527 0.007 0.000 0.308 380 F C -0.723 174.801 175.800 -0.459 0.000 1.108 380 F CA -1.524 56.472 58.000 -0.005 0.000 0.957 380 F CB 1.882 40.916 39.000 0.056 0.000 1.309 380 F HN 0.731 nan 8.300 nan 0.000 0.446 381 K N 2.909 122.996 120.400 -0.521 0.000 2.219 381 K HA 0.401 4.726 4.320 0.007 0.000 0.280 381 K C -0.669 175.834 176.600 -0.161 0.000 1.104 381 K CA -0.107 55.682 56.287 -0.831 0.000 0.925 381 K CB -0.127 32.006 32.500 -0.611 0.000 1.261 381 K HN 0.746 nan 8.250 nan 0.000 0.445 382 F N 0.223 120.013 119.950 -0.267 0.000 2.424 382 F HA -0.273 4.258 4.527 0.007 0.000 0.678 382 F C -0.109 175.733 175.800 0.070 0.000 0.491 382 F CA 0.982 58.922 58.000 -0.099 0.000 1.153 382 F CB -1.191 37.758 39.000 -0.084 0.000 1.945 382 F HN 0.698 nan 8.300 nan 0.000 0.265 383 N N -1.170 117.775 118.700 0.409 0.000 2.504 383 N HA 0.434 5.178 4.740 0.007 0.000 0.268 383 N C -0.805 174.818 175.510 0.189 0.000 1.184 383 N CA -0.395 52.804 53.050 0.249 0.000 0.875 383 N CB 1.548 40.018 38.487 -0.028 0.000 1.630 383 N HN 0.074 nan 8.380 nan 0.000 0.486 384 Y N -0.072 120.231 120.300 0.006 0.000 2.289 384 Y HA 0.682 5.236 4.550 0.006 0.000 0.332 384 Y C 0.464 176.298 175.900 -0.110 0.000 1.324 384 Y CA -0.283 57.645 58.100 -0.288 0.000 1.478 384 Y CB 0.345 38.583 38.460 -0.372 0.000 1.378 384 Y HN 0.428 nan 8.280 nan 0.000 0.558 385 T N -3.594 111.010 114.554 0.083 0.000 2.816 385 T HA 0.305 4.659 4.350 0.007 0.000 0.299 385 T C 0.208 174.969 174.700 0.102 0.000 1.230 385 T CA -0.820 61.312 62.100 0.054 0.000 1.007 385 T CB 1.712 70.583 68.868 0.005 0.000 1.289 385 T HN 0.759 nan 8.240 nan 0.000 0.508 386 E N 0.183 120.420 120.200 0.062 0.000 2.118 386 E HA -0.168 4.187 4.350 0.007 0.000 0.195 386 E C 1.587 178.188 176.600 0.001 0.000 0.992 386 E CA 1.496 57.915 56.400 0.031 0.000 0.804 386 E CB -0.021 29.686 29.700 0.011 0.000 0.741 386 E HN 0.665 nan 8.360 nan 0.000 0.458 387 E N 0.682 120.883 120.200 0.003 0.000 2.106 387 E HA -0.118 4.237 4.350 0.007 0.000 0.192 387 E C 2.019 178.615 176.600 -0.007 0.000 0.984 387 E CA 0.575 56.974 56.400 -0.002 0.000 0.806 387 E CB -0.117 29.588 29.700 0.008 0.000 0.750 387 E HN 0.196 nan 8.360 nan 0.000 0.458 388 L N 0.027 121.240 121.223 -0.017 0.000 2.056 388 L HA -0.140 4.204 4.340 0.007 0.000 0.207 388 L C 2.176 178.994 176.870 -0.087 0.000 1.078 388 L CA 0.790 55.596 54.840 -0.056 0.000 0.749 388 L CB -0.296 41.685 42.059 -0.131 0.000 0.901 388 L HN 0.178 nan 8.230 nan 0.000 0.433 389 L N -0.421 120.753 121.223 -0.082 0.000 2.042 389 L HA -0.268 4.077 4.340 0.007 0.000 0.210 389 L C 2.579 179.418 176.870 -0.051 0.000 1.076 389 L CA 1.618 56.395 54.840 -0.106 0.000 0.749 389 L CB -0.593 41.400 42.059 -0.110 0.000 0.893 389 L HN 0.369 nan 8.230 nan 0.000 0.432 390 E N 0.125 120.302 120.200 -0.038 0.000 2.110 390 E HA -0.303 4.052 4.350 0.007 0.000 0.193 390 E C 2.225 178.847 176.600 0.036 0.000 0.988 390 E CA 1.308 57.700 56.400 -0.013 0.000 0.804 390 E CB -0.007 29.671 29.700 -0.036 0.000 0.745 390 E HN 0.460 nan 8.360 nan 0.000 0.458 391 Q N -0.094 119.714 119.800 0.012 0.000 2.084 391 Q HA -0.185 4.160 4.340 0.007 0.000 0.202 391 Q C 2.055 178.054 176.000 -0.002 0.000 0.978 391 Q CA 1.514 57.330 55.803 0.022 0.000 0.844 391 Q CB -0.184 28.575 28.738 0.035 0.000 0.898 391 Q HN 0.361 nan 8.270 nan 0.000 0.426 392 A N -0.114 122.680 122.820 -0.043 0.000 1.902 392 A HA -0.217 4.107 4.320 0.007 0.000 0.217 392 A C 1.878 179.393 177.584 -0.116 0.000 1.181 392 A CA 1.381 53.342 52.037 -0.126 0.000 0.623 392 A CB -1.080 17.791 19.000 -0.214 0.000 0.818 392 A HN 0.673 nan 8.150 nan 0.000 0.443 393 Y N 1.540 121.745 120.300 -0.159 0.000 2.097 393 Y HA -0.280 4.274 4.550 0.007 0.000 0.282 393 Y C 2.259 178.082 175.900 -0.129 0.000 1.152 393 Y CA 2.324 60.342 58.100 -0.137 0.000 1.136 393 Y CB -0.227 38.169 38.460 -0.106 0.000 0.975 393 Y HN 0.345 nan 8.280 nan 0.000 0.498 394 N N 0.403 119.141 118.700 0.064 0.000 2.166 394 N HA -0.183 4.561 4.740 0.007 0.000 0.186 394 N C 1.942 177.359 175.510 -0.155 0.000 1.019 394 N CA 1.427 54.463 53.050 -0.024 0.000 0.856 394 N CB -0.818 37.691 38.487 0.036 0.000 0.993 394 N HN 0.533 nan 8.380 nan 0.000 0.426 395 A N 0.575 123.276 122.820 -0.199 0.000 1.933 395 A HA 0.017 4.342 4.320 0.007 0.000 0.218 395 A C 2.388 179.713 177.584 -0.432 0.000 1.175 395 A CA 1.819 53.631 52.037 -0.375 0.000 0.628 395 A CB -1.109 17.570 19.000 -0.535 0.000 0.814 395 A HN 0.356 nan 8.150 nan 0.000 0.444 396 G N -0.509 108.066 108.800 -0.375 0.000 2.418 396 G HA2 -0.095 3.869 3.960 0.007 0.000 0.217 396 G HA3 -0.095 3.869 3.960 0.007 0.000 0.217 396 G C 1.504 176.203 174.900 -0.334 0.000 1.158 396 G CA 1.196 46.088 45.100 -0.347 0.000 0.771 396 G HN 0.305 nan 8.290 nan 0.000 0.545 397 V N 1.331 121.017 119.914 -0.380 0.000 2.287 397 V HA -0.209 3.915 4.120 0.007 0.000 0.248 397 V C 2.460 178.424 176.094 -0.217 0.000 1.053 397 V CA 2.444 64.563 62.300 -0.301 0.000 1.027 397 V CB -0.523 31.146 31.823 -0.257 0.000 0.646 397 V HN 0.507 nan 8.190 nan 0.000 0.447 398 D N -0.451 119.819 120.400 -0.216 0.000 2.117 398 D HA -0.188 4.456 4.640 0.007 0.000 0.197 398 D C 1.950 178.103 176.300 -0.244 0.000 0.987 398 D CA 1.131 55.005 54.000 -0.211 0.000 0.829 398 D CB -0.113 40.569 40.800 -0.195 0.000 0.961 398 D HN 0.263 nan 8.370 nan 0.000 0.460 399 L N 0.064 121.147 121.223 -0.234 0.000 2.046 399 L HA 0.110 4.455 4.340 0.007 0.000 0.208 399 L C 2.254 179.049 176.870 -0.125 0.000 1.077 399 L CA 2.222 56.967 54.840 -0.158 0.000 0.747 399 L CB -1.062 40.932 42.059 -0.108 0.000 0.896 399 L HN 0.185 nan 8.230 nan 0.000 0.432 400 G N -0.946 107.773 108.800 -0.136 0.000 2.418 400 G HA2 -0.252 3.712 3.960 0.007 0.000 0.217 400 G HA3 -0.252 3.712 3.960 0.007 0.000 0.217 400 G C 1.685 176.531 174.900 -0.090 0.000 1.158 400 G CA 0.738 45.777 45.100 -0.103 0.000 0.771 400 G HN 0.389 nan 8.290 nan 0.000 0.545 401 K N 0.061 120.394 120.400 -0.112 0.000 2.063 401 K HA -0.067 4.257 4.320 0.007 0.000 0.208 401 K C 2.724 179.270 176.600 -0.089 0.000 1.048 401 K CA 1.046 57.276 56.287 -0.095 0.000 0.928 401 K CB -0.154 32.282 32.500 -0.107 0.000 0.713 401 K HN 0.178 nan 8.250 nan 0.000 0.442 402 R N 0.228 120.651 120.500 -0.129 0.000 2.092 402 R HA -0.055 4.289 4.340 0.007 0.000 0.231 402 R C 2.393 178.681 176.300 -0.020 0.000 1.119 402 R CA 1.065 57.094 56.100 -0.118 0.000 0.970 402 R CB -0.288 29.859 30.300 -0.255 0.000 0.864 402 R HN 0.184 nan 8.270 nan 0.000 0.440 403 A N 1.311 124.118 122.820 -0.022 0.000 1.908 403 A HA -0.166 4.159 4.320 0.007 0.000 0.218 403 A C 2.128 179.755 177.584 0.072 0.000 1.181 403 A CA 1.309 53.363 52.037 0.027 0.000 0.627 403 A CB -0.488 18.509 19.000 -0.005 0.000 0.818 403 A HN 0.181 nan 8.150 nan 0.000 0.445 404 I N -0.347 120.236 120.570 0.021 0.000 2.179 404 I HA -0.268 3.906 4.170 0.007 0.000 0.242 404 I C 2.979 179.108 176.117 0.020 0.000 1.088 404 I CA 1.056 62.365 61.300 0.016 0.000 1.357 404 I CB -0.345 37.649 38.000 -0.011 0.000 1.051 404 I HN 0.357 nan 8.210 nan 0.000 0.409 405 A N 0.130 122.959 122.820 0.015 0.000 1.902 405 A HA -0.289 4.035 4.320 0.007 0.000 0.217 405 A C 2.303 179.904 177.584 0.028 0.000 1.181 405 A CA 1.612 53.653 52.037 0.007 0.000 0.623 405 A CB -1.078 17.917 19.000 -0.007 0.000 0.818 405 A HN 0.539 nan 8.150 nan 0.000 0.443 406 Y N 0.137 120.412 120.300 -0.042 0.000 2.128 406 Y HA -0.312 4.243 4.550 0.010 0.000 0.284 406 Y C 2.608 178.485 175.900 -0.037 0.000 1.154 406 Y CA 1.815 59.895 58.100 -0.033 0.000 1.149 406 Y CB -0.775 37.669 38.460 -0.026 0.000 0.976 406 Y HN 0.370 nan 8.280 nan 0.000 0.505 407 C N 0.841 120.173 119.300 0.053 0.000 2.413 407 C HA -0.191 4.274 4.460 0.007 0.000 0.276 407 C C 2.570 177.497 174.990 -0.106 0.000 1.248 407 C CA 1.561 60.556 59.018 -0.040 0.000 1.742 407 C CB -1.069 26.690 27.740 0.032 0.000 2.017 407 C HN 0.635 nan 8.230 nan 0.000 0.481 408 E N 0.508 120.664 120.200 -0.073 0.000 2.077 408 E HA -0.236 4.119 4.350 0.007 0.000 0.193 408 E C 2.194 178.731 176.600 -0.105 0.000 0.989 408 E CA 0.995 57.353 56.400 -0.070 0.000 0.800 408 E CB -0.229 29.443 29.700 -0.046 0.000 0.746 408 E HN 0.593 nan 8.360 nan 0.000 0.452 409 K N 0.679 120.992 120.400 -0.145 0.000 2.097 409 K HA -0.095 4.229 4.320 0.007 0.000 0.206 409 K C 1.030 177.505 176.600 -0.208 0.000 1.049 409 K CA 1.045 57.233 56.287 -0.165 0.000 0.933 409 K CB 0.174 32.568 32.500 -0.176 0.000 0.717 409 K HN 0.011 nan 8.250 nan 0.000 0.442 410 N N 0.400 118.918 118.700 -0.303 0.000 2.328 410 N HA 0.108 4.853 4.740 0.007 0.000 0.247 410 N C -0.934 174.475 175.510 -0.167 0.000 1.165 410 N CA -0.015 52.864 53.050 -0.285 0.000 0.873 410 N CB 1.174 39.360 38.487 -0.500 0.000 1.125 410 N HN 0.123 nan 8.380 nan 0.000 0.513 411 A N 1.629 124.377 122.820 -0.120 0.000 2.425 411 A HA 0.533 4.857 4.320 0.007 0.000 0.249 411 A C -1.181 176.379 177.584 -0.040 0.000 1.084 411 A CA -0.671 51.325 52.037 -0.068 0.000 0.781 411 A CB -0.430 18.538 19.000 -0.052 0.000 1.019 411 A HN 0.208 nan 8.150 nan 0.000 0.490 412 P HA 0.000 nan 4.420 nan 0.000 0.216 412 P CA 0.000 63.103 63.100 0.006 0.000 0.800 412 P CB 0.000 31.716 31.700 0.027 0.000 0.726