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 3al5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAGQHLPVPR LEGVSREQFM QHLYPQRKPL VLEGIDLGPC TSKWTVDYLS DATA SEQUENCE QVGGKKEVKI HVAAVAQMDF ISKNFVYRTL PFDQLVQRAA EEKHKEFFVS DATA SEQUENCE EDEKYYLRSL GEDPRKDVAD IRKQFPLLKG DIKFPEFFKE EQFFSSVFRI DATA SEQUENCE SSPGLQLWTH YDVMDNLLIQ VTGKKRVVLF SPRDAQYLYL KGTKSEVLNI DATA SEQUENCE DNPDLAKYPL FSKARRYECS LEAGDVLFIP ALWFHNVISE EFGVGVNIFW DATA SEQUENCE KHLPSECYDK TDTYGNKDPT AASRAAQILD RALKTLAELP EEYRDFYARR DATA SEQUENCE MVLHIQDKAY S 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 0.871 123.668 122.820 -0.038 0.000 2.540 2 A HA 0.424 4.744 4.320 0.001 0.000 0.239 2 A C 1.333 178.863 177.584 -0.090 0.000 1.061 2 A CA 1.409 53.400 52.037 -0.077 0.000 0.758 2 A CB -0.579 18.348 19.000 -0.121 0.000 0.991 2 A HN 1.251 nan 8.150 nan 0.000 0.502 3 G N 0.716 109.448 108.800 -0.113 0.000 2.155 3 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 3 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 3 G C 0.371 175.244 174.900 -0.046 0.000 0.983 3 G CA 0.796 45.832 45.100 -0.106 0.000 0.676 3 G HN 1.140 nan 8.290 nan 0.000 0.528 4 Q N -0.262 119.514 119.800 -0.040 0.000 2.443 4 Q HA 0.426 4.767 4.340 0.001 0.000 0.232 4 Q C -0.106 175.887 176.000 -0.011 0.000 1.026 4 Q CA -0.516 55.271 55.803 -0.027 0.000 0.924 4 Q CB 0.390 29.094 28.738 -0.057 0.000 1.256 4 Q HN 0.415 nan 8.270 nan 0.000 0.519 5 H N 3.225 122.239 119.070 -0.093 0.000 2.860 5 H HA 0.355 4.912 4.556 0.001 0.000 0.312 5 H C -1.533 173.712 175.328 -0.138 0.000 0.995 5 H CA -0.350 55.638 56.048 -0.100 0.000 1.311 5 H CB 0.131 29.863 29.762 -0.050 0.000 1.478 5 H HN 0.552 nan 8.280 nan 0.000 0.508 6 L N 6.258 127.282 121.223 -0.333 0.000 2.334 6 L HA 0.464 4.805 4.340 0.001 0.000 0.270 6 L C -2.198 174.597 176.870 -0.125 0.000 1.018 6 L CA -2.061 52.631 54.840 -0.246 0.000 0.811 6 L CB 2.056 43.797 42.059 -0.530 0.000 1.271 6 L HN 0.498 nan 8.230 nan 0.000 0.443 7 P HA 0.185 nan 4.420 nan 0.000 0.288 7 P C -0.810 176.541 177.300 0.085 0.000 1.267 7 P CA -0.452 62.681 63.100 0.054 0.000 0.815 7 P CB 1.219 32.955 31.700 0.061 0.000 0.989 8 V N 5.452 125.429 119.914 0.105 0.000 2.508 8 V HA 0.153 4.274 4.120 0.001 0.000 0.281 8 V C -1.868 174.269 176.094 0.071 0.000 1.041 8 V CA -1.350 61.017 62.300 0.111 0.000 1.016 8 V CB 0.042 31.896 31.823 0.052 0.000 0.984 8 V HN 0.558 nan 8.190 nan 0.000 0.478 9 P HA 0.148 nan 4.420 nan 0.000 0.264 9 P C -0.445 176.886 177.300 0.052 0.000 1.183 9 P CA 0.231 63.364 63.100 0.055 0.000 0.763 9 P CB 0.348 32.078 31.700 0.050 0.000 0.807 10 R N 2.831 123.361 120.500 0.049 0.000 2.343 10 R HA 0.548 4.889 4.340 0.001 0.000 0.320 10 R C -0.588 175.742 176.300 0.049 0.000 0.956 10 R CA -0.643 55.486 56.100 0.048 0.000 0.836 10 R CB 1.031 31.355 30.300 0.040 0.000 1.151 10 R HN 0.449 nan 8.270 nan 0.000 0.450 11 L N 2.133 123.391 121.223 0.059 0.000 2.365 11 L HA 0.467 4.808 4.340 0.001 0.000 0.273 11 L C -0.092 176.812 176.870 0.057 0.000 1.000 11 L CA -0.683 54.192 54.840 0.058 0.000 0.819 11 L CB 2.192 44.293 42.059 0.070 0.000 1.284 11 L HN 0.609 nan 8.230 nan 0.000 0.418 12 E N 1.499 121.727 120.200 0.046 0.000 2.221 12 E HA 0.488 4.839 4.350 0.001 0.000 0.268 12 E C 0.611 177.237 176.600 0.043 0.000 0.933 12 E CA -0.049 56.375 56.400 0.040 0.000 0.809 12 E CB 1.784 31.500 29.700 0.027 0.000 1.190 12 E HN 0.748 nan 8.360 nan 0.000 0.406 13 G N 1.902 110.727 108.800 0.041 0.000 2.179 13 G HA2 -0.238 3.723 3.960 0.001 0.000 0.257 13 G HA3 -0.238 3.723 3.960 0.001 0.000 0.257 13 G C 0.084 175.020 174.900 0.059 0.000 1.010 13 G CA 0.311 45.436 45.100 0.041 0.000 0.736 13 G HN 0.394 nan 8.290 nan 0.000 0.513 14 V N 1.341 121.306 119.914 0.085 0.000 2.572 14 V HA 0.491 4.612 4.120 0.001 0.000 0.291 14 V C 1.263 177.435 176.094 0.130 0.000 1.039 14 V CA 0.274 62.634 62.300 0.100 0.000 1.055 14 V CB 1.376 33.267 31.823 0.113 0.000 0.969 14 V HN 0.966 nan 8.190 nan 0.000 0.482 15 S N 4.982 120.739 115.700 0.095 0.000 2.632 15 S HA 0.343 4.814 4.470 0.001 0.000 0.271 15 S C 1.083 175.758 174.600 0.126 0.000 1.260 15 S CA -0.292 57.971 58.200 0.105 0.000 1.010 15 S CB 1.232 64.465 63.200 0.056 0.000 0.965 15 S HN 0.711 nan 8.310 nan 0.000 0.534 16 R N 1.433 122.054 120.500 0.202 0.000 2.136 16 R HA -0.197 4.144 4.340 0.001 0.000 0.242 16 R C 2.103 178.441 176.300 0.063 0.000 1.131 16 R CA 2.570 58.800 56.100 0.217 0.000 0.937 16 R CB -0.592 29.807 30.300 0.165 0.000 0.863 16 R HN 0.886 nan 8.270 nan 0.000 0.435 17 E N 1.119 121.344 120.200 0.042 0.000 2.072 17 E HA -0.266 4.084 4.350 0.001 0.000 0.191 17 E C 1.938 178.536 176.600 -0.003 0.000 0.985 17 E CA 1.772 58.180 56.400 0.014 0.000 0.801 17 E CB -0.668 29.037 29.700 0.008 0.000 0.750 17 E HN 0.812 nan 8.360 nan 0.000 0.452 18 Q N 0.075 119.878 119.800 0.006 0.000 2.167 18 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 18 Q C 2.169 178.158 176.000 -0.017 0.000 0.970 18 Q CA 1.164 56.976 55.803 0.015 0.000 0.855 18 Q CB -0.623 28.131 28.738 0.027 0.000 0.911 18 Q HN 0.265 nan 8.270 nan 0.000 0.438 19 F N 1.369 121.166 119.950 -0.254 0.000 2.084 19 F HA -0.023 4.505 4.527 0.001 0.000 0.296 19 F C 2.270 177.890 175.800 -0.299 0.000 1.111 19 F CA 1.442 59.176 58.000 -0.442 0.000 1.224 19 F CB -0.130 38.189 39.000 -1.135 0.000 0.991 19 F HN -0.049 nan 8.300 nan 0.000 0.471 20 M N -0.373 119.098 119.600 -0.215 0.000 2.117 20 M HA -0.227 4.254 4.480 0.001 0.000 0.262 20 M C 2.059 178.295 176.300 -0.107 0.000 1.065 20 M CA 1.867 57.051 55.300 -0.193 0.000 1.114 20 M CB -0.301 32.279 32.600 -0.032 0.000 1.361 20 M HN 0.225 nan 8.290 nan 0.000 0.408 21 Q N -2.187 117.580 119.800 -0.054 0.000 2.402 21 Q HA -0.078 4.263 4.340 0.001 0.000 0.206 21 Q C 1.382 177.408 176.000 0.044 0.000 0.919 21 Q CA 0.703 56.511 55.803 0.009 0.000 0.923 21 Q CB 0.394 29.144 28.738 0.020 0.000 1.048 21 Q HN 0.451 nan 8.270 nan 0.000 0.515 22 H N -1.218 117.773 119.070 -0.131 0.000 2.274 22 H HA 0.238 4.794 4.556 0.001 0.000 0.271 22 H C 1.328 176.553 175.328 -0.171 0.000 0.945 22 H CA 0.610 56.588 56.048 -0.117 0.000 1.200 22 H CB 0.145 29.857 29.762 -0.083 0.000 1.456 22 H HN 0.049 nan 8.280 nan 0.000 0.536 23 L N -0.528 120.523 121.223 -0.286 0.000 2.095 23 L HA -0.085 4.256 4.340 0.001 0.000 0.204 23 L C 2.132 178.695 176.870 -0.511 0.000 1.080 23 L CA 1.342 55.948 54.840 -0.390 0.000 0.759 23 L CB -0.596 41.286 42.059 -0.294 0.000 0.914 23 L HN 0.283 nan 8.230 nan 0.000 0.439 24 Y N 1.968 121.688 120.300 -0.967 0.000 2.070 24 Y HA -0.191 4.360 4.550 0.001 0.000 0.280 24 Y C -0.393 175.268 175.900 -0.398 0.000 1.148 24 Y CA 1.726 59.252 58.100 -0.957 0.000 1.125 24 Y CB -1.228 36.578 38.460 -1.090 0.000 0.975 24 Y HN 0.118 nan 8.280 nan 0.000 0.492 25 P HA -0.170 nan 4.420 nan 0.000 0.223 25 P C 0.991 178.148 177.300 -0.238 0.000 1.144 25 P CA 1.456 64.393 63.100 -0.273 0.000 0.783 25 P CB -0.108 31.532 31.700 -0.101 0.000 0.771 26 Q N -0.431 119.221 119.800 -0.247 0.000 2.364 26 Q HA -0.076 4.265 4.340 0.001 0.000 0.209 26 Q C 0.631 176.554 176.000 -0.129 0.000 0.977 26 Q CA 0.729 56.425 55.803 -0.177 0.000 0.885 26 Q CB -0.648 27.972 28.738 -0.197 0.000 0.941 26 Q HN -0.187 nan 8.270 nan 0.000 0.464 27 R N -0.718 119.680 120.500 -0.170 0.000 3.758 27 R HA -0.162 4.179 4.340 0.001 0.000 0.299 27 R C -1.070 175.170 176.300 -0.101 0.000 1.182 27 R CA 0.967 57.000 56.100 -0.112 0.000 0.809 27 R CB -1.700 28.558 30.300 -0.069 0.000 1.249 27 R HN 0.195 nan 8.270 nan 0.000 0.497 28 K N -0.218 120.084 120.400 -0.163 0.000 2.328 28 K HA 0.490 4.811 4.320 0.001 0.000 0.246 28 K C -2.475 173.803 176.600 -0.536 0.000 0.955 28 K CA -2.156 53.856 56.287 -0.459 0.000 0.817 28 K CB 1.962 34.331 32.500 -0.217 0.000 1.208 28 K HN -0.229 nan 8.250 nan 0.000 0.432 29 P HA 0.131 nan 4.420 nan 0.000 0.269 29 P C -1.141 176.037 177.300 -0.203 0.000 1.215 29 P CA -0.359 62.346 63.100 -0.659 0.000 0.780 29 P CB 0.447 31.681 31.700 -0.777 0.000 0.898 30 L N 2.275 123.495 121.223 -0.005 0.000 2.592 30 L HA 0.586 4.927 4.340 0.001 0.000 0.258 30 L C -1.792 175.150 176.870 0.120 0.000 0.926 30 L CA -0.952 53.944 54.840 0.093 0.000 0.885 30 L CB 1.708 43.872 42.059 0.176 0.000 1.380 30 L HN 0.209 nan 8.230 nan 0.000 0.415 31 V N 5.434 125.397 119.914 0.082 0.000 2.483 31 V HA 0.699 4.820 4.120 0.001 0.000 0.295 31 V C -1.049 175.095 176.094 0.083 0.000 1.035 31 V CA -0.465 61.880 62.300 0.076 0.000 0.896 31 V CB 1.623 33.471 31.823 0.043 0.000 0.986 31 V HN 0.793 nan 8.190 nan 0.000 0.447 32 L N 6.080 127.354 121.223 0.084 0.000 2.296 32 L HA 0.653 4.994 4.340 0.001 0.000 0.286 32 L C 0.056 176.952 176.870 0.044 0.000 1.023 32 L CA -0.488 54.401 54.840 0.081 0.000 0.812 32 L CB 1.555 43.684 42.059 0.117 0.000 1.223 32 L HN 0.654 nan 8.230 nan 0.000 0.421 33 E N 1.416 121.639 120.200 0.038 0.000 2.248 33 E HA 0.411 4.762 4.350 0.001 0.000 0.272 33 E C 0.694 177.299 176.600 0.009 0.000 1.008 33 E CA -0.265 56.146 56.400 0.017 0.000 0.856 33 E CB 1.629 31.340 29.700 0.019 0.000 1.120 33 E HN 0.830 nan 8.360 nan 0.000 0.397 34 G N 2.083 110.878 108.800 -0.009 0.000 2.203 34 G HA2 -0.293 3.668 3.960 0.001 0.000 0.263 34 G HA3 -0.293 3.668 3.960 0.001 0.000 0.263 34 G C 0.251 175.134 174.900 -0.028 0.000 1.012 34 G CA 0.062 45.151 45.100 -0.018 0.000 0.749 34 G HN 0.445 nan 8.290 nan 0.000 0.512 35 I N 0.452 120.999 120.570 -0.038 0.000 2.634 35 I HA 0.095 4.266 4.170 0.001 0.000 0.284 35 I C 0.637 176.701 176.117 -0.090 0.000 1.124 35 I CA -0.367 60.893 61.300 -0.066 0.000 1.417 35 I CB 0.603 38.542 38.000 -0.100 0.000 1.396 35 I HN 0.037 nan 8.210 nan 0.000 0.571 36 D N 5.899 126.242 120.400 -0.096 0.000 2.342 36 D HA 0.052 4.693 4.640 0.001 0.000 0.260 36 D C 0.380 176.601 176.300 -0.132 0.000 1.278 36 D CA -0.013 53.925 54.000 -0.104 0.000 0.910 36 D CB 0.862 41.606 40.800 -0.093 0.000 1.079 36 D HN 0.242 nan 8.370 nan 0.000 0.496 37 L N 3.135 124.273 121.223 -0.142 0.000 2.567 37 L HA 0.354 4.695 4.340 0.001 0.000 0.225 37 L C 1.316 178.079 176.870 -0.178 0.000 1.119 37 L CA 0.846 55.588 54.840 -0.164 0.000 0.871 37 L CB -0.767 41.182 42.059 -0.183 0.000 1.036 37 L HN 0.760 nan 8.230 nan 0.000 0.459 38 G N -0.228 108.475 108.800 -0.162 0.000 2.712 38 G HA2 -0.150 3.810 3.960 0.001 0.000 0.683 38 G HA3 -0.150 3.810 3.960 0.001 0.000 0.683 38 G C -2.072 172.710 174.900 -0.197 0.000 1.320 38 G CA -0.238 44.764 45.100 -0.162 0.000 0.847 38 G HN -0.021 nan 8.290 nan 0.000 0.553 39 P HA -0.013 nan 4.420 nan 0.000 0.237 39 P C 2.286 179.391 177.300 -0.325 0.000 1.178 39 P CA 1.705 64.689 63.100 -0.192 0.000 0.766 39 P CB -0.577 31.049 31.700 -0.123 0.000 0.876 40 C N -1.545 117.472 119.300 -0.473 0.000 2.392 40 C HA -0.189 4.272 4.460 0.001 0.000 0.276 40 C C 2.605 177.021 174.990 -0.957 0.000 1.212 40 C CA 1.667 60.048 59.018 -1.061 0.000 1.791 40 C CB -2.768 24.110 27.740 -1.437 0.000 2.063 40 C HN 0.218 nan 8.230 nan 0.000 0.481 41 T N 0.653 114.874 114.554 -0.555 0.000 2.995 41 T HA -0.059 4.292 4.350 0.001 0.000 0.269 41 T C 1.825 176.396 174.700 -0.214 0.000 1.091 41 T CA 1.941 63.833 62.100 -0.347 0.000 1.128 41 T CB -0.453 68.268 68.868 -0.245 0.000 0.891 41 T HN 0.929 nan 8.240 nan 0.000 0.492 42 S N -0.819 114.758 115.700 -0.205 0.000 2.539 42 S HA 0.278 4.749 4.470 0.001 0.000 0.221 42 S C 1.615 176.131 174.600 -0.140 0.000 0.987 42 S CA -0.432 57.691 58.200 -0.130 0.000 0.929 42 S CB 0.098 63.239 63.200 -0.098 0.000 0.832 42 S HN 0.394 nan 8.310 nan 0.000 0.492 43 K N 0.090 120.352 120.400 -0.230 0.000 2.244 43 K HA 0.120 4.441 4.320 0.001 0.000 0.200 43 K C -0.195 176.259 176.600 -0.244 0.000 1.052 43 K CA 0.110 56.202 56.287 -0.326 0.000 0.980 43 K CB -0.083 32.112 32.500 -0.509 0.000 0.838 43 K HN 0.399 nan 8.250 nan 0.000 0.481 44 W N 4.608 125.723 121.300 -0.307 0.000 1.216 44 W HA 0.019 4.680 4.660 0.002 0.000 0.512 44 W C 0.700 177.256 176.519 0.061 0.000 0.575 44 W CA -0.435 56.866 57.345 -0.073 0.000 2.574 44 W CB -1.963 27.530 29.460 0.056 0.000 1.070 44 W HN 0.053 nan 8.180 nan 0.000 0.266 45 T N -2.782 111.918 114.554 0.243 0.000 2.734 45 T HA 0.054 4.405 4.350 0.001 0.000 0.314 45 T C 1.259 176.116 174.700 0.262 0.000 1.057 45 T CA 0.038 62.274 62.100 0.226 0.000 1.047 45 T CB 1.539 70.507 68.868 0.167 0.000 0.991 45 T HN 0.129 nan 8.240 nan 0.000 0.540 46 V N 0.017 120.041 119.914 0.183 0.000 2.453 46 V HA -0.063 4.058 4.120 0.001 0.000 0.247 46 V C 2.123 178.268 176.094 0.086 0.000 1.048 46 V CA 2.434 64.797 62.300 0.105 0.000 1.049 46 V CB -1.179 30.587 31.823 -0.095 0.000 0.672 46 V HN 0.983 nan 8.190 nan 0.000 0.457 47 D N -1.365 119.090 120.400 0.093 0.000 2.182 47 D HA -0.216 4.425 4.640 0.001 0.000 0.201 47 D C 1.849 178.223 176.300 0.123 0.000 0.986 47 D CA 1.850 55.899 54.000 0.081 0.000 0.847 47 D CB -0.245 40.601 40.800 0.078 0.000 0.942 47 D HN 0.731 nan 8.370 nan 0.000 0.467 48 Y N 0.270 120.600 120.300 0.050 0.000 2.206 48 Y HA 0.030 4.581 4.550 0.001 0.000 0.292 48 Y C 1.888 177.795 175.900 0.011 0.000 1.123 48 Y CA 1.086 59.218 58.100 0.052 0.000 1.142 48 Y CB -0.227 38.298 38.460 0.108 0.000 1.006 48 Y HN -0.064 nan 8.280 nan 0.000 0.518 49 L N -0.576 120.795 121.223 0.246 0.000 2.083 49 L HA -0.241 4.100 4.340 0.001 0.000 0.209 49 L C 2.459 179.379 176.870 0.083 0.000 1.083 49 L CA 1.553 56.454 54.840 0.101 0.000 0.752 49 L CB -0.670 41.456 42.059 0.112 0.000 0.899 49 L HN 0.146 nan 8.230 nan 0.000 0.433 50 S N -0.844 114.883 115.700 0.044 0.000 2.348 50 S HA -0.268 4.203 4.470 0.001 0.000 0.221 50 S C 1.887 176.482 174.600 -0.008 0.000 1.033 50 S CA 1.333 59.546 58.200 0.022 0.000 1.010 50 S CB -0.289 62.903 63.200 -0.013 0.000 0.891 50 S HN 0.422 nan 8.310 nan 0.000 0.442 51 Q N 0.632 120.391 119.800 -0.067 0.000 1.967 51 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 51 Q C 2.234 178.126 176.000 -0.180 0.000 0.985 51 Q CA 1.769 57.501 55.803 -0.118 0.000 0.839 51 Q CB -0.233 28.420 28.738 -0.141 0.000 0.906 51 Q HN 0.371 nan 8.270 nan 0.000 0.423 52 V N -0.108 119.599 119.914 -0.345 0.000 2.343 52 V HA -0.179 3.942 4.120 0.001 0.000 0.247 52 V C 2.107 178.065 176.094 -0.227 0.000 1.051 52 V CA 1.894 63.975 62.300 -0.366 0.000 1.036 52 V CB -0.839 30.597 31.823 -0.645 0.000 0.654 52 V HN 0.614 nan 8.190 nan 0.000 0.451 53 G N -0.385 108.286 108.800 -0.214 0.000 2.777 53 G HA2 0.186 4.147 3.960 0.001 0.000 0.211 53 G HA3 0.186 4.147 3.960 0.001 0.000 0.211 53 G C 0.904 175.754 174.900 -0.083 0.000 1.149 53 G CA 0.435 45.343 45.100 -0.320 0.000 0.785 53 G HN 0.650 nan 8.290 nan 0.000 0.536 54 G N 0.002 108.824 108.800 0.036 0.000 2.349 54 G HA2 0.210 4.171 3.960 0.001 0.000 0.232 54 G HA3 0.210 4.171 3.960 0.001 0.000 0.232 54 G C 0.655 175.606 174.900 0.086 0.000 1.240 54 G CA 0.609 45.769 45.100 0.101 0.000 0.870 54 G HN 0.427 nan 8.290 nan 0.000 0.528 55 K N -1.142 119.333 120.400 0.125 0.000 3.547 55 K HA -0.206 4.115 4.320 0.001 0.000 0.309 55 K C 0.950 177.592 176.600 0.069 0.000 1.324 55 K CA 1.676 58.010 56.287 0.078 0.000 0.988 55 K CB -0.733 31.787 32.500 0.033 0.000 1.261 55 K HN 0.653 nan 8.250 nan 0.000 0.444 56 K N 2.716 123.167 120.400 0.085 0.000 2.307 56 K HA 0.026 4.347 4.320 0.001 0.000 0.285 56 K C -0.266 176.405 176.600 0.118 0.000 1.073 56 K CA 0.072 56.387 56.287 0.046 0.000 0.996 56 K CB 0.438 32.911 32.500 -0.044 0.000 0.994 56 K HN 0.141 nan 8.250 nan 0.000 0.452 57 E N 3.512 123.756 120.200 0.074 0.000 2.415 57 E HA 0.034 4.385 4.350 0.001 0.000 0.263 57 E C -0.565 176.092 176.600 0.096 0.000 0.995 57 E CA -0.449 56.004 56.400 0.088 0.000 0.915 57 E CB 0.607 30.342 29.700 0.058 0.000 0.951 57 E HN 0.442 nan 8.360 nan 0.000 0.449 58 V N 1.277 121.265 119.914 0.124 0.000 2.960 58 V HA 0.512 4.632 4.120 0.001 0.000 0.315 58 V C -0.444 175.702 176.094 0.087 0.000 1.087 58 V CA -1.174 61.202 62.300 0.128 0.000 0.982 58 V CB 1.738 33.689 31.823 0.212 0.000 1.039 58 V HN 0.612 nan 8.190 nan 0.000 0.437 59 K N 1.761 122.205 120.400 0.074 0.000 2.234 59 K HA 0.735 5.056 4.320 0.001 0.000 0.282 59 K C -1.354 175.283 176.600 0.062 0.000 1.039 59 K CA -0.459 55.854 56.287 0.044 0.000 0.928 59 K CB 1.011 33.517 32.500 0.010 0.000 1.039 59 K HN 0.783 nan 8.250 nan 0.000 0.470 60 I N 2.524 123.126 120.570 0.053 0.000 2.913 60 I HA 0.194 4.365 4.170 0.001 0.000 0.302 60 I C -1.226 174.932 176.117 0.068 0.000 1.246 60 I CA -0.917 60.442 61.300 0.097 0.000 1.010 60 I CB 2.057 40.115 38.000 0.097 0.000 1.259 60 I HN 0.726 nan 8.210 nan 0.000 0.434 61 H N 3.828 123.001 119.070 0.172 0.000 2.463 61 H HA 0.664 5.221 4.556 0.001 0.000 0.332 61 H C -0.945 174.406 175.328 0.039 0.000 1.127 61 H CA -0.594 55.530 56.048 0.127 0.000 1.238 61 H CB 1.647 31.486 29.762 0.128 0.000 1.478 61 H HN 0.086 nan 8.280 nan 0.000 0.499 62 V N 1.827 121.780 119.914 0.065 0.000 2.531 62 V HA 0.729 4.850 4.120 0.001 0.000 0.301 62 V C -0.465 175.625 176.094 -0.005 0.000 1.034 62 V CA -0.717 61.505 62.300 -0.131 0.000 0.865 62 V CB 1.496 33.207 31.823 -0.187 0.000 0.995 62 V HN 0.989 nan 8.190 nan 0.000 0.424 63 A N 3.305 126.092 122.820 -0.056 0.000 2.393 63 A HA 0.822 5.143 4.320 0.001 0.000 0.306 63 A C 0.525 178.105 177.584 -0.007 0.000 1.050 63 A CA 0.033 52.092 52.037 0.037 0.000 0.724 63 A CB 1.917 20.943 19.000 0.043 0.000 1.248 63 A HN 1.286 nan 8.150 nan 0.000 0.424 64 A N 1.397 124.234 122.820 0.029 0.000 2.238 64 A HA 0.448 4.769 4.320 0.001 0.000 0.208 64 A C 0.591 178.186 177.584 0.018 0.000 1.177 64 A CA 1.112 53.158 52.037 0.016 0.000 0.804 64 A CB -0.783 18.233 19.000 0.026 0.000 0.823 64 A HN 1.893 nan 8.150 nan 0.000 0.482 65 V N -5.289 114.641 119.914 0.026 0.000 2.777 65 V HA 0.733 4.854 4.120 0.001 0.000 0.306 65 V C 0.893 176.995 176.094 0.014 0.000 1.112 65 V CA -0.715 61.600 62.300 0.025 0.000 0.917 65 V CB 0.430 32.276 31.823 0.039 0.000 1.018 65 V HN 0.345 nan 8.190 nan 0.000 0.426 66 A N 2.381 125.206 122.820 0.009 0.000 1.870 66 A HA -0.208 4.113 4.320 0.001 0.000 0.219 66 A C 1.343 178.919 177.584 -0.014 0.000 1.224 66 A CA 2.039 54.074 52.037 -0.003 0.000 0.650 66 A CB -0.659 18.345 19.000 0.006 0.000 0.836 66 A HN 1.018 nan 8.150 nan 0.000 0.454 67 Q N 0.331 120.137 119.800 0.009 0.000 2.263 67 Q HA 0.331 4.672 4.340 0.001 0.000 0.270 67 Q C -0.575 175.454 176.000 0.048 0.000 1.104 67 Q CA -0.089 55.729 55.803 0.024 0.000 0.909 67 Q CB 0.124 28.885 28.738 0.038 0.000 1.214 67 Q HN 0.576 nan 8.270 nan 0.000 0.400 68 M N 2.430 122.048 119.600 0.029 0.000 2.235 68 M HA 0.203 4.684 4.480 0.001 0.000 0.351 68 M C -0.409 176.095 176.300 0.339 0.000 1.178 68 M CA -0.133 55.219 55.300 0.087 0.000 1.143 68 M CB 0.900 33.364 32.600 -0.227 0.000 1.530 68 M HN 0.440 nan 8.290 nan 0.000 0.461 69 D N 2.549 123.206 120.400 0.427 0.000 2.686 69 D HA 0.204 4.845 4.640 0.001 0.000 0.249 69 D C -0.290 176.222 176.300 0.353 0.000 1.260 69 D CA -0.524 53.651 54.000 0.290 0.000 0.910 69 D CB 0.899 41.763 40.800 0.106 0.000 1.323 69 D HN 0.511 nan 8.370 nan 0.000 0.561 70 F N 2.703 122.673 119.950 0.033 0.000 2.569 70 F HA 0.198 4.726 4.527 0.001 0.000 0.295 70 F C 2.183 177.939 175.800 -0.074 0.000 1.115 70 F CA 0.451 58.404 58.000 -0.078 0.000 1.450 70 F CB -0.921 37.665 39.000 -0.689 0.000 1.107 70 F HN 0.236 nan 8.300 nan 0.000 0.563 71 I N 1.116 121.190 120.570 -0.827 0.000 2.394 71 I HA 0.058 4.229 4.170 0.001 0.000 0.251 71 I C 2.352 178.357 176.117 -0.186 0.000 1.136 71 I CA 2.142 63.137 61.300 -0.509 0.000 1.425 71 I CB -1.582 36.109 38.000 -0.515 0.000 1.079 71 I HN 0.537 nan 8.210 nan 0.000 0.425 72 S N -1.125 114.504 115.700 -0.118 0.000 2.650 72 S HA 0.396 4.867 4.470 0.001 0.000 0.240 72 S C 0.877 175.469 174.600 -0.013 0.000 1.007 72 S CA 0.009 58.182 58.200 -0.045 0.000 0.984 72 S CB -0.288 62.894 63.200 -0.030 0.000 0.910 72 S HN 0.617 nan 8.310 nan 0.000 0.509 73 K N 2.579 122.986 120.400 0.011 0.000 4.634 73 K HA -0.183 4.138 4.320 0.001 0.000 0.377 73 K C 0.310 176.868 176.600 -0.070 0.000 0.733 73 K CA 1.043 57.298 56.287 -0.054 0.000 0.858 73 K CB -0.943 31.421 32.500 -0.226 0.000 2.004 73 K HN 0.866 nan 8.250 nan 0.000 0.310 74 N N 2.975 121.762 118.700 0.146 0.000 2.328 74 N HA 0.151 4.892 4.740 0.001 0.000 0.247 74 N C -0.469 175.175 175.510 0.223 0.000 1.165 74 N CA -0.636 52.497 53.050 0.139 0.000 0.873 74 N CB 0.248 38.831 38.487 0.159 0.000 1.125 74 N HN 0.246 nan 8.380 nan 0.000 0.513 75 F N -2.181 117.782 119.950 0.023 0.000 2.662 75 F HA 0.766 5.294 4.527 0.002 0.000 0.312 75 F C -1.352 174.395 175.800 -0.089 0.000 1.113 75 F CA -1.463 56.523 58.000 -0.022 0.000 0.951 75 F CB 1.118 40.118 39.000 -0.001 0.000 1.344 75 F HN -0.244 nan 8.300 nan 0.000 0.462 76 V N 1.381 121.229 119.914 -0.110 0.000 3.001 76 V HA 0.573 4.694 4.120 0.001 0.000 0.314 76 V C -1.441 174.530 176.094 -0.205 0.000 1.099 76 V CA -0.869 61.296 62.300 -0.224 0.000 0.989 76 V CB 2.204 33.979 31.823 -0.080 0.000 1.040 76 V HN 0.731 nan 8.190 nan 0.000 0.434 77 Y N 4.636 124.914 120.300 -0.036 0.000 2.307 77 Y HA 0.796 5.347 4.550 0.001 0.000 0.324 77 Y C 0.712 176.520 175.900 -0.153 0.000 1.238 77 Y CA -0.344 57.706 58.100 -0.083 0.000 1.280 77 Y CB 0.986 39.398 38.460 -0.080 0.000 1.248 77 Y HN 0.466 nan 8.280 nan 0.000 0.508 78 R N -0.472 120.007 120.500 -0.035 0.000 2.741 78 R HA 0.449 4.789 4.340 0.001 0.000 0.274 78 R C -1.085 175.147 176.300 -0.114 0.000 1.029 78 R CA -0.870 55.094 56.100 -0.227 0.000 0.880 78 R CB 1.286 31.052 30.300 -0.890 0.000 1.264 78 R HN 0.742 nan 8.270 nan 0.000 0.465 79 T N -1.601 112.921 114.554 -0.054 0.000 2.942 79 T HA 0.872 5.223 4.350 0.001 0.000 0.289 79 T C -0.229 174.537 174.700 0.110 0.000 1.044 79 T CA -0.718 61.404 62.100 0.037 0.000 1.023 79 T CB 1.568 70.471 68.868 0.059 0.000 1.123 79 T HN 0.343 nan 8.240 nan 0.000 0.512 80 L N 0.853 122.141 121.223 0.108 0.000 2.582 80 L HA 0.493 4.833 4.340 0.001 0.000 0.257 80 L C -2.826 174.097 176.870 0.089 0.000 0.974 80 L CA -2.513 52.401 54.840 0.124 0.000 0.851 80 L CB 3.159 45.283 42.059 0.109 0.000 1.424 80 L HN 0.498 nan 8.230 nan 0.000 0.412 81 P HA 0.091 nan 4.420 nan 0.000 0.271 81 P C 0.401 177.751 177.300 0.083 0.000 1.216 81 P CA -0.036 63.114 63.100 0.083 0.000 0.771 81 P CB 0.445 32.177 31.700 0.053 0.000 0.864 82 F N 3.890 123.838 119.950 -0.004 0.000 2.048 82 F HA -0.394 4.134 4.527 0.002 0.000 0.296 82 F C 1.668 177.424 175.800 -0.073 0.000 1.109 82 F CA 2.741 60.716 58.000 -0.041 0.000 1.214 82 F CB -0.500 38.480 39.000 -0.035 0.000 0.963 82 F HN 0.407 nan 8.300 nan 0.000 0.491 83 D N -0.749 119.674 120.400 0.039 0.000 2.106 83 D HA -0.271 4.370 4.640 0.001 0.000 0.191 83 D C 2.022 178.236 176.300 -0.144 0.000 0.997 83 D CA 1.515 55.478 54.000 -0.062 0.000 0.834 83 D CB -0.924 39.879 40.800 0.005 0.000 0.956 83 D HN 0.316 nan 8.370 nan 0.000 0.448 84 Q N -0.204 119.537 119.800 -0.098 0.000 2.082 84 Q HA -0.209 4.132 4.340 0.001 0.000 0.211 84 Q C 2.357 178.233 176.000 -0.207 0.000 1.002 84 Q CA 1.369 57.103 55.803 -0.115 0.000 0.868 84 Q CB -0.654 28.048 28.738 -0.059 0.000 0.931 84 Q HN 0.441 nan 8.270 nan 0.000 0.414 85 L N 0.189 121.265 121.223 -0.244 0.000 1.970 85 L HA -0.182 4.159 4.340 0.001 0.000 0.212 85 L C 2.374 179.047 176.870 -0.328 0.000 1.071 85 L CA 1.621 56.267 54.840 -0.324 0.000 0.751 85 L CB -0.897 40.993 42.059 -0.282 0.000 0.889 85 L HN -0.002 nan 8.230 nan 0.000 0.432 86 V N 0.014 119.694 119.914 -0.391 0.000 2.231 86 V HA -0.440 3.681 4.120 0.001 0.000 0.250 86 V C 2.663 178.630 176.094 -0.211 0.000 1.058 86 V CA 2.503 64.652 62.300 -0.250 0.000 1.022 86 V CB -0.892 30.752 31.823 -0.299 0.000 0.640 86 V HN 0.636 nan 8.190 nan 0.000 0.445 87 Q N -0.880 118.796 119.800 -0.207 0.000 2.152 87 Q HA -0.285 4.056 4.340 0.001 0.000 0.206 87 Q C 2.431 178.334 176.000 -0.161 0.000 0.985 87 Q CA 1.966 57.662 55.803 -0.178 0.000 0.863 87 Q CB -0.236 28.430 28.738 -0.121 0.000 0.904 87 Q HN 0.516 nan 8.270 nan 0.000 0.422 88 R N -0.135 120.245 120.500 -0.199 0.000 2.115 88 R HA -0.008 4.332 4.340 0.001 0.000 0.226 88 R C 2.070 178.389 176.300 0.032 0.000 1.100 88 R CA 1.105 57.104 56.100 -0.168 0.000 0.980 88 R CB -0.171 29.718 30.300 -0.685 0.000 0.875 88 R HN 0.232 nan 8.270 nan 0.000 0.445 89 A N 0.032 122.851 122.820 -0.002 0.000 2.066 89 A HA 0.050 4.371 4.320 0.001 0.000 0.218 89 A C 2.062 179.757 177.584 0.184 0.000 1.157 89 A CA 1.374 53.573 52.037 0.269 0.000 0.670 89 A CB -0.330 18.917 19.000 0.411 0.000 0.804 89 A HN 0.363 nan 8.150 nan 0.000 0.453 90 A N -0.400 122.249 122.820 -0.285 0.000 2.123 90 A HA 0.164 4.485 4.320 0.001 0.000 0.214 90 A C 0.968 178.436 177.584 -0.193 0.000 1.152 90 A CA 0.082 51.765 52.037 -0.591 0.000 0.728 90 A CB -0.119 18.241 19.000 -1.067 0.000 0.814 90 A HN 0.594 nan 8.150 nan 0.000 0.464 91 E N -1.398 118.759 120.200 -0.072 0.000 2.410 91 E HA 0.367 4.718 4.350 0.001 0.000 0.255 91 E C 1.267 177.834 176.600 -0.056 0.000 1.194 91 E CA 0.423 56.794 56.400 -0.049 0.000 0.955 91 E CB 0.336 30.034 29.700 -0.003 0.000 0.988 91 E HN 0.428 nan 8.360 nan 0.000 0.461 92 E N 0.533 120.653 120.200 -0.133 0.000 2.288 92 E HA 0.120 4.471 4.350 0.001 0.000 0.200 92 E C 0.743 177.142 176.600 -0.336 0.000 0.880 92 E CA 0.838 57.151 56.400 -0.146 0.000 0.971 92 E CB -0.065 29.590 29.700 -0.076 0.000 0.954 92 E HN 0.416 nan 8.360 nan 0.000 0.489 93 K N 1.421 121.622 120.400 -0.332 0.000 2.123 93 K HA 0.664 4.985 4.320 0.001 0.000 0.248 93 K C -0.639 175.687 176.600 -0.456 0.000 0.969 93 K CA -0.464 55.598 56.287 -0.375 0.000 0.882 93 K CB 0.577 32.984 32.500 -0.155 0.000 1.080 93 K HN 0.507 nan 8.250 nan 0.000 0.441 94 H N 0.660 119.769 119.070 0.065 0.000 2.589 94 H HA 0.418 4.974 4.556 0.001 0.000 0.351 94 H C 1.177 176.664 175.328 0.265 0.000 1.074 94 H CA -0.181 55.973 56.048 0.177 0.000 1.203 94 H CB 1.793 31.730 29.762 0.291 0.000 1.558 94 H HN 0.805 nan 8.280 nan 0.000 0.522 95 K N 2.244 122.833 120.400 0.316 0.000 2.007 95 K HA 0.055 4.376 4.320 0.001 0.000 0.206 95 K C 1.060 177.829 176.600 0.281 0.000 1.047 95 K CA 1.640 58.078 56.287 0.252 0.000 0.937 95 K CB -0.374 32.199 32.500 0.121 0.000 0.718 95 K HN 0.775 nan 8.250 nan 0.000 0.438 96 E N -0.276 120.039 120.200 0.191 0.000 2.214 96 E HA 0.712 5.063 4.350 0.001 0.000 0.274 96 E C -0.239 176.445 176.600 0.140 0.000 0.977 96 E CA -0.515 55.857 56.400 -0.047 0.000 0.827 96 E CB 0.402 30.028 29.700 -0.122 0.000 1.130 96 E HN 0.871 nan 8.360 nan 0.000 0.394 97 F N -2.733 117.192 119.950 -0.042 0.000 2.773 97 F HA 0.642 5.170 4.527 0.001 0.000 0.314 97 F C -0.112 175.628 175.800 -0.101 0.000 1.160 97 F CA -1.413 56.586 58.000 -0.002 0.000 0.920 97 F CB 0.880 39.938 39.000 0.097 0.000 1.323 97 F HN 0.323 nan 8.300 nan 0.000 0.457 98 F N -0.115 120.000 119.950 0.274 0.000 2.698 98 F HA 0.287 4.815 4.527 0.002 0.000 0.295 98 F C 1.303 177.219 175.800 0.194 0.000 1.124 98 F CA 0.758 58.852 58.000 0.158 0.000 1.426 98 F CB 0.632 39.706 39.000 0.124 0.000 1.120 98 F HN 0.287 nan 8.300 nan 0.000 0.583 99 V N -3.000 117.200 119.914 0.477 0.000 3.163 99 V HA 0.172 4.293 4.120 0.001 0.000 0.217 99 V C -0.056 176.206 176.094 0.280 0.000 1.540 99 V CA 0.449 62.942 62.300 0.321 0.000 1.205 99 V CB 0.572 32.504 31.823 0.181 0.000 1.110 99 V HN 0.085 nan 8.190 nan 0.000 0.482 100 S N 0.081 115.845 115.700 0.106 0.000 2.565 100 S HA 0.353 4.824 4.470 0.001 0.000 0.269 100 S C 0.313 174.445 174.600 -0.780 0.000 1.153 100 S CA 0.212 58.214 58.200 -0.331 0.000 0.835 100 S CB 1.910 65.030 63.200 -0.133 0.000 1.122 100 S HN 0.524 nan 8.310 nan 0.000 0.462 101 E N 0.006 119.573 120.200 -1.054 0.000 2.472 101 E HA -0.064 4.287 4.350 0.001 0.000 0.200 101 E C -0.145 176.392 176.600 -0.105 0.000 1.046 101 E CA 0.932 56.906 56.400 -0.710 0.000 0.871 101 E CB -0.221 29.188 29.700 -0.486 0.000 0.806 101 E HN 0.599 nan 8.360 nan 0.000 0.533 102 D N 1.389 121.753 120.400 -0.060 0.000 2.469 102 D HA -0.014 4.627 4.640 0.001 0.000 0.213 102 D C -0.065 176.306 176.300 0.118 0.000 1.135 102 D CA -0.011 53.993 54.000 0.007 0.000 0.834 102 D CB 0.191 40.962 40.800 -0.048 0.000 1.009 102 D HN 0.475 nan 8.370 nan 0.000 0.507 103 E N 1.351 121.618 120.200 0.111 0.000 2.492 103 E HA -0.011 4.339 4.350 0.001 0.000 0.266 103 E C -0.224 176.377 176.600 0.003 0.000 1.047 103 E CA 0.371 56.765 56.400 -0.009 0.000 0.968 103 E CB 0.835 30.464 29.700 -0.120 0.000 0.960 103 E HN -0.088 nan 8.360 nan 0.000 0.452 104 K N 1.531 121.869 120.400 -0.103 0.000 2.221 104 K HA 0.360 4.681 4.320 0.001 0.000 0.243 104 K C -1.148 175.322 176.600 -0.218 0.000 0.968 104 K CA -0.769 55.500 56.287 -0.029 0.000 0.846 104 K CB 1.149 33.674 32.500 0.042 0.000 1.141 104 K HN 0.417 nan 8.250 nan 0.000 0.434 105 Y N 0.333 120.721 120.300 0.146 0.000 2.468 105 Y HA 0.349 4.900 4.550 0.001 0.000 0.342 105 Y C -0.952 175.077 175.900 0.215 0.000 1.021 105 Y CA -0.742 57.448 58.100 0.151 0.000 1.079 105 Y CB 1.585 40.119 38.460 0.124 0.000 1.226 105 Y HN 0.455 nan 8.280 nan 0.000 0.460 106 Y N 4.055 124.482 120.300 0.211 0.000 2.301 106 Y HA 0.461 5.012 4.550 0.001 0.000 0.325 106 Y C -2.178 173.861 175.900 0.232 0.000 1.103 106 Y CA -1.457 56.711 58.100 0.113 0.000 1.182 106 Y CB 0.896 39.279 38.460 -0.128 0.000 1.139 106 Y HN 0.599 nan 8.280 nan 0.000 0.443 107 L N 6.913 127.992 121.223 -0.239 0.000 2.275 107 L HA 0.664 5.005 4.340 0.001 0.000 0.288 107 L C -0.972 175.605 176.870 -0.489 0.000 1.046 107 L CA -0.278 54.426 54.840 -0.226 0.000 0.805 107 L CB 0.821 42.861 42.059 -0.032 0.000 1.193 107 L HN 0.639 nan 8.230 nan 0.000 0.426 108 R N 3.958 124.262 120.500 -0.327 0.000 2.358 108 R HA 0.294 4.635 4.340 0.001 0.000 0.309 108 R C -0.639 175.715 176.300 0.090 0.000 1.026 108 R CA -0.202 55.824 56.100 -0.124 0.000 0.909 108 R CB 1.098 31.373 30.300 -0.042 0.000 1.153 108 R HN 0.875 nan 8.270 nan 0.000 0.515 109 S N 4.148 119.949 115.700 0.168 0.000 2.558 109 S HA 0.173 4.644 4.470 0.001 0.000 0.287 109 S C 0.001 174.709 174.600 0.180 0.000 1.321 109 S CA 0.113 58.465 58.200 0.253 0.000 1.048 109 S CB 0.339 63.806 63.200 0.446 0.000 0.844 109 S HN 0.532 nan 8.310 nan 0.000 0.512 110 L N 2.790 124.106 121.223 0.155 0.000 2.409 110 L HA 0.565 4.906 4.340 0.001 0.000 0.262 110 L C 0.886 177.793 176.870 0.061 0.000 0.992 110 L CA -1.024 53.879 54.840 0.104 0.000 0.817 110 L CB 2.034 44.152 42.059 0.099 0.000 1.350 110 L HN 0.883 nan 8.230 nan 0.000 0.411 111 G N 0.226 109.048 108.800 0.036 0.000 2.554 111 G HA2 0.073 4.034 3.960 0.001 0.000 0.238 111 G HA3 0.073 4.034 3.960 0.001 0.000 0.238 111 G C 0.862 175.757 174.900 -0.008 0.000 1.259 111 G CA 0.212 45.315 45.100 0.004 0.000 0.843 111 G HN 0.936 nan 8.290 nan 0.000 0.582 112 E N 0.148 120.329 120.200 -0.031 0.000 2.068 112 E HA -0.245 4.106 4.350 0.001 0.000 0.207 112 E C 0.235 176.824 176.600 -0.018 0.000 1.032 112 E CA 1.545 57.922 56.400 -0.037 0.000 0.839 112 E CB -0.030 29.640 29.700 -0.049 0.000 0.758 112 E HN 0.326 nan 8.360 nan 0.000 0.457 113 D N 0.625 121.018 120.400 -0.011 0.000 2.477 113 D HA 0.204 4.845 4.640 0.001 0.000 0.239 113 D C -2.039 174.265 176.300 0.007 0.000 1.102 113 D CA -2.913 51.085 54.000 -0.003 0.000 0.901 113 D CB 1.510 42.309 40.800 -0.002 0.000 1.026 113 D HN -0.094 nan 8.370 nan 0.000 0.515 114 P HA -0.146 nan 4.420 nan 0.000 0.221 114 P C 1.217 178.539 177.300 0.036 0.000 1.141 114 P CA 0.835 63.955 63.100 0.033 0.000 0.794 114 P CB 0.250 31.971 31.700 0.035 0.000 0.764 115 R N 0.184 120.697 120.500 0.023 0.000 2.153 115 R HA -0.018 4.323 4.340 0.001 0.000 0.218 115 R C 1.776 178.093 176.300 0.029 0.000 1.072 115 R CA 1.231 57.346 56.100 0.025 0.000 0.990 115 R CB 0.117 30.426 30.300 0.015 0.000 0.889 115 R HN 0.242 nan 8.270 nan 0.000 0.452 116 K N -1.762 118.651 120.400 0.022 0.000 2.517 116 K HA 0.181 4.502 4.320 0.001 0.000 0.210 116 K C -0.931 175.676 176.600 0.011 0.000 1.166 116 K CA -0.289 56.011 56.287 0.021 0.000 1.030 116 K CB 0.846 33.357 32.500 0.018 0.000 0.974 116 K HN -0.127 nan 8.250 nan 0.000 0.585 117 D N 2.719 123.121 120.400 0.003 0.000 2.492 117 D HA 0.153 4.794 4.640 0.001 0.000 0.248 117 D C 0.052 176.330 176.300 -0.037 0.000 1.101 117 D CA -0.537 53.454 54.000 -0.015 0.000 0.840 117 D CB 2.307 43.101 40.800 -0.010 0.000 1.209 117 D HN 0.095 nan 8.370 nan 0.000 0.524 118 V N -0.305 119.545 119.914 -0.107 0.000 3.051 118 V HA 0.671 4.792 4.120 0.001 0.000 0.306 118 V C 0.543 176.582 176.094 -0.093 0.000 1.083 118 V CA -0.913 61.271 62.300 -0.195 0.000 1.104 118 V CB 0.631 32.134 31.823 -0.533 0.000 1.027 118 V HN 0.602 nan 8.190 nan 0.000 0.483 119 A N 2.231 125.017 122.820 -0.056 0.000 2.440 119 A HA 0.510 4.831 4.320 0.001 0.000 0.251 119 A C 0.026 177.663 177.584 0.089 0.000 1.089 119 A CA 0.007 52.064 52.037 0.035 0.000 0.779 119 A CB 0.136 19.185 19.000 0.081 0.000 1.022 119 A HN 1.054 nan 8.150 nan 0.000 0.492 120 D N 2.514 123.001 120.400 0.146 0.000 2.479 120 D HA 0.249 4.890 4.640 0.001 0.000 0.246 120 D C 0.745 177.185 176.300 0.234 0.000 1.336 120 D CA -0.543 53.604 54.000 0.245 0.000 0.967 120 D CB 0.718 41.652 40.800 0.224 0.000 1.275 120 D HN 0.151 nan 8.370 nan 0.000 0.577 121 I N 3.156 123.928 120.570 0.338 0.000 2.248 121 I HA -0.219 3.952 4.170 0.001 0.000 0.248 121 I C 2.348 178.624 176.117 0.265 0.000 1.107 121 I CA 1.138 62.687 61.300 0.415 0.000 1.373 121 I CB -0.740 37.508 38.000 0.413 0.000 1.055 121 I HN 0.534 nan 8.210 nan 0.000 0.418 122 R N 1.069 121.657 120.500 0.147 0.000 2.070 122 R HA -0.167 4.174 4.340 0.001 0.000 0.233 122 R C 2.331 178.645 176.300 0.022 0.000 1.137 122 R CA 1.507 57.623 56.100 0.027 0.000 0.945 122 R CB -0.027 30.236 30.300 -0.060 0.000 0.845 122 R HN 0.272 nan 8.270 nan 0.000 0.430 123 K N -0.031 120.384 120.400 0.025 0.000 2.002 123 K HA -0.191 4.130 4.320 0.001 0.000 0.209 123 K C 2.131 178.686 176.600 -0.075 0.000 1.048 123 K CA 2.017 58.294 56.287 -0.015 0.000 0.930 123 K CB -0.052 32.448 32.500 -0.001 0.000 0.714 123 K HN 0.413 nan 8.250 nan 0.000 0.438 124 Q N -0.962 118.768 119.800 -0.118 0.000 2.384 124 Q HA 0.087 4.428 4.340 0.001 0.000 0.207 124 Q C -0.164 175.413 176.000 -0.705 0.000 0.904 124 Q CA 0.284 55.854 55.803 -0.389 0.000 0.933 124 Q CB 0.520 28.975 28.738 -0.472 0.000 1.077 124 Q HN 0.138 nan 8.270 nan 0.000 0.522 125 F N -0.361 119.573 119.950 -0.026 0.000 2.566 125 F HA 0.340 4.868 4.527 0.001 0.000 0.347 125 F C -2.097 173.682 175.800 -0.036 0.000 1.515 125 F CA -2.375 55.574 58.000 -0.085 0.000 1.103 125 F CB 1.298 40.251 39.000 -0.077 0.000 1.385 125 F HN -0.119 nan 8.300 nan 0.000 0.560 126 P HA -0.220 nan 4.420 nan 0.000 0.215 126 P C 1.924 179.260 177.300 0.060 0.000 1.163 126 P CA 1.435 64.559 63.100 0.039 0.000 0.894 126 P CB 0.348 32.043 31.700 -0.008 0.000 0.791 127 L N -1.570 119.683 121.223 0.051 0.000 2.017 127 L HA -0.138 4.203 4.340 0.001 0.000 0.208 127 L C 2.486 179.431 176.870 0.127 0.000 1.073 127 L CA 1.759 56.633 54.840 0.058 0.000 0.745 127 L CB -2.002 40.064 42.059 0.011 0.000 0.894 127 L HN 0.030 nan 8.230 nan 0.000 0.432 128 L N -0.811 120.489 121.223 0.129 0.000 2.056 128 L HA -0.186 4.155 4.340 0.001 0.000 0.207 128 L C 2.676 179.762 176.870 0.361 0.000 1.078 128 L CA 0.865 55.829 54.840 0.207 0.000 0.749 128 L CB -0.578 41.452 42.059 -0.049 0.000 0.901 128 L HN 0.259 nan 8.230 nan 0.000 0.433 129 K N 0.893 121.441 120.400 0.248 0.000 2.113 129 K HA -0.185 4.136 4.320 0.001 0.000 0.208 129 K C 1.967 178.610 176.600 0.071 0.000 1.047 129 K CA 1.545 57.913 56.287 0.135 0.000 0.928 129 K CB -0.729 31.788 32.500 0.029 0.000 0.716 129 K HN 0.382 nan 8.250 nan 0.000 0.446 130 G N 1.467 110.323 108.800 0.095 0.000 2.547 130 G HA2 -0.265 3.695 3.960 0.001 0.000 0.221 130 G HA3 -0.265 3.695 3.960 0.001 0.000 0.221 130 G C 1.016 175.965 174.900 0.082 0.000 1.140 130 G CA 1.376 46.518 45.100 0.070 0.000 0.760 130 G HN 0.405 nan 8.290 nan 0.000 0.583 131 D N -0.531 119.989 120.400 0.200 0.000 2.340 131 D HA 0.140 4.781 4.640 0.001 0.000 0.220 131 D C 0.601 176.861 176.300 -0.066 0.000 1.039 131 D CA 0.088 54.157 54.000 0.115 0.000 0.866 131 D CB 0.807 41.784 40.800 0.295 0.000 0.913 131 D HN 0.356 nan 8.370 nan 0.000 0.523 132 I N 0.954 121.502 120.570 -0.037 0.000 2.439 132 I HA 0.157 4.328 4.170 0.001 0.000 0.285 132 I C -1.010 175.014 176.117 -0.155 0.000 1.021 132 I CA -0.702 60.522 61.300 -0.127 0.000 1.091 132 I CB 1.198 39.151 38.000 -0.078 0.000 1.242 132 I HN -0.432 nan 8.210 nan 0.000 0.439 133 K N 7.940 128.256 120.400 -0.141 0.000 2.250 133 K HA 0.298 4.619 4.320 0.001 0.000 0.285 133 K C -0.884 175.694 176.600 -0.037 0.000 1.097 133 K CA -0.574 55.623 56.287 -0.149 0.000 0.913 133 K CB 0.355 32.768 32.500 -0.145 0.000 1.179 133 K HN 0.321 nan 8.250 nan 0.000 0.462 134 F N 3.757 123.611 119.950 -0.160 0.000 2.612 134 F HA 0.016 4.544 4.527 0.001 0.000 0.389 134 F C -1.536 174.093 175.800 -0.285 0.000 1.055 134 F CA -2.443 55.456 58.000 -0.167 0.000 1.232 134 F CB -0.609 38.340 39.000 -0.086 0.000 1.044 134 F HN 0.356 nan 8.300 nan 0.000 0.560 135 P HA 0.026 nan 4.420 nan 0.000 0.267 135 P C -0.327 176.600 177.300 -0.621 0.000 1.205 135 P CA -0.150 62.580 63.100 -0.616 0.000 0.765 135 P CB 0.240 31.303 31.700 -1.061 0.000 0.828 136 E N 3.410 123.279 120.200 -0.552 0.000 1.814 136 E HA 0.114 4.465 4.350 0.001 0.000 0.264 136 E C -0.692 175.752 176.600 -0.261 0.000 1.179 136 E CA -0.196 55.925 56.400 -0.466 0.000 0.972 136 E CB -0.292 29.218 29.700 -0.316 0.000 1.077 136 E HN 0.303 nan 8.360 nan 0.000 0.417 137 F N 2.450 122.103 119.950 -0.495 0.000 2.735 137 F HA 0.274 4.802 4.527 0.001 0.000 0.304 137 F C -0.526 175.099 175.800 -0.291 0.000 1.119 137 F CA -1.318 56.478 58.000 -0.340 0.000 1.280 137 F CB -0.317 38.330 39.000 -0.590 0.000 0.994 137 F HN 0.326 nan 8.300 nan 0.000 0.520 138 F N -2.153 117.587 119.950 -0.350 0.000 2.708 138 F HA 0.469 4.997 4.527 0.001 0.000 0.309 138 F C -0.681 174.984 175.800 -0.225 0.000 1.120 138 F CA -2.091 55.619 58.000 -0.483 0.000 0.978 138 F CB 0.564 38.752 39.000 -1.353 0.000 1.283 138 F HN -0.351 nan 8.300 nan 0.000 0.439 139 K N 2.116 122.514 120.400 -0.002 0.000 2.485 139 K HA 0.000 4.321 4.320 0.001 0.000 0.277 139 K C 1.058 177.717 176.600 0.098 0.000 0.990 139 K CA 0.164 56.463 56.287 0.021 0.000 0.994 139 K CB 0.831 33.399 32.500 0.113 0.000 0.906 139 K HN 0.843 nan 8.250 nan 0.000 0.488 140 E N 3.281 123.491 120.200 0.016 0.000 2.150 140 E HA -0.226 4.125 4.350 0.001 0.000 0.193 140 E C 1.748 178.493 176.600 0.241 0.000 0.985 140 E CA 1.598 58.058 56.400 0.101 0.000 0.814 140 E CB 0.219 29.917 29.700 -0.004 0.000 0.752 140 E HN 0.731 nan 8.360 nan 0.000 0.466 141 E N 1.306 121.616 120.200 0.183 0.000 2.455 141 E HA -0.202 4.149 4.350 0.001 0.000 0.202 141 E C 1.597 178.351 176.600 0.257 0.000 1.045 141 E CA 1.496 58.012 56.400 0.194 0.000 0.872 141 E CB -0.740 29.044 29.700 0.140 0.000 0.792 141 E HN 0.670 nan 8.360 nan 0.000 0.542 142 Q N -1.866 118.141 119.800 0.345 0.000 2.247 142 Q HA 0.239 4.580 4.340 0.001 0.000 0.211 142 Q C 0.743 177.019 176.000 0.460 0.000 0.861 142 Q CA -0.684 55.349 55.803 0.382 0.000 0.949 142 Q CB -0.458 28.544 28.738 0.440 0.000 1.115 142 Q HN 0.471 nan 8.270 nan 0.000 0.507 143 F N 1.131 121.323 119.950 0.404 0.000 2.646 143 F HA -0.073 4.455 4.527 0.001 0.000 0.363 143 F C 0.386 176.390 175.800 0.340 0.000 1.143 143 F CA 0.440 58.674 58.000 0.391 0.000 1.356 143 F CB 0.553 39.778 39.000 0.375 0.000 1.055 143 F HN 0.089 nan 8.300 nan 0.000 0.606 144 F N 2.641 121.997 119.950 -0.990 0.000 2.347 144 F HA 0.364 4.892 4.527 0.001 0.000 0.266 144 F C 0.067 175.339 175.800 -0.880 0.000 0.884 144 F CA 0.843 58.443 58.000 -0.667 0.000 1.123 144 F CB 0.038 38.825 39.000 -0.355 0.000 1.098 144 F HN 0.436 nan 8.300 nan 0.000 0.803 145 S N -0.409 114.572 115.700 -1.199 0.000 2.552 145 S HA 0.597 5.067 4.470 0.001 0.000 0.272 145 S C -1.514 172.984 174.600 -0.170 0.000 1.150 145 S CA -0.083 57.752 58.200 -0.610 0.000 0.849 145 S CB 1.135 64.100 63.200 -0.392 0.000 1.113 145 S HN 0.574 nan 8.310 nan 0.000 0.458 146 S N 1.756 117.563 115.700 0.178 0.000 2.538 146 S HA 0.859 5.330 4.470 0.001 0.000 0.288 146 S C -1.370 173.288 174.600 0.097 0.000 1.108 146 S CA -0.566 57.730 58.200 0.160 0.000 0.971 146 S CB 1.471 64.922 63.200 0.419 0.000 1.041 146 S HN 0.720 nan 8.310 nan 0.000 0.483 147 V N 3.332 123.224 119.914 -0.037 0.000 2.709 147 V HA 0.526 4.647 4.120 0.001 0.000 0.308 147 V C -0.870 175.219 176.094 -0.008 0.000 1.062 147 V CA -0.740 61.571 62.300 0.019 0.000 0.901 147 V CB 1.601 33.391 31.823 -0.056 0.000 1.003 147 V HN 0.941 nan 8.190 nan 0.000 0.425 148 F N 3.932 123.941 119.950 0.098 0.000 2.406 148 F HA 0.600 5.128 4.527 0.002 0.000 0.327 148 F C 0.919 176.738 175.800 0.033 0.000 1.153 148 F CA -0.004 58.040 58.000 0.073 0.000 1.218 148 F CB 0.833 39.874 39.000 0.069 0.000 1.215 148 F HN 0.215 nan 8.300 nan 0.000 0.570 149 R N 4.071 124.717 120.500 0.243 0.000 2.797 149 R HA 0.393 4.734 4.340 0.001 0.000 0.274 149 R C -1.662 174.724 176.300 0.144 0.000 1.652 149 R CA -0.373 55.813 56.100 0.143 0.000 1.175 149 R CB 0.999 31.369 30.300 0.117 0.000 1.283 149 R HN 0.592 nan 8.270 nan 0.000 0.513 150 I N 1.481 122.114 120.570 0.105 0.000 2.436 150 I HA 0.432 4.603 4.170 0.001 0.000 0.289 150 I C 0.066 176.264 176.117 0.135 0.000 1.010 150 I CA -0.515 60.820 61.300 0.058 0.000 1.098 150 I CB 2.267 40.282 38.000 0.024 0.000 1.266 150 I HN 0.437 nan 8.210 nan 0.000 0.434 151 S N 2.642 118.417 115.700 0.124 0.000 2.569 151 S HA 0.563 5.034 4.470 0.001 0.000 0.280 151 S C -0.538 174.207 174.600 0.241 0.000 1.111 151 S CA -0.908 57.431 58.200 0.232 0.000 0.887 151 S CB 1.701 65.029 63.200 0.214 0.000 1.095 151 S HN 0.421 nan 8.310 nan 0.000 0.476 152 S N 2.800 118.673 115.700 0.288 0.000 2.573 152 S HA 0.379 4.850 4.470 0.001 0.000 0.277 152 S C -2.306 172.413 174.600 0.199 0.000 1.346 152 S CA -0.485 57.895 58.200 0.300 0.000 1.034 152 S CB -0.143 63.231 63.200 0.290 0.000 0.879 152 S HN 0.589 nan 8.310 nan 0.000 0.528 153 P HA 0.278 nan 4.420 nan 0.000 0.274 153 P C 0.779 178.130 177.300 0.085 0.000 1.231 153 P CA 0.254 63.432 63.100 0.130 0.000 0.790 153 P CB 0.279 32.061 31.700 0.136 0.000 0.951 154 G N 0.733 109.566 108.800 0.054 0.000 2.179 154 G HA2 -0.217 3.744 3.960 0.001 0.000 0.260 154 G HA3 -0.217 3.744 3.960 0.001 0.000 0.260 154 G C -0.098 174.809 174.900 0.012 0.000 0.977 154 G CA -0.333 44.787 45.100 0.034 0.000 0.641 154 G HN 0.577 nan 8.290 nan 0.000 0.533 155 L N 1.279 122.504 121.223 0.003 0.000 2.313 155 L HA 0.443 4.784 4.340 0.001 0.000 0.282 155 L C 0.455 177.262 176.870 -0.104 0.000 1.092 155 L CA 0.147 54.955 54.840 -0.053 0.000 0.831 155 L CB 1.197 43.223 42.059 -0.056 0.000 1.159 155 L HN 0.416 nan 8.230 nan 0.000 0.442 156 Q N 4.377 124.107 119.800 -0.117 0.000 2.430 156 Q HA 0.223 4.564 4.340 0.001 0.000 0.245 156 Q C -0.656 175.199 176.000 -0.242 0.000 1.021 156 Q CA -0.866 54.862 55.803 -0.124 0.000 0.867 156 Q CB 1.317 30.032 28.738 -0.039 0.000 1.210 156 Q HN 0.563 nan 8.270 nan 0.000 0.487 157 L N 4.332 125.330 121.223 -0.375 0.000 2.473 157 L HA 0.243 4.584 4.340 0.001 0.000 0.268 157 L C -0.566 176.143 176.870 -0.270 0.000 1.215 157 L CA 0.319 54.794 54.840 -0.607 0.000 0.823 157 L CB 0.321 41.977 42.059 -0.672 0.000 1.099 157 L HN 0.593 nan 8.230 nan 0.000 0.483 158 W N 0.973 122.260 121.300 -0.023 0.000 2.298 158 W HA 0.566 5.227 4.660 0.001 0.000 0.358 158 W C -0.109 176.498 176.519 0.147 0.000 1.241 158 W CA -1.081 56.314 57.345 0.083 0.000 1.385 158 W CB -1.040 28.523 29.460 0.172 0.000 1.225 158 W HN 0.471 nan 8.180 nan 0.000 0.654 159 T N 3.478 118.328 114.554 0.494 0.000 2.769 159 T HA 0.144 4.495 4.350 0.001 0.000 0.293 159 T C 0.011 174.974 174.700 0.438 0.000 0.931 159 T CA 0.174 62.491 62.100 0.362 0.000 1.139 159 T CB -0.819 68.239 68.868 0.318 0.000 0.881 159 T HN 0.588 nan 8.240 nan 0.000 0.532 160 H N 1.234 120.440 119.070 0.227 0.000 2.959 160 H HA 0.614 5.171 4.556 0.002 0.000 0.296 160 H C -1.324 174.108 175.328 0.173 0.000 1.421 160 H CA -1.119 55.056 56.048 0.211 0.000 1.206 160 H CB 1.208 31.044 29.762 0.123 0.000 1.891 160 H HN 0.630 nan 8.280 nan 0.000 0.573 161 Y N -0.803 119.560 120.300 0.104 0.000 2.625 161 Y HA 0.608 5.159 4.550 0.002 0.000 0.338 161 Y C -1.760 174.224 175.900 0.140 0.000 1.123 161 Y CA -1.010 57.086 58.100 -0.006 0.000 1.046 161 Y CB 1.608 39.804 38.460 -0.440 0.000 1.299 161 Y HN 0.531 nan 8.280 nan 0.000 0.464 162 D N 0.343 120.838 120.400 0.158 0.000 2.450 162 D HA 0.368 5.009 4.640 0.001 0.000 0.238 162 D C 0.088 176.407 176.300 0.031 0.000 1.020 162 D CA -0.671 53.308 54.000 -0.035 0.000 1.010 162 D CB 2.737 43.471 40.800 -0.110 0.000 1.342 162 D HN 0.500 nan 8.370 nan 0.000 0.530 163 V N -0.082 119.765 119.914 -0.112 0.000 3.354 163 V HA 0.030 4.151 4.120 0.001 0.000 0.258 163 V C 0.720 176.760 176.094 -0.091 0.000 1.159 163 V CA 0.784 63.060 62.300 -0.039 0.000 1.125 163 V CB -0.086 31.721 31.823 -0.026 0.000 0.774 163 V HN 0.377 nan 8.190 nan 0.000 0.464 164 M N -0.136 119.292 119.600 -0.288 0.000 2.444 164 M HA 0.414 4.895 4.480 0.001 0.000 0.319 164 M C -0.444 175.695 176.300 -0.268 0.000 1.183 164 M CA -0.480 54.625 55.300 -0.324 0.000 1.032 164 M CB 0.634 32.929 32.600 -0.508 0.000 1.569 164 M HN -0.005 nan 8.290 nan 0.000 0.468 165 D N 1.758 121.889 120.400 -0.447 0.000 2.357 165 D HA 0.326 4.967 4.640 0.001 0.000 0.242 165 D C -0.337 175.628 176.300 -0.559 0.000 1.153 165 D CA 0.408 54.019 54.000 -0.648 0.000 0.918 165 D CB 0.597 40.712 40.800 -1.141 0.000 1.181 165 D HN 0.509 nan 8.370 nan 0.000 0.435 166 N N 0.727 119.223 118.700 -0.340 0.000 2.493 166 N HA 0.202 4.943 4.740 0.001 0.000 0.279 166 N C -2.243 173.351 175.510 0.141 0.000 1.082 166 N CA -0.554 52.495 53.050 -0.002 0.000 0.963 166 N CB 0.742 39.280 38.487 0.085 0.000 1.627 166 N HN 0.052 nan 8.380 nan 0.000 0.499 167 L N 2.936 124.306 121.223 0.246 0.000 2.276 167 L HA 0.528 4.869 4.340 0.001 0.000 0.286 167 L C -0.989 175.852 176.870 -0.047 0.000 1.024 167 L CA -0.836 54.112 54.840 0.181 0.000 0.826 167 L CB 0.810 42.980 42.059 0.185 0.000 1.211 167 L HN 0.641 nan 8.230 nan 0.000 0.422 168 L N 6.508 127.696 121.223 -0.059 0.000 2.257 168 L HA 0.541 4.881 4.340 0.001 0.000 0.290 168 L C -0.564 176.262 176.870 -0.074 0.000 1.044 168 L CA 0.169 54.949 54.840 -0.100 0.000 0.810 168 L CB 0.652 42.653 42.059 -0.098 0.000 1.193 168 L HN 0.436 nan 8.230 nan 0.000 0.425 169 I N 4.908 125.422 120.570 -0.093 0.000 2.330 169 I HA 0.266 4.437 4.170 0.001 0.000 0.286 169 I C -0.292 175.788 176.117 -0.062 0.000 1.025 169 I CA -0.675 60.575 61.300 -0.083 0.000 1.197 169 I CB 1.275 39.212 38.000 -0.106 0.000 1.358 169 I HN 0.589 nan 8.210 nan 0.000 0.467 170 Q N 5.158 124.929 119.800 -0.048 0.000 2.323 170 Q HA 0.181 4.522 4.340 0.001 0.000 0.257 170 Q C 0.236 176.207 176.000 -0.049 0.000 1.022 170 Q CA 0.138 55.920 55.803 -0.035 0.000 0.919 170 Q CB 1.351 30.075 28.738 -0.024 0.000 1.220 170 Q HN 0.614 nan 8.270 nan 0.000 0.427 171 V N 2.484 122.377 119.914 -0.036 0.000 2.599 171 V HA 0.131 4.252 4.120 0.001 0.000 0.245 171 V C 0.440 176.514 176.094 -0.034 0.000 1.046 171 V CA 1.172 63.426 62.300 -0.077 0.000 1.065 171 V CB 0.470 32.229 31.823 -0.105 0.000 0.703 171 V HN 0.690 nan 8.190 nan 0.000 0.464 172 T N -0.647 113.915 114.554 0.014 0.000 2.952 172 T HA 0.622 4.973 4.350 0.001 0.000 0.305 172 T C -0.235 174.456 174.700 -0.015 0.000 1.064 172 T CA 0.137 62.255 62.100 0.029 0.000 1.008 172 T CB 1.561 70.489 68.868 0.101 0.000 1.078 172 T HN 0.818 nan 8.240 nan 0.000 0.459 173 G N 1.062 109.867 108.800 0.009 0.000 2.730 173 G HA2 0.373 4.334 3.960 0.001 0.000 0.686 173 G HA3 0.373 4.334 3.960 0.001 0.000 0.686 173 G C -0.641 174.260 174.900 0.002 0.000 1.343 173 G CA -0.342 44.759 45.100 0.002 0.000 0.826 173 G HN 0.990 nan 8.290 nan 0.000 0.582 174 K N 0.608 121.016 120.400 0.014 0.000 2.185 174 K HA 0.863 5.184 4.320 0.001 0.000 0.269 174 K C 0.043 176.651 176.600 0.013 0.000 0.987 174 K CA 0.091 56.387 56.287 0.015 0.000 0.865 174 K CB 1.691 34.205 32.500 0.024 0.000 1.090 174 K HN 0.934 nan 8.250 nan 0.000 0.450 175 K N 1.272 121.680 120.400 0.012 0.000 2.324 175 K HA 0.421 4.742 4.320 0.001 0.000 0.253 175 K C -0.726 175.888 176.600 0.023 0.000 0.932 175 K CA -0.756 55.540 56.287 0.015 0.000 0.799 175 K CB 1.575 34.081 32.500 0.011 0.000 1.154 175 K HN 0.655 nan 8.250 nan 0.000 0.425 176 R N 2.909 123.427 120.500 0.029 0.000 2.407 176 R HA 0.512 4.853 4.340 0.001 0.000 0.303 176 R C -1.412 174.913 176.300 0.042 0.000 0.981 176 R CA -0.580 55.543 56.100 0.039 0.000 0.905 176 R CB 1.173 31.501 30.300 0.046 0.000 1.099 176 R HN 0.356 nan 8.270 nan 0.000 0.459 177 V N 5.170 125.109 119.914 0.042 0.000 2.567 177 V HA 0.263 4.384 4.120 0.001 0.000 0.298 177 V C -0.496 175.611 176.094 0.022 0.000 1.047 177 V CA -0.961 61.364 62.300 0.042 0.000 0.880 177 V CB 1.409 33.250 31.823 0.030 0.000 1.009 177 V HN 0.605 nan 8.190 nan 0.000 0.429 178 V N 6.159 126.078 119.914 0.008 0.000 2.547 178 V HA 0.872 4.993 4.120 0.001 0.000 0.299 178 V C -0.983 174.996 176.094 -0.192 0.000 1.040 178 V CA -0.325 61.913 62.300 -0.104 0.000 0.913 178 V CB 1.726 33.475 31.823 -0.123 0.000 0.992 178 V HN 0.711 nan 8.190 nan 0.000 0.449 179 L N 5.472 126.525 121.223 -0.284 0.000 2.354 179 L HA 0.729 5.070 4.340 0.001 0.000 0.264 179 L C -1.150 175.517 176.870 -0.339 0.000 1.008 179 L CA -0.220 54.536 54.840 -0.141 0.000 0.819 179 L CB 2.276 44.376 42.059 0.067 0.000 1.339 179 L HN 0.657 nan 8.230 nan 0.000 0.420 180 F N -0.047 120.105 119.950 0.337 0.000 2.539 180 F HA 0.426 4.953 4.527 0.001 0.000 0.318 180 F C 0.516 176.263 175.800 -0.088 0.000 1.135 180 F CA -0.748 57.373 58.000 0.202 0.000 0.915 180 F CB 2.070 41.146 39.000 0.127 0.000 1.176 180 F HN 0.336 nan 8.300 nan 0.000 0.440 181 S N 3.666 119.226 115.700 -0.234 0.000 2.561 181 S HA 0.026 4.497 4.470 0.001 0.000 0.294 181 S C -1.454 172.797 174.600 -0.582 0.000 1.294 181 S CA -0.722 56.884 58.200 -0.990 0.000 1.055 181 S CB 0.734 63.651 63.200 -0.471 0.000 0.819 181 S HN 0.409 nan 8.310 nan 0.000 0.503 182 P HA -0.090 nan 4.420 nan 0.000 0.216 182 P C 0.888 178.019 177.300 -0.281 0.000 1.150 182 P CA 1.273 64.060 63.100 -0.522 0.000 0.843 182 P CB 0.046 31.365 31.700 -0.635 0.000 0.787 183 R N -0.797 119.504 120.500 -0.331 0.000 2.339 183 R HA -0.042 4.299 4.340 0.001 0.000 0.199 183 R C 0.523 176.664 176.300 -0.265 0.000 1.018 183 R CA 0.582 56.513 56.100 -0.283 0.000 1.036 183 R CB -0.487 29.660 30.300 -0.255 0.000 0.899 183 R HN 0.185 nan 8.270 nan 0.000 0.473 184 D N -0.020 120.265 120.400 -0.191 0.000 2.328 184 D HA 0.115 4.756 4.640 0.001 0.000 0.221 184 D C 1.409 177.491 176.300 -0.364 0.000 1.072 184 D CA 0.096 53.957 54.000 -0.232 0.000 0.850 184 D CB 0.396 41.170 40.800 -0.042 0.000 0.922 184 D HN 0.132 nan 8.370 nan 0.000 0.516 185 A N 1.424 124.093 122.820 -0.252 0.000 1.884 185 A HA -0.306 4.015 4.320 0.001 0.000 0.219 185 A C 2.096 179.524 177.584 -0.260 0.000 1.197 185 A CA 1.821 53.732 52.037 -0.210 0.000 0.637 185 A CB -0.601 18.369 19.000 -0.049 0.000 0.827 185 A HN 0.320 nan 8.150 nan 0.000 0.450 186 Q N -1.268 118.317 119.800 -0.359 0.000 2.217 186 Q HA -0.243 4.097 4.340 0.001 0.000 0.209 186 Q C 1.522 177.438 176.000 -0.141 0.000 0.988 186 Q CA 2.004 57.619 55.803 -0.313 0.000 0.878 186 Q CB -0.798 27.669 28.738 -0.453 0.000 0.909 186 Q HN 0.792 nan 8.270 nan 0.000 0.424 187 Y N -0.325 119.953 120.300 -0.037 0.000 2.511 187 Y HA 0.146 4.697 4.550 0.001 0.000 0.279 187 Y C 1.590 177.539 175.900 0.081 0.000 1.157 187 Y CA -0.315 57.799 58.100 0.024 0.000 1.300 187 Y CB 0.141 38.532 38.460 -0.115 0.000 1.052 187 Y HN 0.028 nan 8.280 nan 0.000 0.529 188 L N -1.450 119.815 121.223 0.071 0.000 2.607 188 L HA 0.151 4.492 4.340 0.001 0.000 0.228 188 L C -0.599 176.317 176.870 0.075 0.000 1.123 188 L CA -0.392 54.395 54.840 -0.089 0.000 0.890 188 L CB -1.164 40.582 42.059 -0.522 0.000 1.103 188 L HN 0.123 nan 8.230 nan 0.000 0.468 189 Y N -0.466 119.765 120.300 -0.115 0.000 2.951 189 Y HA -0.245 4.306 4.550 0.001 0.000 0.173 189 Y C 0.134 175.986 175.900 -0.079 0.000 1.593 189 Y CA -0.063 57.987 58.100 -0.084 0.000 0.902 189 Y CB -2.140 36.240 38.460 -0.133 0.000 1.452 189 Y HN 0.005 nan 8.280 nan 0.000 0.358 190 L N 2.102 123.373 121.223 0.080 0.000 2.307 190 L HA 0.490 4.831 4.340 0.001 0.000 0.282 190 L C 0.516 177.445 176.870 0.099 0.000 1.051 190 L CA -0.906 53.993 54.840 0.098 0.000 0.804 190 L CB 1.219 43.362 42.059 0.141 0.000 1.197 190 L HN 0.078 nan 8.230 nan 0.000 0.431 191 K N 2.172 122.643 120.400 0.119 0.000 2.419 191 K HA 0.566 4.887 4.320 0.001 0.000 0.244 191 K C 0.344 176.953 176.600 0.015 0.000 1.045 191 K CA 0.566 56.909 56.287 0.094 0.000 1.004 191 K CB 0.842 33.451 32.500 0.182 0.000 1.376 191 K HN 0.750 nan 8.250 nan 0.000 0.460 192 G N 1.268 110.087 108.800 0.031 0.000 2.523 192 G HA2 -0.384 3.577 3.960 0.001 0.000 0.271 192 G HA3 -0.384 3.577 3.960 0.001 0.000 0.271 192 G C 0.779 175.711 174.900 0.053 0.000 1.146 192 G CA 0.395 45.497 45.100 0.003 0.000 0.961 192 G HN 0.628 nan 8.290 nan 0.000 0.549 193 T N -0.532 113.978 114.554 -0.073 0.000 3.086 193 T HA 0.455 4.806 4.350 0.001 0.000 0.250 193 T C 0.644 175.371 174.700 0.045 0.000 1.074 193 T CA 1.211 63.244 62.100 -0.112 0.000 0.988 193 T CB 0.100 68.686 68.868 -0.469 0.000 0.988 193 T HN 0.570 nan 8.240 nan 0.000 0.530 194 K N 1.898 122.243 120.400 -0.092 0.000 2.156 194 K HA 0.611 4.932 4.320 0.001 0.000 0.250 194 K C -0.337 176.292 176.600 0.049 0.000 0.955 194 K CA -0.544 55.616 56.287 -0.211 0.000 0.855 194 K CB 1.862 33.648 32.500 -1.191 0.000 1.101 194 K HN 0.207 nan 8.250 nan 0.000 0.434 195 S N 0.397 116.177 115.700 0.132 0.000 2.549 195 S HA 0.187 4.658 4.470 0.001 0.000 0.297 195 S C 0.446 175.115 174.600 0.116 0.000 1.115 195 S CA -0.561 57.692 58.200 0.088 0.000 1.059 195 S CB 0.935 64.114 63.200 -0.035 0.000 1.046 195 S HN 0.509 nan 8.310 nan 0.000 0.506 196 E N 1.998 122.152 120.200 -0.077 0.000 2.427 196 E HA 0.048 4.399 4.350 0.001 0.000 0.196 196 E C -0.106 176.163 176.600 -0.552 0.000 1.028 196 E CA 0.276 56.517 56.400 -0.266 0.000 0.864 196 E CB -0.003 29.581 29.700 -0.193 0.000 0.813 196 E HN 0.423 nan 8.360 nan 0.000 0.514 197 V N 3.140 122.627 119.914 -0.711 0.000 2.326 197 V HA -0.007 4.114 4.120 0.001 0.000 0.249 197 V C 1.318 177.175 176.094 -0.394 0.000 1.114 197 V CA 0.239 62.029 62.300 -0.849 0.000 1.028 197 V CB -0.007 31.038 31.823 -1.297 0.000 1.170 197 V HN 0.259 nan 8.190 nan 0.000 0.494 198 L N 2.436 123.533 121.223 -0.210 0.000 2.023 198 L HA 0.041 4.382 4.340 0.001 0.000 0.205 198 L C 1.571 178.424 176.870 -0.028 0.000 1.073 198 L CA 0.951 55.763 54.840 -0.047 0.000 0.745 198 L CB -0.171 41.885 42.059 -0.006 0.000 0.900 198 L HN 0.600 nan 8.230 nan 0.000 0.435 199 N N 1.327 119.997 118.700 -0.050 0.000 2.555 199 N HA 0.055 4.796 4.740 0.001 0.000 0.244 199 N C 0.992 176.477 175.510 -0.042 0.000 1.114 199 N CA -0.039 53.002 53.050 -0.015 0.000 0.963 199 N CB 0.769 39.257 38.487 0.002 0.000 1.276 199 N HN 0.306 nan 8.380 nan 0.000 0.510 200 I N -0.708 119.876 120.570 0.023 0.000 2.439 200 I HA -0.059 4.112 4.170 0.001 0.000 0.251 200 I C 0.798 177.075 176.117 0.267 0.000 1.139 200 I CA 0.855 62.250 61.300 0.159 0.000 1.438 200 I CB 0.046 38.262 38.000 0.360 0.000 1.085 200 I HN 0.065 nan 8.210 nan 0.000 0.427 201 D N 1.288 121.792 120.400 0.174 0.000 2.183 201 D HA -0.120 4.521 4.640 0.001 0.000 0.203 201 D C 0.885 177.262 176.300 0.128 0.000 0.969 201 D CA 1.173 55.266 54.000 0.154 0.000 0.842 201 D CB -0.174 40.690 40.800 0.106 0.000 0.957 201 D HN 0.511 nan 8.370 nan 0.000 0.484 202 N N 0.668 119.427 118.700 0.098 0.000 2.752 202 N HA 0.114 4.855 4.740 0.001 0.000 0.260 202 N C -2.875 172.670 175.510 0.059 0.000 1.562 202 N CA -1.168 51.927 53.050 0.075 0.000 0.788 202 N CB 1.572 40.088 38.487 0.048 0.000 1.192 202 N HN -0.144 nan 8.380 nan 0.000 0.503 203 P HA 0.079 nan 4.420 nan 0.000 0.271 203 P C -0.543 176.781 177.300 0.039 0.000 1.216 203 P CA -0.029 63.094 63.100 0.040 0.000 0.771 203 P CB 1.011 32.805 31.700 0.156 0.000 0.864 204 D N 3.456 123.863 120.400 0.011 0.000 2.498 204 D HA 0.037 4.678 4.640 0.001 0.000 0.229 204 D C 1.129 177.384 176.300 -0.075 0.000 1.188 204 D CA -0.051 53.921 54.000 -0.046 0.000 1.028 204 D CB -0.392 40.343 40.800 -0.108 0.000 1.087 204 D HN 0.263 nan 8.370 nan 0.000 0.510 205 L N 2.101 123.315 121.223 -0.015 0.000 2.549 205 L HA -0.073 4.268 4.340 0.001 0.000 0.229 205 L C 2.313 179.158 176.870 -0.042 0.000 1.158 205 L CA 0.490 55.332 54.840 0.003 0.000 0.842 205 L CB -0.222 41.858 42.059 0.036 0.000 0.952 205 L HN 0.341 nan 8.230 nan 0.000 0.452 206 A N 0.217 122.986 122.820 -0.084 0.000 1.898 206 A HA -0.199 4.122 4.320 0.001 0.000 0.216 206 A C 2.425 179.926 177.584 -0.139 0.000 1.181 206 A CA 1.530 53.514 52.037 -0.088 0.000 0.620 206 A CB -0.180 18.767 19.000 -0.087 0.000 0.819 206 A HN 0.293 nan 8.150 nan 0.000 0.442 207 K N -2.328 117.892 120.400 -0.300 0.000 2.262 207 K HA 0.035 4.356 4.320 0.001 0.000 0.200 207 K C -0.568 175.710 176.600 -0.538 0.000 1.049 207 K CA 0.455 56.438 56.287 -0.505 0.000 0.979 207 K CB 0.188 32.167 32.500 -0.869 0.000 0.773 207 K HN 0.508 nan 8.250 nan 0.000 0.474 208 Y N -0.407 119.824 120.300 -0.114 0.000 2.480 208 Y HA 0.295 4.846 4.550 0.001 0.000 0.356 208 Y C -2.271 173.523 175.900 -0.178 0.000 0.922 208 Y CA -2.864 55.005 58.100 -0.385 0.000 1.146 208 Y CB 0.789 38.836 38.460 -0.689 0.000 1.185 208 Y HN 0.050 nan 8.280 nan 0.000 0.624 209 P HA -0.200 nan 4.420 nan 0.000 0.217 209 P C 1.462 178.839 177.300 0.128 0.000 1.151 209 P CA 1.667 64.837 63.100 0.118 0.000 0.849 209 P CB 0.378 32.154 31.700 0.127 0.000 0.787 210 L N -2.968 118.408 121.223 0.255 0.000 2.395 210 L HA -0.035 4.306 4.340 0.001 0.000 0.218 210 L C 2.192 179.119 176.870 0.096 0.000 1.130 210 L CA 0.510 55.491 54.840 0.235 0.000 0.826 210 L CB -0.773 41.606 42.059 0.535 0.000 0.941 210 L HN -0.094 nan 8.230 nan 0.000 0.451 211 F N 0.352 120.229 119.950 -0.121 0.000 2.346 211 F HA -0.275 4.253 4.527 0.002 0.000 0.301 211 F C 2.377 178.076 175.800 -0.167 0.000 1.070 211 F CA 1.236 59.117 58.000 -0.198 0.000 1.407 211 F CB 0.052 38.887 39.000 -0.276 0.000 1.072 211 F HN 0.033 nan 8.300 nan 0.000 0.543 212 S N 0.397 115.985 115.700 -0.187 0.000 2.399 212 S HA -0.182 4.289 4.470 0.001 0.000 0.231 212 S C 1.645 176.031 174.600 -0.358 0.000 1.022 212 S CA 1.317 59.374 58.200 -0.238 0.000 0.983 212 S CB -0.276 62.853 63.200 -0.119 0.000 0.803 212 S HN 0.470 nan 8.310 nan 0.000 0.480 213 K N 1.709 121.788 120.400 -0.534 0.000 2.525 213 K HA 0.249 4.570 4.320 0.001 0.000 0.192 213 K C 0.565 176.860 176.600 -0.509 0.000 1.029 213 K CA 0.219 56.100 56.287 -0.676 0.000 1.029 213 K CB -0.168 31.536 32.500 -1.327 0.000 0.814 213 K HN 0.281 nan 8.250 nan 0.000 0.503 214 A N 2.337 124.885 122.820 -0.453 0.000 2.484 214 A HA 0.300 4.621 4.320 0.001 0.000 0.268 214 A C 0.407 177.949 177.584 -0.070 0.000 1.114 214 A CA -0.132 51.751 52.037 -0.257 0.000 0.780 214 A CB -0.223 18.341 19.000 -0.726 0.000 1.061 214 A HN 0.461 nan 8.150 nan 0.000 0.505 215 R N 3.465 124.034 120.500 0.115 0.000 2.196 215 R HA 0.501 4.842 4.340 0.001 0.000 0.340 215 R C 0.303 176.727 176.300 0.206 0.000 1.043 215 R CA -0.203 55.958 56.100 0.101 0.000 0.883 215 R CB -0.059 30.275 30.300 0.057 0.000 1.078 215 R HN 1.027 nan 8.270 nan 0.000 0.462 216 R N 1.882 122.410 120.500 0.047 0.000 2.312 216 R HA 0.439 4.780 4.340 0.001 0.000 0.311 216 R C -1.270 174.803 176.300 -0.378 0.000 1.004 216 R CA -0.481 55.510 56.100 -0.182 0.000 0.902 216 R CB 0.864 31.034 30.300 -0.217 0.000 1.073 216 R HN 0.580 nan 8.270 nan 0.000 0.457 217 Y N 1.160 121.248 120.300 -0.353 0.000 2.308 217 Y HA 0.254 4.805 4.550 0.001 0.000 0.329 217 Y C 0.441 176.134 175.900 -0.345 0.000 1.111 217 Y CA -0.418 57.512 58.100 -0.283 0.000 1.179 217 Y CB 1.579 39.983 38.460 -0.092 0.000 1.201 217 Y HN 0.654 nan 8.280 nan 0.000 0.483 218 E N 2.437 122.535 120.200 -0.169 0.000 2.312 218 E HA 0.724 5.075 4.350 0.001 0.000 0.267 218 E C -1.652 174.981 176.600 0.055 0.000 0.894 218 E CA -0.837 55.541 56.400 -0.037 0.000 0.773 218 E CB 1.752 31.508 29.700 0.093 0.000 1.241 218 E HN 0.809 nan 8.360 nan 0.000 0.432 219 C N 1.088 120.420 119.300 0.053 0.000 3.171 219 C HA 0.818 5.279 4.460 0.001 0.000 0.336 219 C C -0.818 174.198 174.990 0.044 0.000 1.198 219 C CA -0.747 58.301 59.018 0.049 0.000 1.319 219 C CB 0.749 28.508 27.740 0.031 0.000 1.682 219 C HN 0.655 nan 8.230 nan 0.000 0.497 220 S N 2.444 118.168 115.700 0.040 0.000 2.500 220 S HA 0.786 5.257 4.470 0.001 0.000 0.301 220 S C -1.050 173.564 174.600 0.023 0.000 1.092 220 S CA -0.606 57.614 58.200 0.032 0.000 1.030 220 S CB 0.950 64.170 63.200 0.035 0.000 1.031 220 S HN 0.903 nan 8.310 nan 0.000 0.483 221 L N 3.605 124.838 121.223 0.017 0.000 2.280 221 L HA 0.510 4.851 4.340 0.001 0.000 0.287 221 L C 0.335 177.208 176.870 0.006 0.000 1.023 221 L CA -0.665 54.180 54.840 0.009 0.000 0.819 221 L CB 1.079 43.139 42.059 0.002 0.000 1.212 221 L HN 0.680 nan 8.230 nan 0.000 0.420 222 E N 2.017 122.219 120.200 0.004 0.000 2.345 222 E HA 0.372 4.723 4.350 0.001 0.000 0.259 222 E C 0.035 176.630 176.600 -0.008 0.000 1.117 222 E CA -0.540 55.861 56.400 0.002 0.000 0.913 222 E CB 1.184 30.885 29.700 0.003 0.000 1.057 222 E HN 0.608 nan 8.360 nan 0.000 0.432 223 A N 0.301 123.115 122.820 -0.010 0.000 2.565 223 A HA 0.334 4.655 4.320 0.001 0.000 0.237 223 A C 1.286 178.847 177.584 -0.039 0.000 1.053 223 A CA 1.023 53.045 52.037 -0.025 0.000 0.755 223 A CB -0.578 18.411 19.000 -0.019 0.000 0.980 223 A HN 0.795 nan 8.150 nan 0.000 0.506 224 G N 1.806 110.570 108.800 -0.060 0.000 2.268 224 G HA2 -0.207 3.754 3.960 0.001 0.000 0.240 224 G HA3 -0.207 3.754 3.960 0.001 0.000 0.240 224 G C 0.048 174.915 174.900 -0.054 0.000 1.010 224 G CA 0.361 45.419 45.100 -0.070 0.000 0.618 224 G HN 0.855 nan 8.290 nan 0.000 0.516 225 D N 0.555 120.933 120.400 -0.036 0.000 2.414 225 D HA 0.486 5.127 4.640 0.001 0.000 0.242 225 D C 0.357 176.641 176.300 -0.026 0.000 1.129 225 D CA 0.342 54.330 54.000 -0.021 0.000 0.885 225 D CB 1.730 42.526 40.800 -0.008 0.000 1.198 225 D HN 0.258 nan 8.370 nan 0.000 0.437 226 V N 2.947 122.854 119.914 -0.012 0.000 2.540 226 V HA 0.390 4.510 4.120 0.001 0.000 0.302 226 V C -0.415 175.699 176.094 0.032 0.000 1.035 226 V CA -0.949 61.347 62.300 -0.008 0.000 0.873 226 V CB 1.910 33.716 31.823 -0.028 0.000 0.992 226 V HN 0.320 nan 8.190 nan 0.000 0.428 227 L N 5.238 126.479 121.223 0.029 0.000 2.333 227 L HA 0.703 5.044 4.340 0.001 0.000 0.280 227 L C -1.025 175.903 176.870 0.097 0.000 1.004 227 L CA -0.235 54.631 54.840 0.044 0.000 0.820 227 L CB 1.456 43.504 42.059 -0.019 0.000 1.247 227 L HN 0.573 nan 8.230 nan 0.000 0.416 228 F N 6.455 126.411 119.950 0.010 0.000 2.404 228 F HA 0.675 5.203 4.527 0.002 0.000 0.345 228 F C -0.814 174.931 175.800 -0.092 0.000 1.110 228 F CA -0.828 57.207 58.000 0.059 0.000 1.130 228 F CB 0.703 39.850 39.000 0.244 0.000 1.129 228 F HN 0.365 nan 8.300 nan 0.000 0.500 229 I N 8.151 128.158 120.570 -0.938 0.000 2.439 229 I HA 0.298 4.469 4.170 0.001 0.000 0.283 229 I C -2.463 172.967 176.117 -1.146 0.000 1.023 229 I CA -2.154 58.556 61.300 -0.982 0.000 1.100 229 I CB 1.716 39.387 38.000 -0.548 0.000 1.238 229 I HN 0.432 nan 8.210 nan 0.000 0.445 230 P HA 0.105 nan 4.420 nan 0.000 0.272 230 P C -0.166 177.004 177.300 -0.216 0.000 1.223 230 P CA -0.244 62.426 63.100 -0.715 0.000 0.784 230 P CB 0.652 31.996 31.700 -0.595 0.000 0.923 231 A N 3.017 125.745 122.820 -0.153 0.000 2.555 231 A HA 0.141 4.462 4.320 0.001 0.000 0.233 231 A C 1.062 178.657 177.584 0.018 0.000 1.060 231 A CA 0.458 52.463 52.037 -0.054 0.000 0.759 231 A CB -1.121 17.843 19.000 -0.060 0.000 0.995 231 A HN 0.780 nan 8.150 nan 0.000 0.506 232 L N -2.202 119.012 121.223 -0.015 0.000 5.060 232 L HA -0.201 4.140 4.340 0.001 0.000 0.408 232 L C -0.167 176.408 176.870 -0.491 0.000 0.917 232 L CA 0.637 55.273 54.840 -0.340 0.000 1.627 232 L CB -1.987 39.846 42.059 -0.375 0.000 1.732 232 L HN 0.808 nan 8.230 nan 0.000 0.611 233 W N 1.203 122.318 121.300 -0.309 0.000 2.368 233 W HA 0.432 5.093 4.660 0.001 0.000 0.316 233 W C 0.668 177.146 176.519 -0.068 0.000 1.375 233 W CA -0.089 57.123 57.345 -0.222 0.000 1.261 233 W CB 0.014 29.337 29.460 -0.227 0.000 1.298 233 W HN -0.184 nan 8.180 nan 0.000 0.539 234 F N 4.517 124.617 119.950 0.251 0.000 2.496 234 F HA 0.158 4.686 4.527 0.001 0.000 0.344 234 F C 1.198 177.211 175.800 0.355 0.000 1.155 234 F CA 0.421 58.607 58.000 0.311 0.000 1.302 234 F CB 0.475 39.670 39.000 0.326 0.000 1.159 234 F HN 0.311 nan 8.300 nan 0.000 0.595 235 H N 0.651 119.878 119.070 0.262 0.000 3.079 235 H HA 0.336 4.893 4.556 0.002 0.000 0.356 235 H C -1.989 173.386 175.328 0.078 0.000 1.221 235 H CA -1.196 54.913 56.048 0.102 0.000 1.185 235 H CB 1.496 31.251 29.762 -0.012 0.000 1.882 235 H HN 0.569 nan 8.280 nan 0.000 0.543 236 N N 1.923 120.717 118.700 0.156 0.000 2.410 236 N HA 0.321 5.062 4.740 0.001 0.000 0.287 236 N C -0.981 174.591 175.510 0.103 0.000 1.044 236 N CA -0.312 52.811 53.050 0.123 0.000 0.881 236 N CB 2.624 41.227 38.487 0.194 0.000 1.405 236 N HN 0.594 nan 8.380 nan 0.000 0.490 237 V N 2.252 122.209 119.914 0.071 0.000 2.667 237 V HA 0.711 4.832 4.120 0.001 0.000 0.308 237 V C -0.410 175.678 176.094 -0.010 0.000 1.048 237 V CA -0.551 61.777 62.300 0.047 0.000 0.928 237 V CB 1.562 33.424 31.823 0.065 0.000 1.004 237 V HN 0.503 nan 8.190 nan 0.000 0.444 238 I N 3.755 124.327 120.570 0.003 0.000 2.468 238 I HA 0.305 4.476 4.170 0.001 0.000 0.285 238 I C 0.117 176.235 176.117 0.001 0.000 1.039 238 I CA -0.355 60.939 61.300 -0.010 0.000 1.074 238 I CB 2.066 40.075 38.000 0.014 0.000 1.228 238 I HN 0.784 nan 8.210 nan 0.000 0.436 239 S N 4.765 120.460 115.700 -0.008 0.000 2.443 239 S HA 0.113 4.584 4.470 0.001 0.000 0.284 239 S C 1.129 175.745 174.600 0.027 0.000 1.206 239 S CA -0.112 58.094 58.200 0.011 0.000 1.074 239 S CB 0.255 63.465 63.200 0.017 0.000 0.963 239 S HN 0.605 nan 8.310 nan 0.000 0.501 240 E N 3.200 123.418 120.200 0.030 0.000 2.216 240 E HA 0.001 4.352 4.350 0.001 0.000 0.192 240 E C 0.655 177.287 176.600 0.053 0.000 0.988 240 E CA 0.751 57.174 56.400 0.038 0.000 0.834 240 E CB 0.356 30.077 29.700 0.035 0.000 0.772 240 E HN 0.713 nan 8.360 nan 0.000 0.479 241 E N -0.691 119.546 120.200 0.061 0.000 2.524 241 E HA 0.290 4.641 4.350 0.001 0.000 0.219 241 E C -1.060 175.629 176.600 0.150 0.000 0.776 241 E CA -0.954 55.507 56.400 0.102 0.000 0.944 241 E CB 0.831 30.591 29.700 0.099 0.000 1.719 241 E HN -0.111 nan 8.360 nan 0.000 0.384 242 F N 0.500 120.485 119.950 0.058 0.000 2.396 242 F HA 0.592 5.119 4.527 0.002 0.000 0.343 242 F C -0.014 175.832 175.800 0.077 0.000 1.104 242 F CA 0.250 58.292 58.000 0.070 0.000 1.161 242 F CB 1.103 40.142 39.000 0.066 0.000 1.146 242 F HN 0.321 nan 8.300 nan 0.000 0.522 243 G N 3.802 112.044 108.800 -0.931 0.000 2.673 243 G HA2 0.523 4.483 3.960 0.001 0.000 0.292 243 G HA3 0.523 4.483 3.960 0.001 0.000 0.292 243 G C -2.448 172.111 174.900 -0.569 0.000 1.450 243 G CA -0.821 43.912 45.100 -0.612 0.000 0.837 243 G HN 0.620 nan 8.290 nan 0.000 0.505 244 V N 0.370 120.156 119.914 -0.214 0.000 2.384 244 V HA 0.808 4.929 4.120 0.001 0.000 0.287 244 V C 0.725 176.890 176.094 0.118 0.000 1.020 244 V CA -0.130 62.189 62.300 0.031 0.000 0.850 244 V CB 1.228 33.227 31.823 0.294 0.000 0.987 244 V HN 1.137 nan 8.190 nan 0.000 0.436 245 G N 2.943 111.809 108.800 0.111 0.000 2.452 245 G HA2 0.649 4.610 3.960 0.001 0.000 0.324 245 G HA3 0.649 4.610 3.960 0.001 0.000 0.324 245 G C -1.345 173.550 174.900 -0.008 0.000 1.214 245 G CA -0.585 44.546 45.100 0.052 0.000 0.947 245 G HN 0.531 nan 8.290 nan 0.000 0.478 246 V N 2.063 121.926 119.914 -0.086 0.000 2.444 246 V HA 0.379 4.500 4.120 0.001 0.000 0.294 246 V C -0.362 175.606 176.094 -0.209 0.000 1.022 246 V CA -0.998 61.176 62.300 -0.210 0.000 0.850 246 V CB 1.433 33.137 31.823 -0.199 0.000 0.992 246 V HN 0.984 nan 8.190 nan 0.000 0.426 247 N N 4.935 123.478 118.700 -0.262 0.000 2.417 247 N HA 0.731 5.472 4.740 0.001 0.000 0.300 247 N C -1.130 174.104 175.510 -0.460 0.000 1.102 247 N CA -0.725 52.109 53.050 -0.361 0.000 0.886 247 N CB 1.954 40.180 38.487 -0.435 0.000 1.203 247 N HN 0.519 nan 8.380 nan 0.000 0.496 248 I N 1.535 121.843 120.570 -0.437 0.000 2.389 248 I HA 0.360 4.530 4.170 0.001 0.000 0.288 248 I C -0.890 175.111 176.117 -0.194 0.000 0.999 248 I CA -0.779 60.316 61.300 -0.341 0.000 1.129 248 I CB 0.749 38.535 38.000 -0.357 0.000 1.288 248 I HN 0.412 nan 8.210 nan 0.000 0.444 249 F N 5.033 124.970 119.950 -0.023 0.000 2.399 249 F HA 0.604 5.132 4.527 0.001 0.000 0.328 249 F C -0.101 175.716 175.800 0.029 0.000 1.084 249 F CA -0.768 57.223 58.000 -0.015 0.000 1.053 249 F CB 1.414 40.442 39.000 0.048 0.000 1.209 249 F HN 0.533 nan 8.300 nan 0.000 0.502 250 W N 0.578 121.843 121.300 -0.058 0.000 3.146 250 W HA 0.634 5.295 4.660 0.001 0.000 0.319 250 W C -2.095 174.376 176.519 -0.081 0.000 1.258 250 W CA -1.476 55.773 57.345 -0.161 0.000 1.189 250 W CB 0.688 29.893 29.460 -0.425 0.000 1.412 250 W HN 0.333 nan 8.180 nan 0.000 0.567 251 K N 1.797 122.238 120.400 0.068 0.000 2.322 251 K HA 0.071 4.392 4.320 0.001 0.000 0.283 251 K C 0.308 177.065 176.600 0.263 0.000 1.042 251 K CA -0.273 55.981 56.287 -0.055 0.000 0.958 251 K CB 0.844 33.237 32.500 -0.178 0.000 0.984 251 K HN 0.652 nan 8.250 nan 0.000 0.473 252 H N 2.877 122.040 119.070 0.155 0.000 2.547 252 H HA 0.211 4.767 4.556 0.001 0.000 0.272 252 H C -0.200 175.287 175.328 0.267 0.000 0.971 252 H CA 0.665 56.859 56.048 0.243 0.000 1.245 252 H CB 0.372 30.208 29.762 0.123 0.000 1.440 252 H HN 0.372 nan 8.280 nan 0.000 0.540 253 L N 1.008 122.405 121.223 0.289 0.000 2.313 253 L HA 0.423 4.764 4.340 0.001 0.000 0.268 253 L C -2.085 174.970 176.870 0.309 0.000 1.010 253 L CA -2.581 52.354 54.840 0.157 0.000 0.814 253 L CB 1.574 43.619 42.059 -0.024 0.000 1.304 253 L HN 0.002 nan 8.230 nan 0.000 0.441 254 P HA -0.011 nan 4.420 nan 0.000 0.261 254 P C 0.257 177.732 177.300 0.291 0.000 1.173 254 P CA 0.389 63.593 63.100 0.173 0.000 0.760 254 P CB 0.560 32.310 31.700 0.084 0.000 0.783 255 S N 2.573 118.429 115.700 0.261 0.000 2.440 255 S HA -0.199 4.271 4.470 0.001 0.000 0.240 255 S C 1.547 176.323 174.600 0.293 0.000 1.014 255 S CA 1.242 59.609 58.200 0.280 0.000 0.980 255 S CB -0.502 62.794 63.200 0.159 0.000 0.775 255 S HN 0.645 nan 8.310 nan 0.000 0.499 256 E N 0.575 120.885 120.200 0.183 0.000 2.204 256 E HA -0.148 4.203 4.350 0.001 0.000 0.195 256 E C 1.773 178.422 176.600 0.081 0.000 0.990 256 E CA 1.220 57.689 56.400 0.116 0.000 0.821 256 E CB -0.761 28.982 29.700 0.071 0.000 0.750 256 E HN 0.582 nan 8.360 nan 0.000 0.477 257 C N 0.271 119.593 119.300 0.036 0.000 2.468 257 C HA 0.083 4.544 4.460 0.001 0.000 0.277 257 C C 1.103 175.970 174.990 -0.206 0.000 1.400 257 C CA -0.413 58.515 59.018 -0.150 0.000 1.770 257 C CB -1.315 26.230 27.740 -0.325 0.000 1.905 257 C HN 0.260 nan 8.230 nan 0.000 0.519 258 Y N 1.258 121.549 120.300 -0.017 0.000 2.301 258 Y HA 0.333 4.884 4.550 0.001 0.000 0.328 258 Y C 0.490 176.385 175.900 -0.007 0.000 1.242 258 Y CA -0.426 57.653 58.100 -0.035 0.000 1.323 258 Y CB 0.204 38.621 38.460 -0.071 0.000 1.266 258 Y HN 0.010 nan 8.280 nan 0.000 0.527 259 D N 1.363 121.847 120.400 0.140 0.000 2.348 259 D HA 0.055 4.696 4.640 0.001 0.000 0.253 259 D C 0.449 176.825 176.300 0.127 0.000 1.161 259 D CA -0.134 53.926 54.000 0.100 0.000 0.876 259 D CB 1.340 42.179 40.800 0.064 0.000 1.160 259 D HN 0.391 nan 8.370 nan 0.000 0.459 260 K N 1.264 121.731 120.400 0.111 0.000 2.296 260 K HA -0.053 4.267 4.320 0.001 0.000 0.200 260 K C 1.848 178.513 176.600 0.108 0.000 1.048 260 K CA 1.218 57.575 56.287 0.117 0.000 0.966 260 K CB -0.036 32.521 32.500 0.095 0.000 0.754 260 K HN 0.614 nan 8.250 nan 0.000 0.466 261 T N -1.673 112.934 114.554 0.088 0.000 3.035 261 T HA -0.095 4.256 4.350 0.001 0.000 0.268 261 T C 0.596 175.357 174.700 0.101 0.000 1.109 261 T CA 0.369 62.516 62.100 0.079 0.000 1.119 261 T CB -0.248 68.655 68.868 0.057 0.000 0.900 261 T HN 0.003 nan 8.240 nan 0.000 0.503 262 D N 2.503 122.981 120.400 0.130 0.000 2.336 262 D HA 0.182 4.823 4.640 0.001 0.000 0.249 262 D C 1.141 177.605 176.300 0.272 0.000 1.213 262 D CA 0.082 54.183 54.000 0.169 0.000 0.870 262 D CB 1.217 42.099 40.800 0.138 0.000 1.076 262 D HN 0.350 nan 8.370 nan 0.000 0.483 263 T N 0.665 115.361 114.554 0.237 0.000 3.054 263 T HA 0.017 4.368 4.350 0.001 0.000 0.255 263 T C 1.282 176.123 174.700 0.236 0.000 1.035 263 T CA -0.168 62.043 62.100 0.186 0.000 0.941 263 T CB -0.332 68.586 68.868 0.083 0.000 1.026 263 T HN 0.415 nan 8.240 nan 0.000 0.533 264 Y N 1.964 122.375 120.300 0.185 0.000 2.464 264 Y HA 0.479 5.030 4.550 0.001 0.000 0.288 264 Y C 1.833 177.812 175.900 0.131 0.000 1.133 264 Y CA 0.841 59.036 58.100 0.157 0.000 1.223 264 Y CB 0.314 38.826 38.460 0.086 0.000 1.187 264 Y HN 0.344 nan 8.280 nan 0.000 0.539 265 G N 0.356 109.287 108.800 0.219 0.000 2.154 265 G HA2 -0.254 3.707 3.960 0.001 0.000 0.186 265 G HA3 -0.254 3.707 3.960 0.001 0.000 0.186 265 G C 0.679 175.507 174.900 -0.121 0.000 1.000 265 G CA 0.404 45.393 45.100 -0.185 0.000 0.664 265 G HN 0.369 nan 8.290 nan 0.000 0.513 266 N N 0.360 119.096 118.700 0.060 0.000 2.305 266 N HA 0.058 4.799 4.740 0.001 0.000 0.179 266 N C 1.069 176.533 175.510 -0.076 0.000 1.019 266 N CA 0.585 53.597 53.050 -0.064 0.000 0.869 266 N CB -0.020 38.412 38.487 -0.092 0.000 1.000 266 N HN 0.512 nan 8.380 nan 0.000 0.431 267 K N 2.072 122.460 120.400 -0.019 0.000 2.448 267 K HA 0.019 4.340 4.320 0.001 0.000 0.278 267 K C -0.503 176.094 176.600 -0.004 0.000 1.009 267 K CA 0.077 56.360 56.287 -0.007 0.000 0.995 267 K CB 0.450 32.964 32.500 0.022 0.000 0.917 267 K HN 0.126 nan 8.250 nan 0.000 0.481 268 D N 4.076 124.475 120.400 -0.000 0.000 2.389 268 D HA 0.079 4.720 4.640 0.001 0.000 0.247 268 D C -2.253 174.028 176.300 -0.032 0.000 1.128 268 D CA -1.379 52.618 54.000 -0.004 0.000 0.884 268 D CB 0.400 41.203 40.800 0.005 0.000 1.194 268 D HN 0.181 nan 8.370 nan 0.000 0.441 269 P HA -0.084 nan 4.420 nan 0.000 0.263 269 P C 1.221 178.465 177.300 -0.094 0.000 1.175 269 P CA 0.241 63.244 63.100 -0.161 0.000 0.761 269 P CB 0.350 31.895 31.700 -0.257 0.000 0.794 270 T N 1.424 115.935 114.554 -0.073 0.000 2.620 270 T HA -0.341 4.010 4.350 0.001 0.000 0.267 270 T C 1.751 176.427 174.700 -0.041 0.000 1.044 270 T CA 1.659 63.736 62.100 -0.037 0.000 1.161 270 T CB -1.269 67.587 68.868 -0.021 0.000 0.862 270 T HN 0.394 nan 8.240 nan 0.000 0.438 271 A N 2.396 125.181 122.820 -0.058 0.000 1.903 271 A HA 0.056 4.376 4.320 0.001 0.000 0.219 271 A C 2.877 180.436 177.584 -0.041 0.000 1.191 271 A CA 2.825 54.833 52.037 -0.049 0.000 0.638 271 A CB -1.548 17.415 19.000 -0.062 0.000 0.823 271 A HN 0.870 nan 8.150 nan 0.000 0.451 272 A N -0.678 122.113 122.820 -0.049 0.000 1.858 272 A HA -0.093 4.228 4.320 0.001 0.000 0.216 272 A C 2.553 180.125 177.584 -0.020 0.000 1.190 272 A CA 2.424 54.440 52.037 -0.035 0.000 0.617 272 A CB -1.130 17.846 19.000 -0.039 0.000 0.827 272 A HN 0.929 nan 8.150 nan 0.000 0.443 273 S N -0.234 115.454 115.700 -0.019 0.000 2.370 273 S HA -0.233 4.238 4.470 0.001 0.000 0.226 273 S C 2.160 176.756 174.600 -0.007 0.000 1.033 273 S CA 1.512 59.707 58.200 -0.008 0.000 1.011 273 S CB -0.461 62.736 63.200 -0.006 0.000 0.852 273 S HN 0.597 nan 8.310 nan 0.000 0.457 274 R N 1.087 121.581 120.500 -0.010 0.000 2.082 274 R HA -0.048 4.293 4.340 0.001 0.000 0.234 274 R C 2.831 179.127 176.300 -0.007 0.000 1.136 274 R CA 1.384 57.480 56.100 -0.008 0.000 0.935 274 R CB -1.156 29.138 30.300 -0.010 0.000 0.842 274 R HN 0.552 nan 8.270 nan 0.000 0.430 275 A N 1.707 124.521 122.820 -0.010 0.000 1.896 275 A HA -0.291 4.030 4.320 0.001 0.000 0.220 275 A C 2.465 180.047 177.584 -0.003 0.000 1.206 275 A CA 2.375 54.407 52.037 -0.008 0.000 0.647 275 A CB -0.968 18.024 19.000 -0.013 0.000 0.828 275 A HN 0.489 nan 8.150 nan 0.000 0.455 276 A N -1.789 121.030 122.820 -0.002 0.000 1.940 276 A HA -0.023 4.298 4.320 0.001 0.000 0.219 276 A C 2.402 179.987 177.584 0.003 0.000 1.176 276 A CA 2.874 54.913 52.037 0.002 0.000 0.631 276 A CB -1.138 17.865 19.000 0.004 0.000 0.814 276 A HN 0.977 nan 8.150 nan 0.000 0.446 277 Q N 0.001 119.802 119.800 0.002 0.000 2.046 277 Q HA -0.015 4.326 4.340 0.001 0.000 0.200 277 Q C 2.112 178.113 176.000 0.002 0.000 0.975 277 Q CA 1.499 57.303 55.803 0.002 0.000 0.836 277 Q CB -0.946 27.793 28.738 0.002 0.000 0.896 277 Q HN 0.767 nan 8.270 nan 0.000 0.428 278 I N 0.377 120.948 120.570 0.001 0.000 2.118 278 I HA -0.259 3.912 4.170 0.001 0.000 0.241 278 I C 2.630 178.750 176.117 0.003 0.000 1.070 278 I CA 1.454 62.755 61.300 0.002 0.000 1.327 278 I CB -0.297 37.703 38.000 0.001 0.000 1.034 278 I HN 0.412 nan 8.210 nan 0.000 0.405 279 L N 0.856 122.081 121.223 0.004 0.000 2.012 279 L HA -0.276 4.065 4.340 0.001 0.000 0.210 279 L C 2.093 178.967 176.870 0.007 0.000 1.073 279 L CA 2.257 57.101 54.840 0.007 0.000 0.748 279 L CB -1.053 41.010 42.059 0.006 0.000 0.891 279 L HN 0.273 nan 8.230 nan 0.000 0.431 280 D N -0.163 120.241 120.400 0.006 0.000 2.271 280 D HA -0.189 4.452 4.640 0.001 0.000 0.207 280 D C 2.352 178.656 176.300 0.006 0.000 0.983 280 D CA 1.462 55.466 54.000 0.007 0.000 0.878 280 D CB 0.272 41.075 40.800 0.006 0.000 0.920 280 D HN 0.408 nan 8.370 nan 0.000 0.479 281 R N 0.552 121.055 120.500 0.004 0.000 2.057 281 R HA 0.214 4.555 4.340 0.001 0.000 0.229 281 R C 2.429 178.730 176.300 0.002 0.000 1.136 281 R CA 1.711 57.812 56.100 0.002 0.000 0.952 281 R CB -1.429 28.871 30.300 0.001 0.000 0.848 281 R HN 0.239 nan 8.270 nan 0.000 0.430 282 A N 1.177 123.999 122.820 0.004 0.000 1.892 282 A HA -0.033 4.288 4.320 0.001 0.000 0.218 282 A C 2.401 179.991 177.584 0.009 0.000 1.188 282 A CA 1.541 53.581 52.037 0.004 0.000 0.631 282 A CB -0.530 18.476 19.000 0.009 0.000 0.822 282 A HN 0.441 nan 8.150 nan 0.000 0.447 283 L N -1.278 119.953 121.223 0.013 0.000 2.450 283 L HA -0.243 4.098 4.340 0.001 0.000 0.225 283 L C 2.948 179.827 176.870 0.015 0.000 1.145 283 L CA 1.720 56.571 54.840 0.018 0.000 0.801 283 L CB -0.696 41.372 42.059 0.016 0.000 0.924 283 L HN 0.690 nan 8.230 nan 0.000 0.447 284 K N -0.288 120.117 120.400 0.009 0.000 2.240 284 K HA -0.035 4.286 4.320 0.001 0.000 0.202 284 K C 2.051 178.652 176.600 0.002 0.000 1.053 284 K CA 0.961 57.251 56.287 0.006 0.000 0.973 284 K CB -1.082 31.420 32.500 0.003 0.000 0.924 284 K HN 0.411 nan 8.250 nan 0.000 0.477 285 T N 0.042 114.594 114.554 -0.003 0.000 2.643 285 T HA -0.122 4.229 4.350 0.001 0.000 0.264 285 T C 1.994 176.687 174.700 -0.012 0.000 1.045 285 T CA 1.432 63.524 62.100 -0.012 0.000 1.155 285 T CB -0.467 68.389 68.868 -0.019 0.000 0.863 285 T HN 0.241 nan 8.240 nan 0.000 0.420 286 L N 1.174 122.394 121.223 -0.005 0.000 2.043 286 L HA -0.140 4.200 4.340 0.001 0.000 0.212 286 L C 3.244 180.130 176.870 0.027 0.000 1.075 286 L CA 1.764 56.610 54.840 0.010 0.000 0.752 286 L CB -1.122 40.958 42.059 0.035 0.000 0.891 286 L HN 0.540 nan 8.230 nan 0.000 0.432 287 A N -0.284 122.550 122.820 0.024 0.000 1.929 287 A HA -0.285 4.036 4.320 0.001 0.000 0.221 287 A C 1.732 179.332 177.584 0.027 0.000 1.211 287 A CA 2.275 54.329 52.037 0.028 0.000 0.657 287 A CB -0.518 18.493 19.000 0.018 0.000 0.827 287 A HN 0.639 nan 8.150 nan 0.000 0.462 288 E N -1.078 119.129 120.200 0.011 0.000 2.496 288 E HA 0.286 4.637 4.350 0.001 0.000 0.202 288 E C -0.965 175.628 176.600 -0.010 0.000 1.021 288 E CA -0.573 55.830 56.400 0.004 0.000 1.015 288 E CB 0.117 29.815 29.700 -0.002 0.000 1.102 288 E HN 0.349 nan 8.360 nan 0.000 0.452 289 L N 1.763 122.984 121.223 -0.002 0.000 2.452 289 L HA 0.193 4.534 4.340 0.001 0.000 0.267 289 L C -2.142 174.749 176.870 0.036 0.000 1.188 289 L CA -1.754 53.074 54.840 -0.020 0.000 0.821 289 L CB 0.018 42.085 42.059 0.012 0.000 1.102 289 L HN -0.093 nan 8.230 nan 0.000 0.470 290 P HA -0.006 nan 4.420 nan 0.000 0.267 290 P C 0.409 177.829 177.300 0.200 0.000 1.200 290 P CA -0.087 63.082 63.100 0.116 0.000 0.772 290 P CB 0.427 32.219 31.700 0.153 0.000 0.855 291 E N 2.294 122.577 120.200 0.138 0.000 2.108 291 E HA -0.356 3.995 4.350 0.001 0.000 0.203 291 E C 1.593 178.276 176.600 0.138 0.000 1.022 291 E CA 1.753 58.224 56.400 0.119 0.000 0.823 291 E CB -0.130 29.616 29.700 0.076 0.000 0.744 291 E HN 0.584 nan 8.360 nan 0.000 0.456 292 E N -0.839 119.445 120.200 0.141 0.000 2.086 292 E HA -0.256 4.095 4.350 0.001 0.000 0.200 292 E C 1.822 178.452 176.600 0.050 0.000 1.012 292 E CA 1.835 58.266 56.400 0.051 0.000 0.812 292 E CB -0.239 29.445 29.700 -0.026 0.000 0.743 292 E HN 0.513 nan 8.360 nan 0.000 0.453 293 Y N -0.223 120.136 120.300 0.099 0.000 2.269 293 Y HA 0.044 4.595 4.550 0.001 0.000 0.294 293 Y C 2.658 178.744 175.900 0.309 0.000 1.120 293 Y CA 0.861 59.077 58.100 0.194 0.000 1.159 293 Y CB -0.063 38.514 38.460 0.195 0.000 1.024 293 Y HN -0.079 nan 8.280 nan 0.000 0.532 294 R N 0.326 121.048 120.500 0.368 0.000 2.133 294 R HA -0.259 4.082 4.340 0.001 0.000 0.245 294 R C 1.990 178.427 176.300 0.228 0.000 1.137 294 R CA 2.028 58.286 56.100 0.262 0.000 0.947 294 R CB -0.632 29.763 30.300 0.159 0.000 0.865 294 R HN 0.383 nan 8.270 nan 0.000 0.437 295 D N 0.142 120.641 120.400 0.166 0.000 2.092 295 D HA -0.205 4.436 4.640 0.001 0.000 0.193 295 D C 1.765 178.110 176.300 0.075 0.000 0.994 295 D CA 1.220 55.279 54.000 0.097 0.000 0.828 295 D CB -0.119 40.724 40.800 0.071 0.000 0.963 295 D HN 0.113 nan 8.370 nan 0.000 0.450 296 F N 0.266 120.155 119.950 -0.101 0.000 2.154 296 F HA -0.274 4.254 4.527 0.001 0.000 0.301 296 F C 1.833 177.466 175.800 -0.277 0.000 1.087 296 F CA 1.566 59.411 58.000 -0.259 0.000 1.274 296 F CB -0.424 38.298 39.000 -0.462 0.000 1.009 296 F HN 0.024 nan 8.300 nan 0.000 0.485 297 Y N -0.637 119.720 120.300 0.095 0.000 2.476 297 Y HA 0.237 4.788 4.550 0.001 0.000 0.283 297 Y C 2.398 178.274 175.900 -0.040 0.000 1.109 297 Y CA 0.502 58.608 58.100 0.011 0.000 1.246 297 Y CB -1.179 37.357 38.460 0.127 0.000 1.068 297 Y HN 0.096 nan 8.280 nan 0.000 0.552 298 A N 0.853 123.744 122.820 0.118 0.000 1.892 298 A HA -0.264 4.057 4.320 0.001 0.000 0.218 298 A C 2.265 179.833 177.584 -0.026 0.000 1.188 298 A CA 2.074 54.137 52.037 0.044 0.000 0.631 298 A CB -0.583 18.439 19.000 0.037 0.000 0.822 298 A HN 0.421 nan 8.150 nan 0.000 0.447 299 R N -1.149 119.293 120.500 -0.097 0.000 2.096 299 R HA -0.109 4.232 4.340 0.001 0.000 0.235 299 R C 2.523 178.711 176.300 -0.186 0.000 1.127 299 R CA 1.353 57.358 56.100 -0.158 0.000 0.968 299 R CB -0.359 29.806 30.300 -0.226 0.000 0.861 299 R HN 0.581 nan 8.270 nan 0.000 0.440 300 R N 0.999 121.357 120.500 -0.236 0.000 2.081 300 R HA -0.108 4.233 4.340 0.001 0.000 0.235 300 R C 2.133 178.402 176.300 -0.052 0.000 1.131 300 R CA 1.526 57.519 56.100 -0.179 0.000 0.960 300 R CB -0.101 30.114 30.300 -0.142 0.000 0.856 300 R HN 0.184 nan 8.270 nan 0.000 0.436 301 M N -0.055 119.540 119.600 -0.007 0.000 2.066 301 M HA -0.188 4.293 4.480 0.001 0.000 0.259 301 M C 2.348 178.657 176.300 0.014 0.000 1.074 301 M CA 1.738 57.065 55.300 0.045 0.000 1.114 301 M CB -0.376 32.251 32.600 0.045 0.000 1.306 301 M HN -0.021 nan 8.290 nan 0.000 0.411 302 V N 0.889 120.781 119.914 -0.036 0.000 2.277 302 V HA -0.346 3.775 4.120 0.001 0.000 0.253 302 V C 2.889 178.904 176.094 -0.131 0.000 1.067 302 V CA 2.380 64.632 62.300 -0.081 0.000 1.047 302 V CB -1.654 30.127 31.823 -0.071 0.000 0.649 302 V HN 0.654 nan 8.190 nan 0.000 0.447 303 L N -0.774 120.391 121.223 -0.098 0.000 2.093 303 L HA -0.174 4.167 4.340 0.001 0.000 0.208 303 L C 2.543 179.361 176.870 -0.086 0.000 1.085 303 L CA 2.777 57.552 54.840 -0.107 0.000 0.755 303 L CB -1.755 40.252 42.059 -0.087 0.000 0.904 303 L HN 0.653 nan 8.230 nan 0.000 0.435 304 H N -0.532 118.453 119.070 -0.141 0.000 2.293 304 H HA -0.163 4.394 4.556 0.001 0.000 0.300 304 H C 2.381 177.618 175.328 -0.152 0.000 1.082 304 H CA 2.039 58.017 56.048 -0.118 0.000 1.308 304 H CB 0.168 29.883 29.762 -0.078 0.000 1.375 304 H HN 0.550 nan 8.280 nan 0.000 0.495 305 I N 1.091 121.496 120.570 -0.276 0.000 2.151 305 I HA -0.346 3.825 4.170 0.001 0.000 0.243 305 I C 2.666 178.470 176.117 -0.523 0.000 1.080 305 I CA 1.555 62.640 61.300 -0.357 0.000 1.339 305 I CB -0.473 37.385 38.000 -0.236 0.000 1.039 305 I HN 0.416 nan 8.210 nan 0.000 0.409 306 Q N 0.121 119.496 119.800 -0.708 0.000 2.248 306 Q HA -0.264 4.077 4.340 0.001 0.000 0.208 306 Q C 1.372 177.058 176.000 -0.524 0.000 0.984 306 Q CA 1.871 56.981 55.803 -1.154 0.000 0.875 306 Q CB -0.085 28.217 28.738 -0.727 0.000 0.910 306 Q HN 0.566 nan 8.270 nan 0.000 0.433 307 D N -1.122 119.091 120.400 -0.312 0.000 2.394 307 D HA -0.007 4.634 4.640 0.001 0.000 0.226 307 D C 2.013 178.233 176.300 -0.133 0.000 0.990 307 D CA 1.184 55.091 54.000 -0.156 0.000 0.902 307 D CB 0.232 40.980 40.800 -0.087 0.000 1.038 307 D HN 0.143 nan 8.370 nan 0.000 0.499 308 K N 0.292 120.560 120.400 -0.221 0.000 2.243 308 K HA 0.439 4.760 4.320 0.001 0.000 0.201 308 K C 1.479 178.013 176.600 -0.110 0.000 1.051 308 K CA 1.251 57.431 56.287 -0.178 0.000 0.970 308 K CB -0.137 32.190 32.500 -0.289 0.000 0.755 308 K HN 0.189 nan 8.250 nan 0.000 0.465 309 A N -1.697 121.062 122.820 -0.102 0.000 2.624 309 A HA 0.485 4.805 4.320 0.001 0.000 0.287 309 A C 1.143 178.825 177.584 0.163 0.000 1.087 309 A CA -0.303 51.731 52.037 -0.005 0.000 0.964 309 A CB -0.047 18.931 19.000 -0.037 0.000 1.231 309 A HN 0.447 nan 8.150 nan 0.000 0.551 310 Y N 0.581 120.836 120.300 -0.076 0.000 2.441 310 Y HA 0.129 4.680 4.550 0.001 0.000 0.288 310 Y C 1.472 177.338 175.900 -0.057 0.000 1.118 310 Y CA 0.861 58.920 58.100 -0.068 0.000 1.215 310 Y CB 0.449 38.871 38.460 -0.064 0.000 1.118 310 Y HN 0.731 nan 8.280 nan 0.000 0.547 311 S N 0.000 115.761 115.700 0.101 0.000 2.498 311 S HA 0.000 4.471 4.470 0.001 0.000 0.327 311 S CA 0.000 58.221 58.200 0.035 0.000 1.107 311 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517