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 1snz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASVTRAVFG ELPSGGGTVE KFQLQSDLLR VDIISWGCTI TALEVKDRQG DATA SEQUENCE RASDVVLGFA ELEGYLQKQP YFGAVIGRVA NRIAKGTFKV DGKEYHLAIN DATA SEQUENCE KEPNSLHGGV RGFDKVLWTP RVLSNGVQFS RISPDGEEGY PGELKVWVTY DATA SEQUENCE TLDGGELIVN YRAQASQATP VNLTNHSYFN LAGQASPNIN DHEVTIEADT DATA SEQUENCE YLPVDETLIP TGEVAPVQGT AFDLRKPVEL GKHLQDFHLN GFDHNFCLKG DATA SEQUENCE SKEKHFCARV HHAASGRVLE VYTTQPGVQF YTGNFLDGTL KGKNGAVYPK DATA SEQUENCE HSGFCLETQN WPDAVNQPRF PPVLLRPGEE YDHTTWFKFS VA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 A N 1.639 124.483 122.820 0.040 0.000 2.540 2 A HA 0.461 4.781 4.320 -0.001 0.000 0.239 2 A C -0.021 177.584 177.584 0.035 0.000 1.061 2 A CA 0.588 52.649 52.037 0.041 0.000 0.758 2 A CB -0.189 18.839 19.000 0.047 0.000 0.991 2 A HN 0.664 nan 8.150 nan 0.000 0.502 3 S N 1.154 116.874 115.700 0.035 0.000 2.568 3 S HA 0.728 5.198 4.470 -0.001 0.000 0.302 3 S C -0.858 173.766 174.600 0.040 0.000 1.082 3 S CA -0.582 57.637 58.200 0.032 0.000 1.009 3 S CB 1.647 64.862 63.200 0.026 0.000 1.069 3 S HN 1.068 nan 8.310 nan 0.000 0.500 4 V N 2.977 122.918 119.914 0.045 0.000 2.524 4 V HA 0.541 4.661 4.120 -0.001 0.000 0.297 4 V C -0.067 176.066 176.094 0.064 0.000 1.035 4 V CA -0.602 61.738 62.300 0.066 0.000 0.867 4 V CB 1.397 33.269 31.823 0.081 0.000 1.004 4 V HN 1.128 nan 8.190 nan 0.000 0.426 5 T N 2.290 116.876 114.554 0.053 0.000 2.945 5 T HA 0.847 5.197 4.350 -0.001 0.000 0.286 5 T C -0.427 174.259 174.700 -0.023 0.000 1.025 5 T CA -0.911 61.199 62.100 0.018 0.000 1.039 5 T CB 2.359 71.227 68.868 -0.000 0.000 1.068 5 T HN 0.835 nan 8.240 nan 0.000 0.497 6 R N 0.153 120.597 120.500 -0.093 0.000 2.651 6 R HA 0.786 5.126 4.340 -0.001 0.000 0.278 6 R C -1.895 174.262 176.300 -0.238 0.000 1.010 6 R CA -0.928 54.996 56.100 -0.295 0.000 0.896 6 R CB 1.717 31.798 30.300 -0.365 0.000 1.211 6 R HN 0.966 nan 8.270 nan 0.000 0.456 7 A N 2.349 124.992 122.820 -0.295 0.000 2.602 7 A HA 0.516 4.836 4.320 -0.001 0.000 0.290 7 A C -1.296 176.214 177.584 -0.123 0.000 1.114 7 A CA -0.709 51.236 52.037 -0.152 0.000 0.683 7 A CB 1.824 20.779 19.000 -0.075 0.000 1.281 7 A HN 0.393 nan 8.150 nan 0.000 0.416 8 V N 1.356 121.246 119.914 -0.041 0.000 2.470 8 V HA 0.175 4.295 4.120 -0.001 0.000 0.276 8 V C 0.691 176.835 176.094 0.084 0.000 1.040 8 V CA 0.624 62.931 62.300 0.011 0.000 1.008 8 V CB 0.501 32.322 31.823 -0.004 0.000 0.990 8 V HN 0.899 nan 8.190 nan 0.000 0.477 9 F N 3.927 123.849 119.950 -0.046 0.000 2.505 9 F HA 0.596 5.123 4.527 -0.001 0.000 0.289 9 F C 1.061 176.845 175.800 -0.027 0.000 1.101 9 F CA 0.703 58.685 58.000 -0.030 0.000 1.446 9 F CB 0.508 39.497 39.000 -0.018 0.000 1.123 9 F HN 0.617 nan 8.300 nan 0.000 0.564 10 G N 0.076 108.807 108.800 -0.117 0.000 2.321 10 G HA2 0.379 4.339 3.960 -0.001 0.000 0.296 10 G HA3 0.379 4.339 3.960 -0.001 0.000 0.296 10 G C -1.876 172.961 174.900 -0.107 0.000 1.287 10 G CA -0.848 44.109 45.100 -0.237 0.000 0.846 10 G HN 0.022 nan 8.290 nan 0.000 0.508 11 E N -0.932 119.188 120.200 -0.133 0.000 2.293 11 E HA 0.644 4.994 4.350 -0.001 0.000 0.270 11 E C -0.483 176.041 176.600 -0.125 0.000 0.879 11 E CA -0.609 55.737 56.400 -0.090 0.000 0.756 11 E CB 2.177 31.836 29.700 -0.068 0.000 1.208 11 E HN 0.501 nan 8.360 nan 0.000 0.428 12 L N 4.504 125.661 121.223 -0.111 0.000 2.371 12 L HA 0.452 4.791 4.340 -0.001 0.000 0.272 12 L C -1.916 174.897 176.870 -0.094 0.000 1.124 12 L CA -1.845 52.904 54.840 -0.152 0.000 0.816 12 L CB 0.313 42.280 42.059 -0.155 0.000 1.129 12 L HN 0.402 nan 8.230 nan 0.000 0.448 13 P HA 0.051 nan 4.420 nan 0.000 0.272 13 P C -0.031 177.246 177.300 -0.037 0.000 1.230 13 P CA -0.179 62.881 63.100 -0.066 0.000 0.788 13 P CB 0.810 32.470 31.700 -0.067 0.000 0.949 14 S N 0.166 115.852 115.700 -0.025 0.000 3.682 14 S HA -0.133 4.336 4.470 -0.001 0.000 0.354 14 S C 1.108 175.706 174.600 -0.002 0.000 1.034 14 S CA 1.036 59.231 58.200 -0.009 0.000 1.084 14 S CB -2.251 60.948 63.200 -0.001 0.000 0.903 14 S HN 1.143 nan 8.310 nan 0.000 0.470 15 G N -0.236 108.559 108.800 -0.007 0.000 2.233 15 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.270 15 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.270 15 G C 1.240 176.148 174.900 0.014 0.000 1.011 15 G CA 0.943 46.044 45.100 0.001 0.000 0.762 15 G HN 1.510 nan 8.290 nan 0.000 0.511 16 G N -0.400 108.406 108.800 0.009 0.000 2.505 16 G HA2 0.375 4.334 3.960 -0.001 0.000 0.220 16 G HA3 0.375 4.334 3.960 -0.001 0.000 0.220 16 G C 1.356 176.290 174.900 0.057 0.000 1.145 16 G CA 1.843 46.965 45.100 0.036 0.000 0.761 16 G HN 2.197 nan 8.290 nan 0.000 0.571 17 G N -2.995 105.826 108.800 0.035 0.000 2.369 17 G HA2 0.351 4.311 3.960 -0.001 0.000 0.295 17 G HA3 0.351 4.311 3.960 -0.001 0.000 0.295 17 G C -0.922 174.009 174.900 0.051 0.000 1.298 17 G CA -0.137 44.998 45.100 0.059 0.000 0.940 17 G HN 0.472 nan 8.290 nan 0.000 0.536 18 T N 0.352 114.954 114.554 0.080 0.000 2.795 18 T HA 0.585 4.935 4.350 -0.001 0.000 0.282 18 T C 0.182 174.967 174.700 0.142 0.000 0.980 18 T CA -0.324 61.824 62.100 0.080 0.000 1.012 18 T CB 1.596 70.503 68.868 0.066 0.000 0.936 18 T HN 0.755 nan 8.240 nan 0.000 0.457 19 V N 4.016 124.015 119.914 0.141 0.000 2.439 19 V HA 0.380 4.500 4.120 -0.001 0.000 0.282 19 V C 0.302 176.543 176.094 0.246 0.000 1.039 19 V CA -0.657 61.789 62.300 0.244 0.000 0.913 19 V CB 1.389 33.385 31.823 0.287 0.000 0.983 19 V HN 0.841 nan 8.190 nan 0.000 0.460 20 E N 2.886 123.246 120.200 0.266 0.000 2.235 20 E HA 0.550 4.900 4.350 -0.001 0.000 0.265 20 E C -0.796 175.825 176.600 0.035 0.000 0.940 20 E CA -0.941 55.512 56.400 0.088 0.000 0.819 20 E CB 2.556 32.239 29.700 -0.028 0.000 1.206 20 E HN 0.508 nan 8.360 nan 0.000 0.409 21 K N 2.104 122.343 120.400 -0.269 0.000 2.345 21 K HA 0.407 4.726 4.320 -0.001 0.000 0.255 21 K C -1.634 174.671 176.600 -0.492 0.000 0.934 21 K CA -0.536 55.628 56.287 -0.205 0.000 0.801 21 K CB 0.717 33.143 32.500 -0.123 0.000 1.137 21 K HN 0.272 nan 8.250 nan 0.000 0.424 22 F N 2.470 122.427 119.950 0.013 0.000 2.467 22 F HA 0.286 4.812 4.527 -0.001 0.000 0.336 22 F C 0.099 175.884 175.800 -0.024 0.000 1.123 22 F CA -0.702 57.305 58.000 0.011 0.000 0.964 22 F CB 1.881 40.901 39.000 0.034 0.000 1.136 22 F HN 0.405 nan 8.300 nan 0.000 0.447 23 Q N 5.024 124.884 119.800 0.098 0.000 2.347 23 Q HA 0.580 4.919 4.340 -0.001 0.000 0.262 23 Q C -1.738 174.295 176.000 0.056 0.000 0.980 23 Q CA -0.568 55.263 55.803 0.047 0.000 0.867 23 Q CB 1.089 29.832 28.738 0.008 0.000 1.242 23 Q HN 0.766 nan 8.270 nan 0.000 0.453 24 L N 3.250 124.498 121.223 0.042 0.000 2.282 24 L HA 0.543 4.883 4.340 -0.001 0.000 0.288 24 L C -0.471 176.418 176.870 0.031 0.000 1.033 24 L CA -0.703 54.163 54.840 0.044 0.000 0.807 24 L CB 1.304 43.393 42.059 0.050 0.000 1.209 24 L HN 0.689 nan 8.230 nan 0.000 0.423 25 Q N 2.362 122.182 119.800 0.034 0.000 2.347 25 Q HA 0.586 4.926 4.340 -0.001 0.000 0.271 25 Q C -0.936 175.084 176.000 0.034 0.000 1.064 25 Q CA -0.403 55.416 55.803 0.027 0.000 0.800 25 Q CB 2.567 31.317 28.738 0.020 0.000 1.304 25 Q HN 0.851 nan 8.270 nan 0.000 0.438 26 S N 0.964 116.685 115.700 0.036 0.000 2.811 26 S HA 0.388 4.857 4.470 -0.001 0.000 0.311 26 S C 0.158 174.778 174.600 0.034 0.000 1.152 26 S CA -0.190 58.035 58.200 0.041 0.000 0.864 26 S CB 0.914 64.148 63.200 0.057 0.000 1.226 26 S HN 0.761 nan 8.310 nan 0.000 0.541 27 D N 0.243 120.665 120.400 0.037 0.000 2.312 27 D HA -0.034 4.606 4.640 -0.001 0.000 0.211 27 D C 1.440 177.761 176.300 0.035 0.000 0.964 27 D CA 0.860 54.879 54.000 0.032 0.000 0.877 27 D CB -0.514 40.304 40.800 0.031 0.000 0.924 27 D HN 0.507 nan 8.370 nan 0.000 0.515 28 L N -1.351 119.898 121.223 0.044 0.000 2.425 28 L HA 0.317 4.656 4.340 -0.001 0.000 0.215 28 L C 0.913 177.801 176.870 0.030 0.000 1.065 28 L CA 0.139 55.008 54.840 0.048 0.000 0.842 28 L CB 0.125 42.230 42.059 0.076 0.000 1.033 28 L HN -0.088 nan 8.230 nan 0.000 0.474 29 L N -0.456 120.785 121.223 0.030 0.000 2.327 29 L HA 0.571 4.911 4.340 -0.001 0.000 0.258 29 L C -0.674 176.195 176.870 -0.002 0.000 1.024 29 L CA -0.753 54.085 54.840 -0.004 0.000 0.825 29 L CB 2.524 44.591 42.059 0.014 0.000 1.386 29 L HN -0.011 nan 8.230 nan 0.000 0.417 30 R N 1.041 121.525 120.500 -0.027 0.000 2.507 30 R HA 0.664 5.004 4.340 -0.001 0.000 0.298 30 R C -2.204 174.074 176.300 -0.038 0.000 1.087 30 R CA -0.407 55.681 56.100 -0.020 0.000 0.917 30 R CB 1.537 31.827 30.300 -0.017 0.000 1.173 30 R HN 0.360 nan 8.270 nan 0.000 0.472 31 V N 3.034 122.932 119.914 -0.027 0.000 2.581 31 V HA 0.467 4.587 4.120 -0.001 0.000 0.303 31 V C -0.629 175.430 176.094 -0.057 0.000 1.041 31 V CA -0.825 61.445 62.300 -0.051 0.000 0.907 31 V CB 1.932 33.729 31.823 -0.044 0.000 0.994 31 V HN 0.743 nan 8.190 nan 0.000 0.442 32 D N 3.502 123.848 120.400 -0.089 0.000 2.256 32 D HA 0.761 5.401 4.640 -0.001 0.000 0.246 32 D C -0.696 175.513 176.300 -0.151 0.000 1.042 32 D CA -0.037 53.908 54.000 -0.092 0.000 0.841 32 D CB 2.173 42.913 40.800 -0.099 0.000 1.223 32 D HN 0.384 nan 8.370 nan 0.000 0.470 33 I N 1.946 122.459 120.570 -0.095 0.000 2.569 33 I HA 0.386 4.556 4.170 -0.001 0.000 0.290 33 I C -0.296 175.836 176.117 0.024 0.000 1.088 33 I CA -1.007 60.200 61.300 -0.155 0.000 1.047 33 I CB 1.949 39.785 38.000 -0.273 0.000 1.237 33 I HN 0.270 nan 8.210 nan 0.000 0.421 34 I N 1.282 121.763 120.570 -0.148 0.000 2.707 34 I HA 0.463 4.633 4.170 -0.001 0.000 0.309 34 I C 1.130 177.231 176.117 -0.027 0.000 1.001 34 I CA -0.457 60.829 61.300 -0.022 0.000 1.129 34 I CB 2.108 39.959 38.000 -0.248 0.000 1.308 34 I HN 0.699 nan 8.210 nan 0.000 0.466 35 S N 3.031 118.904 115.700 0.289 0.000 2.547 35 S HA -0.063 4.406 4.470 -0.001 0.000 0.235 35 S C 0.322 175.067 174.600 0.242 0.000 0.980 35 S CA -0.135 58.243 58.200 0.295 0.000 0.941 35 S CB -0.189 63.355 63.200 0.573 0.000 0.763 35 S HN 0.802 nan 8.310 nan 0.000 0.532 36 W N 1.901 123.196 121.300 -0.008 0.000 2.291 36 W HA 0.456 5.116 4.660 -0.001 0.000 0.312 36 W C 0.671 177.173 176.519 -0.028 0.000 1.061 36 W CA -0.124 57.252 57.345 0.052 0.000 1.296 36 W CB 0.605 30.108 29.460 0.073 0.000 1.223 36 W HN 0.449 nan 8.180 nan 0.000 0.421 37 G N 4.244 112.825 108.800 -0.366 0.000 2.168 37 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.257 37 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.257 37 G C 0.487 175.119 174.900 -0.446 0.000 0.997 37 G CA -0.089 44.808 45.100 -0.337 0.000 0.708 37 G HN 1.084 nan 8.290 nan 0.000 0.520 38 C N -0.031 118.816 119.300 -0.755 0.000 4.114 38 C HA -0.157 4.303 4.460 -0.001 0.000 0.300 38 C C 1.338 176.027 174.990 -0.501 0.000 1.423 38 C CA 0.843 59.262 59.018 -0.999 0.000 2.034 38 C CB -2.933 24.196 27.740 -1.019 0.000 1.299 38 C HN 1.053 nan 8.230 nan 0.000 0.727 39 T N 0.943 115.264 114.554 -0.389 0.000 2.814 39 T HA 0.447 4.797 4.350 -0.001 0.000 0.297 39 T C 0.385 174.896 174.700 -0.316 0.000 0.956 39 T CA -0.057 61.882 62.100 -0.269 0.000 1.123 39 T CB 0.939 69.653 68.868 -0.258 0.000 0.902 39 T HN 0.402 nan 8.240 nan 0.000 0.528 40 I N 3.388 123.814 120.570 -0.239 0.000 2.363 40 I HA 0.078 4.248 4.170 -0.001 0.000 0.292 40 I C 1.387 177.402 176.117 -0.169 0.000 1.075 40 I CA -0.096 61.056 61.300 -0.248 0.000 1.333 40 I CB 0.849 38.723 38.000 -0.211 0.000 1.415 40 I HN 0.722 nan 8.210 nan 0.000 0.502 41 T N 5.005 119.441 114.554 -0.195 0.000 3.044 41 T HA 0.265 4.615 4.350 -0.001 0.000 0.255 41 T C 0.438 175.092 174.700 -0.076 0.000 1.073 41 T CA 0.339 62.361 62.100 -0.130 0.000 1.125 41 T CB 0.279 68.976 68.868 -0.284 0.000 0.908 41 T HN 0.706 nan 8.240 nan 0.000 0.480 42 A N 0.850 123.608 122.820 -0.102 0.000 2.549 42 A HA 0.739 5.059 4.320 -0.001 0.000 0.297 42 A C -2.140 175.389 177.584 -0.092 0.000 1.061 42 A CA -0.641 51.347 52.037 -0.082 0.000 0.690 42 A CB 1.534 20.496 19.000 -0.062 0.000 1.287 42 A HN 0.203 nan 8.150 nan 0.000 0.402 43 L N 1.200 122.370 121.223 -0.088 0.000 2.617 43 L HA 0.488 4.828 4.340 -0.001 0.000 0.259 43 L C -0.891 175.899 176.870 -0.133 0.000 0.995 43 L CA 0.025 54.800 54.840 -0.108 0.000 0.899 43 L CB 1.234 43.241 42.059 -0.087 0.000 1.181 43 L HN 0.757 nan 8.230 nan 0.000 0.437 44 E N 3.190 123.316 120.200 -0.123 0.000 2.194 44 E HA 0.617 4.967 4.350 -0.001 0.000 0.284 44 E C -1.082 175.427 176.600 -0.151 0.000 1.035 44 E CA -0.310 56.024 56.400 -0.109 0.000 0.836 44 E CB 1.808 31.470 29.700 -0.063 0.000 1.070 44 E HN 0.434 nan 8.360 nan 0.000 0.401 45 V N 3.864 123.691 119.914 -0.146 0.000 2.789 45 V HA 0.274 4.394 4.120 -0.001 0.000 0.311 45 V C -0.409 175.664 176.094 -0.035 0.000 1.073 45 V CA -1.013 61.204 62.300 -0.139 0.000 0.921 45 V CB 2.223 33.889 31.823 -0.262 0.000 1.009 45 V HN 0.577 nan 8.190 nan 0.000 0.426 46 K N 2.407 122.809 120.400 0.003 0.000 2.205 46 K HA 0.401 4.721 4.320 -0.001 0.000 0.279 46 K C -0.393 176.243 176.600 0.061 0.000 1.027 46 K CA -0.596 55.710 56.287 0.032 0.000 0.932 46 K CB 0.924 33.445 32.500 0.036 0.000 1.032 46 K HN 0.863 nan 8.250 nan 0.000 0.466 47 D N 1.318 121.755 120.400 0.062 0.000 2.376 47 D HA -0.007 4.632 4.640 -0.001 0.000 0.281 47 D C 0.914 177.258 176.300 0.073 0.000 1.215 47 D CA -0.241 53.808 54.000 0.083 0.000 1.062 47 D CB 0.324 41.174 40.800 0.083 0.000 1.124 47 D HN 0.492 nan 8.370 nan 0.000 0.550 48 R N -1.307 119.236 120.500 0.071 0.000 2.276 48 R HA 0.034 4.374 4.340 -0.001 0.000 0.196 48 R C 1.210 177.537 176.300 0.044 0.000 0.961 48 R CA 0.409 56.543 56.100 0.057 0.000 1.024 48 R CB -0.423 29.909 30.300 0.055 0.000 0.940 48 R HN 0.399 nan 8.270 nan 0.000 0.480 49 Q N 0.862 120.688 119.800 0.043 0.000 2.322 49 Q HA 0.120 4.460 4.340 -0.001 0.000 0.203 49 Q C 0.306 176.326 176.000 0.032 0.000 0.923 49 Q CA 0.325 56.148 55.803 0.034 0.000 0.949 49 Q CB 0.729 29.487 28.738 0.033 0.000 1.039 49 Q HN 0.671 nan 8.270 nan 0.000 0.496 50 G N 1.784 110.606 108.800 0.035 0.000 2.168 50 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.257 50 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.257 50 G C -0.036 174.880 174.900 0.027 0.000 0.997 50 G CA 0.101 45.219 45.100 0.031 0.000 0.708 50 G HN 0.280 nan 8.290 nan 0.000 0.520 51 R N 0.386 120.904 120.500 0.030 0.000 2.347 51 R HA 0.545 4.885 4.340 -0.001 0.000 0.304 51 R C 0.665 176.977 176.300 0.020 0.000 1.072 51 R CA 0.394 56.508 56.100 0.024 0.000 0.980 51 R CB 0.906 31.222 30.300 0.027 0.000 0.986 51 R HN 0.439 nan 8.270 nan 0.000 0.448 52 A N 2.343 125.169 122.820 0.011 0.000 2.309 52 A HA 0.436 4.755 4.320 -0.001 0.000 0.298 52 A C -0.322 177.261 177.584 -0.003 0.000 1.165 52 A CA -0.217 51.820 52.037 -0.001 0.000 0.821 52 A CB 1.243 20.239 19.000 -0.006 0.000 1.102 52 A HN 0.581 nan 8.150 nan 0.000 0.500 53 S N 0.268 115.961 115.700 -0.011 0.000 2.548 53 S HA 0.420 4.890 4.470 -0.001 0.000 0.286 53 S C -1.292 173.293 174.600 -0.025 0.000 1.098 53 S CA -0.531 57.663 58.200 -0.009 0.000 0.930 53 S CB 1.461 64.662 63.200 0.001 0.000 1.070 53 S HN 0.807 nan 8.310 nan 0.000 0.480 54 D N 2.342 122.731 120.400 -0.019 0.000 2.352 54 D HA 0.184 4.824 4.640 -0.001 0.000 0.245 54 D C 0.454 176.746 176.300 -0.014 0.000 1.224 54 D CA -0.040 53.943 54.000 -0.029 0.000 0.879 54 D CB 1.037 41.820 40.800 -0.028 0.000 1.057 54 D HN 0.178 nan 8.370 nan 0.000 0.491 55 V N 4.074 123.980 119.914 -0.013 0.000 3.649 55 V HA 0.056 4.175 4.120 -0.001 0.000 0.275 55 V C 0.351 176.483 176.094 0.063 0.000 1.281 55 V CA 0.474 62.803 62.300 0.049 0.000 1.143 55 V CB 0.114 31.974 31.823 0.062 0.000 0.892 55 V HN 0.544 nan 8.190 nan 0.000 0.441 56 V N -1.306 118.588 119.914 -0.035 0.000 2.628 56 V HA 0.572 4.691 4.120 -0.001 0.000 0.306 56 V C -0.251 175.741 176.094 -0.171 0.000 1.045 56 V CA -1.135 61.081 62.300 -0.141 0.000 0.905 56 V CB 1.892 33.570 31.823 -0.241 0.000 0.997 56 V HN 0.062 nan 8.190 nan 0.000 0.436 57 L N 4.201 125.276 121.223 -0.248 0.000 2.439 57 L HA 0.823 5.162 4.340 -0.001 0.000 0.269 57 L C 0.938 177.412 176.870 -0.660 0.000 1.179 57 L CA 0.826 55.333 54.840 -0.555 0.000 0.828 57 L CB 0.423 41.948 42.059 -0.890 0.000 1.106 57 L HN 1.150 nan 8.230 nan 0.000 0.467 58 G N 1.545 109.788 108.800 -0.928 0.000 2.341 58 G HA2 0.456 4.416 3.960 -0.001 0.000 0.299 58 G HA3 0.456 4.416 3.960 -0.001 0.000 0.299 58 G C -1.881 172.253 174.900 -1.276 0.000 1.274 58 G CA -0.706 43.783 45.100 -1.019 0.000 0.853 58 G HN 0.282 nan 8.290 nan 0.000 0.493 59 F N 0.268 120.057 119.950 -0.270 0.000 2.522 59 F HA 0.639 5.166 4.527 -0.000 0.000 0.324 59 F C 1.302 177.206 175.800 0.174 0.000 1.077 59 F CA -0.145 57.760 58.000 -0.159 0.000 0.944 59 F CB 2.461 41.179 39.000 -0.470 0.000 1.175 59 F HN 0.658 nan 8.300 nan 0.000 0.468 60 A N 1.284 124.276 122.820 0.288 0.000 2.014 60 A HA 0.079 4.398 4.320 -0.001 0.000 0.218 60 A C 0.372 178.195 177.584 0.398 0.000 1.163 60 A CA 1.058 53.253 52.037 0.264 0.000 0.652 60 A CB -0.331 18.753 19.000 0.138 0.000 0.808 60 A HN 0.816 nan 8.150 nan 0.000 0.449 61 E N -2.163 118.276 120.200 0.398 0.000 2.369 61 E HA 0.421 4.771 4.350 -0.001 0.000 0.270 61 E C 0.286 177.135 176.600 0.415 0.000 0.909 61 E CA -0.714 55.831 56.400 0.242 0.000 0.775 61 E CB 1.566 31.253 29.700 -0.022 0.000 1.270 61 E HN 0.061 nan 8.360 nan 0.000 0.445 62 L N 1.674 122.856 121.223 -0.069 0.000 2.012 62 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 62 L C 1.539 178.454 176.870 0.075 0.000 1.073 62 L CA 2.115 57.062 54.840 0.179 0.000 0.748 62 L CB -0.274 41.610 42.059 -0.291 0.000 0.891 62 L HN 0.553 nan 8.230 nan 0.000 0.431 63 E N 0.112 120.265 120.200 -0.079 0.000 2.171 63 E HA -0.146 4.203 4.350 -0.001 0.000 0.197 63 E C 2.153 178.657 176.600 -0.159 0.000 0.997 63 E CA 1.157 57.487 56.400 -0.117 0.000 0.810 63 E CB -1.028 28.597 29.700 -0.125 0.000 0.738 63 E HN 0.644 nan 8.360 nan 0.000 0.467 64 G N -0.367 108.328 108.800 -0.175 0.000 2.418 64 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 64 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 64 G C 1.168 175.501 174.900 -0.945 0.000 1.158 64 G CA 0.705 45.430 45.100 -0.625 0.000 0.771 64 G HN 0.294 nan 8.290 nan 0.000 0.545 65 Y N 0.530 120.676 120.300 -0.255 0.000 2.352 65 Y HA 0.104 4.654 4.550 -0.001 0.000 0.292 65 Y C 2.615 178.507 175.900 -0.014 0.000 1.136 65 Y CA 0.600 58.689 58.100 -0.017 0.000 1.227 65 Y CB -0.025 38.593 38.460 0.263 0.000 0.991 65 Y HN 0.089 nan 8.280 nan 0.000 0.545 66 L N 0.000 121.227 121.223 0.006 0.000 2.418 66 L HA -0.057 4.283 4.340 -0.001 0.000 0.218 66 L C 1.623 178.461 176.870 -0.054 0.000 1.125 66 L CA 0.125 54.959 54.840 -0.011 0.000 0.835 66 L CB -0.620 41.379 42.059 -0.100 0.000 0.953 66 L HN 0.263 nan 8.230 nan 0.000 0.454 67 Q N 1.985 121.691 119.800 -0.157 0.000 2.700 67 Q HA -0.023 4.317 4.340 -0.001 0.000 0.191 67 Q C 0.015 175.953 176.000 -0.104 0.000 1.134 67 Q CA -0.248 55.466 55.803 -0.149 0.000 1.193 67 Q CB 0.398 29.007 28.738 -0.215 0.000 1.250 67 Q HN 0.023 nan 8.270 nan 0.000 0.670 68 K N 1.371 121.724 120.400 -0.078 0.000 2.250 68 K HA 0.074 4.394 4.320 -0.001 0.000 0.280 68 K C -1.123 175.457 176.600 -0.033 0.000 1.098 68 K CA -0.140 56.116 56.287 -0.051 0.000 0.916 68 K CB 0.351 32.834 32.500 -0.028 0.000 1.209 68 K HN 0.554 nan 8.250 nan 0.000 0.461 69 Q N 2.969 122.749 119.800 -0.033 0.000 2.433 69 Q HA 0.503 4.843 4.340 -0.001 0.000 0.279 69 Q C -2.630 173.341 176.000 -0.047 0.000 1.105 69 Q CA -2.172 53.687 55.803 0.093 0.000 0.815 69 Q CB 1.106 30.003 28.738 0.264 0.000 1.403 69 Q HN 0.197 nan 8.270 nan 0.000 0.435 70 P HA 0.178 nan 4.420 nan 0.000 0.214 70 P C -1.201 175.956 177.300 -0.238 0.000 1.826 70 P CA -0.329 62.653 63.100 -0.197 0.000 0.977 70 P CB -0.598 31.081 31.700 -0.035 0.000 1.930 71 Y N -2.112 118.105 120.300 -0.138 0.000 4.079 71 Y HA -0.259 4.291 4.550 -0.001 0.000 0.223 71 Y C 0.418 176.305 175.900 -0.022 0.000 1.155 71 Y CA -0.272 57.719 58.100 -0.182 0.000 1.805 71 Y CB -3.264 34.822 38.460 -0.624 0.000 1.571 71 Y HN 0.139 nan 8.280 nan 0.000 0.654 72 F N 1.103 121.214 119.950 0.269 0.000 2.604 72 F HA 0.202 4.729 4.527 -0.001 0.000 0.393 72 F C 1.740 177.741 175.800 0.334 0.000 1.043 72 F CA 1.478 59.647 58.000 0.282 0.000 1.227 72 F CB 0.329 39.382 39.000 0.089 0.000 1.016 72 F HN 0.343 nan 8.300 nan 0.000 0.556 73 G N 2.424 111.490 108.800 0.443 0.000 2.219 73 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.271 73 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.271 73 G C 0.332 175.318 174.900 0.144 0.000 0.991 73 G CA 0.229 45.452 45.100 0.205 0.000 0.685 73 G HN 1.051 nan 8.290 nan 0.000 0.531 74 A N -1.086 121.853 122.820 0.199 0.000 2.271 74 A HA 0.755 5.074 4.320 -0.001 0.000 0.288 74 A C 0.638 178.289 177.584 0.111 0.000 1.094 74 A CA 0.287 52.392 52.037 0.114 0.000 0.828 74 A CB 1.411 20.491 19.000 0.133 0.000 1.091 74 A HN 1.418 nan 8.150 nan 0.000 0.493 75 V N 2.331 122.279 119.914 0.057 0.000 2.583 75 V HA 0.331 4.451 4.120 -0.001 0.000 0.287 75 V C -0.471 175.694 176.094 0.118 0.000 1.051 75 V CA -0.308 62.052 62.300 0.101 0.000 1.010 75 V CB 0.417 32.249 31.823 0.015 0.000 0.988 75 V HN 0.571 nan 8.190 nan 0.000 0.478 76 I N 6.163 126.760 120.570 0.045 0.000 2.441 76 I HA 0.834 5.003 4.170 -0.001 0.000 0.295 76 I C 0.514 176.519 176.117 -0.187 0.000 0.994 76 I CA 0.061 61.313 61.300 -0.080 0.000 1.144 76 I CB 1.032 38.887 38.000 -0.243 0.000 1.314 76 I HN 0.827 nan 8.210 nan 0.000 0.445 77 G N 4.658 113.200 108.800 -0.431 0.000 2.451 77 G HA2 0.307 4.267 3.960 -0.001 0.000 0.292 77 G HA3 0.307 4.267 3.960 -0.001 0.000 0.292 77 G C 0.044 174.204 174.900 -1.233 0.000 1.427 77 G CA -0.656 43.761 45.100 -1.138 0.000 0.792 77 G HN 0.517 nan 8.290 nan 0.000 0.498 78 R N -1.428 118.297 120.500 -1.291 0.000 2.092 78 R HA 0.154 4.493 4.340 -0.001 0.000 0.231 78 R C 0.515 176.325 176.300 -0.818 0.000 1.119 78 R CA 1.308 56.640 56.100 -1.279 0.000 0.970 78 R CB -0.136 29.381 30.300 -1.306 0.000 0.864 78 R HN 0.270 nan 8.270 nan 0.000 0.440 79 V N 1.201 120.757 119.914 -0.596 0.000 2.409 79 V HA 0.471 4.590 4.120 -0.001 0.000 0.290 79 V C -0.263 175.721 176.094 -0.184 0.000 1.017 79 V CA -0.967 61.136 62.300 -0.329 0.000 0.841 79 V CB 1.130 32.832 31.823 -0.202 0.000 1.003 79 V HN 0.328 nan 8.190 nan 0.000 0.426 80 A N 4.596 127.327 122.820 -0.148 0.000 2.448 80 A HA 0.488 4.808 4.320 -0.001 0.000 0.239 80 A C 0.819 178.428 177.584 0.042 0.000 1.080 80 A CA 0.658 52.701 52.037 0.010 0.000 0.779 80 A CB -0.020 18.956 19.000 -0.041 0.000 1.026 80 A HN 1.097 nan 8.150 nan 0.000 0.499 81 N N -1.105 117.657 118.700 0.104 0.000 5.393 81 N HA -0.163 4.576 4.740 -0.001 0.000 0.330 81 N C -0.386 174.986 175.510 -0.230 0.000 0.915 81 N CA 1.102 54.039 53.050 -0.188 0.000 1.070 81 N CB -0.389 38.066 38.487 -0.054 0.000 0.848 81 N HN 0.821 nan 8.380 nan 0.000 0.486 82 R N 0.556 120.959 120.500 -0.163 0.000 2.457 82 R HA 0.634 4.973 4.340 -0.001 0.000 0.284 82 R C -0.335 175.936 176.300 -0.048 0.000 1.024 82 R CA -0.337 55.694 56.100 -0.114 0.000 1.025 82 R CB 0.702 30.942 30.300 -0.100 0.000 1.063 82 R HN 0.388 nan 8.270 nan 0.000 0.493 83 I N 2.061 122.613 120.570 -0.031 0.000 2.410 83 I HA 0.243 4.413 4.170 -0.001 0.000 0.286 83 I C 0.003 176.124 176.117 0.007 0.000 1.009 83 I CA -0.641 60.658 61.300 -0.003 0.000 1.111 83 I CB 1.916 39.925 38.000 0.015 0.000 1.262 83 I HN 0.710 nan 8.210 nan 0.000 0.443 84 A N 5.868 128.690 122.820 0.004 0.000 2.573 84 A HA 0.038 4.357 4.320 -0.001 0.000 0.250 84 A C 0.969 178.560 177.584 0.012 0.000 1.049 84 A CA 0.397 52.435 52.037 0.001 0.000 0.767 84 A CB -0.368 18.626 19.000 -0.009 0.000 0.965 84 A HN 0.905 nan 8.150 nan 0.000 0.514 85 K N 1.296 121.702 120.400 0.010 0.000 3.020 85 K HA -0.222 4.098 4.320 -0.001 0.000 0.266 85 K C 0.938 177.556 176.600 0.030 0.000 1.067 85 K CA 1.034 57.332 56.287 0.019 0.000 0.780 85 K CB -2.088 30.422 32.500 0.017 0.000 1.220 85 K HN 2.306 nan 8.250 nan 0.000 0.483 86 G N 0.004 108.824 108.800 0.033 0.000 2.361 86 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.294 86 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.294 86 G C -0.016 174.895 174.900 0.019 0.000 1.004 86 G CA 1.107 46.233 45.100 0.044 0.000 0.870 86 G HN 0.393 nan 8.290 nan 0.000 0.510 87 T N -0.442 114.116 114.554 0.007 0.000 2.886 87 T HA 0.724 5.073 4.350 -0.001 0.000 0.292 87 T C -0.684 174.030 174.700 0.023 0.000 1.012 87 T CA -0.098 61.918 62.100 -0.139 0.000 0.982 87 T CB 1.052 69.788 68.868 -0.219 0.000 1.018 87 T HN 1.160 nan 8.240 nan 0.000 0.451 88 F N 1.078 120.936 119.950 -0.153 0.000 2.686 88 F HA 0.801 5.328 4.527 -0.000 0.000 0.311 88 F C -1.578 174.221 175.800 -0.003 0.000 1.128 88 F CA -1.307 56.652 58.000 -0.069 0.000 0.946 88 F CB 1.358 40.331 39.000 -0.045 0.000 1.336 88 F HN 0.298 nan 8.300 nan 0.000 0.457 89 K N 1.850 122.354 120.400 0.172 0.000 2.371 89 K HA 0.780 5.099 4.320 -0.001 0.000 0.251 89 K C -1.835 174.928 176.600 0.272 0.000 0.934 89 K CA -1.190 55.169 56.287 0.121 0.000 0.798 89 K CB 3.092 35.598 32.500 0.010 0.000 1.204 89 K HN 0.542 nan 8.250 nan 0.000 0.427 90 V N 2.081 122.193 119.914 0.330 0.000 2.531 90 V HA 0.110 4.229 4.120 -0.001 0.000 0.301 90 V C -0.570 175.651 176.094 0.213 0.000 1.034 90 V CA -0.780 61.696 62.300 0.292 0.000 0.865 90 V CB 1.462 33.477 31.823 0.319 0.000 0.995 90 V HN 0.857 nan 8.190 nan 0.000 0.424 91 D N 4.241 124.720 120.400 0.131 0.000 2.692 91 D HA -0.203 4.437 4.640 -0.001 0.000 0.233 91 D C 1.379 177.718 176.300 0.066 0.000 1.172 91 D CA 1.875 55.928 54.000 0.089 0.000 0.636 91 D CB -0.994 39.859 40.800 0.089 0.000 1.028 91 D HN 1.443 nan 8.370 nan 0.000 0.419 92 G N -0.812 108.017 108.800 0.049 0.000 2.234 92 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.260 92 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.260 92 G C 0.489 175.368 174.900 -0.035 0.000 0.987 92 G CA 0.738 45.843 45.100 0.008 0.000 0.625 92 G HN 0.560 nan 8.290 nan 0.000 0.532 93 K N 1.027 121.406 120.400 -0.036 0.000 2.174 93 K HA 0.485 4.805 4.320 -0.001 0.000 0.275 93 K C 0.088 176.486 176.600 -0.338 0.000 1.015 93 K CA -0.361 55.796 56.287 -0.216 0.000 0.933 93 K CB 0.685 33.016 32.500 -0.282 0.000 1.025 93 K HN 0.326 nan 8.250 nan 0.000 0.463 94 E N 2.724 122.638 120.200 -0.477 0.000 2.175 94 E HA 0.191 4.541 4.350 -0.001 0.000 0.278 94 E C -1.488 174.661 176.600 -0.752 0.000 0.969 94 E CA -0.579 55.542 56.400 -0.465 0.000 0.796 94 E CB 0.679 30.209 29.700 -0.284 0.000 1.104 94 E HN 0.385 nan 8.360 nan 0.000 0.395 95 Y N 1.896 121.769 120.300 -0.712 0.000 2.485 95 Y HA 0.361 4.911 4.550 -0.001 0.000 0.345 95 Y C -0.184 175.158 175.900 -0.930 0.000 0.998 95 Y CA -0.872 56.742 58.100 -0.810 0.000 1.059 95 Y CB 1.808 39.554 38.460 -1.189 0.000 1.234 95 Y HN 0.491 nan 8.280 nan 0.000 0.461 96 H N 3.864 122.795 119.070 -0.232 0.000 2.547 96 H HA 0.486 5.042 4.556 -0.001 0.000 0.342 96 H C -0.863 174.392 175.328 -0.122 0.000 1.048 96 H CA -0.546 55.406 56.048 -0.159 0.000 1.204 96 H CB 1.719 31.415 29.762 -0.111 0.000 1.493 96 H HN 0.523 nan 8.280 nan 0.000 0.511 97 L N 1.182 122.403 121.223 -0.004 0.000 2.365 97 L HA 0.609 4.949 4.340 -0.001 0.000 0.267 97 L C 0.802 177.692 176.870 0.035 0.000 1.033 97 L CA -1.260 53.570 54.840 -0.016 0.000 0.802 97 L CB 0.895 42.932 42.059 -0.037 0.000 1.267 97 L HN 0.514 nan 8.230 nan 0.000 0.457 98 A N 1.049 123.892 122.820 0.038 0.000 2.401 98 A HA 0.428 4.748 4.320 -0.001 0.000 0.259 98 A C -0.156 177.455 177.584 0.044 0.000 1.103 98 A CA -0.344 51.721 52.037 0.046 0.000 0.789 98 A CB -0.020 19.014 19.000 0.056 0.000 1.035 98 A HN 0.446 nan 8.150 nan 0.000 0.491 99 I N 4.072 124.663 120.570 0.036 0.000 2.241 99 I HA 0.045 4.215 4.170 -0.001 0.000 0.294 99 I C 0.670 176.804 176.117 0.027 0.000 1.145 99 I CA -0.185 61.132 61.300 0.028 0.000 1.261 99 I CB -0.631 37.383 38.000 0.023 0.000 1.475 99 I HN 0.776 nan 8.210 nan 0.000 0.533 100 N N 3.787 122.507 118.700 0.033 0.000 2.336 100 N HA -0.050 4.690 4.740 -0.001 0.000 0.189 100 N C 0.490 176.013 175.510 0.022 0.000 1.113 100 N CA 0.174 53.247 53.050 0.039 0.000 0.858 100 N CB 0.584 39.112 38.487 0.068 0.000 0.970 100 N HN 0.313 nan 8.380 nan 0.000 0.471 101 K N 1.450 121.853 120.400 0.004 0.000 3.088 101 K HA 0.104 4.423 4.320 -0.001 0.000 0.193 101 K C -1.072 175.518 176.600 -0.017 0.000 1.176 101 K CA -0.186 56.091 56.287 -0.018 0.000 0.907 101 K CB 0.613 33.085 32.500 -0.046 0.000 1.139 101 K HN 0.156 nan 8.250 nan 0.000 0.597 102 E N 2.662 122.858 120.200 -0.005 0.000 2.900 102 E HA -0.119 4.230 4.350 -0.001 0.000 0.259 102 E C -1.736 174.861 176.600 -0.004 0.000 0.918 102 E CA -0.402 55.998 56.400 -0.000 0.000 0.960 102 E CB 0.442 30.145 29.700 0.005 0.000 0.908 102 E HN 0.254 nan 8.360 nan 0.000 0.511 103 P HA 0.144 nan 4.420 nan 0.000 0.262 103 P C -0.864 176.438 177.300 0.004 0.000 1.651 103 P CA -0.006 63.096 63.100 0.004 0.000 1.119 103 P CB 0.539 32.243 31.700 0.007 0.000 1.552 104 N N -0.632 118.065 118.700 -0.005 0.000 2.815 104 N HA 0.262 5.002 4.740 -0.001 0.000 0.315 104 N C -0.689 174.817 175.510 -0.005 0.000 1.320 104 N CA -0.537 52.509 53.050 -0.006 0.000 0.846 104 N CB 0.780 39.254 38.487 -0.022 0.000 1.344 104 N HN -0.221 nan 8.380 nan 0.000 0.593 105 S N 0.221 115.919 115.700 -0.004 0.000 2.451 105 S HA 0.615 5.085 4.470 -0.001 0.000 0.301 105 S C -0.994 173.584 174.600 -0.036 0.000 1.116 105 S CA -0.609 57.594 58.200 0.004 0.000 1.093 105 S CB 0.130 63.350 63.200 0.033 0.000 1.017 105 S HN 0.393 nan 8.310 nan 0.000 0.482 106 L N 5.171 126.364 121.223 -0.049 0.000 2.381 106 L HA 0.591 4.931 4.340 -0.001 0.000 0.268 106 L C -0.324 176.486 176.870 -0.099 0.000 0.997 106 L CA -0.116 54.622 54.840 -0.169 0.000 0.818 106 L CB 1.054 42.970 42.059 -0.239 0.000 1.310 106 L HN 0.868 nan 8.230 nan 0.000 0.416 107 H N 4.264 123.259 119.070 -0.124 0.000 2.557 107 H HA -0.180 4.375 4.556 -0.001 0.000 0.319 107 H C 1.195 176.461 175.328 -0.104 0.000 1.102 107 H CA 1.142 57.073 56.048 -0.196 0.000 1.126 107 H CB -1.257 28.218 29.762 -0.479 0.000 1.498 107 H HN 1.097 nan 8.280 nan 0.000 0.411 108 G N -2.233 106.596 108.800 0.048 0.000 2.175 108 G HA2 0.052 4.011 3.960 -0.001 0.000 0.244 108 G HA3 0.052 4.011 3.960 -0.001 0.000 0.244 108 G C 1.050 176.054 174.900 0.173 0.000 0.982 108 G CA 0.916 46.042 45.100 0.043 0.000 0.641 108 G HN 1.765 nan 8.290 nan 0.000 0.527 109 G N -2.035 106.864 108.800 0.166 0.000 2.472 109 G HA2 0.138 4.097 3.960 -0.001 0.000 0.205 109 G HA3 0.138 4.097 3.960 -0.001 0.000 0.205 109 G C 0.925 175.919 174.900 0.157 0.000 1.270 109 G CA 1.247 46.442 45.100 0.159 0.000 0.974 109 G HN 1.656 nan 8.290 nan 0.000 0.542 110 V N 0.653 120.646 119.914 0.132 0.000 2.270 110 V HA 0.186 4.305 4.120 -0.001 0.000 0.245 110 V C 1.619 177.791 176.094 0.131 0.000 1.043 110 V CA 2.897 65.268 62.300 0.119 0.000 1.014 110 V CB -0.250 31.628 31.823 0.092 0.000 0.645 110 V HN 0.677 nan 8.190 nan 0.000 0.447 111 R N 0.003 120.583 120.500 0.133 0.000 2.860 111 R HA 0.397 4.737 4.340 -0.001 0.000 0.282 111 R C 0.460 176.849 176.300 0.149 0.000 1.408 111 R CA 0.227 56.404 56.100 0.130 0.000 1.636 111 R CB 0.387 30.752 30.300 0.109 0.000 1.187 111 R HN 0.582 nan 8.270 nan 0.000 0.611 112 G N 0.481 109.388 108.800 0.178 0.000 2.525 112 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.276 112 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.276 112 G C 0.423 175.509 174.900 0.310 0.000 1.388 112 G CA -0.436 44.786 45.100 0.203 0.000 1.050 112 G HN 0.369 nan 8.290 nan 0.000 0.520 113 F N 0.891 120.862 119.950 0.035 0.000 2.451 113 F HA 0.000 4.527 4.527 -0.001 0.000 0.299 113 F C 2.555 178.411 175.800 0.094 0.000 1.101 113 F CA 0.984 59.044 58.000 0.100 0.000 1.436 113 F CB -0.184 38.938 39.000 0.202 0.000 1.074 113 F HN 0.487 nan 8.300 nan 0.000 0.553 114 D N 0.675 121.209 120.400 0.223 0.000 2.347 114 D HA -0.134 4.506 4.640 -0.001 0.000 0.215 114 D C 0.556 176.716 176.300 -0.234 0.000 0.976 114 D CA 0.530 54.562 54.000 0.054 0.000 0.884 114 D CB -0.450 40.461 40.800 0.186 0.000 0.915 114 D HN 0.385 nan 8.370 nan 0.000 0.526 115 K N 0.778 121.025 120.400 -0.254 0.000 3.202 115 K HA 0.390 4.710 4.320 -0.001 0.000 0.206 115 K C -0.222 175.865 176.600 -0.854 0.000 1.142 115 K CA -0.627 55.312 56.287 -0.581 0.000 0.979 115 K CB 0.945 33.460 32.500 0.026 0.000 0.863 115 K HN 0.066 nan 8.250 nan 0.000 0.479 116 V N -2.263 117.072 119.914 -0.964 0.000 3.049 116 V HA 0.534 4.653 4.120 -0.001 0.000 0.309 116 V C -0.974 174.840 176.094 -0.467 0.000 1.148 116 V CA -1.315 60.632 62.300 -0.590 0.000 0.990 116 V CB 1.874 33.499 31.823 -0.330 0.000 1.039 116 V HN 0.265 nan 8.190 nan 0.000 0.430 117 L N 3.441 124.631 121.223 -0.056 0.000 2.290 117 L HA 0.629 4.969 4.340 -0.001 0.000 0.284 117 L C -0.703 176.207 176.870 0.067 0.000 1.078 117 L CA 0.367 55.345 54.840 0.230 0.000 0.815 117 L CB 0.596 42.880 42.059 0.374 0.000 1.162 117 L HN 0.833 nan 8.230 nan 0.000 0.435 118 W N 3.053 124.357 121.300 0.006 0.000 2.497 118 W HA 0.536 5.196 4.660 -0.000 0.000 0.359 118 W C 0.067 176.676 176.519 0.150 0.000 1.131 118 W CA -0.446 56.913 57.345 0.023 0.000 1.280 118 W CB 1.301 30.767 29.460 0.010 0.000 1.319 118 W HN 0.344 nan 8.180 nan 0.000 0.626 119 T N 4.232 118.998 114.554 0.352 0.000 2.767 119 T HA 0.379 4.729 4.350 -0.001 0.000 0.288 119 T C -2.392 172.448 174.700 0.232 0.000 0.963 119 T CA -1.279 60.971 62.100 0.250 0.000 1.019 119 T CB 1.001 69.935 68.868 0.109 0.000 0.923 119 T HN -0.033 nan 8.240 nan 0.000 0.468 120 P HA 0.576 nan 4.420 nan 0.000 0.285 120 P C -0.835 176.361 177.300 -0.173 0.000 1.280 120 P CA -1.088 61.845 63.100 -0.278 0.000 0.862 120 P CB 1.231 32.639 31.700 -0.486 0.000 1.153 121 R N 0.796 121.113 120.500 -0.304 0.000 2.512 121 R HA 0.373 4.713 4.340 -0.001 0.000 0.291 121 R C -1.339 174.852 176.300 -0.182 0.000 1.097 121 R CA -0.710 55.306 56.100 -0.140 0.000 0.940 121 R CB 1.597 31.861 30.300 -0.060 0.000 1.198 121 R HN 0.231 nan 8.270 nan 0.000 0.429 122 V N 6.194 126.064 119.914 -0.073 0.000 2.637 122 V HA 0.214 4.334 4.120 -0.001 0.000 0.296 122 V C 0.538 176.608 176.094 -0.040 0.000 1.046 122 V CA 0.225 62.500 62.300 -0.042 0.000 1.066 122 V CB 1.033 32.895 31.823 0.065 0.000 0.968 122 V HN 0.570 nan 8.190 nan 0.000 0.483 123 L N 3.622 124.817 121.223 -0.046 0.000 2.298 123 L HA 0.473 4.813 4.340 -0.001 0.000 0.268 123 L C 1.630 178.496 176.870 -0.007 0.000 1.010 123 L CA -0.304 54.517 54.840 -0.031 0.000 0.812 123 L CB 1.442 43.475 42.059 -0.044 0.000 1.331 123 L HN 0.678 nan 8.230 nan 0.000 0.450 124 S N 0.379 116.076 115.700 -0.004 0.000 2.370 124 S HA -0.158 4.312 4.470 -0.001 0.000 0.226 124 S C 0.930 175.538 174.600 0.013 0.000 1.033 124 S CA 1.635 59.839 58.200 0.006 0.000 1.011 124 S CB -0.413 62.790 63.200 0.004 0.000 0.852 124 S HN 0.890 nan 8.310 nan 0.000 0.457 125 N N 0.917 119.623 118.700 0.011 0.000 2.365 125 N HA 0.483 5.223 4.740 -0.001 0.000 0.257 125 N C 0.261 175.788 175.510 0.028 0.000 1.287 125 N CA 0.148 53.212 53.050 0.024 0.000 0.882 125 N CB 0.521 39.025 38.487 0.027 0.000 1.250 125 N HN 0.586 nan 8.380 nan 0.000 0.507 126 G N -1.103 107.706 108.800 0.015 0.000 2.364 126 G HA2 0.456 4.416 3.960 -0.001 0.000 0.286 126 G HA3 0.456 4.416 3.960 -0.001 0.000 0.286 126 G C -2.205 172.666 174.900 -0.049 0.000 1.241 126 G CA -0.017 45.091 45.100 0.013 0.000 0.887 126 G HN 0.418 nan 8.290 nan 0.000 0.484 127 V N -0.387 119.460 119.914 -0.111 0.000 2.971 127 V HA 0.838 4.957 4.120 -0.001 0.000 0.309 127 V C -1.381 174.467 176.094 -0.411 0.000 1.130 127 V CA -0.388 61.703 62.300 -0.348 0.000 0.964 127 V CB 1.949 33.406 31.823 -0.611 0.000 1.029 127 V HN 1.161 nan 8.190 nan 0.000 0.427 128 Q N 4.199 123.691 119.800 -0.513 0.000 2.340 128 Q HA 0.572 4.912 4.340 -0.001 0.000 0.268 128 Q C -2.148 173.579 176.000 -0.456 0.000 1.031 128 Q CA -0.560 55.042 55.803 -0.335 0.000 0.804 128 Q CB 1.875 30.554 28.738 -0.099 0.000 1.286 128 Q HN 0.699 nan 8.270 nan 0.000 0.448 129 F N 1.852 121.810 119.950 0.013 0.000 2.420 129 F HA 0.496 5.022 4.527 -0.001 0.000 0.342 129 F C 0.383 176.368 175.800 0.309 0.000 1.113 129 F CA -0.365 57.690 58.000 0.090 0.000 1.059 129 F CB 2.087 41.018 39.000 -0.115 0.000 1.128 129 F HN 0.599 nan 8.300 nan 0.000 0.475 130 S N 4.459 120.459 115.700 0.501 0.000 2.599 130 S HA 0.905 5.375 4.470 -0.001 0.000 0.287 130 S C -0.942 173.627 174.600 -0.051 0.000 1.105 130 S CA -0.855 57.447 58.200 0.171 0.000 0.899 130 S CB 2.902 66.031 63.200 -0.119 0.000 1.100 130 S HN 0.881 nan 8.310 nan 0.000 0.482 131 R N 0.648 120.850 120.500 -0.498 0.000 2.765 131 R HA 0.464 4.804 4.340 -0.001 0.000 0.277 131 R C -2.178 173.702 176.300 -0.699 0.000 1.028 131 R CA -0.742 54.914 56.100 -0.740 0.000 0.860 131 R CB 0.714 30.140 30.300 -1.457 0.000 1.270 131 R HN 0.808 nan 8.270 nan 0.000 0.484 132 I N 1.749 121.989 120.570 -0.550 0.000 2.406 132 I HA 0.228 4.398 4.170 -0.001 0.000 0.290 132 I C -0.165 175.724 176.117 -0.380 0.000 0.999 132 I CA -0.729 60.323 61.300 -0.412 0.000 1.124 132 I CB 2.053 39.892 38.000 -0.267 0.000 1.289 132 I HN 0.505 nan 8.210 nan 0.000 0.441 133 S N 8.563 124.074 115.700 -0.316 0.000 2.434 133 S HA 0.462 4.932 4.470 -0.001 0.000 0.318 133 S C -2.351 172.196 174.600 -0.089 0.000 1.062 133 S CA -1.565 56.519 58.200 -0.193 0.000 1.116 133 S CB 0.440 63.594 63.200 -0.077 0.000 0.977 133 S HN 0.254 nan 8.310 nan 0.000 0.480 134 P HA 0.095 nan 4.420 nan 0.000 0.271 134 P C -0.295 177.014 177.300 0.015 0.000 1.233 134 P CA -0.370 62.712 63.100 -0.030 0.000 0.789 134 P CB 0.373 32.056 31.700 -0.028 0.000 0.951 135 D N 0.438 120.851 120.400 0.021 0.000 2.488 135 D HA 0.068 4.707 4.640 -0.001 0.000 0.238 135 D C 1.513 177.854 176.300 0.069 0.000 1.138 135 D CA 2.003 56.031 54.000 0.047 0.000 0.873 135 D CB 0.091 40.916 40.800 0.042 0.000 1.183 135 D HN 0.690 nan 8.370 nan 0.000 0.458 136 G N 3.427 112.288 108.800 0.101 0.000 2.234 136 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.260 136 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.260 136 G C 0.416 175.395 174.900 0.132 0.000 0.987 136 G CA 0.559 45.726 45.100 0.112 0.000 0.625 136 G HN 0.687 nan 8.290 nan 0.000 0.532 137 E N 1.200 121.480 120.200 0.133 0.000 2.493 137 E HA 0.270 4.620 4.350 -0.001 0.000 0.255 137 E C 0.927 177.686 176.600 0.265 0.000 0.999 137 E CA 0.567 57.056 56.400 0.148 0.000 0.934 137 E CB 0.044 29.807 29.700 0.105 0.000 0.940 137 E HN 0.309 nan 8.360 nan 0.000 0.473 138 E N 2.770 123.101 120.200 0.219 0.000 3.370 138 E HA -0.299 4.050 4.350 -0.001 0.000 0.291 138 E C 0.682 177.375 176.600 0.156 0.000 0.916 138 E CA 1.156 57.705 56.400 0.247 0.000 0.981 138 E CB -1.712 28.200 29.700 0.353 0.000 1.498 138 E HN 1.040 nan 8.360 nan 0.000 0.452 139 G N -1.102 107.772 108.800 0.123 0.000 2.195 139 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.224 139 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.224 139 G C -0.024 174.857 174.900 -0.032 0.000 0.990 139 G CA 0.180 45.286 45.100 0.011 0.000 0.639 139 G HN 0.209 nan 8.290 nan 0.000 0.514 140 Y N 2.308 122.664 120.300 0.094 0.000 2.299 140 Y HA 0.502 5.051 4.550 -0.001 0.000 0.326 140 Y C -1.602 174.278 175.900 -0.034 0.000 1.164 140 Y CA -1.939 56.193 58.100 0.053 0.000 1.234 140 Y CB 1.180 39.658 38.460 0.030 0.000 1.219 140 Y HN 0.005 nan 8.280 nan 0.000 0.497 141 P HA 0.313 nan 4.420 nan 0.000 0.278 141 P C -0.108 177.200 177.300 0.014 0.000 1.238 141 P CA 0.009 63.077 63.100 -0.054 0.000 0.794 141 P CB 1.362 32.880 31.700 -0.304 0.000 0.955 142 G N 1.062 109.884 108.800 0.037 0.000 2.721 142 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.686 142 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.686 142 G C -0.963 173.951 174.900 0.024 0.000 1.236 142 G CA -0.705 44.413 45.100 0.030 0.000 0.786 142 G HN 0.736 nan 8.290 nan 0.000 0.616 143 E N -0.154 120.054 120.200 0.013 0.000 2.200 143 E HA 0.579 4.928 4.350 -0.001 0.000 0.283 143 E C -0.534 176.054 176.600 -0.020 0.000 1.015 143 E CA -0.843 55.552 56.400 -0.009 0.000 0.819 143 E CB 1.010 30.701 29.700 -0.014 0.000 1.081 143 E HN 0.656 nan 8.360 nan 0.000 0.397 144 L N 4.636 125.831 121.223 -0.047 0.000 2.362 144 L HA 0.413 4.752 4.340 -0.001 0.000 0.275 144 L C -1.117 175.671 176.870 -0.137 0.000 0.998 144 L CA -0.434 54.374 54.840 -0.053 0.000 0.820 144 L CB 1.428 43.473 42.059 -0.025 0.000 1.270 144 L HN 0.425 nan 8.230 nan 0.000 0.415 145 K N 4.602 124.914 120.400 -0.147 0.000 2.240 145 K HA 0.639 4.959 4.320 -0.001 0.000 0.271 145 K C -1.352 174.996 176.600 -0.421 0.000 1.018 145 K CA -0.618 55.448 56.287 -0.368 0.000 0.874 145 K CB 1.828 34.136 32.500 -0.320 0.000 1.098 145 K HN 0.406 nan 8.250 nan 0.000 0.458 146 V N 2.745 122.326 119.914 -0.556 0.000 2.823 146 V HA 0.472 4.591 4.120 -0.001 0.000 0.312 146 V C -0.778 175.188 176.094 -0.215 0.000 1.072 146 V CA -1.072 61.120 62.300 -0.179 0.000 0.937 146 V CB 2.026 33.908 31.823 0.098 0.000 1.013 146 V HN 0.731 nan 8.190 nan 0.000 0.430 147 W N 2.173 123.641 121.300 0.279 0.000 2.715 147 W HA 0.649 5.309 4.660 -0.001 0.000 0.331 147 W C -1.332 175.243 176.519 0.093 0.000 1.031 147 W CA -0.640 56.828 57.345 0.206 0.000 1.237 147 W CB 2.249 31.767 29.460 0.096 0.000 1.378 147 W HN 0.306 nan 8.180 nan 0.000 0.454 148 V N 3.006 123.028 119.914 0.179 0.000 2.350 148 V HA 0.346 4.466 4.120 -0.001 0.000 0.285 148 V C 0.026 176.013 176.094 -0.178 0.000 1.014 148 V CA -0.372 61.818 62.300 -0.183 0.000 0.831 148 V CB 1.381 32.949 31.823 -0.424 0.000 1.000 148 V HN 0.427 nan 8.190 nan 0.000 0.433 149 T N 4.909 119.267 114.554 -0.326 0.000 2.779 149 T HA 0.615 4.965 4.350 -0.001 0.000 0.280 149 T C -0.891 173.581 174.700 -0.381 0.000 0.987 149 T CA -0.257 61.694 62.100 -0.249 0.000 0.966 149 T CB 0.737 69.511 68.868 -0.157 0.000 0.933 149 T HN 0.439 nan 8.240 nan 0.000 0.442 150 Y N 2.286 122.530 120.300 -0.093 0.000 2.328 150 Y HA 0.525 5.074 4.550 -0.001 0.000 0.337 150 Y C 1.036 176.907 175.900 -0.049 0.000 0.966 150 Y CA -0.795 57.271 58.100 -0.057 0.000 1.136 150 Y CB 1.611 40.074 38.460 0.004 0.000 1.170 150 Y HN 0.724 nan 8.280 nan 0.000 0.470 151 T N 1.404 116.024 114.554 0.111 0.000 2.916 151 T HA 0.750 5.100 4.350 -0.001 0.000 0.292 151 T C -1.632 173.133 174.700 0.109 0.000 1.055 151 T CA -0.890 61.256 62.100 0.076 0.000 1.009 151 T CB 1.973 70.855 68.868 0.024 0.000 1.118 151 T HN 0.408 nan 8.240 nan 0.000 0.497 152 L N 1.473 122.755 121.223 0.098 0.000 2.410 152 L HA 0.808 5.148 4.340 -0.001 0.000 0.270 152 L C -1.794 175.138 176.870 0.104 0.000 0.983 152 L CA -0.280 54.631 54.840 0.119 0.000 0.822 152 L CB 2.103 44.227 42.059 0.110 0.000 1.285 152 L HN 0.920 nan 8.230 nan 0.000 0.409 153 D N 3.976 124.451 120.400 0.125 0.000 2.346 153 D HA 0.608 5.248 4.640 -0.001 0.000 0.255 153 D C 0.522 176.891 176.300 0.114 0.000 1.276 153 D CA 0.875 54.939 54.000 0.105 0.000 0.941 153 D CB 0.841 41.701 40.800 0.101 0.000 1.199 153 D HN 0.976 nan 8.370 nan 0.000 0.537 154 G N 2.871 111.731 108.800 0.099 0.000 2.652 154 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.278 154 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.278 154 G C 0.873 175.849 174.900 0.128 0.000 1.263 154 G CA 0.098 45.257 45.100 0.098 0.000 0.966 154 G HN 1.033 nan 8.290 nan 0.000 0.544 155 G N 0.662 109.560 108.800 0.163 0.000 3.690 155 G HA2 0.529 4.488 3.960 -0.001 0.000 0.283 155 G HA3 0.529 4.488 3.960 -0.001 0.000 0.283 155 G C 0.091 175.197 174.900 0.343 0.000 1.057 155 G CA 1.029 46.270 45.100 0.235 0.000 0.821 155 G HN 0.680 nan 8.290 nan 0.000 0.526 156 E N 0.662 121.033 120.200 0.285 0.000 2.155 156 E HA 0.461 4.810 4.350 -0.001 0.000 0.264 156 E C -1.241 175.550 176.600 0.318 0.000 0.886 156 E CA -0.790 55.800 56.400 0.317 0.000 0.752 156 E CB 1.625 31.485 29.700 0.266 0.000 1.133 156 E HN 0.099 nan 8.360 nan 0.000 0.414 157 L N 5.947 127.412 121.223 0.404 0.000 2.289 157 L HA 0.524 4.864 4.340 -0.001 0.000 0.285 157 L C -1.344 175.713 176.870 0.313 0.000 1.049 157 L CA -0.163 54.899 54.840 0.369 0.000 0.804 157 L CB 0.975 43.299 42.059 0.441 0.000 1.195 157 L HN 0.512 nan 8.230 nan 0.000 0.428 158 I N 5.604 126.268 120.570 0.156 0.000 2.436 158 I HA 0.471 4.641 4.170 -0.001 0.000 0.289 158 I C -0.916 175.126 176.117 -0.124 0.000 1.010 158 I CA -0.705 60.540 61.300 -0.093 0.000 1.098 158 I CB 1.974 39.847 38.000 -0.211 0.000 1.266 158 I HN 0.253 nan 8.210 nan 0.000 0.434 159 V N 5.673 125.438 119.914 -0.248 0.000 2.448 159 V HA 0.460 4.580 4.120 -0.001 0.000 0.295 159 V C -0.297 175.469 176.094 -0.548 0.000 1.025 159 V CA -0.679 61.365 62.300 -0.427 0.000 0.859 159 V CB 1.607 33.233 31.823 -0.327 0.000 0.988 159 V HN 0.795 nan 8.190 nan 0.000 0.431 160 N N 3.218 121.557 118.700 -0.601 0.000 2.269 160 N HA 0.500 5.240 4.740 -0.001 0.000 0.304 160 N C -2.052 173.154 175.510 -0.507 0.000 1.072 160 N CA -0.389 52.403 53.050 -0.431 0.000 0.802 160 N CB 2.370 40.697 38.487 -0.267 0.000 1.348 160 N HN 0.574 nan 8.380 nan 0.000 0.484 161 Y N 1.433 121.735 120.300 0.003 0.000 2.331 161 Y HA 0.475 5.025 4.550 -0.001 0.000 0.334 161 Y C 0.045 176.101 175.900 0.259 0.000 0.960 161 Y CA -0.839 57.363 58.100 0.170 0.000 1.130 161 Y CB 1.646 40.292 38.460 0.310 0.000 1.164 161 Y HN 0.357 nan 8.280 nan 0.000 0.458 162 R N 1.732 122.528 120.500 0.494 0.000 2.744 162 R HA 0.959 5.299 4.340 -0.001 0.000 0.279 162 R C -1.393 175.300 176.300 0.654 0.000 0.977 162 R CA -0.870 55.519 56.100 0.482 0.000 0.906 162 R CB 2.180 32.633 30.300 0.254 0.000 1.197 162 R HN 0.794 nan 8.270 nan 0.000 0.463 163 A N 1.776 124.946 122.820 0.582 0.000 2.605 163 A HA 0.505 4.825 4.320 -0.001 0.000 0.294 163 A C -1.820 175.985 177.584 0.369 0.000 1.062 163 A CA -0.745 51.563 52.037 0.453 0.000 0.682 163 A CB 2.020 21.163 19.000 0.239 0.000 1.278 163 A HN 0.584 nan 8.150 nan 0.000 0.410 164 Q N 0.112 120.088 119.800 0.293 0.000 2.304 164 Q HA 0.644 4.984 4.340 -0.001 0.000 0.270 164 Q C -0.522 175.544 176.000 0.111 0.000 1.035 164 Q CA -0.573 55.356 55.803 0.210 0.000 0.781 164 Q CB 2.468 31.363 28.738 0.262 0.000 1.261 164 Q HN 1.179 nan 8.270 nan 0.000 0.444 165 A N 0.944 123.813 122.820 0.082 0.000 2.320 165 A HA 0.511 4.831 4.320 -0.001 0.000 0.334 165 A C 0.757 178.368 177.584 0.045 0.000 1.147 165 A CA -0.298 51.766 52.037 0.045 0.000 0.820 165 A CB 1.226 20.244 19.000 0.030 0.000 1.218 165 A HN 0.813 nan 8.150 nan 0.000 0.482 166 S N 0.730 116.449 115.700 0.032 0.000 2.478 166 S HA 0.139 4.608 4.470 -0.001 0.000 0.222 166 S C 0.514 175.136 174.600 0.036 0.000 1.008 166 S CA 0.700 58.920 58.200 0.033 0.000 0.928 166 S CB -0.145 63.070 63.200 0.026 0.000 0.781 166 S HN 0.739 nan 8.310 nan 0.000 0.518 167 Q N -0.247 119.574 119.800 0.034 0.000 2.482 167 Q HA 0.640 4.980 4.340 -0.001 0.000 0.286 167 Q C -1.337 174.683 176.000 0.033 0.000 1.007 167 Q CA -0.682 55.144 55.803 0.039 0.000 0.801 167 Q CB 1.971 30.736 28.738 0.046 0.000 1.455 167 Q HN 0.322 nan 8.270 nan 0.000 0.398 168 A N 1.177 124.021 122.820 0.040 0.000 2.580 168 A HA 0.314 4.633 4.320 -0.001 0.000 0.244 168 A C -0.046 177.549 177.584 0.017 0.000 1.045 168 A CA 1.178 53.237 52.037 0.037 0.000 0.761 168 A CB -0.015 19.017 19.000 0.054 0.000 0.962 168 A HN 0.489 nan 8.150 nan 0.000 0.512 169 T N 3.895 118.450 114.554 0.001 0.000 2.885 169 T HA 0.611 4.960 4.350 -0.001 0.000 0.322 169 T C -3.274 171.382 174.700 -0.073 0.000 1.387 169 T CA -1.124 60.962 62.100 -0.024 0.000 1.041 169 T CB 1.802 70.656 68.868 -0.024 0.000 1.287 169 T HN 0.407 nan 8.240 nan 0.000 0.491 170 P HA 0.526 nan 4.420 nan 0.000 0.279 170 P C -1.253 175.889 177.300 -0.263 0.000 1.239 170 P CA -0.348 62.630 63.100 -0.202 0.000 0.789 170 P CB 0.984 32.480 31.700 -0.340 0.000 0.933 171 V N 3.203 122.956 119.914 -0.269 0.000 2.733 171 V HA 0.523 4.642 4.120 -0.001 0.000 0.306 171 V C -0.463 175.399 176.094 -0.387 0.000 1.084 171 V CA -0.363 61.677 62.300 -0.433 0.000 0.905 171 V CB 1.937 33.398 31.823 -0.604 0.000 1.010 171 V HN 0.581 nan 8.190 nan 0.000 0.424 172 N N 4.128 122.593 118.700 -0.391 0.000 2.747 172 N HA 0.423 5.162 4.740 -0.001 0.000 0.262 172 N C -1.608 173.733 175.510 -0.283 0.000 1.261 172 N CA -0.253 52.657 53.050 -0.234 0.000 0.809 172 N CB 0.937 39.333 38.487 -0.151 0.000 1.450 172 N HN 0.647 nan 8.380 nan 0.000 0.560 173 L N 1.390 122.439 121.223 -0.290 0.000 2.317 173 L HA 0.722 5.061 4.340 -0.001 0.000 0.281 173 L C 0.616 177.132 176.870 -0.590 0.000 1.024 173 L CA -0.490 54.111 54.840 -0.398 0.000 0.810 173 L CB 1.920 43.754 42.059 -0.375 0.000 1.240 173 L HN 0.420 nan 8.230 nan 0.000 0.427 174 T N 1.089 115.405 114.554 -0.396 0.000 2.671 174 T HA 0.286 4.636 4.350 -0.001 0.000 0.300 174 T C -1.704 173.012 174.700 0.027 0.000 1.238 174 T CA -0.659 61.295 62.100 -0.244 0.000 1.020 174 T CB 2.002 70.797 68.868 -0.122 0.000 1.503 174 T HN 0.627 nan 8.240 nan 0.000 0.497 175 N N 0.891 119.692 118.700 0.169 0.000 2.354 175 N HA 0.208 4.948 4.740 -0.001 0.000 0.287 175 N C -0.893 174.705 175.510 0.146 0.000 1.016 175 N CA -0.238 52.943 53.050 0.219 0.000 0.871 175 N CB 1.232 39.916 38.487 0.328 0.000 1.299 175 N HN 0.664 nan 8.380 nan 0.000 0.482 176 H N 2.225 121.301 119.070 0.011 0.000 2.640 176 H HA 0.231 4.787 4.556 -0.001 0.000 0.312 176 H C -0.367 174.929 175.328 -0.054 0.000 1.110 176 H CA -0.005 56.009 56.048 -0.057 0.000 1.098 176 H CB 0.038 29.743 29.762 -0.094 0.000 1.485 176 H HN 0.363 nan 8.280 nan 0.000 0.526 177 S N 0.922 116.626 115.700 0.007 0.000 2.549 177 S HA 0.068 4.538 4.470 -0.001 0.000 0.283 177 S C -0.541 173.828 174.600 -0.384 0.000 1.320 177 S CA -0.066 58.016 58.200 -0.198 0.000 1.058 177 S CB 0.213 63.038 63.200 -0.625 0.000 0.882 177 S HN 0.256 nan 8.310 nan 0.000 0.498 178 Y N 2.362 122.429 120.300 -0.388 0.000 2.335 178 Y HA 0.475 5.025 4.550 -0.001 0.000 0.339 178 Y C -0.073 175.471 175.900 -0.594 0.000 0.987 178 Y CA -0.790 57.096 58.100 -0.356 0.000 1.140 178 Y CB 0.394 38.782 38.460 -0.120 0.000 1.173 178 Y HN 0.492 nan 8.280 nan 0.000 0.486 179 F N 1.718 121.396 119.950 -0.452 0.000 2.497 179 F HA 0.469 4.996 4.527 -0.000 0.000 0.331 179 F C 0.326 175.863 175.800 -0.438 0.000 1.060 179 F CA -0.899 56.790 58.000 -0.518 0.000 0.989 179 F CB 1.283 39.788 39.000 -0.825 0.000 1.245 179 F HN 0.378 nan 8.300 nan 0.000 0.486 180 N N 1.955 120.733 118.700 0.131 0.000 2.701 180 N HA 0.174 4.914 4.740 -0.001 0.000 0.258 180 N C 0.086 175.796 175.510 0.333 0.000 1.262 180 N CA -0.054 53.140 53.050 0.241 0.000 0.780 180 N CB 0.735 39.316 38.487 0.156 0.000 1.380 180 N HN 0.619 nan 8.380 nan 0.000 0.548 181 L N 0.884 122.477 121.223 0.616 0.000 2.349 181 L HA -0.110 4.230 4.340 -0.001 0.000 0.220 181 L C 1.903 178.662 176.870 -0.186 0.000 1.130 181 L CA 1.504 56.514 54.840 0.283 0.000 0.791 181 L CB -0.251 41.990 42.059 0.302 0.000 0.918 181 L HN 0.476 nan 8.230 nan 0.000 0.444 182 A N -0.394 122.249 122.820 -0.296 0.000 2.178 182 A HA 0.422 4.742 4.320 -0.001 0.000 0.211 182 A C 1.099 178.601 177.584 -0.136 0.000 1.157 182 A CA 0.731 52.426 52.037 -0.570 0.000 0.780 182 A CB 0.056 18.777 19.000 -0.465 0.000 0.828 182 A HN 0.450 nan 8.150 nan 0.000 0.476 183 G N -0.926 107.865 108.800 -0.014 0.000 2.764 183 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.678 183 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.678 183 G C 0.162 175.097 174.900 0.059 0.000 1.341 183 G CA 0.122 45.236 45.100 0.024 0.000 0.836 183 G HN 0.287 nan 8.290 nan 0.000 0.632 184 Q N 0.747 120.579 119.800 0.054 0.000 2.242 184 Q HA -0.220 4.119 4.340 -0.001 0.000 0.211 184 Q C 2.320 178.398 176.000 0.130 0.000 0.992 184 Q CA 2.921 58.769 55.803 0.075 0.000 0.889 184 Q CB -0.116 28.646 28.738 0.040 0.000 0.913 184 Q HN 1.465 nan 8.270 nan 0.000 0.422 185 A N 0.283 123.149 122.820 0.076 0.000 2.218 185 A HA 0.126 4.445 4.320 -0.001 0.000 0.209 185 A C 0.853 178.478 177.584 0.069 0.000 1.168 185 A CA 0.202 52.272 52.037 0.055 0.000 0.804 185 A CB 0.123 19.129 19.000 0.011 0.000 0.834 185 A HN 0.331 nan 8.150 nan 0.000 0.482 186 S N 1.557 117.310 115.700 0.089 0.000 2.560 186 S HA 0.255 4.724 4.470 -0.001 0.000 0.284 186 S C -1.661 173.014 174.600 0.124 0.000 1.327 186 S CA -0.557 57.704 58.200 0.102 0.000 1.055 186 S CB 0.590 63.862 63.200 0.120 0.000 0.868 186 S HN 0.341 nan 8.310 nan 0.000 0.506 187 P HA 0.068 nan 4.420 nan 0.000 0.235 187 P C -0.185 177.199 177.300 0.139 0.000 1.177 187 P CA 0.573 63.742 63.100 0.114 0.000 0.785 187 P CB -0.115 31.635 31.700 0.083 0.000 0.885 188 N N -0.737 118.058 118.700 0.158 0.000 3.106 188 N HA 0.303 5.043 4.740 -0.001 0.000 0.253 188 N C -0.150 175.476 175.510 0.194 0.000 1.506 188 N CA -0.961 52.196 53.050 0.177 0.000 0.876 188 N CB 0.188 38.780 38.487 0.175 0.000 1.452 188 N HN -0.170 nan 8.380 nan 0.000 0.542 189 I N -3.997 116.668 120.570 0.159 0.000 3.947 189 I HA 0.471 4.641 4.170 -0.001 0.000 0.327 189 I C 0.130 176.386 176.117 0.232 0.000 1.519 189 I CA -0.502 60.851 61.300 0.089 0.000 1.122 189 I CB 0.031 37.923 38.000 -0.180 0.000 1.146 189 I HN 0.254 nan 8.210 nan 0.000 0.442 190 N N 3.046 121.876 118.700 0.217 0.000 2.192 190 N HA -0.205 4.534 4.740 -0.001 0.000 0.188 190 N C 1.336 176.964 175.510 0.196 0.000 1.013 190 N CA 2.051 55.212 53.050 0.184 0.000 0.863 190 N CB -0.200 38.381 38.487 0.156 0.000 0.990 190 N HN 0.674 nan 8.380 nan 0.000 0.430 191 D N -1.305 119.253 120.400 0.263 0.000 2.355 191 D HA -0.053 4.586 4.640 -0.001 0.000 0.218 191 D C -0.012 176.380 176.300 0.153 0.000 1.004 191 D CA 0.165 54.269 54.000 0.174 0.000 0.880 191 D CB -0.672 40.215 40.800 0.145 0.000 0.911 191 D HN 0.221 nan 8.370 nan 0.000 0.528 192 H N 0.819 119.950 119.070 0.101 0.000 2.629 192 H HA 0.332 4.887 4.556 -0.001 0.000 0.357 192 H C 0.044 175.362 175.328 -0.016 0.000 1.121 192 H CA -0.210 55.873 56.048 0.058 0.000 1.406 192 H CB 0.789 30.586 29.762 0.059 0.000 1.456 192 H HN 0.091 nan 8.280 nan 0.000 0.579 193 E N 2.582 122.812 120.200 0.050 0.000 2.155 193 E HA 0.444 4.793 4.350 -0.001 0.000 0.264 193 E C -1.479 175.091 176.600 -0.051 0.000 0.886 193 E CA -0.668 55.728 56.400 -0.005 0.000 0.752 193 E CB 0.829 30.527 29.700 -0.004 0.000 1.133 193 E HN 0.285 nan 8.360 nan 0.000 0.414 194 V N 3.503 123.332 119.914 -0.141 0.000 2.715 194 V HA 0.518 4.638 4.120 -0.001 0.000 0.310 194 V C -0.318 175.586 176.094 -0.317 0.000 1.054 194 V CA -0.560 61.567 62.300 -0.288 0.000 0.928 194 V CB 2.188 33.753 31.823 -0.429 0.000 1.007 194 V HN 0.791 nan 8.190 nan 0.000 0.437 195 T N 5.069 119.415 114.554 -0.346 0.000 2.921 195 T HA 0.669 5.019 4.350 -0.001 0.000 0.297 195 T C -0.733 173.728 174.700 -0.398 0.000 1.013 195 T CA -0.217 61.708 62.100 -0.292 0.000 0.990 195 T CB 1.241 70.036 68.868 -0.123 0.000 1.023 195 T HN 0.408 nan 8.240 nan 0.000 0.447 196 I N 2.094 122.407 120.570 -0.428 0.000 2.468 196 I HA 0.289 4.459 4.170 -0.001 0.000 0.285 196 I C 0.236 176.195 176.117 -0.263 0.000 1.039 196 I CA -0.678 60.325 61.300 -0.495 0.000 1.074 196 I CB 2.326 39.817 38.000 -0.849 0.000 1.228 196 I HN 0.629 nan 8.210 nan 0.000 0.436 197 E N 5.845 125.934 120.200 -0.185 0.000 1.775 197 E HA 0.421 4.770 4.350 -0.001 0.000 0.266 197 E C -0.598 175.980 176.600 -0.037 0.000 1.191 197 E CA -0.180 56.192 56.400 -0.046 0.000 1.048 197 E CB 0.346 30.090 29.700 0.074 0.000 1.081 197 E HN 0.649 nan 8.360 nan 0.000 0.434 198 A N 3.302 126.120 122.820 -0.005 0.000 2.427 198 A HA 0.288 4.607 4.320 -0.001 0.000 0.298 198 A C -0.348 177.272 177.584 0.060 0.000 1.036 198 A CA -0.770 51.298 52.037 0.051 0.000 0.701 198 A CB 1.422 20.518 19.000 0.160 0.000 1.250 198 A HN 0.407 nan 8.150 nan 0.000 0.412 199 D N 0.728 121.148 120.400 0.033 0.000 2.327 199 D HA 0.111 4.751 4.640 -0.001 0.000 0.205 199 D C 0.906 177.222 176.300 0.025 0.000 0.989 199 D CA 2.055 56.073 54.000 0.029 0.000 0.873 199 D CB 0.509 41.317 40.800 0.014 0.000 0.955 199 D HN 0.731 nan 8.370 nan 0.000 0.515 200 T N -1.964 112.582 114.554 -0.013 0.000 2.906 200 T HA 0.596 4.946 4.350 -0.001 0.000 0.295 200 T C -0.715 173.887 174.700 -0.163 0.000 1.075 200 T CA -1.021 61.027 62.100 -0.087 0.000 1.005 200 T CB 2.075 70.848 68.868 -0.158 0.000 1.136 200 T HN 0.087 nan 8.240 nan 0.000 0.498 201 Y N 0.108 120.146 120.300 -0.437 0.000 2.609 201 Y HA 0.778 5.328 4.550 -0.001 0.000 0.342 201 Y C -1.987 173.544 175.900 -0.615 0.000 1.058 201 Y CA -2.042 55.654 58.100 -0.674 0.000 1.055 201 Y CB 1.401 39.285 38.460 -0.960 0.000 1.292 201 Y HN 0.697 nan 8.280 nan 0.000 0.476 202 L N 4.384 125.170 121.223 -0.730 0.000 2.277 202 L HA 0.481 4.820 4.340 -0.001 0.000 0.284 202 L C -2.508 174.082 176.870 -0.468 0.000 1.028 202 L CA -1.956 52.506 54.840 -0.631 0.000 0.835 202 L CB 1.277 43.057 42.059 -0.465 0.000 1.215 202 L HN 0.452 nan 8.230 nan 0.000 0.425 203 P HA 0.151 nan 4.420 nan 0.000 0.275 203 P C -0.579 176.681 177.300 -0.066 0.000 1.227 203 P CA -0.204 62.739 63.100 -0.261 0.000 0.781 203 P CB 1.308 32.824 31.700 -0.307 0.000 0.906 204 V N -0.768 119.179 119.914 0.055 0.000 3.019 204 V HA 0.658 4.778 4.120 -0.001 0.000 0.317 204 V C 0.039 176.164 176.094 0.051 0.000 1.094 204 V CA -1.011 61.311 62.300 0.037 0.000 1.000 204 V CB 1.674 33.509 31.823 0.020 0.000 1.060 204 V HN 0.507 nan 8.190 nan 0.000 0.443 205 D N 0.899 121.319 120.400 0.034 0.000 2.469 205 D HA 0.141 4.781 4.640 -0.001 0.000 0.278 205 D C 1.204 177.531 176.300 0.045 0.000 1.231 205 D CA 0.168 54.190 54.000 0.037 0.000 1.075 205 D CB 0.180 40.993 40.800 0.022 0.000 1.121 205 D HN 0.718 nan 8.370 nan 0.000 0.571 206 E N -0.721 119.504 120.200 0.042 0.000 2.267 206 E HA -0.201 4.149 4.350 -0.001 0.000 0.197 206 E C 0.982 177.606 176.600 0.040 0.000 0.998 206 E CA 1.763 58.190 56.400 0.046 0.000 0.830 206 E CB -1.011 28.713 29.700 0.039 0.000 0.751 206 E HN 0.591 nan 8.360 nan 0.000 0.491 207 T N -1.195 113.375 114.554 0.027 0.000 3.176 207 T HA 0.389 4.739 4.350 -0.001 0.000 0.263 207 T C 1.020 175.724 174.700 0.005 0.000 1.021 207 T CA -0.239 61.870 62.100 0.016 0.000 0.905 207 T CB -0.155 68.716 68.868 0.007 0.000 1.057 207 T HN 0.215 nan 8.240 nan 0.000 0.558 208 L N -0.641 120.591 121.223 0.015 0.000 4.351 208 L HA -0.121 4.219 4.340 -0.001 0.000 0.410 208 L C -0.208 176.652 176.870 -0.016 0.000 1.150 208 L CA 0.134 54.972 54.840 -0.004 0.000 0.961 208 L CB -1.973 40.076 42.059 -0.017 0.000 2.130 208 L HN 0.473 nan 8.230 nan 0.000 0.787 209 I N 0.737 121.306 120.570 -0.001 0.000 2.460 209 I HA 0.385 4.554 4.170 -0.001 0.000 0.298 209 I C -1.831 174.299 176.117 0.021 0.000 0.989 209 I CA -1.951 59.352 61.300 0.005 0.000 1.173 209 I CB 1.739 39.739 38.000 -0.000 0.000 1.338 209 I HN -0.236 nan 8.210 nan 0.000 0.456 210 P HA -0.001 nan 4.420 nan 0.000 0.264 210 P C 0.676 178.006 177.300 0.050 0.000 1.193 210 P CA 0.026 63.176 63.100 0.082 0.000 0.763 210 P CB 0.408 32.260 31.700 0.253 0.000 0.810 211 T N 0.499 115.065 114.554 0.020 0.000 2.915 211 T HA 0.012 4.362 4.350 -0.001 0.000 0.269 211 T C 1.425 176.129 174.700 0.007 0.000 1.071 211 T CA 1.327 63.428 62.100 0.002 0.000 1.132 211 T CB -0.740 68.118 68.868 -0.017 0.000 0.878 211 T HN 0.592 nan 8.240 nan 0.000 0.479 212 G N 0.701 109.540 108.800 0.066 0.000 2.284 212 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.201 212 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.201 212 G C -0.130 174.849 174.900 0.131 0.000 0.998 212 G CA 0.052 45.205 45.100 0.089 0.000 0.651 212 G HN 0.818 nan 8.290 nan 0.000 0.489 213 E N 0.965 121.177 120.200 0.020 0.000 2.338 213 E HA 0.458 4.808 4.350 -0.001 0.000 0.272 213 E C -0.076 176.441 176.600 -0.138 0.000 1.029 213 E CA -0.417 55.955 56.400 -0.047 0.000 0.872 213 E CB 1.053 30.694 29.700 -0.099 0.000 1.015 213 E HN 0.105 nan 8.360 nan 0.000 0.417 214 V N 4.767 124.606 119.914 -0.124 0.000 2.221 214 V HA 0.274 4.393 4.120 -0.001 0.000 0.258 214 V C 0.303 176.235 176.094 -0.271 0.000 1.179 214 V CA -0.362 61.791 62.300 -0.245 0.000 1.022 214 V CB 0.030 31.774 31.823 -0.131 0.000 1.228 214 V HN 0.716 nan 8.190 nan 0.000 0.487 215 A N 7.685 130.238 122.820 -0.445 0.000 2.401 215 A HA 0.703 5.023 4.320 -0.001 0.000 0.259 215 A C -2.334 175.125 177.584 -0.210 0.000 1.103 215 A CA -1.269 50.544 52.037 -0.374 0.000 0.789 215 A CB 0.217 18.875 19.000 -0.570 0.000 1.035 215 A HN 0.529 nan 8.150 nan 0.000 0.491 216 P HA 0.197 nan 4.420 nan 0.000 0.274 216 P C 0.926 178.314 177.300 0.146 0.000 1.231 216 P CA -0.183 62.936 63.100 0.032 0.000 0.790 216 P CB 0.866 32.586 31.700 0.034 0.000 0.951 217 V N -1.524 118.481 119.914 0.152 0.000 3.506 217 V HA 0.065 4.185 4.120 -0.001 0.000 0.263 217 V C 0.902 177.072 176.094 0.127 0.000 1.203 217 V CA 0.531 62.941 62.300 0.184 0.000 1.133 217 V CB -1.219 30.700 31.823 0.161 0.000 0.802 217 V HN 0.296 nan 8.190 nan 0.000 0.459 218 Q N 2.146 122.004 119.800 0.098 0.000 2.308 218 Q HA 0.354 4.693 4.340 -0.001 0.000 0.313 218 Q C 1.315 177.374 176.000 0.099 0.000 1.075 218 Q CA 1.574 57.426 55.803 0.082 0.000 0.995 218 Q CB -0.159 28.618 28.738 0.064 0.000 1.107 218 Q HN 1.211 nan 8.270 nan 0.000 0.380 219 G N 2.769 111.631 108.800 0.103 0.000 2.153 219 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.252 219 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.252 219 G C 0.212 175.206 174.900 0.157 0.000 0.994 219 G CA 0.449 45.626 45.100 0.127 0.000 0.698 219 G HN 0.703 nan 8.290 nan 0.000 0.521 220 T N -0.911 113.719 114.554 0.127 0.000 2.949 220 T HA 0.686 5.035 4.350 -0.001 0.000 0.287 220 T C 1.448 176.059 174.700 -0.148 0.000 1.034 220 T CA 0.441 62.603 62.100 0.103 0.000 1.018 220 T CB 1.662 70.643 68.868 0.187 0.000 1.135 220 T HN 0.925 nan 8.240 nan 0.000 0.532 221 A N 0.075 122.649 122.820 -0.410 0.000 2.208 221 A HA 0.253 4.573 4.320 -0.001 0.000 0.209 221 A C 0.983 178.230 177.584 -0.561 0.000 1.161 221 A CA 0.583 51.960 52.037 -1.099 0.000 0.782 221 A CB -0.630 17.722 19.000 -1.080 0.000 0.816 221 A HN 0.717 nan 8.150 nan 0.000 0.477 222 F N -0.115 119.691 119.950 -0.241 0.000 2.692 222 F HA 0.151 4.677 4.527 -0.001 0.000 0.303 222 F C 0.561 176.333 175.800 -0.046 0.000 1.114 222 F CA -0.394 57.504 58.000 -0.170 0.000 1.361 222 F CB 0.426 38.932 39.000 -0.823 0.000 1.063 222 F HN 0.070 nan 8.300 nan 0.000 0.550 223 D N 1.603 122.021 120.400 0.031 0.000 2.468 223 D HA 0.165 4.805 4.640 -0.001 0.000 0.218 223 D C 0.500 176.749 176.300 -0.084 0.000 1.155 223 D CA 0.197 54.207 54.000 0.016 0.000 0.924 223 D CB 0.363 41.173 40.800 0.017 0.000 1.029 223 D HN 0.265 nan 8.370 nan 0.000 0.515 224 L N 3.352 124.501 121.223 -0.124 0.000 2.741 224 L HA 0.247 4.587 4.340 -0.001 0.000 0.237 224 L C 2.061 178.804 176.870 -0.211 0.000 1.178 224 L CA -0.229 54.446 54.840 -0.274 0.000 0.973 224 L CB 0.201 41.973 42.059 -0.478 0.000 1.255 224 L HN 0.113 nan 8.230 nan 0.000 0.498 225 R N 0.675 121.107 120.500 -0.114 0.000 2.159 225 R HA -0.063 4.277 4.340 -0.001 0.000 0.237 225 R C 0.256 176.511 176.300 -0.075 0.000 1.131 225 R CA 1.010 57.065 56.100 -0.075 0.000 0.982 225 R CB -0.000 30.282 30.300 -0.029 0.000 0.868 225 R HN 0.298 nan 8.270 nan 0.000 0.453 226 K N 0.682 121.031 120.400 -0.085 0.000 2.259 226 K HA 0.313 4.632 4.320 -0.001 0.000 0.252 226 K C -2.608 173.930 176.600 -0.104 0.000 0.936 226 K CA -2.450 53.794 56.287 -0.072 0.000 0.810 226 K CB 1.777 34.253 32.500 -0.040 0.000 1.143 226 K HN -0.231 nan 8.250 nan 0.000 0.427 227 P HA -0.048 nan 4.420 nan 0.000 0.265 227 P C -0.772 176.475 177.300 -0.088 0.000 1.193 227 P CA -0.330 62.713 63.100 -0.096 0.000 0.765 227 P CB 0.566 32.235 31.700 -0.052 0.000 0.823 228 V N -0.058 119.781 119.914 -0.126 0.000 2.962 228 V HA 0.504 4.624 4.120 -0.001 0.000 0.313 228 V C -0.465 175.600 176.094 -0.047 0.000 1.099 228 V CA -1.045 61.196 62.300 -0.098 0.000 0.971 228 V CB 2.347 34.023 31.823 -0.245 0.000 1.028 228 V HN 0.451 nan 8.190 nan 0.000 0.430 229 E N 2.199 122.414 120.200 0.025 0.000 2.105 229 E HA 0.201 4.551 4.350 -0.001 0.000 0.285 229 E C 0.543 177.203 176.600 0.100 0.000 1.055 229 E CA -0.488 55.943 56.400 0.052 0.000 0.843 229 E CB 1.533 31.267 29.700 0.056 0.000 1.067 229 E HN 0.807 nan 8.360 nan 0.000 0.398 230 L N 5.863 127.145 121.223 0.098 0.000 2.011 230 L HA -0.249 4.090 4.340 -0.001 0.000 0.225 230 L C 2.018 178.985 176.870 0.162 0.000 1.084 230 L CA 2.847 57.773 54.840 0.143 0.000 0.791 230 L CB -0.991 41.142 42.059 0.123 0.000 0.898 230 L HN 0.827 nan 8.230 nan 0.000 0.440 231 G N -1.416 107.464 108.800 0.133 0.000 2.545 231 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.217 231 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.217 231 G C 1.694 176.657 174.900 0.106 0.000 1.218 231 G CA 1.098 46.267 45.100 0.115 0.000 0.787 231 G HN 0.413 nan 8.290 nan 0.000 0.571 232 K N -0.421 120.041 120.400 0.104 0.000 2.000 232 K HA -0.282 4.038 4.320 -0.001 0.000 0.218 232 K C 2.225 178.894 176.600 0.115 0.000 1.053 232 K CA 2.078 58.419 56.287 0.089 0.000 0.946 232 K CB -0.493 32.059 32.500 0.087 0.000 0.723 232 K HN 0.443 nan 8.250 nan 0.000 0.446 233 H N 0.552 119.673 119.070 0.085 0.000 2.292 233 H HA -0.176 4.379 4.556 -0.001 0.000 0.292 233 H C 2.055 177.457 175.328 0.123 0.000 1.100 233 H CA 2.471 58.609 56.048 0.149 0.000 1.238 233 H CB -0.315 29.515 29.762 0.113 0.000 1.355 233 H HN 0.174 nan 8.280 nan 0.000 0.484 234 L N -0.218 121.073 121.223 0.114 0.000 2.042 234 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 234 L C 2.803 179.629 176.870 -0.074 0.000 1.076 234 L CA 1.773 56.599 54.840 -0.023 0.000 0.749 234 L CB -0.532 41.529 42.059 0.004 0.000 0.893 234 L HN 0.474 nan 8.230 nan 0.000 0.432 235 Q N -0.001 119.772 119.800 -0.045 0.000 1.993 235 Q HA -0.241 4.099 4.340 -0.001 0.000 0.202 235 Q C 1.867 177.686 176.000 -0.301 0.000 0.984 235 Q CA 2.038 57.791 55.803 -0.084 0.000 0.837 235 Q CB 0.020 28.745 28.738 -0.021 0.000 0.902 235 Q HN 0.441 nan 8.270 nan 0.000 0.423 236 D N -0.222 120.009 120.400 -0.281 0.000 2.133 236 D HA -0.185 4.455 4.640 -0.001 0.000 0.192 236 D C 1.446 177.207 176.300 -0.898 0.000 1.001 236 D CA 1.280 54.987 54.000 -0.488 0.000 0.844 236 D CB -0.289 40.307 40.800 -0.340 0.000 0.944 236 D HN 0.263 nan 8.370 nan 0.000 0.447 237 F N -0.116 119.462 119.950 -0.621 0.000 2.797 237 F HA 0.045 4.571 4.527 -0.001 0.000 0.302 237 F C 0.458 175.985 175.800 -0.455 0.000 1.130 237 F CA 0.220 57.886 58.000 -0.555 0.000 1.387 237 F CB -0.201 38.460 39.000 -0.565 0.000 1.107 237 F HN 0.005 nan 8.300 nan 0.000 0.577 238 H N -0.129 118.906 119.070 -0.057 0.000 2.756 238 H HA -0.161 4.395 4.556 -0.001 0.000 0.315 238 H C 0.016 175.312 175.328 -0.053 0.000 1.210 238 H CA 0.258 56.275 56.048 -0.051 0.000 1.150 238 H CB -1.858 27.874 29.762 -0.051 0.000 1.463 238 H HN 0.231 nan 8.280 nan 0.000 0.427 239 L N 0.979 122.176 121.223 -0.043 0.000 2.325 239 L HA 0.203 4.542 4.340 -0.001 0.000 0.278 239 L C 1.656 178.470 176.870 -0.093 0.000 1.023 239 L CA -0.206 54.558 54.840 -0.127 0.000 0.811 239 L CB 1.659 43.512 42.059 -0.344 0.000 1.249 239 L HN 0.245 nan 8.230 nan 0.000 0.431 240 N N 0.933 119.591 118.700 -0.070 0.000 2.376 240 N HA 0.008 4.747 4.740 -0.001 0.000 0.177 240 N C 0.403 175.923 175.510 0.016 0.000 1.024 240 N CA 0.870 53.920 53.050 -0.000 0.000 0.893 240 N CB 0.837 39.331 38.487 0.011 0.000 0.980 240 N HN 0.848 nan 8.380 nan 0.000 0.439 241 G N -0.771 107.923 108.800 -0.177 0.000 2.367 241 G HA2 0.301 4.261 3.960 -0.001 0.000 0.272 241 G HA3 0.301 4.261 3.960 -0.001 0.000 0.272 241 G C -1.940 172.719 174.900 -0.402 0.000 1.271 241 G CA -0.786 44.140 45.100 -0.290 0.000 0.893 241 G HN 0.068 nan 8.290 nan 0.000 0.485 242 F N -0.089 119.860 119.950 -0.001 0.000 2.588 242 F HA 0.713 5.240 4.527 -0.001 0.000 0.314 242 F C -0.451 175.506 175.800 0.262 0.000 1.069 242 F CA -0.426 57.721 58.000 0.245 0.000 0.931 242 F CB 2.914 42.054 39.000 0.233 0.000 1.260 242 F HN 0.369 nan 8.300 nan 0.000 0.465 243 D N 0.962 121.716 120.400 0.589 0.000 3.449 243 D HA 0.178 4.818 4.640 -0.001 0.000 0.262 243 D C -1.396 174.832 176.300 -0.121 0.000 1.343 243 D CA -0.253 53.895 54.000 0.246 0.000 0.787 243 D CB -0.228 40.687 40.800 0.192 0.000 1.412 243 D HN 0.553 nan 8.370 nan 0.000 0.652 244 H N -0.658 118.636 119.070 0.374 0.000 2.865 244 H HA 0.472 5.028 4.556 -0.001 0.000 0.372 244 H C -0.387 175.031 175.328 0.150 0.000 1.173 244 H CA -0.984 55.181 56.048 0.196 0.000 1.147 244 H CB 1.317 31.147 29.762 0.113 0.000 1.805 244 H HN 0.004 nan 8.280 nan 0.000 0.553 245 N N 1.277 120.011 118.700 0.056 0.000 2.414 245 N HA 0.212 4.951 4.740 -0.001 0.000 0.256 245 N C -1.487 173.875 175.510 -0.246 0.000 1.029 245 N CA -0.334 52.697 53.050 -0.031 0.000 0.948 245 N CB 0.390 38.775 38.487 -0.170 0.000 1.102 245 N HN 0.245 nan 8.380 nan 0.000 0.496 246 F N 2.982 122.874 119.950 -0.096 0.000 2.411 246 F HA 0.312 4.839 4.527 -0.001 0.000 0.350 246 F C 0.342 176.011 175.800 -0.217 0.000 1.114 246 F CA -0.897 57.020 58.000 -0.137 0.000 1.135 246 F CB 0.684 39.618 39.000 -0.110 0.000 1.120 246 F HN 0.375 nan 8.300 nan 0.000 0.495 247 C N 5.742 124.921 119.300 -0.202 0.000 2.464 247 C HA 0.428 4.888 4.460 -0.001 0.000 0.370 247 C C 0.576 175.587 174.990 0.035 0.000 1.267 247 C CA -1.187 57.716 59.018 -0.190 0.000 1.781 247 C CB -1.366 26.108 27.740 -0.442 0.000 2.431 247 C HN 0.581 nan 8.230 nan 0.000 0.556 248 L N 3.506 124.810 121.223 0.134 0.000 2.421 248 L HA 0.378 4.718 4.340 -0.001 0.000 0.263 248 L C 0.466 177.344 176.870 0.013 0.000 1.122 248 L CA -0.325 54.558 54.840 0.073 0.000 0.804 248 L CB 0.548 42.679 42.059 0.120 0.000 1.150 248 L HN 0.629 nan 8.230 nan 0.000 0.457 249 K N 1.347 121.698 120.400 -0.082 0.000 2.268 249 K HA 0.706 5.025 4.320 -0.001 0.000 0.276 249 K C -0.189 176.207 176.600 -0.340 0.000 1.080 249 K CA -0.457 55.754 56.287 -0.126 0.000 0.910 249 K CB 1.176 33.640 32.500 -0.060 0.000 1.163 249 K HN 0.782 nan 8.250 nan 0.000 0.465 250 G N 1.097 109.693 108.800 -0.341 0.000 2.349 250 G HA2 0.215 4.175 3.960 -0.001 0.000 0.294 250 G HA3 0.215 4.175 3.960 -0.001 0.000 0.294 250 G C -0.802 173.997 174.900 -0.169 0.000 1.380 250 G CA -0.809 44.018 45.100 -0.456 0.000 0.811 250 G HN 0.427 nan 8.290 nan 0.000 0.519 251 S N -0.194 115.481 115.700 -0.041 0.000 2.389 251 S HA 0.437 4.907 4.470 -0.001 0.000 0.230 251 S C 1.173 175.872 174.600 0.165 0.000 1.197 251 S CA 0.385 58.618 58.200 0.055 0.000 1.092 251 S CB 0.331 63.567 63.200 0.059 0.000 1.050 251 S HN 0.957 nan 8.310 nan 0.000 0.466 252 K N 0.761 121.246 120.400 0.143 0.000 2.413 252 K HA 0.275 4.594 4.320 -0.001 0.000 0.204 252 K C -0.558 176.114 176.600 0.120 0.000 1.041 252 K CA -0.025 56.342 56.287 0.135 0.000 1.082 252 K CB 0.259 32.770 32.500 0.018 0.000 0.871 252 K HN 0.388 nan 8.250 nan 0.000 0.535 253 E N 1.895 122.191 120.200 0.159 0.000 2.345 253 E HA 0.106 4.456 4.350 -0.001 0.000 0.259 253 E C -0.525 176.151 176.600 0.127 0.000 1.117 253 E CA -0.505 55.965 56.400 0.116 0.000 0.913 253 E CB 1.214 30.967 29.700 0.088 0.000 1.057 253 E HN 0.039 nan 8.360 nan 0.000 0.432 254 K N 2.625 123.029 120.400 0.007 0.000 2.472 254 K HA -0.039 4.281 4.320 -0.001 0.000 0.280 254 K C -0.448 176.147 176.600 -0.008 0.000 1.028 254 K CA 0.394 56.594 56.287 -0.145 0.000 1.045 254 K CB -0.026 32.172 32.500 -0.502 0.000 0.902 254 K HN 0.563 nan 8.250 nan 0.000 0.478 255 H N 2.361 121.485 119.070 0.090 0.000 2.851 255 H HA 0.230 4.786 4.556 -0.001 0.000 0.372 255 H C -0.766 174.673 175.328 0.184 0.000 1.158 255 H CA -0.960 55.167 56.048 0.131 0.000 1.159 255 H CB 0.588 30.400 29.762 0.083 0.000 1.757 255 H HN 0.366 nan 8.280 nan 0.000 0.546 256 F N 1.867 121.917 119.950 0.167 0.000 2.563 256 F HA 0.140 4.667 4.527 -0.000 0.000 0.363 256 F C 0.794 176.499 175.800 -0.160 0.000 1.123 256 F CA 0.101 58.006 58.000 -0.158 0.000 1.307 256 F CB 0.776 39.691 39.000 -0.142 0.000 1.115 256 F HN 0.763 nan 8.300 nan 0.000 0.592 257 C N 4.346 122.766 119.300 -1.467 0.000 2.638 257 C HA 0.854 5.314 4.460 -0.001 0.000 0.470 257 C C 0.302 174.541 174.990 -1.251 0.000 1.382 257 C CA 0.732 59.176 59.018 -0.958 0.000 2.604 257 C CB -0.488 26.929 27.740 -0.540 0.000 2.937 257 C HN 1.105 nan 8.230 nan 0.000 0.556 258 A N 0.600 122.480 122.820 -1.567 0.000 2.599 258 A HA 0.825 5.145 4.320 -0.001 0.000 0.290 258 A C -1.230 175.990 177.584 -0.606 0.000 1.101 258 A CA -0.497 50.946 52.037 -0.989 0.000 0.674 258 A CB 0.885 19.471 19.000 -0.689 0.000 1.277 258 A HN 0.580 nan 8.150 nan 0.000 0.419 259 R N 0.521 120.883 120.500 -0.230 0.000 2.522 259 R HA 0.632 4.971 4.340 -0.001 0.000 0.283 259 R C -2.299 173.929 176.300 -0.120 0.000 1.074 259 R CA -0.333 55.748 56.100 -0.032 0.000 0.925 259 R CB 1.947 32.347 30.300 0.168 0.000 1.205 259 R HN 0.623 nan 8.270 nan 0.000 0.436 260 V N 4.328 124.203 119.914 -0.065 0.000 2.540 260 V HA 0.440 4.560 4.120 -0.001 0.000 0.302 260 V C -0.599 175.583 176.094 0.148 0.000 1.035 260 V CA -0.694 61.592 62.300 -0.023 0.000 0.873 260 V CB 1.564 33.342 31.823 -0.076 0.000 0.992 260 V HN 0.759 nan 8.190 nan 0.000 0.428 261 H N 4.368 123.448 119.070 0.017 0.000 2.689 261 H HA 0.397 4.953 4.556 -0.001 0.000 0.346 261 H C -1.398 173.931 175.328 0.001 0.000 1.037 261 H CA -0.641 55.422 56.048 0.025 0.000 1.234 261 H CB 1.536 31.290 29.762 -0.013 0.000 1.572 261 H HN 0.846 nan 8.280 nan 0.000 0.524 262 H N 4.880 123.726 119.070 -0.373 0.000 2.700 262 H HA 0.251 4.806 4.556 -0.001 0.000 0.269 262 H C 0.305 175.299 175.328 -0.556 0.000 1.222 262 H CA 0.361 56.102 56.048 -0.512 0.000 1.254 262 H CB 0.864 30.393 29.762 -0.389 0.000 1.413 262 H HN 0.868 nan 8.280 nan 0.000 0.507 263 A N 4.478 126.648 122.820 -1.084 0.000 1.927 263 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 263 A C 2.464 179.821 177.584 -0.379 0.000 1.185 263 A CA 1.924 53.561 52.037 -0.666 0.000 0.639 263 A CB -0.755 17.973 19.000 -0.454 0.000 0.820 263 A HN 0.754 nan 8.150 nan 0.000 0.451 264 A N 0.042 122.500 122.820 -0.604 0.000 1.865 264 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 264 A C 2.567 180.105 177.584 -0.077 0.000 1.191 264 A CA 2.768 54.617 52.037 -0.314 0.000 0.623 264 A CB -1.047 17.782 19.000 -0.286 0.000 0.826 264 A HN 1.156 nan 8.150 nan 0.000 0.444 265 S N -2.089 113.664 115.700 0.087 0.000 2.436 265 S HA 0.319 4.788 4.470 -0.001 0.000 0.228 265 S C 1.649 176.355 174.600 0.177 0.000 1.014 265 S CA 1.312 59.678 58.200 0.276 0.000 0.950 265 S CB -0.377 63.084 63.200 0.435 0.000 0.784 265 S HN 2.051 nan 8.310 nan 0.000 0.504 266 G N 1.189 110.073 108.800 0.141 0.000 2.179 266 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 266 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 266 G C 0.179 175.242 174.900 0.272 0.000 0.977 266 G CA 0.160 45.388 45.100 0.213 0.000 0.641 266 G HN 0.621 nan 8.290 nan 0.000 0.533 267 R N -0.154 120.507 120.500 0.269 0.000 2.489 267 R HA 0.450 4.790 4.340 -0.001 0.000 0.287 267 R C -0.024 176.487 176.300 0.351 0.000 1.053 267 R CA 0.218 56.485 56.100 0.278 0.000 1.036 267 R CB 0.886 31.334 30.300 0.247 0.000 0.966 267 R HN 0.123 nan 8.270 nan 0.000 0.432 268 V N 4.830 124.923 119.914 0.298 0.000 2.735 268 V HA 0.402 4.522 4.120 -0.001 0.000 0.310 268 V C -1.100 175.110 176.094 0.194 0.000 1.061 268 V CA -0.945 61.498 62.300 0.238 0.000 0.913 268 V CB 1.937 33.824 31.823 0.107 0.000 1.005 268 V HN 0.471 nan 8.190 nan 0.000 0.428 269 L N 3.911 125.189 121.223 0.091 0.000 2.376 269 L HA 0.672 5.012 4.340 -0.001 0.000 0.275 269 L C -0.534 176.262 176.870 -0.123 0.000 0.987 269 L CA 0.078 54.841 54.840 -0.129 0.000 0.828 269 L CB 1.755 43.715 42.059 -0.165 0.000 1.249 269 L HN 0.739 nan 8.230 nan 0.000 0.409 270 E N 4.129 124.250 120.200 -0.132 0.000 2.183 270 E HA 0.645 4.995 4.350 -0.001 0.000 0.271 270 E C -1.311 175.174 176.600 -0.192 0.000 0.919 270 E CA -0.975 55.391 56.400 -0.058 0.000 0.781 270 E CB 2.780 32.566 29.700 0.144 0.000 1.140 270 E HN 0.416 nan 8.360 nan 0.000 0.402 271 V N 3.461 123.102 119.914 -0.455 0.000 2.448 271 V HA 0.370 4.490 4.120 -0.001 0.000 0.295 271 V C -1.217 174.408 176.094 -0.782 0.000 1.025 271 V CA -0.771 61.210 62.300 -0.531 0.000 0.859 271 V CB 0.474 31.997 31.823 -0.500 0.000 0.988 271 V HN 0.573 nan 8.190 nan 0.000 0.431 272 Y N 2.040 122.267 120.300 -0.122 0.000 2.485 272 Y HA 0.801 5.351 4.550 -0.001 0.000 0.345 272 Y C 0.399 176.378 175.900 0.132 0.000 0.998 272 Y CA -0.583 57.498 58.100 -0.032 0.000 1.059 272 Y CB 2.530 40.930 38.460 -0.101 0.000 1.234 272 Y HN 0.620 nan 8.280 nan 0.000 0.461 273 T N -1.050 113.588 114.554 0.140 0.000 2.739 273 T HA 0.307 4.657 4.350 -0.001 0.000 0.303 273 T C 0.340 174.943 174.700 -0.162 0.000 1.389 273 T CA -0.003 62.166 62.100 0.115 0.000 1.001 273 T CB 1.123 69.964 68.868 -0.046 0.000 1.436 273 T HN 0.735 nan 8.240 nan 0.000 0.500 274 T N -0.511 114.067 114.554 0.040 0.000 3.040 274 T HA 0.288 4.637 4.350 -0.001 0.000 0.250 274 T C 0.561 175.398 174.700 0.230 0.000 1.058 274 T CA -0.196 61.952 62.100 0.080 0.000 0.988 274 T CB 0.152 69.168 68.868 0.247 0.000 0.993 274 T HN 0.439 nan 8.240 nan 0.000 0.519 275 Q N 2.178 122.023 119.800 0.075 0.000 2.373 275 Q HA 0.209 4.549 4.340 -0.001 0.000 0.255 275 Q C -1.823 174.299 176.000 0.204 0.000 0.980 275 Q CA -1.804 53.971 55.803 -0.048 0.000 0.882 275 Q CB 1.223 29.869 28.738 -0.153 0.000 1.249 275 Q HN 0.190 nan 8.270 nan 0.000 0.438 276 P HA 0.075 nan 4.420 nan 0.000 0.245 276 P C 0.037 177.574 177.300 0.396 0.000 1.206 276 P CA 0.527 63.752 63.100 0.207 0.000 0.781 276 P CB 0.575 32.262 31.700 -0.022 0.000 0.994 277 G N -1.176 107.814 108.800 0.317 0.000 2.725 277 G HA2 0.547 4.507 3.960 -0.001 0.000 0.288 277 G HA3 0.547 4.507 3.960 -0.001 0.000 0.288 277 G C -2.023 172.970 174.900 0.155 0.000 1.399 277 G CA -0.546 44.744 45.100 0.316 0.000 0.859 277 G HN -0.064 nan 8.290 nan 0.000 0.479 278 V N -0.077 119.916 119.914 0.133 0.000 2.610 278 V HA 0.542 4.662 4.120 -0.001 0.000 0.298 278 V C -1.137 175.077 176.094 0.200 0.000 1.067 278 V CA -0.690 61.677 62.300 0.111 0.000 0.894 278 V CB 1.760 33.595 31.823 0.021 0.000 1.015 278 V HN 0.846 nan 8.190 nan 0.000 0.432 279 Q N 4.779 124.688 119.800 0.181 0.000 2.293 279 Q HA 0.370 4.710 4.340 -0.001 0.000 0.263 279 Q C -1.263 174.955 176.000 0.363 0.000 1.002 279 Q CA 0.170 56.115 55.803 0.237 0.000 0.910 279 Q CB 0.868 29.681 28.738 0.125 0.000 1.185 279 Q HN 0.620 nan 8.270 nan 0.000 0.401 280 F N 6.140 126.257 119.950 0.278 0.000 2.361 280 F HA 0.389 4.915 4.527 -0.000 0.000 0.364 280 F C -1.782 174.234 175.800 0.361 0.000 1.117 280 F CA -1.213 56.908 58.000 0.203 0.000 1.071 280 F CB 0.460 39.453 39.000 -0.011 0.000 1.188 280 F HN 0.547 nan 8.300 nan 0.000 0.464 281 Y N 4.531 124.705 120.300 -0.210 0.000 2.373 281 Y HA 0.344 4.893 4.550 -0.001 0.000 0.336 281 Y C 0.132 175.862 175.900 -0.283 0.000 0.979 281 Y CA -1.369 56.617 58.100 -0.189 0.000 1.080 281 Y CB 1.742 40.166 38.460 -0.060 0.000 1.190 281 Y HN 0.568 nan 8.280 nan 0.000 0.446 282 T N 1.227 115.395 114.554 -0.644 0.000 3.287 282 T HA 0.329 4.679 4.350 -0.001 0.000 0.253 282 T C 1.135 175.441 174.700 -0.657 0.000 0.975 282 T CA 0.007 61.729 62.100 -0.629 0.000 0.912 282 T CB -0.763 67.793 68.868 -0.520 0.000 1.071 282 T HN 1.568 nan 8.240 nan 0.000 0.578 283 G N 2.644 110.704 108.800 -1.233 0.000 2.341 283 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.292 283 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.292 283 G C 0.850 175.751 174.900 0.002 0.000 1.021 283 G CA 0.285 45.090 45.100 -0.491 0.000 0.905 283 G HN 0.610 nan 8.290 nan 0.000 0.508 284 N N -0.519 118.174 118.700 -0.012 0.000 2.381 284 N HA -0.055 4.685 4.740 -0.001 0.000 0.182 284 N C 1.443 176.895 175.510 -0.097 0.000 1.025 284 N CA 1.144 54.258 53.050 0.107 0.000 0.888 284 N CB -0.218 38.267 38.487 -0.002 0.000 0.965 284 N HN 0.564 nan 8.380 nan 0.000 0.438 285 F N 0.946 121.124 119.950 0.379 0.000 2.765 285 F HA 0.256 4.782 4.527 -0.001 0.000 0.302 285 F C 0.835 176.780 175.800 0.241 0.000 1.111 285 F CA -0.310 57.867 58.000 0.295 0.000 1.359 285 F CB 0.079 39.267 39.000 0.314 0.000 1.097 285 F HN -0.176 nan 8.300 nan 0.000 0.577 286 L N 1.680 123.113 121.223 0.350 0.000 2.410 286 L HA 0.066 4.405 4.340 -0.001 0.000 0.273 286 L C 0.433 177.422 176.870 0.198 0.000 1.152 286 L CA -0.057 54.950 54.840 0.277 0.000 0.855 286 L CB 0.462 42.675 42.059 0.256 0.000 1.129 286 L HN 0.158 nan 8.230 nan 0.000 0.463 287 D N 0.238 120.751 120.400 0.188 0.000 2.479 287 D HA 0.126 4.765 4.640 -0.001 0.000 0.218 287 D C 1.100 177.465 176.300 0.108 0.000 1.177 287 D CA 0.091 54.170 54.000 0.132 0.000 0.830 287 D CB 0.583 41.463 40.800 0.133 0.000 1.014 287 D HN 0.649 nan 8.370 nan 0.000 0.503 288 G N 0.980 109.859 108.800 0.131 0.000 2.283 288 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.280 288 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.280 288 G C 0.902 175.843 174.900 0.068 0.000 1.029 288 G CA 1.114 46.271 45.100 0.095 0.000 0.840 288 G HN 0.684 nan 8.290 nan 0.000 0.505 289 T N -2.618 111.992 114.554 0.094 0.000 3.054 289 T HA 0.571 4.920 4.350 -0.001 0.000 0.255 289 T C 0.900 175.643 174.700 0.071 0.000 1.035 289 T CA -0.211 61.929 62.100 0.067 0.000 0.941 289 T CB 0.436 69.347 68.868 0.071 0.000 1.026 289 T HN 0.355 nan 8.240 nan 0.000 0.533 290 L N 1.879 123.167 121.223 0.108 0.000 2.334 290 L HA 0.457 4.797 4.340 -0.001 0.000 0.277 290 L C 0.040 176.925 176.870 0.025 0.000 1.075 290 L CA -1.042 53.886 54.840 0.147 0.000 0.804 290 L CB 1.351 43.620 42.059 0.350 0.000 1.174 290 L HN 0.118 nan 8.230 nan 0.000 0.438 291 K N 2.641 123.088 120.400 0.079 0.000 2.187 291 K HA 0.249 4.569 4.320 -0.001 0.000 0.242 291 K C 0.482 177.114 176.600 0.054 0.000 1.179 291 K CA -0.312 55.986 56.287 0.019 0.000 1.097 291 K CB 0.080 32.599 32.500 0.032 0.000 1.634 291 K HN 0.700 nan 8.250 nan 0.000 0.335 292 G N 1.689 110.310 108.800 -0.300 0.000 2.553 292 G HA2 0.094 4.054 3.960 -0.001 0.000 0.278 292 G HA3 0.094 4.054 3.960 -0.001 0.000 0.278 292 G C -0.510 174.239 174.900 -0.252 0.000 1.349 292 G CA -0.768 44.055 45.100 -0.462 0.000 1.037 292 G HN 0.355 nan 8.290 nan 0.000 0.508 293 K N 0.566 120.851 120.400 -0.191 0.000 2.270 293 K HA 0.159 4.478 4.320 -0.001 0.000 0.276 293 K C 0.077 176.621 176.600 -0.094 0.000 1.023 293 K CA -0.110 56.123 56.287 -0.091 0.000 0.955 293 K CB 0.370 32.838 32.500 -0.053 0.000 0.975 293 K HN 0.447 nan 8.250 nan 0.000 0.471 294 N N 1.659 120.325 118.700 -0.057 0.000 2.738 294 N HA -0.200 4.540 4.740 -0.001 0.000 0.249 294 N C 0.569 176.034 175.510 -0.075 0.000 1.047 294 N CA 1.183 54.203 53.050 -0.050 0.000 0.707 294 N CB -1.586 36.880 38.487 -0.035 0.000 0.937 294 N HN 1.026 nan 8.380 nan 0.000 0.545 295 G N -1.799 106.948 108.800 -0.088 0.000 2.196 295 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.268 295 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.268 295 G C 0.463 175.264 174.900 -0.165 0.000 0.975 295 G CA 1.254 46.293 45.100 -0.103 0.000 0.648 295 G HN 1.334 nan 8.290 nan 0.000 0.538 296 A N -0.809 121.878 122.820 -0.221 0.000 2.483 296 A HA 0.613 4.933 4.320 -0.001 0.000 0.238 296 A C 0.437 177.662 177.584 -0.598 0.000 1.070 296 A CA 0.913 52.739 52.037 -0.353 0.000 0.770 296 A CB 0.884 19.677 19.000 -0.346 0.000 1.008 296 A HN 1.215 nan 8.150 nan 0.000 0.497 297 V N 1.328 120.890 119.914 -0.586 0.000 3.040 297 V HA 0.451 4.571 4.120 -0.001 0.000 0.312 297 V C -1.373 174.419 176.094 -0.502 0.000 1.115 297 V CA -0.399 61.577 62.300 -0.540 0.000 0.998 297 V CB 2.085 33.779 31.823 -0.215 0.000 1.042 297 V HN 0.773 nan 8.190 nan 0.000 0.433 298 Y N 3.843 124.145 120.300 0.004 0.000 2.388 298 Y HA 0.496 5.045 4.550 -0.001 0.000 0.328 298 Y C -2.343 173.597 175.900 0.068 0.000 0.963 298 Y CA -2.601 55.518 58.100 0.031 0.000 1.240 298 Y CB 1.538 40.021 38.460 0.038 0.000 1.118 298 Y HN 0.423 nan 8.280 nan 0.000 0.484 299 P HA 0.087 nan 4.420 nan 0.000 0.279 299 P C -0.671 176.718 177.300 0.149 0.000 1.252 299 P CA -0.896 62.284 63.100 0.133 0.000 0.811 299 P CB 1.137 32.889 31.700 0.087 0.000 1.035 300 K N 1.890 122.343 120.400 0.088 0.000 2.511 300 K HA -0.128 4.191 4.320 -0.001 0.000 0.280 300 K C -0.383 176.294 176.600 0.127 0.000 1.008 300 K CA 0.521 56.850 56.287 0.071 0.000 1.050 300 K CB -0.438 32.000 32.500 -0.103 0.000 0.889 300 K HN 0.513 nan 8.250 nan 0.000 0.484 301 H N 0.479 119.569 119.070 0.033 0.000 3.257 301 H HA -0.150 4.406 4.556 -0.001 0.000 0.222 301 H C 1.030 176.397 175.328 0.065 0.000 1.143 301 H CA 1.206 57.268 56.048 0.023 0.000 1.152 301 H CB -2.133 27.641 29.762 0.021 0.000 1.188 301 H HN 0.777 nan 8.280 nan 0.000 0.315 302 S N -1.107 114.721 115.700 0.213 0.000 2.489 302 S HA 0.330 4.799 4.470 -0.001 0.000 0.228 302 S C 1.265 175.955 174.600 0.149 0.000 0.995 302 S CA 0.699 59.012 58.200 0.189 0.000 0.934 302 S CB 0.845 64.186 63.200 0.235 0.000 0.771 302 S HN 0.834 nan 8.310 nan 0.000 0.522 303 G N 0.374 109.258 108.800 0.140 0.000 2.660 303 G HA2 0.572 4.531 3.960 -0.001 0.000 0.290 303 G HA3 0.572 4.531 3.960 -0.001 0.000 0.290 303 G C -1.390 173.581 174.900 0.117 0.000 1.432 303 G CA -0.986 44.182 45.100 0.112 0.000 0.807 303 G HN 0.490 nan 8.290 nan 0.000 0.485 304 F N -1.209 118.789 119.950 0.080 0.000 2.599 304 F HA 0.821 5.348 4.527 -0.001 0.000 0.311 304 F C -0.525 175.332 175.800 0.096 0.000 1.076 304 F CA -1.645 56.339 58.000 -0.027 0.000 0.937 304 F CB 1.120 40.124 39.000 0.007 0.000 1.282 304 F HN 0.564 nan 8.300 nan 0.000 0.460 305 C N 2.338 121.724 119.300 0.145 0.000 2.529 305 C HA 0.762 5.221 4.460 -0.001 0.000 0.329 305 C C -0.306 174.955 174.990 0.452 0.000 1.194 305 C CA -0.960 58.133 59.018 0.124 0.000 1.779 305 C CB 1.403 28.987 27.740 -0.259 0.000 2.322 305 C HN 0.856 nan 8.230 nan 0.000 0.500 306 L N 2.192 123.677 121.223 0.436 0.000 2.470 306 L HA 0.299 4.639 4.340 -0.001 0.000 0.253 306 L C -0.454 176.571 176.870 0.257 0.000 1.163 306 L CA 0.127 55.192 54.840 0.375 0.000 0.932 306 L CB 0.502 42.757 42.059 0.327 0.000 1.213 306 L HN 0.769 nan 8.230 nan 0.000 0.485 307 E N 1.811 122.101 120.200 0.150 0.000 1.996 307 E HA 0.160 4.509 4.350 -0.001 0.000 0.280 307 E C 0.189 176.830 176.600 0.068 0.000 1.092 307 E CA -0.392 56.059 56.400 0.085 0.000 0.862 307 E CB 0.625 30.311 29.700 -0.023 0.000 1.066 307 E HN 0.391 nan 8.360 nan 0.000 0.396 308 T N 2.017 116.607 114.554 0.059 0.000 2.916 308 T HA 0.206 4.555 4.350 -0.001 0.000 0.303 308 T C 0.070 174.748 174.700 -0.037 0.000 1.025 308 T CA -0.532 61.571 62.100 0.005 0.000 1.142 308 T CB 0.650 69.502 68.868 -0.026 0.000 0.947 308 T HN 0.602 nan 8.240 nan 0.000 0.544 309 Q N 1.039 120.821 119.800 -0.031 0.000 2.919 309 Q HA 0.373 4.713 4.340 -0.001 0.000 0.323 309 Q C -1.507 174.485 176.000 -0.014 0.000 0.829 309 Q CA -1.216 54.547 55.803 -0.066 0.000 0.803 309 Q CB 0.580 29.314 28.738 -0.007 0.000 1.423 309 Q HN 0.482 nan 8.270 nan 0.000 0.478 310 N N -0.229 118.453 118.700 -0.029 0.000 2.495 310 N HA 0.306 5.046 4.740 -0.001 0.000 0.280 310 N C -1.082 174.531 175.510 0.173 0.000 1.168 310 N CA -0.244 52.795 53.050 -0.019 0.000 0.978 310 N CB 0.536 38.975 38.487 -0.079 0.000 1.191 310 N HN 0.464 nan 8.380 nan 0.000 0.497 311 W N 1.817 123.079 121.300 -0.062 0.000 2.181 311 W HA 0.254 4.913 4.660 -0.001 0.000 0.335 311 W C -1.761 174.791 176.519 0.054 0.000 1.310 311 W CA -2.040 55.258 57.345 -0.078 0.000 1.226 311 W CB -1.391 27.871 29.460 -0.329 0.000 1.155 311 W HN 0.410 nan 8.180 nan 0.000 0.565 312 P HA -0.107 nan 4.420 nan 0.000 0.267 312 P C 0.347 177.821 177.300 0.290 0.000 1.200 312 P CA 0.551 63.768 63.100 0.195 0.000 0.772 312 P CB 0.444 32.208 31.700 0.106 0.000 0.855 313 D N 0.510 120.993 120.400 0.139 0.000 2.983 313 D HA -0.259 4.380 4.640 -0.001 0.000 0.225 313 D C 1.241 177.579 176.300 0.063 0.000 1.174 313 D CA 1.203 55.245 54.000 0.070 0.000 0.831 313 D CB -1.156 39.659 40.800 0.026 0.000 1.104 313 D HN 0.371 nan 8.370 nan 0.000 0.421 314 A N -0.469 122.464 122.820 0.188 0.000 1.917 314 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 314 A C 2.457 180.043 177.584 0.003 0.000 1.182 314 A CA 2.463 54.611 52.037 0.186 0.000 0.633 314 A CB -0.852 18.271 19.000 0.204 0.000 0.819 314 A HN 0.735 nan 8.150 nan 0.000 0.448 315 V N -1.010 118.881 119.914 -0.039 0.000 2.660 315 V HA -0.241 3.879 4.120 -0.001 0.000 0.257 315 V C 1.461 177.541 176.094 -0.023 0.000 1.088 315 V CA 2.139 64.406 62.300 -0.055 0.000 1.106 315 V CB -0.978 30.768 31.823 -0.128 0.000 0.686 315 V HN 0.563 nan 8.190 nan 0.000 0.481 316 N N -0.699 117.966 118.700 -0.058 0.000 2.205 316 N HA 0.100 4.839 4.740 -0.001 0.000 0.201 316 N C 0.301 175.705 175.510 -0.176 0.000 1.128 316 N CA 0.187 53.191 53.050 -0.076 0.000 0.867 316 N CB 0.420 38.872 38.487 -0.058 0.000 0.996 316 N HN 0.544 nan 8.380 nan 0.000 0.503 317 Q N 0.722 120.349 119.800 -0.288 0.000 2.381 317 Q HA 0.307 4.647 4.340 -0.001 0.000 0.263 317 Q C -1.828 174.021 176.000 -0.251 0.000 1.030 317 Q CA -1.587 53.919 55.803 -0.494 0.000 0.772 317 Q CB 2.268 30.136 28.738 -1.450 0.000 1.232 317 Q HN 0.035 nan 8.270 nan 0.000 0.476 318 P HA -0.168 nan 4.420 nan 0.000 0.218 318 P C 0.930 178.245 177.300 0.025 0.000 1.149 318 P CA 1.164 64.241 63.100 -0.039 0.000 0.817 318 P CB 0.183 31.867 31.700 -0.027 0.000 0.785 319 R N -1.448 119.091 120.500 0.065 0.000 2.280 319 R HA 0.048 4.388 4.340 -0.001 0.000 0.207 319 R C 0.833 177.346 176.300 0.356 0.000 1.043 319 R CA 0.222 56.437 56.100 0.192 0.000 1.006 319 R CB -0.971 29.457 30.300 0.213 0.000 0.885 319 R HN 0.153 nan 8.270 nan 0.000 0.467 320 F N 2.450 122.398 119.950 -0.002 0.000 2.380 320 F HA 0.302 4.829 4.527 -0.000 0.000 0.325 320 F C -1.506 174.089 175.800 -0.342 0.000 1.136 320 F CA -3.174 54.738 58.000 -0.147 0.000 1.171 320 F CB 0.486 39.497 39.000 0.019 0.000 1.230 320 F HN -0.142 nan 8.300 nan 0.000 0.554 321 P HA 0.049 nan 4.420 nan 0.000 0.269 321 P C -2.523 174.664 177.300 -0.188 0.000 1.209 321 P CA -1.039 61.822 63.100 -0.398 0.000 0.776 321 P CB -0.380 30.956 31.700 -0.605 0.000 0.876 322 P HA -0.026 nan 4.420 nan 0.000 0.268 322 P C 0.416 177.701 177.300 -0.025 0.000 1.205 322 P CA 0.227 63.301 63.100 -0.043 0.000 0.771 322 P CB 0.329 32.018 31.700 -0.019 0.000 0.858 323 V N -0.088 119.817 119.914 -0.015 0.000 3.432 323 V HA 0.251 4.370 4.120 -0.001 0.000 0.298 323 V C 0.704 176.789 176.094 -0.015 0.000 1.464 323 V CA 0.018 62.310 62.300 -0.012 0.000 1.046 323 V CB -0.521 31.267 31.823 -0.058 0.000 0.887 323 V HN 0.247 nan 8.190 nan 0.000 0.441 324 L N 2.073 123.295 121.223 -0.002 0.000 2.397 324 L HA 0.499 4.839 4.340 -0.001 0.000 0.271 324 L C -0.438 176.453 176.870 0.035 0.000 1.148 324 L CA -0.286 54.556 54.840 0.003 0.000 0.825 324 L CB 1.670 43.738 42.059 0.016 0.000 1.117 324 L HN 0.281 nan 8.230 nan 0.000 0.456 325 L N 4.448 125.686 121.223 0.026 0.000 2.349 325 L HA 0.480 4.820 4.340 -0.001 0.000 0.278 325 L C -0.442 176.454 176.870 0.044 0.000 0.996 325 L CA -0.071 54.801 54.840 0.054 0.000 0.825 325 L CB 1.313 43.404 42.059 0.052 0.000 1.243 325 L HN 0.493 nan 8.230 nan 0.000 0.412 326 R N 4.572 125.104 120.500 0.053 0.000 2.758 326 R HA 0.632 4.972 4.340 -0.001 0.000 0.265 326 R C -2.441 173.891 176.300 0.052 0.000 1.016 326 R CA -1.901 54.227 56.100 0.048 0.000 1.040 326 R CB 0.909 31.235 30.300 0.043 0.000 1.152 326 R HN 0.429 nan 8.270 nan 0.000 0.503 327 P HA 0.053 nan 4.420 nan 0.000 0.271 327 P C 0.423 177.751 177.300 0.048 0.000 1.218 327 P CA 0.505 63.635 63.100 0.050 0.000 0.780 327 P CB 0.789 32.515 31.700 0.044 0.000 0.901 328 G N 1.162 109.993 108.800 0.052 0.000 2.268 328 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.240 328 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.240 328 G C 0.051 174.979 174.900 0.046 0.000 1.010 328 G CA 0.000 45.127 45.100 0.044 0.000 0.618 328 G HN 0.613 nan 8.290 nan 0.000 0.516 329 E N 0.384 120.617 120.200 0.056 0.000 2.330 329 E HA 0.684 5.034 4.350 -0.001 0.000 0.256 329 E C -0.205 176.445 176.600 0.082 0.000 1.146 329 E CA -0.696 55.739 56.400 0.058 0.000 0.945 329 E CB 1.263 30.999 29.700 0.059 0.000 1.182 329 E HN 0.323 nan 8.360 nan 0.000 0.480 330 E N 0.581 120.829 120.200 0.079 0.000 2.260 330 E HA 0.125 4.475 4.350 -0.001 0.000 0.266 330 E C -1.875 174.808 176.600 0.138 0.000 0.887 330 E CA -0.675 55.793 56.400 0.113 0.000 0.777 330 E CB 1.048 30.784 29.700 0.060 0.000 1.205 330 E HN 0.512 nan 8.360 nan 0.000 0.414 331 Y N 3.760 124.108 120.300 0.080 0.000 2.425 331 Y HA 0.300 4.850 4.550 -0.000 0.000 0.331 331 Y C -0.717 175.228 175.900 0.075 0.000 1.157 331 Y CA 0.428 58.578 58.100 0.083 0.000 1.372 331 Y CB 0.928 39.467 38.460 0.132 0.000 1.253 331 Y HN 0.513 nan 8.280 nan 0.000 0.536 332 D N 4.905 125.022 120.400 -0.471 0.000 2.354 332 D HA 0.189 4.829 4.640 -0.001 0.000 0.230 332 D C -1.871 174.091 176.300 -0.563 0.000 1.361 332 D CA -0.418 53.380 54.000 -0.337 0.000 0.992 332 D CB 0.043 40.731 40.800 -0.187 0.000 1.409 332 D HN 0.678 nan 8.370 nan 0.000 0.573 333 H N 1.625 120.536 119.070 -0.264 0.000 2.717 333 H HA 0.609 5.165 4.556 -0.001 0.000 0.366 333 H C -0.570 174.745 175.328 -0.021 0.000 1.132 333 H CA -0.338 55.618 56.048 -0.152 0.000 1.180 333 H CB 2.340 31.995 29.762 -0.178 0.000 1.678 333 H HN 0.209 nan 8.280 nan 0.000 0.537 334 T N 2.022 116.588 114.554 0.020 0.000 2.876 334 T HA 0.401 4.750 4.350 -0.001 0.000 0.289 334 T C -0.252 174.204 174.700 -0.407 0.000 1.014 334 T CA -0.603 61.315 62.100 -0.304 0.000 0.986 334 T CB 1.859 70.349 68.868 -0.631 0.000 1.021 334 T HN 0.460 nan 8.240 nan 0.000 0.458 335 T N 2.398 116.648 114.554 -0.506 0.000 2.881 335 T HA 0.424 4.774 4.350 -0.001 0.000 0.290 335 T C -1.119 173.276 174.700 -0.508 0.000 1.000 335 T CA -0.652 61.240 62.100 -0.348 0.000 0.978 335 T CB 0.919 69.677 68.868 -0.183 0.000 0.997 335 T HN 0.441 nan 8.240 nan 0.000 0.443 336 W N 3.262 124.443 121.300 -0.198 0.000 2.349 336 W HA 0.446 5.105 4.660 -0.000 0.000 0.309 336 W C -1.148 175.226 176.519 -0.241 0.000 1.083 336 W CA -0.985 56.306 57.345 -0.090 0.000 1.224 336 W CB 0.745 30.229 29.460 0.038 0.000 1.256 336 W HN 0.580 nan 8.180 nan 0.000 0.461 337 F N 2.923 123.002 119.950 0.215 0.000 2.313 337 F HA 0.229 4.755 4.527 -0.001 0.000 0.369 337 F C 0.630 176.407 175.800 -0.039 0.000 1.109 337 F CA -0.539 57.466 58.000 0.009 0.000 1.132 337 F CB 0.781 39.814 39.000 0.056 0.000 1.291 337 F HN 0.034 nan 8.300 nan 0.000 0.496 338 K N 4.957 125.377 120.400 0.034 0.000 2.253 338 K HA 0.445 4.765 4.320 -0.001 0.000 0.277 338 K C -1.355 175.186 176.600 -0.099 0.000 1.053 338 K CA -0.317 56.023 56.287 0.089 0.000 0.892 338 K CB 0.576 33.205 32.500 0.214 0.000 1.102 338 K HN 0.370 nan 8.250 nan 0.000 0.469 339 F N 1.830 121.892 119.950 0.187 0.000 2.425 339 F HA 0.332 4.859 4.527 -0.001 0.000 0.331 339 F C 0.878 176.749 175.800 0.118 0.000 1.085 339 F CA -0.038 58.050 58.000 0.147 0.000 1.028 339 F CB 1.940 41.024 39.000 0.139 0.000 1.177 339 F HN 0.677 nan 8.300 nan 0.000 0.487 340 S N 0.857 116.732 115.700 0.293 0.000 2.843 340 S HA 0.843 5.313 4.470 -0.001 0.000 0.301 340 S C -1.813 172.885 174.600 0.163 0.000 1.206 340 S CA -0.766 57.544 58.200 0.183 0.000 0.875 340 S CB 1.581 64.849 63.200 0.113 0.000 1.248 340 S HN 0.402 nan 8.310 nan 0.000 0.555 341 V N 0.552 120.529 119.914 0.105 0.000 2.709 341 V HA 0.936 5.056 4.120 -0.001 0.000 0.308 341 V C -0.025 176.096 176.094 0.044 0.000 1.062 341 V CA 0.322 62.679 62.300 0.095 0.000 0.901 341 V CB 1.230 33.105 31.823 0.087 0.000 1.003 341 V HN 1.515 nan 8.190 nan 0.000 0.425 342 A N 0.000 122.850 122.820 0.049 0.000 2.254 342 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 342 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 342 A CB 0.000 18.860 19.000 -0.233 0.000 0.831 342 A HN 0.000 nan 8.150 nan 0.000 0.486