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 1miq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SENDVIELDD VANIMFYGEG EVGDNHQKFM LIFDTGSANL WVPSKKcNSS DATA SEQUENCE GcSIKNLYDS SKSKSYEKDG TKVDITYGSG TVKGFFSKDL VTLGHLSMPY DATA SEQUENCE KFIEVTDTDD LEPIYSSVEF DGILGLGWKD LSIGSIDPIV VELKNQNKID DATA SEQUENCE NALFTFYLPV HDVHAGYLTI GGIEEKFYEG NITYEKLNHD LYWQIDLDVH DATA SEQUENCE FGKQTMEKAN VIVDSGTTTI TAPSEFLNKF FANLNVIKVP FLPFYVTTcD DATA SEQUENCE NKEMPTLEFK SANNTYTLEP EYYMNPILEV DDTLcMITML PVDIDSNTFI DATA SEQUENCE LGDPFMRKYF TVFDYDKESV GFAIAKN 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 E N 0.665 120.884 120.200 0.030 0.000 2.150 2 E HA -0.137 4.215 4.350 0.004 0.000 0.193 2 E C 0.990 177.617 176.600 0.045 0.000 0.985 2 E CA 1.466 57.888 56.400 0.037 0.000 0.814 2 E CB -0.243 29.477 29.700 0.033 0.000 0.752 2 E HN 0.564 nan 8.360 nan 0.000 0.466 3 N N 1.032 119.763 118.700 0.053 0.000 2.173 3 N HA -0.114 4.629 4.740 0.004 0.000 0.184 3 N C 0.355 175.923 175.510 0.097 0.000 1.025 3 N CA 0.936 54.033 53.050 0.079 0.000 0.852 3 N CB -0.334 38.218 38.487 0.109 0.000 0.998 3 N HN 0.108 nan 8.380 nan 0.000 0.427 4 D N 2.050 122.493 120.400 0.071 0.000 2.494 4 D HA 0.190 4.833 4.640 0.004 0.000 0.217 4 D C -0.113 176.198 176.300 0.019 0.000 1.153 4 D CA -0.445 53.582 54.000 0.044 0.000 0.954 4 D CB 0.231 40.963 40.800 -0.114 0.000 1.034 4 D HN -0.008 nan 8.370 nan 0.000 0.518 5 V N 0.764 120.705 119.914 0.045 0.000 3.234 5 V HA 0.601 4.724 4.120 0.004 0.000 0.317 5 V C 0.116 176.241 176.094 0.052 0.000 1.147 5 V CA -0.938 61.393 62.300 0.051 0.000 1.037 5 V CB 1.730 33.586 31.823 0.056 0.000 1.148 5 V HN 0.257 nan 8.190 nan 0.000 0.455 6 I N 1.751 122.367 120.570 0.077 0.000 2.390 6 I HA 0.425 4.597 4.170 0.004 0.000 0.283 6 I C -0.068 176.094 176.117 0.076 0.000 1.016 6 I CA -0.401 60.952 61.300 0.088 0.000 1.151 6 I CB 1.366 39.456 38.000 0.151 0.000 1.293 6 I HN 0.753 nan 8.210 nan 0.000 0.458 7 E N 4.351 124.588 120.200 0.062 0.000 2.374 7 E HA 0.062 4.415 4.350 0.004 0.000 0.260 7 E C 0.673 177.310 176.600 0.061 0.000 1.101 7 E CA -0.301 56.133 56.400 0.056 0.000 0.907 7 E CB 1.542 31.271 29.700 0.049 0.000 1.014 7 E HN 0.455 nan 8.360 nan 0.000 0.427 8 L N 1.825 123.081 121.223 0.054 0.000 2.376 8 L HA -0.123 4.220 4.340 0.004 0.000 0.219 8 L C 1.242 178.144 176.870 0.052 0.000 1.133 8 L CA 1.315 56.186 54.840 0.052 0.000 0.816 8 L CB -0.020 42.066 42.059 0.045 0.000 0.933 8 L HN 0.369 nan 8.230 nan 0.000 0.449 9 D N -0.288 120.144 120.400 0.053 0.000 2.264 9 D HA -0.136 4.507 4.640 0.004 0.000 0.208 9 D C 1.157 177.494 176.300 0.062 0.000 0.966 9 D CA 0.895 54.928 54.000 0.054 0.000 0.864 9 D CB -0.018 40.814 40.800 0.054 0.000 0.933 9 D HN 0.425 nan 8.370 nan 0.000 0.499 10 D N -0.166 120.275 120.400 0.068 0.000 2.349 10 D HA -0.004 4.638 4.640 0.004 0.000 0.224 10 D C 1.471 177.830 176.300 0.098 0.000 1.029 10 D CA 0.169 54.220 54.000 0.085 0.000 0.879 10 D CB 0.997 41.848 40.800 0.084 0.000 0.906 10 D HN 0.122 nan 8.370 nan 0.000 0.528 11 V N 0.111 120.073 119.914 0.079 0.000 3.605 11 V HA 0.265 4.387 4.120 0.004 0.000 0.284 11 V C 0.703 176.827 176.094 0.050 0.000 1.386 11 V CA -0.009 62.336 62.300 0.075 0.000 1.053 11 V CB 0.619 32.482 31.823 0.068 0.000 0.857 11 V HN 0.077 nan 8.190 nan 0.000 0.436 12 A N 0.548 123.391 122.820 0.038 0.000 2.304 12 A HA 0.572 4.895 4.320 0.004 0.000 0.323 12 A C -0.287 177.299 177.584 0.004 0.000 1.195 12 A CA -0.457 51.585 52.037 0.009 0.000 0.826 12 A CB 0.354 19.350 19.000 -0.006 0.000 1.184 12 A HN 0.436 nan 8.150 nan 0.000 0.496 13 N N 1.294 119.981 118.700 -0.022 0.000 2.473 13 N HA 0.444 5.187 4.740 0.004 0.000 0.291 13 N C -0.948 174.513 175.510 -0.081 0.000 1.083 13 N CA -0.622 52.412 53.050 -0.026 0.000 0.951 13 N CB 0.917 39.379 38.487 -0.042 0.000 1.164 13 N HN 0.433 nan 8.380 nan 0.000 0.480 14 I N 2.629 123.148 120.570 -0.086 0.000 2.359 14 I HA 0.324 4.496 4.170 0.004 0.000 0.294 14 I C 0.051 176.001 176.117 -0.279 0.000 0.987 14 I CA -0.354 60.772 61.300 -0.290 0.000 1.225 14 I CB 1.093 38.846 38.000 -0.412 0.000 1.366 14 I HN 0.440 nan 8.210 nan 0.000 0.466 15 M N 6.344 125.724 119.600 -0.368 0.000 2.114 15 M HA 0.447 4.929 4.480 0.004 0.000 0.332 15 M C -1.169 174.897 176.300 -0.390 0.000 1.014 15 M CA -0.296 54.899 55.300 -0.175 0.000 0.956 15 M CB 1.123 33.752 32.600 0.048 0.000 1.551 15 M HN 0.205 nan 8.290 nan 0.000 0.427 16 F N 2.954 122.826 119.950 -0.131 0.000 2.415 16 F HA 0.438 4.967 4.527 0.003 0.000 0.348 16 F C -0.547 175.177 175.800 -0.127 0.000 1.119 16 F CA -0.626 57.275 58.000 -0.165 0.000 1.069 16 F CB 0.850 39.800 39.000 -0.083 0.000 1.124 16 F HN 0.395 nan 8.300 nan 0.000 0.472 17 Y N 1.739 121.900 120.300 -0.231 0.000 2.331 17 Y HA 0.575 5.127 4.550 0.004 0.000 0.326 17 Y C 0.072 175.915 175.900 -0.095 0.000 1.020 17 Y CA -1.457 56.532 58.100 -0.185 0.000 1.136 17 Y CB 1.938 40.182 38.460 -0.359 0.000 1.157 17 Y HN 0.624 nan 8.280 nan 0.000 0.444 18 G N 4.010 112.498 108.800 -0.520 0.000 3.453 18 G HA2 0.098 4.060 3.960 0.004 0.000 0.263 18 G HA3 0.098 4.060 3.960 0.004 0.000 0.263 18 G C 0.321 174.916 174.900 -0.508 0.000 1.060 18 G CA -0.145 44.703 45.100 -0.419 0.000 0.793 18 G HN 0.538 nan 8.290 nan 0.000 0.532 19 E N 0.659 120.314 120.200 -0.907 0.000 2.481 19 E HA 0.123 4.476 4.350 0.004 0.000 0.198 19 E C 1.485 177.925 176.600 -0.266 0.000 1.027 19 E CA -0.178 55.959 56.400 -0.438 0.000 0.900 19 E CB 0.771 30.397 29.700 -0.123 0.000 0.993 19 E HN 0.268 nan 8.360 nan 0.000 0.482 20 G N 1.154 109.714 108.800 -0.400 0.000 2.527 20 G HA2 0.270 4.233 3.960 0.004 0.000 0.248 20 G HA3 0.270 4.233 3.960 0.004 0.000 0.248 20 G C -0.274 174.659 174.900 0.055 0.000 1.231 20 G CA -0.247 44.878 45.100 0.042 0.000 0.838 20 G HN -0.065 nan 8.290 nan 0.000 0.570 21 E N -0.796 119.468 120.200 0.107 0.000 2.343 21 E HA 0.523 4.876 4.350 0.004 0.000 0.270 21 E C -1.274 175.413 176.600 0.146 0.000 0.895 21 E CA -0.838 55.645 56.400 0.139 0.000 0.767 21 E CB 2.918 32.670 29.700 0.087 0.000 1.248 21 E HN 0.232 nan 8.360 nan 0.000 0.440 22 V N 1.438 121.502 119.914 0.249 0.000 2.483 22 V HA 0.789 4.912 4.120 0.004 0.000 0.297 22 V C 0.175 176.436 176.094 0.278 0.000 1.027 22 V CA -0.122 62.237 62.300 0.099 0.000 0.855 22 V CB 1.106 32.773 31.823 -0.260 0.000 0.995 22 V HN 0.942 nan 8.190 nan 0.000 0.424 23 G N 4.204 113.143 108.800 0.233 0.000 2.570 23 G HA2 -0.002 3.961 3.960 0.004 0.000 0.686 23 G HA3 -0.002 3.961 3.960 0.004 0.000 0.686 23 G C -0.332 174.631 174.900 0.105 0.000 1.257 23 G CA -0.090 45.168 45.100 0.263 0.000 0.846 23 G HN 0.949 nan 8.290 nan 0.000 0.627 24 D N -1.418 119.023 120.400 0.069 0.000 2.358 24 D HA 0.055 4.698 4.640 0.004 0.000 0.224 24 D C 0.908 177.117 176.300 -0.152 0.000 1.123 24 D CA 0.354 54.330 54.000 -0.041 0.000 0.833 24 D CB -0.847 39.961 40.800 0.012 0.000 0.946 24 D HN 0.775 nan 8.370 nan 0.000 0.505 25 N N -0.754 117.882 118.700 -0.106 0.000 2.351 25 N HA 0.068 4.810 4.740 0.004 0.000 0.254 25 N C -0.640 174.875 175.510 0.008 0.000 1.241 25 N CA -0.701 52.312 53.050 -0.062 0.000 0.883 25 N CB -0.449 38.062 38.487 0.039 0.000 1.202 25 N HN -0.065 nan 8.380 nan 0.000 0.512 26 H N -0.828 118.269 119.070 0.044 0.000 2.862 26 H HA -0.168 4.391 4.556 0.004 0.000 0.290 26 H C -0.853 174.452 175.328 -0.039 0.000 1.211 26 H CA 0.591 56.645 56.048 0.011 0.000 1.140 26 H CB -1.987 27.774 29.762 -0.002 0.000 1.341 26 H HN 0.595 nan 8.280 nan 0.000 0.392 27 Q N 1.273 121.092 119.800 0.031 0.000 2.296 27 Q HA 0.256 4.598 4.340 0.004 0.000 0.263 27 Q C 0.148 175.956 176.000 -0.320 0.000 1.026 27 Q CA 0.004 55.718 55.803 -0.148 0.000 0.912 27 Q CB 1.118 29.810 28.738 -0.077 0.000 1.198 27 Q HN 0.300 nan 8.270 nan 0.000 0.407 28 K N 2.248 122.391 120.400 -0.427 0.000 2.118 28 K HA 0.485 4.807 4.320 0.004 0.000 0.267 28 K C -0.874 175.289 176.600 -0.728 0.000 0.991 28 K CA -0.240 55.817 56.287 -0.382 0.000 0.916 28 K CB 0.840 33.209 32.500 -0.218 0.000 1.041 28 K HN 0.335 nan 8.250 nan 0.000 0.455 29 F N 0.952 120.840 119.950 -0.104 0.000 2.603 29 F HA 0.381 4.910 4.527 0.004 0.000 0.317 29 F C -0.112 175.596 175.800 -0.154 0.000 1.066 29 F CA -1.234 56.700 58.000 -0.110 0.000 0.941 29 F CB 1.484 40.417 39.000 -0.111 0.000 1.291 29 F HN 0.264 nan 8.300 nan 0.000 0.472 30 M N 3.702 123.352 119.600 0.083 0.000 2.063 30 M HA 0.513 4.996 4.480 0.004 0.000 0.348 30 M C -1.844 174.476 176.300 0.034 0.000 1.180 30 M CA 0.010 55.326 55.300 0.025 0.000 1.059 30 M CB 0.017 32.663 32.600 0.076 0.000 1.544 30 M HN 0.439 nan 8.290 nan 0.000 0.447 31 L N 6.777 127.949 121.223 -0.084 0.000 2.331 31 L HA 0.664 5.007 4.340 0.004 0.000 0.275 31 L C -0.332 176.315 176.870 -0.372 0.000 1.022 31 L CA -1.014 53.715 54.840 -0.185 0.000 0.812 31 L CB 1.572 43.528 42.059 -0.172 0.000 1.257 31 L HN 0.731 nan 8.230 nan 0.000 0.435 32 I N -1.685 118.598 120.570 -0.480 0.000 2.525 32 I HA 0.500 4.673 4.170 0.004 0.000 0.301 32 I C -0.904 174.923 176.117 -0.484 0.000 0.992 32 I CA -0.521 60.374 61.300 -0.675 0.000 1.162 32 I CB 1.505 38.957 38.000 -0.913 0.000 1.332 32 I HN 0.298 nan 8.210 nan 0.000 0.458 33 F N 2.628 122.430 119.950 -0.246 0.000 2.396 33 F HA 0.310 4.840 4.527 0.004 0.000 0.343 33 F C 0.127 175.824 175.800 -0.173 0.000 1.104 33 F CA -0.285 57.610 58.000 -0.175 0.000 1.161 33 F CB 1.091 40.022 39.000 -0.115 0.000 1.146 33 F HN 0.554 nan 8.300 nan 0.000 0.522 34 D N 1.629 122.090 120.400 0.102 0.000 2.505 34 D HA 0.130 4.772 4.640 0.004 0.000 0.250 34 D C 0.616 176.971 176.300 0.093 0.000 1.164 34 D CA -0.525 53.514 54.000 0.066 0.000 0.870 34 D CB 1.342 42.212 40.800 0.117 0.000 1.160 34 D HN 0.540 nan 8.370 nan 0.000 0.549 35 T N 0.015 114.618 114.554 0.081 0.000 3.160 35 T HA 0.129 4.482 4.350 0.004 0.000 0.257 35 T C 1.534 176.354 174.700 0.200 0.000 1.147 35 T CA 0.320 62.528 62.100 0.180 0.000 1.064 35 T CB 0.158 69.126 68.868 0.166 0.000 0.949 35 T HN 0.331 nan 8.240 nan 0.000 0.526 36 G N 0.957 109.794 108.800 0.062 0.000 3.189 36 G HA2 0.442 4.404 3.960 0.004 0.000 0.225 36 G HA3 0.442 4.404 3.960 0.004 0.000 0.225 36 G C 0.187 175.064 174.900 -0.039 0.000 1.159 36 G CA 0.046 45.081 45.100 -0.108 0.000 0.763 36 G HN 0.755 nan 8.290 nan 0.000 0.549 37 S N -2.527 113.235 115.700 0.103 0.000 2.588 37 S HA 0.639 5.111 4.470 0.004 0.000 0.269 37 S C 0.326 175.029 174.600 0.172 0.000 1.157 37 S CA 0.028 58.309 58.200 0.135 0.000 0.824 37 S CB 1.538 64.811 63.200 0.122 0.000 1.126 37 S HN 0.459 nan 8.310 nan 0.000 0.464 38 A N 0.724 123.645 122.820 0.168 0.000 2.195 38 A HA 0.354 4.677 4.320 0.004 0.000 0.210 38 A C 0.384 178.089 177.584 0.202 0.000 1.165 38 A CA 0.062 52.196 52.037 0.161 0.000 0.806 38 A CB -0.826 18.256 19.000 0.136 0.000 0.847 38 A HN 0.786 nan 8.150 nan 0.000 0.482 39 N N -0.403 118.435 118.700 0.230 0.000 2.513 39 N HA 0.463 5.205 4.740 0.004 0.000 0.274 39 N C -0.798 174.906 175.510 0.325 0.000 1.189 39 N CA -0.308 52.916 53.050 0.290 0.000 0.975 39 N CB 1.196 39.861 38.487 0.297 0.000 1.157 39 N HN 0.223 nan 8.380 nan 0.000 0.465 40 L N 2.754 124.194 121.223 0.361 0.000 2.313 40 L HA 0.643 4.985 4.340 0.004 0.000 0.283 40 L C -1.407 175.678 176.870 0.358 0.000 1.013 40 L CA -0.617 54.402 54.840 0.299 0.000 0.816 40 L CB 0.377 42.665 42.059 0.382 0.000 1.236 40 L HN 0.667 nan 8.230 nan 0.000 0.419 41 W N 5.657 127.014 121.300 0.097 0.000 3.033 41 W HA 0.795 5.458 4.660 0.005 0.000 0.336 41 W C -1.844 174.625 176.519 -0.084 0.000 1.173 41 W CA -1.023 56.351 57.345 0.049 0.000 1.185 41 W CB 0.929 30.413 29.460 0.040 0.000 1.425 41 W HN 0.590 nan 8.180 nan 0.000 0.536 42 V N -1.439 118.552 119.914 0.127 0.000 3.007 42 V HA 0.660 4.783 4.120 0.004 0.000 0.311 42 V C -2.786 173.418 176.094 0.182 0.000 1.120 42 V CA -2.917 59.278 62.300 -0.174 0.000 0.980 42 V CB 1.804 33.149 31.823 -0.797 0.000 1.033 42 V HN 0.362 nan 8.190 nan 0.000 0.429 43 P HA 0.290 nan 4.420 nan 0.000 0.275 43 P C -0.247 177.171 177.300 0.197 0.000 1.227 43 P CA 0.301 63.562 63.100 0.269 0.000 0.781 43 P CB 1.226 33.118 31.700 0.319 0.000 0.906 44 S N 1.462 117.255 115.700 0.155 0.000 2.646 44 S HA 0.182 4.654 4.470 0.004 0.000 0.276 44 S C 1.333 176.026 174.600 0.155 0.000 1.222 44 S CA -0.610 57.693 58.200 0.172 0.000 1.014 44 S CB 0.453 63.705 63.200 0.088 0.000 0.991 44 S HN 0.393 nan 8.310 nan 0.000 0.533 45 K N 1.446 121.927 120.400 0.135 0.000 2.211 45 K HA 0.020 4.342 4.320 0.004 0.000 0.203 45 K C 1.421 178.075 176.600 0.090 0.000 1.050 45 K CA 1.148 57.488 56.287 0.089 0.000 0.945 45 K CB -0.080 32.439 32.500 0.030 0.000 0.732 45 K HN 0.509 nan 8.250 nan 0.000 0.451 46 K N 0.111 120.583 120.400 0.121 0.000 2.486 46 K HA -0.025 4.298 4.320 0.004 0.000 0.194 46 K C 0.454 177.119 176.600 0.108 0.000 1.033 46 K CA -0.073 56.291 56.287 0.129 0.000 1.004 46 K CB -0.071 32.557 32.500 0.215 0.000 0.798 46 K HN 0.161 nan 8.250 nan 0.000 0.495 47 c N 3.071 121.729 118.600 0.098 0.000 2.592 47 c HA 0.012 4.584 4.570 0.004 0.000 0.408 47 c C 0.594 174.724 174.090 0.065 0.000 1.436 47 c CA -0.336 56.039 56.329 0.077 0.000 1.595 47 c CB -0.819 41.744 42.510 0.089 0.000 2.487 47 c HN 0.411 nan 8.230 nan 0.000 0.610 48 N N 4.338 123.069 118.700 0.051 0.000 2.451 48 N HA 0.119 4.861 4.740 0.004 0.000 0.264 48 N C -0.456 175.076 175.510 0.036 0.000 1.167 48 N CA 0.045 53.120 53.050 0.042 0.000 0.898 48 N CB 0.663 39.171 38.487 0.035 0.000 1.176 48 N HN 0.568 nan 8.380 nan 0.000 0.507 49 S N -0.596 115.132 115.700 0.047 0.000 2.600 49 S HA 0.222 4.694 4.470 0.004 0.000 0.300 49 S C 1.345 175.983 174.600 0.064 0.000 1.087 49 S CA -0.684 57.546 58.200 0.050 0.000 0.965 49 S CB 2.141 65.371 63.200 0.049 0.000 1.089 49 S HN 0.350 nan 8.310 nan 0.000 0.496 50 S N 2.172 117.907 115.700 0.058 0.000 2.356 50 S HA -0.071 4.401 4.470 0.004 0.000 0.223 50 S C 1.999 176.634 174.600 0.058 0.000 1.032 50 S CA 1.646 59.875 58.200 0.049 0.000 1.005 50 S CB -1.161 62.062 63.200 0.038 0.000 0.867 50 S HN 0.879 nan 8.310 nan 0.000 0.449 51 G N 0.312 109.175 108.800 0.104 0.000 2.450 51 G HA2 -0.205 3.758 3.960 0.004 0.000 0.220 51 G HA3 -0.205 3.758 3.960 0.004 0.000 0.220 51 G C 1.527 176.467 174.900 0.067 0.000 1.130 51 G CA 1.013 46.178 45.100 0.108 0.000 0.760 51 G HN 0.649 nan 8.290 nan 0.000 0.557 52 c N 1.534 120.237 118.600 0.173 0.000 2.449 52 c HA 0.041 4.613 4.570 0.004 0.000 0.283 52 c C 3.213 177.337 174.090 0.056 0.000 1.453 52 c CA 1.040 57.462 56.329 0.155 0.000 1.779 52 c CB -0.962 41.647 42.510 0.165 0.000 1.779 52 c HN 0.605 nan 8.230 nan 0.000 0.546 53 S N 1.218 116.934 115.700 0.027 0.000 2.555 53 S HA 0.005 4.478 4.470 0.004 0.000 0.230 53 S C 1.094 175.681 174.600 -0.021 0.000 0.978 53 S CA 0.827 59.032 58.200 0.008 0.000 0.934 53 S CB -0.685 62.520 63.200 0.008 0.000 0.766 53 S HN 0.815 nan 8.310 nan 0.000 0.533 54 I N -2.780 117.756 120.570 -0.057 0.000 3.936 54 I HA 0.503 4.675 4.170 0.004 0.000 0.330 54 I C -0.468 175.587 176.117 -0.104 0.000 1.509 54 I CA -0.782 60.468 61.300 -0.083 0.000 1.126 54 I CB 0.320 38.254 38.000 -0.110 0.000 1.115 54 I HN -0.094 nan 8.210 nan 0.000 0.424 55 K N 1.840 122.198 120.400 -0.071 0.000 2.221 55 K HA 0.442 4.765 4.320 0.004 0.000 0.243 55 K C -0.713 175.905 176.600 0.030 0.000 0.968 55 K CA -0.747 55.512 56.287 -0.047 0.000 0.846 55 K CB 1.151 33.635 32.500 -0.027 0.000 1.141 55 K HN 0.054 nan 8.250 nan 0.000 0.434 56 N N 2.029 120.769 118.700 0.066 0.000 2.470 56 N HA 0.176 4.918 4.740 0.004 0.000 0.268 56 N C -0.320 175.375 175.510 0.308 0.000 1.136 56 N CA -0.036 53.070 53.050 0.093 0.000 0.961 56 N CB 0.713 39.170 38.487 -0.052 0.000 1.067 56 N HN 0.273 nan 8.380 nan 0.000 0.468 57 L N 2.497 123.878 121.223 0.262 0.000 2.309 57 L HA 0.323 4.665 4.340 0.004 0.000 0.282 57 L C -0.012 177.121 176.870 0.437 0.000 1.036 57 L CA -1.081 53.949 54.840 0.317 0.000 0.806 57 L CB 0.916 43.076 42.059 0.169 0.000 1.220 57 L HN 0.490 nan 8.230 nan 0.000 0.429 58 Y N 2.763 123.257 120.300 0.325 0.000 2.377 58 Y HA 0.104 4.656 4.550 0.004 0.000 0.330 58 Y C -0.132 175.874 175.900 0.176 0.000 1.108 58 Y CA -0.125 58.175 58.100 0.332 0.000 1.308 58 Y CB 0.862 39.361 38.460 0.066 0.000 1.216 58 Y HN 0.476 nan 8.280 nan 0.000 0.518 59 D N 4.347 124.432 120.400 -0.524 0.000 2.462 59 D HA 0.091 4.733 4.640 0.004 0.000 0.249 59 D C 0.725 176.535 176.300 -0.816 0.000 1.117 59 D CA 0.066 53.761 54.000 -0.508 0.000 0.900 59 D CB 1.033 41.714 40.800 -0.198 0.000 1.039 59 D HN 0.764 nan 8.370 nan 0.000 0.516 60 S N 1.477 116.573 115.700 -1.008 0.000 2.400 60 S HA -0.232 4.241 4.470 0.004 0.000 0.232 60 S C 1.929 176.258 174.600 -0.452 0.000 1.025 60 S CA 1.355 59.023 58.200 -0.886 0.000 0.993 60 S CB -0.376 62.086 63.200 -1.230 0.000 0.808 60 S HN 0.392 nan 8.310 nan 0.000 0.478 61 S N 1.685 117.211 115.700 -0.289 0.000 2.469 61 S HA 0.024 4.496 4.470 0.004 0.000 0.238 61 S C 1.463 176.032 174.600 -0.052 0.000 0.998 61 S CA 0.460 58.596 58.200 -0.106 0.000 0.957 61 S CB -0.382 62.776 63.200 -0.070 0.000 0.764 61 S HN 0.469 nan 8.310 nan 0.000 0.514 62 K N 1.015 121.364 120.400 -0.085 0.000 2.374 62 K HA 0.301 4.623 4.320 0.004 0.000 0.196 62 K C 0.141 176.751 176.600 0.017 0.000 1.023 62 K CA 0.040 56.310 56.287 -0.028 0.000 1.103 62 K CB 0.518 32.993 32.500 -0.042 0.000 0.848 62 K HN 0.338 nan 8.250 nan 0.000 0.528 63 S N 0.583 116.311 115.700 0.046 0.000 2.519 63 S HA 0.284 4.756 4.470 0.004 0.000 0.309 63 S C 0.745 175.442 174.600 0.162 0.000 1.100 63 S CA -0.625 57.646 58.200 0.119 0.000 1.059 63 S CB 1.342 64.658 63.200 0.193 0.000 1.008 63 S HN 0.038 nan 8.310 nan 0.000 0.478 64 K N 1.826 122.302 120.400 0.127 0.000 2.057 64 K HA -0.036 4.286 4.320 0.004 0.000 0.206 64 K C 1.516 178.202 176.600 0.143 0.000 1.050 64 K CA 1.458 57.816 56.287 0.119 0.000 0.935 64 K CB -0.150 32.399 32.500 0.082 0.000 0.715 64 K HN 0.690 nan 8.250 nan 0.000 0.439 65 S N 0.396 116.189 115.700 0.155 0.000 2.743 65 S HA -0.017 4.456 4.470 0.004 0.000 0.230 65 S C 0.034 174.771 174.600 0.228 0.000 0.950 65 S CA -0.612 57.682 58.200 0.155 0.000 0.976 65 S CB -0.658 62.619 63.200 0.129 0.000 0.779 65 S HN 0.237 nan 8.310 nan 0.000 0.487 66 Y N 2.602 122.993 120.300 0.150 0.000 2.377 66 Y HA 0.397 4.949 4.550 0.004 0.000 0.330 66 Y C 0.016 175.994 175.900 0.130 0.000 1.108 66 Y CA -0.807 57.406 58.100 0.189 0.000 1.308 66 Y CB 0.384 38.973 38.460 0.215 0.000 1.216 66 Y HN 0.254 nan 8.280 nan 0.000 0.518 67 E N 6.400 126.293 120.200 -0.512 0.000 2.191 67 E HA 0.193 4.545 4.350 0.004 0.000 0.263 67 E C -1.026 175.043 176.600 -0.885 0.000 0.881 67 E CA -1.107 54.933 56.400 -0.600 0.000 0.757 67 E CB 1.151 30.711 29.700 -0.234 0.000 1.147 67 E HN 0.682 nan 8.360 nan 0.000 0.414 68 K N 2.494 122.376 120.400 -0.864 0.000 2.355 68 K HA 0.068 4.390 4.320 0.004 0.000 0.270 68 K C -0.095 176.413 176.600 -0.152 0.000 1.003 68 K CA -0.063 55.984 56.287 -0.400 0.000 0.957 68 K CB 1.179 33.600 32.500 -0.130 0.000 0.939 68 K HN 0.376 nan 8.250 nan 0.000 0.482 69 D N 1.331 121.733 120.400 0.003 0.000 3.081 69 D HA 0.074 4.717 4.640 0.004 0.000 0.243 69 D C 1.105 177.440 176.300 0.058 0.000 1.388 69 D CA 1.211 55.223 54.000 0.021 0.000 1.245 69 D CB 0.080 40.912 40.800 0.053 0.000 1.319 69 D HN 0.828 nan 8.370 nan 0.000 0.377 70 G N 0.562 109.447 108.800 0.142 0.000 2.205 70 G HA2 -0.249 3.713 3.960 0.004 0.000 0.261 70 G HA3 -0.249 3.713 3.960 0.004 0.000 0.261 70 G C 0.461 175.409 174.900 0.080 0.000 0.980 70 G CA 0.844 45.940 45.100 -0.007 0.000 0.632 70 G HN 0.470 nan 8.290 nan 0.000 0.533 71 T N 3.227 117.884 114.554 0.172 0.000 2.829 71 T HA 0.329 4.681 4.350 0.004 0.000 0.293 71 T C 0.833 175.642 174.700 0.182 0.000 0.970 71 T CA 0.233 62.437 62.100 0.175 0.000 1.168 71 T CB 0.777 69.788 68.868 0.237 0.000 0.911 71 T HN 0.202 nan 8.240 nan 0.000 0.535 72 K N 2.290 122.753 120.400 0.104 0.000 2.469 72 K HA 0.323 4.646 4.320 0.004 0.000 0.274 72 K C -0.135 176.452 176.600 -0.021 0.000 0.983 72 K CA -0.030 56.293 56.287 0.060 0.000 0.974 72 K CB 0.922 33.443 32.500 0.036 0.000 0.913 72 K HN 0.471 nan 8.250 nan 0.000 0.493 73 V N 2.208 122.047 119.914 -0.124 0.000 3.036 73 V HA 0.293 4.415 4.120 0.004 0.000 0.288 73 V C -2.085 173.870 176.094 -0.232 0.000 1.407 73 V CA -0.834 61.336 62.300 -0.216 0.000 0.983 73 V CB 2.421 33.937 31.823 -0.511 0.000 1.128 73 V HN 0.727 nan 8.190 nan 0.000 0.439 74 D N 5.350 125.640 120.400 -0.182 0.000 2.481 74 D HA 0.765 5.407 4.640 0.004 0.000 0.244 74 D C -0.477 175.711 176.300 -0.186 0.000 1.057 74 D CA 0.164 54.054 54.000 -0.184 0.000 0.848 74 D CB 2.141 42.866 40.800 -0.126 0.000 1.388 74 D HN 0.938 nan 8.370 nan 0.000 0.475 75 I N -2.393 118.044 120.570 -0.223 0.000 2.686 75 I HA 0.654 4.826 4.170 0.004 0.000 0.295 75 I C -0.822 175.156 176.117 -0.232 0.000 1.114 75 I CA -0.692 60.471 61.300 -0.228 0.000 1.038 75 I CB 2.546 40.391 38.000 -0.259 0.000 1.238 75 I HN -0.008 nan 8.210 nan 0.000 0.420 76 T N 3.803 118.211 114.554 -0.243 0.000 2.807 76 T HA 0.597 4.949 4.350 0.004 0.000 0.279 76 T C -0.976 173.564 174.700 -0.267 0.000 0.993 76 T CA -0.257 61.744 62.100 -0.165 0.000 0.970 76 T CB 0.904 69.720 68.868 -0.087 0.000 0.950 76 T HN 0.430 nan 8.240 nan 0.000 0.441 77 Y N 0.019 120.318 120.300 -0.001 0.000 2.631 77 Y HA 0.536 5.088 4.550 0.003 0.000 0.328 77 Y C 1.730 177.643 175.900 0.023 0.000 1.118 77 Y CA -0.819 57.297 58.100 0.027 0.000 1.206 77 Y CB 0.772 39.266 38.460 0.057 0.000 1.337 77 Y HN 0.721 nan 8.280 nan 0.000 0.515 78 G N -0.403 108.519 108.800 0.203 0.000 2.475 78 G HA2 -0.222 3.741 3.960 0.004 0.000 0.220 78 G HA3 -0.222 3.741 3.960 0.004 0.000 0.220 78 G C 1.355 176.324 174.900 0.115 0.000 1.125 78 G CA 1.409 46.582 45.100 0.120 0.000 0.755 78 G HN 0.540 nan 8.290 nan 0.000 0.565 79 S N -0.185 115.601 115.700 0.144 0.000 2.561 79 S HA 0.425 4.898 4.470 0.004 0.000 0.225 79 S C 0.926 175.591 174.600 0.108 0.000 0.977 79 S CA 0.687 58.954 58.200 0.113 0.000 0.926 79 S CB 0.024 63.286 63.200 0.104 0.000 0.769 79 S HN 1.095 nan 8.310 nan 0.000 0.533 80 G N -0.210 108.663 108.800 0.121 0.000 2.361 80 G HA2 0.137 4.099 3.960 0.004 0.000 0.331 80 G HA3 0.137 4.099 3.960 0.004 0.000 0.331 80 G C -1.031 173.916 174.900 0.077 0.000 1.324 80 G CA -0.990 44.156 45.100 0.077 0.000 0.984 80 G HN 0.025 nan 8.290 nan 0.000 0.586 81 T N 0.127 114.683 114.554 0.002 0.000 2.867 81 T HA 0.715 5.068 4.350 0.004 0.000 0.282 81 T C 0.431 175.047 174.700 -0.140 0.000 1.000 81 T CA 0.172 62.239 62.100 -0.054 0.000 1.042 81 T CB 1.392 70.220 68.868 -0.067 0.000 0.973 81 T HN 1.732 nan 8.240 nan 0.000 0.465 82 V N 0.581 120.350 119.914 -0.241 0.000 2.864 82 V HA 0.802 4.925 4.120 0.004 0.000 0.314 82 V C -0.993 174.884 176.094 -0.362 0.000 1.073 82 V CA -1.125 60.927 62.300 -0.412 0.000 0.956 82 V CB 1.809 33.131 31.823 -0.834 0.000 1.023 82 V HN 0.797 nan 8.190 nan 0.000 0.435 83 K N 2.249 122.455 120.400 -0.322 0.000 2.371 83 K HA 0.913 5.235 4.320 0.004 0.000 0.251 83 K C -0.050 176.400 176.600 -0.249 0.000 0.934 83 K CA -0.280 55.859 56.287 -0.247 0.000 0.798 83 K CB 2.435 34.844 32.500 -0.151 0.000 1.204 83 K HN 1.217 nan 8.250 nan 0.000 0.427 84 G N 1.408 110.062 108.800 -0.243 0.000 2.604 84 G HA2 0.593 4.555 3.960 0.004 0.000 0.242 84 G HA3 0.593 4.555 3.960 0.004 0.000 0.242 84 G C -1.829 172.978 174.900 -0.156 0.000 1.208 84 G CA -0.728 44.220 45.100 -0.253 0.000 0.912 84 G HN 0.519 nan 8.290 nan 0.000 0.502 85 F N -1.733 118.111 119.950 -0.176 0.000 2.645 85 F HA 0.822 5.351 4.527 0.004 0.000 0.310 85 F C -1.019 174.662 175.800 -0.199 0.000 1.102 85 F CA -1.849 56.047 58.000 -0.172 0.000 0.952 85 F CB 1.122 40.094 39.000 -0.046 0.000 1.326 85 F HN 0.405 nan 8.300 nan 0.000 0.456 86 F N 1.091 121.114 119.950 0.122 0.000 2.410 86 F HA 0.589 5.119 4.527 0.005 0.000 0.334 86 F C 0.586 176.371 175.800 -0.025 0.000 1.134 86 F CA 0.346 58.307 58.000 -0.064 0.000 1.227 86 F CB 1.399 40.355 39.000 -0.074 0.000 1.194 86 F HN 0.599 nan 8.300 nan 0.000 0.571 87 S N 1.332 116.961 115.700 -0.117 0.000 2.570 87 S HA 0.424 4.896 4.470 0.004 0.000 0.270 87 S C -1.377 172.925 174.600 -0.497 0.000 1.149 87 S CA -1.076 57.008 58.200 -0.193 0.000 0.837 87 S CB 2.317 65.439 63.200 -0.130 0.000 1.124 87 S HN 0.535 nan 8.310 nan 0.000 0.465 88 K N 1.261 121.572 120.400 -0.149 0.000 2.371 88 K HA 0.698 5.020 4.320 0.004 0.000 0.251 88 K C -1.983 174.787 176.600 0.284 0.000 0.934 88 K CA -0.415 55.869 56.287 -0.005 0.000 0.798 88 K CB 1.655 34.134 32.500 -0.035 0.000 1.204 88 K HN 0.640 nan 8.250 nan 0.000 0.427 89 D N 2.234 122.905 120.400 0.452 0.000 2.692 89 D HA 0.180 4.823 4.640 0.004 0.000 0.290 89 D C -1.640 174.856 176.300 0.327 0.000 1.281 89 D CA -0.603 53.670 54.000 0.454 0.000 0.804 89 D CB 1.253 42.435 40.800 0.638 0.000 1.331 89 D HN 0.426 nan 8.370 nan 0.000 0.432 90 L N 1.368 122.737 121.223 0.243 0.000 2.462 90 L HA 0.315 4.658 4.340 0.004 0.000 0.272 90 L C -0.655 176.293 176.870 0.130 0.000 1.166 90 L CA 0.287 55.226 54.840 0.164 0.000 0.880 90 L CB 0.495 42.627 42.059 0.121 0.000 1.142 90 L HN 0.166 nan 8.230 nan 0.000 0.473 91 V N 4.346 124.326 119.914 0.110 0.000 2.459 91 V HA 0.568 4.690 4.120 0.004 0.000 0.295 91 V C 0.010 176.126 176.094 0.037 0.000 1.029 91 V CA -0.527 61.805 62.300 0.053 0.000 0.874 91 V CB 1.890 33.747 31.823 0.057 0.000 0.985 91 V HN 0.838 nan 8.190 nan 0.000 0.438 92 T N 6.346 120.925 114.554 0.042 0.000 2.841 92 T HA 0.652 5.005 4.350 0.004 0.000 0.285 92 T C -0.691 174.051 174.700 0.069 0.000 0.991 92 T CA -0.339 61.788 62.100 0.044 0.000 0.966 92 T CB 1.038 69.940 68.868 0.057 0.000 0.962 92 T HN 0.380 nan 8.240 nan 0.000 0.438 93 L N 3.251 124.496 121.223 0.036 0.000 2.415 93 L HA 0.563 4.905 4.340 0.004 0.000 0.268 93 L C 1.169 178.042 176.870 0.005 0.000 0.984 93 L CA -0.579 54.304 54.840 0.071 0.000 0.853 93 L CB 1.014 43.069 42.059 -0.007 0.000 1.215 93 L HN 0.990 nan 8.230 nan 0.000 0.419 94 G N 2.500 111.361 108.800 0.102 0.000 2.620 94 G HA2 -0.377 3.585 3.960 0.004 0.000 0.315 94 G HA3 -0.377 3.585 3.960 0.004 0.000 0.315 94 G C 0.693 175.640 174.900 0.078 0.000 1.179 94 G CA 0.684 45.840 45.100 0.094 0.000 0.971 94 G HN 0.890 nan 8.290 nan 0.000 0.544 95 H N 0.717 119.830 119.070 0.071 0.000 2.586 95 H HA 0.536 5.095 4.556 0.004 0.000 0.273 95 H C 0.973 176.330 175.328 0.048 0.000 0.997 95 H CA 0.130 56.214 56.048 0.059 0.000 1.177 95 H CB 0.020 29.812 29.762 0.050 0.000 1.471 95 H HN 0.428 nan 8.280 nan 0.000 0.538 96 L N 2.305 123.365 121.223 -0.272 0.000 2.322 96 L HA 0.422 4.764 4.340 0.004 0.000 0.279 96 L C -0.072 176.766 176.870 -0.053 0.000 1.036 96 L CA -0.738 54.011 54.840 -0.153 0.000 0.807 96 L CB 1.844 43.764 42.059 -0.232 0.000 1.226 96 L HN 0.252 nan 8.230 nan 0.000 0.433 97 S N 3.347 119.040 115.700 -0.012 0.000 2.542 97 S HA 0.830 5.302 4.470 0.004 0.000 0.276 97 S C -0.866 173.748 174.600 0.023 0.000 1.148 97 S CA -0.938 57.269 58.200 0.010 0.000 0.886 97 S CB 2.046 65.266 63.200 0.033 0.000 1.109 97 S HN 0.737 nan 8.310 nan 0.000 0.458 98 M N -0.586 119.036 119.600 0.037 0.000 2.605 98 M HA 0.604 5.086 4.480 0.004 0.000 0.281 98 M C -3.503 172.865 176.300 0.113 0.000 1.166 98 M CA -1.536 53.800 55.300 0.060 0.000 0.875 98 M CB 1.484 34.108 32.600 0.039 0.000 1.732 98 M HN 0.344 nan 8.290 nan 0.000 0.504 99 P HA 0.212 nan 4.420 nan 0.000 0.268 99 P C -2.014 175.439 177.300 0.255 0.000 1.204 99 P CA 0.517 63.719 63.100 0.170 0.000 0.768 99 P CB 0.009 31.779 31.700 0.116 0.000 0.842 100 Y N 1.805 122.184 120.300 0.131 0.000 2.513 100 Y HA 0.372 4.924 4.550 0.004 0.000 0.340 100 Y C -0.600 175.431 175.900 0.219 0.000 1.055 100 Y CA -1.334 56.847 58.100 0.136 0.000 1.020 100 Y CB 1.870 40.399 38.460 0.114 0.000 1.301 100 Y HN 0.134 nan 8.280 nan 0.000 0.453 101 K N 6.278 126.395 120.400 -0.471 0.000 2.258 101 K HA 0.465 4.788 4.320 0.004 0.000 0.284 101 K C -1.431 174.880 176.600 -0.481 0.000 1.051 101 K CA -0.192 55.840 56.287 -0.426 0.000 0.923 101 K CB 0.294 32.538 32.500 -0.428 0.000 1.046 101 K HN 0.553 nan 8.250 nan 0.000 0.474 102 F N 2.137 121.993 119.950 -0.158 0.000 2.706 102 F HA 0.581 5.111 4.527 0.003 0.000 0.328 102 F C -1.020 174.866 175.800 0.144 0.000 1.123 102 F CA -1.438 56.550 58.000 -0.021 0.000 0.978 102 F CB 0.650 39.631 39.000 -0.032 0.000 1.404 102 F HN 0.151 nan 8.300 nan 0.000 0.497 103 I N 1.170 121.906 120.570 0.277 0.000 2.359 103 I HA 0.277 4.449 4.170 0.004 0.000 0.294 103 I C -0.516 175.635 176.117 0.057 0.000 0.987 103 I CA -0.491 60.784 61.300 -0.041 0.000 1.225 103 I CB 1.649 39.547 38.000 -0.170 0.000 1.366 103 I HN 0.640 nan 8.210 nan 0.000 0.466 104 E N 5.651 125.680 120.200 -0.285 0.000 2.014 104 E HA 0.289 4.641 4.350 0.004 0.000 0.275 104 E C -1.089 175.239 176.600 -0.454 0.000 0.997 104 E CA -0.512 55.697 56.400 -0.319 0.000 0.804 104 E CB 1.210 30.528 29.700 -0.637 0.000 1.090 104 E HN 0.331 nan 8.360 nan 0.000 0.401 105 V N 4.107 123.922 119.914 -0.166 0.000 2.488 105 V HA 0.048 4.170 4.120 0.004 0.000 0.277 105 V C 1.269 177.279 176.094 -0.139 0.000 1.046 105 V CA 0.373 62.543 62.300 -0.218 0.000 0.986 105 V CB 1.215 32.887 31.823 -0.251 0.000 0.989 105 V HN 0.837 nan 8.190 nan 0.000 0.475 106 T N -0.847 113.623 114.554 -0.141 0.000 3.040 106 T HA 0.200 4.552 4.350 0.004 0.000 0.266 106 T C 0.063 174.742 174.700 -0.035 0.000 1.005 106 T CA -0.104 61.977 62.100 -0.032 0.000 0.906 106 T CB 0.208 69.109 68.868 0.054 0.000 1.082 106 T HN 0.539 nan 8.240 nan 0.000 0.531 107 D N 1.540 121.879 120.400 -0.101 0.000 2.736 107 D HA 0.348 4.991 4.640 0.004 0.000 0.243 107 D C 0.506 176.704 176.300 -0.171 0.000 1.304 107 D CA -0.332 53.611 54.000 -0.095 0.000 0.934 107 D CB 2.031 42.784 40.800 -0.079 0.000 1.382 107 D HN 0.135 nan 8.370 nan 0.000 0.571 108 T N -0.442 114.029 114.554 -0.138 0.000 3.040 108 T HA 0.119 4.471 4.350 0.004 0.000 0.266 108 T C 0.897 175.541 174.700 -0.094 0.000 1.005 108 T CA -0.297 61.672 62.100 -0.218 0.000 0.906 108 T CB 0.231 68.913 68.868 -0.310 0.000 1.082 108 T HN 0.116 nan 8.240 nan 0.000 0.531 109 D N 2.597 122.972 120.400 -0.043 0.000 2.172 109 D HA -0.154 4.488 4.640 0.004 0.000 0.196 109 D C 1.402 177.697 176.300 -0.008 0.000 0.999 109 D CA 1.449 55.445 54.000 -0.006 0.000 0.856 109 D CB -0.218 40.578 40.800 -0.005 0.000 0.934 109 D HN 0.511 nan 8.370 nan 0.000 0.453 110 D N -0.811 119.567 120.400 -0.037 0.000 2.349 110 D HA -0.034 4.609 4.640 0.004 0.000 0.224 110 D C 1.171 177.465 176.300 -0.011 0.000 1.029 110 D CA -0.000 53.986 54.000 -0.022 0.000 0.879 110 D CB 0.093 40.872 40.800 -0.035 0.000 0.906 110 D HN -0.005 nan 8.370 nan 0.000 0.528 111 L N 0.355 121.564 121.223 -0.024 0.000 2.700 111 L HA 0.281 4.624 4.340 0.004 0.000 0.234 111 L C -0.030 176.901 176.870 0.102 0.000 1.156 111 L CA 0.154 55.003 54.840 0.014 0.000 0.946 111 L CB 0.039 42.044 42.059 -0.090 0.000 1.216 111 L HN -0.148 nan 8.230 nan 0.000 0.493 112 E N -0.218 120.036 120.200 0.091 0.000 2.250 112 E HA 0.319 4.671 4.350 0.004 0.000 0.269 112 E C -1.495 175.157 176.600 0.086 0.000 1.018 112 E CA -1.626 54.841 56.400 0.111 0.000 0.873 112 E CB 0.598 30.353 29.700 0.091 0.000 1.134 112 E HN -0.004 nan 8.360 nan 0.000 0.403 113 P HA 0.009 nan 4.420 nan 0.000 0.231 113 P C 1.425 178.799 177.300 0.123 0.000 1.168 113 P CA 0.369 63.523 63.100 0.091 0.000 0.779 113 P CB -0.060 31.682 31.700 0.070 0.000 0.844 114 I N -3.652 117.010 120.570 0.153 0.000 2.454 114 I HA -0.231 3.941 4.170 0.004 0.000 0.254 114 I C 2.234 178.516 176.117 0.275 0.000 1.156 114 I CA 1.408 62.827 61.300 0.199 0.000 1.433 114 I CB -1.246 36.877 38.000 0.205 0.000 1.082 114 I HN -0.203 nan 8.210 nan 0.000 0.432 115 Y N 1.676 122.042 120.300 0.109 0.000 2.181 115 Y HA -0.135 4.416 4.550 0.003 0.000 0.288 115 Y C 2.569 178.444 175.900 -0.041 0.000 1.146 115 Y CA 1.569 59.679 58.100 0.017 0.000 1.164 115 Y CB -0.507 37.956 38.460 0.005 0.000 0.982 115 Y HN 0.263 nan 8.280 nan 0.000 0.515 116 S N -1.128 114.580 115.700 0.014 0.000 2.562 116 S HA -0.037 4.435 4.470 0.004 0.000 0.221 116 S C 1.604 176.178 174.600 -0.044 0.000 0.975 116 S CA 0.812 58.969 58.200 -0.072 0.000 0.918 116 S CB -0.280 62.921 63.200 0.000 0.000 0.772 116 S HN 0.590 nan 8.310 nan 0.000 0.531 117 S N -0.375 115.335 115.700 0.017 0.000 2.603 117 S HA 0.338 4.810 4.470 0.004 0.000 0.232 117 S C 0.080 174.729 174.600 0.082 0.000 1.016 117 S CA -0.443 57.781 58.200 0.041 0.000 0.976 117 S CB 0.423 63.660 63.200 0.061 0.000 0.921 117 S HN 0.075 nan 8.310 nan 0.000 0.516 118 V N 2.158 122.145 119.914 0.121 0.000 2.588 118 V HA 0.396 4.519 4.120 0.004 0.000 0.304 118 V C -0.514 175.711 176.094 0.219 0.000 1.042 118 V CA -0.765 61.696 62.300 0.269 0.000 0.877 118 V CB 1.808 33.921 31.823 0.483 0.000 0.996 118 V HN 0.336 nan 8.190 nan 0.000 0.425 119 E N 4.906 125.244 120.200 0.231 0.000 1.979 119 E HA 0.331 4.683 4.350 0.004 0.000 0.285 119 E C -0.884 175.896 176.600 0.300 0.000 1.188 119 E CA -0.034 56.428 56.400 0.103 0.000 1.214 119 E CB -0.003 29.680 29.700 -0.028 0.000 1.210 119 E HN 0.571 nan 8.360 nan 0.000 0.477 120 F N -1.804 118.203 119.950 0.096 0.000 2.588 120 F HA 0.480 5.009 4.527 0.003 0.000 0.314 120 F C 0.214 176.002 175.800 -0.020 0.000 1.069 120 F CA -1.243 56.799 58.000 0.069 0.000 0.931 120 F CB 1.335 40.338 39.000 0.006 0.000 1.260 120 F HN -0.219 nan 8.300 nan 0.000 0.465 121 D N 1.000 121.373 120.400 -0.045 0.000 2.269 121 D HA 0.295 4.938 4.640 0.004 0.000 0.220 121 D C 0.793 176.994 176.300 -0.166 0.000 0.962 121 D CA 1.209 55.163 54.000 -0.077 0.000 0.884 121 D CB 0.545 41.411 40.800 0.109 0.000 1.023 121 D HN 0.797 nan 8.370 nan 0.000 0.484 122 G N -0.341 108.312 108.800 -0.245 0.000 2.870 122 G HA2 0.645 4.608 3.960 0.004 0.000 0.299 122 G HA3 0.645 4.608 3.960 0.004 0.000 0.299 122 G C -1.476 173.030 174.900 -0.656 0.000 1.324 122 G CA -0.589 43.941 45.100 -0.951 0.000 0.808 122 G HN -0.010 nan 8.290 nan 0.000 0.535 123 I N 0.320 120.278 120.570 -1.021 0.000 2.582 123 I HA 0.461 4.634 4.170 0.004 0.000 0.292 123 I C -1.159 174.800 176.117 -0.264 0.000 1.066 123 I CA -0.690 60.288 61.300 -0.536 0.000 1.053 123 I CB 2.386 40.134 38.000 -0.420 0.000 1.241 123 I HN 0.335 nan 8.210 nan 0.000 0.421 124 L N 4.811 125.982 121.223 -0.086 0.000 2.319 124 L HA 0.680 5.022 4.340 0.004 0.000 0.281 124 L C 0.240 177.186 176.870 0.126 0.000 1.005 124 L CA -0.327 54.550 54.840 0.062 0.000 0.828 124 L CB 1.401 43.540 42.059 0.133 0.000 1.227 124 L HN 0.742 nan 8.230 nan 0.000 0.415 125 G N 5.173 114.055 108.800 0.136 0.000 2.361 125 G HA2 0.359 4.321 3.960 0.004 0.000 0.260 125 G HA3 0.359 4.321 3.960 0.004 0.000 0.260 125 G C 0.107 175.032 174.900 0.042 0.000 1.261 125 G CA -0.413 44.766 45.100 0.132 0.000 0.897 125 G HN 0.738 nan 8.290 nan 0.000 0.499 126 L N 3.089 124.319 121.223 0.011 0.000 3.066 126 L HA 0.318 4.661 4.340 0.004 0.000 0.265 126 L C 1.409 178.507 176.870 0.380 0.000 1.232 126 L CA -0.297 54.492 54.840 -0.084 0.000 1.031 126 L CB 0.235 41.915 42.059 -0.632 0.000 1.379 126 L HN 0.651 nan 8.230 nan 0.000 0.563 127 G N -1.136 107.852 108.800 0.314 0.000 3.008 127 G HA2 0.246 4.209 3.960 0.004 0.000 0.181 127 G HA3 0.246 4.209 3.960 0.004 0.000 0.181 127 G C -0.510 174.498 174.900 0.180 0.000 1.309 127 G CA -0.190 45.098 45.100 0.313 0.000 1.009 127 G HN 0.138 nan 8.290 nan 0.000 0.584 128 W N -0.815 120.545 121.300 0.099 0.000 3.283 128 W HA 0.422 5.084 4.660 0.003 0.000 0.235 128 W C 1.084 177.669 176.519 0.109 0.000 1.123 128 W CA -0.273 57.143 57.345 0.118 0.000 1.534 128 W CB 0.573 30.036 29.460 0.005 0.000 0.839 128 W HN 0.140 nan 8.180 nan 0.000 0.734 129 K N 2.708 123.323 120.400 0.359 0.000 2.378 129 K HA -0.013 4.310 4.320 0.004 0.000 0.288 129 K C -0.443 176.257 176.600 0.167 0.000 1.057 129 K CA -0.061 56.379 56.287 0.255 0.000 0.971 129 K CB 0.308 32.977 32.500 0.281 0.000 0.975 129 K HN -0.283 nan 8.250 nan 0.000 0.475 130 D N 5.259 125.743 120.400 0.141 0.000 2.338 130 D HA -0.011 4.631 4.640 0.004 0.000 0.255 130 D C 0.940 177.285 176.300 0.076 0.000 1.237 130 D CA 0.026 54.093 54.000 0.112 0.000 0.883 130 D CB 0.636 41.498 40.800 0.103 0.000 1.087 130 D HN 0.538 nan 8.370 nan 0.000 0.485 131 L N 2.557 123.802 121.223 0.037 0.000 2.549 131 L HA -0.050 4.293 4.340 0.004 0.000 0.229 131 L C 1.438 178.294 176.870 -0.024 0.000 1.158 131 L CA 0.240 55.056 54.840 -0.039 0.000 0.842 131 L CB -0.557 41.393 42.059 -0.182 0.000 0.952 131 L HN 0.339 nan 8.230 nan 0.000 0.452 132 S N -0.009 115.716 115.700 0.040 0.000 2.753 132 S HA 0.515 4.988 4.470 0.004 0.000 0.302 132 S C 0.405 175.058 174.600 0.088 0.000 1.104 132 S CA -0.732 57.507 58.200 0.065 0.000 0.968 132 S CB 1.377 64.668 63.200 0.152 0.000 1.278 132 S HN 0.178 nan 8.310 nan 0.000 0.549 133 I N -2.209 118.430 120.570 0.115 0.000 3.707 133 I HA 0.527 4.700 4.170 0.004 0.000 0.330 133 I C 0.872 177.044 176.117 0.091 0.000 1.572 133 I CA -0.727 60.623 61.300 0.083 0.000 1.104 133 I CB 0.186 38.220 38.000 0.058 0.000 1.240 133 I HN 0.644 nan 8.210 nan 0.000 0.475 134 G N 1.095 109.973 108.800 0.131 0.000 3.523 134 G HA2 0.153 4.116 3.960 0.004 0.000 0.270 134 G HA3 0.153 4.116 3.960 0.004 0.000 0.270 134 G C 0.779 175.590 174.900 -0.148 0.000 1.134 134 G CA 0.329 45.403 45.100 -0.045 0.000 0.825 134 G HN 0.558 nan 8.290 nan 0.000 0.534 135 S N -0.374 115.300 115.700 -0.043 0.000 3.447 135 S HA -0.219 4.253 4.470 0.004 0.000 0.371 135 S C 0.225 174.782 174.600 -0.071 0.000 0.951 135 S CA 0.072 58.247 58.200 -0.041 0.000 1.269 135 S CB -1.948 61.223 63.200 -0.049 0.000 0.919 135 S HN 0.149 nan 8.310 nan 0.000 0.516 136 I N 2.073 122.621 120.570 -0.037 0.000 2.342 136 I HA 0.415 4.587 4.170 0.004 0.000 0.291 136 I C 0.761 176.899 176.117 0.034 0.000 1.010 136 I CA -0.809 60.469 61.300 -0.035 0.000 1.308 136 I CB 0.896 38.912 38.000 0.027 0.000 1.400 136 I HN 0.398 nan 8.210 nan 0.000 0.488 137 D N 8.243 128.670 120.400 0.045 0.000 2.264 137 D HA 0.306 4.949 4.640 0.004 0.000 0.249 137 D C -2.208 174.162 176.300 0.117 0.000 1.070 137 D CA -1.190 52.838 54.000 0.046 0.000 0.912 137 D CB 1.123 41.932 40.800 0.015 0.000 1.193 137 D HN 0.184 nan 8.370 nan 0.000 0.427 138 P HA 0.082 nan 4.420 nan 0.000 0.269 138 P C 1.213 178.470 177.300 -0.071 0.000 1.215 138 P CA -0.162 62.932 63.100 -0.010 0.000 0.780 138 P CB 0.905 32.491 31.700 -0.190 0.000 0.898 139 I N 2.381 122.869 120.570 -0.136 0.000 2.264 139 I HA -0.241 3.932 4.170 0.004 0.000 0.248 139 I C 1.696 177.626 176.117 -0.312 0.000 1.111 139 I CA 1.549 62.560 61.300 -0.482 0.000 1.382 139 I CB 0.082 37.692 38.000 -0.650 0.000 1.060 139 I HN 0.061 nan 8.210 nan 0.000 0.418 140 V N 0.222 120.006 119.914 -0.216 0.000 2.343 140 V HA -0.251 3.871 4.120 0.004 0.000 0.247 140 V C 2.359 178.342 176.094 -0.184 0.000 1.051 140 V CA 1.621 63.844 62.300 -0.128 0.000 1.036 140 V CB -0.246 31.642 31.823 0.109 0.000 0.654 140 V HN 0.295 nan 8.190 nan 0.000 0.451 141 V N -0.035 119.654 119.914 -0.375 0.000 2.515 141 V HA -0.215 3.908 4.120 0.004 0.000 0.250 141 V C 2.485 178.479 176.094 -0.166 0.000 1.058 141 V CA 2.115 64.208 62.300 -0.346 0.000 1.064 141 V CB -0.467 31.041 31.823 -0.525 0.000 0.675 141 V HN 0.612 nan 8.190 nan 0.000 0.461 142 E N 0.281 120.398 120.200 -0.139 0.000 2.158 142 E HA -0.105 4.247 4.350 0.004 0.000 0.191 142 E C 2.021 178.583 176.600 -0.064 0.000 0.982 142 E CA 1.013 57.379 56.400 -0.055 0.000 0.823 142 E CB -0.283 29.443 29.700 0.044 0.000 0.766 142 E HN 0.543 nan 8.360 nan 0.000 0.468 143 L N 0.309 121.466 121.223 -0.110 0.000 2.046 143 L HA -0.180 4.163 4.340 0.004 0.000 0.208 143 L C 2.455 179.302 176.870 -0.039 0.000 1.077 143 L CA 1.608 56.400 54.840 -0.079 0.000 0.747 143 L CB -0.435 41.566 42.059 -0.097 0.000 0.896 143 L HN 0.104 nan 8.230 nan 0.000 0.432 144 K N 0.358 120.734 120.400 -0.040 0.000 2.057 144 K HA -0.147 4.175 4.320 0.004 0.000 0.206 144 K C 1.847 178.441 176.600 -0.010 0.000 1.050 144 K CA 1.395 57.673 56.287 -0.015 0.000 0.935 144 K CB -0.122 32.373 32.500 -0.008 0.000 0.715 144 K HN 0.180 nan 8.250 nan 0.000 0.439 145 N N 0.403 119.091 118.700 -0.020 0.000 2.289 145 N HA -0.112 4.630 4.740 0.004 0.000 0.184 145 N C 0.776 176.289 175.510 0.004 0.000 1.016 145 N CA 0.855 53.901 53.050 -0.006 0.000 0.872 145 N CB 0.037 38.520 38.487 -0.006 0.000 0.973 145 N HN 0.326 nan 8.380 nan 0.000 0.433 146 Q N 0.746 120.548 119.800 0.003 0.000 2.222 146 Q HA 0.165 4.507 4.340 0.004 0.000 0.206 146 Q C -0.299 175.708 176.000 0.012 0.000 0.877 146 Q CA -0.184 55.626 55.803 0.012 0.000 0.958 146 Q CB -0.165 28.585 28.738 0.019 0.000 1.075 146 Q HN 0.256 nan 8.270 nan 0.000 0.483 147 N N 0.718 119.424 118.700 0.010 0.000 2.725 147 N HA -0.172 4.570 4.740 0.004 0.000 0.249 147 N C 0.468 175.989 175.510 0.019 0.000 1.103 147 N CA 0.542 53.602 53.050 0.016 0.000 0.707 147 N CB -0.478 38.020 38.487 0.018 0.000 1.043 147 N HN 0.224 nan 8.380 nan 0.000 0.553 148 K N 0.376 120.783 120.400 0.012 0.000 2.211 148 K HA 0.206 4.529 4.320 0.004 0.000 0.201 148 K C 1.496 178.110 176.600 0.024 0.000 1.052 148 K CA 0.784 57.080 56.287 0.015 0.000 0.973 148 K CB 0.476 32.972 32.500 -0.007 0.000 0.766 148 K HN 0.663 nan 8.250 nan 0.000 0.466 149 I N -2.730 117.851 120.570 0.018 0.000 3.067 149 I HA 0.352 4.524 4.170 0.004 0.000 0.312 149 I C 0.062 176.200 176.117 0.034 0.000 1.073 149 I CA -0.751 60.568 61.300 0.031 0.000 1.016 149 I CB 1.814 39.827 38.000 0.022 0.000 1.227 149 I HN -0.327 nan 8.210 nan 0.000 0.456 150 D N 1.182 121.607 120.400 0.043 0.000 2.183 150 D HA 0.070 4.713 4.640 0.004 0.000 0.205 150 D C -0.113 176.213 176.300 0.042 0.000 0.962 150 D CA 1.307 55.331 54.000 0.041 0.000 0.849 150 D CB 0.186 41.013 40.800 0.045 0.000 0.978 150 D HN 0.516 nan 8.370 nan 0.000 0.488 151 N N -0.242 118.487 118.700 0.050 0.000 2.225 151 N HA 0.398 5.141 4.740 0.004 0.000 0.298 151 N C -1.031 174.523 175.510 0.074 0.000 1.076 151 N CA -0.399 52.686 53.050 0.058 0.000 0.792 151 N CB 2.436 40.959 38.487 0.061 0.000 1.498 151 N HN -0.180 nan 8.380 nan 0.000 0.474 152 A N 2.165 125.041 122.820 0.094 0.000 3.037 152 A HA 0.383 4.705 4.320 0.004 0.000 0.272 152 A C -0.201 177.535 177.584 0.252 0.000 1.723 152 A CA 0.028 52.152 52.037 0.145 0.000 1.413 152 A CB -1.215 17.856 19.000 0.119 0.000 1.112 152 A HN 0.529 nan 8.150 nan 0.000 0.606 153 L N -1.149 120.182 121.223 0.179 0.000 2.469 153 L HA 1.017 5.359 4.340 0.004 0.000 0.256 153 L C -0.910 176.017 176.870 0.094 0.000 1.006 153 L CA -1.250 53.641 54.840 0.085 0.000 0.832 153 L CB 1.138 43.189 42.059 -0.014 0.000 1.421 153 L HN 0.371 nan 8.230 nan 0.000 0.410 154 F N -1.521 118.361 119.950 -0.113 0.000 2.613 154 F HA 0.997 5.527 4.527 0.004 0.000 0.314 154 F C -0.339 175.316 175.800 -0.241 0.000 1.075 154 F CA -0.121 57.742 58.000 -0.229 0.000 0.945 154 F CB 1.665 40.426 39.000 -0.399 0.000 1.310 154 F HN 0.860 nan 8.300 nan 0.000 0.467 155 T N -1.323 113.156 114.554 -0.125 0.000 2.916 155 T HA 0.718 5.070 4.350 0.004 0.000 0.292 155 T C -1.490 173.071 174.700 -0.232 0.000 1.064 155 T CA -0.745 61.237 62.100 -0.197 0.000 1.011 155 T CB 1.861 70.703 68.868 -0.044 0.000 1.152 155 T HN 0.587 nan 8.240 nan 0.000 0.510 156 F N 1.469 121.401 119.950 -0.031 0.000 2.477 156 F HA 0.513 5.043 4.527 0.004 0.000 0.335 156 F C -0.998 174.868 175.800 0.109 0.000 1.130 156 F CA -1.076 56.938 58.000 0.024 0.000 0.948 156 F CB 1.782 40.777 39.000 -0.008 0.000 1.154 156 F HN 0.701 nan 8.300 nan 0.000 0.439 157 Y N 5.766 126.149 120.300 0.139 0.000 2.345 157 Y HA 0.620 5.172 4.550 0.004 0.000 0.331 157 Y C -1.483 174.478 175.900 0.101 0.000 0.959 157 Y CA -1.135 56.952 58.100 -0.021 0.000 1.204 157 Y CB 0.831 38.768 38.460 -0.871 0.000 1.135 157 Y HN 0.406 nan 8.280 nan 0.000 0.477 158 L N 9.484 130.434 121.223 -0.456 0.000 2.337 158 L HA 0.427 4.770 4.340 0.004 0.000 0.269 158 L C -2.477 174.083 176.870 -0.518 0.000 1.018 158 L CA -2.159 52.478 54.840 -0.337 0.000 0.876 158 L CB 1.142 43.108 42.059 -0.155 0.000 1.236 158 L HN 0.534 nan 8.230 nan 0.000 0.436 159 P HA -0.081 nan 4.420 nan 0.000 0.260 159 P C 1.026 178.152 177.300 -0.290 0.000 1.185 159 P CA 0.291 63.140 63.100 -0.419 0.000 0.763 159 P CB 1.119 32.598 31.700 -0.369 0.000 0.776 160 V N 4.502 124.335 119.914 -0.135 0.000 2.453 160 V HA -0.302 3.821 4.120 0.004 0.000 0.252 160 V C 1.958 178.049 176.094 -0.006 0.000 1.068 160 V CA 2.630 64.918 62.300 -0.021 0.000 1.070 160 V CB -1.179 30.694 31.823 0.082 0.000 0.664 160 V HN 0.745 nan 8.190 nan 0.000 0.461 161 H N -1.282 117.815 119.070 0.045 0.000 2.462 161 H HA 0.102 4.660 4.556 0.004 0.000 0.292 161 H C 0.822 176.185 175.328 0.058 0.000 1.049 161 H CA 1.103 57.181 56.048 0.050 0.000 1.334 161 H CB -0.192 29.608 29.762 0.064 0.000 1.404 161 H HN 0.492 nan 8.280 nan 0.000 0.544 162 D N 1.170 121.399 120.400 -0.284 0.000 2.408 162 D HA 0.054 4.696 4.640 0.004 0.000 0.261 162 D C 1.329 177.580 176.300 -0.081 0.000 1.190 162 D CA -0.334 53.613 54.000 -0.089 0.000 0.910 162 D CB 1.040 41.808 40.800 -0.053 0.000 1.097 162 D HN 0.197 nan 8.370 nan 0.000 0.522 163 V N 1.782 121.652 119.914 -0.073 0.000 2.867 163 V HA -0.116 4.006 4.120 0.004 0.000 0.260 163 V C 1.025 176.982 176.094 -0.229 0.000 1.099 163 V CA 1.373 63.576 62.300 -0.162 0.000 1.122 163 V CB -1.041 30.652 31.823 -0.216 0.000 0.708 163 V HN 0.419 nan 8.190 nan 0.000 0.490 164 H N 0.709 119.776 119.070 -0.005 0.000 2.526 164 H HA 0.751 5.310 4.556 0.004 0.000 0.274 164 H C 0.731 176.055 175.328 -0.007 0.000 0.999 164 H CA 0.564 56.616 56.048 0.006 0.000 1.157 164 H CB 0.236 30.006 29.762 0.014 0.000 1.407 164 H HN 0.709 nan 8.280 nan 0.000 0.568 165 A N -0.011 122.830 122.820 0.035 0.000 2.469 165 A HA 0.810 5.133 4.320 0.004 0.000 0.299 165 A C -0.042 177.484 177.584 -0.097 0.000 1.098 165 A CA -0.215 51.800 52.037 -0.037 0.000 0.737 165 A CB 1.575 20.562 19.000 -0.022 0.000 1.312 165 A HN 0.306 nan 8.150 nan 0.000 0.414 166 G N -0.994 107.675 108.800 -0.218 0.000 2.646 166 G HA2 0.582 4.544 3.960 0.004 0.000 0.291 166 G HA3 0.582 4.544 3.960 0.004 0.000 0.291 166 G C -2.198 172.503 174.900 -0.331 0.000 1.445 166 G CA -0.408 44.617 45.100 -0.124 0.000 0.814 166 G HN 0.594 nan 8.290 nan 0.000 0.495 167 Y N -0.486 119.914 120.300 0.165 0.000 2.406 167 Y HA 0.616 5.169 4.550 0.004 0.000 0.340 167 Y C -0.273 175.676 175.900 0.082 0.000 0.975 167 Y CA -0.841 57.351 58.100 0.154 0.000 1.056 167 Y CB 2.535 41.098 38.460 0.172 0.000 1.210 167 Y HN 0.545 nan 8.280 nan 0.000 0.448 168 L N 3.328 124.609 121.223 0.097 0.000 2.305 168 L HA 0.726 5.069 4.340 0.004 0.000 0.284 168 L C -0.618 176.202 176.870 -0.083 0.000 1.013 168 L CA 0.098 54.809 54.840 -0.215 0.000 0.819 168 L CB 1.360 43.106 42.059 -0.521 0.000 1.227 168 L HN 0.615 nan 8.230 nan 0.000 0.417 169 T N 6.369 120.908 114.554 -0.025 0.000 2.823 169 T HA 0.629 4.981 4.350 0.004 0.000 0.279 169 T C -0.230 174.483 174.700 0.021 0.000 0.998 169 T CA -0.166 61.986 62.100 0.087 0.000 0.994 169 T CB 0.984 70.020 68.868 0.279 0.000 0.960 169 T HN 0.444 nan 8.240 nan 0.000 0.448 170 I N 1.695 122.270 120.570 0.009 0.000 2.474 170 I HA 0.542 4.715 4.170 0.004 0.000 0.294 170 I C 1.032 177.174 176.117 0.041 0.000 1.005 170 I CA -0.483 60.821 61.300 0.007 0.000 1.113 170 I CB 1.755 39.710 38.000 -0.075 0.000 1.289 170 I HN 0.915 nan 8.210 nan 0.000 0.436 171 G N 3.825 112.661 108.800 0.060 0.000 2.132 171 G HA2 0.087 4.050 3.960 0.004 0.000 0.228 171 G HA3 0.087 4.050 3.960 0.004 0.000 0.228 171 G C 0.238 175.182 174.900 0.074 0.000 1.000 171 G CA -0.196 44.941 45.100 0.061 0.000 0.693 171 G HN 1.446 nan 8.290 nan 0.000 0.515 172 G N -1.225 107.626 108.800 0.085 0.000 2.301 172 G HA2 0.447 4.410 3.960 0.004 0.000 0.290 172 G HA3 0.447 4.410 3.960 0.004 0.000 0.290 172 G C -0.556 174.422 174.900 0.131 0.000 1.669 172 G CA -0.420 44.736 45.100 0.094 0.000 0.945 172 G HN 0.913 nan 8.290 nan 0.000 0.710 173 I N 1.892 122.548 120.570 0.144 0.000 2.471 173 I HA 0.226 4.399 4.170 0.004 0.000 0.286 173 I C 0.274 176.505 176.117 0.190 0.000 1.079 173 I CA -0.205 61.224 61.300 0.215 0.000 1.398 173 I CB 0.992 39.104 38.000 0.186 0.000 1.403 173 I HN 0.281 nan 8.210 nan 0.000 0.530 174 E N 6.363 126.675 120.200 0.187 0.000 2.191 174 E HA 0.159 4.511 4.350 0.004 0.000 0.278 174 E C 0.443 177.011 176.600 -0.052 0.000 0.972 174 E CA -0.456 55.923 56.400 -0.034 0.000 0.804 174 E CB 1.663 31.186 29.700 -0.296 0.000 1.110 174 E HN 0.450 nan 8.360 nan 0.000 0.394 175 E N 2.348 122.466 120.200 -0.136 0.000 2.072 175 E HA -0.173 4.180 4.350 0.004 0.000 0.190 175 E C 1.635 178.000 176.600 -0.391 0.000 0.982 175 E CA 0.916 57.164 56.400 -0.254 0.000 0.803 175 E CB -0.094 29.463 29.700 -0.237 0.000 0.755 175 E HN 0.515 nan 8.360 nan 0.000 0.453 176 K N 0.378 120.509 120.400 -0.448 0.000 2.362 176 K HA -0.124 4.199 4.320 0.004 0.000 0.202 176 K C 1.846 178.176 176.600 -0.451 0.000 1.045 176 K CA 1.241 57.249 56.287 -0.465 0.000 0.936 176 K CB -0.466 31.706 32.500 -0.547 0.000 0.747 176 K HN 0.167 nan 8.250 nan 0.000 0.467 177 F N 0.310 119.994 119.950 -0.442 0.000 2.569 177 F HA 0.083 4.613 4.527 0.004 0.000 0.295 177 F C 0.965 176.558 175.800 -0.345 0.000 1.115 177 F CA -0.709 56.915 58.000 -0.627 0.000 1.450 177 F CB 0.258 38.742 39.000 -0.859 0.000 1.107 177 F HN 0.039 nan 8.300 nan 0.000 0.563 178 Y N -0.045 120.081 120.300 -0.290 0.000 2.609 178 Y HA 0.549 5.102 4.550 0.004 0.000 0.342 178 Y C -0.873 174.991 175.900 -0.059 0.000 1.058 178 Y CA -1.774 56.237 58.100 -0.148 0.000 1.055 178 Y CB 0.748 39.105 38.460 -0.171 0.000 1.292 178 Y HN -0.008 nan 8.280 nan 0.000 0.476 179 E N 1.567 121.777 120.200 0.017 0.000 2.244 179 E HA 0.685 5.038 4.350 0.004 0.000 0.266 179 E C 0.281 176.925 176.600 0.074 0.000 0.914 179 E CA -0.769 55.589 56.400 -0.069 0.000 0.794 179 E CB 1.997 31.681 29.700 -0.027 0.000 1.210 179 E HN 1.394 nan 8.360 nan 0.000 0.414 180 G N 2.029 110.840 108.800 0.018 0.000 2.539 180 G HA2 -0.257 3.706 3.960 0.004 0.000 0.256 180 G HA3 -0.257 3.706 3.960 0.004 0.000 0.256 180 G C -0.675 174.351 174.900 0.210 0.000 1.233 180 G CA -0.041 45.119 45.100 0.101 0.000 0.936 180 G HN 0.724 nan 8.290 nan 0.000 0.571 181 N N -0.589 118.255 118.700 0.240 0.000 2.402 181 N HA 0.608 5.350 4.740 0.004 0.000 0.294 181 N C -0.565 175.092 175.510 0.245 0.000 1.203 181 N CA -0.619 52.598 53.050 0.279 0.000 0.838 181 N CB 1.928 40.523 38.487 0.179 0.000 1.306 181 N HN 0.474 nan 8.380 nan 0.000 0.510 182 I N 0.903 121.559 120.570 0.144 0.000 2.395 182 I HA 0.097 4.270 4.170 0.004 0.000 0.289 182 I C 0.471 176.554 176.117 -0.056 0.000 1.023 182 I CA -0.072 61.200 61.300 -0.047 0.000 1.350 182 I CB 0.984 38.820 38.000 -0.273 0.000 1.409 182 I HN 0.457 nan 8.210 nan 0.000 0.507 183 T N 3.030 117.586 114.554 0.004 0.000 2.779 183 T HA 0.508 4.861 4.350 0.004 0.000 0.280 183 T C -0.611 174.121 174.700 0.053 0.000 0.987 183 T CA -0.683 61.475 62.100 0.097 0.000 0.966 183 T CB 0.468 69.463 68.868 0.212 0.000 0.933 183 T HN 0.178 nan 8.240 nan 0.000 0.442 184 Y N 1.447 121.837 120.300 0.150 0.000 2.299 184 Y HA 0.498 5.050 4.550 0.004 0.000 0.326 184 Y C 0.895 176.885 175.900 0.150 0.000 1.164 184 Y CA -0.544 57.617 58.100 0.102 0.000 1.234 184 Y CB 1.059 39.538 38.460 0.031 0.000 1.219 184 Y HN 0.563 nan 8.280 nan 0.000 0.497 185 E N 2.698 123.084 120.200 0.310 0.000 2.256 185 E HA 0.280 4.633 4.350 0.004 0.000 0.268 185 E C -0.996 175.705 176.600 0.168 0.000 0.877 185 E CA -1.080 55.462 56.400 0.236 0.000 0.757 185 E CB 1.985 31.854 29.700 0.282 0.000 1.183 185 E HN 0.405 nan 8.360 nan 0.000 0.418 186 K N 1.921 122.392 120.400 0.117 0.000 2.185 186 K HA 0.380 4.702 4.320 0.004 0.000 0.271 186 K C 0.347 176.982 176.600 0.057 0.000 1.013 186 K CA -0.514 55.820 56.287 0.079 0.000 0.943 186 K CB 0.813 33.340 32.500 0.045 0.000 0.998 186 K HN 0.440 nan 8.250 nan 0.000 0.468 187 L N 3.444 124.689 121.223 0.036 0.000 2.361 187 L HA 0.046 4.389 4.340 0.004 0.000 0.278 187 L C 1.256 178.104 176.870 -0.036 0.000 1.113 187 L CA -0.369 54.471 54.840 0.000 0.000 0.849 187 L CB -0.079 41.931 42.059 -0.083 0.000 1.155 187 L HN 0.622 nan 8.230 nan 0.000 0.452 188 N N 0.943 119.635 118.700 -0.012 0.000 2.434 188 N HA -0.052 4.690 4.740 0.004 0.000 0.196 188 N C 0.052 175.530 175.510 -0.053 0.000 1.183 188 N CA 0.296 53.326 53.050 -0.034 0.000 0.849 188 N CB 0.009 38.487 38.487 -0.015 0.000 0.992 188 N HN 0.555 nan 8.380 nan 0.000 0.460 189 H N -0.149 118.813 119.070 -0.179 0.000 2.996 189 H HA 0.168 4.726 4.556 0.004 0.000 0.368 189 H C -0.625 174.474 175.328 -0.381 0.000 1.185 189 H CA -0.555 55.339 56.048 -0.257 0.000 1.160 189 H CB 1.970 31.576 29.762 -0.261 0.000 1.820 189 H HN 0.123 nan 8.280 nan 0.000 0.547 190 D N 3.070 123.339 120.400 -0.217 0.000 2.340 190 D HA 0.008 4.651 4.640 0.004 0.000 0.220 190 D C 1.384 177.405 176.300 -0.464 0.000 1.039 190 D CA 0.181 53.965 54.000 -0.361 0.000 0.866 190 D CB 1.318 41.956 40.800 -0.269 0.000 0.913 190 D HN 0.364 nan 8.370 nan 0.000 0.523 191 L N -1.308 119.809 121.223 -0.176 0.000 2.840 191 L HA 0.224 4.567 4.340 0.004 0.000 0.249 191 L C 0.316 177.244 176.870 0.096 0.000 1.119 191 L CA -0.051 54.685 54.840 -0.173 0.000 0.930 191 L CB 0.605 42.612 42.059 -0.086 0.000 1.295 191 L HN -0.074 nan 8.230 nan 0.000 0.534 192 Y N -2.011 117.941 120.300 -0.579 0.000 2.549 192 Y HA 0.204 4.756 4.550 0.004 0.000 0.339 192 Y C -0.802 174.914 175.900 -0.308 0.000 1.053 192 Y CA -1.269 56.597 58.100 -0.390 0.000 1.105 192 Y CB 1.491 39.727 38.460 -0.373 0.000 1.258 192 Y HN -0.086 nan 8.280 nan 0.000 0.478 193 W N 3.168 124.617 121.300 0.250 0.000 1.864 193 W HA 0.267 4.929 4.660 0.004 0.000 0.425 193 W C -0.677 175.912 176.519 0.118 0.000 0.791 193 W CA -0.286 57.192 57.345 0.222 0.000 1.650 193 W CB 0.036 29.708 29.460 0.352 0.000 1.791 193 W HN 0.315 nan 8.180 nan 0.000 0.266 194 Q N 2.590 122.534 119.800 0.240 0.000 2.331 194 Q HA 0.676 5.018 4.340 0.004 0.000 0.272 194 Q C -0.467 175.591 176.000 0.097 0.000 1.062 194 Q CA -1.085 54.808 55.803 0.150 0.000 0.806 194 Q CB 2.307 31.118 28.738 0.122 0.000 1.312 194 Q HN 0.410 nan 8.270 nan 0.000 0.431 195 I N -2.045 118.566 120.570 0.068 0.000 3.023 195 I HA 0.612 4.785 4.170 0.004 0.000 0.312 195 I C -0.941 175.183 176.117 0.012 0.000 1.056 195 I CA -1.153 60.176 61.300 0.048 0.000 1.033 195 I CB 2.013 40.056 38.000 0.072 0.000 1.233 195 I HN 0.504 nan 8.210 nan 0.000 0.462 196 D N 3.214 123.616 120.400 0.005 0.000 2.308 196 D HA 0.679 5.321 4.640 0.004 0.000 0.251 196 D C -0.601 175.679 176.300 -0.034 0.000 1.127 196 D CA 0.323 54.311 54.000 -0.020 0.000 0.876 196 D CB 1.557 42.347 40.800 -0.017 0.000 1.176 196 D HN 0.407 nan 8.370 nan 0.000 0.446 197 L N 1.754 122.933 121.223 -0.072 0.000 2.518 197 L HA 0.249 4.591 4.340 0.004 0.000 0.257 197 L C -0.844 175.933 176.870 -0.155 0.000 0.980 197 L CA -1.035 53.755 54.840 -0.084 0.000 0.837 197 L CB 2.478 44.497 42.059 -0.067 0.000 1.410 197 L HN 0.081 nan 8.230 nan 0.000 0.410 198 D N 1.520 121.839 120.400 -0.136 0.000 2.264 198 D HA 0.432 5.074 4.640 0.004 0.000 0.250 198 D C -0.648 175.431 176.300 -0.369 0.000 1.113 198 D CA -0.020 53.840 54.000 -0.232 0.000 0.871 198 D CB 2.288 43.046 40.800 -0.069 0.000 1.167 198 D HN -0.006 nan 8.370 nan 0.000 0.447 199 V N 3.951 123.451 119.914 -0.691 0.000 2.417 199 V HA 0.224 4.347 4.120 0.004 0.000 0.291 199 V C -0.233 175.264 176.094 -0.995 0.000 1.024 199 V CA -0.676 61.057 62.300 -0.945 0.000 0.861 199 V CB 1.463 32.419 31.823 -1.445 0.000 0.985 199 V HN 0.499 nan 8.190 nan 0.000 0.436 200 H N 5.412 124.074 119.070 -0.680 0.000 2.762 200 H HA 0.362 4.920 4.556 0.004 0.000 0.310 200 H C -1.220 173.967 175.328 -0.235 0.000 1.004 200 H CA -0.503 55.326 56.048 -0.365 0.000 1.267 200 H CB 1.362 30.991 29.762 -0.222 0.000 1.437 200 H HN 0.456 nan 8.280 nan 0.000 0.498 201 F N 2.252 122.105 119.950 -0.162 0.000 2.441 201 F HA 0.251 4.780 4.527 0.004 0.000 0.337 201 F C 1.505 177.286 175.800 -0.031 0.000 1.182 201 F CA -0.244 57.548 58.000 -0.347 0.000 1.279 201 F CB 0.058 38.528 39.000 -0.883 0.000 1.614 201 F HN 0.946 nan 8.300 nan 0.000 0.574 202 G N 1.241 110.186 108.800 0.242 0.000 2.601 202 G HA2 -0.475 3.487 3.960 0.004 0.000 0.306 202 G HA3 -0.475 3.487 3.960 0.004 0.000 0.306 202 G C 1.443 176.450 174.900 0.178 0.000 1.172 202 G CA 0.965 46.202 45.100 0.229 0.000 0.966 202 G HN 0.631 nan 8.290 nan 0.000 0.542 203 K N 0.348 120.850 120.400 0.171 0.000 2.228 203 K HA 0.282 4.604 4.320 0.004 0.000 0.202 203 K C 1.488 178.136 176.600 0.080 0.000 1.051 203 K CA 2.020 58.373 56.287 0.110 0.000 0.960 203 K CB -0.305 32.246 32.500 0.084 0.000 0.743 203 K HN 0.733 nan 8.250 nan 0.000 0.458 204 Q N 0.978 120.824 119.800 0.076 0.000 2.313 204 Q HA 0.254 4.597 4.340 0.004 0.000 0.266 204 Q C -0.817 175.200 176.000 0.028 0.000 0.989 204 Q CA 0.376 56.142 55.803 -0.062 0.000 0.890 204 Q CB 1.190 29.752 28.738 -0.294 0.000 1.200 204 Q HN 0.376 nan 8.270 nan 0.000 0.396 205 T N 2.612 117.210 114.554 0.073 0.000 2.956 205 T HA 0.591 4.943 4.350 0.004 0.000 0.312 205 T C -0.628 174.062 174.700 -0.016 0.000 1.151 205 T CA -0.570 61.484 62.100 -0.078 0.000 1.024 205 T CB 1.207 70.003 68.868 -0.120 0.000 1.140 205 T HN 0.509 nan 8.240 nan 0.000 0.473 206 M N 2.954 122.377 119.600 -0.295 0.000 2.213 206 M HA 0.294 4.777 4.480 0.004 0.000 0.243 206 M C -0.976 175.107 176.300 -0.362 0.000 0.979 206 M CA -0.427 54.713 55.300 -0.267 0.000 1.037 206 M CB 1.225 33.624 32.600 -0.334 0.000 2.200 206 M HN 0.600 nan 8.290 nan 0.000 0.465 207 E N 3.851 123.903 120.200 -0.246 0.000 2.392 207 E HA 0.201 4.553 4.350 0.004 0.000 0.259 207 E C -0.117 176.386 176.600 -0.161 0.000 1.108 207 E CA -0.560 55.715 56.400 -0.208 0.000 0.916 207 E CB 0.503 30.128 29.700 -0.124 0.000 0.989 207 E HN 0.377 nan 8.360 nan 0.000 0.432 208 K N -0.911 119.409 120.400 -0.134 0.000 3.356 208 K HA -0.227 4.096 4.320 0.004 0.000 0.270 208 K C -0.581 175.957 176.600 -0.102 0.000 0.901 208 K CA 0.808 57.036 56.287 -0.098 0.000 0.688 208 K CB -2.306 30.155 32.500 -0.066 0.000 1.460 208 K HN 0.568 nan 8.250 nan 0.000 0.458 209 A N 1.163 123.893 122.820 -0.150 0.000 2.286 209 A HA 0.436 4.758 4.320 0.004 0.000 0.286 209 A C 0.394 177.943 177.584 -0.058 0.000 1.097 209 A CA -0.407 51.562 52.037 -0.114 0.000 0.821 209 A CB 0.545 19.409 19.000 -0.227 0.000 1.076 209 A HN 0.463 nan 8.150 nan 0.000 0.490 210 N N 0.726 119.433 118.700 0.012 0.000 2.408 210 N HA 0.393 5.136 4.740 0.004 0.000 0.257 210 N C -1.214 174.333 175.510 0.061 0.000 1.064 210 N CA 0.026 53.094 53.050 0.030 0.000 0.952 210 N CB 0.748 39.260 38.487 0.041 0.000 1.093 210 N HN 0.268 nan 8.380 nan 0.000 0.490 211 V N 5.097 125.023 119.914 0.020 0.000 2.448 211 V HA 0.416 4.538 4.120 0.004 0.000 0.295 211 V C 0.255 176.360 176.094 0.018 0.000 1.025 211 V CA -0.795 61.508 62.300 0.005 0.000 0.859 211 V CB 1.223 32.983 31.823 -0.105 0.000 0.988 211 V HN 0.614 nan 8.190 nan 0.000 0.431 212 I N 4.564 125.156 120.570 0.037 0.000 2.385 212 I HA 0.439 4.611 4.170 0.004 0.000 0.294 212 I C -0.488 175.641 176.117 0.020 0.000 0.988 212 I CA -0.743 60.600 61.300 0.071 0.000 1.265 212 I CB 1.908 39.957 38.000 0.082 0.000 1.388 212 I HN 0.259 nan 8.210 nan 0.000 0.480 213 V N 4.618 124.584 119.914 0.087 0.000 2.357 213 V HA 0.369 4.492 4.120 0.004 0.000 0.284 213 V C -0.782 175.398 176.094 0.144 0.000 1.018 213 V CA -0.275 62.049 62.300 0.040 0.000 0.841 213 V CB 1.466 33.284 31.823 -0.009 0.000 0.991 213 V HN 0.727 nan 8.190 nan 0.000 0.437 214 D N 2.386 122.811 120.400 0.042 0.000 2.764 214 D HA 0.293 4.935 4.640 0.004 0.000 0.227 214 D C 0.890 177.118 176.300 -0.120 0.000 1.347 214 D CA 0.077 54.067 54.000 -0.017 0.000 0.953 214 D CB 2.148 42.950 40.800 0.005 0.000 1.476 214 D HN 0.404 nan 8.370 nan 0.000 0.585 215 S N 1.670 117.185 115.700 -0.308 0.000 2.402 215 S HA -0.002 4.470 4.470 0.004 0.000 0.229 215 S C 2.138 176.574 174.600 -0.275 0.000 1.021 215 S CA 0.680 58.628 58.200 -0.421 0.000 0.974 215 S CB -0.319 62.276 63.200 -1.007 0.000 0.800 215 S HN 0.523 nan 8.310 nan 0.000 0.484 216 G N 1.218 109.883 108.800 -0.225 0.000 2.564 216 G HA2 0.078 4.040 3.960 0.004 0.000 0.216 216 G HA3 0.078 4.040 3.960 0.004 0.000 0.216 216 G C 0.298 175.148 174.900 -0.084 0.000 1.124 216 G CA 0.707 45.725 45.100 -0.137 0.000 0.764 216 G HN 0.508 nan 8.290 nan 0.000 0.550 217 T N 0.222 114.733 114.554 -0.070 0.000 2.795 217 T HA 0.368 4.720 4.350 0.004 0.000 0.282 217 T C 1.422 176.117 174.700 -0.008 0.000 0.980 217 T CA -0.327 61.759 62.100 -0.023 0.000 1.012 217 T CB 1.782 70.648 68.868 -0.004 0.000 0.936 217 T HN 0.011 nan 8.240 nan 0.000 0.457 218 T N 2.290 116.856 114.554 0.020 0.000 2.904 218 T HA 0.008 4.360 4.350 0.004 0.000 0.267 218 T C 1.354 176.095 174.700 0.069 0.000 1.059 218 T CA 1.009 63.132 62.100 0.039 0.000 1.137 218 T CB -0.016 68.890 68.868 0.063 0.000 0.879 218 T HN 0.811 nan 8.240 nan 0.000 0.467 219 T N -0.822 113.784 114.554 0.087 0.000 2.645 219 T HA 0.700 5.053 4.350 0.004 0.000 0.273 219 T C -0.445 174.324 174.700 0.116 0.000 0.960 219 T CA -0.980 61.192 62.100 0.120 0.000 1.051 219 T CB 0.876 69.833 68.868 0.147 0.000 1.366 219 T HN -0.004 nan 8.240 nan 0.000 0.536 220 I N 2.048 122.702 120.570 0.140 0.000 2.440 220 I HA 0.474 4.647 4.170 0.004 0.000 0.294 220 I C 0.600 176.803 176.117 0.144 0.000 0.995 220 I CA -0.317 61.071 61.300 0.148 0.000 1.306 220 I CB 1.720 39.837 38.000 0.195 0.000 1.407 220 I HN 0.931 nan 8.210 nan 0.000 0.501 221 T N 2.682 117.318 114.554 0.138 0.000 2.887 221 T HA 0.915 5.268 4.350 0.004 0.000 0.288 221 T C -0.623 174.106 174.700 0.048 0.000 1.021 221 T CA -0.808 61.343 62.100 0.086 0.000 1.000 221 T CB 1.976 70.867 68.868 0.040 0.000 1.034 221 T HN 0.739 nan 8.240 nan 0.000 0.467 222 A N 2.479 125.248 122.820 -0.084 0.000 2.566 222 A HA 0.909 5.231 4.320 0.004 0.000 0.292 222 A C -3.147 174.210 177.584 -0.379 0.000 1.112 222 A CA -2.194 49.565 52.037 -0.462 0.000 0.707 222 A CB 1.015 19.989 19.000 -0.042 0.000 1.302 222 A HN 0.645 nan 8.150 nan 0.000 0.409 223 P HA 0.185 nan 4.420 nan 0.000 0.268 223 P C 0.838 178.095 177.300 -0.072 0.000 1.205 223 P CA 0.196 63.143 63.100 -0.256 0.000 0.771 223 P CB 0.823 32.353 31.700 -0.284 0.000 0.858 224 S N 1.905 117.592 115.700 -0.022 0.000 2.427 224 S HA -0.270 4.202 4.470 0.004 0.000 0.231 224 S C 1.561 176.194 174.600 0.055 0.000 1.045 224 S CA 1.663 59.881 58.200 0.030 0.000 1.154 224 S CB -0.854 62.371 63.200 0.041 0.000 1.093 224 S HN 0.594 nan 8.310 nan 0.000 0.422 225 E N -0.196 120.039 120.200 0.058 0.000 2.070 225 E HA -0.217 4.136 4.350 0.004 0.000 0.197 225 E C 1.896 178.547 176.600 0.085 0.000 1.004 225 E CA 1.417 57.856 56.400 0.066 0.000 0.805 225 E CB -0.333 29.403 29.700 0.060 0.000 0.744 225 E HN 0.528 nan 8.360 nan 0.000 0.451 226 F N 1.365 121.291 119.950 -0.039 0.000 2.069 226 F HA -0.230 4.299 4.527 0.004 0.000 0.298 226 F C 2.260 178.062 175.800 0.004 0.000 1.113 226 F CA 1.247 59.234 58.000 -0.021 0.000 1.214 226 F CB -0.222 38.738 39.000 -0.066 0.000 0.978 226 F HN -0.011 nan 8.300 nan 0.000 0.474 227 L N 0.991 122.308 121.223 0.156 0.000 2.093 227 L HA -0.197 4.146 4.340 0.004 0.000 0.208 227 L C 1.855 178.599 176.870 -0.211 0.000 1.085 227 L CA 1.823 56.616 54.840 -0.079 0.000 0.755 227 L CB -1.287 40.676 42.059 -0.160 0.000 0.904 227 L HN 0.075 nan 8.230 nan 0.000 0.435 228 N N -0.256 118.431 118.700 -0.022 0.000 2.166 228 N HA -0.173 4.570 4.740 0.004 0.000 0.186 228 N C 1.733 177.282 175.510 0.064 0.000 1.019 228 N CA 1.297 54.402 53.050 0.091 0.000 0.856 228 N CB -0.135 38.418 38.487 0.110 0.000 0.993 228 N HN 0.377 nan 8.380 nan 0.000 0.426 229 K N -0.528 119.864 120.400 -0.014 0.000 2.057 229 K HA -0.081 4.241 4.320 0.004 0.000 0.206 229 K C 1.743 178.335 176.600 -0.013 0.000 1.050 229 K CA 0.690 56.958 56.287 -0.031 0.000 0.935 229 K CB -0.301 32.141 32.500 -0.097 0.000 0.715 229 K HN 0.132 nan 8.250 nan 0.000 0.439 230 F N 1.458 121.258 119.950 -0.250 0.000 2.069 230 F HA -0.219 4.310 4.527 0.004 0.000 0.298 230 F C 1.768 177.544 175.800 -0.040 0.000 1.113 230 F CA 1.444 59.318 58.000 -0.211 0.000 1.214 230 F CB -0.628 38.173 39.000 -0.332 0.000 0.978 230 F HN -0.066 nan 8.300 nan 0.000 0.474 231 F N 0.290 120.178 119.950 -0.103 0.000 2.031 231 F HA -0.196 4.333 4.527 0.003 0.000 0.295 231 F C 2.728 178.448 175.800 -0.134 0.000 1.133 231 F CA 0.755 58.645 58.000 -0.183 0.000 1.188 231 F CB -1.148 37.824 39.000 -0.047 0.000 0.974 231 F HN 0.069 nan 8.300 nan 0.000 0.473 232 A N 0.438 123.352 122.820 0.156 0.000 2.009 232 A HA -0.284 4.039 4.320 0.004 0.000 0.222 232 A C 1.835 179.431 177.584 0.019 0.000 1.175 232 A CA 2.242 54.324 52.037 0.074 0.000 0.651 232 A CB -0.906 18.132 19.000 0.063 0.000 0.815 232 A HN 0.451 nan 8.150 nan 0.000 0.459 233 N N -0.673 118.019 118.700 -0.014 0.000 2.331 233 N HA 0.063 4.805 4.740 0.004 0.000 0.180 233 N C 0.776 176.252 175.510 -0.057 0.000 1.019 233 N CA 0.639 53.668 53.050 -0.035 0.000 0.881 233 N CB -0.175 38.287 38.487 -0.042 0.000 0.972 233 N HN 0.500 nan 8.380 nan 0.000 0.435 234 L N -0.010 121.158 121.223 -0.091 0.000 2.635 234 L HA 0.254 4.596 4.340 0.004 0.000 0.250 234 L C 0.898 177.739 176.870 -0.049 0.000 1.117 234 L CA -0.509 54.273 54.840 -0.096 0.000 0.834 234 L CB 0.483 42.428 42.059 -0.190 0.000 1.544 234 L HN -0.163 nan 8.230 nan 0.000 0.511 235 N N -1.026 117.646 118.700 -0.046 0.000 2.346 235 N HA 0.130 4.873 4.740 0.004 0.000 0.225 235 N C -0.922 174.559 175.510 -0.048 0.000 1.144 235 N CA -0.317 52.712 53.050 -0.035 0.000 0.837 235 N CB 0.423 38.894 38.487 -0.026 0.000 1.069 235 N HN 0.149 nan 8.380 nan 0.000 0.487 236 V N 1.935 121.806 119.914 -0.072 0.000 2.488 236 V HA 0.256 4.378 4.120 0.004 0.000 0.277 236 V C 0.269 176.283 176.094 -0.133 0.000 1.046 236 V CA 0.072 62.278 62.300 -0.157 0.000 0.986 236 V CB 0.964 32.560 31.823 -0.378 0.000 0.989 236 V HN 0.147 nan 8.190 nan 0.000 0.475 237 I N 4.321 124.825 120.570 -0.110 0.000 2.608 237 I HA 0.456 4.628 4.170 0.004 0.000 0.295 237 I C -0.083 175.953 176.117 -0.135 0.000 1.049 237 I CA -0.762 60.488 61.300 -0.083 0.000 1.063 237 I CB 2.196 40.155 38.000 -0.067 0.000 1.248 237 I HN 0.511 nan 8.210 nan 0.000 0.424 238 K N 4.180 124.453 120.400 -0.211 0.000 2.174 238 K HA 0.501 4.824 4.320 0.004 0.000 0.275 238 K C -1.075 175.333 176.600 -0.321 0.000 1.015 238 K CA -0.489 55.489 56.287 -0.515 0.000 0.933 238 K CB 1.505 33.611 32.500 -0.656 0.000 1.025 238 K HN 0.356 nan 8.250 nan 0.000 0.463 239 V N 6.483 126.218 119.914 -0.297 0.000 2.432 239 V HA 0.177 4.300 4.120 0.004 0.000 0.271 239 V C -2.175 173.753 176.094 -0.276 0.000 1.046 239 V CA -2.021 60.166 62.300 -0.187 0.000 0.945 239 V CB 0.989 32.785 31.823 -0.046 0.000 0.992 239 V HN 0.798 nan 8.190 nan 0.000 0.471 240 P HA 0.145 nan 4.420 nan 0.000 0.263 240 P C -0.082 176.932 177.300 -0.478 0.000 1.195 240 P CA 0.300 63.046 63.100 -0.591 0.000 0.762 240 P CB -0.035 31.252 31.700 -0.688 0.000 0.799 241 F N -0.284 119.589 119.950 -0.128 0.000 2.840 241 F HA -0.215 4.315 4.527 0.005 0.000 0.310 241 F C -0.002 175.678 175.800 -0.200 0.000 0.688 241 F CA 0.436 58.359 58.000 -0.128 0.000 1.286 241 F CB -2.192 36.754 39.000 -0.090 0.000 1.612 241 F HN 0.222 nan 8.300 nan 0.000 0.335 242 L N 0.120 121.225 121.223 -0.197 0.000 2.422 242 L HA 0.487 4.830 4.340 0.004 0.000 0.264 242 L C -2.209 174.312 176.870 -0.583 0.000 0.984 242 L CA -1.805 52.743 54.840 -0.486 0.000 0.819 242 L CB 2.486 44.139 42.059 -0.677 0.000 1.330 242 L HN -0.439 nan 8.230 nan 0.000 0.410 243 P HA 0.172 nan 4.420 nan 0.000 0.228 243 P C -1.111 176.197 177.300 0.013 0.000 1.748 243 P CA 0.566 63.528 63.100 -0.230 0.000 0.909 243 P CB -0.606 31.065 31.700 -0.047 0.000 1.882 244 F N 0.011 119.883 119.950 -0.131 0.000 2.540 244 F HA 0.448 4.979 4.527 0.006 0.000 0.317 244 F C -0.037 175.596 175.800 -0.278 0.000 1.104 244 F CA -1.322 56.628 58.000 -0.083 0.000 0.913 244 F CB 1.942 40.907 39.000 -0.058 0.000 1.170 244 F HN -0.132 nan 8.300 nan 0.000 0.450 245 Y N 2.234 122.613 120.300 0.132 0.000 2.341 245 Y HA 0.598 5.150 4.550 0.004 0.000 0.338 245 Y C -0.223 175.633 175.900 -0.074 0.000 0.965 245 Y CA -1.130 56.918 58.100 -0.087 0.000 1.108 245 Y CB 2.091 40.359 38.460 -0.320 0.000 1.180 245 Y HN 0.385 nan 8.280 nan 0.000 0.458 246 V N -0.097 119.826 119.914 0.015 0.000 3.078 246 V HA 1.017 5.140 4.120 0.004 0.000 0.311 246 V C -0.595 175.484 176.094 -0.024 0.000 1.138 246 V CA -0.539 61.763 62.300 0.003 0.000 1.007 246 V CB 1.830 33.653 31.823 0.000 0.000 1.045 246 V HN 0.824 nan 8.190 nan 0.000 0.432 247 T N -0.968 113.578 114.554 -0.012 0.000 2.647 247 T HA 0.614 4.966 4.350 0.004 0.000 0.295 247 T C 0.016 174.707 174.700 -0.014 0.000 1.126 247 T CA -0.103 61.986 62.100 -0.017 0.000 1.040 247 T CB 1.074 69.935 68.868 -0.013 0.000 1.472 247 T HN 1.587 nan 8.240 nan 0.000 0.500 248 T N -0.809 113.736 114.554 -0.015 0.000 2.869 248 T HA 0.268 4.620 4.350 0.004 0.000 0.295 248 T C 1.409 176.097 174.700 -0.020 0.000 0.987 248 T CA -0.622 61.468 62.100 -0.017 0.000 1.109 248 T CB -0.009 68.850 68.868 -0.015 0.000 0.932 248 T HN 0.777 nan 8.240 nan 0.000 0.518 249 c N 2.635 121.220 118.600 -0.026 0.000 2.409 249 c HA -0.057 4.515 4.570 0.004 0.000 0.288 249 c C 2.089 176.159 174.090 -0.034 0.000 1.395 249 c CA 0.977 57.285 56.329 -0.036 0.000 1.792 249 c CB -1.620 40.867 42.510 -0.038 0.000 1.847 249 c HN 1.069 nan 8.230 nan 0.000 0.534 250 D N -0.427 119.959 120.400 -0.024 0.000 2.349 250 D HA -0.034 4.608 4.640 0.004 0.000 0.214 250 D C 0.543 176.834 176.300 -0.014 0.000 1.063 250 D CA -0.069 53.920 54.000 -0.020 0.000 0.847 250 D CB -0.931 39.860 40.800 -0.015 0.000 0.933 250 D HN 0.200 nan 8.370 nan 0.000 0.513 251 N N 0.907 119.599 118.700 -0.014 0.000 2.396 251 N HA -0.032 4.710 4.740 0.004 0.000 0.287 251 N C 1.112 176.621 175.510 -0.000 0.000 1.316 251 N CA 0.504 53.550 53.050 -0.007 0.000 0.972 251 N CB 0.522 39.006 38.487 -0.005 0.000 1.341 251 N HN 0.428 nan 8.380 nan 0.000 0.487 252 K N 3.033 123.434 120.400 0.003 0.000 2.504 252 K HA -0.055 4.268 4.320 0.004 0.000 0.195 252 K C 1.318 177.932 176.600 0.024 0.000 1.036 252 K CA 0.903 57.196 56.287 0.010 0.000 0.984 252 K CB -0.118 32.387 32.500 0.008 0.000 0.788 252 K HN 0.583 nan 8.250 nan 0.000 0.488 253 E N -0.056 120.158 120.200 0.023 0.000 2.299 253 E HA 0.049 4.402 4.350 0.004 0.000 0.193 253 E C 0.187 176.825 176.600 0.063 0.000 0.998 253 E CA -0.041 56.379 56.400 0.033 0.000 0.851 253 E CB -0.079 29.628 29.700 0.012 0.000 0.795 253 E HN 0.412 nan 8.360 nan 0.000 0.492 254 M N 2.920 122.562 119.600 0.070 0.000 2.504 254 M HA 0.027 4.510 4.480 0.004 0.000 0.378 254 M C -2.162 174.264 176.300 0.212 0.000 1.706 254 M CA -1.235 54.155 55.300 0.149 0.000 1.036 254 M CB -1.039 31.625 32.600 0.106 0.000 2.129 254 M HN -0.192 nan 8.290 nan 0.000 0.474 255 P HA 0.255 nan 4.420 nan 0.000 0.276 255 P C -0.240 177.278 177.300 0.363 0.000 1.261 255 P CA -0.446 62.837 63.100 0.306 0.000 0.800 255 P CB 0.541 32.452 31.700 0.351 0.000 1.066 256 T N 1.250 115.966 114.554 0.271 0.000 2.817 256 T HA 0.358 4.711 4.350 0.004 0.000 0.293 256 T C 0.130 174.986 174.700 0.260 0.000 0.964 256 T CA -0.306 61.963 62.100 0.282 0.000 1.085 256 T CB -0.204 68.783 68.868 0.199 0.000 0.921 256 T HN 0.140 nan 8.240 nan 0.000 0.502 257 L N 3.820 125.226 121.223 0.306 0.000 2.371 257 L HA 0.448 4.790 4.340 0.004 0.000 0.272 257 L C 0.588 177.546 176.870 0.146 0.000 1.124 257 L CA -0.211 54.756 54.840 0.212 0.000 0.816 257 L CB 0.545 42.801 42.059 0.329 0.000 1.129 257 L HN 0.586 nan 8.230 nan 0.000 0.448 258 E N 2.878 123.010 120.200 -0.113 0.000 2.241 258 E HA 0.445 4.798 4.350 0.004 0.000 0.263 258 E C -1.629 174.742 176.600 -0.382 0.000 0.882 258 E CA -0.403 55.942 56.400 -0.091 0.000 0.769 258 E CB 1.969 31.631 29.700 -0.063 0.000 1.185 258 E HN 0.270 nan 8.360 nan 0.000 0.415 259 F N 2.420 122.414 119.950 0.074 0.000 2.445 259 F HA 0.429 4.958 4.527 0.004 0.000 0.348 259 F C 0.106 175.905 175.800 -0.002 0.000 1.125 259 F CA -0.862 57.130 58.000 -0.012 0.000 0.983 259 F CB 1.304 40.259 39.000 -0.076 0.000 1.198 259 F HN 0.009 nan 8.300 nan 0.000 0.436 260 K N 1.868 122.322 120.400 0.090 0.000 2.316 260 K HA 0.641 4.963 4.320 0.004 0.000 0.251 260 K C -0.200 176.395 176.600 -0.010 0.000 0.934 260 K CA -0.683 55.599 56.287 -0.008 0.000 0.802 260 K CB 2.509 34.987 32.500 -0.037 0.000 1.171 260 K HN 0.671 nan 8.250 nan 0.000 0.426 261 S N 0.905 116.580 115.700 -0.042 0.000 3.884 261 S HA 0.449 4.921 4.470 0.004 0.000 0.212 261 S C 1.339 175.922 174.600 -0.029 0.000 1.037 261 S CA 0.043 58.231 58.200 -0.020 0.000 1.611 261 S CB 0.015 63.222 63.200 0.012 0.000 0.898 261 S HN 0.558 nan 8.310 nan 0.000 0.672 262 A N 2.319 125.128 122.820 -0.018 0.000 1.832 262 A HA 0.100 4.423 4.320 0.004 0.000 0.214 262 A C 1.581 179.146 177.584 -0.031 0.000 1.242 262 A CA 1.546 53.573 52.037 -0.018 0.000 0.603 262 A CB -1.405 17.593 19.000 -0.003 0.000 0.902 262 A HN 0.927 nan 8.150 nan 0.000 0.455 263 N N -0.820 117.862 118.700 -0.031 0.000 2.275 263 N HA 0.164 4.906 4.740 0.004 0.000 0.236 263 N C -0.957 174.502 175.510 -0.085 0.000 1.154 263 N CA -0.399 52.626 53.050 -0.042 0.000 0.866 263 N CB 0.160 38.639 38.487 -0.013 0.000 1.093 263 N HN 0.267 nan 8.380 nan 0.000 0.515 264 N N -0.708 117.899 118.700 -0.155 0.000 2.277 264 N HA 0.356 5.098 4.740 0.004 0.000 0.286 264 N C -1.450 173.772 175.510 -0.480 0.000 1.140 264 N CA -0.272 52.580 53.050 -0.329 0.000 0.799 264 N CB 2.128 40.367 38.487 -0.413 0.000 1.596 264 N HN -0.016 nan 8.380 nan 0.000 0.473 265 T N 1.740 115.966 114.554 -0.546 0.000 2.809 265 T HA 0.485 4.838 4.350 0.004 0.000 0.284 265 T C -1.061 173.338 174.700 -0.502 0.000 0.992 265 T CA -0.347 61.496 62.100 -0.428 0.000 0.957 265 T CB 0.290 69.049 68.868 -0.181 0.000 0.942 265 T HN 0.214 nan 8.240 nan 0.000 0.439 266 Y N 1.742 122.039 120.300 -0.006 0.000 2.393 266 Y HA 0.641 5.194 4.550 0.004 0.000 0.341 266 Y C 0.940 176.983 175.900 0.238 0.000 0.988 266 Y CA -1.059 57.039 58.100 -0.003 0.000 1.078 266 Y CB 1.798 40.056 38.460 -0.336 0.000 1.203 266 Y HN 0.668 nan 8.280 nan 0.000 0.453 267 T N 0.387 115.249 114.554 0.514 0.000 2.916 267 T HA 0.768 5.121 4.350 0.004 0.000 0.292 267 T C -1.680 173.273 174.700 0.422 0.000 1.055 267 T CA -0.838 61.511 62.100 0.414 0.000 1.009 267 T CB 1.824 70.843 68.868 0.252 0.000 1.118 267 T HN 0.422 nan 8.240 nan 0.000 0.497 268 L N 1.926 123.395 121.223 0.410 0.000 2.568 268 L HA 0.519 4.861 4.340 0.004 0.000 0.262 268 L C -0.839 176.311 176.870 0.467 0.000 0.980 268 L CA -0.333 54.744 54.840 0.394 0.000 0.882 268 L CB 1.494 43.871 42.059 0.529 0.000 1.198 268 L HN 0.808 nan 8.230 nan 0.000 0.425 269 E N 4.742 125.191 120.200 0.416 0.000 2.374 269 E HA 0.297 4.650 4.350 0.004 0.000 0.260 269 E C -1.773 174.963 176.600 0.228 0.000 1.101 269 E CA -1.440 55.164 56.400 0.339 0.000 0.907 269 E CB 0.210 30.071 29.700 0.268 0.000 1.014 269 E HN 0.321 nan 8.360 nan 0.000 0.427 270 P HA -0.233 nan 4.420 nan 0.000 0.217 270 P C 0.221 177.235 177.300 -0.476 0.000 1.151 270 P CA 1.501 64.261 63.100 -0.567 0.000 0.849 270 P CB 0.139 31.685 31.700 -0.257 0.000 0.787 271 E N -2.008 118.059 120.200 -0.221 0.000 2.265 271 E HA -0.201 4.152 4.350 0.004 0.000 0.196 271 E C 1.428 177.843 176.600 -0.307 0.000 0.996 271 E CA 1.023 57.261 56.400 -0.270 0.000 0.832 271 E CB -0.738 28.776 29.700 -0.310 0.000 0.756 271 E HN 0.452 nan 8.360 nan 0.000 0.491 272 Y N -0.668 119.602 120.300 -0.050 0.000 2.517 272 Y HA -0.052 4.500 4.550 0.004 0.000 0.281 272 Y C 1.280 177.262 175.900 0.136 0.000 1.125 272 Y CA 0.490 58.620 58.100 0.051 0.000 1.283 272 Y CB 0.279 38.802 38.460 0.104 0.000 1.042 272 Y HN 0.239 nan 8.280 nan 0.000 0.547 273 Y N -3.161 117.261 120.300 0.203 0.000 2.641 273 Y HA 0.558 5.110 4.550 0.004 0.000 0.248 273 Y C -0.461 175.512 175.900 0.121 0.000 1.170 273 Y CA -1.060 57.142 58.100 0.169 0.000 1.201 273 Y CB -0.392 38.184 38.460 0.192 0.000 1.232 273 Y HN -0.190 nan 8.280 nan 0.000 0.537 274 M N 2.198 121.737 119.600 -0.102 0.000 2.134 274 M HA 0.346 4.829 4.480 0.004 0.000 0.310 274 M C -1.342 174.931 176.300 -0.046 0.000 0.966 274 M CA -0.119 55.140 55.300 -0.068 0.000 0.922 274 M CB 1.592 34.089 32.600 -0.171 0.000 1.537 274 M HN 0.187 nan 8.290 nan 0.000 0.424 275 N N 4.266 122.958 118.700 -0.013 0.000 2.407 275 N HA 0.479 5.222 4.740 0.004 0.000 0.277 275 N C -2.720 172.763 175.510 -0.045 0.000 0.995 275 N CA -1.708 51.324 53.050 -0.031 0.000 0.903 275 N CB 1.917 40.391 38.487 -0.021 0.000 1.218 275 N HN 0.222 nan 8.380 nan 0.000 0.487 276 P HA 0.096 nan 4.420 nan 0.000 0.271 276 P C -0.369 176.899 177.300 -0.053 0.000 1.216 276 P CA 0.042 63.114 63.100 -0.046 0.000 0.771 276 P CB 0.667 32.344 31.700 -0.039 0.000 0.864 277 I N 4.700 125.233 120.570 -0.061 0.000 2.227 277 I HA 0.045 4.217 4.170 0.004 0.000 0.297 277 I C 1.694 177.783 176.117 -0.045 0.000 1.173 277 I CA -0.163 61.092 61.300 -0.075 0.000 1.356 277 I CB -0.284 37.656 38.000 -0.099 0.000 1.485 277 I HN 0.351 nan 8.210 nan 0.000 0.604 278 L N 1.453 122.655 121.223 -0.034 0.000 2.362 278 L HA -0.056 4.287 4.340 0.004 0.000 0.219 278 L C 1.794 178.656 176.870 -0.013 0.000 1.134 278 L CA 1.089 55.917 54.840 -0.019 0.000 0.807 278 L CB -0.612 41.440 42.059 -0.011 0.000 0.927 278 L HN 0.432 nan 8.230 nan 0.000 0.447 279 E N 0.587 120.777 120.200 -0.017 0.000 2.358 279 E HA -0.070 4.282 4.350 0.004 0.000 0.195 279 E C 1.923 178.521 176.600 -0.003 0.000 1.010 279 E CA 1.158 57.555 56.400 -0.006 0.000 0.856 279 E CB 0.302 29.999 29.700 -0.004 0.000 0.795 279 E HN 0.549 nan 8.360 nan 0.000 0.504 280 V N -0.057 119.850 119.914 -0.012 0.000 3.141 280 V HA 0.120 4.243 4.120 0.004 0.000 0.225 280 V C -1.162 174.929 176.094 -0.006 0.000 1.352 280 V CA 0.764 63.062 62.300 -0.004 0.000 1.316 280 V CB 1.275 33.098 31.823 0.000 0.000 1.126 280 V HN 0.076 nan 8.190 nan 0.000 0.493 281 D N 0.064 120.456 120.400 -0.014 0.000 2.301 281 D HA 0.107 4.749 4.640 0.004 0.000 0.203 281 D C -0.104 176.184 176.300 -0.020 0.000 1.300 281 D CA 0.381 54.373 54.000 -0.013 0.000 0.899 281 D CB 0.880 41.674 40.800 -0.010 0.000 1.597 281 D HN 0.422 nan 8.370 nan 0.000 0.538 282 D N 1.592 121.981 120.400 -0.019 0.000 2.384 282 D HA -0.148 4.495 4.640 0.004 0.000 0.222 282 D C 1.364 177.650 176.300 -0.023 0.000 0.976 282 D CA 1.099 55.085 54.000 -0.022 0.000 0.915 282 D CB -0.400 40.388 40.800 -0.020 0.000 0.896 282 D HN 0.433 nan 8.370 nan 0.000 0.523 283 T N -1.903 112.639 114.554 -0.020 0.000 3.067 283 T HA 0.120 4.473 4.350 0.004 0.000 0.261 283 T C 1.099 175.786 174.700 -0.021 0.000 1.110 283 T CA -0.186 61.903 62.100 -0.019 0.000 1.113 283 T CB -0.146 68.713 68.868 -0.015 0.000 0.917 283 T HN 0.085 nan 8.240 nan 0.000 0.499 284 L N 1.119 122.328 121.223 -0.023 0.000 2.307 284 L HA 0.549 4.892 4.340 0.004 0.000 0.282 284 L C -0.428 176.422 176.870 -0.033 0.000 1.051 284 L CA -1.124 53.701 54.840 -0.025 0.000 0.804 284 L CB 1.371 43.416 42.059 -0.023 0.000 1.197 284 L HN 0.178 nan 8.230 nan 0.000 0.431 285 c N 3.206 121.789 118.600 -0.029 0.000 2.455 285 c HA 0.536 5.108 4.570 0.004 0.000 0.320 285 c C 0.302 174.382 174.090 -0.016 0.000 1.226 285 c CA -0.715 55.596 56.329 -0.030 0.000 1.569 285 c CB 1.819 44.311 42.510 -0.030 0.000 2.200 285 c HN 0.781 nan 8.230 nan 0.000 0.491 286 M N 2.783 122.368 119.600 -0.025 0.000 2.274 286 M HA 0.522 5.004 4.480 0.004 0.000 0.344 286 M C -0.926 175.429 176.300 0.093 0.000 1.161 286 M CA -0.138 55.166 55.300 0.006 0.000 1.126 286 M CB 0.714 33.267 32.600 -0.080 0.000 1.522 286 M HN 0.521 nan 8.290 nan 0.000 0.461 287 I N 2.341 123.017 120.570 0.177 0.000 2.331 287 I HA 0.154 4.326 4.170 0.004 0.000 0.292 287 I C 0.754 177.060 176.117 0.315 0.000 0.998 287 I CA -0.152 61.332 61.300 0.307 0.000 1.267 287 I CB 1.604 39.823 38.000 0.364 0.000 1.386 287 I HN 0.669 nan 8.210 nan 0.000 0.476 288 T N 4.287 119.042 114.554 0.335 0.000 3.820 288 T HA 0.459 4.812 4.350 0.004 0.000 0.224 288 T C 0.015 174.852 174.700 0.229 0.000 0.869 288 T CA -0.369 61.888 62.100 0.262 0.000 0.932 288 T CB -0.791 68.223 68.868 0.244 0.000 1.259 288 T HN 0.426 nan 8.240 nan 0.000 0.676 289 M N 1.875 121.621 119.600 0.244 0.000 2.327 289 M HA 0.549 5.032 4.480 0.004 0.000 0.298 289 M C -1.101 175.311 176.300 0.187 0.000 1.065 289 M CA -0.705 54.698 55.300 0.171 0.000 0.916 289 M CB 2.745 35.387 32.600 0.070 0.000 1.630 289 M HN 0.132 nan 8.290 nan 0.000 0.442 290 L N 3.039 124.344 121.223 0.136 0.000 2.370 290 L HA 0.697 5.040 4.340 0.004 0.000 0.266 290 L C -2.482 174.431 176.870 0.073 0.000 1.002 290 L CA -2.083 52.841 54.840 0.140 0.000 0.818 290 L CB 2.544 44.713 42.059 0.183 0.000 1.325 290 L HN 0.340 nan 8.230 nan 0.000 0.418 291 P HA 0.226 nan 4.420 nan 0.000 0.287 291 P C -1.090 176.238 177.300 0.047 0.000 1.307 291 P CA -0.241 62.887 63.100 0.046 0.000 0.777 291 P CB 1.101 32.858 31.700 0.095 0.000 0.883 292 V N 4.172 124.083 119.914 -0.005 0.000 2.509 292 V HA 0.154 4.276 4.120 0.004 0.000 0.289 292 V C -0.408 175.659 176.094 -0.046 0.000 1.026 292 V CA -0.498 61.799 62.300 -0.004 0.000 0.872 292 V CB 1.821 33.648 31.823 0.007 0.000 1.017 292 V HN 0.416 nan 8.190 nan 0.000 0.436 293 D N 5.172 125.557 120.400 -0.025 0.000 2.470 293 D HA 0.333 4.976 4.640 0.004 0.000 0.226 293 D C 0.849 177.133 176.300 -0.026 0.000 1.196 293 D CA 0.187 54.164 54.000 -0.039 0.000 0.979 293 D CB 1.565 42.356 40.800 -0.016 0.000 1.059 293 D HN 0.428 nan 8.370 nan 0.000 0.515 294 I N 0.511 121.057 120.570 -0.040 0.000 2.364 294 I HA -0.068 4.104 4.170 0.004 0.000 0.241 294 I C 0.726 176.836 176.117 -0.011 0.000 1.082 294 I CA 0.679 61.972 61.300 -0.013 0.000 1.401 294 I CB 0.369 38.366 38.000 -0.004 0.000 1.126 294 I HN 0.112 nan 8.210 nan 0.000 0.429 295 D N -0.705 119.677 120.400 -0.030 0.000 2.584 295 D HA 0.182 4.824 4.640 0.004 0.000 0.238 295 D C 0.432 176.709 176.300 -0.038 0.000 1.302 295 D CA 0.088 54.077 54.000 -0.020 0.000 0.884 295 D CB 0.502 41.303 40.800 0.002 0.000 1.456 295 D HN 0.105 nan 8.370 nan 0.000 0.528 296 S N 2.324 117.996 115.700 -0.046 0.000 2.189 296 S HA -0.364 4.109 4.470 0.004 0.000 0.208 296 S C 0.808 175.364 174.600 -0.074 0.000 1.231 296 S CA 2.201 60.371 58.200 -0.049 0.000 1.820 296 S CB -1.159 62.025 63.200 -0.026 0.000 2.535 296 S HN 0.815 nan 8.310 nan 0.000 0.618 297 N N 0.085 118.749 118.700 -0.061 0.000 2.628 297 N HA 0.290 5.033 4.740 0.004 0.000 0.299 297 N C -1.334 174.197 175.510 0.034 0.000 1.834 297 N CA -0.152 52.878 53.050 -0.034 0.000 0.871 297 N CB 0.309 38.790 38.487 -0.011 0.000 1.377 297 N HN 0.274 nan 8.380 nan 0.000 0.493 298 T N 0.985 115.506 114.554 -0.055 0.000 2.792 298 T HA 0.550 4.902 4.350 0.004 0.000 0.280 298 T C -0.855 173.802 174.700 -0.072 0.000 0.990 298 T CA -0.208 61.907 62.100 0.025 0.000 0.960 298 T CB 0.807 69.675 68.868 0.001 0.000 0.939 298 T HN 0.116 nan 8.240 nan 0.000 0.439 299 F N 1.783 121.675 119.950 -0.097 0.000 2.556 299 F HA 0.675 5.205 4.527 0.005 0.000 0.327 299 F C 0.128 175.895 175.800 -0.055 0.000 1.059 299 F CA -1.354 56.601 58.000 -0.076 0.000 0.953 299 F CB 1.578 40.523 39.000 -0.092 0.000 1.227 299 F HN 0.251 nan 8.300 nan 0.000 0.478 300 I N 2.915 123.574 120.570 0.149 0.000 2.406 300 I HA 0.296 4.469 4.170 0.004 0.000 0.290 300 I C -1.006 175.113 176.117 0.003 0.000 0.999 300 I CA -0.639 60.694 61.300 0.055 0.000 1.124 300 I CB 1.927 39.951 38.000 0.040 0.000 1.289 300 I HN 0.335 nan 8.210 nan 0.000 0.441 301 L N 6.290 127.430 121.223 -0.139 0.000 2.302 301 L HA 0.407 4.749 4.340 0.004 0.000 0.285 301 L C 0.859 177.676 176.870 -0.089 0.000 1.090 301 L CA -0.129 54.547 54.840 -0.274 0.000 0.866 301 L CB 0.632 42.197 42.059 -0.824 0.000 1.244 301 L HN 0.739 nan 8.230 nan 0.000 0.435 302 G N 0.741 109.551 108.800 0.015 0.000 2.641 302 G HA2 -0.003 3.960 3.960 0.004 0.000 0.239 302 G HA3 -0.003 3.960 3.960 0.004 0.000 0.239 302 G C 0.640 175.583 174.900 0.072 0.000 1.402 302 G CA -0.212 44.907 45.100 0.031 0.000 1.046 302 G HN 0.582 nan 8.290 nan 0.000 0.565 303 D N 0.071 120.488 120.400 0.028 0.000 2.154 303 D HA -0.150 4.492 4.640 0.004 0.000 0.190 303 D C -0.089 176.260 176.300 0.083 0.000 1.003 303 D CA 1.911 55.921 54.000 0.018 0.000 0.849 303 D CB -0.794 39.997 40.800 -0.015 0.000 0.942 303 D HN 0.043 nan 8.370 nan 0.000 0.446 304 P HA -0.117 nan 4.420 nan 0.000 0.215 304 P C 1.498 178.927 177.300 0.215 0.000 1.153 304 P CA 0.905 64.115 63.100 0.183 0.000 0.853 304 P CB -0.371 31.466 31.700 0.229 0.000 0.788 305 F N -0.246 119.751 119.950 0.079 0.000 2.186 305 F HA -0.071 4.458 4.527 0.004 0.000 0.299 305 F C 1.981 177.835 175.800 0.089 0.000 1.090 305 F CA 1.474 59.514 58.000 0.067 0.000 1.307 305 F CB -0.560 38.406 39.000 -0.056 0.000 1.019 305 F HN -0.244 nan 8.300 nan 0.000 0.489 306 M N -0.368 119.379 119.600 0.245 0.000 2.619 306 M HA -0.025 4.457 4.480 0.004 0.000 0.251 306 M C 1.777 178.091 176.300 0.024 0.000 1.106 306 M CA 0.458 55.849 55.300 0.153 0.000 1.086 306 M CB -0.165 32.511 32.600 0.128 0.000 1.465 306 M HN -0.026 nan 8.290 nan 0.000 0.506 307 R N 0.778 121.282 120.500 0.007 0.000 2.090 307 R HA -0.059 4.283 4.340 0.004 0.000 0.228 307 R C 2.046 178.321 176.300 -0.042 0.000 1.110 307 R CA 1.157 57.248 56.100 -0.014 0.000 0.973 307 R CB -0.444 29.891 30.300 0.058 0.000 0.869 307 R HN 0.438 nan 8.270 nan 0.000 0.440 308 K N -0.451 119.849 120.400 -0.167 0.000 2.067 308 K HA -0.036 4.287 4.320 0.004 0.000 0.203 308 K C -0.128 176.213 176.600 -0.432 0.000 1.048 308 K CA 0.773 56.795 56.287 -0.441 0.000 0.954 308 K CB 0.183 32.090 32.500 -0.989 0.000 0.737 308 K HN -0.037 nan 8.250 nan 0.000 0.444 309 Y N 0.535 120.636 120.300 -0.331 0.000 2.328 309 Y HA 0.213 4.766 4.550 0.004 0.000 0.337 309 Y C -0.306 175.619 175.900 0.041 0.000 1.008 309 Y CA -1.330 56.676 58.100 -0.157 0.000 1.129 309 Y CB 0.940 39.205 38.460 -0.324 0.000 1.185 309 Y HN 0.014 nan 8.280 nan 0.000 0.476 310 F N 4.162 124.197 119.950 0.142 0.000 2.399 310 F HA 0.520 5.049 4.527 0.004 0.000 0.342 310 F C 0.069 175.872 175.800 0.006 0.000 1.106 310 F CA -0.323 57.747 58.000 0.117 0.000 1.196 310 F CB 0.735 39.851 39.000 0.194 0.000 1.163 310 F HN 0.493 nan 8.300 nan 0.000 0.547 311 T N 3.150 117.202 114.554 -0.835 0.000 2.893 311 T HA 0.716 5.068 4.350 0.004 0.000 0.291 311 T C -1.134 172.882 174.700 -1.141 0.000 1.028 311 T CA -0.898 60.647 62.100 -0.925 0.000 0.995 311 T CB 1.558 70.079 68.868 -0.577 0.000 1.051 311 T HN 0.521 nan 8.240 nan 0.000 0.470 312 V N 2.458 121.649 119.914 -1.205 0.000 2.487 312 V HA 0.532 4.654 4.120 0.004 0.000 0.298 312 V C -1.278 174.109 176.094 -1.179 0.000 1.028 312 V CA -0.828 60.916 62.300 -0.926 0.000 0.860 312 V CB 1.096 32.523 31.823 -0.660 0.000 0.991 312 V HN 0.888 nan 8.190 nan 0.000 0.427 313 F N 2.930 122.242 119.950 -1.063 0.000 2.366 313 F HA 0.436 4.966 4.527 0.004 0.000 0.366 313 F C 0.248 175.417 175.800 -1.052 0.000 1.096 313 F CA -0.632 56.449 58.000 -1.531 0.000 1.060 313 F CB 1.113 38.469 39.000 -2.740 0.000 1.282 313 F HN 0.396 nan 8.300 nan 0.000 0.450 314 D N 2.634 122.800 120.400 -0.391 0.000 2.349 314 D HA 0.131 4.773 4.640 0.004 0.000 0.232 314 D C 0.243 176.674 176.300 0.218 0.000 1.071 314 D CA -0.227 53.744 54.000 -0.048 0.000 0.832 314 D CB 0.960 41.768 40.800 0.013 0.000 1.086 314 D HN 0.442 nan 8.370 nan 0.000 0.504 315 Y N 1.686 122.139 120.300 0.255 0.000 2.337 315 Y HA -0.084 4.468 4.550 0.004 0.000 0.293 315 Y C 2.044 178.082 175.900 0.231 0.000 1.123 315 Y CA 0.375 58.623 58.100 0.247 0.000 1.201 315 Y CB 0.279 38.680 38.460 -0.097 0.000 1.011 315 Y HN 0.375 nan 8.280 nan 0.000 0.545 316 D N 0.640 121.211 120.400 0.285 0.000 2.092 316 D HA -0.153 4.490 4.640 0.004 0.000 0.193 316 D C 1.340 177.722 176.300 0.137 0.000 0.994 316 D CA 1.470 55.573 54.000 0.171 0.000 0.828 316 D CB -0.240 40.618 40.800 0.096 0.000 0.963 316 D HN 0.359 nan 8.370 nan 0.000 0.450 317 K N 0.903 121.352 120.400 0.083 0.000 2.505 317 K HA 0.041 4.364 4.320 0.004 0.000 0.192 317 K C -0.185 176.461 176.600 0.077 0.000 1.025 317 K CA -0.043 56.242 56.287 -0.002 0.000 1.086 317 K CB 0.183 32.560 32.500 -0.204 0.000 0.840 317 K HN 0.193 nan 8.250 nan 0.000 0.514 318 E N 1.529 121.868 120.200 0.231 0.000 2.165 318 E HA -0.219 4.133 4.350 0.004 0.000 0.203 318 E C -0.707 176.023 176.600 0.217 0.000 1.335 318 E CA 0.521 57.099 56.400 0.298 0.000 0.708 318 E CB -1.449 28.351 29.700 0.167 0.000 1.105 318 E HN 0.443 nan 8.360 nan 0.000 0.346 319 S N -2.054 113.796 115.700 0.249 0.000 2.688 319 S HA 0.709 5.182 4.470 0.004 0.000 0.275 319 S C -0.474 174.185 174.600 0.098 0.000 1.175 319 S CA -1.072 57.247 58.200 0.198 0.000 0.818 319 S CB 2.117 65.425 63.200 0.180 0.000 1.157 319 S HN 0.046 nan 8.310 nan 0.000 0.482 320 V N 0.917 120.788 119.914 -0.071 0.000 2.448 320 V HA 0.767 4.889 4.120 0.004 0.000 0.295 320 V C 0.630 176.306 176.094 -0.696 0.000 1.025 320 V CA -0.260 61.680 62.300 -0.600 0.000 0.859 320 V CB 1.271 32.621 31.823 -0.788 0.000 0.988 320 V HN 1.160 nan 8.190 nan 0.000 0.431 321 G N 3.111 111.337 108.800 -0.958 0.000 2.389 321 G HA2 0.711 4.673 3.960 0.004 0.000 0.317 321 G HA3 0.711 4.673 3.960 0.004 0.000 0.317 321 G C -1.268 172.944 174.900 -1.147 0.000 1.137 321 G CA -0.245 44.193 45.100 -1.102 0.000 0.870 321 G HN 0.392 nan 8.290 nan 0.000 0.496 322 F N 0.236 119.905 119.950 -0.468 0.000 2.577 322 F HA 0.823 5.352 4.527 0.004 0.000 0.318 322 F C 0.430 176.233 175.800 0.005 0.000 1.065 322 F CA -0.550 57.293 58.000 -0.261 0.000 0.929 322 F CB 2.732 41.489 39.000 -0.405 0.000 1.237 322 F HN 0.769 nan 8.300 nan 0.000 0.468 323 A N 1.335 124.403 122.820 0.413 0.000 2.583 323 A HA 0.619 4.941 4.320 0.004 0.000 0.292 323 A C -1.586 176.240 177.584 0.404 0.000 1.045 323 A CA -0.825 51.471 52.037 0.431 0.000 0.672 323 A CB 0.898 20.110 19.000 0.353 0.000 1.283 323 A HN 0.555 nan 8.150 nan 0.000 0.419 324 I N 1.511 122.227 120.570 0.244 0.000 2.618 324 I HA 0.338 4.511 4.170 0.004 0.000 0.284 324 I C 1.068 177.287 176.117 0.169 0.000 1.146 324 I CA 0.280 61.600 61.300 0.034 0.000 1.425 324 I CB 0.507 38.502 38.000 -0.009 0.000 1.383 324 I HN 0.809 nan 8.210 nan 0.000 0.562 325 A N 7.603 130.503 122.820 0.134 0.000 2.363 325 A HA 0.312 4.635 4.320 0.004 0.000 0.270 325 A C 0.315 178.022 177.584 0.205 0.000 1.121 325 A CA -0.618 51.576 52.037 0.262 0.000 0.800 325 A CB 0.349 19.528 19.000 0.298 0.000 1.052 325 A HN 0.722 nan 8.150 nan 0.000 0.493 326 K N 2.142 122.672 120.400 0.216 0.000 2.270 326 K HA 0.179 4.501 4.320 0.004 0.000 0.276 326 K C 0.375 177.097 176.600 0.203 0.000 1.023 326 K CA -0.124 56.245 56.287 0.136 0.000 0.955 326 K CB 0.275 32.798 32.500 0.038 0.000 0.975 326 K HN 0.917 nan 8.250 nan 0.000 0.471 327 N N 0.000 118.785 118.700 0.142 0.000 1.763 327 N HA 0.000 4.742 4.740 0.004 0.000 0.220 327 N CA 0.000 53.145 53.050 0.158 0.000 0.885 327 N CB 0.000 38.613 38.487 0.210 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667