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 3pfq_1_A DATA FIRST_RESID 101 DATA SEQUENCE KHKFKIHTYS SPTFCDHCGS LLYGLIHQGM KCDTCMMNVH KRCVMNVPSL DATA SEQUENCE CGTDHTERRG RIYIQAHIDR EVLIVVVRDA KNLVPMDPNG LSDPYVKLKL DATA SEQUENCE IPDPKSESKQ KTKTIKSSLN PEWNETFRFQ LKESDKDRRL SVEIWDWDLT DATA SEQUENCE SRNDFMGSLS FGISELQKAG VDGWFKLLSQ EEGEYFNVPV PPXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXLT DFNFLMVLGK DATA SEQUENCE GSFGKVMLSE RKGTDELYAV KILKKDVVIQ DDDVECTMVE KRVLALPGKP DATA SEQUENCE PFLTQLHSCF QTMDRLYFVM EYVNGGDLMY HIQQVGRFKE PHAVFYAAEI DATA SEQUENCE AIGLFFLQSK GIIYRDLKLD NVMLDSEGHI KIADFGMCKE NIWDGVTTKX DATA SEQUENCE FCGTPDYIAP EIIAYQPYGK SVDWWAFGVL LYEMLAGQAP FEGEDEDELF DATA SEQUENCE QSIMEHNVAY PKSMSKEAVA ICKGLMTKHP GKRLGCGPEG ERDIKEHAFF DATA SEQUENCE RYIDWEKLER KEIQPPYKPK ASGRNAENFD RFFTRHPPVL XPPDQEVIRN DATA SEQUENCE IDQSEFEGFX FVNSEFLKP 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 101 K HA 0.000 nan 4.320 nan 0.000 0.191 101 K C 0.000 176.722 176.600 0.204 0.000 0.988 101 K CA 0.000 56.363 56.287 0.126 0.000 0.838 101 K CB 0.000 32.571 32.500 0.118 0.000 1.064 102 H N 3.973 123.114 119.070 0.117 0.000 3.014 102 H HA 0.259 4.816 4.556 0.003 0.000 0.266 102 H C -0.561 174.949 175.328 0.304 0.000 1.455 102 H CA -0.001 56.165 56.048 0.197 0.000 1.402 102 H CB 0.163 30.093 29.762 0.279 0.000 1.626 102 H HN -0.059 nan 8.280 nan 0.000 0.520 103 K N 3.712 124.200 120.400 0.147 0.000 2.350 103 K HA 0.112 4.434 4.320 0.003 0.000 0.279 103 K C -0.417 176.294 176.600 0.186 0.000 1.027 103 K CA 0.089 56.472 56.287 0.160 0.000 0.969 103 K CB 0.614 33.141 32.500 0.044 0.000 0.954 103 K HN 0.278 nan 8.250 nan 0.000 0.474 104 F N 0.984 120.920 119.950 -0.023 0.000 2.594 104 F HA 0.487 5.016 4.527 0.003 0.000 0.335 104 F C 0.033 175.828 175.800 -0.008 0.000 1.058 104 F CA -0.902 57.092 58.000 -0.011 0.000 0.981 104 F CB 1.601 40.610 39.000 0.016 0.000 1.289 104 F HN 0.263 nan 8.300 nan 0.000 0.490 105 K N 1.464 121.951 120.400 0.145 0.000 2.578 105 K HA 0.353 4.674 4.320 0.003 0.000 0.263 105 K C -1.580 175.056 176.600 0.059 0.000 0.973 105 K CA -0.400 55.928 56.287 0.069 0.000 0.909 105 K CB 1.111 33.612 32.500 0.003 0.000 1.326 105 K HN 0.490 nan 8.250 nan 0.000 0.440 106 I N 3.979 124.563 120.570 0.023 0.000 2.752 106 I HA 0.218 4.389 4.170 0.003 0.000 0.289 106 I C -0.635 175.478 176.117 -0.007 0.000 1.197 106 I CA 1.167 62.454 61.300 -0.021 0.000 1.432 106 I CB 0.039 37.942 38.000 -0.161 0.000 1.359 106 I HN 0.701 nan 8.210 nan 0.000 0.571 107 H N 4.156 123.152 119.070 -0.124 0.000 3.064 107 H HA 0.472 5.030 4.556 0.003 0.000 0.352 107 H C -0.683 174.466 175.328 -0.298 0.000 1.260 107 H CA -0.118 55.815 56.048 -0.192 0.000 1.160 107 H CB 1.152 30.777 29.762 -0.228 0.000 1.879 107 H HN 0.707 nan 8.280 nan 0.000 0.544 108 T N 0.396 114.487 114.554 -0.772 0.000 2.852 108 T HA 0.593 4.944 4.350 0.003 0.000 0.281 108 T C -1.005 172.899 174.700 -1.327 0.000 0.993 108 T CA -0.291 61.422 62.100 -0.645 0.000 0.933 108 T CB 0.883 69.726 68.868 -0.042 0.000 1.187 108 T HN 0.406 nan 8.240 nan 0.000 0.559 109 Y N -0.799 119.407 120.300 -0.157 0.000 2.470 109 Y HA 0.424 4.976 4.550 0.003 0.000 0.341 109 Y C 1.311 177.224 175.900 0.022 0.000 1.021 109 Y CA -0.800 57.249 58.100 -0.084 0.000 1.025 109 Y CB 2.265 40.705 38.460 -0.034 0.000 1.266 109 Y HN 0.809 nan 8.280 nan 0.000 0.448 110 S N -0.584 115.228 115.700 0.185 0.000 2.489 110 S HA 0.065 4.537 4.470 0.003 0.000 0.228 110 S C 0.408 175.085 174.600 0.128 0.000 0.995 110 S CA 0.563 58.845 58.200 0.136 0.000 0.934 110 S CB -0.211 63.053 63.200 0.106 0.000 0.771 110 S HN 0.527 nan 8.310 nan 0.000 0.522 111 S N 1.367 117.152 115.700 0.142 0.000 2.568 111 S HA 0.580 5.052 4.470 0.003 0.000 0.293 111 S C -3.232 171.401 174.600 0.054 0.000 1.089 111 S CA -1.819 56.433 58.200 0.087 0.000 0.945 111 S CB 1.500 64.743 63.200 0.071 0.000 1.077 111 S HN 0.091 nan 8.310 nan 0.000 0.485 112 P HA 0.089 nan 4.420 nan 0.000 0.252 112 P C 0.313 177.500 177.300 -0.190 0.000 1.694 112 P CA 0.134 63.181 63.100 -0.088 0.000 1.163 112 P CB -1.149 30.484 31.700 -0.111 0.000 1.934 113 T N -0.254 114.190 114.554 -0.184 0.000 2.913 113 T HA 0.258 4.610 4.350 0.003 0.000 0.297 113 T C 0.668 175.226 174.700 -0.237 0.000 1.029 113 T CA -0.298 61.674 62.100 -0.213 0.000 1.104 113 T CB 0.527 69.148 68.868 -0.412 0.000 0.964 113 T HN -0.040 nan 8.240 nan 0.000 0.532 114 F N 1.153 121.044 119.950 -0.099 0.000 2.280 114 F HA 0.465 4.993 4.527 0.003 0.000 0.185 114 F C 1.514 177.260 175.800 -0.090 0.000 0.742 114 F CA -0.303 57.664 58.000 -0.054 0.000 1.047 114 F CB -0.080 38.895 39.000 -0.042 0.000 2.211 114 F HN 0.854 nan 8.300 nan 0.000 0.712 115 C N 0.313 119.709 119.300 0.160 0.000 2.701 115 C HA 0.365 4.827 4.460 0.003 0.000 0.336 115 C C -0.776 174.218 174.990 0.007 0.000 1.123 115 C CA -0.986 58.021 59.018 -0.019 0.000 1.326 115 C CB 0.089 27.649 27.740 -0.300 0.000 1.833 115 C HN 0.625 nan 8.230 nan 0.000 0.473 116 D N 2.791 123.210 120.400 0.032 0.000 2.652 116 D HA 0.181 4.822 4.640 0.003 0.000 0.247 116 D C 1.043 177.418 176.300 0.124 0.000 1.232 116 D CA 0.859 54.893 54.000 0.057 0.000 0.863 116 D CB -0.193 40.646 40.800 0.066 0.000 1.023 116 D HN 0.725 nan 8.370 nan 0.000 0.474 117 H N -2.294 116.756 119.070 -0.033 0.000 2.423 117 H HA -0.001 4.557 4.556 0.003 0.000 0.162 117 H C 0.722 176.020 175.328 -0.051 0.000 1.008 117 H CA 0.068 56.105 56.048 -0.019 0.000 0.723 117 H CB -0.025 29.752 29.762 0.025 0.000 0.681 117 H HN 0.315 nan 8.280 nan 0.000 0.481 118 C N 0.072 119.379 119.300 0.012 0.000 3.276 118 C HA 0.466 4.928 4.460 0.003 0.000 0.512 118 C C 1.902 176.876 174.990 -0.027 0.000 1.376 118 C CA 1.321 60.325 59.018 -0.024 0.000 2.319 118 C CB -0.179 27.491 27.740 -0.115 0.000 3.330 118 C HN 0.806 nan 8.230 nan 0.000 0.596 119 G N 1.155 109.938 108.800 -0.028 0.000 2.196 119 G HA2 -0.311 3.650 3.960 0.003 0.000 0.268 119 G HA3 -0.311 3.650 3.960 0.003 0.000 0.268 119 G C 0.898 175.963 174.900 0.276 0.000 0.975 119 G CA 1.002 46.167 45.100 0.109 0.000 0.648 119 G HN 0.958 nan 8.290 nan 0.000 0.538 120 S N -0.142 115.649 115.700 0.152 0.000 2.906 120 S HA 0.515 4.986 4.470 0.003 0.000 0.234 120 S C 1.162 175.963 174.600 0.334 0.000 0.973 120 S CA 0.814 59.163 58.200 0.247 0.000 1.036 120 S CB -0.729 62.616 63.200 0.243 0.000 0.798 120 S HN 1.291 nan 8.310 nan 0.000 0.498 121 L N -1.014 120.379 121.223 0.283 0.000 1.587 121 L HA -0.244 4.098 4.340 0.003 0.000 0.352 121 L C -0.900 176.156 176.870 0.310 0.000 1.064 121 L CA 0.404 55.302 54.840 0.097 0.000 1.224 121 L CB -0.032 42.011 42.059 -0.028 0.000 0.539 121 L HN 0.295 nan 8.230 nan 0.000 0.241 122 L N 1.740 123.087 121.223 0.206 0.000 2.384 122 L HA 0.337 4.678 4.340 0.003 0.000 0.261 122 L C -0.994 176.050 176.870 0.290 0.000 1.024 122 L CA -0.612 54.397 54.840 0.281 0.000 0.899 122 L CB 0.743 42.916 42.059 0.191 0.000 1.243 122 L HN 0.248 nan 8.230 nan 0.000 0.449 123 Y N 2.362 122.678 120.300 0.026 0.000 2.815 123 Y HA 0.361 4.913 4.550 0.003 0.000 0.346 123 Y C 1.160 177.068 175.900 0.012 0.000 1.267 123 Y CA 0.235 58.332 58.100 -0.006 0.000 1.604 123 Y CB 0.026 38.467 38.460 -0.031 0.000 1.218 123 Y HN 0.620 nan 8.280 nan 0.000 0.527 124 G N 2.085 110.945 108.800 0.100 0.000 2.337 124 G HA2 0.172 4.134 3.960 0.003 0.000 0.310 124 G HA3 0.172 4.134 3.960 0.003 0.000 0.310 124 G C -0.938 174.008 174.900 0.076 0.000 1.534 124 G CA -0.668 44.481 45.100 0.081 0.000 0.982 124 G HN 0.576 nan 8.290 nan 0.000 0.672 125 L N -0.137 121.125 121.223 0.064 0.000 2.664 125 L HA 0.819 5.160 4.340 0.003 0.000 0.233 125 L C 0.150 177.073 176.870 0.087 0.000 1.113 125 L CA 0.167 55.080 54.840 0.123 0.000 0.896 125 L CB 0.172 42.340 42.059 0.181 0.000 1.163 125 L HN 0.750 nan 8.230 nan 0.000 0.497 126 I N -1.066 119.509 120.570 0.008 0.000 2.785 126 I HA 0.365 4.536 4.170 0.003 0.000 0.293 126 I C -0.860 175.232 176.117 -0.041 0.000 1.446 126 I CA -0.241 61.000 61.300 -0.099 0.000 1.028 126 I CB 1.182 38.955 38.000 -0.378 0.000 1.349 126 I HN 0.256 nan 8.210 nan 0.000 0.438 127 H N 4.797 123.907 119.070 0.067 0.000 2.655 127 H HA -0.206 4.351 4.556 0.003 0.000 0.313 127 H C 1.059 176.452 175.328 0.109 0.000 1.141 127 H CA 1.014 57.089 56.048 0.043 0.000 1.138 127 H CB -1.670 28.098 29.762 0.010 0.000 1.446 127 H HN 0.639 nan 8.280 nan 0.000 0.415 128 Q N -0.044 119.906 119.800 0.251 0.000 2.135 128 Q HA 0.097 4.438 4.340 0.003 0.000 0.204 128 Q C 1.623 177.785 176.000 0.270 0.000 0.981 128 Q CA 1.684 57.643 55.803 0.260 0.000 0.856 128 Q CB 0.537 29.458 28.738 0.306 0.000 0.902 128 Q HN 0.723 nan 8.270 nan 0.000 0.425 129 G N -1.762 107.242 108.800 0.340 0.000 2.660 129 G HA2 0.521 4.482 3.960 0.003 0.000 0.290 129 G HA3 0.521 4.482 3.960 0.003 0.000 0.290 129 G C -1.253 173.823 174.900 0.294 0.000 1.432 129 G CA -0.993 44.300 45.100 0.323 0.000 0.807 129 G HN -0.132 nan 8.290 nan 0.000 0.485 130 M N 1.811 121.573 119.600 0.270 0.000 2.146 130 M HA 0.277 4.759 4.480 0.003 0.000 0.352 130 M C 0.890 177.305 176.300 0.191 0.000 1.343 130 M CA -0.313 55.133 55.300 0.244 0.000 1.115 130 M CB 1.065 33.891 32.600 0.377 0.000 1.657 130 M HN 0.643 nan 8.290 nan 0.000 0.471 131 K N 2.066 122.554 120.400 0.146 0.000 2.822 131 K HA 0.270 4.591 4.320 0.003 0.000 0.237 131 K C -0.643 175.836 176.600 -0.201 0.000 1.128 131 K CA 0.210 56.562 56.287 0.107 0.000 1.317 131 K CB 0.400 32.988 32.500 0.146 0.000 1.759 131 K HN 0.739 nan 8.250 nan 0.000 0.520 132 C N 1.016 120.189 119.300 -0.211 0.000 3.158 132 C HA 0.111 4.573 4.460 0.003 0.000 0.428 132 C C 0.363 175.224 174.990 -0.216 0.000 0.985 132 C CA -1.088 57.701 59.018 -0.382 0.000 1.240 132 C CB 0.592 28.037 27.740 -0.491 0.000 1.615 132 C HN 0.798 nan 8.230 nan 0.000 0.570 133 D N 1.459 121.758 120.400 -0.170 0.000 2.083 133 D HA -0.072 4.570 4.640 0.003 0.000 0.199 133 D C 1.720 177.956 176.300 -0.107 0.000 0.980 133 D CA 1.862 55.798 54.000 -0.107 0.000 0.851 133 D CB -0.364 40.401 40.800 -0.058 0.000 0.997 133 D HN 0.677 nan 8.370 nan 0.000 0.449 134 T N 2.453 116.943 114.554 -0.107 0.000 2.452 134 T HA -0.211 4.140 4.350 0.003 0.000 0.251 134 T C 2.242 176.880 174.700 -0.104 0.000 1.232 134 T CA 2.295 64.341 62.100 -0.090 0.000 1.226 134 T CB -0.992 67.832 68.868 -0.072 0.000 0.864 134 T HN 0.459 nan 8.240 nan 0.000 0.399 135 C N 0.399 119.612 119.300 -0.145 0.000 8.126 135 C HA 0.415 4.877 4.460 0.003 0.000 0.276 135 C C 1.797 176.729 174.990 -0.098 0.000 1.222 135 C CA 1.203 60.157 59.018 -0.107 0.000 2.019 135 C CB -0.726 26.961 27.740 -0.089 0.000 1.781 135 C HN 0.539 nan 8.230 nan 0.000 0.289 136 M N -0.511 119.022 119.600 -0.112 0.000 3.789 136 M HA 0.234 4.715 4.480 0.003 0.000 0.553 136 M C -0.043 176.225 176.300 -0.054 0.000 1.683 136 M CA 0.119 55.379 55.300 -0.068 0.000 0.882 136 M CB -0.828 31.761 32.600 -0.019 0.000 2.218 136 M HN 0.698 nan 8.290 nan 0.000 0.785 137 M N 1.803 121.355 119.600 -0.079 0.000 2.390 137 M HA 0.293 4.775 4.480 0.003 0.000 0.353 137 M C -0.697 175.560 176.300 -0.072 0.000 1.623 137 M CA 0.910 56.187 55.300 -0.039 0.000 1.065 137 M CB -0.080 32.530 32.600 0.016 0.000 2.025 137 M HN 0.138 nan 8.290 nan 0.000 0.461 138 N N 4.428 123.131 118.700 0.005 0.000 2.419 138 N HA 0.503 5.244 4.740 0.003 0.000 0.264 138 N C -1.112 174.430 175.510 0.055 0.000 1.031 138 N CA -0.442 52.642 53.050 0.057 0.000 0.951 138 N CB 2.361 40.907 38.487 0.099 0.000 1.101 138 N HN 0.650 nan 8.380 nan 0.000 0.488 139 V N 1.950 121.924 119.914 0.099 0.000 3.078 139 V HA 0.278 4.399 4.120 0.003 0.000 0.311 139 V C -0.011 176.242 176.094 0.266 0.000 1.138 139 V CA -0.733 61.659 62.300 0.154 0.000 1.007 139 V CB 1.804 33.749 31.823 0.203 0.000 1.045 139 V HN 0.776 nan 8.190 nan 0.000 0.432 140 H N 2.054 121.217 119.070 0.155 0.000 3.077 140 H HA -0.037 4.521 4.556 0.003 0.000 0.361 140 H C 0.795 176.210 175.328 0.146 0.000 1.195 140 H CA 0.976 57.101 56.048 0.130 0.000 1.389 140 H CB 0.791 30.601 29.762 0.079 0.000 1.323 140 H HN 0.595 nan 8.280 nan 0.000 0.606 141 K N 1.101 121.624 120.400 0.206 0.000 2.062 141 K HA -0.115 4.206 4.320 0.003 0.000 0.205 141 K C 2.294 178.941 176.600 0.078 0.000 1.051 141 K CA 1.439 57.802 56.287 0.127 0.000 0.941 141 K CB 0.080 32.615 32.500 0.058 0.000 0.719 141 K HN 0.587 nan 8.250 nan 0.000 0.440 142 R N 0.423 120.954 120.500 0.052 0.000 2.062 142 R HA 0.044 4.385 4.340 0.003 0.000 0.229 142 R C 0.700 177.018 176.300 0.030 0.000 1.128 142 R CA 0.997 57.108 56.100 0.019 0.000 0.960 142 R CB -0.741 29.556 30.300 -0.005 0.000 0.855 142 R HN -0.001 nan 8.270 nan 0.000 0.432 143 C N 3.268 122.624 119.300 0.093 0.000 2.262 143 C HA 0.265 4.727 4.460 0.003 0.000 0.413 143 C C 1.665 176.680 174.990 0.041 0.000 1.019 143 C CA -0.845 58.185 59.018 0.020 0.000 1.320 143 C CB -0.523 27.234 27.740 0.029 0.000 1.657 143 C HN 0.540 nan 8.230 nan 0.000 0.510 144 V N 1.201 121.093 119.914 -0.038 0.000 3.371 144 V HA 0.080 4.201 4.120 0.003 0.000 0.246 144 V C 1.753 177.657 176.094 -0.318 0.000 1.303 144 V CA 0.341 62.557 62.300 -0.139 0.000 1.156 144 V CB -0.431 31.176 31.823 -0.360 0.000 0.929 144 V HN 0.566 nan 8.190 nan 0.000 0.459 145 M N 0.872 120.338 119.600 -0.222 0.000 2.435 145 M HA 0.269 4.750 4.480 0.003 0.000 0.265 145 M C 0.769 177.001 176.300 -0.113 0.000 1.104 145 M CA 1.392 56.587 55.300 -0.175 0.000 1.140 145 M CB -1.728 30.790 32.600 -0.137 0.000 1.372 145 M HN 0.356 nan 8.290 nan 0.000 0.456 146 N N 1.591 120.204 118.700 -0.144 0.000 2.530 146 N HA 0.184 4.926 4.740 0.003 0.000 0.216 146 N C -0.780 174.665 175.510 -0.108 0.000 1.315 146 N CA 0.067 53.033 53.050 -0.140 0.000 0.858 146 N CB -0.047 38.312 38.487 -0.213 0.000 1.138 146 N HN 0.228 nan 8.380 nan 0.000 0.473 147 V N 0.857 120.759 119.914 -0.020 0.000 2.789 147 V HA 0.463 4.584 4.120 0.003 0.000 0.311 147 V C -2.255 173.851 176.094 0.020 0.000 1.073 147 V CA -2.163 60.198 62.300 0.101 0.000 0.921 147 V CB 2.197 34.164 31.823 0.239 0.000 1.009 147 V HN 0.086 nan 8.190 nan 0.000 0.426 148 P HA 0.076 nan 4.420 nan 0.000 0.267 148 P C 0.316 177.458 177.300 -0.263 0.000 1.209 148 P CA 0.319 63.361 63.100 -0.095 0.000 0.763 148 P CB 1.304 32.966 31.700 -0.063 0.000 0.816 149 S N 2.691 118.304 115.700 -0.146 0.000 2.607 149 S HA 0.042 4.513 4.470 0.003 0.000 0.224 149 S C 0.900 175.452 174.600 -0.079 0.000 0.969 149 S CA -0.334 57.802 58.200 -0.108 0.000 0.927 149 S CB -0.780 62.422 63.200 0.004 0.000 0.772 149 S HN 0.367 nan 8.310 nan 0.000 0.533 150 L N 1.358 122.526 121.223 -0.092 0.000 2.597 150 L HA 0.109 4.451 4.340 0.003 0.000 0.271 150 L C 0.956 177.875 176.870 0.082 0.000 1.157 150 L CA -0.503 54.347 54.840 0.016 0.000 0.928 150 L CB 0.251 42.327 42.059 0.028 0.000 1.216 150 L HN 0.408 nan 8.230 nan 0.000 0.481 151 C N 1.623 121.002 119.300 0.133 0.000 3.217 151 C HA 0.340 4.801 4.460 0.003 0.000 0.220 151 C C 1.785 176.773 174.990 -0.003 0.000 2.519 151 C CA 0.483 59.570 59.018 0.115 0.000 1.255 151 C CB 0.210 28.081 27.740 0.218 0.000 1.291 151 C HN 0.840 nan 8.230 nan 0.000 0.714 152 G N 0.812 109.633 108.800 0.036 0.000 3.609 152 G HA2 0.287 4.248 3.960 0.003 0.000 0.280 152 G HA3 0.287 4.248 3.960 0.003 0.000 0.280 152 G C 0.983 175.921 174.900 0.063 0.000 1.155 152 G CA 0.993 46.104 45.100 0.018 0.000 0.876 152 G HN 0.558 nan 8.290 nan 0.000 0.535 153 T N 1.246 115.862 114.554 0.104 0.000 2.614 153 T HA -0.062 4.290 4.350 0.003 0.000 0.263 153 T C 0.848 175.598 174.700 0.084 0.000 1.055 153 T CA 1.783 63.935 62.100 0.087 0.000 1.162 153 T CB -0.130 68.791 68.868 0.088 0.000 0.863 153 T HN 0.639 nan 8.240 nan 0.000 0.414 154 D N -1.167 119.308 120.400 0.124 0.000 4.049 154 D HA 0.151 4.793 4.640 0.003 0.000 0.241 154 D C 0.003 176.375 176.300 0.120 0.000 1.472 154 D CA -0.406 53.651 54.000 0.096 0.000 0.879 154 D CB -1.139 39.690 40.800 0.050 0.000 1.386 154 D HN 0.078 nan 8.370 nan 0.000 0.813 155 H N 0.429 119.506 119.070 0.011 0.000 2.353 155 H HA -0.021 4.537 4.556 0.003 0.000 0.298 155 H C 0.630 175.961 175.328 0.005 0.000 1.103 155 H CA 2.036 58.090 56.048 0.010 0.000 1.293 155 H CB 0.280 30.050 29.762 0.013 0.000 1.372 155 H HN 0.382 nan 8.280 nan 0.000 0.501 156 T N 0.841 115.469 114.554 0.123 0.000 2.770 156 T HA 0.268 4.619 4.350 0.003 0.000 0.297 156 T C -1.093 173.628 174.700 0.035 0.000 0.997 156 T CA -0.637 61.499 62.100 0.060 0.000 0.949 156 T CB 0.274 69.172 68.868 0.050 0.000 0.941 156 T HN 0.375 nan 8.240 nan 0.000 0.457 157 E N 2.938 123.151 120.200 0.022 0.000 7.553 157 E HA -0.144 4.207 4.350 0.003 0.000 0.436 157 E C -0.338 176.272 176.600 0.017 0.000 0.418 157 E CA 0.326 56.736 56.400 0.018 0.000 0.779 157 E CB -0.077 29.629 29.700 0.010 0.000 0.959 157 E HN 0.983 nan 8.360 nan 0.000 0.263 158 R N 2.937 123.446 120.500 0.015 0.000 3.901 158 R HA 0.202 4.543 4.340 0.003 0.000 0.145 158 R C 1.646 177.946 176.300 -0.000 0.000 1.166 158 R CA 0.256 56.361 56.100 0.008 0.000 1.031 158 R CB -0.090 30.213 30.300 0.005 0.000 1.380 158 R HN 0.222 nan 8.270 nan 0.000 0.464 159 R N 0.493 120.990 120.500 -0.006 0.000 2.235 159 R HA 0.189 4.531 4.340 0.003 0.000 0.213 159 R C 0.418 176.715 176.300 -0.005 0.000 1.059 159 R CA 0.840 56.919 56.100 -0.034 0.000 0.997 159 R CB 0.244 30.497 30.300 -0.079 0.000 0.884 159 R HN 0.495 nan 8.270 nan 0.000 0.462 160 G N -0.234 108.583 108.800 0.028 0.000 2.423 160 G HA2 -0.118 3.843 3.960 0.003 0.000 0.684 160 G HA3 -0.118 3.843 3.960 0.003 0.000 0.684 160 G C -1.379 173.591 174.900 0.116 0.000 1.309 160 G CA -1.114 44.022 45.100 0.060 0.000 0.950 160 G HN 0.092 nan 8.290 nan 0.000 0.587 161 R N -0.673 119.923 120.500 0.159 0.000 2.474 161 R HA 0.762 5.103 4.340 0.003 0.000 0.295 161 R C -0.209 176.413 176.300 0.537 0.000 0.980 161 R CA -0.753 55.522 56.100 0.292 0.000 0.934 161 R CB 2.271 32.672 30.300 0.168 0.000 1.101 161 R HN 0.640 nan 8.270 nan 0.000 0.469 162 I N 1.231 122.162 120.570 0.603 0.000 2.785 162 I HA 0.320 4.492 4.170 0.003 0.000 0.302 162 I C -1.535 174.814 176.117 0.387 0.000 1.069 162 I CA -1.156 60.467 61.300 0.537 0.000 1.045 162 I CB 2.056 40.269 38.000 0.355 0.000 1.236 162 I HN 0.530 nan 8.210 nan 0.000 0.429 163 Y N 7.856 128.085 120.300 -0.118 0.000 2.417 163 Y HA 0.541 5.093 4.550 0.003 0.000 0.336 163 Y C -0.965 174.892 175.900 -0.071 0.000 0.961 163 Y CA -0.883 56.957 58.100 -0.434 0.000 1.215 163 Y CB 0.570 38.384 38.460 -1.076 0.000 1.120 163 Y HN 0.251 nan 8.280 nan 0.000 0.499 164 I N 5.179 125.944 120.570 0.324 0.000 2.603 164 I HA 0.349 4.521 4.170 0.003 0.000 0.300 164 I C -0.595 175.654 176.117 0.221 0.000 1.017 164 I CA -0.745 60.690 61.300 0.224 0.000 1.098 164 I CB 2.124 40.165 38.000 0.069 0.000 1.279 164 I HN 0.563 nan 8.210 nan 0.000 0.437 165 Q N 4.032 123.915 119.800 0.137 0.000 3.090 165 Q HA 0.624 4.966 4.340 0.003 0.000 0.241 165 Q C -1.238 174.767 176.000 0.009 0.000 0.958 165 Q CA -0.381 55.497 55.803 0.124 0.000 0.715 165 Q CB 1.542 30.392 28.738 0.186 0.000 1.298 165 Q HN 0.798 nan 8.270 nan 0.000 0.468 166 A N 2.371 125.107 122.820 -0.140 0.000 2.311 166 A HA 0.899 5.221 4.320 0.003 0.000 0.334 166 A C -1.117 176.400 177.584 -0.110 0.000 1.139 166 A CA -0.332 51.568 52.037 -0.228 0.000 0.830 166 A CB 0.667 19.414 19.000 -0.422 0.000 1.234 166 A HN 0.882 nan 8.150 nan 0.000 0.483 167 H N -2.059 116.954 119.070 -0.094 0.000 2.988 167 H HA 0.464 5.022 4.556 0.003 0.000 0.284 167 H C -1.900 173.415 175.328 -0.022 0.000 1.284 167 H CA -0.806 55.205 56.048 -0.061 0.000 1.431 167 H CB -0.423 29.317 29.762 -0.036 0.000 1.954 167 H HN 0.492 nan 8.280 nan 0.000 0.509 168 I N 1.747 122.402 120.570 0.142 0.000 2.385 168 I HA 0.339 4.510 4.170 0.003 0.000 0.294 168 I C -0.491 175.732 176.117 0.176 0.000 0.988 168 I CA -0.298 61.063 61.300 0.102 0.000 1.265 168 I CB 1.396 39.425 38.000 0.050 0.000 1.388 168 I HN 0.579 nan 8.210 nan 0.000 0.480 169 D N 6.411 126.892 120.400 0.135 0.000 2.402 169 D HA 0.267 4.909 4.640 0.003 0.000 0.252 169 D C -0.890 175.450 176.300 0.066 0.000 1.294 169 D CA -0.680 53.389 54.000 0.116 0.000 0.948 169 D CB 0.708 41.602 40.800 0.157 0.000 1.202 169 D HN 0.462 nan 8.370 nan 0.000 0.561 170 R N 3.138 123.667 120.500 0.049 0.000 2.728 170 R HA -0.226 4.115 4.340 0.003 0.000 0.283 170 R C 0.267 176.586 176.300 0.033 0.000 0.956 170 R CA 0.918 57.039 56.100 0.034 0.000 0.785 170 R CB -2.449 27.867 30.300 0.027 0.000 2.035 170 R HN 0.629 nan 8.270 nan 0.000 0.510 171 E N -2.874 117.346 120.200 0.032 0.000 3.253 171 E HA -0.245 4.107 4.350 0.003 0.000 0.284 171 E C -0.648 175.977 176.600 0.041 0.000 0.958 171 E CA 1.255 57.674 56.400 0.031 0.000 0.917 171 E CB -0.836 28.879 29.700 0.025 0.000 1.466 171 E HN 0.415 nan 8.360 nan 0.000 0.455 172 V N 1.572 121.514 119.914 0.046 0.000 2.380 172 V HA 0.288 4.410 4.120 0.003 0.000 0.286 172 V C -0.414 175.711 176.094 0.051 0.000 1.015 172 V CA -0.793 61.538 62.300 0.051 0.000 0.834 172 V CB 1.438 33.282 31.823 0.036 0.000 1.009 172 V HN 0.171 nan 8.190 nan 0.000 0.428 173 L N 7.374 128.650 121.223 0.088 0.000 2.342 173 L HA 0.497 4.838 4.340 0.003 0.000 0.285 173 L C -0.201 176.707 176.870 0.062 0.000 1.095 173 L CA 0.553 55.434 54.840 0.069 0.000 0.843 173 L CB 0.226 42.348 42.059 0.105 0.000 1.201 173 L HN 0.531 nan 8.230 nan 0.000 0.445 174 I N 6.469 126.945 120.570 -0.156 0.000 2.287 174 I HA 0.253 4.424 4.170 0.003 0.000 0.290 174 I C -0.439 175.532 176.117 -0.244 0.000 1.069 174 I CA -0.476 60.688 61.300 -0.227 0.000 1.237 174 I CB 0.836 38.605 38.000 -0.386 0.000 1.418 174 I HN 0.283 nan 8.210 nan 0.000 0.481 175 V N 7.200 127.123 119.914 0.016 0.000 2.532 175 V HA 0.471 4.592 4.120 0.003 0.000 0.295 175 V C 0.018 176.201 176.094 0.147 0.000 1.041 175 V CA -0.669 61.670 62.300 0.065 0.000 0.926 175 V CB 2.190 34.116 31.823 0.171 0.000 0.992 175 V HN 0.364 nan 8.190 nan 0.000 0.457 176 V N 4.536 124.517 119.914 0.111 0.000 2.482 176 V HA 0.348 4.470 4.120 0.003 0.000 0.295 176 V C -0.388 175.796 176.094 0.151 0.000 1.026 176 V CA -0.594 61.785 62.300 0.132 0.000 0.856 176 V CB 1.950 33.814 31.823 0.069 0.000 1.001 176 V HN 0.601 nan 8.190 nan 0.000 0.424 177 V N 5.806 125.841 119.914 0.202 0.000 2.334 177 V HA 0.357 4.479 4.120 0.003 0.000 0.267 177 V C 1.135 177.373 176.094 0.240 0.000 1.040 177 V CA -0.119 62.293 62.300 0.185 0.000 0.866 177 V CB 0.759 32.639 31.823 0.094 0.000 1.019 177 V HN 0.870 nan 8.190 nan 0.000 0.468 178 R N 2.886 123.492 120.500 0.176 0.000 2.056 178 R HA 0.070 4.412 4.340 0.003 0.000 0.220 178 R C 0.464 176.914 176.300 0.251 0.000 1.187 178 R CA 1.617 57.764 56.100 0.078 0.000 0.932 178 R CB 0.289 30.421 30.300 -0.281 0.000 0.821 178 R HN 0.941 nan 8.270 nan 0.000 0.449 179 D N -1.982 118.562 120.400 0.241 0.000 2.825 179 D HA 0.465 5.107 4.640 0.003 0.000 0.327 179 D C -1.596 174.965 176.300 0.435 0.000 1.277 179 D CA -0.675 53.495 54.000 0.284 0.000 0.950 179 D CB 1.194 42.081 40.800 0.145 0.000 1.438 179 D HN 0.297 nan 8.370 nan 0.000 0.526 180 A N -0.753 122.289 122.820 0.370 0.000 2.566 180 A HA 0.733 5.055 4.320 0.003 0.000 0.292 180 A C -1.198 176.600 177.584 0.357 0.000 1.112 180 A CA -0.789 51.528 52.037 0.467 0.000 0.707 180 A CB 1.914 21.165 19.000 0.418 0.000 1.302 180 A HN 0.451 nan 8.150 nan 0.000 0.409 181 K N 0.837 121.421 120.400 0.307 0.000 2.508 181 K HA 0.418 4.740 4.320 0.003 0.000 0.260 181 K C -0.940 175.698 176.600 0.064 0.000 0.949 181 K CA -1.063 55.298 56.287 0.122 0.000 0.834 181 K CB 1.550 34.035 32.500 -0.023 0.000 1.365 181 K HN 0.703 nan 8.250 nan 0.000 0.437 182 N N 1.157 119.871 118.700 0.024 0.000 2.714 182 N HA -0.220 4.522 4.740 0.003 0.000 0.252 182 N C -0.689 174.836 175.510 0.026 0.000 1.014 182 N CA 0.527 53.584 53.050 0.011 0.000 0.735 182 N CB -0.987 37.494 38.487 -0.010 0.000 0.924 182 N HN 0.372 nan 8.380 nan 0.000 0.540 183 L N 0.455 121.701 121.223 0.038 0.000 2.439 183 L HA 0.150 4.492 4.340 0.003 0.000 0.269 183 L C 0.831 177.707 176.870 0.011 0.000 1.179 183 L CA -0.346 54.515 54.840 0.035 0.000 0.828 183 L CB 1.062 43.154 42.059 0.055 0.000 1.106 183 L HN 0.158 nan 8.230 nan 0.000 0.467 184 V N 2.800 122.708 119.914 -0.011 0.000 2.555 184 V HA 0.367 4.488 4.120 0.003 0.000 0.286 184 V C -2.136 173.951 176.094 -0.011 0.000 1.044 184 V CA -1.644 60.645 62.300 -0.019 0.000 1.026 184 V CB 0.257 32.053 31.823 -0.045 0.000 0.981 184 V HN 0.731 nan 8.190 nan 0.000 0.480 185 P HA 0.199 nan 4.420 nan 0.000 0.271 185 P C -0.457 176.846 177.300 0.005 0.000 1.220 185 P CA -0.149 62.956 63.100 0.008 0.000 0.768 185 P CB 1.247 32.952 31.700 0.009 0.000 0.848 186 M N 1.746 121.356 119.600 0.016 0.000 2.504 186 M HA 0.281 4.763 4.480 0.003 0.000 0.370 186 M C -0.877 175.438 176.300 0.024 0.000 1.110 186 M CA 0.244 55.555 55.300 0.018 0.000 0.938 186 M CB 0.186 32.799 32.600 0.022 0.000 1.460 186 M HN 0.187 nan 8.290 nan 0.000 0.535 187 D N -1.636 118.777 120.400 0.022 0.000 2.570 187 D HA 0.366 5.008 4.640 0.003 0.000 0.244 187 D C -2.176 174.130 176.300 0.011 0.000 1.178 187 D CA -1.122 52.887 54.000 0.015 0.000 0.881 187 D CB 1.569 42.381 40.800 0.020 0.000 1.453 187 D HN -0.242 nan 8.370 nan 0.000 0.447 188 P HA -0.137 nan 4.420 nan 0.000 0.216 188 P C 0.748 178.053 177.300 0.007 0.000 1.154 188 P CA 1.157 64.259 63.100 0.004 0.000 0.865 188 P CB -0.004 31.695 31.700 -0.001 0.000 0.789 189 N N -0.941 117.765 118.700 0.010 0.000 2.617 189 N HA -0.043 4.698 4.740 0.003 0.000 0.198 189 N C 1.098 176.617 175.510 0.015 0.000 1.317 189 N CA 0.745 53.803 53.050 0.013 0.000 0.892 189 N CB -0.856 37.642 38.487 0.019 0.000 1.041 189 N HN 0.120 nan 8.380 nan 0.000 0.450 190 G N 0.117 108.924 108.800 0.013 0.000 2.200 190 G HA2 -0.309 3.653 3.960 0.003 0.000 0.268 190 G HA3 -0.309 3.653 3.960 0.003 0.000 0.268 190 G C 0.151 175.061 174.900 0.016 0.000 0.986 190 G CA 1.117 46.224 45.100 0.012 0.000 0.677 190 G HN 0.415 nan 8.290 nan 0.000 0.532 191 L N -1.300 119.936 121.223 0.022 0.000 2.867 191 L HA 0.893 5.235 4.340 0.003 0.000 0.235 191 L C 0.807 177.702 176.870 0.041 0.000 2.007 191 L CA -0.276 54.582 54.840 0.029 0.000 2.313 191 L CB 1.313 43.392 42.059 0.033 0.000 2.475 191 L HN 0.642 nan 8.230 nan 0.000 0.585 192 S N -1.974 113.762 115.700 0.060 0.000 2.633 192 S HA 0.314 4.786 4.470 0.003 0.000 0.271 192 S C -2.153 172.529 174.600 0.137 0.000 1.112 192 S CA -1.003 57.251 58.200 0.090 0.000 0.828 192 S CB 1.454 64.703 63.200 0.082 0.000 1.086 192 S HN 0.451 nan 8.310 nan 0.000 0.461 193 D N 2.491 123.015 120.400 0.207 0.000 2.514 193 D HA 0.413 5.055 4.640 0.003 0.000 0.267 193 D C -2.382 174.166 176.300 0.413 0.000 1.165 193 D CA -1.065 53.118 54.000 0.305 0.000 0.958 193 D CB 0.979 42.025 40.800 0.410 0.000 0.992 193 D HN 0.343 nan 8.370 nan 0.000 0.506 194 P HA 0.120 nan 4.420 nan 0.000 0.272 194 P C -0.842 176.895 177.300 0.728 0.000 1.230 194 P CA -0.324 63.053 63.100 0.463 0.000 0.788 194 P CB 0.485 32.413 31.700 0.380 0.000 0.949 195 Y N -1.567 119.075 120.300 0.571 0.000 2.273 195 Y HA 0.369 4.921 4.550 0.003 0.000 0.316 195 Y C -1.338 174.662 175.900 0.167 0.000 1.294 195 Y CA -1.260 57.115 58.100 0.458 0.000 1.198 195 Y CB -0.417 38.235 38.460 0.319 0.000 1.299 195 Y HN 0.113 nan 8.280 nan 0.000 0.413 196 V N 3.403 123.138 119.914 -0.299 0.000 3.319 196 V HA 0.391 4.513 4.120 0.003 0.000 0.303 196 V C -0.071 175.915 176.094 -0.179 0.000 1.094 196 V CA -0.617 61.470 62.300 -0.356 0.000 1.106 196 V CB 1.509 32.953 31.823 -0.631 0.000 1.099 196 V HN 0.783 nan 8.190 nan 0.000 0.476 197 K N 1.560 121.874 120.400 -0.143 0.000 2.652 197 K HA 0.527 4.849 4.320 0.003 0.000 0.249 197 K C -2.031 174.479 176.600 -0.151 0.000 0.986 197 K CA -0.609 55.606 56.287 -0.120 0.000 0.867 197 K CB 1.133 33.557 32.500 -0.126 0.000 1.201 197 K HN 0.443 nan 8.250 nan 0.000 0.450 198 L N 4.212 125.285 121.223 -0.251 0.000 2.322 198 L HA 0.586 4.927 4.340 0.003 0.000 0.279 198 L C -0.704 176.090 176.870 -0.127 0.000 1.036 198 L CA 0.005 54.704 54.840 -0.235 0.000 0.807 198 L CB 1.378 43.214 42.059 -0.371 0.000 1.226 198 L HN 0.668 nan 8.230 nan 0.000 0.433 199 K N 2.101 122.385 120.400 -0.192 0.000 2.610 199 K HA 0.582 4.904 4.320 0.003 0.000 0.278 199 K C -1.847 174.576 176.600 -0.295 0.000 0.964 199 K CA -0.785 55.388 56.287 -0.190 0.000 0.859 199 K CB 0.948 33.386 32.500 -0.105 0.000 1.434 199 K HN 0.325 nan 8.250 nan 0.000 0.410 200 L N 3.343 124.383 121.223 -0.305 0.000 2.264 200 L HA 0.482 4.824 4.340 0.003 0.000 0.289 200 L C -0.102 176.659 176.870 -0.181 0.000 1.044 200 L CA -1.050 53.620 54.840 -0.283 0.000 0.807 200 L CB 0.478 42.361 42.059 -0.293 0.000 1.192 200 L HN 0.698 nan 8.230 nan 0.000 0.425 201 I N 2.465 122.926 120.570 -0.182 0.000 2.577 201 I HA 0.619 4.790 4.170 0.003 0.000 0.305 201 I C -2.453 173.585 176.117 -0.131 0.000 0.986 201 I CA -2.489 58.719 61.300 -0.154 0.000 1.189 201 I CB 1.079 38.962 38.000 -0.195 0.000 1.355 201 I HN 0.291 nan 8.210 nan 0.000 0.476 202 P HA 0.125 nan 4.420 nan 0.000 0.281 202 P C -1.211 176.049 177.300 -0.065 0.000 1.252 202 P CA 0.091 63.145 63.100 -0.077 0.000 0.778 202 P CB 0.958 32.630 31.700 -0.046 0.000 0.895 203 D N 4.667 125.029 120.400 -0.064 0.000 2.392 203 D HA 0.181 4.823 4.640 0.003 0.000 0.228 203 D C -0.870 175.409 176.300 -0.035 0.000 1.074 203 D CA -2.051 51.919 54.000 -0.051 0.000 0.838 203 D CB 1.304 42.070 40.800 -0.057 0.000 1.067 203 D HN 0.244 nan 8.370 nan 0.000 0.511 204 P HA -0.071 nan 4.420 nan 0.000 0.210 204 P C 0.689 177.979 177.300 -0.017 0.000 1.191 204 P CA 0.787 63.876 63.100 -0.019 0.000 0.917 204 P CB 0.599 32.290 31.700 -0.015 0.000 0.778 205 K N -0.356 120.035 120.400 -0.015 0.000 2.404 205 K HA 0.107 4.429 4.320 0.003 0.000 0.194 205 K C 0.656 177.248 176.600 -0.015 0.000 1.023 205 K CA 0.150 56.430 56.287 -0.012 0.000 1.094 205 K CB -0.180 32.315 32.500 -0.009 0.000 0.841 205 K HN 0.107 nan 8.250 nan 0.000 0.523 206 S N 1.663 117.351 115.700 -0.019 0.000 3.711 206 S HA -0.159 4.313 4.470 0.003 0.000 0.374 206 S C 0.317 174.909 174.600 -0.012 0.000 0.969 206 S CA 0.826 59.013 58.200 -0.022 0.000 1.198 206 S CB -1.109 62.075 63.200 -0.027 0.000 0.903 206 S HN 0.503 nan 8.310 nan 0.000 0.493 207 E N 0.655 120.852 120.200 -0.004 0.000 2.447 207 E HA 0.120 4.472 4.350 0.003 0.000 0.195 207 E C 1.727 178.342 176.600 0.026 0.000 1.028 207 E CA 0.659 57.063 56.400 0.007 0.000 0.876 207 E CB 0.170 29.873 29.700 0.006 0.000 0.885 207 E HN 0.663 nan 8.360 nan 0.000 0.500 208 S N 0.281 116.000 115.700 0.033 0.000 2.597 208 S HA 0.115 4.587 4.470 0.003 0.000 0.224 208 S C 0.754 175.423 174.600 0.114 0.000 0.955 208 S CA -0.560 57.694 58.200 0.090 0.000 0.933 208 S CB -0.066 63.176 63.200 0.069 0.000 0.788 208 S HN 0.005 nan 8.310 nan 0.000 0.488 209 K N 1.189 121.618 120.400 0.047 0.000 2.455 209 K HA 0.031 4.353 4.320 0.003 0.000 0.269 209 K C -0.366 176.269 176.600 0.059 0.000 0.972 209 K CA 0.446 56.749 56.287 0.027 0.000 0.938 209 K CB 0.164 32.659 32.500 -0.008 0.000 0.931 209 K HN 0.526 nan 8.250 nan 0.000 0.507 210 Q N 1.700 121.517 119.800 0.028 0.000 3.041 210 Q HA 0.054 4.396 4.340 0.003 0.000 0.198 210 Q C -1.909 174.066 176.000 -0.041 0.000 0.905 210 Q CA -0.568 55.258 55.803 0.039 0.000 1.255 210 Q CB 0.616 29.393 28.738 0.065 0.000 1.668 210 Q HN 0.676 nan 8.270 nan 0.000 0.609 211 K N 0.489 120.931 120.400 0.070 0.000 2.306 211 K HA 0.765 5.087 4.320 0.003 0.000 0.236 211 K C -0.175 176.589 176.600 0.274 0.000 1.013 211 K CA -0.445 55.897 56.287 0.091 0.000 0.857 211 K CB 1.993 34.580 32.500 0.145 0.000 1.214 211 K HN 0.493 nan 8.250 nan 0.000 0.449 212 T N -1.547 113.152 114.554 0.243 0.000 2.888 212 T HA 0.332 4.684 4.350 0.003 0.000 0.283 212 T C 0.157 174.984 174.700 0.211 0.000 1.013 212 T CA -0.757 61.491 62.100 0.248 0.000 0.938 212 T CB 0.729 69.576 68.868 -0.034 0.000 1.298 212 T HN 0.530 nan 8.240 nan 0.000 0.580 213 K N 0.231 120.797 120.400 0.276 0.000 2.117 213 K HA 0.442 4.764 4.320 0.003 0.000 0.240 213 K C -0.336 176.478 176.600 0.357 0.000 1.031 213 K CA -0.542 55.876 56.287 0.218 0.000 0.909 213 K CB 0.439 33.043 32.500 0.173 0.000 1.097 213 K HN 0.621 nan 8.250 nan 0.000 0.492 214 T N 1.633 116.281 114.554 0.157 0.000 2.770 214 T HA 0.357 4.708 4.350 0.003 0.000 0.283 214 T C -0.243 174.543 174.700 0.143 0.000 0.988 214 T CA -0.696 61.532 62.100 0.213 0.000 0.957 214 T CB 0.373 69.230 68.868 -0.020 0.000 0.930 214 T HN 0.217 nan 8.240 nan 0.000 0.443 215 I N 3.902 124.570 120.570 0.163 0.000 2.322 215 I HA 0.188 4.360 4.170 0.003 0.000 0.292 215 I C 0.715 176.895 176.117 0.105 0.000 1.060 215 I CA -0.591 60.737 61.300 0.047 0.000 1.309 215 I CB 0.265 38.204 38.000 -0.101 0.000 1.415 215 I HN 0.206 nan 8.210 nan 0.000 0.492 216 K N 4.891 125.353 120.400 0.104 0.000 2.447 216 K HA 0.109 4.431 4.320 0.003 0.000 0.281 216 K C 0.320 176.981 176.600 0.102 0.000 1.031 216 K CA 0.164 56.539 56.287 0.146 0.000 1.019 216 K CB 0.167 32.745 32.500 0.130 0.000 0.918 216 K HN 0.683 nan 8.250 nan 0.000 0.476 217 S N 1.310 117.080 115.700 0.116 0.000 3.583 217 S HA -0.175 4.297 4.470 0.003 0.000 0.398 217 S C -0.166 174.462 174.600 0.047 0.000 0.769 217 S CA 0.877 59.123 58.200 0.077 0.000 1.331 217 S CB -0.584 62.652 63.200 0.061 0.000 1.457 217 S HN 0.704 nan 8.310 nan 0.000 0.608 218 S N 2.113 117.839 115.700 0.043 0.000 2.602 218 S HA 0.363 4.834 4.470 0.003 0.000 0.301 218 S C -0.115 174.494 174.600 0.015 0.000 1.091 218 S CA -0.842 57.366 58.200 0.012 0.000 0.895 218 S CB 0.604 63.791 63.200 -0.022 0.000 1.090 218 S HN 0.546 nan 8.310 nan 0.000 0.449 219 L N 3.562 124.791 121.223 0.011 0.000 2.667 219 L HA 0.443 4.785 4.340 0.003 0.000 0.232 219 L C 0.237 177.116 176.870 0.015 0.000 1.138 219 L CA -0.009 54.843 54.840 0.019 0.000 0.921 219 L CB -0.105 41.965 42.059 0.018 0.000 1.180 219 L HN 0.495 nan 8.230 nan 0.000 0.487 220 N N 0.745 119.438 118.700 -0.012 0.000 2.673 220 N HA 0.209 4.951 4.740 0.003 0.000 0.265 220 N C -2.572 172.880 175.510 -0.095 0.000 1.709 220 N CA -0.571 52.472 53.050 -0.012 0.000 0.792 220 N CB 1.256 39.748 38.487 0.009 0.000 1.286 220 N HN 0.031 nan 8.380 nan 0.000 0.506 221 P HA 0.112 nan 4.420 nan 0.000 0.272 221 P C -0.481 176.483 177.300 -0.558 0.000 1.240 221 P CA 0.191 62.992 63.100 -0.498 0.000 0.791 221 P CB 1.545 32.744 31.700 -0.835 0.000 0.978 222 E N 0.760 120.618 120.200 -0.570 0.000 2.768 222 E HA 0.112 4.464 4.350 0.003 0.000 0.290 222 E C 0.304 176.772 176.600 -0.221 0.000 1.100 222 E CA -0.455 55.768 56.400 -0.296 0.000 0.768 222 E CB 0.300 29.929 29.700 -0.118 0.000 1.501 222 E HN 0.424 nan 8.360 nan 0.000 0.384 223 W N 2.380 123.718 121.300 0.063 0.000 2.418 223 W HA -0.005 4.657 4.660 0.003 0.000 0.319 223 W C 0.906 177.434 176.519 0.015 0.000 1.183 223 W CA 0.271 57.649 57.345 0.055 0.000 1.327 223 W CB -0.299 29.222 29.460 0.102 0.000 1.163 223 W HN 0.563 nan 8.180 nan 0.000 0.479 224 N N 1.026 119.896 118.700 0.284 0.000 2.754 224 N HA -0.167 4.574 4.740 0.003 0.000 0.248 224 N C -0.955 174.597 175.510 0.069 0.000 1.093 224 N CA 1.091 54.210 53.050 0.116 0.000 0.699 224 N CB -1.421 37.093 38.487 0.045 0.000 1.016 224 N HN 0.390 nan 8.380 nan 0.000 0.552 225 E N 0.153 120.410 120.200 0.094 0.000 2.175 225 E HA 0.330 4.682 4.350 0.003 0.000 0.278 225 E C -0.188 176.278 176.600 -0.223 0.000 0.969 225 E CA -0.313 56.025 56.400 -0.104 0.000 0.796 225 E CB 1.123 30.742 29.700 -0.135 0.000 1.104 225 E HN 0.023 nan 8.360 nan 0.000 0.395 226 T N 2.755 117.109 114.554 -0.333 0.000 2.907 226 T HA 0.479 4.831 4.350 0.003 0.000 0.284 226 T C -0.630 173.740 174.700 -0.550 0.000 1.004 226 T CA -0.370 61.571 62.100 -0.266 0.000 1.063 226 T CB 0.385 69.165 68.868 -0.146 0.000 0.992 226 T HN 0.205 nan 8.240 nan 0.000 0.483 227 F N 0.915 120.808 119.950 -0.095 0.000 2.593 227 F HA 0.682 5.211 4.527 0.003 0.000 0.320 227 F C 0.601 176.261 175.800 -0.234 0.000 1.060 227 F CA -1.207 56.678 58.000 -0.191 0.000 0.940 227 F CB 1.933 40.840 39.000 -0.154 0.000 1.268 227 F HN 0.167 nan 8.300 nan 0.000 0.475 228 R N 1.384 121.744 120.500 -0.234 0.000 2.564 228 R HA 0.555 4.897 4.340 0.003 0.000 0.284 228 R C -2.089 173.931 176.300 -0.466 0.000 1.031 228 R CA -0.790 55.177 56.100 -0.222 0.000 0.904 228 R CB 2.262 32.480 30.300 -0.138 0.000 1.199 228 R HN 0.472 nan 8.270 nan 0.000 0.443 229 F N 0.913 120.863 119.950 -0.000 0.000 2.529 229 F HA 0.234 4.763 4.527 0.003 0.000 0.320 229 F C 0.453 176.245 175.800 -0.014 0.000 1.118 229 F CA -0.877 57.118 58.000 -0.008 0.000 0.915 229 F CB 2.262 41.247 39.000 -0.025 0.000 1.161 229 F HN 0.340 nan 8.300 nan 0.000 0.445 230 Q N 4.097 123.988 119.800 0.151 0.000 2.664 230 Q HA 0.330 4.671 4.340 0.003 0.000 0.223 230 Q C -0.872 175.180 176.000 0.086 0.000 1.298 230 Q CA -0.052 55.802 55.803 0.085 0.000 0.965 230 Q CB -0.095 28.672 28.738 0.049 0.000 1.510 230 Q HN 0.617 nan 8.270 nan 0.000 0.567 231 L N 3.140 124.411 121.223 0.079 0.000 2.628 231 L HA -0.030 4.312 4.340 0.003 0.000 0.274 231 L C 0.801 177.688 176.870 0.028 0.000 1.209 231 L CA 0.617 55.484 54.840 0.044 0.000 0.930 231 L CB 0.066 42.143 42.059 0.029 0.000 1.183 231 L HN 0.577 nan 8.230 nan 0.000 0.492 232 K N 2.271 122.682 120.400 0.018 0.000 2.651 232 K HA 0.176 4.497 4.320 0.003 0.000 0.283 232 K C 0.840 177.443 176.600 0.005 0.000 1.018 232 K CA -0.757 55.538 56.287 0.012 0.000 1.127 232 K CB 0.873 33.379 32.500 0.011 0.000 1.501 232 K HN 0.456 nan 8.250 nan 0.000 0.608 233 E N 0.492 120.694 120.200 0.003 0.000 2.014 233 E HA -0.102 4.249 4.350 0.003 0.000 0.190 233 E C 1.718 178.315 176.600 -0.005 0.000 0.980 233 E CA 1.617 58.017 56.400 -0.000 0.000 0.807 233 E CB -0.458 29.242 29.700 0.000 0.000 0.770 233 E HN 0.634 nan 8.360 nan 0.000 0.451 234 S N 0.905 116.601 115.700 -0.007 0.000 2.584 234 S HA -0.095 4.377 4.470 0.003 0.000 0.240 234 S C 1.003 175.591 174.600 -0.020 0.000 0.975 234 S CA 0.821 59.014 58.200 -0.012 0.000 0.949 234 S CB -0.074 63.119 63.200 -0.012 0.000 0.761 234 S HN 0.062 nan 8.310 nan 0.000 0.536 235 D N 1.373 121.761 120.400 -0.019 0.000 2.333 235 D HA 0.107 4.749 4.640 0.003 0.000 0.208 235 D C 1.647 177.927 176.300 -0.033 0.000 0.984 235 D CA 0.460 54.441 54.000 -0.033 0.000 0.873 235 D CB -0.098 40.685 40.800 -0.028 0.000 0.935 235 D HN 0.463 nan 8.370 nan 0.000 0.521 236 K N 0.537 120.925 120.400 -0.019 0.000 2.209 236 K HA -0.069 4.252 4.320 0.003 0.000 0.204 236 K C 0.143 176.733 176.600 -0.018 0.000 1.048 236 K CA 0.858 57.136 56.287 -0.015 0.000 0.940 236 K CB 0.305 32.801 32.500 -0.006 0.000 0.729 236 K HN 0.050 nan 8.250 nan 0.000 0.451 237 D N 0.766 121.154 120.400 -0.021 0.000 3.163 237 D HA 0.123 4.764 4.640 0.003 0.000 0.284 237 D C -0.147 176.133 176.300 -0.035 0.000 1.368 237 D CA 0.092 54.079 54.000 -0.021 0.000 0.895 237 D CB 0.543 41.335 40.800 -0.014 0.000 1.061 237 D HN 0.094 nan 8.370 nan 0.000 0.496 238 R N -0.078 120.391 120.500 -0.050 0.000 2.947 238 R HA 0.621 4.963 4.340 0.003 0.000 0.253 238 R C -0.081 176.161 176.300 -0.097 0.000 1.208 238 R CA -0.783 55.270 56.100 -0.078 0.000 1.012 238 R CB 2.168 32.413 30.300 -0.092 0.000 1.267 238 R HN -0.067 nan 8.270 nan 0.000 0.473 239 R N 0.340 120.756 120.500 -0.139 0.000 2.837 239 R HA 0.432 4.774 4.340 0.003 0.000 0.271 239 R C -1.329 174.857 176.300 -0.191 0.000 0.993 239 R CA -1.119 54.887 56.100 -0.157 0.000 0.931 239 R CB 1.546 31.715 30.300 -0.218 0.000 1.206 239 R HN 0.246 nan 8.270 nan 0.000 0.474 240 L N 1.334 122.462 121.223 -0.158 0.000 2.283 240 L HA 0.302 4.644 4.340 0.003 0.000 0.281 240 L C -0.318 176.449 176.870 -0.171 0.000 1.033 240 L CA 0.077 54.804 54.840 -0.189 0.000 0.848 240 L CB 1.389 43.379 42.059 -0.114 0.000 1.226 240 L HN 0.621 nan 8.230 nan 0.000 0.429 241 S N 4.401 119.978 115.700 -0.205 0.000 2.505 241 S HA 0.530 5.002 4.470 0.003 0.000 0.276 241 S C -0.346 174.176 174.600 -0.131 0.000 1.274 241 S CA -0.472 57.626 58.200 -0.170 0.000 1.053 241 S CB 0.556 63.667 63.200 -0.150 0.000 0.919 241 S HN 0.491 nan 8.310 nan 0.000 0.490 242 V N 6.237 126.090 119.914 -0.103 0.000 2.383 242 V HA 0.363 4.485 4.120 0.003 0.000 0.264 242 V C -0.460 175.625 176.094 -0.016 0.000 1.001 242 V CA -0.617 61.634 62.300 -0.081 0.000 0.828 242 V CB 0.649 32.425 31.823 -0.077 0.000 1.069 242 V HN 0.916 nan 8.190 nan 0.000 0.451 243 E N 3.776 124.025 120.200 0.082 0.000 2.204 243 E HA 0.675 5.026 4.350 0.003 0.000 0.276 243 E C -0.922 175.780 176.600 0.170 0.000 0.974 243 E CA -0.747 55.782 56.400 0.214 0.000 0.815 243 E CB 2.784 32.806 29.700 0.537 0.000 1.119 243 E HN 0.473 nan 8.360 nan 0.000 0.393 244 I N 2.054 122.603 120.570 -0.034 0.000 2.412 244 I HA 0.374 4.545 4.170 0.003 0.000 0.296 244 I C -0.804 175.187 176.117 -0.210 0.000 0.987 244 I CA -0.603 60.660 61.300 -0.062 0.000 1.180 244 I CB 0.679 38.659 38.000 -0.033 0.000 1.340 244 I HN 0.407 nan 8.210 nan 0.000 0.455 245 W N 3.146 124.191 121.300 -0.426 0.000 2.929 245 W HA 0.398 5.060 4.660 0.003 0.000 0.345 245 W C -0.728 175.750 176.519 -0.068 0.000 1.151 245 W CA -0.620 56.531 57.345 -0.323 0.000 1.111 245 W CB 0.754 29.952 29.460 -0.437 0.000 1.449 245 W HN 0.275 nan 8.180 nan 0.000 0.572 246 D N 0.373 121.000 120.400 0.377 0.000 2.349 246 D HA 0.159 4.801 4.640 0.003 0.000 0.232 246 D C -1.212 175.418 176.300 0.550 0.000 1.071 246 D CA -0.559 53.681 54.000 0.401 0.000 0.832 246 D CB 0.669 41.596 40.800 0.212 0.000 1.086 246 D HN 0.329 nan 8.370 nan 0.000 0.504 247 W N 5.771 127.336 121.300 0.443 0.000 2.585 247 W HA 0.257 4.919 4.660 0.003 0.000 0.337 247 W C -0.799 175.820 176.519 0.167 0.000 1.226 247 W CA -0.670 56.847 57.345 0.287 0.000 1.463 247 W CB 0.156 29.684 29.460 0.113 0.000 1.458 247 W HN 0.278 nan 8.180 nan 0.000 0.458 248 D N 5.421 125.614 120.400 -0.345 0.000 2.264 248 D HA 0.006 4.648 4.640 0.003 0.000 0.250 248 D C 0.674 176.520 176.300 -0.757 0.000 1.113 248 D CA -0.233 53.477 54.000 -0.483 0.000 0.871 248 D CB 2.193 42.901 40.800 -0.154 0.000 1.167 248 D HN 0.463 nan 8.370 nan 0.000 0.447 249 L N 2.425 123.190 121.223 -0.762 0.000 2.416 249 L HA 0.013 4.354 4.340 0.003 0.000 0.216 249 L C 1.318 178.057 176.870 -0.219 0.000 1.098 249 L CA 1.095 55.620 54.840 -0.527 0.000 0.840 249 L CB 0.164 41.929 42.059 -0.490 0.000 0.981 249 L HN 0.440 nan 8.230 nan 0.000 0.462 250 T N -2.753 111.687 114.554 -0.189 0.000 3.448 250 T HA 0.643 4.994 4.350 0.003 0.000 0.271 250 T C -0.119 174.542 174.700 -0.064 0.000 1.002 250 T CA 0.151 62.194 62.100 -0.094 0.000 0.995 250 T CB -0.455 68.368 68.868 -0.075 0.000 1.153 250 T HN 0.282 nan 8.240 nan 0.000 0.510 251 S N -0.318 115.347 115.700 -0.058 0.000 2.692 251 S HA 0.389 4.860 4.470 0.003 0.000 0.266 251 S C -1.531 173.078 174.600 0.015 0.000 1.012 251 S CA -1.393 56.799 58.200 -0.014 0.000 0.903 251 S CB 0.632 63.827 63.200 -0.009 0.000 1.164 251 S HN 0.203 nan 8.310 nan 0.000 0.472 252 R N 1.868 122.402 120.500 0.057 0.000 2.291 252 R HA 0.281 4.622 4.340 0.003 0.000 0.333 252 R C -0.544 175.862 176.300 0.177 0.000 1.082 252 R CA -0.207 55.959 56.100 0.111 0.000 0.948 252 R CB -0.964 29.407 30.300 0.119 0.000 1.009 252 R HN 0.643 nan 8.270 nan 0.000 0.460 253 N N 1.857 120.693 118.700 0.227 0.000 1.960 253 N HA -0.161 4.581 4.740 0.003 0.000 0.299 253 N C -0.505 175.279 175.510 0.457 0.000 1.267 253 N CA 1.108 54.378 53.050 0.365 0.000 0.802 253 N CB 0.225 39.027 38.487 0.525 0.000 1.031 253 N HN 0.275 nan 8.380 nan 0.000 0.490 254 D N 1.073 121.675 120.400 0.336 0.000 2.225 254 D HA 0.150 4.792 4.640 0.003 0.000 0.248 254 D C 0.032 176.394 176.300 0.103 0.000 1.096 254 D CA -0.458 53.674 54.000 0.220 0.000 0.863 254 D CB 0.417 41.279 40.800 0.105 0.000 1.156 254 D HN 0.287 nan 8.370 nan 0.000 0.450 255 F N 2.268 122.010 119.950 -0.348 0.000 2.545 255 F HA 0.121 4.649 4.527 0.003 0.000 0.348 255 F C 0.657 176.169 175.800 -0.480 0.000 1.163 255 F CA 0.308 57.744 58.000 -0.939 0.000 1.331 255 F CB 0.586 38.950 39.000 -1.061 0.000 1.138 255 F HN 0.361 nan 8.300 nan 0.000 0.602 256 M N 2.181 120.720 119.600 -1.768 0.000 3.130 256 M HA 0.423 4.905 4.480 0.003 0.000 0.164 256 M C 0.290 175.716 176.300 -1.457 0.000 1.938 256 M CA 0.505 55.118 55.300 -1.145 0.000 1.581 256 M CB 0.427 32.695 32.600 -0.554 0.000 1.028 256 M HN 0.635 nan 8.290 nan 0.000 0.599 257 G N -0.346 107.849 108.800 -1.008 0.000 2.448 257 G HA2 0.626 4.588 3.960 0.003 0.000 0.324 257 G HA3 0.626 4.588 3.960 0.003 0.000 0.324 257 G C -1.544 173.242 174.900 -0.190 0.000 1.203 257 G CA -0.337 44.472 45.100 -0.485 0.000 0.954 257 G HN 0.276 nan 8.290 nan 0.000 0.480 258 S N -0.801 114.999 115.700 0.167 0.000 2.648 258 S HA 0.851 5.323 4.470 0.003 0.000 0.305 258 S C -1.338 173.291 174.600 0.048 0.000 1.094 258 S CA -0.506 57.819 58.200 0.209 0.000 0.983 258 S CB 1.520 64.882 63.200 0.270 0.000 1.101 258 S HN 0.666 nan 8.310 nan 0.000 0.514 259 L N 1.702 122.898 121.223 -0.045 0.000 2.556 259 L HA 0.704 5.045 4.340 0.003 0.000 0.257 259 L C -1.016 175.663 176.870 -0.319 0.000 0.955 259 L CA 0.065 54.790 54.840 -0.191 0.000 0.850 259 L CB 1.968 43.898 42.059 -0.214 0.000 1.398 259 L HN 0.648 nan 8.230 nan 0.000 0.412 260 S N 2.642 118.040 115.700 -0.503 0.000 2.569 260 S HA 0.886 5.357 4.470 0.003 0.000 0.280 260 S C -1.685 172.473 174.600 -0.737 0.000 1.111 260 S CA -0.312 57.593 58.200 -0.492 0.000 0.887 260 S CB 0.918 63.895 63.200 -0.371 0.000 1.095 260 S HN 0.381 nan 8.310 nan 0.000 0.476 261 F N 1.047 120.890 119.950 -0.178 0.000 2.574 261 F HA 0.515 5.044 4.527 0.003 0.000 0.313 261 F C 0.743 176.461 175.800 -0.137 0.000 1.130 261 F CA -0.830 57.081 58.000 -0.148 0.000 0.936 261 F CB 2.180 41.074 39.000 -0.176 0.000 1.219 261 F HN 0.773 nan 8.300 nan 0.000 0.445 262 G N 3.997 112.865 108.800 0.115 0.000 2.351 262 G HA2 0.292 4.253 3.960 0.003 0.000 0.287 262 G HA3 0.292 4.253 3.960 0.003 0.000 0.287 262 G C 0.987 175.900 174.900 0.022 0.000 1.159 262 G CA -0.368 44.750 45.100 0.031 0.000 0.929 262 G HN 0.621 nan 8.290 nan 0.000 0.435 263 I N 2.522 123.080 120.570 -0.020 0.000 2.236 263 I HA -0.222 3.950 4.170 0.003 0.000 0.249 263 I C 2.668 178.778 176.117 -0.011 0.000 1.102 263 I CA 1.338 62.618 61.300 -0.033 0.000 1.365 263 I CB -0.982 36.984 38.000 -0.056 0.000 1.051 263 I HN 0.406 nan 8.210 nan 0.000 0.420 264 S N 0.514 116.212 115.700 -0.003 0.000 2.348 264 S HA -0.184 4.287 4.470 0.003 0.000 0.221 264 S C 1.823 176.434 174.600 0.019 0.000 1.033 264 S CA 1.258 59.462 58.200 0.007 0.000 1.010 264 S CB -0.345 62.860 63.200 0.009 0.000 0.891 264 S HN 0.524 nan 8.310 nan 0.000 0.442 265 E N 1.169 121.388 120.200 0.032 0.000 2.153 265 E HA -0.046 4.306 4.350 0.003 0.000 0.194 265 E C 1.816 178.441 176.600 0.042 0.000 0.988 265 E CA 0.712 57.142 56.400 0.048 0.000 0.811 265 E CB -0.342 29.405 29.700 0.077 0.000 0.746 265 E HN 0.386 nan 8.360 nan 0.000 0.466 266 L N 0.662 121.900 121.223 0.025 0.000 2.456 266 L HA -0.176 4.166 4.340 0.003 0.000 0.224 266 L C 2.377 179.254 176.870 0.012 0.000 1.148 266 L CA 0.618 55.457 54.840 -0.002 0.000 0.825 266 L CB -0.054 41.978 42.059 -0.044 0.000 0.937 266 L HN 0.148 nan 8.230 nan 0.000 0.450 267 Q N -0.303 119.507 119.800 0.017 0.000 2.096 267 Q HA -0.118 4.223 4.340 0.003 0.000 0.197 267 Q C 2.175 178.189 176.000 0.023 0.000 0.964 267 Q CA 1.040 56.855 55.803 0.020 0.000 0.838 267 Q CB 0.284 29.032 28.738 0.017 0.000 0.906 267 Q HN 0.144 nan 8.270 nan 0.000 0.444 268 K N -0.406 120.010 120.400 0.026 0.000 2.097 268 K HA 0.078 4.399 4.320 0.003 0.000 0.205 268 K C 0.007 176.624 176.600 0.027 0.000 1.050 268 K CA 1.025 57.328 56.287 0.027 0.000 0.938 268 K CB 0.259 32.778 32.500 0.032 0.000 0.718 268 K HN 0.194 nan 8.250 nan 0.000 0.442 269 A N -0.415 122.423 122.820 0.030 0.000 2.594 269 A HA 0.548 4.869 4.320 0.003 0.000 0.296 269 A C -0.185 177.416 177.584 0.027 0.000 1.056 269 A CA -0.304 51.751 52.037 0.030 0.000 0.693 269 A CB 0.835 19.856 19.000 0.035 0.000 1.278 269 A HN 0.148 nan 8.150 nan 0.000 0.408 270 G N -0.618 108.199 108.800 0.029 0.000 2.543 270 G HA2 0.716 4.678 3.960 0.003 0.000 0.290 270 G HA3 0.716 4.678 3.960 0.003 0.000 0.290 270 G C 0.005 174.904 174.900 -0.001 0.000 1.310 270 G CA 0.158 45.270 45.100 0.020 0.000 1.025 270 G HN 2.119 nan 8.290 nan 0.000 0.502 271 V N -2.376 117.498 119.914 -0.066 0.000 2.823 271 V HA 0.841 4.962 4.120 0.003 0.000 0.312 271 V C -1.463 174.673 176.094 0.070 0.000 1.072 271 V CA -0.992 61.306 62.300 -0.004 0.000 0.937 271 V CB 2.050 33.721 31.823 -0.252 0.000 1.013 271 V HN 0.839 nan 8.190 nan 0.000 0.430 272 D N 1.324 121.837 120.400 0.189 0.000 2.614 272 D HA 0.675 5.317 4.640 0.003 0.000 0.203 272 D C -0.195 176.103 176.300 -0.004 0.000 1.312 272 D CA 1.065 55.160 54.000 0.158 0.000 0.889 272 D CB 1.282 42.169 40.800 0.145 0.000 1.615 272 D HN 1.515 nan 8.370 nan 0.000 0.567 273 G N 1.818 110.405 108.800 -0.356 0.000 2.334 273 G HA2 0.130 4.091 3.960 0.003 0.000 0.249 273 G HA3 0.130 4.091 3.960 0.003 0.000 0.249 273 G C -1.697 172.554 174.900 -1.082 0.000 1.327 273 G CA -0.837 43.729 45.100 -0.891 0.000 0.979 273 G HN 0.291 nan 8.290 nan 0.000 0.471 274 W N 0.046 121.000 121.300 -0.576 0.000 2.469 274 W HA 0.774 5.435 4.660 0.003 0.000 0.320 274 W C -0.699 175.604 176.519 -0.360 0.000 1.086 274 W CA -0.422 56.760 57.345 -0.271 0.000 1.211 274 W CB 1.358 30.727 29.460 -0.153 0.000 1.298 274 W HN 0.323 nan 8.180 nan 0.000 0.525 275 F N 1.878 121.977 119.950 0.249 0.000 2.551 275 F HA 0.338 4.867 4.527 0.003 0.000 0.316 275 F C 0.233 176.135 175.800 0.170 0.000 1.089 275 F CA -1.630 56.476 58.000 0.176 0.000 0.915 275 F CB 1.697 40.783 39.000 0.145 0.000 1.186 275 F HN 0.083 nan 8.300 nan 0.000 0.456 276 K N 3.252 123.808 120.400 0.260 0.000 2.339 276 K HA 0.377 4.698 4.320 0.003 0.000 0.286 276 K C -0.776 175.917 176.600 0.156 0.000 1.050 276 K CA -0.312 56.078 56.287 0.171 0.000 0.956 276 K CB 0.446 33.008 32.500 0.102 0.000 0.990 276 K HN 0.667 nan 8.250 nan 0.000 0.475 277 L N 6.708 128.008 121.223 0.129 0.000 2.407 277 L HA 0.088 4.430 4.340 0.003 0.000 0.282 277 L C -0.379 176.531 176.870 0.067 0.000 1.110 277 L CA -0.483 54.408 54.840 0.086 0.000 0.863 277 L CB 0.003 42.093 42.059 0.052 0.000 1.207 277 L HN 0.493 nan 8.230 nan 0.000 0.454 278 L N 2.210 123.483 121.223 0.083 0.000 2.448 278 L HA 0.434 4.776 4.340 0.003 0.000 0.258 278 L C 0.941 177.893 176.870 0.138 0.000 1.104 278 L CA -0.280 54.615 54.840 0.092 0.000 0.800 278 L CB 0.563 42.685 42.059 0.104 0.000 1.241 278 L HN 0.616 nan 8.230 nan 0.000 0.472 279 S N -0.831 114.949 115.700 0.133 0.000 2.592 279 S HA -0.043 4.428 4.470 0.003 0.000 0.256 279 S C 0.887 175.590 174.600 0.171 0.000 1.369 279 S CA 0.108 58.422 58.200 0.191 0.000 0.984 279 S CB 0.175 63.432 63.200 0.096 0.000 0.919 279 S HN 0.702 nan 8.310 nan 0.000 0.576 280 Q N -0.174 119.596 119.800 -0.051 0.000 2.124 280 Q HA -0.164 4.178 4.340 0.003 0.000 0.202 280 Q C 1.899 177.787 176.000 -0.186 0.000 0.977 280 Q CA 1.341 56.850 55.803 -0.489 0.000 0.850 280 Q CB -0.110 27.904 28.738 -1.206 0.000 0.901 280 Q HN 0.772 nan 8.270 nan 0.000 0.429 281 E N 0.600 120.751 120.200 -0.082 0.000 2.028 281 E HA -0.168 4.183 4.350 0.003 0.000 0.191 281 E C 1.825 178.509 176.600 0.141 0.000 0.988 281 E CA 1.172 57.588 56.400 0.026 0.000 0.799 281 E CB 0.035 29.751 29.700 0.026 0.000 0.755 281 E HN 0.440 nan 8.360 nan 0.000 0.447 282 E N -0.344 119.947 120.200 0.151 0.000 2.031 282 E HA -0.112 4.240 4.350 0.003 0.000 0.193 282 E C 1.940 178.708 176.600 0.280 0.000 0.994 282 E CA 0.978 57.544 56.400 0.277 0.000 0.800 282 E CB -0.336 29.473 29.700 0.182 0.000 0.752 282 E HN 0.255 nan 8.360 nan 0.000 0.447 283 G N 0.558 109.444 108.800 0.143 0.000 2.653 283 G HA2 -0.249 3.713 3.960 0.003 0.000 0.212 283 G HA3 -0.249 3.713 3.960 0.003 0.000 0.212 283 G C 1.089 175.949 174.900 -0.068 0.000 1.138 283 G CA 0.268 45.402 45.100 0.057 0.000 0.782 283 G HN 0.201 nan 8.290 nan 0.000 0.535 284 E N -1.361 118.790 120.200 -0.081 0.000 2.442 284 E HA 0.085 4.436 4.350 0.003 0.000 0.195 284 E C 0.646 176.798 176.600 -0.748 0.000 1.030 284 E CA 0.283 56.475 56.400 -0.347 0.000 0.869 284 E CB 0.196 29.723 29.700 -0.288 0.000 0.857 284 E HN 0.682 nan 8.360 nan 0.000 0.505 285 Y N -2.374 117.689 120.300 -0.395 0.000 2.590 285 Y HA 0.228 4.780 4.550 0.003 0.000 0.263 285 Y C -0.104 175.190 175.900 -1.011 0.000 1.069 285 Y CA -0.481 57.161 58.100 -0.762 0.000 1.242 285 Y CB 0.846 38.675 38.460 -1.052 0.000 1.357 285 Y HN -0.127 nan 8.280 nan 0.000 0.556 286 F N 0.337 120.300 119.950 0.022 0.000 2.706 286 F HA 0.499 5.028 4.527 0.003 0.000 0.328 286 F C -0.928 174.801 175.800 -0.118 0.000 1.123 286 F CA -1.525 56.464 58.000 -0.019 0.000 0.978 286 F CB 1.415 40.431 39.000 0.026 0.000 1.404 286 F HN -0.134 nan 8.300 nan 0.000 0.497 287 N N -1.380 117.405 118.700 0.142 0.000 2.655 287 N HA 0.434 5.176 4.740 0.003 0.000 0.277 287 N C -2.277 173.371 175.510 0.230 0.000 1.177 287 N CA -0.644 52.428 53.050 0.036 0.000 0.882 287 N CB 1.225 39.486 38.487 -0.376 0.000 1.481 287 N HN 0.335 nan 8.380 nan 0.000 0.547 288 V N 2.336 122.372 119.914 0.204 0.000 2.387 288 V HA 0.358 4.480 4.120 0.003 0.000 0.260 288 V C -1.781 174.402 176.094 0.148 0.000 1.054 288 V CA -1.120 61.272 62.300 0.154 0.000 0.967 288 V CB 0.256 32.130 31.823 0.085 0.000 1.036 288 V HN 0.683 nan 8.190 nan 0.000 0.481 289 P HA 0.221 nan 4.420 nan 0.000 0.279 289 P C -0.560 176.628 177.300 -0.187 0.000 1.318 289 P CA 0.020 62.934 63.100 -0.310 0.000 0.819 289 P CB 1.242 32.758 31.700 -0.306 0.000 0.927 290 V N 6.843 126.664 119.914 -0.156 0.000 2.472 290 V HA 0.316 4.437 4.120 0.003 0.000 0.290 290 V C -1.583 174.474 176.094 -0.062 0.000 1.037 290 V CA -2.179 60.081 62.300 -0.066 0.000 0.908 290 V CB 1.211 33.026 31.823 -0.013 0.000 0.985 290 V HN 0.507 nan 8.190 nan 0.000 0.454 291 P HA 0.230 nan 4.420 nan 0.000 0.269 291 P C -2.346 174.939 177.300 -0.025 0.000 1.209 291 P CA -0.787 62.296 63.100 -0.027 0.000 0.776 291 P CB 0.024 31.708 31.700 -0.026 0.000 0.876 340 T N -1.646 112.762 114.554 -0.245 0.000 3.228 340 T HA -0.014 4.338 4.350 0.003 0.000 0.261 340 T C 0.706 175.281 174.700 -0.208 0.000 1.171 340 T CA 0.949 62.934 62.100 -0.191 0.000 1.056 340 T CB -0.940 67.830 68.868 -0.162 0.000 0.938 340 T HN 0.676 nan 8.240 nan 0.000 0.539 341 D N -0.615 119.607 120.400 -0.297 0.000 2.424 341 D HA 0.205 4.847 4.640 0.003 0.000 0.220 341 D C -0.370 175.628 176.300 -0.504 0.000 1.150 341 D CA -0.462 53.298 54.000 -0.401 0.000 0.831 341 D CB 0.012 40.494 40.800 -0.531 0.000 0.981 341 D HN 0.354 nan 8.370 nan 0.000 0.500 342 F N 0.700 120.609 119.950 -0.068 0.000 2.640 342 F HA 0.392 4.921 4.527 0.003 0.000 0.324 342 F C -0.278 175.518 175.800 -0.007 0.000 1.077 342 F CA -1.388 56.635 58.000 0.039 0.000 0.965 342 F CB 1.835 40.941 39.000 0.177 0.000 1.351 342 F HN -0.254 nan 8.300 nan 0.000 0.487 343 N N 0.784 119.696 118.700 0.354 0.000 2.410 343 N HA 0.353 5.094 4.740 0.003 0.000 0.287 343 N C -1.816 173.921 175.510 0.379 0.000 1.044 343 N CA -0.348 52.826 53.050 0.207 0.000 0.881 343 N CB 0.742 39.314 38.487 0.142 0.000 1.405 343 N HN 0.454 nan 8.380 nan 0.000 0.490 344 F N 3.850 123.871 119.950 0.118 0.000 2.444 344 F HA 0.200 4.729 4.527 0.003 0.000 0.360 344 F C 0.754 176.587 175.800 0.055 0.000 1.106 344 F CA -0.775 57.279 58.000 0.090 0.000 1.170 344 F CB 0.895 39.957 39.000 0.103 0.000 1.113 344 F HN 0.439 nan 8.300 nan 0.000 0.521 345 L N 3.442 124.778 121.223 0.188 0.000 2.265 345 L HA 0.200 4.541 4.340 0.003 0.000 0.195 345 L C 0.063 176.961 176.870 0.047 0.000 1.083 345 L CA 0.791 55.679 54.840 0.079 0.000 0.798 345 L CB -0.063 41.993 42.059 -0.005 0.000 0.989 345 L HN 0.557 nan 8.230 nan 0.000 0.472 346 M N -2.427 117.173 119.600 0.001 0.000 2.569 346 M HA 0.622 5.103 4.480 0.003 0.000 0.279 346 M C -1.165 175.152 176.300 0.028 0.000 1.253 346 M CA -0.803 54.511 55.300 0.023 0.000 0.867 346 M CB 2.176 34.759 32.600 -0.029 0.000 1.727 346 M HN -0.327 nan 8.290 nan 0.000 0.467 347 V N 2.371 122.362 119.914 0.129 0.000 2.567 347 V HA 0.340 4.462 4.120 0.003 0.000 0.289 347 V C 0.422 176.693 176.094 0.294 0.000 1.049 347 V CA -0.374 62.021 62.300 0.159 0.000 0.969 347 V CB 1.273 33.219 31.823 0.205 0.000 0.995 347 V HN 0.911 nan 8.190 nan 0.000 0.471 348 L N 2.535 123.900 121.223 0.237 0.000 2.685 348 L HA 0.435 4.776 4.340 0.003 0.000 0.235 348 L C 1.442 178.522 176.870 0.351 0.000 1.070 348 L CA 0.850 55.892 54.840 0.338 0.000 0.888 348 L CB 0.207 42.367 42.059 0.169 0.000 1.203 348 L HN 0.820 nan 8.230 nan 0.000 0.499 349 G N -0.991 107.939 108.800 0.216 0.000 3.194 349 G HA2 0.548 4.510 3.960 0.003 0.000 0.160 349 G HA3 0.548 4.510 3.960 0.003 0.000 0.160 349 G C -0.731 174.230 174.900 0.101 0.000 1.267 349 G CA -0.037 45.162 45.100 0.165 0.000 0.962 349 G HN -0.215 nan 8.290 nan 0.000 0.612 350 K N -2.387 118.026 120.400 0.021 0.000 2.644 350 K HA 0.414 4.736 4.320 0.003 0.000 0.284 350 K C 0.640 177.214 176.600 -0.043 0.000 1.023 350 K CA -0.001 56.237 56.287 -0.082 0.000 0.809 350 K CB 0.699 33.135 32.500 -0.106 0.000 1.504 350 K HN 0.650 nan 8.250 nan 0.000 0.365 351 G N 0.200 108.958 108.800 -0.071 0.000 3.107 351 G HA2 0.089 4.051 3.960 0.003 0.000 0.155 351 G HA3 0.089 4.051 3.960 0.003 0.000 0.155 351 G C 0.485 175.408 174.900 0.038 0.000 1.875 351 G CA 1.408 46.495 45.100 -0.021 0.000 1.004 351 G HN 0.847 nan 8.290 nan 0.000 0.480 352 S N -2.882 112.829 115.700 0.019 0.000 3.017 352 S HA -0.259 4.212 4.470 0.003 0.000 0.283 352 S C 0.698 175.366 174.600 0.113 0.000 1.304 352 S CA 2.359 60.584 58.200 0.043 0.000 1.224 352 S CB -1.073 62.174 63.200 0.079 0.000 1.480 352 S HN 1.105 nan 8.310 nan 0.000 0.698 353 F N -2.199 117.743 119.950 -0.013 0.000 2.041 353 F HA 0.314 4.842 4.527 0.003 0.000 0.451 353 F C 0.388 176.182 175.800 -0.010 0.000 0.879 353 F CA 0.358 58.356 58.000 -0.003 0.000 0.758 353 F CB 0.259 39.262 39.000 0.004 0.000 1.269 353 F HN 0.667 nan 8.300 nan 0.000 0.499 354 G N 2.312 111.225 108.800 0.189 0.000 2.219 354 G HA2 0.286 4.248 3.960 0.003 0.000 0.304 354 G HA3 0.286 4.248 3.960 0.003 0.000 0.304 354 G C -1.905 173.012 174.900 0.028 0.000 1.712 354 G CA -0.923 44.227 45.100 0.084 0.000 0.905 354 G HN 0.123 nan 8.290 nan 0.000 0.706 355 K N 1.121 121.504 120.400 -0.029 0.000 2.368 355 K HA 0.535 4.857 4.320 0.003 0.000 0.282 355 K C -0.101 176.458 176.600 -0.069 0.000 1.035 355 K CA -0.265 55.991 56.287 -0.052 0.000 0.973 355 K CB 0.903 33.358 32.500 -0.076 0.000 0.957 355 K HN 0.278 nan 8.250 nan 0.000 0.474 356 V N 6.851 126.745 119.914 -0.034 0.000 2.378 356 V HA 0.406 4.527 4.120 0.003 0.000 0.288 356 V C -0.173 175.902 176.094 -0.032 0.000 1.016 356 V CA -0.702 61.580 62.300 -0.030 0.000 0.840 356 V CB 0.972 32.808 31.823 0.022 0.000 0.994 356 V HN 0.873 nan 8.190 nan 0.000 0.431 357 M N 4.286 123.817 119.600 -0.114 0.000 2.593 357 M HA 0.733 5.214 4.480 0.003 0.000 0.290 357 M C -1.366 174.869 176.300 -0.107 0.000 1.244 357 M CA -1.088 54.142 55.300 -0.116 0.000 0.857 357 M CB 2.431 34.897 32.600 -0.223 0.000 1.738 357 M HN 0.411 nan 8.290 nan 0.000 0.461 358 L N 2.201 123.369 121.223 -0.091 0.000 2.325 358 L HA 0.497 4.839 4.340 0.003 0.000 0.284 358 L C -0.899 175.930 176.870 -0.069 0.000 1.089 358 L CA 0.854 55.620 54.840 -0.125 0.000 0.836 358 L CB 0.625 42.501 42.059 -0.306 0.000 1.184 358 L HN 0.799 nan 8.230 nan 0.000 0.444 359 S N 3.571 119.276 115.700 0.009 0.000 2.704 359 S HA 0.611 5.082 4.470 0.003 0.000 0.305 359 S C -0.760 173.934 174.600 0.157 0.000 1.107 359 S CA -0.712 57.580 58.200 0.152 0.000 0.993 359 S CB 1.713 65.066 63.200 0.255 0.000 1.110 359 S HN 0.685 nan 8.310 nan 0.000 0.534 360 E N 0.427 120.774 120.200 0.246 0.000 2.222 360 E HA 0.427 4.779 4.350 0.003 0.000 0.267 360 E C -0.804 176.044 176.600 0.414 0.000 0.884 360 E CA -0.770 55.762 56.400 0.220 0.000 0.764 360 E CB 1.378 31.141 29.700 0.106 0.000 1.169 360 E HN 0.447 nan 8.360 nan 0.000 0.413 361 R N 3.050 123.810 120.500 0.434 0.000 2.390 361 R HA 0.114 4.455 4.340 0.003 0.000 0.291 361 R C -0.272 176.097 176.300 0.115 0.000 1.070 361 R CA -0.416 55.929 56.100 0.407 0.000 1.014 361 R CB 0.667 31.280 30.300 0.520 0.000 1.007 361 R HN 0.374 nan 8.270 nan 0.000 0.466 362 K N 3.622 123.999 120.400 -0.038 0.000 2.401 362 K HA -0.124 4.198 4.320 0.003 0.000 0.267 362 K C 0.413 176.989 176.600 -0.040 0.000 1.140 362 K CA 1.418 57.664 56.287 -0.069 0.000 1.199 362 K CB -0.401 32.003 32.500 -0.160 0.000 0.822 362 K HN 0.882 nan 8.250 nan 0.000 0.488 363 G N 2.985 111.770 108.800 -0.024 0.000 4.492 363 G HA2 -0.281 3.681 3.960 0.003 0.000 0.265 363 G HA3 -0.281 3.681 3.960 0.003 0.000 0.265 363 G C -0.159 174.729 174.900 -0.019 0.000 1.702 363 G CA -0.046 45.038 45.100 -0.026 0.000 1.266 363 G HN 0.666 nan 8.290 nan 0.000 0.643 364 T N 2.819 117.368 114.554 -0.009 0.000 2.940 364 T HA 0.415 4.767 4.350 0.003 0.000 0.309 364 T C 0.620 175.309 174.700 -0.018 0.000 1.056 364 T CA 0.887 62.979 62.100 -0.014 0.000 1.137 364 T CB 0.950 69.816 68.868 -0.003 0.000 0.976 364 T HN 0.719 nan 8.240 nan 0.000 0.547 365 D N 0.682 121.058 120.400 -0.039 0.000 2.644 365 D HA 0.037 4.679 4.640 0.003 0.000 0.252 365 D C -0.041 176.212 176.300 -0.079 0.000 1.254 365 D CA -0.193 53.780 54.000 -0.046 0.000 0.884 365 D CB -0.518 40.255 40.800 -0.045 0.000 1.034 365 D HN 0.586 nan 8.370 nan 0.000 0.473 366 E N 0.389 120.523 120.200 -0.111 0.000 2.166 366 E HA 0.187 4.538 4.350 0.003 0.000 0.279 366 E C -0.551 175.817 176.600 -0.386 0.000 1.095 366 E CA -0.557 55.672 56.400 -0.285 0.000 0.888 366 E CB 0.755 30.242 29.700 -0.355 0.000 1.041 366 E HN 0.216 nan 8.360 nan 0.000 0.414 367 L N 4.746 125.761 121.223 -0.347 0.000 2.283 367 L HA 0.185 4.526 4.340 0.003 0.000 0.287 367 L C -0.872 175.833 176.870 -0.276 0.000 1.073 367 L CA 0.091 54.771 54.840 -0.266 0.000 0.822 367 L CB -0.294 41.629 42.059 -0.227 0.000 1.186 367 L HN 0.432 nan 8.230 nan 0.000 0.436 368 Y N 1.618 121.942 120.300 0.040 0.000 2.377 368 Y HA 0.620 5.172 4.550 0.003 0.000 0.339 368 Y C 0.421 176.344 175.900 0.038 0.000 1.011 368 Y CA -1.359 56.779 58.100 0.062 0.000 1.093 368 Y CB 1.828 40.300 38.460 0.021 0.000 1.201 368 Y HN 0.541 nan 8.280 nan 0.000 0.455 369 A N 3.761 126.766 122.820 0.309 0.000 2.910 369 A HA 0.526 4.848 4.320 0.003 0.000 0.316 369 A C -0.654 177.006 177.584 0.127 0.000 1.493 369 A CA -0.489 51.686 52.037 0.231 0.000 1.150 369 A CB -0.934 18.277 19.000 0.351 0.000 1.159 369 A HN 0.537 nan 8.150 nan 0.000 0.526 370 V N 2.404 122.339 119.914 0.035 0.000 2.572 370 V HA 0.123 4.245 4.120 0.003 0.000 0.291 370 V C 0.648 176.739 176.094 -0.006 0.000 1.039 370 V CA 0.074 62.369 62.300 -0.009 0.000 1.055 370 V CB 1.153 32.925 31.823 -0.084 0.000 0.969 370 V HN 0.765 nan 8.190 nan 0.000 0.482 371 K N 6.076 126.518 120.400 0.070 0.000 2.316 371 K HA 0.584 4.906 4.320 0.003 0.000 0.267 371 K C -0.897 175.730 176.600 0.045 0.000 1.025 371 K CA -0.497 55.834 56.287 0.073 0.000 0.896 371 K CB 0.700 33.278 32.500 0.129 0.000 1.124 371 K HN 0.615 nan 8.250 nan 0.000 0.451 372 I N 4.360 124.849 120.570 -0.136 0.000 2.793 372 I HA 0.488 4.659 4.170 0.003 0.000 0.313 372 I C -0.845 175.164 176.117 -0.181 0.000 0.998 372 I CA -1.470 59.617 61.300 -0.355 0.000 1.140 372 I CB 1.309 38.960 38.000 -0.582 0.000 1.327 372 I HN 0.484 nan 8.210 nan 0.000 0.491 373 L N 0.868 121.952 121.223 -0.231 0.000 2.705 373 L HA 0.494 4.836 4.340 0.003 0.000 0.260 373 L C -0.925 175.854 176.870 -0.152 0.000 0.921 373 L CA -1.095 53.689 54.840 -0.093 0.000 0.948 373 L CB 0.907 43.006 42.059 0.065 0.000 1.427 373 L HN 0.258 nan 8.230 nan 0.000 0.432 374 K N 1.514 121.851 120.400 -0.105 0.000 2.527 374 K HA 0.096 4.417 4.320 0.003 0.000 0.278 374 K C 0.823 177.350 176.600 -0.120 0.000 0.981 374 K CA 0.316 56.538 56.287 -0.108 0.000 1.009 374 K CB 0.544 33.007 32.500 -0.062 0.000 0.895 374 K HN 0.606 nan 8.250 nan 0.000 0.493 375 K N 1.356 121.656 120.400 -0.166 0.000 2.167 375 K HA -0.124 4.197 4.320 0.003 0.000 0.203 375 K C 1.050 177.689 176.600 0.066 0.000 1.052 375 K CA 1.534 57.715 56.287 -0.176 0.000 0.956 375 K CB 0.141 32.455 32.500 -0.310 0.000 0.735 375 K HN 0.735 nan 8.250 nan 0.000 0.451 376 D N 0.242 120.654 120.400 0.020 0.000 2.234 376 D HA -0.101 4.540 4.640 0.003 0.000 0.205 376 D C 1.815 178.119 176.300 0.007 0.000 0.962 376 D CA 0.595 54.615 54.000 0.033 0.000 0.855 376 D CB -0.464 40.342 40.800 0.010 0.000 0.951 376 D HN -0.093 nan 8.370 nan 0.000 0.500 377 V N 1.425 121.326 119.914 -0.022 0.000 2.295 377 V HA -0.252 3.870 4.120 0.003 0.000 0.246 377 V C 2.931 178.973 176.094 -0.087 0.000 1.049 377 V CA 2.011 64.267 62.300 -0.072 0.000 1.024 377 V CB -0.517 31.250 31.823 -0.092 0.000 0.648 377 V HN 0.329 nan 8.190 nan 0.000 0.447 378 V N -1.443 118.469 119.914 -0.003 0.000 2.427 378 V HA -0.198 3.923 4.120 0.003 0.000 0.248 378 V C 2.133 178.250 176.094 0.039 0.000 1.051 378 V CA 1.994 64.322 62.300 0.047 0.000 1.048 378 V CB -0.853 31.087 31.823 0.196 0.000 0.666 378 V HN 0.457 nan 8.190 nan 0.000 0.456 379 I N 0.378 120.986 120.570 0.062 0.000 2.315 379 I HA -0.226 3.945 4.170 0.003 0.000 0.248 379 I C 2.829 178.942 176.117 -0.007 0.000 1.117 379 I CA 2.037 63.352 61.300 0.025 0.000 1.404 379 I CB -0.433 37.594 38.000 0.045 0.000 1.071 379 I HN 0.392 nan 8.210 nan 0.000 0.419 380 Q N 0.634 120.421 119.800 -0.021 0.000 2.364 380 Q HA -0.206 4.135 4.340 0.003 0.000 0.209 380 Q C 0.698 176.668 176.000 -0.051 0.000 0.977 380 Q CA 1.369 57.149 55.803 -0.037 0.000 0.885 380 Q CB 0.219 28.926 28.738 -0.051 0.000 0.941 380 Q HN 0.440 nan 8.270 nan 0.000 0.464 381 D N -0.388 119.975 120.400 -0.062 0.000 2.535 381 D HA 0.027 4.669 4.640 0.003 0.000 0.229 381 D C -0.513 175.777 176.300 -0.016 0.000 1.238 381 D CA 0.017 53.981 54.000 -0.059 0.000 0.824 381 D CB 0.500 41.222 40.800 -0.130 0.000 1.045 381 D HN 0.185 nan 8.370 nan 0.000 0.500 382 D N 1.418 121.813 120.400 -0.009 0.000 2.955 382 D HA -0.162 4.479 4.640 0.003 0.000 0.226 382 D C -0.378 175.941 176.300 0.032 0.000 1.178 382 D CA 0.760 54.762 54.000 0.003 0.000 0.808 382 D CB -0.451 40.350 40.800 0.002 0.000 1.099 382 D HN 0.279 nan 8.370 nan 0.000 0.421 383 D N 0.175 120.613 120.400 0.064 0.000 2.994 383 D HA 0.111 4.753 4.640 0.003 0.000 0.240 383 D C 1.605 177.987 176.300 0.137 0.000 1.195 383 D CA -0.043 54.041 54.000 0.139 0.000 0.957 383 D CB 0.505 41.470 40.800 0.274 0.000 1.105 383 D HN 0.118 nan 8.370 nan 0.000 0.477 384 V N 0.447 120.396 119.914 0.059 0.000 2.922 384 V HA -0.091 4.031 4.120 0.003 0.000 0.242 384 V C 2.476 178.582 176.094 0.020 0.000 1.094 384 V CA 0.402 62.704 62.300 0.004 0.000 1.106 384 V CB 0.070 31.797 31.823 -0.162 0.000 0.799 384 V HN 0.296 nan 8.190 nan 0.000 0.474 385 E N 2.006 122.220 120.200 0.022 0.000 2.107 385 E HA -0.211 4.141 4.350 0.003 0.000 0.191 385 E C 2.272 178.912 176.600 0.068 0.000 0.982 385 E CA 2.034 58.453 56.400 0.032 0.000 0.809 385 E CB -1.029 28.681 29.700 0.017 0.000 0.756 385 E HN 0.710 nan 8.360 nan 0.000 0.459 386 C N 0.776 120.124 119.300 0.080 0.000 2.432 386 C HA 0.014 4.476 4.460 0.003 0.000 0.277 386 C C 2.839 177.902 174.990 0.121 0.000 1.249 386 C CA 1.024 60.090 59.018 0.080 0.000 1.725 386 C CB -1.469 26.315 27.740 0.075 0.000 2.028 386 C HN 0.347 nan 8.230 nan 0.000 0.477 387 T N 1.549 116.214 114.554 0.186 0.000 2.720 387 T HA -0.140 4.212 4.350 0.003 0.000 0.268 387 T C 1.904 176.829 174.700 0.375 0.000 1.037 387 T CA 2.108 64.389 62.100 0.302 0.000 1.144 387 T CB -0.310 68.777 68.868 0.364 0.000 0.864 387 T HN 0.431 nan 8.240 nan 0.000 0.444 388 M N 0.726 120.500 119.600 0.290 0.000 2.296 388 M HA -0.004 4.477 4.480 0.003 0.000 0.265 388 M C 2.327 178.732 176.300 0.174 0.000 1.064 388 M CA 0.852 56.320 55.300 0.280 0.000 1.109 388 M CB -1.170 31.540 32.600 0.183 0.000 1.396 388 M HN 0.158 nan 8.290 nan 0.000 0.430 389 V N -0.114 119.872 119.914 0.120 0.000 2.323 389 V HA -0.233 3.888 4.120 0.003 0.000 0.244 389 V C 2.307 178.423 176.094 0.037 0.000 1.041 389 V CA 1.911 64.244 62.300 0.055 0.000 1.025 389 V CB -0.810 31.031 31.823 0.029 0.000 0.656 389 V HN 0.481 nan 8.190 nan 0.000 0.451 390 E N 0.650 120.882 120.200 0.054 0.000 2.097 390 E HA -0.311 4.041 4.350 0.003 0.000 0.196 390 E C 2.335 178.919 176.600 -0.027 0.000 1.000 390 E CA 1.558 57.948 56.400 -0.017 0.000 0.804 390 E CB -0.191 29.458 29.700 -0.084 0.000 0.740 390 E HN 0.431 nan 8.360 nan 0.000 0.454 391 K N 0.800 121.279 120.400 0.132 0.000 2.152 391 K HA -0.191 4.130 4.320 0.003 0.000 0.206 391 K C 2.017 178.570 176.600 -0.078 0.000 1.048 391 K CA 1.322 57.680 56.287 0.118 0.000 0.933 391 K CB -0.059 32.496 32.500 0.092 0.000 0.721 391 K HN 0.148 nan 8.250 nan 0.000 0.447 392 R N -0.090 120.364 120.500 -0.077 0.000 2.100 392 R HA -0.005 4.337 4.340 0.003 0.000 0.220 392 R C 2.368 178.592 176.300 -0.128 0.000 1.091 392 R CA 0.779 56.800 56.100 -0.131 0.000 0.986 392 R CB -0.057 30.197 30.300 -0.076 0.000 0.888 392 R HN -0.011 nan 8.270 nan 0.000 0.444 393 V N 1.688 121.529 119.914 -0.122 0.000 2.237 393 V HA -0.243 3.879 4.120 0.003 0.000 0.245 393 V C 2.294 178.230 176.094 -0.264 0.000 1.046 393 V CA 1.711 63.912 62.300 -0.164 0.000 1.007 393 V CB -0.502 31.215 31.823 -0.176 0.000 0.638 393 V HN 0.268 nan 8.190 nan 0.000 0.445 394 L N 0.333 121.352 121.223 -0.340 0.000 2.191 394 L HA -0.097 4.244 4.340 0.003 0.000 0.212 394 L C 2.249 179.064 176.870 -0.093 0.000 1.103 394 L CA 1.327 55.983 54.840 -0.306 0.000 0.769 394 L CB -0.578 41.348 42.059 -0.221 0.000 0.908 394 L HN 0.376 nan 8.230 nan 0.000 0.438 395 A N -0.530 122.230 122.820 -0.100 0.000 2.302 395 A HA 0.224 4.546 4.320 0.003 0.000 0.219 395 A C 0.784 178.334 177.584 -0.057 0.000 1.243 395 A CA -0.239 51.741 52.037 -0.095 0.000 0.856 395 A CB -0.346 18.308 19.000 -0.578 0.000 0.893 395 A HN 0.219 nan 8.150 nan 0.000 0.491 396 L N 2.457 123.675 121.223 -0.008 0.000 2.410 396 L HA 0.219 4.560 4.340 0.003 0.000 0.273 396 L C -1.929 175.021 176.870 0.134 0.000 1.144 396 L CA -1.618 53.272 54.840 0.082 0.000 0.863 396 L CB 1.149 43.317 42.059 0.183 0.000 1.140 396 L HN 0.192 nan 8.230 nan 0.000 0.463 397 P HA 0.192 nan 4.420 nan 0.000 0.286 397 P C 0.334 177.729 177.300 0.159 0.000 1.269 397 P CA 0.029 63.204 63.100 0.126 0.000 0.787 397 P CB 1.539 33.305 31.700 0.110 0.000 0.920 398 G N 2.199 111.035 108.800 0.060 0.000 2.134 398 G HA2 -0.189 3.773 3.960 0.003 0.000 0.209 398 G HA3 -0.189 3.773 3.960 0.003 0.000 0.209 398 G C 0.020 174.745 174.900 -0.292 0.000 0.993 398 G CA -0.465 44.647 45.100 0.019 0.000 0.669 398 G HN 0.541 nan 8.290 nan 0.000 0.519 399 K N 1.535 121.681 120.400 -0.422 0.000 2.382 399 K HA 0.391 4.712 4.320 0.003 0.000 0.275 399 K C -1.622 174.622 176.600 -0.593 0.000 1.009 399 K CA -0.920 54.870 56.287 -0.828 0.000 0.970 399 K CB 0.877 33.137 32.500 -0.400 0.000 0.934 399 K HN 0.203 nan 8.250 nan 0.000 0.479 400 P HA 0.100 nan 4.420 nan 0.000 0.274 400 P C -2.417 174.603 177.300 -0.467 0.000 1.231 400 P CA -1.545 61.304 63.100 -0.418 0.000 0.790 400 P CB 0.549 32.136 31.700 -0.190 0.000 0.951 401 P HA -0.051 nan 4.420 nan 0.000 0.229 401 P C 0.152 177.112 177.300 -0.568 0.000 1.150 401 P CA 1.201 63.901 63.100 -0.667 0.000 0.765 401 P CB -0.405 30.813 31.700 -0.803 0.000 0.783 402 F N -1.309 118.599 119.950 -0.070 0.000 2.713 402 F HA 0.284 4.812 4.527 0.002 0.000 0.294 402 F C 0.713 176.513 175.800 0.001 0.000 1.152 402 F CA -0.238 57.748 58.000 -0.023 0.000 1.385 402 F CB -0.438 38.557 39.000 -0.007 0.000 0.981 402 F HN -0.188 nan 8.300 nan 0.000 0.514 403 L N 0.155 121.422 121.223 0.072 0.000 2.439 403 L HA 0.335 4.677 4.340 0.003 0.000 0.270 403 L C 0.027 176.955 176.870 0.097 0.000 0.972 403 L CA -0.668 54.252 54.840 0.133 0.000 0.836 403 L CB 2.096 44.213 42.059 0.098 0.000 1.255 403 L HN -0.125 nan 8.230 nan 0.000 0.404 404 T N 2.775 117.438 114.554 0.181 0.000 2.849 404 T HA -0.026 4.326 4.350 0.003 0.000 0.289 404 T C 0.113 174.878 174.700 0.109 0.000 1.010 404 T CA 0.357 62.548 62.100 0.152 0.000 1.161 404 T CB 0.037 69.034 68.868 0.215 0.000 0.989 404 T HN 0.460 nan 8.240 nan 0.000 0.523 405 Q N 1.566 121.447 119.800 0.135 0.000 2.260 405 Q HA 0.511 4.853 4.340 0.003 0.000 0.242 405 Q C -0.548 175.642 176.000 0.316 0.000 0.932 405 Q CA -0.847 55.075 55.803 0.198 0.000 0.891 405 Q CB 1.069 29.908 28.738 0.168 0.000 1.222 405 Q HN 0.401 nan 8.270 nan 0.000 0.453 406 L N 2.180 123.579 121.223 0.293 0.000 2.313 406 L HA 0.149 4.491 4.340 0.003 0.000 0.273 406 L C 0.891 177.877 176.870 0.193 0.000 1.028 406 L CA 0.144 55.123 54.840 0.231 0.000 0.871 406 L CB 0.369 42.544 42.059 0.193 0.000 1.242 406 L HN 0.770 nan 8.230 nan 0.000 0.434 407 H N 2.634 121.601 119.070 -0.172 0.000 2.319 407 H HA -0.040 4.518 4.556 0.003 0.000 0.299 407 H C 0.079 175.186 175.328 -0.367 0.000 1.092 407 H CA 1.005 56.686 56.048 -0.611 0.000 1.302 407 H CB 0.616 29.702 29.762 -1.126 0.000 1.373 407 H HN 0.661 nan 8.280 nan 0.000 0.497 408 S N -1.372 114.112 115.700 -0.360 0.000 2.645 408 S HA 0.368 4.840 4.470 0.003 0.000 0.268 408 S C -1.331 173.183 174.600 -0.142 0.000 1.110 408 S CA -0.533 57.449 58.200 -0.364 0.000 0.823 408 S CB 1.692 64.572 63.200 -0.532 0.000 1.091 408 S HN 0.570 nan 8.310 nan 0.000 0.466 409 C N 0.414 119.645 119.300 -0.115 0.000 2.705 409 C HA 0.885 5.347 4.460 0.003 0.000 0.369 409 C C -0.739 174.169 174.990 -0.136 0.000 1.069 409 C CA -1.066 57.815 59.018 -0.228 0.000 1.260 409 C CB -1.101 26.393 27.740 -0.409 0.000 1.764 409 C HN 1.169 nan 8.230 nan 0.000 0.469 410 F N 1.768 121.731 119.950 0.022 0.000 2.594 410 F HA 0.905 5.434 4.527 0.003 0.000 0.335 410 F C -0.361 175.624 175.800 0.308 0.000 1.058 410 F CA -1.090 56.980 58.000 0.116 0.000 0.981 410 F CB 1.388 40.398 39.000 0.018 0.000 1.289 410 F HN 0.750 nan 8.300 nan 0.000 0.490 411 Q N 0.078 120.172 119.800 0.490 0.000 2.292 411 Q HA 0.475 4.817 4.340 0.003 0.000 0.270 411 Q C -0.434 175.716 176.000 0.250 0.000 1.024 411 Q CA -0.685 55.290 55.803 0.286 0.000 0.768 411 Q CB 2.071 30.831 28.738 0.037 0.000 1.250 411 Q HN 0.893 nan 8.270 nan 0.000 0.447 412 T N 0.047 114.763 114.554 0.270 0.000 4.128 412 T HA 0.105 4.457 4.350 0.003 0.000 0.196 412 T C 1.005 175.748 174.700 0.071 0.000 0.785 412 T CA 0.742 62.945 62.100 0.173 0.000 2.485 412 T CB -0.065 68.937 68.868 0.223 0.000 1.654 412 T HN 0.697 nan 8.240 nan 0.000 0.306 413 M N 1.169 120.797 119.600 0.047 0.000 2.314 413 M HA 0.285 4.767 4.480 0.003 0.000 0.383 413 M C -0.195 176.094 176.300 -0.018 0.000 0.984 413 M CA -0.063 55.243 55.300 0.009 0.000 0.982 413 M CB 1.260 33.874 32.600 0.024 0.000 1.745 413 M HN 0.709 nan 8.290 nan 0.000 0.600 414 D N -0.681 119.700 120.400 -0.033 0.000 2.475 414 D HA 0.174 4.816 4.640 0.003 0.000 0.306 414 D C 0.151 176.383 176.300 -0.113 0.000 1.304 414 D CA -0.114 53.852 54.000 -0.057 0.000 0.862 414 D CB 0.828 41.626 40.800 -0.004 0.000 1.306 414 D HN 0.189 nan 8.370 nan 0.000 0.494 415 R N -0.075 120.350 120.500 -0.126 0.000 2.764 415 R HA 0.710 5.052 4.340 0.003 0.000 0.270 415 R C -1.221 174.893 176.300 -0.310 0.000 1.014 415 R CA -0.721 55.244 56.100 -0.225 0.000 0.904 415 R CB 2.134 32.322 30.300 -0.185 0.000 1.236 415 R HN -0.130 nan 8.270 nan 0.000 0.466 416 L N 1.644 122.579 121.223 -0.479 0.000 2.365 416 L HA 0.572 4.914 4.340 0.003 0.000 0.273 416 L C -1.284 175.288 176.870 -0.497 0.000 1.000 416 L CA -0.882 53.656 54.840 -0.503 0.000 0.819 416 L CB 1.270 42.861 42.059 -0.779 0.000 1.284 416 L HN 0.466 nan 8.230 nan 0.000 0.418 417 Y N 1.833 121.894 120.300 -0.400 0.000 2.393 417 Y HA 0.524 5.076 4.550 0.003 0.000 0.341 417 Y C -0.640 174.877 175.900 -0.639 0.000 0.988 417 Y CA -0.578 57.180 58.100 -0.569 0.000 1.078 417 Y CB 1.765 39.532 38.460 -1.156 0.000 1.203 417 Y HN 0.253 nan 8.280 nan 0.000 0.453 418 F N 2.017 121.923 119.950 -0.074 0.000 2.430 418 F HA 0.391 4.920 4.527 0.003 0.000 0.362 418 F C -0.531 175.213 175.800 -0.093 0.000 1.103 418 F CA -1.167 56.795 58.000 -0.063 0.000 1.045 418 F CB 1.171 40.170 39.000 -0.002 0.000 1.276 418 F HN 0.104 nan 8.300 nan 0.000 0.444 419 V N 5.528 125.447 119.914 0.008 0.000 2.326 419 V HA 0.173 4.295 4.120 0.003 0.000 0.249 419 V C 0.392 176.493 176.094 0.011 0.000 1.114 419 V CA 0.131 62.381 62.300 -0.083 0.000 1.028 419 V CB -0.327 31.366 31.823 -0.215 0.000 1.170 419 V HN 0.681 nan 8.190 nan 0.000 0.494 420 M N 3.466 123.132 119.600 0.111 0.000 2.528 420 M HA 0.437 4.918 4.480 0.003 0.000 0.318 420 M C 0.426 176.914 176.300 0.313 0.000 1.195 420 M CA -0.524 54.891 55.300 0.193 0.000 1.000 420 M CB 1.675 34.376 32.600 0.168 0.000 1.615 420 M HN 0.711 nan 8.290 nan 0.000 0.469 421 E N 0.907 121.345 120.200 0.396 0.000 2.338 421 E HA 0.093 4.445 4.350 0.003 0.000 0.272 421 E C -1.316 175.479 176.600 0.326 0.000 1.029 421 E CA -0.537 56.153 56.400 0.483 0.000 0.872 421 E CB 0.596 30.596 29.700 0.500 0.000 1.015 421 E HN 0.477 nan 8.360 nan 0.000 0.417 422 Y N 2.988 123.389 120.300 0.167 0.000 2.480 422 Y HA 0.223 4.775 4.550 0.003 0.000 0.338 422 Y C -0.618 175.313 175.900 0.052 0.000 1.220 422 Y CA -0.277 57.870 58.100 0.078 0.000 1.430 422 Y CB 0.877 39.359 38.460 0.035 0.000 1.311 422 Y HN 0.369 nan 8.280 nan 0.000 0.575 423 V N 5.805 125.310 119.914 -0.682 0.000 2.398 423 V HA 0.159 4.281 4.120 0.003 0.000 0.282 423 V C -0.765 174.909 176.094 -0.701 0.000 1.014 423 V CA -0.966 61.052 62.300 -0.470 0.000 0.838 423 V CB 1.059 32.729 31.823 -0.254 0.000 1.018 423 V HN 0.814 nan 8.190 nan 0.000 0.432 424 N N 2.437 120.868 118.700 -0.449 0.000 2.558 424 N HA 0.264 5.006 4.740 0.003 0.000 0.281 424 N C 0.959 176.379 175.510 -0.150 0.000 1.219 424 N CA 0.176 53.046 53.050 -0.299 0.000 0.942 424 N CB 1.043 39.522 38.487 -0.014 0.000 1.241 424 N HN 0.591 nan 8.380 nan 0.000 0.511 425 G N -1.200 107.508 108.800 -0.153 0.000 3.192 425 G HA2 0.488 4.449 3.960 0.003 0.000 0.239 425 G HA3 0.488 4.449 3.960 0.003 0.000 0.239 425 G C 0.564 175.458 174.900 -0.010 0.000 1.084 425 G CA -0.142 44.924 45.100 -0.056 0.000 0.784 425 G HN 0.674 nan 8.290 nan 0.000 0.540 426 G N 1.015 109.732 108.800 -0.140 0.000 2.750 426 G HA2 0.052 4.013 3.960 0.003 0.000 0.686 426 G HA3 0.052 4.013 3.960 0.003 0.000 0.686 426 G C -0.362 174.347 174.900 -0.318 0.000 1.395 426 G CA -0.145 44.839 45.100 -0.192 0.000 0.918 426 G HN 0.754 nan 8.290 nan 0.000 0.594 427 D N 0.738 120.992 120.400 -0.244 0.000 2.339 427 D HA 0.398 5.040 4.640 0.003 0.000 0.245 427 D C 1.550 177.710 176.300 -0.235 0.000 1.115 427 D CA -0.887 52.994 54.000 -0.198 0.000 0.917 427 D CB 0.775 41.514 40.800 -0.103 0.000 1.192 427 D HN 0.289 nan 8.370 nan 0.000 0.428 428 L N 0.892 122.037 121.223 -0.130 0.000 2.187 428 L HA -0.160 4.182 4.340 0.003 0.000 0.213 428 L C 2.297 179.238 176.870 0.119 0.000 1.100 428 L CA 1.413 56.289 54.840 0.059 0.000 0.765 428 L CB -0.613 41.533 42.059 0.145 0.000 0.904 428 L HN 0.681 nan 8.230 nan 0.000 0.437 429 M N -1.895 117.740 119.600 0.058 0.000 2.080 429 M HA -0.312 4.170 4.480 0.003 0.000 0.260 429 M C 2.399 178.773 176.300 0.123 0.000 1.068 429 M CA 2.113 57.460 55.300 0.078 0.000 1.109 429 M CB -0.387 32.260 32.600 0.078 0.000 1.342 429 M HN 0.353 nan 8.290 nan 0.000 0.405 430 Y N 0.533 120.841 120.300 0.013 0.000 2.109 430 Y HA -0.246 4.306 4.550 0.003 0.000 0.285 430 Y C 2.016 178.042 175.900 0.209 0.000 1.131 430 Y CA 2.208 60.358 58.100 0.083 0.000 1.121 430 Y CB -1.331 37.156 38.460 0.044 0.000 0.987 430 Y HN 0.440 nan 8.280 nan 0.000 0.495 431 H N -0.684 118.282 119.070 -0.173 0.000 2.460 431 H HA -0.191 4.367 4.556 0.003 0.000 0.297 431 H C 2.033 177.343 175.328 -0.029 0.000 1.103 431 H CA 0.870 56.836 56.048 -0.137 0.000 1.292 431 H CB 0.021 29.955 29.762 0.288 0.000 1.376 431 H HN 0.297 nan 8.280 nan 0.000 0.531 432 I N 1.179 121.758 120.570 0.015 0.000 2.614 432 I HA -0.205 3.967 4.170 0.003 0.000 0.258 432 I C 1.897 177.916 176.117 -0.164 0.000 1.189 432 I CA 1.127 62.249 61.300 -0.297 0.000 1.462 432 I CB -0.517 37.280 38.000 -0.338 0.000 1.092 432 I HN 0.425 nan 8.210 nan 0.000 0.442 433 Q N 0.550 120.302 119.800 -0.080 0.000 2.096 433 Q HA -0.176 4.166 4.340 0.003 0.000 0.197 433 Q C 2.067 178.033 176.000 -0.057 0.000 0.964 433 Q CA 1.119 56.902 55.803 -0.035 0.000 0.838 433 Q CB -0.427 28.358 28.738 0.078 0.000 0.906 433 Q HN 0.705 nan 8.270 nan 0.000 0.444 434 Q N 0.503 120.235 119.800 -0.114 0.000 2.369 434 Q HA -0.046 4.295 4.340 0.003 0.000 0.206 434 Q C 1.802 177.746 176.000 -0.092 0.000 0.963 434 Q CA 1.579 57.321 55.803 -0.102 0.000 0.894 434 Q CB -0.216 28.422 28.738 -0.167 0.000 0.965 434 Q HN 0.304 nan 8.270 nan 0.000 0.475 435 V N -5.332 114.530 119.914 -0.087 0.000 3.359 435 V HA 0.599 4.721 4.120 0.003 0.000 0.245 435 V C 1.401 177.437 176.094 -0.097 0.000 1.247 435 V CA 0.572 62.825 62.300 -0.078 0.000 1.145 435 V CB 0.300 32.114 31.823 -0.015 0.000 0.906 435 V HN 0.396 nan 8.190 nan 0.000 0.464 436 G N 1.877 110.601 108.800 -0.128 0.000 2.659 436 G HA2 -0.213 3.748 3.960 0.003 0.000 0.212 436 G HA3 -0.213 3.748 3.960 0.003 0.000 0.212 436 G C 0.405 175.184 174.900 -0.201 0.000 1.226 436 G CA 0.327 45.346 45.100 -0.136 0.000 0.739 436 G HN 1.254 nan 8.290 nan 0.000 0.528 437 R N -0.927 119.442 120.500 -0.219 0.000 2.868 437 R HA 0.504 4.846 4.340 0.003 0.000 0.262 437 R C -0.919 175.293 176.300 -0.146 0.000 1.163 437 R CA -1.032 54.903 56.100 -0.274 0.000 1.105 437 R CB -0.068 30.117 30.300 -0.192 0.000 1.270 437 R HN 0.236 nan 8.270 nan 0.000 0.437 438 F N 2.995 122.928 119.950 -0.029 0.000 2.563 438 F HA 0.142 4.671 4.527 0.003 0.000 0.363 438 F C 1.293 177.038 175.800 -0.091 0.000 1.123 438 F CA -0.312 57.662 58.000 -0.043 0.000 1.307 438 F CB 0.491 39.566 39.000 0.126 0.000 1.115 438 F HN 0.479 nan 8.300 nan 0.000 0.592 439 K N 1.000 121.395 120.400 -0.009 0.000 2.149 439 K HA 0.144 4.465 4.320 0.003 0.000 0.245 439 K C 0.905 177.525 176.600 0.033 0.000 1.024 439 K CA -0.525 55.731 56.287 -0.052 0.000 0.899 439 K CB 0.584 32.985 32.500 -0.165 0.000 1.038 439 K HN 0.598 nan 8.250 nan 0.000 0.496 440 E N 1.127 121.341 120.200 0.023 0.000 2.065 440 E HA -0.200 4.152 4.350 0.003 0.000 0.201 440 E C -0.968 175.634 176.600 0.003 0.000 1.016 440 E CA 2.029 58.451 56.400 0.038 0.000 0.818 440 E CB -1.135 28.566 29.700 0.002 0.000 0.749 440 E HN 0.603 nan 8.360 nan 0.000 0.453 441 P HA -0.159 nan 4.420 nan 0.000 0.216 441 P C 0.659 177.965 177.300 0.009 0.000 1.153 441 P CA 1.780 64.883 63.100 0.004 0.000 0.858 441 P CB -0.069 31.657 31.700 0.043 0.000 0.789 442 H N -0.722 118.238 119.070 -0.184 0.000 2.321 442 H HA -0.028 4.529 4.556 0.003 0.000 0.300 442 H C 1.992 177.120 175.328 -0.334 0.000 1.087 442 H CA 1.567 57.386 56.048 -0.383 0.000 1.319 442 H CB -1.174 28.384 29.762 -0.340 0.000 1.379 442 H HN 0.023 nan 8.280 nan 0.000 0.501 443 A N 0.168 123.066 122.820 0.129 0.000 1.858 443 A HA -0.148 4.174 4.320 0.003 0.000 0.216 443 A C 2.645 180.377 177.584 0.247 0.000 1.190 443 A CA 1.731 53.927 52.037 0.266 0.000 0.617 443 A CB -1.168 18.042 19.000 0.350 0.000 0.827 443 A HN 0.315 nan 8.150 nan 0.000 0.443 444 V N -1.211 118.744 119.914 0.069 0.000 2.453 444 V HA -0.241 3.881 4.120 0.003 0.000 0.252 444 V C 2.101 178.279 176.094 0.141 0.000 1.068 444 V CA 2.563 64.823 62.300 -0.068 0.000 1.070 444 V CB -0.618 30.911 31.823 -0.490 0.000 0.664 444 V HN 0.589 nan 8.190 nan 0.000 0.461 445 F N -0.255 119.627 119.950 -0.114 0.000 2.074 445 F HA -0.099 4.430 4.527 0.003 0.000 0.293 445 F C 2.163 177.962 175.800 -0.001 0.000 1.116 445 F CA 1.961 59.867 58.000 -0.157 0.000 1.212 445 F CB -0.586 38.189 39.000 -0.374 0.000 0.998 445 F HN 0.262 nan 8.300 nan 0.000 0.471 446 Y N 0.755 121.154 120.300 0.166 0.000 2.165 446 Y HA -0.142 4.410 4.550 0.003 0.000 0.286 446 Y C 2.652 178.604 175.900 0.086 0.000 1.155 446 Y CA 0.665 58.806 58.100 0.069 0.000 1.164 446 Y CB -1.805 36.736 38.460 0.135 0.000 0.978 446 Y HN 0.193 nan 8.280 nan 0.000 0.513 447 A N 0.132 123.203 122.820 0.417 0.000 1.902 447 A HA -0.118 4.204 4.320 0.003 0.000 0.217 447 A C 2.552 180.452 177.584 0.526 0.000 1.181 447 A CA 1.989 54.372 52.037 0.577 0.000 0.623 447 A CB -1.191 18.260 19.000 0.752 0.000 0.818 447 A HN 0.393 nan 8.150 nan 0.000 0.443 448 A N -0.017 122.984 122.820 0.301 0.000 1.883 448 A HA -0.204 4.118 4.320 0.003 0.000 0.217 448 A C 1.943 179.533 177.584 0.010 0.000 1.186 448 A CA 1.680 53.766 52.037 0.081 0.000 0.624 448 A CB -0.585 18.187 19.000 -0.380 0.000 0.822 448 A HN 0.640 nan 8.150 nan 0.000 0.444 449 E N -0.440 119.556 120.200 -0.340 0.000 2.106 449 E HA -0.118 4.234 4.350 0.003 0.000 0.192 449 E C 1.929 178.336 176.600 -0.321 0.000 0.984 449 E CA 1.058 57.029 56.400 -0.715 0.000 0.806 449 E CB -0.293 28.753 29.700 -1.089 0.000 0.750 449 E HN 0.704 nan 8.360 nan 0.000 0.458 450 I N 1.311 121.832 120.570 -0.082 0.000 2.226 450 I HA -0.255 3.917 4.170 0.003 0.000 0.245 450 I C 2.573 178.603 176.117 -0.144 0.000 1.100 450 I CA 0.961 62.252 61.300 -0.014 0.000 1.374 450 I CB -0.267 37.850 38.000 0.195 0.000 1.057 450 I HN 0.061 nan 8.210 nan 0.000 0.413 451 A N 0.966 123.669 122.820 -0.195 0.000 1.898 451 A HA -0.131 4.190 4.320 0.003 0.000 0.216 451 A C 2.289 179.617 177.584 -0.425 0.000 1.181 451 A CA 1.197 52.859 52.037 -0.624 0.000 0.620 451 A CB -0.758 17.850 19.000 -0.653 0.000 0.819 451 A HN 0.346 nan 8.150 nan 0.000 0.442 452 I N -0.120 120.491 120.570 0.069 0.000 2.248 452 I HA -0.273 3.899 4.170 0.003 0.000 0.248 452 I C 2.585 178.870 176.117 0.280 0.000 1.107 452 I CA 1.261 62.772 61.300 0.352 0.000 1.373 452 I CB -0.506 37.704 38.000 0.350 0.000 1.055 452 I HN 0.430 nan 8.210 nan 0.000 0.418 453 G N 0.542 109.428 108.800 0.144 0.000 2.403 453 G HA2 -0.121 3.841 3.960 0.003 0.000 0.216 453 G HA3 -0.121 3.841 3.960 0.003 0.000 0.216 453 G C 1.703 176.659 174.900 0.093 0.000 1.154 453 G CA 0.209 45.405 45.100 0.160 0.000 0.784 453 G HN 0.243 nan 8.290 nan 0.000 0.538 454 L N -0.589 120.537 121.223 -0.161 0.000 2.056 454 L HA 0.042 4.383 4.340 0.003 0.000 0.207 454 L C 2.680 179.436 176.870 -0.189 0.000 1.078 454 L CA 0.636 55.278 54.840 -0.330 0.000 0.749 454 L CB -0.416 41.184 42.059 -0.766 0.000 0.901 454 L HN 0.100 nan 8.230 nan 0.000 0.433 455 F N -0.414 119.542 119.950 0.010 0.000 2.120 455 F HA -0.313 4.216 4.527 0.004 0.000 0.300 455 F C 2.359 178.202 175.800 0.072 0.000 1.095 455 F CA 1.587 59.625 58.000 0.063 0.000 1.249 455 F CB -1.058 37.968 39.000 0.044 0.000 0.995 455 F HN 0.006 nan 8.300 nan 0.000 0.480 456 F N 0.503 120.561 119.950 0.180 0.000 2.026 456 F HA -0.203 4.326 4.527 0.002 0.000 0.296 456 F C 2.148 177.986 175.800 0.063 0.000 1.133 456 F CA 1.560 59.628 58.000 0.113 0.000 1.188 456 F CB -0.849 38.213 39.000 0.103 0.000 0.968 456 F HN -0.128 nan 8.300 nan 0.000 0.476 457 L N 0.221 121.452 121.223 0.014 0.000 1.951 457 L HA -0.359 3.983 4.340 0.003 0.000 0.222 457 L C 2.651 179.394 176.870 -0.212 0.000 1.078 457 L CA 2.185 56.950 54.840 -0.125 0.000 0.778 457 L CB -1.208 40.894 42.059 0.071 0.000 0.893 457 L HN 0.257 nan 8.230 nan 0.000 0.436 458 Q N -0.490 119.222 119.800 -0.148 0.000 2.173 458 Q HA -0.275 4.066 4.340 0.003 0.000 0.208 458 Q C 2.358 178.285 176.000 -0.122 0.000 0.989 458 Q CA 2.224 57.937 55.803 -0.150 0.000 0.872 458 Q CB -0.287 28.375 28.738 -0.127 0.000 0.909 458 Q HN 0.640 nan 8.270 nan 0.000 0.420 459 S N 0.431 116.080 115.700 -0.084 0.000 2.399 459 S HA -0.129 4.343 4.470 0.003 0.000 0.231 459 S C 1.483 176.041 174.600 -0.070 0.000 1.022 459 S CA 0.934 59.109 58.200 -0.042 0.000 0.983 459 S CB -0.010 63.179 63.200 -0.018 0.000 0.803 459 S HN 0.229 nan 8.310 nan 0.000 0.480 460 K N 0.915 121.186 120.400 -0.216 0.000 2.437 460 K HA 0.255 4.577 4.320 0.003 0.000 0.198 460 K C 0.675 177.188 176.600 -0.146 0.000 1.024 460 K CA 0.357 56.550 56.287 -0.157 0.000 1.148 460 K CB -0.098 32.194 32.500 -0.346 0.000 0.860 460 K HN 0.573 nan 8.250 nan 0.000 0.515 461 G N 2.611 111.202 108.800 -0.348 0.000 2.401 461 G HA2 -0.234 3.728 3.960 0.003 0.000 0.283 461 G HA3 -0.234 3.728 3.960 0.003 0.000 0.283 461 G C -0.369 174.140 174.900 -0.653 0.000 1.117 461 G CA 0.037 44.584 45.100 -0.922 0.000 1.051 461 G HN 0.413 nan 8.290 nan 0.000 0.510 462 I N 0.240 120.571 120.570 -0.399 0.000 2.785 462 I HA 0.656 4.828 4.170 0.003 0.000 0.293 462 I C -0.809 175.206 176.117 -0.171 0.000 1.446 462 I CA -1.758 59.388 61.300 -0.257 0.000 1.028 462 I CB 1.804 39.701 38.000 -0.171 0.000 1.349 462 I HN 0.377 nan 8.210 nan 0.000 0.438 463 I N 3.893 124.389 120.570 -0.122 0.000 2.436 463 I HA 0.358 4.529 4.170 0.003 0.000 0.289 463 I C -0.149 175.953 176.117 -0.025 0.000 1.010 463 I CA -0.690 60.557 61.300 -0.088 0.000 1.098 463 I CB 1.694 39.644 38.000 -0.083 0.000 1.266 463 I HN 0.776 nan 8.210 nan 0.000 0.434 464 Y N 6.138 126.354 120.300 -0.140 0.000 2.014 464 Y HA -0.142 4.410 4.550 0.003 0.000 0.270 464 Y C 1.207 177.033 175.900 -0.123 0.000 1.145 464 Y CA 2.110 60.133 58.100 -0.128 0.000 1.106 464 Y CB 0.083 38.429 38.460 -0.190 0.000 0.968 464 Y HN 0.688 nan 8.280 nan 0.000 0.484 465 R N 0.895 121.417 120.500 0.037 0.000 3.246 465 R HA -0.214 4.127 4.340 0.003 0.000 0.260 465 R C -0.571 175.699 176.300 -0.050 0.000 1.034 465 R CA 0.817 56.892 56.100 -0.041 0.000 0.691 465 R CB -1.838 28.414 30.300 -0.080 0.000 1.186 465 R HN 0.640 nan 8.270 nan 0.000 0.416 466 D N -0.387 120.071 120.400 0.097 0.000 3.360 466 D HA -0.030 4.611 4.640 0.003 0.000 0.383 466 D C -0.221 176.208 176.300 0.214 0.000 1.046 466 D CA -0.208 53.828 54.000 0.059 0.000 0.932 466 D CB 0.101 40.797 40.800 -0.174 0.000 1.778 466 D HN 0.237 nan 8.370 nan 0.000 0.293 467 L N 2.733 124.118 121.223 0.270 0.000 2.654 467 L HA 0.116 4.458 4.340 0.003 0.000 0.271 467 L C 0.400 177.066 176.870 -0.341 0.000 1.169 467 L CA 0.807 55.590 54.840 -0.096 0.000 0.947 467 L CB -0.049 41.876 42.059 -0.222 0.000 1.232 467 L HN 0.052 nan 8.230 nan 0.000 0.486 468 K N 3.339 123.463 120.400 -0.461 0.000 1.857 468 K HA 0.407 4.728 4.320 0.003 0.000 0.252 468 K C 0.044 176.349 176.600 -0.491 0.000 0.924 468 K CA -0.957 54.743 56.287 -0.978 0.000 0.788 468 K CB 0.672 32.763 32.500 -0.682 0.000 1.861 468 K HN 0.441 nan 8.250 nan 0.000 0.658 469 L N 0.058 121.107 121.223 -0.289 0.000 2.316 469 L HA 0.070 4.411 4.340 0.003 0.000 0.207 469 L C 1.653 178.499 176.870 -0.040 0.000 1.070 469 L CA 1.008 55.812 54.840 -0.059 0.000 0.820 469 L CB -0.028 42.079 42.059 0.080 0.000 0.992 469 L HN 0.798 nan 8.230 nan 0.000 0.466 470 D N -0.249 120.135 120.400 -0.025 0.000 2.348 470 D HA -0.138 4.503 4.640 0.003 0.000 0.216 470 D C 1.384 177.656 176.300 -0.046 0.000 0.970 470 D CA 0.764 54.756 54.000 -0.013 0.000 0.889 470 D CB 0.238 41.052 40.800 0.024 0.000 0.912 470 D HN 0.104 nan 8.370 nan 0.000 0.524 471 N N -0.259 118.396 118.700 -0.075 0.000 2.205 471 N HA 0.067 4.809 4.740 0.003 0.000 0.201 471 N C -0.793 174.655 175.510 -0.102 0.000 1.128 471 N CA 0.021 53.025 53.050 -0.076 0.000 0.867 471 N CB 1.721 40.185 38.487 -0.039 0.000 0.996 471 N HN 0.078 nan 8.380 nan 0.000 0.503 472 V N 1.510 121.360 119.914 -0.106 0.000 2.531 472 V HA 0.585 4.707 4.120 0.003 0.000 0.301 472 V C -0.875 175.155 176.094 -0.108 0.000 1.034 472 V CA -0.515 61.720 62.300 -0.108 0.000 0.865 472 V CB 1.393 33.151 31.823 -0.108 0.000 0.995 472 V HN -0.028 nan 8.190 nan 0.000 0.424 473 M N 6.255 125.790 119.600 -0.109 0.000 2.788 473 M HA 0.671 5.152 4.480 0.003 0.000 0.291 473 M C -1.252 174.973 176.300 -0.124 0.000 1.213 473 M CA -0.724 54.491 55.300 -0.142 0.000 0.768 473 M CB 2.054 34.568 32.600 -0.143 0.000 1.766 473 M HN 0.332 nan 8.290 nan 0.000 0.460 474 L N 0.562 121.713 121.223 -0.121 0.000 2.319 474 L HA 0.541 4.883 4.340 0.003 0.000 0.267 474 L C -0.818 176.024 176.870 -0.046 0.000 1.011 474 L CA -0.896 53.903 54.840 -0.067 0.000 0.818 474 L CB 1.851 43.879 42.059 -0.052 0.000 1.316 474 L HN 0.785 nan 8.230 nan 0.000 0.432 475 D N -0.742 119.658 120.400 -0.000 0.000 2.511 475 D HA 0.196 4.838 4.640 0.003 0.000 0.283 475 D C 0.797 177.092 176.300 -0.009 0.000 1.198 475 D CA -0.500 53.499 54.000 -0.001 0.000 1.097 475 D CB 0.166 40.999 40.800 0.055 0.000 1.160 475 D HN 0.275 nan 8.370 nan 0.000 0.589 476 S N -0.597 115.123 115.700 0.034 0.000 2.387 476 S HA -0.100 4.372 4.470 0.003 0.000 0.226 476 S C 1.571 176.200 174.600 0.049 0.000 1.026 476 S CA 0.762 59.002 58.200 0.067 0.000 0.972 476 S CB -0.260 63.029 63.200 0.150 0.000 0.814 476 S HN 0.410 nan 8.310 nan 0.000 0.477 477 E N 0.650 120.907 120.200 0.095 0.000 2.015 477 E HA 0.021 4.373 4.350 0.003 0.000 0.191 477 E C 1.553 178.093 176.600 -0.102 0.000 0.991 477 E CA 1.141 57.582 56.400 0.068 0.000 0.802 477 E CB -0.376 29.459 29.700 0.226 0.000 0.759 477 E HN 0.575 nan 8.360 nan 0.000 0.447 478 G N 0.687 109.440 108.800 -0.079 0.000 2.407 478 G HA2 -0.094 3.868 3.960 0.003 0.000 0.210 478 G HA3 -0.094 3.868 3.960 0.003 0.000 0.210 478 G C -0.149 174.706 174.900 -0.075 0.000 1.015 478 G CA -0.556 44.442 45.100 -0.170 0.000 0.807 478 G HN 0.122 nan 8.290 nan 0.000 0.539 479 H N 0.354 119.517 119.070 0.154 0.000 2.482 479 H HA 0.432 4.990 4.556 0.003 0.000 0.344 479 H C 0.692 176.122 175.328 0.171 0.000 1.151 479 H CA -0.287 55.927 56.048 0.277 0.000 1.300 479 H CB 1.419 31.381 29.762 0.332 0.000 1.494 479 H HN -0.002 nan 8.280 nan 0.000 0.542 480 I N 1.768 122.518 120.570 0.300 0.000 2.692 480 I HA -0.022 4.149 4.170 0.003 0.000 0.284 480 I C 0.541 176.770 176.117 0.186 0.000 1.159 480 I CA 0.434 61.804 61.300 0.117 0.000 1.423 480 I CB 0.202 38.212 38.000 0.017 0.000 1.380 480 I HN 0.414 nan 8.210 nan 0.000 0.580 481 K N 5.844 126.291 120.400 0.077 0.000 2.565 481 K HA 0.601 4.923 4.320 0.003 0.000 0.249 481 K C -1.499 175.120 176.600 0.031 0.000 0.958 481 K CA -0.394 55.943 56.287 0.082 0.000 0.806 481 K CB 1.411 33.942 32.500 0.051 0.000 1.194 481 K HN 0.392 nan 8.250 nan 0.000 0.434 482 I N 3.388 123.995 120.570 0.061 0.000 2.404 482 I HA 0.684 4.855 4.170 0.003 0.000 0.293 482 I C -0.094 176.070 176.117 0.077 0.000 0.992 482 I CA -0.465 60.826 61.300 -0.015 0.000 1.149 482 I CB 1.979 39.899 38.000 -0.134 0.000 1.315 482 I HN 0.713 nan 8.210 nan 0.000 0.446 483 A N 3.383 126.191 122.820 -0.021 0.000 2.443 483 A HA 0.774 5.096 4.320 0.003 0.000 0.278 483 A C -0.713 176.763 177.584 -0.180 0.000 1.252 483 A CA -0.505 51.575 52.037 0.072 0.000 0.816 483 A CB 0.869 19.919 19.000 0.082 0.000 1.369 483 A HN 0.750 nan 8.150 nan 0.000 0.446 484 D N -1.783 118.596 120.400 -0.035 0.000 4.044 484 D HA -0.153 4.489 4.640 0.003 0.000 0.242 484 D C -0.765 175.304 176.300 -0.384 0.000 1.076 484 D CA 0.792 54.703 54.000 -0.149 0.000 1.171 484 D CB -1.411 39.289 40.800 -0.168 0.000 0.866 484 D HN 0.440 nan 8.370 nan 0.000 0.413 485 F N 0.383 120.185 119.950 -0.247 0.000 2.647 485 F HA 0.357 4.885 4.527 0.003 0.000 0.300 485 F C 2.301 177.916 175.800 -0.308 0.000 1.106 485 F CA -0.099 57.709 58.000 -0.320 0.000 1.313 485 F CB 0.866 39.755 39.000 -0.184 0.000 1.007 485 F HN 0.388 nan 8.300 nan 0.000 0.536 486 G N 0.081 108.776 108.800 -0.174 0.000 2.807 486 G HA2 -0.146 3.816 3.960 0.003 0.000 0.207 486 G HA3 -0.146 3.816 3.960 0.003 0.000 0.207 486 G C 1.094 175.884 174.900 -0.182 0.000 1.151 486 G CA 0.451 45.443 45.100 -0.179 0.000 0.800 486 G HN 0.280 nan 8.290 nan 0.000 0.523 487 M N 0.077 119.535 119.600 -0.237 0.000 2.504 487 M HA 0.407 4.889 4.480 0.003 0.000 0.370 487 M C 0.136 176.318 176.300 -0.197 0.000 1.110 487 M CA -1.197 53.978 55.300 -0.207 0.000 0.938 487 M CB -0.060 32.392 32.600 -0.246 0.000 1.460 487 M HN -0.043 nan 8.290 nan 0.000 0.535 488 C N 1.591 120.790 119.300 -0.169 0.000 2.605 488 C HA 0.571 5.033 4.460 0.003 0.000 0.404 488 C C 0.521 175.475 174.990 -0.061 0.000 1.284 488 C CA -0.404 58.550 59.018 -0.107 0.000 2.199 488 C CB 0.319 28.048 27.740 -0.017 0.000 2.647 488 C HN 0.399 nan 8.230 nan 0.000 0.604 489 K N 2.711 123.075 120.400 -0.060 0.000 2.592 489 K HA 0.231 4.553 4.320 0.003 0.000 0.212 489 K C 0.203 176.735 176.600 -0.113 0.000 1.013 489 K CA -0.036 56.215 56.287 -0.060 0.000 1.034 489 K CB 0.242 32.725 32.500 -0.029 0.000 1.292 489 K HN 0.827 nan 8.250 nan 0.000 0.521 490 E N 2.133 122.261 120.200 -0.120 0.000 2.410 490 E HA 0.121 4.473 4.350 0.003 0.000 0.255 490 E C -0.504 175.930 176.600 -0.276 0.000 1.194 490 E CA -0.531 55.749 56.400 -0.200 0.000 0.955 490 E CB 0.223 29.845 29.700 -0.130 0.000 0.988 490 E HN 0.442 nan 8.360 nan 0.000 0.461 491 N N 0.182 118.564 118.700 -0.531 0.000 2.771 491 N HA -0.119 4.622 4.740 0.003 0.000 0.249 491 N C -1.188 173.976 175.510 -0.577 0.000 1.069 491 N CA 0.596 53.238 53.050 -0.681 0.000 0.688 491 N CB -0.792 37.663 38.487 -0.055 0.000 0.928 491 N HN 0.441 nan 8.380 nan 0.000 0.551 492 I N 0.147 120.209 120.570 -0.846 0.000 2.698 492 I HA 0.255 4.426 4.170 0.003 0.000 0.276 492 I C 0.610 176.474 176.117 -0.420 0.000 1.166 492 I CA -0.366 60.687 61.300 -0.410 0.000 1.101 492 I CB 0.056 37.900 38.000 -0.261 0.000 1.305 492 I HN 0.108 nan 8.210 nan 0.000 0.526 493 W N 3.076 124.371 121.300 -0.008 0.000 2.382 493 W HA 0.281 4.943 4.660 0.003 0.000 0.482 493 W C 0.275 176.797 176.519 0.006 0.000 1.856 493 W CA -0.341 57.002 57.345 -0.003 0.000 2.018 493 W CB 0.423 29.877 29.460 -0.009 0.000 1.858 493 W HN 0.312 nan 8.180 nan 0.000 0.729 494 D N 0.545 121.117 120.400 0.287 0.000 2.502 494 D HA 0.210 4.852 4.640 0.003 0.000 0.249 494 D C 1.149 177.526 176.300 0.129 0.000 1.188 494 D CA 1.419 55.515 54.000 0.160 0.000 0.890 494 D CB 0.257 41.132 40.800 0.126 0.000 1.140 494 D HN 0.662 nan 8.370 nan 0.000 0.505 495 G N 1.371 110.228 108.800 0.095 0.000 2.299 495 G HA2 -0.299 3.663 3.960 0.003 0.000 0.237 495 G HA3 -0.299 3.663 3.960 0.003 0.000 0.237 495 G C 0.432 175.370 174.900 0.064 0.000 1.027 495 G CA 0.103 45.245 45.100 0.070 0.000 0.619 495 G HN 0.558 nan 8.290 nan 0.000 0.513 496 V N 1.204 121.172 119.914 0.090 0.000 2.843 496 V HA 0.610 4.732 4.120 0.003 0.000 0.305 496 V C 0.779 176.879 176.094 0.011 0.000 1.065 496 V CA 1.087 63.427 62.300 0.067 0.000 1.116 496 V CB 1.411 33.301 31.823 0.111 0.000 0.968 496 V HN 0.826 nan 8.190 nan 0.000 0.487 497 T N 2.042 116.578 114.554 -0.030 0.000 2.853 497 T HA 0.588 4.940 4.350 0.003 0.000 0.311 497 T C -0.822 173.780 174.700 -0.164 0.000 1.307 497 T CA -0.019 62.024 62.100 -0.095 0.000 1.019 497 T CB 2.090 70.903 68.868 -0.091 0.000 1.264 497 T HN 1.003 nan 8.240 nan 0.000 0.497 498 T N 1.122 115.483 114.554 -0.321 0.000 2.787 498 T HA 0.838 5.190 4.350 0.003 0.000 0.297 498 T C -1.838 172.427 174.700 -0.726 0.000 1.221 498 T CA -0.602 61.271 62.100 -0.379 0.000 1.006 498 T CB 1.431 70.141 68.868 -0.264 0.000 1.328 498 T HN 0.971 nan 8.240 nan 0.000 0.509 502 C N 2.283 121.797 119.300 0.357 0.000 3.316 502 C HA 1.068 5.529 4.460 0.003 0.000 0.360 502 C C 0.391 175.483 174.990 0.170 0.000 1.560 502 C CA -0.093 59.057 59.018 0.221 0.000 1.229 502 C CB 1.228 29.040 27.740 0.119 0.000 1.823 502 C HN 1.903 nan 8.230 nan 0.000 0.440 503 G N 0.445 109.314 108.800 0.116 0.000 2.416 503 G HA2 0.367 4.328 3.960 0.003 0.000 0.203 503 G HA3 0.367 4.328 3.960 0.003 0.000 0.203 503 G C -0.696 174.302 174.900 0.164 0.000 1.227 503 G CA -0.053 45.115 45.100 0.113 0.000 1.041 503 G HN 1.688 nan 8.290 nan 0.000 0.546 504 T N 1.781 116.469 114.554 0.224 0.000 2.855 504 T HA 0.599 4.950 4.350 0.003 0.000 0.281 504 T C -1.688 173.166 174.700 0.257 0.000 1.007 504 T CA -0.753 61.497 62.100 0.250 0.000 1.009 504 T CB 2.321 71.412 68.868 0.372 0.000 0.983 504 T HN 0.302 nan 8.240 nan 0.000 0.455 505 P HA -0.108 nan 4.420 nan 0.000 0.218 505 P C 0.274 177.570 177.300 -0.006 0.000 1.146 505 P CA 1.195 64.320 63.100 0.042 0.000 0.813 505 P CB 0.230 31.867 31.700 -0.106 0.000 0.778 506 D N -2.371 118.035 120.400 0.009 0.000 2.355 506 D HA -0.042 4.599 4.640 0.003 0.000 0.233 506 D C 0.648 176.919 176.300 -0.047 0.000 0.997 506 D CA 0.796 54.724 54.000 -0.120 0.000 0.920 506 D CB -0.740 39.821 40.800 -0.399 0.000 1.063 506 D HN 0.204 nan 8.370 nan 0.000 0.465 507 Y N 0.527 120.954 120.300 0.210 0.000 2.685 507 Y HA 0.229 4.780 4.550 0.003 0.000 0.365 507 Y C 0.086 176.184 175.900 0.330 0.000 1.113 507 Y CA -0.452 57.802 58.100 0.257 0.000 1.470 507 Y CB -0.629 37.930 38.460 0.166 0.000 1.361 507 Y HN -0.037 nan 8.280 nan 0.000 0.490 508 I N 1.123 121.936 120.570 0.404 0.000 2.304 508 I HA 0.506 4.678 4.170 0.003 0.000 0.291 508 I C 0.513 176.639 176.117 0.014 0.000 1.018 508 I CA -0.688 60.757 61.300 0.243 0.000 1.260 508 I CB 0.178 38.384 38.000 0.343 0.000 1.390 508 I HN 0.203 nan 8.210 nan 0.000 0.475 509 A N 8.560 131.175 122.820 -0.342 0.000 2.448 509 A HA 0.330 4.651 4.320 0.003 0.000 0.239 509 A C -1.819 175.193 177.584 -0.952 0.000 1.080 509 A CA -0.600 50.753 52.037 -1.141 0.000 0.779 509 A CB -0.522 18.032 19.000 -0.743 0.000 1.026 509 A HN 0.694 nan 8.150 nan 0.000 0.499 510 P HA -0.115 nan 4.420 nan 0.000 0.220 510 P C 1.303 178.286 177.300 -0.528 0.000 1.152 510 P CA 1.377 64.034 63.100 -0.738 0.000 0.812 510 P CB 0.115 31.371 31.700 -0.740 0.000 0.792 511 E N 0.247 120.142 120.200 -0.508 0.000 2.072 511 E HA -0.169 4.183 4.350 0.003 0.000 0.191 511 E C 2.111 178.494 176.600 -0.362 0.000 0.985 511 E CA 1.102 57.283 56.400 -0.366 0.000 0.801 511 E CB -1.377 28.160 29.700 -0.272 0.000 0.750 511 E HN 0.268 nan 8.360 nan 0.000 0.452 512 I N 2.132 122.411 120.570 -0.486 0.000 2.252 512 I HA -0.190 3.982 4.170 0.003 0.000 0.245 512 I C 2.802 178.287 176.117 -1.053 0.000 1.102 512 I CA 1.044 61.956 61.300 -0.647 0.000 1.385 512 I CB -0.117 37.412 38.000 -0.786 0.000 1.064 512 I HN 0.163 nan 8.210 nan 0.000 0.414 513 I N -0.286 119.743 120.570 -0.901 0.000 2.493 513 I HA -0.083 4.089 4.170 0.003 0.000 0.254 513 I C 2.062 177.843 176.117 -0.560 0.000 1.160 513 I CA 1.387 62.191 61.300 -0.827 0.000 1.445 513 I CB -0.835 36.863 38.000 -0.504 0.000 1.086 513 I HN 0.153 nan 8.210 nan 0.000 0.433 514 A N -0.015 122.572 122.820 -0.388 0.000 2.359 514 A HA 0.172 4.494 4.320 0.003 0.000 0.240 514 A C 0.048 177.627 177.584 -0.008 0.000 1.306 514 A CA -0.545 51.408 52.037 -0.140 0.000 0.898 514 A CB -1.279 17.633 19.000 -0.147 0.000 0.956 514 A HN 0.578 nan 8.150 nan 0.000 0.497 515 Y N -0.678 119.507 120.300 -0.191 0.000 2.900 515 Y HA -0.220 4.332 4.550 0.003 0.000 0.146 515 Y C 0.404 176.235 175.900 -0.115 0.000 1.748 515 Y CA 1.073 59.097 58.100 -0.127 0.000 0.997 515 Y CB -1.471 36.959 38.460 -0.049 0.000 1.596 515 Y HN 0.591 nan 8.280 nan 0.000 0.335 516 Q N 2.057 121.829 119.800 -0.047 0.000 2.472 516 Q HA 0.396 4.738 4.340 0.003 0.000 0.281 516 Q C -2.650 173.306 176.000 -0.074 0.000 0.997 516 Q CA -1.992 53.781 55.803 -0.051 0.000 0.828 516 Q CB 3.182 31.873 28.738 -0.078 0.000 1.443 516 Q HN 0.123 nan 8.270 nan 0.000 0.390 517 P HA 0.151 nan 4.420 nan 0.000 0.272 517 P C -1.278 175.944 177.300 -0.130 0.000 1.223 517 P CA 0.332 63.304 63.100 -0.214 0.000 0.784 517 P CB 0.310 31.922 31.700 -0.147 0.000 0.923 518 Y N -1.151 119.096 120.300 -0.088 0.000 2.689 518 Y HA 0.777 5.328 4.550 0.003 0.000 0.333 518 Y C 0.107 175.971 175.900 -0.060 0.000 1.190 518 Y CA -1.007 57.043 58.100 -0.083 0.000 1.063 518 Y CB 0.391 38.778 38.460 -0.122 0.000 1.294 518 Y HN 0.559 nan 8.280 nan 0.000 0.466 519 G N 0.528 109.474 108.800 0.244 0.000 3.359 519 G HA2 0.240 4.202 3.960 0.003 0.000 0.187 519 G HA3 0.240 4.202 3.960 0.003 0.000 0.187 519 G C -0.218 174.747 174.900 0.109 0.000 1.294 519 G CA -0.423 44.758 45.100 0.136 0.000 0.769 519 G HN 0.813 nan 8.290 nan 0.000 0.733 520 K N 0.189 120.613 120.400 0.040 0.000 2.444 520 K HA 0.161 4.483 4.320 0.003 0.000 0.193 520 K C 1.948 178.533 176.600 -0.026 0.000 1.024 520 K CA 1.433 57.691 56.287 -0.049 0.000 1.077 520 K CB 0.322 32.785 32.500 -0.063 0.000 0.833 520 K HN 0.285 nan 8.250 nan 0.000 0.517 521 S N 1.076 116.832 115.700 0.093 0.000 2.383 521 S HA -0.145 4.326 4.470 0.003 0.000 0.227 521 S C 2.148 176.831 174.600 0.139 0.000 1.026 521 S CA 0.938 59.245 58.200 0.179 0.000 0.981 521 S CB -0.880 62.418 63.200 0.163 0.000 0.818 521 S HN 0.275 nan 8.310 nan 0.000 0.472 522 V N 0.381 120.293 119.914 -0.003 0.000 2.490 522 V HA -0.131 3.990 4.120 0.003 0.000 0.250 522 V C 2.109 178.226 176.094 0.038 0.000 1.061 522 V CA 2.025 64.280 62.300 -0.074 0.000 1.064 522 V CB -1.062 30.518 31.823 -0.405 0.000 0.670 522 V HN 0.239 nan 8.190 nan 0.000 0.461 523 D N -0.320 120.036 120.400 -0.073 0.000 2.144 523 D HA -0.124 4.517 4.640 0.003 0.000 0.200 523 D C 1.855 178.141 176.300 -0.023 0.000 0.978 523 D CA 1.512 55.427 54.000 -0.142 0.000 0.833 523 D CB -0.258 40.298 40.800 -0.406 0.000 0.961 523 D HN 0.719 nan 8.370 nan 0.000 0.470 524 W N 0.313 121.687 121.300 0.124 0.000 2.595 524 W HA -0.072 4.589 4.660 0.002 0.000 0.257 524 W C 2.264 178.940 176.519 0.262 0.000 1.267 524 W CA -0.429 57.018 57.345 0.171 0.000 1.300 524 W CB -0.076 29.462 29.460 0.129 0.000 1.120 524 W HN 0.120 nan 8.180 nan 0.000 0.618 525 W N 0.916 122.396 121.300 0.299 0.000 2.443 525 W HA -0.050 4.612 4.660 0.003 0.000 0.296 525 W C 1.917 178.573 176.519 0.229 0.000 1.202 525 W CA 1.709 59.183 57.345 0.214 0.000 1.312 525 W CB -0.749 28.774 29.460 0.106 0.000 1.120 525 W HN -0.135 nan 8.180 nan 0.000 0.536 526 A N 0.615 123.635 122.820 0.333 0.000 1.898 526 A HA -0.216 4.106 4.320 0.003 0.000 0.216 526 A C 1.867 179.576 177.584 0.208 0.000 1.181 526 A CA 1.509 53.709 52.037 0.272 0.000 0.620 526 A CB -1.594 17.566 19.000 0.267 0.000 0.819 526 A HN 0.362 nan 8.150 nan 0.000 0.442 527 F N 1.331 121.344 119.950 0.105 0.000 2.216 527 F HA -0.041 4.487 4.527 0.003 0.000 0.300 527 F C 2.180 178.039 175.800 0.099 0.000 1.085 527 F CA 1.296 59.373 58.000 0.128 0.000 1.326 527 F CB -0.604 38.580 39.000 0.306 0.000 1.027 527 F HN 0.181 nan 8.300 nan 0.000 0.497 528 G N -0.483 108.310 108.800 -0.011 0.000 2.408 528 G HA2 -0.121 3.840 3.960 0.003 0.000 0.215 528 G HA3 -0.121 3.840 3.960 0.003 0.000 0.215 528 G C 1.712 176.465 174.900 -0.244 0.000 1.156 528 G CA 0.902 45.878 45.100 -0.207 0.000 0.793 528 G HN 0.311 nan 8.290 nan 0.000 0.535 529 V N 0.879 120.636 119.914 -0.262 0.000 2.358 529 V HA -0.110 4.012 4.120 0.003 0.000 0.246 529 V C 2.641 178.788 176.094 0.089 0.000 1.047 529 V CA 1.596 63.801 62.300 -0.159 0.000 1.035 529 V CB -0.394 31.352 31.823 -0.128 0.000 0.658 529 V HN 0.369 nan 8.190 nan 0.000 0.452 530 L N -0.230 121.097 121.223 0.173 0.000 2.027 530 L HA -0.100 4.242 4.340 0.003 0.000 0.206 530 L C 2.205 179.098 176.870 0.038 0.000 1.074 530 L CA 1.726 56.684 54.840 0.197 0.000 0.745 530 L CB -0.580 41.523 42.059 0.074 0.000 0.898 530 L HN 0.216 nan 8.230 nan 0.000 0.433 531 L N -1.529 119.609 121.223 -0.143 0.000 2.081 531 L HA -0.281 4.061 4.340 0.003 0.000 0.212 531 L C 2.493 179.323 176.870 -0.067 0.000 1.080 531 L CA 1.590 56.316 54.840 -0.191 0.000 0.754 531 L CB -0.385 41.399 42.059 -0.459 0.000 0.893 531 L HN 0.474 nan 8.230 nan 0.000 0.433 532 Y N 0.611 120.816 120.300 -0.159 0.000 2.200 532 Y HA -0.236 4.315 4.550 0.003 0.000 0.290 532 Y C 2.533 178.383 175.900 -0.083 0.000 1.137 532 Y CA 1.529 59.554 58.100 -0.123 0.000 1.163 532 Y CB -0.036 38.325 38.460 -0.165 0.000 0.988 532 Y HN 0.198 nan 8.280 nan 0.000 0.518 533 E N 0.142 120.336 120.200 -0.010 0.000 2.049 533 E HA -0.284 4.067 4.350 0.003 0.000 0.198 533 E C 2.195 178.706 176.600 -0.147 0.000 1.007 533 E CA 2.158 58.518 56.400 -0.067 0.000 0.809 533 E CB -0.582 29.159 29.700 0.069 0.000 0.749 533 E HN 0.590 nan 8.360 nan 0.000 0.450 534 M N 0.073 119.640 119.600 -0.056 0.000 2.117 534 M HA -0.146 4.336 4.480 0.003 0.000 0.262 534 M C 2.235 178.504 176.300 -0.051 0.000 1.065 534 M CA 1.086 56.373 55.300 -0.021 0.000 1.114 534 M CB -0.139 32.638 32.600 0.294 0.000 1.361 534 M HN 0.042 nan 8.290 nan 0.000 0.408 535 L N -0.509 120.666 121.223 -0.079 0.000 2.131 535 L HA -0.013 4.329 4.340 0.003 0.000 0.206 535 L C 2.488 179.233 176.870 -0.209 0.000 1.087 535 L CA 1.724 56.506 54.840 -0.097 0.000 0.767 535 L CB -1.504 40.505 42.059 -0.082 0.000 0.917 535 L HN 0.276 nan 8.230 nan 0.000 0.441 536 A N -1.658 120.926 122.820 -0.392 0.000 2.140 536 A HA 0.387 4.708 4.320 0.003 0.000 0.209 536 A C 1.811 179.213 177.584 -0.302 0.000 1.181 536 A CA 0.844 52.631 52.037 -0.417 0.000 0.824 536 A CB -0.022 18.506 19.000 -0.786 0.000 0.879 536 A HN 0.451 nan 8.150 nan 0.000 0.480 537 G N -1.546 107.082 108.800 -0.287 0.000 2.189 537 G HA2 -0.243 3.718 3.960 0.003 0.000 0.267 537 G HA3 -0.243 3.718 3.960 0.003 0.000 0.267 537 G C 0.200 174.993 174.900 -0.177 0.000 0.975 537 G CA 0.802 45.768 45.100 -0.223 0.000 0.644 537 G HN 0.544 nan 8.290 nan 0.000 0.537 538 Q N -0.433 119.243 119.800 -0.206 0.000 2.359 538 Q HA 0.753 5.095 4.340 0.003 0.000 0.275 538 Q C 0.218 176.186 176.000 -0.053 0.000 1.082 538 Q CA -0.015 55.717 55.803 -0.118 0.000 0.849 538 Q CB 1.932 30.611 28.738 -0.097 0.000 1.377 538 Q HN 0.752 nan 8.270 nan 0.000 0.452 539 A N 2.192 125.011 122.820 -0.003 0.000 2.354 539 A HA 0.411 4.733 4.320 0.003 0.000 0.269 539 A C -1.485 176.127 177.584 0.046 0.000 1.109 539 A CA -0.978 51.071 52.037 0.019 0.000 0.800 539 A CB 0.068 19.051 19.000 -0.029 0.000 1.045 539 A HN 0.484 nan 8.150 nan 0.000 0.489 540 P HA -0.020 nan 4.420 nan 0.000 0.216 540 P C -0.153 176.674 177.300 -0.789 0.000 1.153 540 P CA 1.202 63.875 63.100 -0.712 0.000 0.844 540 P CB 0.052 31.050 31.700 -1.171 0.000 0.787 541 F N 0.314 120.256 119.950 -0.013 0.000 2.532 541 F HA 0.441 4.969 4.527 0.003 0.000 0.321 541 F C 0.897 176.695 175.800 -0.003 0.000 1.089 541 F CA -0.887 57.151 58.000 0.063 0.000 0.926 541 F CB 1.798 40.844 39.000 0.077 0.000 1.168 541 F HN -0.083 nan 8.300 nan 0.000 0.459 542 E N 0.589 120.880 120.200 0.151 0.000 2.446 542 E HA 0.899 5.251 4.350 0.003 0.000 0.269 542 E C -0.978 175.632 176.600 0.017 0.000 0.977 542 E CA -1.670 54.755 56.400 0.040 0.000 0.854 542 E CB 2.511 32.205 29.700 -0.010 0.000 1.545 542 E HN 0.850 nan 8.360 nan 0.000 0.448 543 G N -0.064 108.726 108.800 -0.018 0.000 2.376 543 G HA2 0.088 4.050 3.960 0.003 0.000 0.302 543 G HA3 0.088 4.050 3.960 0.003 0.000 0.302 543 G C -0.093 174.786 174.900 -0.036 0.000 1.586 543 G CA -0.547 44.538 45.100 -0.025 0.000 0.907 543 G HN 0.344 nan 8.290 nan 0.000 0.655 544 E N 0.211 120.395 120.200 -0.028 0.000 2.015 544 E HA -0.030 4.322 4.350 0.003 0.000 0.191 544 E C 0.710 177.291 176.600 -0.032 0.000 0.991 544 E CA 1.290 57.675 56.400 -0.026 0.000 0.802 544 E CB -0.074 29.616 29.700 -0.017 0.000 0.759 544 E HN 0.586 nan 8.360 nan 0.000 0.447 545 D N -0.016 120.367 120.400 -0.029 0.000 2.340 545 D HA 0.003 4.645 4.640 0.003 0.000 0.251 545 D C 0.992 177.248 176.300 -0.072 0.000 1.080 545 D CA -0.165 53.816 54.000 -0.032 0.000 0.971 545 D CB 1.417 42.213 40.800 -0.007 0.000 1.137 545 D HN -0.067 nan 8.370 nan 0.000 0.475 546 E N 0.374 120.522 120.200 -0.087 0.000 2.077 546 E HA -0.209 4.142 4.350 0.003 0.000 0.193 546 E C 0.740 177.201 176.600 -0.233 0.000 0.989 546 E CA 1.204 57.476 56.400 -0.213 0.000 0.800 546 E CB 0.167 29.787 29.700 -0.133 0.000 0.746 546 E HN 0.495 nan 8.360 nan 0.000 0.452 547 D N 0.416 120.833 120.400 0.028 0.000 2.097 547 D HA -0.198 4.444 4.640 0.003 0.000 0.195 547 D C 1.827 178.195 176.300 0.114 0.000 0.989 547 D CA 1.007 55.125 54.000 0.196 0.000 0.827 547 D CB -0.291 40.602 40.800 0.157 0.000 0.966 547 D HN 0.350 nan 8.370 nan 0.000 0.456 548 E N 0.385 120.606 120.200 0.035 0.000 2.097 548 E HA -0.210 4.141 4.350 0.003 0.000 0.196 548 E C 2.180 178.787 176.600 0.013 0.000 1.000 548 E CA 0.662 57.078 56.400 0.027 0.000 0.804 548 E CB -0.063 29.640 29.700 0.004 0.000 0.740 548 E HN 0.072 nan 8.360 nan 0.000 0.454 549 L N 0.411 121.591 121.223 -0.071 0.000 1.970 549 L HA -0.179 4.163 4.340 0.003 0.000 0.212 549 L C 2.021 178.862 176.870 -0.048 0.000 1.071 549 L CA 1.904 56.678 54.840 -0.110 0.000 0.751 549 L CB -1.137 40.754 42.059 -0.281 0.000 0.889 549 L HN 0.137 nan 8.230 nan 0.000 0.432 550 F N 0.417 120.378 119.950 0.018 0.000 2.115 550 F HA -0.312 4.216 4.527 0.003 0.000 0.300 550 F C 2.858 178.633 175.800 -0.042 0.000 1.092 550 F CA 2.054 60.044 58.000 -0.016 0.000 1.245 550 F CB -1.231 37.780 39.000 0.019 0.000 0.995 550 F HN 0.369 nan 8.300 nan 0.000 0.481 551 Q N -0.328 119.584 119.800 0.186 0.000 2.061 551 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 551 Q C 2.516 178.566 176.000 0.083 0.000 0.984 551 Q CA 1.958 57.825 55.803 0.107 0.000 0.846 551 Q CB -0.367 28.428 28.738 0.095 0.000 0.902 551 Q HN 0.343 nan 8.270 nan 0.000 0.421 552 S N -0.103 115.661 115.700 0.106 0.000 2.400 552 S HA -0.143 4.329 4.470 0.003 0.000 0.232 552 S C 1.778 176.491 174.600 0.188 0.000 1.025 552 S CA 1.135 59.450 58.200 0.192 0.000 0.993 552 S CB -0.314 63.023 63.200 0.227 0.000 0.808 552 S HN 0.463 nan 8.310 nan 0.000 0.478 553 I N 0.877 121.386 120.570 -0.101 0.000 2.394 553 I HA -0.147 4.025 4.170 0.003 0.000 0.251 553 I C 2.336 178.231 176.117 -0.369 0.000 1.136 553 I CA 0.742 61.641 61.300 -0.668 0.000 1.425 553 I CB -0.248 37.439 38.000 -0.522 0.000 1.079 553 I HN 0.350 nan 8.210 nan 0.000 0.425 554 M N 0.087 119.606 119.600 -0.136 0.000 2.134 554 M HA -0.032 4.450 4.480 0.003 0.000 0.262 554 M C 1.810 178.115 176.300 0.009 0.000 1.076 554 M CA 1.639 56.891 55.300 -0.079 0.000 1.143 554 M CB -1.045 31.530 32.600 -0.042 0.000 1.346 554 M HN 0.096 nan 8.290 nan 0.000 0.421 555 E N -0.700 119.541 120.200 0.068 0.000 3.069 555 E HA -0.026 4.326 4.350 0.003 0.000 0.418 555 E C 0.113 176.821 176.600 0.180 0.000 0.402 555 E CA 0.035 56.501 56.400 0.110 0.000 2.494 555 E CB -0.517 29.250 29.700 0.111 0.000 2.058 555 E HN 0.371 nan 8.360 nan 0.000 0.487 556 H N 1.561 120.700 119.070 0.115 0.000 2.801 556 H HA -0.208 4.350 4.556 0.003 0.000 0.226 556 H C -1.035 174.374 175.328 0.135 0.000 0.679 556 H CA 0.280 56.398 56.048 0.117 0.000 1.495 556 H CB -1.095 28.753 29.762 0.143 0.000 1.319 556 H HN 0.219 nan 8.280 nan 0.000 0.428 557 N N 5.141 123.794 118.700 -0.078 0.000 2.399 557 N HA 0.130 4.871 4.740 0.003 0.000 0.259 557 N C -0.265 174.910 175.510 -0.559 0.000 1.160 557 N CA -0.187 52.746 53.050 -0.196 0.000 0.946 557 N CB 0.706 39.176 38.487 -0.028 0.000 1.156 557 N HN 0.350 nan 8.380 nan 0.000 0.489 558 V N 2.174 121.639 119.914 -0.748 0.000 2.832 558 V HA -0.156 3.966 4.120 0.003 0.000 0.284 558 V C 0.941 176.464 176.094 -0.951 0.000 0.997 558 V CA -0.003 61.658 62.300 -1.064 0.000 1.196 558 V CB -1.341 29.848 31.823 -1.056 0.000 0.832 558 V HN 0.627 nan 8.190 nan 0.000 0.453 559 A N 6.365 128.854 122.820 -0.553 0.000 2.404 559 A HA 0.579 4.901 4.320 0.003 0.000 0.273 559 A C -0.475 176.905 177.584 -0.339 0.000 1.144 559 A CA -0.292 51.577 52.037 -0.280 0.000 0.806 559 A CB -0.101 18.897 19.000 -0.003 0.000 1.080 559 A HN 0.696 nan 8.150 nan 0.000 0.509 560 Y N 3.843 124.168 120.300 0.042 0.000 2.320 560 Y HA 0.433 4.985 4.550 0.003 0.000 0.334 560 Y C -1.224 174.708 175.900 0.053 0.000 1.055 560 Y CA -1.918 56.243 58.100 0.102 0.000 1.143 560 Y CB 0.557 39.055 38.460 0.064 0.000 1.193 560 Y HN 0.602 nan 8.280 nan 0.000 0.477 561 P HA 0.106 nan 4.420 nan 0.000 0.274 561 P C -0.021 177.315 177.300 0.061 0.000 1.260 561 P CA -0.432 62.709 63.100 0.069 0.000 0.793 561 P CB 1.305 33.010 31.700 0.009 0.000 1.048 562 K N 0.005 120.421 120.400 0.027 0.000 2.155 562 K HA -0.042 4.280 4.320 0.003 0.000 0.203 562 K C 1.984 178.587 176.600 0.005 0.000 1.052 562 K CA 1.468 57.765 56.287 0.017 0.000 0.948 562 K CB -0.891 31.613 32.500 0.007 0.000 0.728 562 K HN 0.594 nan 8.250 nan 0.000 0.448 563 S N 0.612 116.308 115.700 -0.007 0.000 2.469 563 S HA -0.036 4.435 4.470 0.003 0.000 0.238 563 S C 1.157 175.749 174.600 -0.013 0.000 0.998 563 S CA 0.465 58.654 58.200 -0.018 0.000 0.957 563 S CB -0.272 62.906 63.200 -0.037 0.000 0.764 563 S HN 0.093 nan 8.310 nan 0.000 0.514 564 M N 3.678 123.279 119.600 0.001 0.000 2.217 564 M HA 0.236 4.718 4.480 0.003 0.000 0.352 564 M C 0.700 177.000 176.300 -0.001 0.000 1.376 564 M CA 0.012 55.316 55.300 0.006 0.000 1.107 564 M CB 0.620 33.245 32.600 0.041 0.000 1.723 564 M HN 0.482 nan 8.290 nan 0.000 0.461 565 S N 3.376 119.079 115.700 0.004 0.000 2.634 565 S HA 0.244 4.716 4.470 0.003 0.000 0.261 565 S C 1.115 175.707 174.600 -0.013 0.000 1.271 565 S CA -0.662 57.538 58.200 -0.000 0.000 0.985 565 S CB 1.675 64.882 63.200 0.011 0.000 0.968 565 S HN 0.772 nan 8.310 nan 0.000 0.568 566 K N 0.878 121.267 120.400 -0.017 0.000 1.971 566 K HA -0.234 4.088 4.320 0.003 0.000 0.221 566 K C 1.735 178.324 176.600 -0.019 0.000 1.050 566 K CA 2.302 58.572 56.287 -0.028 0.000 0.967 566 K CB -0.789 31.695 32.500 -0.027 0.000 0.733 566 K HN 0.732 nan 8.250 nan 0.000 0.445 567 E N 0.516 120.729 120.200 0.020 0.000 2.219 567 E HA -0.183 4.169 4.350 0.003 0.000 0.198 567 E C 1.756 178.434 176.600 0.130 0.000 0.998 567 E CA 1.363 57.823 56.400 0.100 0.000 0.818 567 E CB -0.335 29.434 29.700 0.114 0.000 0.741 567 E HN 0.493 nan 8.360 nan 0.000 0.477 568 A N 0.543 123.416 122.820 0.088 0.000 1.858 568 A HA -0.156 4.166 4.320 0.003 0.000 0.216 568 A C 2.474 179.901 177.584 -0.262 0.000 1.190 568 A CA 1.576 53.575 52.037 -0.064 0.000 0.617 568 A CB -0.768 18.258 19.000 0.043 0.000 0.827 568 A HN 0.164 nan 8.150 nan 0.000 0.443 569 V N 0.064 119.832 119.914 -0.243 0.000 2.407 569 V HA -0.223 3.899 4.120 0.003 0.000 0.248 569 V C 2.985 178.801 176.094 -0.464 0.000 1.055 569 V CA 1.801 63.803 62.300 -0.497 0.000 1.049 569 V CB -1.537 30.009 31.823 -0.462 0.000 0.662 569 V HN 0.624 nan 8.190 nan 0.000 0.455 570 A N 0.561 123.247 122.820 -0.223 0.000 1.834 570 A HA -0.264 4.057 4.320 0.003 0.000 0.216 570 A C 2.204 179.729 177.584 -0.098 0.000 1.203 570 A CA 2.287 54.273 52.037 -0.084 0.000 0.621 570 A CB -0.780 18.267 19.000 0.078 0.000 0.841 570 A HN 0.460 nan 8.150 nan 0.000 0.446 571 I N -0.589 119.858 120.570 -0.205 0.000 2.381 571 I HA -0.297 3.875 4.170 0.003 0.000 0.255 571 I C 2.333 178.224 176.117 -0.378 0.000 1.140 571 I CA 1.602 62.550 61.300 -0.585 0.000 1.404 571 I CB -0.221 37.216 38.000 -0.940 0.000 1.075 571 I HN 0.447 nan 8.210 nan 0.000 0.433 572 C N 0.302 119.398 119.300 -0.341 0.000 2.476 572 C HA -0.090 4.372 4.460 0.003 0.000 0.278 572 C C 2.620 177.554 174.990 -0.094 0.000 1.274 572 C CA 0.762 59.656 59.018 -0.207 0.000 1.713 572 C CB -0.902 26.779 27.740 -0.099 0.000 2.039 572 C HN 0.456 nan 8.230 nan 0.000 0.484 573 K N 0.504 120.831 120.400 -0.121 0.000 2.103 573 K HA -0.102 4.220 4.320 0.003 0.000 0.207 573 K C 2.105 178.726 176.600 0.035 0.000 1.048 573 K CA 1.672 57.965 56.287 0.009 0.000 0.930 573 K CB -0.477 31.999 32.500 -0.040 0.000 0.716 573 K HN 0.611 nan 8.250 nan 0.000 0.444 574 G N 1.219 110.019 108.800 -0.000 0.000 2.402 574 G HA2 -0.181 3.780 3.960 0.003 0.000 0.216 574 G HA3 -0.181 3.780 3.960 0.003 0.000 0.216 574 G C 1.450 176.388 174.900 0.063 0.000 1.162 574 G CA 0.384 45.507 45.100 0.038 0.000 0.777 574 G HN 0.092 nan 8.290 nan 0.000 0.539 575 L N 0.053 121.288 121.223 0.019 0.000 2.240 575 L HA 0.241 4.582 4.340 0.003 0.000 0.211 575 L C 1.622 178.544 176.870 0.086 0.000 1.106 575 L CA 0.369 55.253 54.840 0.073 0.000 0.793 575 L CB -0.045 42.028 42.059 0.023 0.000 0.927 575 L HN 0.174 nan 8.230 nan 0.000 0.446 576 M N 0.596 120.200 119.600 0.006 0.000 3.494 576 M HA 0.186 4.668 4.480 0.003 0.000 0.213 576 M C -0.567 175.953 176.300 0.365 0.000 1.255 576 M CA 0.192 55.466 55.300 -0.043 0.000 1.360 576 M CB -0.056 32.402 32.600 -0.237 0.000 1.138 576 M HN -0.053 nan 8.290 nan 0.000 0.615 577 T N 0.129 114.974 114.554 0.485 0.000 2.801 577 T HA 0.249 4.601 4.350 0.003 0.000 0.306 577 T C 1.077 175.982 174.700 0.343 0.000 1.020 577 T CA -0.645 61.670 62.100 0.358 0.000 0.948 577 T CB 1.605 70.615 68.868 0.238 0.000 0.962 577 T HN 0.289 nan 8.240 nan 0.000 0.465 578 K N 1.138 121.684 120.400 0.244 0.000 2.184 578 K HA -0.190 4.132 4.320 0.003 0.000 0.210 578 K C 0.968 177.529 176.600 -0.065 0.000 1.048 578 K CA 1.525 57.798 56.287 -0.023 0.000 0.931 578 K CB -0.264 32.234 32.500 -0.003 0.000 0.718 578 K HN 0.607 nan 8.250 nan 0.000 0.465 579 H N -0.091 118.974 119.070 -0.008 0.000 2.517 579 H HA 0.113 4.671 4.556 0.003 0.000 0.317 579 H C -1.990 173.356 175.328 0.029 0.000 1.080 579 H CA -2.346 53.694 56.048 -0.012 0.000 1.301 579 H CB 1.482 31.248 29.762 0.006 0.000 1.425 579 H HN -0.069 nan 8.280 nan 0.000 0.471 580 P HA -0.036 nan 4.420 nan 0.000 0.239 580 P C 1.161 178.628 177.300 0.279 0.000 1.184 580 P CA 0.541 63.758 63.100 0.194 0.000 0.760 580 P CB 0.224 31.969 31.700 0.074 0.000 0.884 581 G N 1.971 111.065 108.800 0.490 0.000 2.705 581 G HA2 -0.159 3.802 3.960 0.003 0.000 0.214 581 G HA3 -0.159 3.802 3.960 0.003 0.000 0.214 581 G C 1.027 175.984 174.900 0.095 0.000 1.321 581 G CA 0.425 45.637 45.100 0.186 0.000 0.826 581 G HN 0.120 nan 8.290 nan 0.000 0.595 582 K N 1.485 121.912 120.400 0.044 0.000 3.001 582 K HA 0.235 4.557 4.320 0.003 0.000 0.257 582 K C 0.293 176.946 176.600 0.088 0.000 1.290 582 K CA -0.192 56.123 56.287 0.048 0.000 1.252 582 K CB 0.324 32.831 32.500 0.011 0.000 1.656 582 K HN 0.298 nan 8.250 nan 0.000 0.351 583 R N 0.779 121.351 120.500 0.121 0.000 2.674 583 R HA 0.312 4.654 4.340 0.003 0.000 0.266 583 R C -0.557 175.802 176.300 0.099 0.000 1.016 583 R CA -0.860 55.326 56.100 0.143 0.000 1.062 583 R CB 0.783 31.207 30.300 0.206 0.000 1.142 583 R HN 0.095 nan 8.270 nan 0.000 0.517 584 L N 2.904 124.172 121.223 0.075 0.000 2.361 584 L HA 0.296 4.638 4.340 0.003 0.000 0.278 584 L C 0.748 177.537 176.870 -0.134 0.000 1.113 584 L CA 1.609 56.447 54.840 -0.004 0.000 0.849 584 L CB 0.883 42.934 42.059 -0.013 0.000 1.155 584 L HN 0.960 nan 8.230 nan 0.000 0.452 585 G N 2.719 111.417 108.800 -0.170 0.000 2.175 585 G HA2 -0.283 3.678 3.960 0.003 0.000 0.244 585 G HA3 -0.283 3.678 3.960 0.003 0.000 0.244 585 G C 0.780 175.683 174.900 0.005 0.000 0.982 585 G CA 0.250 45.139 45.100 -0.351 0.000 0.641 585 G HN 0.761 nan 8.290 nan 0.000 0.527 586 C N 1.116 120.484 119.300 0.114 0.000 2.634 586 C HA 0.549 5.010 4.460 0.003 0.000 0.268 586 C C 2.319 177.394 174.990 0.143 0.000 1.322 586 C CA 0.312 59.453 59.018 0.205 0.000 1.737 586 C CB -0.815 27.045 27.740 0.200 0.000 1.976 586 C HN 0.893 nan 8.230 nan 0.000 0.547 587 G N 1.895 110.752 108.800 0.094 0.000 2.570 587 G HA2 0.277 4.238 3.960 0.003 0.000 0.276 587 G HA3 0.277 4.238 3.960 0.003 0.000 0.276 587 G C -0.704 174.241 174.900 0.075 0.000 1.346 587 G CA -0.206 44.938 45.100 0.074 0.000 1.034 587 G HN 0.203 nan 8.290 nan 0.000 0.512 588 P HA -0.010 nan 4.420 nan 0.000 0.222 588 P C 0.376 177.701 177.300 0.042 0.000 1.147 588 P CA 0.993 64.125 63.100 0.053 0.000 0.790 588 P CB 0.438 32.161 31.700 0.039 0.000 0.780 589 E N -0.247 119.969 120.200 0.027 0.000 2.723 589 E HA 0.231 4.583 4.350 0.003 0.000 0.219 589 E C 1.612 178.207 176.600 -0.009 0.000 1.060 589 E CA -0.266 56.134 56.400 0.000 0.000 1.291 589 E CB -0.438 29.255 29.700 -0.013 0.000 1.265 589 E HN 0.184 nan 8.360 nan 0.000 0.438 590 G N 1.046 109.868 108.800 0.036 0.000 2.462 590 G HA2 -0.316 3.646 3.960 0.003 0.000 0.220 590 G HA3 -0.316 3.646 3.960 0.003 0.000 0.220 590 G C 1.439 176.333 174.900 -0.010 0.000 1.121 590 G CA 0.837 45.955 45.100 0.029 0.000 0.758 590 G HN 0.349 nan 8.290 nan 0.000 0.559 591 E N 0.016 120.198 120.200 -0.030 0.000 2.024 591 E HA 0.002 4.353 4.350 0.003 0.000 0.190 591 E C 2.464 178.820 176.600 -0.405 0.000 0.974 591 E CA 0.506 56.724 56.400 -0.302 0.000 0.810 591 E CB -0.158 29.274 29.700 -0.445 0.000 0.775 591 E HN 0.283 nan 8.360 nan 0.000 0.453 592 R N 0.548 120.882 120.500 -0.278 0.000 2.119 592 R HA -0.215 4.127 4.340 0.003 0.000 0.246 592 R C 1.579 177.804 176.300 -0.125 0.000 1.146 592 R CA 2.305 58.280 56.100 -0.209 0.000 0.962 592 R CB -0.255 29.974 30.300 -0.117 0.000 0.863 592 R HN 0.226 nan 8.270 nan 0.000 0.442 593 D N 0.042 120.391 120.400 -0.085 0.000 2.117 593 D HA -0.138 4.503 4.640 0.003 0.000 0.197 593 D C 1.827 178.152 176.300 0.042 0.000 0.987 593 D CA 1.418 55.410 54.000 -0.014 0.000 0.829 593 D CB -0.046 40.742 40.800 -0.019 0.000 0.961 593 D HN 0.367 nan 8.370 nan 0.000 0.460 594 I N 0.196 120.739 120.570 -0.046 0.000 2.500 594 I HA -0.150 4.021 4.170 0.003 0.000 0.252 594 I C 2.011 178.225 176.117 0.162 0.000 1.142 594 I CA 0.774 62.099 61.300 0.042 0.000 1.451 594 I CB 0.084 37.986 38.000 -0.163 0.000 1.093 594 I HN -0.073 nan 8.210 nan 0.000 0.430 595 K N 0.758 121.069 120.400 -0.149 0.000 2.062 595 K HA -0.102 4.219 4.320 0.003 0.000 0.205 595 K C 1.770 178.571 176.600 0.336 0.000 1.051 595 K CA 1.077 57.225 56.287 -0.230 0.000 0.941 595 K CB -0.029 31.864 32.500 -1.012 0.000 0.719 595 K HN 0.254 nan 8.250 nan 0.000 0.440 596 E N 0.250 120.558 120.200 0.180 0.000 2.482 596 E HA -0.083 4.269 4.350 0.003 0.000 0.196 596 E C 0.397 177.151 176.600 0.256 0.000 1.047 596 E CA -0.014 56.512 56.400 0.211 0.000 0.869 596 E CB -0.004 29.752 29.700 0.093 0.000 0.836 596 E HN 0.299 nan 8.360 nan 0.000 0.520 597 H N 0.264 119.491 119.070 0.261 0.000 2.998 597 H HA -0.021 4.536 4.556 0.003 0.000 0.353 597 H C 1.088 176.545 175.328 0.216 0.000 1.099 597 H CA 0.772 56.962 56.048 0.235 0.000 1.393 597 H CB 1.089 31.033 29.762 0.303 0.000 1.343 597 H HN 0.062 nan 8.280 nan 0.000 0.609 598 A N 4.992 127.740 122.820 -0.119 0.000 2.019 598 A HA -0.203 4.118 4.320 0.003 0.000 0.219 598 A C 2.183 179.841 177.584 0.123 0.000 1.164 598 A CA 1.055 53.085 52.037 -0.012 0.000 0.644 598 A CB -0.704 18.212 19.000 -0.140 0.000 0.805 598 A HN 0.715 nan 8.150 nan 0.000 0.449 599 F N -0.029 120.024 119.950 0.172 0.000 2.102 599 F HA -0.070 4.458 4.527 0.003 0.000 0.298 599 F C 0.693 176.274 175.800 -0.366 0.000 1.105 599 F CA 1.033 58.887 58.000 -0.244 0.000 1.239 599 F CB -0.286 38.348 39.000 -0.610 0.000 0.991 599 F HN 0.192 nan 8.300 nan 0.000 0.474 600 F N 1.553 121.630 119.950 0.210 0.000 2.894 600 F HA 0.283 4.811 4.527 0.003 0.000 0.310 600 F C 1.737 177.567 175.800 0.050 0.000 1.204 600 F CA -0.353 57.689 58.000 0.069 0.000 1.290 600 F CB -0.770 38.466 39.000 0.393 0.000 1.317 600 F HN -0.037 nan 8.300 nan 0.000 0.545 601 R N -0.572 119.936 120.500 0.013 0.000 2.276 601 R HA -0.047 4.295 4.340 0.003 0.000 0.203 601 R C 0.438 176.787 176.300 0.081 0.000 1.017 601 R CA 1.390 57.482 56.100 -0.013 0.000 1.010 601 R CB -0.303 29.875 30.300 -0.205 0.000 0.900 601 R HN 0.481 nan 8.270 nan 0.000 0.469 602 Y N 0.087 120.363 120.300 -0.040 0.000 2.444 602 Y HA 0.297 4.848 4.550 0.003 0.000 0.252 602 Y C 0.488 176.317 175.900 -0.118 0.000 1.091 602 Y CA -1.155 56.903 58.100 -0.069 0.000 1.276 602 Y CB 0.899 39.309 38.460 -0.083 0.000 1.170 602 Y HN -0.084 nan 8.280 nan 0.000 0.517 603 I N 1.969 122.513 120.570 -0.044 0.000 2.517 603 I HA -0.058 4.113 4.170 0.003 0.000 0.285 603 I C -0.207 175.639 176.117 -0.452 0.000 1.106 603 I CA 0.400 61.504 61.300 -0.326 0.000 1.402 603 I CB 0.242 37.841 38.000 -0.668 0.000 1.399 603 I HN 0.122 nan 8.210 nan 0.000 0.535 604 D N 6.494 126.722 120.400 -0.287 0.000 2.479 604 D HA 0.118 4.760 4.640 0.003 0.000 0.218 604 D C 0.872 177.090 176.300 -0.137 0.000 1.131 604 D CA -0.390 53.519 54.000 -0.152 0.000 0.916 604 D CB 0.271 41.051 40.800 -0.033 0.000 1.022 604 D HN 0.361 nan 8.370 nan 0.000 0.515 605 W N 1.969 123.294 121.300 0.042 0.000 2.313 605 W HA -0.166 4.495 4.660 0.002 0.000 0.293 605 W C 2.174 178.718 176.519 0.041 0.000 1.216 605 W CA 0.651 58.011 57.345 0.024 0.000 1.223 605 W CB -0.074 29.378 29.460 -0.014 0.000 1.138 605 W HN 0.476 nan 8.180 nan 0.000 0.535 606 E N 0.890 121.228 120.200 0.229 0.000 2.072 606 E HA -0.201 4.151 4.350 0.003 0.000 0.191 606 E C 1.943 178.614 176.600 0.118 0.000 0.985 606 E CA 1.174 57.666 56.400 0.152 0.000 0.801 606 E CB -0.082 29.684 29.700 0.111 0.000 0.750 606 E HN 0.280 nan 8.360 nan 0.000 0.452 607 K N 0.477 120.932 120.400 0.092 0.000 2.031 607 K HA -0.035 4.286 4.320 0.003 0.000 0.205 607 K C 2.358 179.023 176.600 0.109 0.000 1.049 607 K CA 0.604 56.939 56.287 0.080 0.000 0.939 607 K CB -0.174 32.360 32.500 0.057 0.000 0.717 607 K HN 0.184 nan 8.250 nan 0.000 0.438 608 L N 1.450 122.735 121.223 0.104 0.000 2.129 608 L HA -0.251 4.091 4.340 0.003 0.000 0.212 608 L C 2.364 179.417 176.870 0.304 0.000 1.087 608 L CA 1.361 56.290 54.840 0.148 0.000 0.757 608 L CB -0.212 41.834 42.059 -0.022 0.000 0.896 608 L HN 0.233 nan 8.230 nan 0.000 0.434 609 E N 0.748 121.101 120.200 0.256 0.000 2.171 609 E HA -0.235 4.116 4.350 0.003 0.000 0.197 609 E C 1.677 178.318 176.600 0.068 0.000 0.997 609 E CA 1.476 58.015 56.400 0.232 0.000 0.810 609 E CB 0.011 29.810 29.700 0.164 0.000 0.738 609 E HN 0.359 nan 8.360 nan 0.000 0.467 610 R N -0.095 120.442 120.500 0.062 0.000 2.466 610 R HA 0.220 4.562 4.340 0.003 0.000 0.279 610 R C -0.035 176.256 176.300 -0.015 0.000 0.976 610 R CA 0.099 56.191 56.100 -0.013 0.000 1.081 610 R CB 0.182 30.487 30.300 0.008 0.000 1.215 610 R HN 0.026 nan 8.270 nan 0.000 0.546 611 K N 0.493 120.918 120.400 0.041 0.000 3.020 611 K HA -0.245 4.076 4.320 0.003 0.000 0.266 611 K C 0.043 176.747 176.600 0.174 0.000 1.067 611 K CA 1.075 57.390 56.287 0.047 0.000 0.780 611 K CB -0.869 31.422 32.500 -0.349 0.000 1.220 611 K HN 0.454 nan 8.250 nan 0.000 0.483 612 E N -0.011 120.280 120.200 0.152 0.000 2.427 612 E HA -0.053 4.298 4.350 0.003 0.000 0.196 612 E C 0.229 176.921 176.600 0.153 0.000 1.028 612 E CA 0.416 56.892 56.400 0.126 0.000 0.864 612 E CB 0.061 29.810 29.700 0.081 0.000 0.813 612 E HN 0.262 nan 8.360 nan 0.000 0.514 613 I N 1.668 122.379 120.570 0.236 0.000 2.396 613 I HA -0.005 4.167 4.170 0.003 0.000 0.292 613 I C 0.387 176.620 176.117 0.193 0.000 0.999 613 I CA -0.207 61.226 61.300 0.222 0.000 1.310 613 I CB 1.231 39.431 38.000 0.333 0.000 1.404 613 I HN -0.103 nan 8.210 nan 0.000 0.496 614 Q N 7.315 127.116 119.800 0.001 0.000 2.286 614 Q HA 0.265 4.606 4.340 0.003 0.000 0.267 614 Q C -2.264 173.470 176.000 -0.442 0.000 1.028 614 Q CA -1.471 54.249 55.803 -0.138 0.000 0.901 614 Q CB 0.668 29.328 28.738 -0.128 0.000 1.183 614 Q HN 0.341 nan 8.270 nan 0.000 0.392 615 P HA 0.018 nan 4.420 nan 0.000 0.266 615 P C -2.251 174.604 177.300 -0.741 0.000 1.195 615 P CA -0.864 61.688 63.100 -0.913 0.000 0.768 615 P CB 0.511 31.867 31.700 -0.572 0.000 0.838 616 P HA -0.088 nan 4.420 nan 0.000 0.217 616 P C -0.344 176.692 177.300 -0.440 0.000 1.150 616 P CA 1.162 63.776 63.100 -0.811 0.000 0.832 616 P CB 0.078 30.912 31.700 -1.444 0.000 0.787 617 Y N -0.536 119.495 120.300 -0.448 0.000 2.391 617 Y HA 0.451 5.003 4.550 0.003 0.000 0.341 617 Y C -0.302 175.473 175.900 -0.209 0.000 0.965 617 Y CA -1.443 56.507 58.100 -0.250 0.000 1.067 617 Y CB 1.487 39.843 38.460 -0.173 0.000 1.199 617 Y HN -0.449 nan 8.280 nan 0.000 0.450 618 K N 9.416 129.648 120.400 -0.280 0.000 2.414 618 K HA 0.296 4.618 4.320 0.003 0.000 0.251 618 K C -2.868 173.330 176.600 -0.670 0.000 1.037 618 K CA -2.426 53.581 56.287 -0.467 0.000 0.980 618 K CB 0.996 33.309 32.500 -0.312 0.000 1.280 618 K HN 0.470 nan 8.250 nan 0.000 0.451 619 P HA -0.067 nan 4.420 nan 0.000 0.250 619 P C -0.609 176.551 177.300 -0.234 0.000 1.161 619 P CA 0.368 63.065 63.100 -0.672 0.000 0.863 619 P CB 0.248 31.703 31.700 -0.409 0.000 0.827 620 K N 2.812 123.174 120.400 -0.064 0.000 2.378 620 K HA 0.618 4.940 4.320 0.003 0.000 0.252 620 K C 0.381 177.030 176.600 0.082 0.000 0.931 620 K CA -0.365 55.914 56.287 -0.012 0.000 0.794 620 K CB 2.613 35.079 32.500 -0.056 0.000 1.181 620 K HN 0.581 nan 8.250 nan 0.000 0.425 621 A N 1.349 124.226 122.820 0.094 0.000 6.359 621 A HA -0.212 4.109 4.320 0.003 0.000 0.256 621 A C 0.664 178.368 177.584 0.199 0.000 2.122 621 A CA 1.096 53.218 52.037 0.141 0.000 0.707 621 A CB -1.528 17.532 19.000 0.101 0.000 1.048 621 A HN 0.664 nan 8.150 nan 0.000 0.373 622 S N -1.450 114.376 115.700 0.210 0.000 2.820 622 S HA 0.487 4.958 4.470 0.003 0.000 0.265 622 S C 1.432 176.155 174.600 0.204 0.000 1.043 622 S CA 1.411 59.779 58.200 0.280 0.000 1.245 622 S CB -0.740 62.654 63.200 0.322 0.000 1.187 622 S HN 2.855 nan 8.310 nan 0.000 0.673 623 G N 2.576 111.460 108.800 0.140 0.000 2.578 623 G HA2 -0.323 3.639 3.960 0.003 0.000 0.275 623 G HA3 -0.323 3.639 3.960 0.003 0.000 0.275 623 G C 0.524 175.458 174.900 0.057 0.000 1.271 623 G CA 0.423 45.578 45.100 0.091 0.000 0.941 623 G HN 0.362 nan 8.290 nan 0.000 0.564 624 R N 0.572 121.092 120.500 0.032 0.000 2.193 624 R HA -0.043 4.299 4.340 0.003 0.000 0.229 624 R C 2.312 178.580 176.300 -0.055 0.000 1.110 624 R CA 1.466 57.566 56.100 -0.000 0.000 0.988 624 R CB -0.722 29.579 30.300 0.001 0.000 0.871 624 R HN 0.534 nan 8.270 nan 0.000 0.458 625 N N 0.543 119.197 118.700 -0.077 0.000 2.396 625 N HA -0.057 4.685 4.740 0.003 0.000 0.180 625 N C 1.486 176.676 175.510 -0.532 0.000 1.028 625 N CA 0.875 53.744 53.050 -0.303 0.000 0.893 625 N CB 0.021 38.364 38.487 -0.240 0.000 0.967 625 N HN 0.166 nan 8.380 nan 0.000 0.440 626 A N 1.995 124.699 122.820 -0.194 0.000 1.971 626 A HA -0.256 4.065 4.320 0.003 0.000 0.222 626 A C 2.045 179.583 177.584 -0.077 0.000 1.182 626 A CA 2.042 54.050 52.037 -0.049 0.000 0.649 626 A CB -0.625 18.418 19.000 0.073 0.000 0.818 626 A HN 0.660 nan 8.150 nan 0.000 0.458 627 E N -0.143 120.000 120.200 -0.096 0.000 2.150 627 E HA -0.217 4.135 4.350 0.003 0.000 0.193 627 E C 1.596 178.138 176.600 -0.097 0.000 0.985 627 E CA 1.334 57.704 56.400 -0.049 0.000 0.814 627 E CB -0.668 29.011 29.700 -0.036 0.000 0.752 627 E HN 0.821 nan 8.360 nan 0.000 0.466 628 N N -0.050 118.497 118.700 -0.255 0.000 2.188 628 N HA -0.083 4.659 4.740 0.003 0.000 0.184 628 N C 1.385 176.814 175.510 -0.135 0.000 1.018 628 N CA 0.997 53.897 53.050 -0.249 0.000 0.858 628 N CB -0.147 38.107 38.487 -0.387 0.000 0.989 628 N HN 0.098 nan 8.380 nan 0.000 0.426 629 F N 1.394 121.302 119.950 -0.069 0.000 2.234 629 F HA -0.006 4.523 4.527 0.003 0.000 0.296 629 F C 1.882 177.611 175.800 -0.118 0.000 1.089 629 F CA 0.493 58.371 58.000 -0.203 0.000 1.343 629 F CB -0.605 38.301 39.000 -0.157 0.000 1.040 629 F HN -0.089 nan 8.300 nan 0.000 0.498 630 D N -0.409 120.127 120.400 0.227 0.000 2.378 630 D HA -0.085 4.556 4.640 0.003 0.000 0.222 630 D C 2.212 178.607 176.300 0.158 0.000 0.980 630 D CA 0.504 54.659 54.000 0.257 0.000 0.907 630 D CB -0.137 40.800 40.800 0.227 0.000 0.899 630 D HN 0.083 nan 8.370 nan 0.000 0.527 631 R N -0.624 119.929 120.500 0.088 0.000 2.334 631 R HA 0.045 4.386 4.340 0.003 0.000 0.212 631 R C 1.253 177.565 176.300 0.020 0.000 0.897 631 R CA -0.142 55.982 56.100 0.040 0.000 1.056 631 R CB -0.031 30.271 30.300 0.003 0.000 1.046 631 R HN 0.133 nan 8.270 nan 0.000 0.513 632 F N 0.255 120.100 119.950 -0.175 0.000 2.164 632 F HA 0.049 4.578 4.527 0.003 0.000 0.287 632 F C 1.071 176.758 175.800 -0.189 0.000 1.086 632 F CA 0.947 58.779 58.000 -0.279 0.000 1.249 632 F CB -0.335 38.330 39.000 -0.558 0.000 1.059 632 F HN -0.146 nan 8.300 nan 0.000 0.490 633 F N -0.257 120.007 119.950 0.523 0.000 2.771 633 F HA 0.066 4.594 4.527 0.003 0.000 0.299 633 F C 2.264 178.176 175.800 0.187 0.000 1.177 633 F CA 0.834 59.053 58.000 0.364 0.000 1.450 633 F CB -1.786 37.402 39.000 0.312 0.000 1.114 633 F HN -0.032 nan 8.300 nan 0.000 0.587 634 T N -0.134 114.554 114.554 0.222 0.000 3.188 634 T HA 0.140 4.492 4.350 0.003 0.000 0.250 634 T C 0.671 175.378 174.700 0.011 0.000 1.077 634 T CA -0.103 62.065 62.100 0.113 0.000 0.967 634 T CB -0.286 68.626 68.868 0.073 0.000 1.006 634 T HN 0.123 nan 8.240 nan 0.000 0.552 635 R N 0.724 121.199 120.500 -0.043 0.000 2.711 635 R HA 0.415 4.756 4.340 0.003 0.000 0.284 635 R C -1.027 175.129 176.300 -0.240 0.000 0.968 635 R CA -0.464 55.462 56.100 -0.289 0.000 0.924 635 R CB 0.515 30.488 30.300 -0.546 0.000 1.162 635 R HN 0.471 nan 8.270 nan 0.000 0.465 636 H N -0.067 119.029 119.070 0.042 0.000 4.195 636 H HA -0.103 4.455 4.556 0.003 0.000 0.278 636 H C -2.511 172.861 175.328 0.072 0.000 0.655 636 H CA 0.003 56.083 56.048 0.053 0.000 0.780 636 H CB -0.798 28.998 29.762 0.057 0.000 1.212 636 H HN 0.616 nan 8.280 nan 0.000 0.312 637 P HA 0.079 nan 4.420 nan 0.000 0.272 637 P C -1.938 175.454 177.300 0.153 0.000 1.223 637 P CA -1.335 61.847 63.100 0.137 0.000 0.784 637 P CB 0.491 32.259 31.700 0.113 0.000 0.923 638 P HA 0.028 nan 4.420 nan 0.000 0.258 638 P C -0.118 177.347 177.300 0.274 0.000 1.559 638 P CA 0.205 63.412 63.100 0.178 0.000 0.855 638 P CB -0.251 31.546 31.700 0.160 0.000 1.594 639 V N -3.398 116.662 119.914 0.244 0.000 3.007 639 V HA 0.503 4.625 4.120 0.003 0.000 0.311 639 V C -0.113 176.132 176.094 0.253 0.000 1.120 639 V CA -1.303 61.173 62.300 0.294 0.000 0.980 639 V CB 2.223 34.153 31.823 0.179 0.000 1.033 639 V HN -0.155 nan 8.190 nan 0.000 0.429 643 P HA 0.131 nan 4.420 nan 0.000 0.260 643 P C -0.487 176.828 177.300 0.025 0.000 1.172 643 P CA 0.490 63.611 63.100 0.035 0.000 0.760 643 P CB 0.500 32.222 31.700 0.037 0.000 0.773 644 D N 3.167 123.579 120.400 0.020 0.000 2.392 644 D HA 0.014 4.656 4.640 0.003 0.000 0.228 644 D C 0.661 176.969 176.300 0.014 0.000 1.074 644 D CA -0.452 53.557 54.000 0.015 0.000 0.838 644 D CB 1.069 41.876 40.800 0.013 0.000 1.067 644 D HN 0.185 nan 8.370 nan 0.000 0.511 645 Q N 2.737 122.545 119.800 0.013 0.000 2.170 645 Q HA -0.185 4.157 4.340 0.003 0.000 0.203 645 Q C 1.427 177.434 176.000 0.012 0.000 0.976 645 Q CA 1.007 56.818 55.803 0.013 0.000 0.858 645 Q CB -0.179 28.566 28.738 0.011 0.000 0.907 645 Q HN 0.617 nan 8.270 nan 0.000 0.433 646 E N 0.680 120.886 120.200 0.010 0.000 2.130 646 E HA -0.138 4.214 4.350 0.003 0.000 0.196 646 E C 1.741 178.347 176.600 0.010 0.000 0.998 646 E CA 1.312 57.718 56.400 0.009 0.000 0.806 646 E CB 0.084 29.788 29.700 0.007 0.000 0.738 646 E HN 0.203 nan 8.360 nan 0.000 0.459 647 V N 0.032 119.953 119.914 0.010 0.000 2.575 647 V HA -0.043 4.079 4.120 0.003 0.000 0.242 647 V C 2.293 178.398 176.094 0.017 0.000 1.045 647 V CA 1.071 63.378 62.300 0.012 0.000 1.065 647 V CB -0.370 31.458 31.823 0.009 0.000 0.717 647 V HN 0.247 nan 8.190 nan 0.000 0.467 648 I N 1.625 122.204 120.570 0.016 0.000 2.315 648 I HA -0.291 3.881 4.170 0.003 0.000 0.251 648 I C 2.619 178.750 176.117 0.023 0.000 1.125 648 I CA 1.968 63.280 61.300 0.020 0.000 1.392 648 I CB -0.443 37.568 38.000 0.017 0.000 1.065 648 I HN 0.427 nan 8.210 nan 0.000 0.424 649 R N 0.496 121.008 120.500 0.019 0.000 2.307 649 R HA -0.001 4.340 4.340 0.003 0.000 0.199 649 R C 0.916 177.228 176.300 0.020 0.000 1.000 649 R CA 1.128 57.239 56.100 0.018 0.000 1.023 649 R CB -0.454 29.854 30.300 0.014 0.000 0.908 649 R HN 0.292 nan 8.270 nan 0.000 0.473 650 N N -0.010 118.703 118.700 0.022 0.000 2.177 650 N HA 0.277 5.019 4.740 0.003 0.000 0.218 650 N C -0.814 174.715 175.510 0.031 0.000 1.182 650 N CA -0.227 52.836 53.050 0.022 0.000 0.882 650 N CB 0.819 39.315 38.487 0.016 0.000 1.052 650 N HN 0.113 nan 8.380 nan 0.000 0.519 651 I N 0.644 121.241 120.570 0.045 0.000 2.352 651 I HA 0.061 4.232 4.170 0.003 0.000 0.290 651 I C 0.138 176.304 176.117 0.082 0.000 1.036 651 I CA -0.442 60.903 61.300 0.074 0.000 1.336 651 I CB 0.822 38.878 38.000 0.093 0.000 1.407 651 I HN -0.011 nan 8.210 nan 0.000 0.497 652 D N 6.349 126.791 120.400 0.070 0.000 2.541 652 D HA -0.018 4.623 4.640 0.003 0.000 0.231 652 D C 1.310 177.659 176.300 0.082 0.000 1.163 652 D CA -0.043 53.982 54.000 0.041 0.000 1.077 652 D CB 0.566 41.358 40.800 -0.013 0.000 1.110 652 D HN 0.351 nan 8.370 nan 0.000 0.499 653 Q N 0.884 120.762 119.800 0.129 0.000 2.325 653 Q HA -0.202 4.140 4.340 0.003 0.000 0.211 653 Q C 1.939 178.037 176.000 0.163 0.000 0.988 653 Q CA 1.252 57.175 55.803 0.200 0.000 0.887 653 Q CB -0.530 28.283 28.738 0.126 0.000 0.915 653 Q HN 0.608 nan 8.270 nan 0.000 0.440 654 S N 0.056 115.796 115.700 0.067 0.000 2.474 654 S HA -0.090 4.382 4.470 0.003 0.000 0.235 654 S C 1.284 175.865 174.600 -0.032 0.000 0.997 654 S CA 0.505 58.723 58.200 0.031 0.000 0.949 654 S CB -0.040 63.166 63.200 0.010 0.000 0.766 654 S HN 0.341 nan 8.310 nan 0.000 0.517 655 E N -0.143 119.968 120.200 -0.148 0.000 2.320 655 E HA 0.193 4.545 4.350 0.003 0.000 0.189 655 E C -0.664 175.502 176.600 -0.722 0.000 1.100 655 E CA -0.063 56.096 56.400 -0.402 0.000 1.009 655 E CB -0.010 29.372 29.700 -0.529 0.000 1.145 655 E HN 0.665 nan 8.360 nan 0.000 0.454 656 F N -0.401 119.548 119.950 -0.002 0.000 3.031 656 F HA 0.156 4.684 4.527 0.003 0.000 0.365 656 F C 0.350 176.191 175.800 0.069 0.000 1.128 656 F CA -0.526 57.462 58.000 -0.018 0.000 1.068 656 F CB 0.556 39.486 39.000 -0.117 0.000 1.280 656 F HN -0.142 nan 8.300 nan 0.000 0.529 657 E N 0.494 120.811 120.200 0.194 0.000 2.415 657 E HA 0.346 4.698 4.350 0.003 0.000 0.262 657 E C 1.275 177.987 176.600 0.187 0.000 1.038 657 E CA 0.924 57.427 56.400 0.171 0.000 0.921 657 E CB 0.286 30.048 29.700 0.105 0.000 0.950 657 E HN 0.399 nan 8.360 nan 0.000 0.438 658 G N 1.964 110.874 108.800 0.183 0.000 2.136 658 G HA2 -0.304 3.658 3.960 0.003 0.000 0.242 658 G HA3 -0.304 3.658 3.960 0.003 0.000 0.242 658 G C -0.176 174.851 174.900 0.211 0.000 0.989 658 G CA 0.075 45.270 45.100 0.159 0.000 0.682 658 G HN 0.434 nan 8.290 nan 0.000 0.522 662 V N 4.884 124.072 119.914 -1.210 0.000 2.569 662 V HA 0.294 4.415 4.120 0.003 0.000 0.301 662 V C -0.227 175.138 176.094 -1.215 0.000 1.044 662 V CA -0.971 60.718 62.300 -1.017 0.000 0.874 662 V CB 1.591 33.104 31.823 -0.517 0.000 1.002 662 V HN 0.859 nan 8.190 nan 0.000 0.424 663 N N 2.259 120.422 118.700 -0.896 0.000 2.345 663 N HA 0.001 4.743 4.740 0.003 0.000 0.243 663 N C 0.494 175.928 175.510 -0.127 0.000 1.246 663 N CA 0.328 53.185 53.050 -0.321 0.000 0.863 663 N CB 0.601 39.117 38.487 0.049 0.000 1.096 663 N HN 0.678 nan 8.380 nan 0.000 0.446 664 S N 1.703 117.416 115.700 0.022 0.000 2.749 664 S HA 0.143 4.615 4.470 0.003 0.000 0.246 664 S C -0.185 174.472 174.600 0.095 0.000 1.023 664 S CA -0.491 57.738 58.200 0.048 0.000 1.012 664 S CB 0.384 63.608 63.200 0.041 0.000 0.942 664 S HN 0.690 nan 8.310 nan 0.000 0.531 665 E N -0.003 120.280 120.200 0.139 0.000 2.712 665 E HA 0.196 4.548 4.350 0.003 0.000 0.221 665 E C -0.435 176.246 176.600 0.134 0.000 0.943 665 E CA -0.377 56.091 56.400 0.113 0.000 1.259 665 E CB 0.416 30.166 29.700 0.084 0.000 1.167 665 E HN 0.378 nan 8.360 nan 0.000 0.569 666 F N 2.417 122.400 119.950 0.054 0.000 2.604 666 F HA -0.076 4.453 4.527 0.003 0.000 0.390 666 F C -0.251 175.570 175.800 0.036 0.000 1.053 666 F CA 0.735 58.772 58.000 0.062 0.000 1.256 666 F CB 0.374 39.445 39.000 0.118 0.000 0.996 666 F HN -0.107 nan 8.300 nan 0.000 0.564 667 L N 7.119 127.997 121.223 -0.574 0.000 2.341 667 L HA 0.451 4.793 4.340 0.003 0.000 0.278 667 L C -0.601 175.971 176.870 -0.497 0.000 1.005 667 L CA -0.931 53.690 54.840 -0.364 0.000 0.818 667 L CB 1.797 43.700 42.059 -0.259 0.000 1.259 667 L HN 0.599 nan 8.230 nan 0.000 0.418 668 K N 2.299 122.596 120.400 -0.173 0.000 2.350 668 K HA 0.761 5.082 4.320 0.003 0.000 0.241 668 K C -2.359 174.209 176.600 -0.054 0.000 0.994 668 K CA -1.586 54.660 56.287 -0.069 0.000 0.839 668 K CB 0.589 33.160 32.500 0.118 0.000 1.244 668 K HN 0.337 nan 8.250 nan 0.000 0.443 669 P HA 0.000 nan 4.420 nan 0.000 0.216 669 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 669 P CB 0.000 31.672 31.700 -0.047 0.000 0.726