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 3mwe_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAKAISEQTG KELLYKFICT TSAIQNRFKY ARVTPDTDWA RLLQDHPWLL DATA SEQUENCE SQNLVVKPDQ LIKRRGKLGL VGVNLTLDGV KSWLKPRLGQ EATVGKATGF DATA SEQUENCE LKNFLIEPFV PHSQAEEFYV CIYATREGDY VLFHHEGGVD VGDVDAKAQK DATA SEQUENCE LLVGVDEKLN PEDIKKHLLV HAPEDKKEIL ASFISGLFNF YEDLYFTYLE DATA SEQUENCE INPLVVTKDG VYVLDLAAKV DATADYICKV KWGDIEFPPP FGREAYPEEA DATA SEQUENCE YIADLDAKSG ASLKLTLLNP KGRIWTMVAG GGASVVYSDT ICDLGGVNEL DATA SEQUENCE ANYGEYSGAP SEQQTYDYAK TILSLMTREK HPDGKILIIG GSIANFTNVA DATA SEQUENCE ATFKGIVRAI RDYQGPLKEH EVTIFVRRGG PNYQEGLRVM GEVGKTTGIP DATA SEQUENCE IHVFGTETHM TAIVGMALGH RPIP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.541 174.600 -0.099 0.000 1.055 2 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 2 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 3 A N 1.143 123.918 122.820 -0.076 0.000 2.401 3 A HA 0.696 5.019 4.320 0.005 0.000 0.259 3 A C -0.088 177.396 177.584 -0.168 0.000 1.103 3 A CA -0.310 51.669 52.037 -0.098 0.000 0.789 3 A CB 0.062 19.050 19.000 -0.020 0.000 1.035 3 A HN 0.697 nan 8.150 nan 0.000 0.491 4 K N 1.443 121.687 120.400 -0.260 0.000 2.427 4 K HA 0.580 4.903 4.320 0.005 0.000 0.252 4 K C -0.327 176.208 176.600 -0.109 0.000 0.931 4 K CA -0.578 55.538 56.287 -0.283 0.000 0.793 4 K CB 2.338 34.414 32.500 -0.707 0.000 1.211 4 K HN 0.842 nan 8.250 nan 0.000 0.426 5 A N 3.273 126.088 122.820 -0.009 0.000 2.466 5 A HA 0.407 4.730 4.320 0.005 0.000 0.238 5 A C 0.245 177.908 177.584 0.132 0.000 1.074 5 A CA -0.188 51.886 52.037 0.062 0.000 0.774 5 A CB -0.230 18.803 19.000 0.054 0.000 1.015 5 A HN 0.790 nan 8.150 nan 0.000 0.498 6 I N -0.837 119.796 120.570 0.105 0.000 2.846 6 I HA 0.673 4.846 4.170 0.005 0.000 0.307 6 I C 0.333 176.483 176.117 0.055 0.000 1.053 6 I CA -0.699 60.640 61.300 0.066 0.000 1.050 6 I CB 2.057 40.052 38.000 -0.008 0.000 1.239 6 I HN 0.668 nan 8.210 nan 0.000 0.439 7 S N 1.353 117.063 115.700 0.018 0.000 2.580 7 S HA 0.045 4.517 4.470 0.005 0.000 0.266 7 S C 0.892 175.499 174.600 0.011 0.000 1.354 7 S CA 0.207 58.414 58.200 0.012 0.000 1.008 7 S CB 1.199 64.393 63.200 -0.010 0.000 0.898 7 S HN 0.931 nan 8.310 nan 0.000 0.555 8 E N 0.411 120.611 120.200 -0.001 0.000 2.110 8 E HA -0.275 4.078 4.350 0.005 0.000 0.193 8 E C 2.109 178.656 176.600 -0.088 0.000 0.988 8 E CA 1.396 57.785 56.400 -0.018 0.000 0.804 8 E CB -0.210 29.478 29.700 -0.020 0.000 0.745 8 E HN 0.849 nan 8.360 nan 0.000 0.458 9 Q N -0.291 119.436 119.800 -0.121 0.000 2.079 9 Q HA -0.139 4.204 4.340 0.005 0.000 0.200 9 Q C 1.938 177.834 176.000 -0.172 0.000 0.974 9 Q CA 1.974 57.624 55.803 -0.255 0.000 0.840 9 Q CB 0.007 28.622 28.738 -0.205 0.000 0.898 9 Q HN 0.244 nan 8.270 nan 0.000 0.430 10 T N -0.153 114.364 114.554 -0.061 0.000 2.708 10 T HA -0.127 4.226 4.350 0.005 0.000 0.266 10 T C 1.618 176.353 174.700 0.058 0.000 1.037 10 T CA 1.291 63.391 62.100 -0.001 0.000 1.146 10 T CB -0.710 68.138 68.868 -0.033 0.000 0.865 10 T HN 0.601 nan 8.240 nan 0.000 0.435 11 G N 1.263 110.106 108.800 0.071 0.000 2.418 11 G HA2 -0.202 3.761 3.960 0.005 0.000 0.217 11 G HA3 -0.202 3.761 3.960 0.005 0.000 0.217 11 G C 1.635 176.568 174.900 0.056 0.000 1.158 11 G CA 0.711 45.923 45.100 0.186 0.000 0.771 11 G HN 0.413 nan 8.290 nan 0.000 0.545 12 K N -0.035 120.281 120.400 -0.140 0.000 2.057 12 K HA -0.031 4.292 4.320 0.005 0.000 0.206 12 K C 2.372 178.735 176.600 -0.396 0.000 1.050 12 K CA 1.154 57.186 56.287 -0.426 0.000 0.935 12 K CB -0.101 32.132 32.500 -0.444 0.000 0.715 12 K HN 0.431 nan 8.250 nan 0.000 0.439 13 E N 0.961 121.128 120.200 -0.054 0.000 2.051 13 E HA -0.189 4.164 4.350 0.005 0.000 0.192 13 E C 1.969 178.715 176.600 0.242 0.000 0.991 13 E CA 0.963 57.516 56.400 0.255 0.000 0.799 13 E CB 0.016 29.916 29.700 0.334 0.000 0.748 13 E HN 0.184 nan 8.360 nan 0.000 0.449 14 L N 0.700 122.102 121.223 0.297 0.000 2.042 14 L HA -0.210 4.133 4.340 0.005 0.000 0.210 14 L C 2.704 179.820 176.870 0.410 0.000 1.076 14 L CA 0.966 56.150 54.840 0.572 0.000 0.749 14 L CB -0.396 42.123 42.059 0.767 0.000 0.893 14 L HN 0.319 nan 8.230 nan 0.000 0.432 15 L N -1.537 119.649 121.223 -0.061 0.000 1.994 15 L HA -0.271 4.071 4.340 0.005 0.000 0.208 15 L C 2.664 179.268 176.870 -0.443 0.000 1.071 15 L CA 1.466 55.852 54.840 -0.757 0.000 0.745 15 L CB -0.317 41.286 42.059 -0.760 0.000 0.892 15 L HN 0.126 nan 8.230 nan 0.000 0.431 16 Y N 0.574 120.687 120.300 -0.311 0.000 2.224 16 Y HA -0.252 4.301 4.550 0.005 0.000 0.289 16 Y C 2.580 178.288 175.900 -0.320 0.000 1.146 16 Y CA 1.269 59.070 58.100 -0.498 0.000 1.182 16 Y CB -0.645 37.170 38.460 -1.074 0.000 0.983 16 Y HN 0.207 nan 8.280 nan 0.000 0.524 17 K N -1.512 118.884 120.400 -0.006 0.000 2.103 17 K HA -0.077 4.246 4.320 0.005 0.000 0.204 17 K C 1.072 177.449 176.600 -0.372 0.000 1.052 17 K CA 1.456 57.632 56.287 -0.185 0.000 0.945 17 K CB -0.174 31.980 32.500 -0.577 0.000 0.722 17 K HN 0.204 nan 8.250 nan 0.000 0.443 18 F N -0.259 119.778 119.950 0.145 0.000 2.746 18 F HA 0.285 4.815 4.527 0.005 0.000 0.313 18 F C 0.726 176.585 175.800 0.099 0.000 1.095 18 F CA -0.786 57.328 58.000 0.190 0.000 1.224 18 F CB 0.420 39.659 39.000 0.399 0.000 1.060 18 F HN -0.134 nan 8.300 nan 0.000 0.584 19 I N 1.138 121.713 120.570 0.009 0.000 2.556 19 I HA 0.066 4.239 4.170 0.005 0.000 0.284 19 I C -0.678 175.434 176.117 -0.007 0.000 1.114 19 I CA 0.076 61.319 61.300 -0.095 0.000 1.418 19 I CB 0.362 38.150 38.000 -0.354 0.000 1.394 19 I HN 0.034 nan 8.210 nan 0.000 0.552 20 C N 5.979 125.292 119.300 0.021 0.000 2.251 20 C HA 0.588 5.051 4.460 0.005 0.000 0.323 20 C C 0.259 175.242 174.990 -0.013 0.000 1.241 20 C CA -0.233 58.798 59.018 0.022 0.000 1.601 20 C CB 0.128 27.898 27.740 0.050 0.000 2.251 20 C HN 0.787 nan 8.230 nan 0.000 0.488 21 T N 0.812 115.357 114.554 -0.015 0.000 2.982 21 T HA 0.341 4.694 4.350 0.005 0.000 0.321 21 T C 0.946 175.646 174.700 0.000 0.000 1.229 21 T CA 0.024 62.115 62.100 -0.015 0.000 1.044 21 T CB 1.346 70.197 68.868 -0.028 0.000 1.184 21 T HN 0.679 nan 8.240 nan 0.000 0.477 22 T N 0.540 115.094 114.554 0.001 0.000 3.023 22 T HA 0.099 4.452 4.350 0.005 0.000 0.266 22 T C 1.214 175.915 174.700 0.001 0.000 1.093 22 T CA 0.723 62.823 62.100 -0.001 0.000 1.129 22 T CB -0.419 68.447 68.868 -0.005 0.000 0.899 22 T HN 0.802 nan 8.240 nan 0.000 0.491 23 S N 1.774 117.486 115.700 0.020 0.000 2.465 23 S HA 0.563 5.036 4.470 0.005 0.000 0.280 23 S C 0.358 174.964 174.600 0.011 0.000 1.232 23 S CA -0.697 57.520 58.200 0.027 0.000 1.066 23 S CB 0.325 63.576 63.200 0.085 0.000 0.929 23 S HN 0.641 nan 8.310 nan 0.000 0.494 24 A N 5.409 128.210 122.820 -0.032 0.000 2.505 24 A HA 0.384 4.707 4.320 0.005 0.000 0.271 24 A C 0.312 177.827 177.584 -0.115 0.000 1.112 24 A CA -0.419 51.578 52.037 -0.068 0.000 0.781 24 A CB -0.558 18.394 19.000 -0.080 0.000 1.059 24 A HN 0.916 nan 8.150 nan 0.000 0.508 25 I N 3.337 123.843 120.570 -0.107 0.000 2.331 25 I HA 0.174 4.346 4.170 0.005 0.000 0.292 25 I C 0.130 176.081 176.117 -0.277 0.000 0.998 25 I CA -0.516 60.690 61.300 -0.157 0.000 1.267 25 I CB 1.236 39.224 38.000 -0.019 0.000 1.386 25 I HN 0.625 nan 8.210 nan 0.000 0.476 26 Q N 4.483 124.001 119.800 -0.469 0.000 2.212 26 Q HA 0.298 4.640 4.340 0.005 0.000 0.238 26 Q C 0.228 175.968 176.000 -0.434 0.000 0.955 26 Q CA -0.540 54.937 55.803 -0.544 0.000 0.906 26 Q CB 0.769 28.892 28.738 -1.026 0.000 1.215 26 Q HN 0.523 nan 8.270 nan 0.000 0.478 27 N N 0.219 118.716 118.700 -0.339 0.000 2.708 27 N HA -0.199 4.544 4.740 0.005 0.000 0.249 27 N C -0.852 174.302 175.510 -0.594 0.000 1.097 27 N CA 0.728 53.573 53.050 -0.341 0.000 0.710 27 N CB -0.903 37.486 38.487 -0.163 0.000 1.032 27 N HN 0.431 nan 8.380 nan 0.000 0.551 28 R N -0.323 119.738 120.500 -0.732 0.000 2.538 28 R HA -0.008 4.334 4.340 0.005 0.000 0.282 28 R C 0.654 176.419 176.300 -0.892 0.000 1.009 28 R CA 0.294 55.620 56.100 -1.291 0.000 1.063 28 R CB -0.126 29.671 30.300 -0.839 0.000 0.945 28 R HN 0.218 nan 8.270 nan 0.000 0.414 29 F N -0.506 118.923 119.950 -0.868 0.000 2.825 29 F HA -0.288 4.242 4.527 0.005 0.000 0.358 29 F C 0.421 175.752 175.800 -0.782 0.000 0.639 29 F CA 0.867 58.530 58.000 -0.563 0.000 1.153 29 F CB -0.927 37.854 39.000 -0.366 0.000 1.610 29 F HN 0.488 nan 8.300 nan 0.000 0.305 30 K N 2.013 122.078 120.400 -0.557 0.000 2.083 30 K HA 0.298 4.621 4.320 0.005 0.000 0.246 30 K C -0.640 175.727 176.600 -0.389 0.000 1.160 30 K CA 0.246 56.024 56.287 -0.848 0.000 1.060 30 K CB -0.591 31.311 32.500 -0.998 0.000 1.417 30 K HN 0.503 nan 8.250 nan 0.000 0.329 31 Y N -1.951 118.447 120.300 0.162 0.000 2.519 31 Y HA 0.638 5.190 4.550 0.005 0.000 0.336 31 Y C -1.193 174.925 175.900 0.365 0.000 1.089 31 Y CA -1.664 56.637 58.100 0.336 0.000 1.025 31 Y CB 0.981 39.574 38.460 0.222 0.000 1.318 31 Y HN 0.179 nan 8.280 nan 0.000 0.452 32 A N 3.586 126.622 122.820 0.360 0.000 2.356 32 A HA 0.776 5.099 4.320 0.005 0.000 0.310 32 A C -1.007 176.588 177.584 0.018 0.000 1.075 32 A CA -1.075 50.883 52.037 -0.132 0.000 0.746 32 A CB 1.483 20.113 19.000 -0.617 0.000 1.221 32 A HN 0.882 nan 8.150 nan 0.000 0.443 33 R N 1.880 122.393 120.500 0.021 0.000 2.349 33 R HA 0.626 4.969 4.340 0.005 0.000 0.299 33 R C -1.499 174.787 176.300 -0.024 0.000 1.027 33 R CA -0.158 55.976 56.100 0.057 0.000 0.958 33 R CB 0.960 31.316 30.300 0.093 0.000 1.047 33 R HN 0.466 nan 8.270 nan 0.000 0.468 34 V N 3.829 123.775 119.914 0.053 0.000 2.577 34 V HA 0.358 4.481 4.120 0.005 0.000 0.303 34 V C 0.097 176.291 176.094 0.166 0.000 1.042 34 V CA -0.619 61.692 62.300 0.019 0.000 0.872 34 V CB 1.835 33.675 31.823 0.028 0.000 0.998 34 V HN 1.059 nan 8.190 nan 0.000 0.423 35 T N 1.926 116.546 114.554 0.109 0.000 2.807 35 T HA 0.578 4.931 4.350 0.005 0.000 0.277 35 T C -2.261 172.535 174.700 0.159 0.000 1.006 35 T CA -1.932 60.266 62.100 0.163 0.000 1.006 35 T CB 2.244 71.175 68.868 0.106 0.000 1.274 35 T HN 0.419 nan 8.240 nan 0.000 0.569 36 P HA 0.203 nan 4.420 nan 0.000 0.245 36 P C -0.030 177.332 177.300 0.104 0.000 1.212 36 P CA 0.507 63.686 63.100 0.131 0.000 0.774 36 P CB 0.062 31.821 31.700 0.097 0.000 0.999 37 D N -1.098 119.351 120.400 0.082 0.000 2.369 37 D HA 0.028 4.671 4.640 0.005 0.000 0.211 37 D C 0.382 176.712 176.300 0.050 0.000 1.077 37 D CA 0.415 54.452 54.000 0.061 0.000 0.842 37 D CB -0.409 40.416 40.800 0.042 0.000 0.947 37 D HN 0.033 nan 8.370 nan 0.000 0.509 38 T N 1.747 116.321 114.554 0.034 0.000 2.908 38 T HA -0.062 4.291 4.350 0.005 0.000 0.301 38 T C 0.132 174.814 174.700 -0.030 0.000 1.019 38 T CA 0.259 62.312 62.100 -0.079 0.000 1.152 38 T CB 0.820 69.514 68.868 -0.290 0.000 0.966 38 T HN -0.028 nan 8.240 nan 0.000 0.540 39 D N 2.209 122.576 120.400 -0.054 0.000 2.380 39 D HA 0.063 4.706 4.640 0.005 0.000 0.230 39 D C 0.067 176.361 176.300 -0.010 0.000 1.154 39 D CA -0.569 53.447 54.000 0.027 0.000 0.859 39 D CB 0.470 41.284 40.800 0.023 0.000 1.045 39 D HN 0.603 nan 8.370 nan 0.000 0.495 40 W N 3.052 124.357 121.300 0.009 0.000 2.595 40 W HA 0.032 4.695 4.660 0.005 0.000 0.257 40 W C 2.213 178.730 176.519 -0.004 0.000 1.267 40 W CA 0.544 57.889 57.345 -0.000 0.000 1.300 40 W CB 0.040 29.495 29.460 -0.008 0.000 1.120 40 W HN 0.612 nan 8.180 nan 0.000 0.618 41 A N 1.254 124.180 122.820 0.176 0.000 1.854 41 A HA -0.153 4.170 4.320 0.005 0.000 0.214 41 A C 2.086 179.699 177.584 0.050 0.000 1.192 41 A CA 1.668 53.767 52.037 0.103 0.000 0.611 41 A CB -0.690 18.355 19.000 0.075 0.000 0.832 41 A HN 0.385 nan 8.150 nan 0.000 0.442 42 R N -0.551 119.964 120.500 0.026 0.000 2.148 42 R HA 0.079 4.422 4.340 0.005 0.000 0.223 42 R C 1.882 178.172 176.300 -0.017 0.000 1.088 42 R CA 1.165 57.264 56.100 -0.002 0.000 0.985 42 R CB -0.752 29.546 30.300 -0.004 0.000 0.880 42 R HN 0.375 nan 8.270 nan 0.000 0.451 43 L N 1.207 122.408 121.223 -0.037 0.000 2.046 43 L HA -0.112 4.231 4.340 0.005 0.000 0.208 43 L C 2.113 178.994 176.870 0.018 0.000 1.077 43 L CA 1.389 56.206 54.840 -0.038 0.000 0.747 43 L CB -0.400 41.488 42.059 -0.284 0.000 0.896 43 L HN 0.256 nan 8.230 nan 0.000 0.432 44 L N -0.714 120.503 121.223 -0.011 0.000 2.072 44 L HA -0.140 4.202 4.340 0.005 0.000 0.205 44 L C 2.403 179.244 176.870 -0.047 0.000 1.079 44 L CA 1.644 56.469 54.840 -0.025 0.000 0.752 44 L CB -1.025 41.053 42.059 0.031 0.000 0.906 44 L HN 0.354 nan 8.230 nan 0.000 0.436 45 Q N -0.272 119.510 119.800 -0.030 0.000 2.297 45 Q HA -0.173 4.169 4.340 0.005 0.000 0.208 45 Q C 1.526 177.472 176.000 -0.090 0.000 0.981 45 Q CA 1.389 57.166 55.803 -0.044 0.000 0.876 45 Q CB -0.295 28.427 28.738 -0.026 0.000 0.921 45 Q HN 0.606 nan 8.270 nan 0.000 0.446 46 D N -0.994 119.326 120.400 -0.133 0.000 2.301 46 D HA -0.007 4.635 4.640 0.005 0.000 0.206 46 D C 0.094 176.073 176.300 -0.535 0.000 0.979 46 D CA 0.674 54.489 54.000 -0.308 0.000 0.874 46 D CB 0.179 40.770 40.800 -0.349 0.000 0.968 46 D HN 0.352 nan 8.370 nan 0.000 0.510 47 H N -0.154 118.789 119.070 -0.211 0.000 2.317 47 H HA 0.209 4.768 4.556 0.005 0.000 0.231 47 H C -1.720 173.259 175.328 -0.581 0.000 1.442 47 H CA -1.374 54.393 56.048 -0.468 0.000 1.336 47 H CB 1.140 30.465 29.762 -0.730 0.000 1.533 47 H HN -0.029 nan 8.280 nan 0.000 0.522 48 P HA -0.206 nan 4.420 nan 0.000 0.221 48 P C 1.423 178.690 177.300 -0.055 0.000 1.145 48 P CA 1.067 64.110 63.100 -0.094 0.000 0.795 48 P CB 0.023 31.719 31.700 -0.006 0.000 0.775 49 W N -0.071 121.269 121.300 0.068 0.000 2.468 49 W HA -0.040 4.623 4.660 0.005 0.000 0.262 49 W C 1.211 177.777 176.519 0.077 0.000 1.241 49 W CA -0.055 57.327 57.345 0.063 0.000 1.232 49 W CB -1.784 27.709 29.460 0.055 0.000 1.124 49 W HN -0.119 nan 8.180 nan 0.000 0.597 50 L N 0.913 121.884 121.223 -0.420 0.000 2.349 50 L HA -0.173 4.170 4.340 0.005 0.000 0.220 50 L C 2.380 179.242 176.870 -0.014 0.000 1.130 50 L CA 1.016 55.662 54.840 -0.323 0.000 0.791 50 L CB -0.388 41.404 42.059 -0.445 0.000 0.918 50 L HN 0.050 nan 8.230 nan 0.000 0.444 51 L N -2.469 118.771 121.223 0.028 0.000 2.556 51 L HA 0.053 4.396 4.340 0.005 0.000 0.226 51 L C 2.352 179.277 176.870 0.092 0.000 1.089 51 L CA 0.032 54.904 54.840 0.054 0.000 0.864 51 L CB 0.141 42.219 42.059 0.032 0.000 1.067 51 L HN 0.060 nan 8.230 nan 0.000 0.477 52 S N 0.043 115.827 115.700 0.139 0.000 2.399 52 S HA -0.085 4.387 4.470 0.005 0.000 0.231 52 S C 0.741 175.421 174.600 0.133 0.000 1.022 52 S CA 1.012 59.295 58.200 0.139 0.000 0.983 52 S CB -0.112 63.194 63.200 0.178 0.000 0.803 52 S HN 0.489 nan 8.310 nan 0.000 0.480 53 Q N 0.368 120.266 119.800 0.163 0.000 2.590 53 Q HA 0.380 4.723 4.340 0.005 0.000 0.295 53 Q C -1.752 174.344 176.000 0.160 0.000 0.973 53 Q CA -0.899 54.997 55.803 0.154 0.000 0.768 53 Q CB 0.235 29.073 28.738 0.168 0.000 1.479 53 Q HN -0.054 nan 8.270 nan 0.000 0.419 54 N N -0.126 118.662 118.700 0.147 0.000 2.415 54 N HA 0.509 5.251 4.740 0.005 0.000 0.248 54 N C -0.360 175.266 175.510 0.195 0.000 1.271 54 N CA 0.089 53.210 53.050 0.118 0.000 0.913 54 N CB 0.338 38.845 38.487 0.034 0.000 1.129 54 N HN 0.486 nan 8.380 nan 0.000 0.444 55 L N -0.414 120.892 121.223 0.138 0.000 2.257 55 L HA 0.711 5.054 4.340 0.005 0.000 0.257 55 L C -0.695 176.251 176.870 0.127 0.000 1.033 55 L CA -1.148 53.801 54.840 0.181 0.000 0.835 55 L CB 1.566 43.719 42.059 0.156 0.000 1.398 55 L HN 0.053 nan 8.230 nan 0.000 0.429 56 V N 1.167 121.163 119.914 0.137 0.000 2.638 56 V HA 0.549 4.672 4.120 0.005 0.000 0.306 56 V C -0.787 175.310 176.094 0.004 0.000 1.052 56 V CA -0.647 61.684 62.300 0.051 0.000 0.885 56 V CB 2.428 34.330 31.823 0.131 0.000 0.999 56 V HN 0.444 nan 8.190 nan 0.000 0.424 57 V N 5.958 125.775 119.914 -0.162 0.000 2.735 57 V HA 0.926 5.049 4.120 0.005 0.000 0.310 57 V C -0.858 175.128 176.094 -0.180 0.000 1.061 57 V CA -0.310 61.921 62.300 -0.115 0.000 0.913 57 V CB 1.776 33.523 31.823 -0.127 0.000 1.005 57 V HN 1.059 nan 8.190 nan 0.000 0.428 58 K N 4.752 125.247 120.400 0.158 0.000 2.625 58 K HA 0.604 4.927 4.320 0.005 0.000 0.284 58 K C -3.414 173.307 176.600 0.201 0.000 0.984 58 K CA -1.700 54.721 56.287 0.225 0.000 0.865 58 K CB 1.827 34.373 32.500 0.077 0.000 1.468 58 K HN 0.378 nan 8.250 nan 0.000 0.407 59 P HA 0.138 nan 4.420 nan 0.000 0.275 59 P C -1.125 176.041 177.300 -0.223 0.000 1.227 59 P CA 0.050 62.850 63.100 -0.501 0.000 0.781 59 P CB 0.496 31.873 31.700 -0.538 0.000 0.906 60 D N 2.047 122.327 120.400 -0.199 0.000 2.456 60 D HA 0.142 4.785 4.640 0.005 0.000 0.287 60 D C -0.318 175.934 176.300 -0.080 0.000 1.186 60 D CA -0.126 53.819 54.000 -0.091 0.000 0.916 60 D CB 0.000 40.777 40.800 -0.038 0.000 1.029 60 D HN 0.216 nan 8.370 nan 0.000 0.498 61 Q N 2.570 122.315 119.800 -0.092 0.000 2.038 61 Q HA 0.271 4.614 4.340 0.005 0.000 0.240 61 Q C 0.218 176.227 176.000 0.015 0.000 0.831 61 Q CA -0.246 55.542 55.803 -0.024 0.000 1.068 61 Q CB 0.867 29.597 28.738 -0.013 0.000 1.241 61 Q HN 0.445 nan 8.270 nan 0.000 0.435 62 L N 0.610 121.832 121.223 -0.001 0.000 3.730 62 L HA -0.219 4.124 4.340 0.005 0.000 0.410 62 L C -0.498 176.374 176.870 0.003 0.000 1.234 62 L CA 0.523 55.379 54.840 0.027 0.000 0.911 62 L CB -1.743 40.355 42.059 0.065 0.000 1.942 62 L HN 0.378 nan 8.230 nan 0.000 0.860 63 I N 0.463 120.982 120.570 -0.085 0.000 2.331 63 I HA 0.309 4.481 4.170 0.005 0.000 0.292 63 I C 0.831 176.914 176.117 -0.057 0.000 0.998 63 I CA -0.298 60.922 61.300 -0.133 0.000 1.267 63 I CB 1.284 39.089 38.000 -0.324 0.000 1.386 63 I HN 0.051 nan 8.210 nan 0.000 0.476 64 K N 5.352 125.740 120.400 -0.020 0.000 2.106 64 K HA 0.483 4.806 4.320 0.005 0.000 0.246 64 K C 0.179 176.783 176.600 0.006 0.000 0.987 64 K CA -0.694 55.599 56.287 0.011 0.000 0.904 64 K CB 1.225 33.742 32.500 0.030 0.000 1.071 64 K HN 0.490 nan 8.250 nan 0.000 0.453 65 R N 0.591 121.105 120.500 0.023 0.000 3.531 65 R HA -0.219 4.124 4.340 0.005 0.000 0.280 65 R C 0.813 177.125 176.300 0.019 0.000 1.130 65 R CA 0.562 56.675 56.100 0.022 0.000 0.757 65 R CB -1.541 28.769 30.300 0.015 0.000 1.218 65 R HN 0.607 nan 8.270 nan 0.000 0.454 66 R N -0.163 120.348 120.500 0.019 0.000 2.105 66 R HA -0.127 4.216 4.340 0.005 0.000 0.239 66 R C 2.459 178.792 176.300 0.054 0.000 1.135 66 R CA 1.753 57.868 56.100 0.026 0.000 0.967 66 R CB -0.208 30.105 30.300 0.023 0.000 0.861 66 R HN 0.514 nan 8.270 nan 0.000 0.442 67 G N 1.455 110.286 108.800 0.052 0.000 2.433 67 G HA2 -0.267 3.696 3.960 0.005 0.000 0.216 67 G HA3 -0.267 3.696 3.960 0.005 0.000 0.216 67 G C 1.124 176.056 174.900 0.053 0.000 1.186 67 G CA 0.656 45.791 45.100 0.058 0.000 0.779 67 G HN 0.251 nan 8.290 nan 0.000 0.543 68 K N 0.029 120.453 120.400 0.039 0.000 2.209 68 K HA 0.079 4.402 4.320 0.005 0.000 0.204 68 K C 1.991 178.611 176.600 0.035 0.000 1.048 68 K CA 0.591 56.896 56.287 0.030 0.000 0.940 68 K CB -0.167 32.343 32.500 0.018 0.000 0.729 68 K HN 0.287 nan 8.250 nan 0.000 0.451 69 L N -0.114 121.133 121.223 0.040 0.000 2.628 69 L HA 0.195 4.538 4.340 0.005 0.000 0.229 69 L C 0.738 177.648 176.870 0.065 0.000 1.137 69 L CA -0.073 54.791 54.840 0.041 0.000 0.909 69 L CB 0.093 42.168 42.059 0.026 0.000 1.137 69 L HN 0.324 nan 8.230 nan 0.000 0.470 70 G N 1.025 109.878 108.800 0.088 0.000 2.246 70 G HA2 -0.282 3.681 3.960 0.005 0.000 0.273 70 G HA3 -0.282 3.681 3.960 0.005 0.000 0.273 70 G C 0.365 175.392 174.900 0.212 0.000 1.055 70 G CA 0.129 45.309 45.100 0.134 0.000 0.851 70 G HN 0.373 nan 8.290 nan 0.000 0.500 71 L N -0.652 120.700 121.223 0.214 0.000 2.818 71 L HA 0.358 4.701 4.340 0.005 0.000 0.243 71 L C 0.356 177.494 176.870 0.447 0.000 1.185 71 L CA -0.161 54.874 54.840 0.325 0.000 0.988 71 L CB 0.798 42.955 42.059 0.163 0.000 1.292 71 L HN 0.133 nan 8.230 nan 0.000 0.519 72 V N -0.141 119.959 119.914 0.310 0.000 2.444 72 V HA 0.523 4.645 4.120 0.005 0.000 0.294 72 V C 0.499 176.488 176.094 -0.175 0.000 1.022 72 V CA -0.742 61.582 62.300 0.039 0.000 0.850 72 V CB 1.566 33.404 31.823 0.026 0.000 0.992 72 V HN 0.183 nan 8.190 nan 0.000 0.426 73 G N 3.597 111.844 108.800 -0.922 0.000 2.338 73 G HA2 0.520 4.483 3.960 0.005 0.000 0.295 73 G HA3 0.520 4.483 3.960 0.005 0.000 0.295 73 G C -0.684 173.933 174.900 -0.471 0.000 1.132 73 G CA -0.193 44.269 45.100 -1.064 0.000 0.922 73 G HN 0.538 nan 8.290 nan 0.000 0.427 74 V N 3.849 123.611 119.914 -0.253 0.000 2.417 74 V HA 0.358 4.481 4.120 0.005 0.000 0.291 74 V C 0.477 176.384 176.094 -0.312 0.000 1.024 74 V CA -0.805 61.398 62.300 -0.161 0.000 0.861 74 V CB 1.352 33.150 31.823 -0.040 0.000 0.985 74 V HN 0.940 nan 8.190 nan 0.000 0.436 75 N N 3.652 122.080 118.700 -0.453 0.000 2.753 75 N HA -0.163 4.580 4.740 0.005 0.000 0.252 75 N C -1.119 174.175 175.510 -0.359 0.000 1.071 75 N CA 0.624 53.199 53.050 -0.792 0.000 0.690 75 N CB -0.899 36.798 38.487 -1.316 0.000 0.906 75 N HN 0.660 nan 8.380 nan 0.000 0.552 76 L N -0.445 120.663 121.223 -0.193 0.000 2.303 76 L HA 0.620 4.962 4.340 0.005 0.000 0.266 76 L C 1.435 178.279 176.870 -0.044 0.000 1.011 76 L CA -0.769 54.005 54.840 -0.111 0.000 0.818 76 L CB 1.659 43.656 42.059 -0.102 0.000 1.326 76 L HN 0.331 nan 8.230 nan 0.000 0.435 77 T N -1.849 112.691 114.554 -0.024 0.000 2.824 77 T HA 0.169 4.522 4.350 0.005 0.000 0.277 77 T C 0.858 175.568 174.700 0.017 0.000 0.975 77 T CA -0.519 61.584 62.100 0.005 0.000 0.966 77 T CB 0.855 69.722 68.868 -0.001 0.000 1.054 77 T HN 0.450 nan 8.240 nan 0.000 0.533 78 L N 0.541 121.782 121.223 0.032 0.000 2.187 78 L HA -0.003 4.340 4.340 0.005 0.000 0.213 78 L C 1.880 178.748 176.870 -0.005 0.000 1.100 78 L CA 1.884 56.751 54.840 0.046 0.000 0.765 78 L CB -1.206 40.888 42.059 0.057 0.000 0.904 78 L HN 0.710 nan 8.230 nan 0.000 0.437 79 D N -0.701 119.684 120.400 -0.024 0.000 2.120 79 D HA -0.059 4.584 4.640 0.005 0.000 0.202 79 D C 2.097 178.369 176.300 -0.047 0.000 0.972 79 D CA 1.358 55.323 54.000 -0.059 0.000 0.837 79 D CB -0.441 40.332 40.800 -0.045 0.000 0.989 79 D HN 0.444 nan 8.370 nan 0.000 0.469 80 G N 0.795 109.585 108.800 -0.017 0.000 2.462 80 G HA2 -0.192 3.771 3.960 0.005 0.000 0.220 80 G HA3 -0.192 3.771 3.960 0.005 0.000 0.220 80 G C 1.821 176.749 174.900 0.047 0.000 1.121 80 G CA 0.629 45.735 45.100 0.009 0.000 0.758 80 G HN 0.207 nan 8.290 nan 0.000 0.559 81 V N 0.449 120.378 119.914 0.026 0.000 2.323 81 V HA -0.114 4.008 4.120 0.005 0.000 0.244 81 V C 2.765 178.902 176.094 0.072 0.000 1.041 81 V CA 2.124 64.463 62.300 0.065 0.000 1.025 81 V CB -0.398 31.474 31.823 0.082 0.000 0.656 81 V HN 0.327 nan 8.190 nan 0.000 0.451 82 K N 0.356 120.700 120.400 -0.093 0.000 2.063 82 K HA -0.210 4.112 4.320 0.005 0.000 0.208 82 K C 2.475 178.994 176.600 -0.136 0.000 1.048 82 K CA 1.853 57.973 56.287 -0.279 0.000 0.928 82 K CB -0.421 31.791 32.500 -0.480 0.000 0.713 82 K HN 0.486 nan 8.250 nan 0.000 0.442 83 S N 0.129 115.793 115.700 -0.059 0.000 2.383 83 S HA -0.193 4.280 4.470 0.005 0.000 0.227 83 S C 1.765 176.386 174.600 0.035 0.000 1.026 83 S CA 0.843 59.027 58.200 -0.026 0.000 0.981 83 S CB -0.345 62.849 63.200 -0.010 0.000 0.818 83 S HN 0.548 nan 8.310 nan 0.000 0.472 84 W N 1.396 122.644 121.300 -0.086 0.000 2.402 84 W HA 0.138 4.801 4.660 0.005 0.000 0.286 84 W C 1.739 178.204 176.519 -0.091 0.000 1.221 84 W CA 0.996 58.304 57.345 -0.062 0.000 1.257 84 W CB -0.102 29.337 29.460 -0.035 0.000 1.120 84 W HN 0.301 nan 8.180 nan 0.000 0.551 85 L N 0.255 121.537 121.223 0.099 0.000 2.270 85 L HA -0.066 4.277 4.340 0.005 0.000 0.210 85 L C 2.358 179.123 176.870 -0.175 0.000 1.104 85 L CA 0.823 55.603 54.840 -0.100 0.000 0.804 85 L CB -0.589 41.435 42.059 -0.060 0.000 0.937 85 L HN -0.150 nan 8.230 nan 0.000 0.450 86 K N 0.523 120.841 120.400 -0.136 0.000 2.015 86 K HA -0.209 4.113 4.320 0.005 0.000 0.216 86 K C -0.392 176.138 176.600 -0.117 0.000 1.052 86 K CA 1.905 58.122 56.287 -0.117 0.000 0.937 86 K CB -1.266 31.172 32.500 -0.105 0.000 0.719 86 K HN 0.269 nan 8.250 nan 0.000 0.446 87 P HA -0.078 nan 4.420 nan 0.000 0.223 87 P C 0.661 177.877 177.300 -0.139 0.000 1.151 87 P CA 1.244 64.257 63.100 -0.145 0.000 0.787 87 P CB 0.202 31.785 31.700 -0.194 0.000 0.788 88 R N -1.509 118.875 120.500 -0.193 0.000 2.119 88 R HA 0.250 4.592 4.340 0.005 0.000 0.202 88 R C 0.855 177.189 176.300 0.056 0.000 1.114 88 R CA -0.362 55.669 56.100 -0.116 0.000 1.089 88 R CB -0.757 29.366 30.300 -0.294 0.000 1.000 88 R HN 0.076 nan 8.270 nan 0.000 0.487 89 L N 1.952 123.164 121.223 -0.019 0.000 2.667 89 L HA -0.100 4.242 4.340 0.005 0.000 0.278 89 L C 0.678 177.641 176.870 0.156 0.000 1.217 89 L CA 1.176 56.088 54.840 0.120 0.000 0.935 89 L CB 0.453 42.508 42.059 -0.006 0.000 1.193 89 L HN 0.785 nan 8.230 nan 0.000 0.493 90 G N 2.439 111.381 108.800 0.237 0.000 2.179 90 G HA2 -0.222 3.741 3.960 0.005 0.000 0.260 90 G HA3 -0.222 3.741 3.960 0.005 0.000 0.260 90 G C 0.235 175.292 174.900 0.262 0.000 0.977 90 G CA -0.203 44.998 45.100 0.170 0.000 0.641 90 G HN 0.547 nan 8.290 nan 0.000 0.533 91 Q N 0.664 120.628 119.800 0.272 0.000 2.227 91 Q HA 0.472 4.815 4.340 0.005 0.000 0.245 91 Q C 0.372 176.550 176.000 0.296 0.000 0.926 91 Q CA -0.402 55.558 55.803 0.263 0.000 0.895 91 Q CB 1.062 29.878 28.738 0.129 0.000 1.230 91 Q HN 0.611 nan 8.270 nan 0.000 0.450 92 E N 0.243 120.545 120.200 0.171 0.000 2.383 92 E HA 0.445 4.797 4.350 0.005 0.000 0.264 92 E C -0.961 175.666 176.600 0.045 0.000 1.050 92 E CA -0.140 56.234 56.400 -0.042 0.000 0.896 92 E CB 0.963 30.545 29.700 -0.197 0.000 0.982 92 E HN 0.589 nan 8.360 nan 0.000 0.424 93 A N 2.164 125.040 122.820 0.093 0.000 2.556 93 A HA 0.608 4.931 4.320 0.005 0.000 0.294 93 A C -0.908 176.794 177.584 0.197 0.000 1.091 93 A CA -0.623 51.503 52.037 0.147 0.000 0.704 93 A CB 2.165 21.269 19.000 0.172 0.000 1.300 93 A HN 0.473 nan 8.150 nan 0.000 0.406 94 T N 0.856 115.497 114.554 0.145 0.000 2.848 94 T HA 0.615 4.968 4.350 0.005 0.000 0.285 94 T C -1.172 173.618 174.700 0.151 0.000 0.995 94 T CA -0.344 61.840 62.100 0.139 0.000 0.970 94 T CB 1.353 70.249 68.868 0.047 0.000 0.976 94 T HN 0.752 nan 8.240 nan 0.000 0.441 95 V N 2.816 122.853 119.914 0.204 0.000 2.567 95 V HA 0.718 4.841 4.120 0.005 0.000 0.298 95 V C 0.829 176.992 176.094 0.114 0.000 1.047 95 V CA 0.046 62.426 62.300 0.134 0.000 0.880 95 V CB 0.907 32.799 31.823 0.115 0.000 1.009 95 V HN 1.276 nan 8.190 nan 0.000 0.429 96 G N 5.241 114.079 108.800 0.063 0.000 2.583 96 G HA2 -0.302 3.660 3.960 0.005 0.000 0.292 96 G HA3 -0.302 3.660 3.960 0.005 0.000 0.292 96 G C 0.517 175.439 174.900 0.037 0.000 1.203 96 G CA 0.740 45.866 45.100 0.043 0.000 0.987 96 G HN 1.170 nan 8.290 nan 0.000 0.554 97 K N 0.378 120.793 120.400 0.026 0.000 2.493 97 K HA 0.704 5.026 4.320 0.005 0.000 0.207 97 K C 0.517 177.112 176.600 -0.008 0.000 1.033 97 K CA 0.571 56.861 56.287 0.006 0.000 1.161 97 K CB 0.774 33.272 32.500 -0.004 0.000 0.873 97 K HN 1.164 nan 8.250 nan 0.000 0.491 98 A N 0.991 123.819 122.820 0.014 0.000 2.292 98 A HA 0.472 4.794 4.320 0.005 0.000 0.319 98 A C -0.722 176.801 177.584 -0.101 0.000 1.206 98 A CA -0.478 51.525 52.037 -0.056 0.000 0.835 98 A CB 1.075 20.069 19.000 -0.011 0.000 1.164 98 A HN 0.225 nan 8.150 nan 0.000 0.505 99 T N 1.345 115.752 114.554 -0.245 0.000 2.807 99 T HA 0.756 5.109 4.350 0.005 0.000 0.279 99 T C 0.204 174.572 174.700 -0.553 0.000 0.993 99 T CA 0.105 62.037 62.100 -0.281 0.000 0.970 99 T CB 1.711 70.467 68.868 -0.187 0.000 0.950 99 T HN 1.294 nan 8.240 nan 0.000 0.441 100 G N 1.285 109.712 108.800 -0.622 0.000 2.649 100 G HA2 0.619 4.582 3.960 0.005 0.000 0.290 100 G HA3 0.619 4.582 3.960 0.005 0.000 0.290 100 G C -1.732 173.020 174.900 -0.247 0.000 1.426 100 G CA -0.784 43.930 45.100 -0.643 0.000 0.794 100 G HN 0.495 nan 8.290 nan 0.000 0.483 101 F N -0.005 119.974 119.950 0.047 0.000 2.427 101 F HA 0.425 4.955 4.527 0.005 0.000 0.352 101 F C 0.422 176.366 175.800 0.239 0.000 1.100 101 F CA -0.642 57.441 58.000 0.137 0.000 1.191 101 F CB 1.431 40.480 39.000 0.083 0.000 1.128 101 F HN -0.005 nan 8.300 nan 0.000 0.533 102 L N 5.072 126.546 121.223 0.417 0.000 2.363 102 L HA 0.168 4.510 4.340 0.005 0.000 0.286 102 L C 0.848 177.940 176.870 0.370 0.000 1.106 102 L CA 0.146 55.164 54.840 0.297 0.000 0.859 102 L CB 0.054 42.301 42.059 0.314 0.000 1.223 102 L HN 0.711 nan 8.230 nan 0.000 0.446 103 K N 0.828 121.378 120.400 0.250 0.000 2.517 103 K HA 0.247 4.570 4.320 0.005 0.000 0.210 103 K C 0.114 176.863 176.600 0.248 0.000 1.166 103 K CA -0.395 56.064 56.287 0.287 0.000 1.030 103 K CB 0.500 33.120 32.500 0.201 0.000 0.974 103 K HN 0.325 nan 8.250 nan 0.000 0.585 104 N N 0.598 119.341 118.700 0.071 0.000 2.519 104 N HA 0.377 5.119 4.740 0.005 0.000 0.286 104 N C -1.938 173.507 175.510 -0.107 0.000 1.079 104 N CA -0.517 52.573 53.050 0.067 0.000 0.878 104 N CB 0.897 39.402 38.487 0.030 0.000 1.375 104 N HN 0.001 nan 8.380 nan 0.000 0.514 105 F N 2.041 122.057 119.950 0.110 0.000 2.561 105 F HA 0.600 5.130 4.527 0.005 0.000 0.321 105 F C -0.611 175.244 175.800 0.092 0.000 1.065 105 F CA -0.926 57.149 58.000 0.125 0.000 0.934 105 F CB 1.511 40.625 39.000 0.189 0.000 1.215 105 F HN 0.197 nan 8.300 nan 0.000 0.471 106 L N 3.529 124.907 121.223 0.258 0.000 2.333 106 L HA 0.607 4.950 4.340 0.005 0.000 0.280 106 L C -0.854 176.140 176.870 0.207 0.000 1.004 106 L CA -0.514 54.440 54.840 0.189 0.000 0.820 106 L CB 1.286 43.414 42.059 0.115 0.000 1.247 106 L HN 0.393 nan 8.230 nan 0.000 0.416 107 I N 3.924 124.619 120.570 0.209 0.000 2.377 107 I HA 0.467 4.640 4.170 0.005 0.000 0.293 107 I C -0.235 176.086 176.117 0.340 0.000 0.987 107 I CA -0.465 60.966 61.300 0.219 0.000 1.185 107 I CB 1.451 39.548 38.000 0.162 0.000 1.341 107 I HN 0.585 nan 8.210 nan 0.000 0.455 108 E N 6.050 126.437 120.200 0.311 0.000 2.416 108 E HA 0.445 4.798 4.350 0.005 0.000 0.273 108 E C -2.669 174.106 176.600 0.292 0.000 0.935 108 E CA -2.125 54.464 56.400 0.315 0.000 0.784 108 E CB 2.120 31.946 29.700 0.210 0.000 1.301 108 E HN 0.259 nan 8.360 nan 0.000 0.454 109 P HA -0.004 nan 4.420 nan 0.000 0.268 109 P C -0.901 176.503 177.300 0.173 0.000 1.205 109 P CA -0.059 63.163 63.100 0.204 0.000 0.771 109 P CB 0.229 31.972 31.700 0.071 0.000 0.858 110 F N 4.323 124.309 119.950 0.060 0.000 2.495 110 F HA 0.209 4.739 4.527 0.005 0.000 0.365 110 F C -0.435 175.352 175.800 -0.021 0.000 1.090 110 F CA -0.058 57.954 58.000 0.020 0.000 1.235 110 F CB 0.416 39.428 39.000 0.020 0.000 1.119 110 F HN -0.007 nan 8.300 nan 0.000 0.562 111 V N 8.208 127.620 119.914 -0.838 0.000 2.311 111 V HA 0.307 4.430 4.120 0.005 0.000 0.275 111 V C -2.227 173.319 176.094 -0.914 0.000 1.022 111 V CA -1.883 59.932 62.300 -0.808 0.000 0.830 111 V CB 0.833 32.121 31.823 -0.891 0.000 1.012 111 V HN 0.642 nan 8.190 nan 0.000 0.452 112 P HA 0.328 nan 4.420 nan 0.000 0.276 112 P C -0.686 176.547 177.300 -0.111 0.000 1.235 112 P CA 0.373 63.284 63.100 -0.315 0.000 0.772 112 P CB 0.380 32.050 31.700 -0.050 0.000 0.871 113 H N -0.543 118.381 119.070 -0.242 0.000 3.003 113 H HA 0.451 5.010 4.556 0.005 0.000 0.327 113 H C -1.098 174.171 175.328 -0.099 0.000 1.353 113 H CA -0.937 55.008 56.048 -0.172 0.000 1.142 113 H CB 0.421 30.048 29.762 -0.224 0.000 1.864 113 H HN 0.360 nan 8.280 nan 0.000 0.529 114 S N -0.011 115.635 115.700 -0.090 0.000 2.693 114 S HA 0.056 4.529 4.470 0.005 0.000 0.276 114 S C 1.088 175.617 174.600 -0.119 0.000 1.192 114 S CA -0.215 57.911 58.200 -0.124 0.000 0.994 114 S CB 2.251 65.421 63.200 -0.050 0.000 1.012 114 S HN 0.712 nan 8.310 nan 0.000 0.550 115 Q N 1.085 120.814 119.800 -0.118 0.000 2.170 115 Q HA 0.077 4.420 4.340 0.005 0.000 0.203 115 Q C 1.859 177.784 176.000 -0.124 0.000 0.976 115 Q CA 2.015 57.755 55.803 -0.105 0.000 0.858 115 Q CB -0.952 27.732 28.738 -0.089 0.000 0.907 115 Q HN 0.932 nan 8.270 nan 0.000 0.433 116 A N -0.260 122.497 122.820 -0.104 0.000 2.235 116 A HA -0.008 4.315 4.320 0.005 0.000 0.208 116 A C 1.040 178.500 177.584 -0.208 0.000 1.172 116 A CA 0.599 52.556 52.037 -0.133 0.000 0.786 116 A CB -0.146 18.829 19.000 -0.042 0.000 0.804 116 A HN 0.427 nan 8.150 nan 0.000 0.479 117 E N 0.044 120.155 120.200 -0.148 0.000 2.501 117 E HA 0.087 4.440 4.350 0.005 0.000 0.200 117 E C -0.544 175.947 176.600 -0.182 0.000 1.016 117 E CA -0.104 56.262 56.400 -0.056 0.000 0.921 117 E CB 0.391 30.151 29.700 0.100 0.000 1.034 117 E HN 0.635 nan 8.360 nan 0.000 0.468 118 E N 0.318 120.258 120.200 -0.433 0.000 2.179 118 E HA 0.447 4.800 4.350 0.005 0.000 0.275 118 E C -0.847 175.334 176.600 -0.697 0.000 0.945 118 E CA -0.340 55.862 56.400 -0.330 0.000 0.792 118 E CB 1.355 30.984 29.700 -0.119 0.000 1.125 118 E HN -0.087 nan 8.360 nan 0.000 0.397 119 F N 0.742 120.695 119.950 0.005 0.000 2.650 119 F HA 0.358 4.888 4.527 0.005 0.000 0.320 119 F C -0.944 174.848 175.800 -0.013 0.000 1.091 119 F CA -0.991 56.986 58.000 -0.039 0.000 0.962 119 F CB 1.233 40.259 39.000 0.044 0.000 1.363 119 F HN 0.370 nan 8.300 nan 0.000 0.482 120 Y N 1.396 121.666 120.300 -0.051 0.000 2.341 120 Y HA 0.774 5.326 4.550 0.005 0.000 0.338 120 Y C -1.464 174.439 175.900 0.005 0.000 0.965 120 Y CA -1.046 57.032 58.100 -0.037 0.000 1.108 120 Y CB 1.412 39.838 38.460 -0.056 0.000 1.180 120 Y HN 0.338 nan 8.280 nan 0.000 0.458 121 V N 5.432 125.060 119.914 -0.475 0.000 2.709 121 V HA 0.574 4.697 4.120 0.005 0.000 0.308 121 V C -1.056 174.695 176.094 -0.571 0.000 1.062 121 V CA -0.976 61.146 62.300 -0.298 0.000 0.901 121 V CB 1.658 33.504 31.823 0.038 0.000 1.003 121 V HN 0.936 nan 8.190 nan 0.000 0.425 122 C N 5.709 124.815 119.300 -0.323 0.000 2.985 122 C HA 0.798 5.260 4.460 0.005 0.000 0.314 122 C C -1.293 173.647 174.990 -0.084 0.000 1.215 122 C CA -0.337 58.547 59.018 -0.223 0.000 1.414 122 C CB 0.852 28.537 27.740 -0.092 0.000 1.842 122 C HN 0.859 nan 8.230 nan 0.000 0.477 123 I N 5.089 125.576 120.570 -0.138 0.000 2.582 123 I HA 0.611 4.784 4.170 0.005 0.000 0.292 123 I C -1.135 174.991 176.117 0.016 0.000 1.066 123 I CA -0.489 60.684 61.300 -0.211 0.000 1.053 123 I CB 1.904 39.557 38.000 -0.578 0.000 1.241 123 I HN 0.805 nan 8.210 nan 0.000 0.421 124 Y N 3.843 124.197 120.300 0.090 0.000 2.581 124 Y HA 0.861 5.413 4.550 0.005 0.000 0.337 124 Y C -0.962 175.166 175.900 0.380 0.000 1.108 124 Y CA -1.379 56.922 58.100 0.335 0.000 1.033 124 Y CB 0.953 39.654 38.460 0.401 0.000 1.318 124 Y HN 0.590 nan 8.280 nan 0.000 0.459 125 A N 2.016 125.202 122.820 0.609 0.000 2.327 125 A HA 0.796 5.119 4.320 0.005 0.000 0.283 125 A C 0.093 177.933 177.584 0.427 0.000 1.127 125 A CA 0.306 52.598 52.037 0.425 0.000 0.810 125 A CB 0.245 19.451 19.000 0.343 0.000 1.066 125 A HN 1.284 nan 8.150 nan 0.000 0.492 126 T N -1.372 113.369 114.554 0.312 0.000 2.838 126 T HA 0.446 4.798 4.350 0.005 0.000 0.292 126 T C 0.944 175.750 174.700 0.177 0.000 1.113 126 T CA -0.508 61.764 62.100 0.287 0.000 1.008 126 T CB 1.182 70.284 68.868 0.391 0.000 1.259 126 T HN 0.628 nan 8.240 nan 0.000 0.520 127 R N 0.642 121.233 120.500 0.152 0.000 2.105 127 R HA -0.110 4.233 4.340 0.005 0.000 0.239 127 R C 1.884 178.229 176.300 0.076 0.000 1.135 127 R CA 2.086 58.248 56.100 0.103 0.000 0.967 127 R CB -0.194 30.161 30.300 0.092 0.000 0.861 127 R HN 0.840 nan 8.270 nan 0.000 0.442 128 E N -0.139 120.106 120.200 0.076 0.000 2.489 128 E HA 0.102 4.455 4.350 0.005 0.000 0.193 128 E C 0.513 177.086 176.600 -0.045 0.000 1.057 128 E CA 0.757 57.171 56.400 0.023 0.000 0.866 128 E CB 0.595 30.316 29.700 0.036 0.000 0.916 128 E HN 0.460 nan 8.360 nan 0.000 0.500 129 G N 0.642 109.424 108.800 -0.030 0.000 2.315 129 G HA2 -0.082 3.881 3.960 0.005 0.000 0.296 129 G HA3 -0.082 3.881 3.960 0.005 0.000 0.296 129 G C -1.902 172.945 174.900 -0.088 0.000 1.289 129 G CA -0.553 44.506 45.100 -0.070 0.000 0.996 129 G HN 0.110 nan 8.290 nan 0.000 0.487 130 D N 0.339 120.682 120.400 -0.095 0.000 2.256 130 D HA 0.491 5.134 4.640 0.005 0.000 0.240 130 D C -0.828 175.271 176.300 -0.336 0.000 1.062 130 D CA 0.005 53.960 54.000 -0.075 0.000 0.832 130 D CB 1.578 42.489 40.800 0.185 0.000 1.135 130 D HN 0.277 nan 8.370 nan 0.000 0.484 131 Y N 0.583 120.655 120.300 -0.379 0.000 2.304 131 Y HA 0.239 4.792 4.550 0.005 0.000 0.328 131 Y C 0.579 176.246 175.900 -0.388 0.000 1.123 131 Y CA -0.495 57.346 58.100 -0.433 0.000 1.218 131 Y CB 1.275 39.341 38.460 -0.658 0.000 1.207 131 Y HN 0.054 nan 8.280 nan 0.000 0.495 132 V N 5.780 125.636 119.914 -0.096 0.000 2.384 132 V HA 0.327 4.450 4.120 0.005 0.000 0.287 132 V C -0.580 175.554 176.094 0.066 0.000 1.020 132 V CA -0.752 61.503 62.300 -0.075 0.000 0.850 132 V CB 1.161 32.893 31.823 -0.151 0.000 0.987 132 V HN 0.455 nan 8.190 nan 0.000 0.436 133 L N 5.432 126.726 121.223 0.119 0.000 2.329 133 L HA 0.649 4.991 4.340 0.005 0.000 0.279 133 L C -0.736 176.322 176.870 0.312 0.000 1.014 133 L CA -0.078 54.908 54.840 0.243 0.000 0.814 133 L CB 1.596 43.861 42.059 0.344 0.000 1.257 133 L HN 0.622 nan 8.230 nan 0.000 0.424 134 F N 2.825 122.903 119.950 0.214 0.000 2.561 134 F HA 0.498 5.028 4.527 0.005 0.000 0.313 134 F C -0.924 175.100 175.800 0.373 0.000 1.126 134 F CA -0.347 57.802 58.000 0.248 0.000 0.918 134 F CB 1.202 40.279 39.000 0.128 0.000 1.199 134 F HN 0.502 nan 8.300 nan 0.000 0.444 135 H N 5.090 123.845 119.070 -0.525 0.000 2.717 135 H HA 0.246 4.805 4.556 0.005 0.000 0.366 135 H C 0.122 174.980 175.328 -0.784 0.000 1.132 135 H CA -0.481 55.294 56.048 -0.455 0.000 1.180 135 H CB 1.575 31.196 29.762 -0.236 0.000 1.678 135 H HN 0.913 nan 8.280 nan 0.000 0.537 136 H N 2.014 120.605 119.070 -0.800 0.000 2.547 136 H HA 0.179 4.738 4.556 0.005 0.000 0.266 136 H C -0.705 174.453 175.328 -0.283 0.000 0.988 136 H CA -0.005 55.926 56.048 -0.195 0.000 1.147 136 H CB 0.592 30.408 29.762 0.091 0.000 1.365 136 H HN 0.473 nan 8.280 nan 0.000 0.589 137 E N 0.894 120.664 120.200 -0.717 0.000 2.185 137 E HA 0.493 4.846 4.350 0.005 0.000 0.261 137 E C -0.306 176.244 176.600 -0.083 0.000 0.879 137 E CA -0.665 55.537 56.400 -0.329 0.000 0.756 137 E CB 2.166 31.714 29.700 -0.254 0.000 1.152 137 E HN 0.463 nan 8.360 nan 0.000 0.416 138 G N 1.285 110.018 108.800 -0.112 0.000 3.016 138 G HA2 0.795 4.758 3.960 0.005 0.000 0.270 138 G HA3 0.795 4.758 3.960 0.005 0.000 0.270 138 G C 0.154 175.051 174.900 -0.005 0.000 1.352 138 G CA -0.131 44.974 45.100 0.009 0.000 1.060 138 G HN 0.733 nan 8.290 nan 0.000 0.538 139 G N -2.225 106.604 108.800 0.048 0.000 2.587 139 G HA2 0.074 4.037 3.960 0.005 0.000 0.212 139 G HA3 0.074 4.037 3.960 0.005 0.000 0.212 139 G C 1.199 176.111 174.900 0.021 0.000 1.327 139 G CA 0.847 45.970 45.100 0.038 0.000 0.898 139 G HN 1.939 nan 8.290 nan 0.000 0.551 140 V N -2.704 117.221 119.914 0.019 0.000 2.282 140 V HA -0.070 4.053 4.120 0.005 0.000 0.249 140 V C 1.840 177.925 176.094 -0.015 0.000 1.057 140 V CA 2.921 65.226 62.300 0.010 0.000 1.032 140 V CB -0.571 31.261 31.823 0.015 0.000 0.645 140 V HN 0.637 nan 8.190 nan 0.000 0.447 141 D N -0.011 120.373 120.400 -0.026 0.000 2.336 141 D HA 0.136 4.778 4.640 0.005 0.000 0.228 141 D C 1.876 178.135 176.300 -0.068 0.000 1.120 141 D CA 0.743 54.717 54.000 -0.042 0.000 0.839 141 D CB 0.785 41.563 40.800 -0.037 0.000 0.932 141 D HN 0.408 nan 8.370 nan 0.000 0.509 142 V N 0.685 120.550 119.914 -0.081 0.000 2.370 142 V HA -0.165 3.957 4.120 0.005 0.000 0.252 142 V C 1.349 177.330 176.094 -0.189 0.000 1.068 142 V CA 2.347 64.564 62.300 -0.139 0.000 1.061 142 V CB -0.635 31.087 31.823 -0.169 0.000 0.656 142 V HN 0.482 nan 8.190 nan 0.000 0.455 143 G N -0.255 108.456 108.800 -0.148 0.000 2.525 143 G HA2 -0.326 3.637 3.960 0.005 0.000 0.248 143 G HA3 -0.326 3.637 3.960 0.005 0.000 0.248 143 G C -0.164 174.629 174.900 -0.178 0.000 1.238 143 G CA 0.279 45.294 45.100 -0.142 0.000 0.926 143 G HN 0.641 nan 8.290 nan 0.000 0.574 144 D N 0.857 121.156 120.400 -0.168 0.000 2.597 144 D HA 0.302 4.945 4.640 0.005 0.000 0.228 144 D C 1.791 177.945 176.300 -0.243 0.000 1.120 144 D CA 0.743 54.643 54.000 -0.167 0.000 1.083 144 D CB 0.367 41.095 40.800 -0.120 0.000 1.116 144 D HN 0.535 nan 8.370 nan 0.000 0.487 145 V N 2.599 122.314 119.914 -0.331 0.000 2.380 145 V HA -0.264 3.859 4.120 0.005 0.000 0.251 145 V C 1.406 177.305 176.094 -0.325 0.000 1.063 145 V CA 1.911 63.913 62.300 -0.495 0.000 1.055 145 V CB -0.077 31.254 31.823 -0.821 0.000 0.657 145 V HN 0.392 nan 8.190 nan 0.000 0.455 146 D N 0.140 120.427 120.400 -0.189 0.000 2.218 146 D HA -0.090 4.553 4.640 0.005 0.000 0.204 146 D C 2.006 178.268 176.300 -0.062 0.000 0.976 146 D CA 1.512 55.468 54.000 -0.074 0.000 0.853 146 D CB -0.178 40.596 40.800 -0.043 0.000 0.939 146 D HN 0.574 nan 8.370 nan 0.000 0.481 147 A N 0.032 122.794 122.820 -0.097 0.000 2.132 147 A HA -0.017 4.306 4.320 0.005 0.000 0.213 147 A C 1.925 179.469 177.584 -0.066 0.000 1.154 147 A CA 0.630 52.627 52.037 -0.066 0.000 0.753 147 A CB 0.142 19.101 19.000 -0.068 0.000 0.826 147 A HN 0.082 nan 8.150 nan 0.000 0.469 148 K N -0.469 119.846 120.400 -0.141 0.000 2.313 148 K HA 0.339 4.662 4.320 0.005 0.000 0.197 148 K C 0.828 177.418 176.600 -0.017 0.000 1.061 148 K CA 0.481 56.674 56.287 -0.156 0.000 0.980 148 K CB 0.143 32.378 32.500 -0.442 0.000 0.888 148 K HN 0.328 nan 8.250 nan 0.000 0.502 149 A N 2.271 125.073 122.820 -0.029 0.000 2.462 149 A HA 0.054 4.377 4.320 0.005 0.000 0.243 149 A C 0.076 177.790 177.584 0.217 0.000 1.076 149 A CA -0.208 51.930 52.037 0.167 0.000 0.773 149 A CB 0.259 19.357 19.000 0.163 0.000 1.010 149 A HN 0.102 nan 8.150 nan 0.000 0.493 150 Q N 1.065 121.030 119.800 0.275 0.000 2.361 150 Q HA 0.150 4.492 4.340 0.005 0.000 0.276 150 Q C -0.414 175.693 176.000 0.179 0.000 1.022 150 Q CA 0.912 56.806 55.803 0.152 0.000 0.898 150 Q CB 0.544 29.301 28.738 0.031 0.000 1.246 150 Q HN 0.610 nan 8.270 nan 0.000 0.410 151 K N 1.808 122.333 120.400 0.208 0.000 2.371 151 K HA 0.605 4.927 4.320 0.005 0.000 0.251 151 K C -1.063 175.746 176.600 0.347 0.000 0.934 151 K CA -0.959 55.484 56.287 0.261 0.000 0.798 151 K CB 1.822 34.460 32.500 0.230 0.000 1.204 151 K HN 0.249 nan 8.250 nan 0.000 0.427 152 L N 3.383 124.754 121.223 0.247 0.000 2.439 152 L HA 0.399 4.741 4.340 0.005 0.000 0.270 152 L C -1.774 175.081 176.870 -0.025 0.000 0.972 152 L CA -0.881 54.041 54.840 0.136 0.000 0.836 152 L CB 1.659 43.774 42.059 0.094 0.000 1.255 152 L HN 0.586 nan 8.230 nan 0.000 0.404 153 L N 6.375 127.517 121.223 -0.136 0.000 2.278 153 L HA 0.503 4.846 4.340 0.005 0.000 0.287 153 L C -0.800 175.866 176.870 -0.341 0.000 1.072 153 L CA 0.018 54.590 54.840 -0.447 0.000 0.819 153 L CB 1.214 42.945 42.059 -0.546 0.000 1.176 153 L HN 0.434 nan 8.230 nan 0.000 0.435 154 V N 6.503 126.194 119.914 -0.371 0.000 2.372 154 V HA 0.404 4.527 4.120 0.005 0.000 0.261 154 V C 1.252 177.241 176.094 -0.174 0.000 1.055 154 V CA -0.166 61.958 62.300 -0.292 0.000 0.930 154 V CB 0.090 31.651 31.823 -0.437 0.000 1.031 154 V HN 0.950 nan 8.190 nan 0.000 0.479 155 G N 3.700 112.414 108.800 -0.143 0.000 2.664 155 G HA2 0.291 4.253 3.960 0.005 0.000 0.242 155 G HA3 0.291 4.253 3.960 0.005 0.000 0.242 155 G C 0.061 174.939 174.900 -0.036 0.000 1.225 155 G CA -0.527 44.516 45.100 -0.096 0.000 0.849 155 G HN 0.577 nan 8.290 nan 0.000 0.581 156 V N 1.964 121.865 119.914 -0.021 0.000 2.506 156 V HA 0.009 4.132 4.120 0.005 0.000 0.296 156 V C 1.083 177.182 176.094 0.007 0.000 1.004 156 V CA 1.696 63.999 62.300 0.005 0.000 1.150 156 V CB 0.186 32.014 31.823 0.008 0.000 0.911 156 V HN 1.075 nan 8.190 nan 0.000 0.476 157 D N 2.131 122.543 120.400 0.019 0.000 3.041 157 D HA -0.145 4.497 4.640 0.005 0.000 0.220 157 D C 0.416 176.723 176.300 0.013 0.000 1.157 157 D CA 1.296 55.306 54.000 0.015 0.000 0.876 157 D CB -0.175 40.630 40.800 0.008 0.000 1.107 157 D HN 0.732 nan 8.370 nan 0.000 0.422 158 E N -0.060 120.148 120.200 0.013 0.000 2.267 158 E HA 0.454 4.807 4.350 0.005 0.000 0.258 158 E C 0.563 177.172 176.600 0.016 0.000 1.074 158 E CA -0.526 55.871 56.400 -0.005 0.000 0.915 158 E CB 0.766 30.442 29.700 -0.041 0.000 1.186 158 E HN 0.037 nan 8.360 nan 0.000 0.439 159 K N 0.884 121.275 120.400 -0.014 0.000 2.156 159 K HA 0.353 4.675 4.320 0.005 0.000 0.254 159 K C -0.210 176.333 176.600 -0.095 0.000 0.950 159 K CA -1.170 55.113 56.287 -0.007 0.000 0.849 159 K CB 1.154 33.649 32.500 -0.008 0.000 1.100 159 K HN 0.254 nan 8.250 nan 0.000 0.434 160 L N 3.071 124.205 121.223 -0.147 0.000 2.325 160 L HA 0.187 4.530 4.340 0.005 0.000 0.284 160 L C -0.162 176.616 176.870 -0.154 0.000 1.089 160 L CA -0.010 54.659 54.840 -0.285 0.000 0.836 160 L CB -0.205 41.542 42.059 -0.521 0.000 1.184 160 L HN 0.430 nan 8.230 nan 0.000 0.444 161 N N 6.706 125.325 118.700 -0.135 0.000 2.430 161 N HA 0.243 4.986 4.740 0.005 0.000 0.265 161 N C -1.973 173.483 175.510 -0.089 0.000 1.100 161 N CA -1.959 51.036 53.050 -0.091 0.000 0.961 161 N CB 1.549 39.989 38.487 -0.079 0.000 1.075 161 N HN 0.384 nan 8.380 nan 0.000 0.478 162 P HA -0.149 nan 4.420 nan 0.000 0.218 162 P C 0.810 178.068 177.300 -0.070 0.000 1.148 162 P CA 1.247 64.304 63.100 -0.071 0.000 0.822 162 P CB 0.213 31.880 31.700 -0.055 0.000 0.784 163 E N -0.547 119.617 120.200 -0.060 0.000 2.208 163 E HA -0.167 4.186 4.350 0.005 0.000 0.193 163 E C 1.131 177.700 176.600 -0.051 0.000 0.988 163 E CA 0.876 57.243 56.400 -0.055 0.000 0.828 163 E CB -0.820 28.852 29.700 -0.045 0.000 0.763 163 E HN 0.130 nan 8.360 nan 0.000 0.478 164 D N 1.441 121.809 120.400 -0.053 0.000 2.117 164 D HA -0.116 4.527 4.640 0.005 0.000 0.197 164 D C 2.108 178.393 176.300 -0.026 0.000 0.987 164 D CA 1.062 55.041 54.000 -0.034 0.000 0.829 164 D CB -0.148 40.617 40.800 -0.058 0.000 0.961 164 D HN 0.329 nan 8.370 nan 0.000 0.460 165 I N 0.905 121.432 120.570 -0.072 0.000 2.127 165 I HA -0.283 3.890 4.170 0.005 0.000 0.241 165 I C 2.282 178.319 176.117 -0.133 0.000 1.075 165 I CA 1.292 62.529 61.300 -0.105 0.000 1.334 165 I CB -0.178 37.747 38.000 -0.124 0.000 1.040 165 I HN -0.053 nan 8.210 nan 0.000 0.405 166 K N 0.848 121.178 120.400 -0.116 0.000 2.057 166 K HA -0.125 4.198 4.320 0.005 0.000 0.206 166 K C 2.050 178.584 176.600 -0.110 0.000 1.050 166 K CA 1.253 57.464 56.287 -0.128 0.000 0.935 166 K CB -0.075 32.365 32.500 -0.101 0.000 0.715 166 K HN 0.272 nan 8.250 nan 0.000 0.439 167 K N -0.884 119.477 120.400 -0.065 0.000 2.361 167 K HA -0.052 4.271 4.320 0.005 0.000 0.196 167 K C 1.646 178.249 176.600 0.005 0.000 1.039 167 K CA 0.746 57.009 56.287 -0.040 0.000 1.001 167 K CB 0.169 32.654 32.500 -0.024 0.000 0.795 167 K HN 0.199 nan 8.250 nan 0.000 0.495 168 H N 0.103 119.119 119.070 -0.090 0.000 2.338 168 H HA 0.224 4.783 4.556 0.005 0.000 0.291 168 H C 1.722 177.014 175.328 -0.061 0.000 0.989 168 H CA 0.404 56.410 56.048 -0.069 0.000 1.281 168 H CB 0.034 29.769 29.762 -0.045 0.000 1.484 168 H HN -0.121 nan 8.280 nan 0.000 0.576 169 L N 0.389 121.504 121.223 -0.179 0.000 2.046 169 L HA -0.086 4.256 4.340 0.005 0.000 0.208 169 L C 1.428 178.165 176.870 -0.221 0.000 1.077 169 L CA 1.186 55.911 54.840 -0.192 0.000 0.747 169 L CB -0.157 41.838 42.059 -0.107 0.000 0.896 169 L HN 0.321 nan 8.230 nan 0.000 0.432 170 L N -0.313 120.720 121.223 -0.316 0.000 2.653 170 L HA 0.019 4.362 4.340 0.005 0.000 0.231 170 L C 2.172 178.899 176.870 -0.240 0.000 1.153 170 L CA -0.347 54.240 54.840 -0.421 0.000 0.933 170 L CB 0.062 41.831 42.059 -0.484 0.000 1.175 170 L HN 0.132 nan 8.230 nan 0.000 0.473 171 V N -2.848 116.909 119.914 -0.261 0.000 2.439 171 V HA -0.335 3.788 4.120 0.005 0.000 0.253 171 V C 1.580 177.469 176.094 -0.343 0.000 1.074 171 V CA 2.061 64.162 62.300 -0.332 0.000 1.076 171 V CB -1.056 30.486 31.823 -0.468 0.000 0.664 171 V HN 0.595 nan 8.190 nan 0.000 0.461 172 H N 0.311 119.356 119.070 -0.040 0.000 2.586 172 H HA 0.730 5.288 4.556 0.005 0.000 0.273 172 H C 1.159 176.423 175.328 -0.106 0.000 0.997 172 H CA 0.158 56.112 56.048 -0.157 0.000 1.177 172 H CB 0.181 29.727 29.762 -0.361 0.000 1.471 172 H HN 0.673 nan 8.280 nan 0.000 0.538 173 A N 1.815 124.713 122.820 0.130 0.000 2.351 173 A HA 0.307 4.630 4.320 0.005 0.000 0.257 173 A C -2.130 175.517 177.584 0.106 0.000 1.087 173 A CA -1.434 50.729 52.037 0.209 0.000 0.798 173 A CB 0.124 19.139 19.000 0.026 0.000 1.033 173 A HN 0.037 nan 8.150 nan 0.000 0.488 174 P HA 0.088 nan 4.420 nan 0.000 0.264 174 P C 0.439 177.761 177.300 0.037 0.000 1.193 174 P CA 0.228 63.394 63.100 0.110 0.000 0.763 174 P CB 0.640 32.446 31.700 0.176 0.000 0.810 175 E N 2.810 123.019 120.200 0.015 0.000 2.153 175 E HA -0.226 4.127 4.350 0.005 0.000 0.194 175 E C 0.956 177.546 176.600 -0.017 0.000 0.988 175 E CA 1.688 58.080 56.400 -0.013 0.000 0.811 175 E CB -0.364 29.329 29.700 -0.011 0.000 0.746 175 E HN 0.486 nan 8.360 nan 0.000 0.466 176 D N -0.772 119.630 120.400 0.002 0.000 2.363 176 D HA -0.068 4.575 4.640 0.005 0.000 0.226 176 D C 1.009 177.301 176.300 -0.013 0.000 1.020 176 D CA 0.548 54.547 54.000 -0.002 0.000 0.892 176 D CB 0.015 40.823 40.800 0.013 0.000 0.900 176 D HN 0.118 nan 8.370 nan 0.000 0.531 177 K N -0.395 119.989 120.400 -0.027 0.000 2.374 177 K HA 0.205 4.528 4.320 0.005 0.000 0.202 177 K C 1.501 178.017 176.600 -0.139 0.000 1.040 177 K CA -0.212 56.031 56.287 -0.073 0.000 1.085 177 K CB 0.664 33.124 32.500 -0.066 0.000 0.873 177 K HN -0.061 nan 8.250 nan 0.000 0.539 178 K N 1.000 121.327 120.400 -0.122 0.000 2.097 178 K HA -0.108 4.215 4.320 0.005 0.000 0.206 178 K C 1.514 178.031 176.600 -0.139 0.000 1.049 178 K CA 1.060 57.250 56.287 -0.161 0.000 0.933 178 K CB 0.190 32.610 32.500 -0.133 0.000 0.717 178 K HN 0.058 nan 8.250 nan 0.000 0.442 179 E N 0.927 121.070 120.200 -0.095 0.000 2.072 179 E HA -0.130 4.223 4.350 0.005 0.000 0.190 179 E C 2.016 178.575 176.600 -0.068 0.000 0.982 179 E CA 0.730 57.086 56.400 -0.074 0.000 0.803 179 E CB -0.135 29.534 29.700 -0.052 0.000 0.755 179 E HN 0.320 nan 8.360 nan 0.000 0.453 180 I N 0.560 121.088 120.570 -0.071 0.000 2.202 180 I HA -0.243 3.930 4.170 0.005 0.000 0.242 180 I C 2.260 178.346 176.117 -0.052 0.000 1.091 180 I CA 0.734 62.001 61.300 -0.054 0.000 1.368 180 I CB 0.011 37.975 38.000 -0.060 0.000 1.058 180 I HN 0.048 nan 8.210 nan 0.000 0.410 181 L N 0.706 121.852 121.223 -0.129 0.000 2.013 181 L HA -0.253 4.089 4.340 0.005 0.000 0.212 181 L C 2.790 179.617 176.870 -0.072 0.000 1.073 181 L CA 1.587 56.340 54.840 -0.145 0.000 0.753 181 L CB -0.858 40.999 42.059 -0.336 0.000 0.890 181 L HN 0.323 nan 8.230 nan 0.000 0.432 182 A N -1.114 121.635 122.820 -0.118 0.000 1.933 182 A HA -0.201 4.122 4.320 0.005 0.000 0.218 182 A C 2.504 180.063 177.584 -0.042 0.000 1.175 182 A CA 2.084 54.061 52.037 -0.099 0.000 0.628 182 A CB -0.601 18.331 19.000 -0.113 0.000 0.814 182 A HN 0.366 nan 8.150 nan 0.000 0.444 183 S N -1.400 114.291 115.700 -0.016 0.000 2.368 183 S HA -0.112 4.361 4.470 0.005 0.000 0.225 183 S C 1.650 176.267 174.600 0.029 0.000 1.030 183 S CA 1.428 59.630 58.200 0.003 0.000 0.999 183 S CB -0.469 62.737 63.200 0.010 0.000 0.844 183 S HN 0.622 nan 8.310 nan 0.000 0.459 184 F N 2.131 122.038 119.950 -0.072 0.000 2.102 184 F HA -0.064 4.466 4.527 0.005 0.000 0.298 184 F C 1.855 177.629 175.800 -0.043 0.000 1.105 184 F CA 1.295 59.257 58.000 -0.062 0.000 1.239 184 F CB -0.329 38.628 39.000 -0.072 0.000 0.991 184 F HN 0.128 nan 8.300 nan 0.000 0.474 185 I N -0.967 119.612 120.570 0.015 0.000 2.286 185 I HA -0.301 3.872 4.170 0.005 0.000 0.248 185 I C 2.569 178.633 176.117 -0.088 0.000 1.115 185 I CA 1.251 62.518 61.300 -0.055 0.000 1.392 185 I CB -0.738 37.261 38.000 -0.003 0.000 1.065 185 I HN 0.087 nan 8.210 nan 0.000 0.418 186 S N 0.670 116.330 115.700 -0.067 0.000 2.359 186 S HA -0.159 4.314 4.470 0.005 0.000 0.224 186 S C 2.088 176.676 174.600 -0.019 0.000 1.035 186 S CA 1.678 59.861 58.200 -0.029 0.000 1.018 186 S CB -0.618 62.563 63.200 -0.031 0.000 0.876 186 S HN 0.641 nan 8.310 nan 0.000 0.448 187 G N 1.048 109.786 108.800 -0.104 0.000 2.402 187 G HA2 -0.140 3.823 3.960 0.005 0.000 0.216 187 G HA3 -0.140 3.823 3.960 0.005 0.000 0.216 187 G C 1.384 176.188 174.900 -0.160 0.000 1.162 187 G CA 0.786 45.812 45.100 -0.123 0.000 0.777 187 G HN 0.427 nan 8.290 nan 0.000 0.539 188 L N -0.377 120.639 121.223 -0.344 0.000 2.042 188 L HA 0.047 4.390 4.340 0.005 0.000 0.210 188 L C 2.420 179.295 176.870 0.009 0.000 1.076 188 L CA 1.641 56.316 54.840 -0.275 0.000 0.749 188 L CB -0.496 41.296 42.059 -0.444 0.000 0.893 188 L HN 0.231 nan 8.230 nan 0.000 0.432 189 F N -0.083 119.797 119.950 -0.116 0.000 2.259 189 F HA -0.151 4.379 4.527 0.005 0.000 0.298 189 F C 2.240 178.058 175.800 0.029 0.000 1.088 189 F CA 1.328 59.281 58.000 -0.078 0.000 1.358 189 F CB -0.300 38.620 39.000 -0.132 0.000 1.040 189 F HN 0.216 nan 8.300 nan 0.000 0.505 190 N N 0.088 118.805 118.700 0.029 0.000 2.188 190 N HA -0.206 4.537 4.740 0.005 0.000 0.184 190 N C 1.866 177.365 175.510 -0.019 0.000 1.018 190 N CA 1.478 54.513 53.050 -0.025 0.000 0.858 190 N CB -0.929 37.586 38.487 0.047 0.000 0.989 190 N HN 0.427 nan 8.380 nan 0.000 0.426 191 F N 1.143 121.033 119.950 -0.100 0.000 2.113 191 F HA -0.194 4.336 4.527 0.005 0.000 0.297 191 F C 2.459 178.223 175.800 -0.060 0.000 1.103 191 F CA 0.974 58.937 58.000 -0.062 0.000 1.248 191 F CB -0.776 38.173 39.000 -0.085 0.000 0.999 191 F HN 0.013 nan 8.300 nan 0.000 0.475 192 Y N 1.381 121.428 120.300 -0.421 0.000 2.114 192 Y HA -0.289 4.263 4.550 0.005 0.000 0.282 192 Y C 2.585 178.264 175.900 -0.368 0.000 1.165 192 Y CA 2.469 60.267 58.100 -0.503 0.000 1.148 192 Y CB -0.879 37.346 38.460 -0.393 0.000 0.972 192 Y HN 0.406 nan 8.280 nan 0.000 0.504 193 E N -0.478 119.528 120.200 -0.323 0.000 2.072 193 E HA -0.233 4.120 4.350 0.005 0.000 0.190 193 E C 1.759 178.102 176.600 -0.428 0.000 0.982 193 E CA 1.452 57.584 56.400 -0.447 0.000 0.803 193 E CB -0.340 29.056 29.700 -0.505 0.000 0.755 193 E HN 0.632 nan 8.360 nan 0.000 0.453 194 D N -0.544 119.689 120.400 -0.278 0.000 2.149 194 D HA -0.108 4.535 4.640 0.005 0.000 0.201 194 D C 1.229 177.445 176.300 -0.139 0.000 0.972 194 D CA 0.700 54.585 54.000 -0.191 0.000 0.835 194 D CB 0.179 40.915 40.800 -0.107 0.000 0.966 194 D HN 0.168 nan 8.370 nan 0.000 0.476 195 L N -0.164 120.975 121.223 -0.140 0.000 2.685 195 L HA 0.203 4.545 4.340 0.005 0.000 0.233 195 L C -0.373 176.601 176.870 0.173 0.000 1.173 195 L CA 0.016 54.872 54.840 0.025 0.000 0.961 195 L CB -0.787 41.302 42.059 0.050 0.000 1.217 195 L HN 0.094 nan 8.230 nan 0.000 0.478 196 Y N -2.187 118.028 120.300 -0.143 0.000 3.305 196 Y HA -0.314 4.239 4.550 0.005 0.000 0.212 196 Y C 0.614 176.375 175.900 -0.231 0.000 1.248 196 Y CA -0.016 57.990 58.100 -0.157 0.000 1.359 196 Y CB -2.616 35.796 38.460 -0.081 0.000 1.407 196 Y HN 0.009 nan 8.280 nan 0.000 0.572 197 F N -0.091 119.590 119.950 -0.448 0.000 2.444 197 F HA 0.248 4.778 4.527 0.005 0.000 0.331 197 F C 1.655 177.077 175.800 -0.629 0.000 1.167 197 F CA 1.119 58.806 58.000 -0.521 0.000 1.262 197 F CB 0.898 39.506 39.000 -0.654 0.000 1.196 197 F HN 0.202 nan 8.300 nan 0.000 0.583 198 T N -2.098 112.450 114.554 -0.010 0.000 3.016 198 T HA 0.198 4.551 4.350 0.005 0.000 0.271 198 T C -0.744 174.271 174.700 0.525 0.000 0.968 198 T CA -0.161 62.050 62.100 0.184 0.000 0.891 198 T CB -0.341 68.624 68.868 0.162 0.000 1.149 198 T HN 0.483 nan 8.240 nan 0.000 0.524 199 Y N 0.505 121.056 120.300 0.418 0.000 2.390 199 Y HA 0.603 5.156 4.550 0.005 0.000 0.324 199 Y C -2.485 173.681 175.900 0.445 0.000 1.151 199 Y CA -1.671 56.694 58.100 0.441 0.000 1.053 199 Y CB 1.769 40.394 38.460 0.275 0.000 1.277 199 Y HN 0.214 nan 8.280 nan 0.000 0.432 200 L N 6.318 127.445 121.223 -0.159 0.000 2.596 200 L HA 0.508 4.851 4.340 0.005 0.000 0.265 200 L C -1.697 174.989 176.870 -0.307 0.000 0.962 200 L CA -0.326 54.462 54.840 -0.086 0.000 0.891 200 L CB 1.773 43.849 42.059 0.028 0.000 1.248 200 L HN 0.736 nan 8.230 nan 0.000 0.410 201 E N 5.365 125.413 120.200 -0.253 0.000 2.210 201 E HA 0.611 4.964 4.350 0.005 0.000 0.266 201 E C -1.547 174.997 176.600 -0.094 0.000 0.883 201 E CA -0.645 55.623 56.400 -0.220 0.000 0.761 201 E CB 1.697 31.331 29.700 -0.110 0.000 1.156 201 E HN 0.679 nan 8.360 nan 0.000 0.412 202 I N 4.119 124.598 120.570 -0.150 0.000 2.439 202 I HA 0.331 4.503 4.170 0.005 0.000 0.285 202 I C -0.827 175.239 176.117 -0.085 0.000 1.021 202 I CA -0.751 60.510 61.300 -0.065 0.000 1.091 202 I CB 1.628 39.623 38.000 -0.007 0.000 1.242 202 I HN 0.390 nan 8.210 nan 0.000 0.439 203 N N 8.556 127.266 118.700 0.017 0.000 2.747 203 N HA 0.373 5.115 4.740 0.005 0.000 0.262 203 N C -3.062 172.503 175.510 0.091 0.000 1.261 203 N CA -1.134 51.982 53.050 0.110 0.000 0.809 203 N CB 2.352 40.999 38.487 0.266 0.000 1.450 203 N HN 0.150 nan 8.380 nan 0.000 0.560 204 P HA 0.323 nan 4.420 nan 0.000 0.287 204 P C -0.874 176.439 177.300 0.022 0.000 1.270 204 P CA -0.778 62.357 63.100 0.058 0.000 0.844 204 P CB 1.701 33.421 31.700 0.032 0.000 1.068 205 L N 3.003 124.254 121.223 0.046 0.000 2.331 205 L HA 0.292 4.635 4.340 0.005 0.000 0.278 205 L C -0.682 176.235 176.870 0.078 0.000 1.106 205 L CA -0.191 54.656 54.840 0.012 0.000 0.824 205 L CB 0.679 42.739 42.059 0.002 0.000 1.142 205 L HN 0.081 nan 8.230 nan 0.000 0.443 206 V N 5.767 125.684 119.914 0.005 0.000 2.459 206 V HA 0.544 4.667 4.120 0.005 0.000 0.295 206 V C -0.579 175.588 176.094 0.121 0.000 1.029 206 V CA -0.665 61.649 62.300 0.024 0.000 0.874 206 V CB 1.887 33.548 31.823 -0.270 0.000 0.985 206 V HN 0.510 nan 8.190 nan 0.000 0.438 207 V N 4.028 124.074 119.914 0.219 0.000 2.409 207 V HA 0.594 4.716 4.120 0.005 0.000 0.290 207 V C 0.248 176.454 176.094 0.186 0.000 1.017 207 V CA -0.339 62.064 62.300 0.172 0.000 0.841 207 V CB 1.645 33.526 31.823 0.097 0.000 1.003 207 V HN 1.041 nan 8.190 nan 0.000 0.426 208 T N 0.892 115.550 114.554 0.175 0.000 2.844 208 T HA 0.417 4.770 4.350 0.005 0.000 0.274 208 T C 1.100 175.864 174.700 0.106 0.000 0.991 208 T CA -0.386 61.795 62.100 0.134 0.000 0.983 208 T CB 1.494 70.433 68.868 0.118 0.000 1.310 208 T HN 0.640 nan 8.240 nan 0.000 0.596 209 K N -0.018 120.430 120.400 0.080 0.000 2.281 209 K HA -0.118 4.205 4.320 0.005 0.000 0.203 209 K C 0.646 177.277 176.600 0.051 0.000 1.046 209 K CA 1.549 57.869 56.287 0.055 0.000 0.938 209 K CB -0.291 32.235 32.500 0.044 0.000 0.737 209 K HN 0.444 nan 8.250 nan 0.000 0.458 210 D N 0.715 121.166 120.400 0.085 0.000 2.350 210 D HA 0.135 4.778 4.640 0.005 0.000 0.213 210 D C 0.939 177.235 176.300 -0.006 0.000 1.031 210 D CA 0.960 54.998 54.000 0.063 0.000 0.861 210 D CB 1.024 41.896 40.800 0.120 0.000 0.926 210 D HN 0.489 nan 8.370 nan 0.000 0.520 211 G N -0.322 108.479 108.800 0.002 0.000 2.293 211 G HA2 -0.083 3.880 3.960 0.005 0.000 0.282 211 G HA3 -0.083 3.880 3.960 0.005 0.000 0.282 211 G C -1.256 173.555 174.900 -0.149 0.000 1.299 211 G CA -0.657 44.377 45.100 -0.110 0.000 1.018 211 G HN -0.010 nan 8.290 nan 0.000 0.478 212 V N 0.886 120.636 119.914 -0.273 0.000 2.407 212 V HA 0.617 4.740 4.120 0.005 0.000 0.278 212 V C -0.776 175.072 176.094 -0.411 0.000 1.037 212 V CA -0.298 61.828 62.300 -0.290 0.000 0.900 212 V CB 0.800 32.391 31.823 -0.388 0.000 0.983 212 V HN 0.573 nan 8.190 nan 0.000 0.459 213 Y N 2.773 122.956 120.300 -0.195 0.000 2.341 213 Y HA 0.509 5.062 4.550 0.005 0.000 0.338 213 Y C 0.098 175.906 175.900 -0.153 0.000 0.965 213 Y CA -1.021 56.989 58.100 -0.151 0.000 1.108 213 Y CB 1.917 40.272 38.460 -0.175 0.000 1.180 213 Y HN 0.334 nan 8.280 nan 0.000 0.458 214 V N 5.717 125.665 119.914 0.057 0.000 2.299 214 V HA 0.040 4.163 4.120 0.005 0.000 0.255 214 V C 0.668 176.789 176.094 0.044 0.000 1.100 214 V CA -0.093 62.221 62.300 0.022 0.000 0.938 214 V CB 0.186 32.016 31.823 0.012 0.000 1.139 214 V HN 0.773 nan 8.190 nan 0.000 0.490 215 L N 2.022 123.251 121.223 0.009 0.000 2.240 215 L HA 0.246 4.588 4.340 0.005 0.000 0.211 215 L C 0.928 177.809 176.870 0.019 0.000 1.106 215 L CA 1.513 56.354 54.840 0.001 0.000 0.793 215 L CB 0.023 42.045 42.059 -0.061 0.000 0.927 215 L HN 0.653 nan 8.230 nan 0.000 0.446 216 D N -0.870 119.540 120.400 0.017 0.000 2.977 216 D HA 0.360 5.003 4.640 0.005 0.000 0.220 216 D C -1.717 174.597 176.300 0.024 0.000 1.267 216 D CA -0.344 53.672 54.000 0.027 0.000 0.884 216 D CB 1.975 42.800 40.800 0.042 0.000 1.667 216 D HN -0.137 nan 8.370 nan 0.000 0.536 217 L N 2.310 123.549 121.223 0.026 0.000 2.455 217 L HA 0.839 5.182 4.340 0.005 0.000 0.264 217 L C -1.750 175.167 176.870 0.078 0.000 0.968 217 L CA -0.306 54.554 54.840 0.034 0.000 0.827 217 L CB 1.807 43.865 42.059 -0.002 0.000 1.317 217 L HN 0.514 nan 8.230 nan 0.000 0.407 218 A N 3.668 126.566 122.820 0.130 0.000 2.449 218 A HA 1.018 5.341 4.320 0.005 0.000 0.302 218 A C -1.280 176.488 177.584 0.307 0.000 1.048 218 A CA 0.077 52.241 52.037 0.212 0.000 0.708 218 A CB 1.890 21.052 19.000 0.269 0.000 1.274 218 A HN 1.211 nan 8.150 nan 0.000 0.410 219 A N 1.596 124.629 122.820 0.356 0.000 2.604 219 A HA 0.794 5.116 4.320 0.005 0.000 0.295 219 A C -1.129 176.676 177.584 0.367 0.000 1.067 219 A CA -0.694 51.619 52.037 0.462 0.000 0.683 219 A CB 1.334 20.650 19.000 0.527 0.000 1.281 219 A HN 0.745 nan 8.150 nan 0.000 0.407 220 K N 0.164 120.793 120.400 0.380 0.000 2.435 220 K HA 0.746 5.069 4.320 0.005 0.000 0.251 220 K C -0.770 175.820 176.600 -0.018 0.000 0.954 220 K CA -0.858 55.512 56.287 0.138 0.000 0.820 220 K CB 2.587 35.155 32.500 0.114 0.000 1.292 220 K HN 0.994 nan 8.250 nan 0.000 0.436 221 V N -2.355 117.424 119.914 -0.225 0.000 3.046 221 V HA 0.447 4.569 4.120 0.005 0.000 0.316 221 V C -0.781 175.203 176.094 -0.185 0.000 1.104 221 V CA -0.887 61.201 62.300 -0.353 0.000 1.006 221 V CB 1.919 33.342 31.823 -0.667 0.000 1.058 221 V HN 0.744 nan 8.190 nan 0.000 0.440 222 D N 1.894 122.274 120.400 -0.035 0.000 2.402 222 D HA 0.470 5.112 4.640 0.005 0.000 0.235 222 D C 1.183 177.533 176.300 0.084 0.000 1.226 222 D CA 0.454 54.471 54.000 0.028 0.000 0.918 222 D CB 1.178 42.052 40.800 0.124 0.000 1.043 222 D HN 0.896 nan 8.370 nan 0.000 0.506 223 A N 2.991 125.748 122.820 -0.106 0.000 1.986 223 A HA -0.228 4.095 4.320 0.005 0.000 0.220 223 A C 2.064 179.734 177.584 0.143 0.000 1.171 223 A CA 2.211 54.201 52.037 -0.079 0.000 0.640 223 A CB -0.861 17.852 19.000 -0.479 0.000 0.811 223 A HN 0.642 nan 8.150 nan 0.000 0.451 224 T N -2.783 111.818 114.554 0.078 0.000 3.051 224 T HA 0.214 4.567 4.350 0.005 0.000 0.269 224 T C 1.410 176.169 174.700 0.100 0.000 1.127 224 T CA 1.136 63.295 62.100 0.099 0.000 1.107 224 T CB -0.329 68.584 68.868 0.074 0.000 0.898 224 T HN 0.622 nan 8.240 nan 0.000 0.517 225 A N 0.962 123.785 122.820 0.005 0.000 2.259 225 A HA 0.212 4.535 4.320 0.005 0.000 0.208 225 A C 1.728 178.914 177.584 -0.664 0.000 1.201 225 A CA 0.616 52.382 52.037 -0.453 0.000 0.824 225 A CB -0.759 17.827 19.000 -0.689 0.000 0.838 225 A HN 0.538 nan 8.150 nan 0.000 0.485 226 D N -0.222 120.067 120.400 -0.186 0.000 2.133 226 D HA -0.276 4.366 4.640 0.005 0.000 0.195 226 D C 1.627 177.751 176.300 -0.293 0.000 0.997 226 D CA 2.122 56.012 54.000 -0.183 0.000 0.840 226 D CB -0.296 40.660 40.800 0.260 0.000 0.947 226 D HN 0.754 nan 8.370 nan 0.000 0.452 227 Y N -0.629 119.536 120.300 -0.226 0.000 2.483 227 Y HA 0.054 4.607 4.550 0.005 0.000 0.291 227 Y C 1.651 177.387 175.900 -0.274 0.000 1.143 227 Y CA 0.594 58.574 58.100 -0.200 0.000 1.289 227 Y CB -0.571 37.804 38.460 -0.141 0.000 0.983 227 Y HN 0.101 nan 8.280 nan 0.000 0.556 228 I N -1.118 118.829 120.570 -1.038 0.000 2.810 228 I HA -0.095 4.077 4.170 0.005 0.000 0.262 228 I C 1.419 177.101 176.117 -0.725 0.000 1.131 228 I CA 0.550 61.313 61.300 -0.894 0.000 1.453 228 I CB -0.133 37.199 38.000 -1.115 0.000 1.161 228 I HN 0.233 nan 8.210 nan 0.000 0.444 229 C N 0.285 118.978 119.300 -1.011 0.000 2.799 229 C HA 0.107 4.570 4.460 0.005 0.000 0.267 229 C C 2.443 176.873 174.990 -0.934 0.000 1.257 229 C CA -0.415 57.896 59.018 -1.178 0.000 1.702 229 C CB -0.356 26.134 27.740 -2.083 0.000 1.934 229 C HN 0.363 nan 8.230 nan 0.000 0.594 230 K N 2.328 122.371 120.400 -0.595 0.000 2.077 230 K HA -0.200 4.122 4.320 0.005 0.000 0.213 230 K C 1.877 178.412 176.600 -0.108 0.000 1.051 230 K CA 2.015 58.178 56.287 -0.206 0.000 0.929 230 K CB -1.010 31.423 32.500 -0.112 0.000 0.715 230 K HN 0.265 nan 8.250 nan 0.000 0.451 231 V N 0.270 120.096 119.914 -0.147 0.000 2.453 231 V HA -0.290 3.833 4.120 0.005 0.000 0.252 231 V C 1.801 177.888 176.094 -0.011 0.000 1.068 231 V CA 2.282 64.544 62.300 -0.062 0.000 1.070 231 V CB -0.233 31.545 31.823 -0.075 0.000 0.664 231 V HN 0.438 nan 8.190 nan 0.000 0.461 232 K N -2.022 118.305 120.400 -0.122 0.000 2.214 232 K HA 0.002 4.325 4.320 0.005 0.000 0.201 232 K C 1.856 178.596 176.600 0.233 0.000 1.049 232 K CA 0.966 57.199 56.287 -0.090 0.000 0.978 232 K CB -0.179 31.960 32.500 -0.600 0.000 0.842 232 K HN 0.454 nan 8.250 nan 0.000 0.474 233 W N 1.568 122.864 121.300 -0.006 0.000 2.388 233 W HA 0.054 4.717 4.660 0.005 0.000 0.294 233 W C 1.386 177.943 176.519 0.063 0.000 1.212 233 W CA 1.393 58.758 57.345 0.033 0.000 1.271 233 W CB -1.213 28.228 29.460 -0.032 0.000 1.126 233 W HN 0.321 nan 8.180 nan 0.000 0.535 234 G N 0.894 109.862 108.800 0.280 0.000 2.574 234 G HA2 -0.295 3.668 3.960 0.005 0.000 0.282 234 G HA3 -0.295 3.668 3.960 0.005 0.000 0.282 234 G C -0.199 174.789 174.900 0.147 0.000 1.257 234 G CA 0.349 45.558 45.100 0.181 0.000 0.956 234 G HN 0.118 nan 8.290 nan 0.000 0.560 235 D N 1.006 121.456 120.400 0.084 0.000 2.608 235 D HA 0.276 4.918 4.640 0.005 0.000 0.224 235 D C 0.758 177.026 176.300 -0.054 0.000 1.123 235 D CA 0.023 54.040 54.000 0.028 0.000 1.030 235 D CB 0.072 40.886 40.800 0.023 0.000 1.093 235 D HN 0.535 nan 8.370 nan 0.000 0.497 236 I N 0.867 121.365 120.570 -0.120 0.000 2.588 236 I HA -0.030 4.142 4.170 0.005 0.000 0.283 236 I C 0.240 175.994 176.117 -0.604 0.000 1.119 236 I CA -0.102 60.991 61.300 -0.344 0.000 1.419 236 I CB 0.699 38.412 38.000 -0.477 0.000 1.394 236 I HN 0.019 nan 8.210 nan 0.000 0.562 237 E N 6.448 126.328 120.200 -0.532 0.000 2.204 237 E HA 0.365 4.718 4.350 0.005 0.000 0.276 237 E C -1.539 174.705 176.600 -0.594 0.000 0.974 237 E CA -0.452 55.657 56.400 -0.485 0.000 0.815 237 E CB 1.505 31.088 29.700 -0.195 0.000 1.119 237 E HN 0.349 nan 8.360 nan 0.000 0.393 238 F N 2.594 122.510 119.950 -0.056 0.000 2.359 238 F HA 0.336 4.865 4.527 0.005 0.000 0.369 238 F C -2.041 173.742 175.800 -0.028 0.000 1.084 238 F CA -2.621 55.341 58.000 -0.063 0.000 1.096 238 F CB 0.577 39.533 39.000 -0.073 0.000 1.335 238 F HN 0.209 nan 8.300 nan 0.000 0.457 239 P HA 0.274 nan 4.420 nan 0.000 0.272 239 P C -2.441 174.912 177.300 0.089 0.000 1.223 239 P CA -1.041 62.109 63.100 0.084 0.000 0.784 239 P CB 0.096 31.834 31.700 0.064 0.000 0.923 240 P HA 0.277 nan 4.420 nan 0.000 0.274 240 P C -2.404 174.935 177.300 0.065 0.000 1.256 240 P CA -1.249 61.886 63.100 0.057 0.000 0.795 240 P CB -1.087 30.636 31.700 0.038 0.000 1.038 241 P HA 0.069 nan 4.420 nan 0.000 0.270 241 P C -0.406 176.958 177.300 0.107 0.000 1.223 241 P CA -0.178 62.968 63.100 0.077 0.000 0.785 241 P CB 0.112 31.841 31.700 0.049 0.000 0.923 242 F N 1.728 121.676 119.950 -0.003 0.000 2.608 242 F HA 0.385 4.915 4.527 0.005 0.000 0.380 242 F C 0.883 176.675 175.800 -0.015 0.000 1.083 242 F CA 1.713 59.708 58.000 -0.009 0.000 1.266 242 F CB -0.480 38.511 39.000 -0.014 0.000 1.076 242 F HN 0.557 nan 8.300 nan 0.000 0.574 243 G N 5.815 114.197 108.800 -0.695 0.000 2.404 243 G HA2 0.204 4.167 3.960 0.005 0.000 0.253 243 G HA3 0.204 4.167 3.960 0.005 0.000 0.253 243 G C -1.201 173.463 174.900 -0.394 0.000 1.253 243 G CA -0.663 44.101 45.100 -0.560 0.000 0.917 243 G HN 0.907 nan 8.290 nan 0.000 0.480 244 R N 0.590 120.935 120.500 -0.259 0.000 2.738 244 R HA 0.491 4.833 4.340 0.005 0.000 0.268 244 R C -0.233 175.977 176.300 -0.150 0.000 1.062 244 R CA -0.076 55.907 56.100 -0.194 0.000 1.158 244 R CB 0.673 30.858 30.300 -0.192 0.000 1.046 244 R HN 0.507 nan 8.270 nan 0.000 0.493 245 E N 0.310 120.442 120.200 -0.113 0.000 2.374 245 E HA 0.236 4.589 4.350 0.005 0.000 0.260 245 E C -0.257 176.212 176.600 -0.218 0.000 1.101 245 E CA -0.477 55.864 56.400 -0.099 0.000 0.907 245 E CB 1.073 30.755 29.700 -0.029 0.000 1.014 245 E HN 0.688 nan 8.360 nan 0.000 0.427 246 A N 2.235 124.976 122.820 -0.133 0.000 2.445 246 A HA 0.146 4.469 4.320 0.005 0.000 0.242 246 A C -0.889 176.609 177.584 -0.143 0.000 1.075 246 A CA -0.048 51.915 52.037 -0.123 0.000 0.777 246 A CB -0.005 18.986 19.000 -0.015 0.000 1.013 246 A HN 0.458 nan 8.150 nan 0.000 0.493 247 Y N 2.043 122.358 120.300 0.026 0.000 2.326 247 Y HA 0.268 4.821 4.550 0.005 0.000 0.333 247 Y C -1.253 174.665 175.900 0.029 0.000 1.240 247 Y CA -1.309 56.807 58.100 0.027 0.000 1.365 247 Y CB 0.152 38.627 38.460 0.025 0.000 1.289 247 Y HN 0.531 nan 8.280 nan 0.000 0.548 248 P HA -0.170 nan 4.420 nan 0.000 0.216 248 P C 0.767 178.140 177.300 0.122 0.000 1.150 248 P CA 1.682 64.855 63.100 0.121 0.000 0.843 248 P CB 0.366 32.116 31.700 0.084 0.000 0.787 249 E N -0.302 119.962 120.200 0.107 0.000 2.106 249 E HA -0.164 4.188 4.350 0.005 0.000 0.192 249 E C 1.923 178.591 176.600 0.113 0.000 0.984 249 E CA 1.060 57.506 56.400 0.076 0.000 0.806 249 E CB -0.672 29.022 29.700 -0.011 0.000 0.750 249 E HN 0.421 nan 8.360 nan 0.000 0.458 250 E N 0.542 120.814 120.200 0.120 0.000 2.031 250 E HA -0.203 4.150 4.350 0.005 0.000 0.193 250 E C 2.127 178.777 176.600 0.082 0.000 0.994 250 E CA 1.089 57.541 56.400 0.088 0.000 0.800 250 E CB -0.244 29.518 29.700 0.104 0.000 0.752 250 E HN 0.287 nan 8.360 nan 0.000 0.447 251 A N 0.884 123.763 122.820 0.099 0.000 1.917 251 A HA -0.251 4.072 4.320 0.005 0.000 0.219 251 A C 2.075 179.720 177.584 0.102 0.000 1.182 251 A CA 1.688 53.777 52.037 0.088 0.000 0.633 251 A CB -0.865 18.188 19.000 0.088 0.000 0.819 251 A HN 0.436 nan 8.150 nan 0.000 0.448 252 Y N 0.591 120.897 120.300 0.011 0.000 2.114 252 Y HA -0.206 4.347 4.550 0.004 0.000 0.284 252 Y C 2.060 177.960 175.900 0.001 0.000 1.143 252 Y CA 1.768 59.869 58.100 0.002 0.000 1.135 252 Y CB -0.156 38.292 38.460 -0.019 0.000 0.980 252 Y HN 0.240 nan 8.280 nan 0.000 0.499 253 I N 0.610 121.175 120.570 -0.007 0.000 2.361 253 I HA -0.296 3.876 4.170 0.005 0.000 0.251 253 I C 2.631 178.707 176.117 -0.068 0.000 1.133 253 I CA 1.469 62.716 61.300 -0.088 0.000 1.413 253 I CB -1.995 35.982 38.000 -0.038 0.000 1.073 253 I HN 0.408 nan 8.210 nan 0.000 0.424 254 A N 0.617 123.421 122.820 -0.027 0.000 1.877 254 A HA -0.277 4.046 4.320 0.005 0.000 0.216 254 A C 2.151 179.718 177.584 -0.029 0.000 1.186 254 A CA 2.184 54.219 52.037 -0.003 0.000 0.620 254 A CB -0.804 18.210 19.000 0.024 0.000 0.822 254 A HN 0.407 nan 8.150 nan 0.000 0.443 255 D N -0.972 119.385 120.400 -0.071 0.000 2.144 255 D HA -0.117 4.526 4.640 0.005 0.000 0.199 255 D C 1.700 177.924 176.300 -0.128 0.000 0.984 255 D CA 0.796 54.746 54.000 -0.082 0.000 0.834 255 D CB -0.132 40.620 40.800 -0.080 0.000 0.955 255 D HN 0.187 nan 8.370 nan 0.000 0.465 256 L N 0.634 121.714 121.223 -0.238 0.000 2.046 256 L HA -0.119 4.224 4.340 0.005 0.000 0.208 256 L C 1.857 178.696 176.870 -0.051 0.000 1.077 256 L CA 1.750 56.480 54.840 -0.185 0.000 0.747 256 L CB -0.955 40.954 42.059 -0.250 0.000 0.896 256 L HN 0.082 nan 8.230 nan 0.000 0.432 257 D N -0.840 119.547 120.400 -0.021 0.000 2.104 257 D HA -0.180 4.463 4.640 0.005 0.000 0.194 257 D C 2.141 178.454 176.300 0.022 0.000 0.994 257 D CA 1.413 55.427 54.000 0.024 0.000 0.830 257 D CB 0.010 40.832 40.800 0.038 0.000 0.959 257 D HN 0.319 nan 8.370 nan 0.000 0.452 258 A N -0.011 122.818 122.820 0.016 0.000 2.024 258 A HA -0.157 4.166 4.320 0.005 0.000 0.220 258 A C 1.788 179.387 177.584 0.025 0.000 1.164 258 A CA 1.290 53.345 52.037 0.030 0.000 0.643 258 A CB -0.345 18.676 19.000 0.034 0.000 0.806 258 A HN 0.238 nan 8.150 nan 0.000 0.451 259 K N -0.325 120.083 120.400 0.012 0.000 2.684 259 K HA 0.306 4.629 4.320 0.005 0.000 0.215 259 K C -0.226 176.386 176.600 0.020 0.000 1.073 259 K CA 0.158 56.454 56.287 0.014 0.000 1.197 259 K CB 0.116 32.619 32.500 0.005 0.000 0.955 259 K HN 0.287 nan 8.250 nan 0.000 0.473 260 S N -2.290 113.425 115.700 0.024 0.000 2.587 260 S HA 0.368 4.840 4.470 0.005 0.000 0.269 260 S C 0.527 175.144 174.600 0.028 0.000 1.154 260 S CA -0.544 57.673 58.200 0.029 0.000 0.824 260 S CB 1.116 64.339 63.200 0.038 0.000 1.118 260 S HN 0.199 nan 8.310 nan 0.000 0.462 261 G N 0.937 109.753 108.800 0.027 0.000 2.511 261 G HA2 0.407 4.370 3.960 0.005 0.000 0.217 261 G HA3 0.407 4.370 3.960 0.005 0.000 0.217 261 G C 0.674 175.596 174.900 0.036 0.000 1.133 261 G CA 0.598 45.712 45.100 0.023 0.000 0.792 261 G HN 1.131 nan 8.290 nan 0.000 0.539 262 A N 0.066 122.914 122.820 0.047 0.000 2.425 262 A HA 0.549 4.872 4.320 0.005 0.000 0.242 262 A C 0.537 178.147 177.584 0.043 0.000 1.077 262 A CA 0.088 52.156 52.037 0.052 0.000 0.781 262 A CB 0.507 19.543 19.000 0.061 0.000 1.020 262 A HN 0.216 nan 8.150 nan 0.000 0.494 263 S N 1.033 116.752 115.700 0.033 0.000 2.404 263 S HA 0.527 5.000 4.470 0.005 0.000 0.309 263 S C -0.663 173.963 174.600 0.043 0.000 1.076 263 S CA -0.460 57.760 58.200 0.034 0.000 1.095 263 S CB -0.732 62.481 63.200 0.022 0.000 0.972 263 S HN 0.477 nan 8.310 nan 0.000 0.484 264 L N 6.219 127.491 121.223 0.082 0.000 2.318 264 L HA 0.595 4.937 4.340 0.005 0.000 0.277 264 L C -0.232 176.762 176.870 0.208 0.000 1.008 264 L CA -0.645 54.292 54.840 0.162 0.000 0.846 264 L CB 0.978 43.159 42.059 0.203 0.000 1.220 264 L HN 0.346 nan 8.230 nan 0.000 0.423 265 K N 4.314 124.869 120.400 0.259 0.000 2.378 265 K HA 0.760 5.083 4.320 0.005 0.000 0.252 265 K C -1.389 175.328 176.600 0.195 0.000 0.931 265 K CA -0.841 55.548 56.287 0.170 0.000 0.794 265 K CB 3.270 35.829 32.500 0.098 0.000 1.181 265 K HN 0.301 nan 8.250 nan 0.000 0.425 266 L N 0.597 121.842 121.223 0.036 0.000 2.526 266 L HA 0.479 4.821 4.340 0.005 0.000 0.263 266 L C -1.467 175.305 176.870 -0.164 0.000 0.943 266 L CA 0.106 54.912 54.840 -0.056 0.000 0.859 266 L CB 2.472 44.479 42.059 -0.088 0.000 1.313 266 L HN 0.589 nan 8.230 nan 0.000 0.406 267 T N 5.357 119.709 114.554 -0.336 0.000 2.921 267 T HA 0.571 4.924 4.350 0.005 0.000 0.297 267 T C -1.187 173.377 174.700 -0.227 0.000 1.013 267 T CA -0.365 61.525 62.100 -0.350 0.000 0.990 267 T CB 1.479 69.897 68.868 -0.749 0.000 1.023 267 T HN 0.331 nan 8.240 nan 0.000 0.447 268 L N 4.132 125.333 121.223 -0.036 0.000 2.260 268 L HA 0.420 4.763 4.340 0.005 0.000 0.289 268 L C 1.089 177.980 176.870 0.036 0.000 1.057 268 L CA 0.029 54.851 54.840 -0.030 0.000 0.811 268 L CB 0.505 42.550 42.059 -0.023 0.000 1.184 268 L HN 0.690 nan 8.230 nan 0.000 0.429 269 L N 2.370 123.581 121.223 -0.020 0.000 2.084 269 L HA 0.137 4.480 4.340 0.005 0.000 0.202 269 L C 0.528 177.388 176.870 -0.017 0.000 1.074 269 L CA 0.542 55.397 54.840 0.024 0.000 0.757 269 L CB -0.014 42.057 42.059 0.020 0.000 0.918 269 L HN 0.686 nan 8.230 nan 0.000 0.444 270 N N -0.641 117.991 118.700 -0.113 0.000 2.653 270 N HA 0.189 4.932 4.740 0.005 0.000 0.261 270 N C -2.339 173.074 175.510 -0.162 0.000 1.216 270 N CA -1.709 51.283 53.050 -0.097 0.000 0.784 270 N CB 1.409 39.845 38.487 -0.084 0.000 1.327 270 N HN -0.256 nan 8.380 nan 0.000 0.539 271 P HA -0.069 nan 4.420 nan 0.000 0.223 271 P C 0.369 177.741 177.300 0.121 0.000 1.144 271 P CA 1.242 64.324 63.100 -0.031 0.000 0.783 271 P CB 0.344 31.957 31.700 -0.146 0.000 0.771 272 K N -1.220 119.221 120.400 0.068 0.000 2.367 272 K HA 0.167 4.490 4.320 0.005 0.000 0.194 272 K C 1.290 177.978 176.600 0.146 0.000 1.027 272 K CA -0.108 56.260 56.287 0.135 0.000 1.075 272 K CB 0.020 32.585 32.500 0.108 0.000 0.845 272 K HN 0.093 nan 8.250 nan 0.000 0.529 273 G N 1.811 110.617 108.800 0.009 0.000 2.484 273 G HA2 -0.138 3.825 3.960 0.005 0.000 0.235 273 G HA3 -0.138 3.825 3.960 0.005 0.000 0.235 273 G C 0.594 175.487 174.900 -0.012 0.000 1.282 273 G CA -0.275 44.787 45.100 -0.063 0.000 0.857 273 G HN 0.385 nan 8.290 nan 0.000 0.571 274 R N 0.911 121.355 120.500 -0.094 0.000 2.310 274 R HA 0.181 4.524 4.340 0.005 0.000 0.202 274 R C 0.232 176.560 176.300 0.046 0.000 0.933 274 R CA 0.130 56.185 56.100 -0.076 0.000 1.054 274 R CB 0.066 30.077 30.300 -0.482 0.000 0.985 274 R HN 0.396 nan 8.270 nan 0.000 0.489 275 I N 1.610 122.132 120.570 -0.079 0.000 2.330 275 I HA 0.284 4.456 4.170 0.005 0.000 0.286 275 I C -1.050 174.982 176.117 -0.143 0.000 1.025 275 I CA -0.754 60.518 61.300 -0.046 0.000 1.197 275 I CB 0.681 38.630 38.000 -0.084 0.000 1.358 275 I HN 0.023 nan 8.210 nan 0.000 0.467 276 W N 4.634 125.922 121.300 -0.020 0.000 2.606 276 W HA 0.566 5.229 4.660 0.004 0.000 0.332 276 W C 0.225 176.739 176.519 -0.009 0.000 1.052 276 W CA -0.452 56.881 57.345 -0.021 0.000 1.223 276 W CB 2.079 31.512 29.460 -0.045 0.000 1.383 276 W HN 0.347 nan 8.180 nan 0.000 0.524 277 T N 0.616 115.291 114.554 0.202 0.000 2.887 277 T HA 0.768 5.120 4.350 0.005 0.000 0.288 277 T C -0.833 173.963 174.700 0.160 0.000 1.021 277 T CA -0.984 61.187 62.100 0.118 0.000 1.000 277 T CB 1.696 70.598 68.868 0.057 0.000 1.034 277 T HN 0.549 nan 8.240 nan 0.000 0.467 278 M N 3.436 123.101 119.600 0.109 0.000 2.037 278 M HA 0.493 4.976 4.480 0.005 0.000 0.255 278 M C -2.146 174.280 176.300 0.211 0.000 0.914 278 M CA -0.536 54.873 55.300 0.182 0.000 0.986 278 M CB 0.837 33.501 32.600 0.107 0.000 1.947 278 M HN 0.567 nan 8.290 nan 0.000 0.419 279 V N 2.980 123.005 119.914 0.185 0.000 2.483 279 V HA 0.807 4.930 4.120 0.005 0.000 0.295 279 V C 0.195 176.232 176.094 -0.096 0.000 1.035 279 V CA -0.761 61.559 62.300 0.033 0.000 0.896 279 V CB 1.648 33.431 31.823 -0.067 0.000 0.986 279 V HN 0.816 nan 8.190 nan 0.000 0.447 280 A N 3.313 125.947 122.820 -0.310 0.000 2.289 280 A HA 0.849 5.171 4.320 0.005 0.000 0.298 280 A C 0.522 177.927 177.584 -0.298 0.000 1.208 280 A CA 0.267 51.908 52.037 -0.660 0.000 0.845 280 A CB 0.328 18.893 19.000 -0.725 0.000 1.125 280 A HN 2.092 nan 8.150 nan 0.000 0.517 281 G N 1.015 109.656 108.800 -0.264 0.000 3.226 281 G HA2 0.323 4.286 3.960 0.005 0.000 0.685 281 G HA3 0.323 4.286 3.960 0.005 0.000 0.685 281 G C 0.620 175.480 174.900 -0.067 0.000 1.207 281 G CA -0.107 44.907 45.100 -0.143 0.000 0.877 281 G HN 1.582 nan 8.290 nan 0.000 0.585 282 G N 0.667 109.442 108.800 -0.042 0.000 2.404 282 G HA2 0.245 4.208 3.960 0.005 0.000 0.215 282 G HA3 0.245 4.208 3.960 0.005 0.000 0.215 282 G C 1.929 176.839 174.900 0.016 0.000 1.174 282 G CA 1.894 46.994 45.100 0.001 0.000 0.780 282 G HN 1.824 nan 8.290 nan 0.000 0.537 283 G N 1.207 110.007 108.800 0.001 0.000 2.421 283 G HA2 0.015 3.978 3.960 0.005 0.000 0.216 283 G HA3 0.015 3.978 3.960 0.005 0.000 0.216 283 G C 2.087 176.998 174.900 0.018 0.000 1.171 283 G CA 1.646 46.747 45.100 0.002 0.000 0.775 283 G HN 0.646 nan 8.290 nan 0.000 0.543 284 A N 1.126 123.964 122.820 0.030 0.000 1.940 284 A HA -0.067 4.256 4.320 0.005 0.000 0.219 284 A C 2.753 180.469 177.584 0.221 0.000 1.176 284 A CA 2.743 54.844 52.037 0.107 0.000 0.631 284 A CB -0.818 18.266 19.000 0.140 0.000 0.814 284 A HN 0.816 nan 8.150 nan 0.000 0.446 285 S N -0.342 115.444 115.700 0.144 0.000 2.382 285 S HA -0.122 4.351 4.470 0.005 0.000 0.228 285 S C 1.783 176.472 174.600 0.149 0.000 1.027 285 S CA 1.533 59.830 58.200 0.162 0.000 0.991 285 S CB -0.867 62.404 63.200 0.118 0.000 0.823 285 S HN 0.289 nan 8.310 nan 0.000 0.469 286 V N 1.631 121.598 119.914 0.089 0.000 2.343 286 V HA -0.110 4.013 4.120 0.005 0.000 0.247 286 V C 2.708 178.817 176.094 0.025 0.000 1.051 286 V CA 1.646 63.969 62.300 0.039 0.000 1.036 286 V CB -0.862 30.966 31.823 0.008 0.000 0.654 286 V HN 0.472 nan 8.190 nan 0.000 0.451 287 V N -1.174 118.750 119.914 0.016 0.000 2.295 287 V HA -0.271 3.852 4.120 0.005 0.000 0.246 287 V C 2.214 178.261 176.094 -0.079 0.000 1.049 287 V CA 2.065 64.328 62.300 -0.061 0.000 1.024 287 V CB -0.758 30.984 31.823 -0.136 0.000 0.648 287 V HN 0.507 nan 8.190 nan 0.000 0.447 288 Y N 0.705 120.987 120.300 -0.031 0.000 2.181 288 Y HA -0.217 4.335 4.550 0.004 0.000 0.288 288 Y C 2.860 178.741 175.900 -0.032 0.000 1.146 288 Y CA 1.890 59.972 58.100 -0.029 0.000 1.164 288 Y CB -0.531 37.926 38.460 -0.006 0.000 0.982 288 Y HN 0.179 nan 8.280 nan 0.000 0.515 289 S N -0.105 115.675 115.700 0.134 0.000 2.356 289 S HA -0.201 4.272 4.470 0.005 0.000 0.223 289 S C 1.545 176.141 174.600 -0.008 0.000 1.032 289 S CA 1.503 59.731 58.200 0.047 0.000 1.005 289 S CB -0.416 62.791 63.200 0.013 0.000 0.867 289 S HN 0.472 nan 8.310 nan 0.000 0.449 290 D N 1.224 121.610 120.400 -0.023 0.000 2.133 290 D HA -0.084 4.558 4.640 0.005 0.000 0.195 290 D C 2.092 178.363 176.300 -0.049 0.000 0.997 290 D CA 1.460 55.434 54.000 -0.045 0.000 0.840 290 D CB -0.822 39.947 40.800 -0.051 0.000 0.947 290 D HN 0.343 nan 8.370 nan 0.000 0.452 291 T N 0.871 115.391 114.554 -0.056 0.000 2.737 291 T HA -0.053 4.299 4.350 0.005 0.000 0.265 291 T C 2.268 176.927 174.700 -0.068 0.000 1.038 291 T CA 0.507 62.563 62.100 -0.074 0.000 1.144 291 T CB -0.226 68.575 68.868 -0.112 0.000 0.866 291 T HN 0.135 nan 8.240 nan 0.000 0.434 292 I N 0.890 121.433 120.570 -0.045 0.000 2.208 292 I HA -0.217 3.956 4.170 0.005 0.000 0.245 292 I C 2.627 178.706 176.117 -0.062 0.000 1.097 292 I CA 0.965 62.229 61.300 -0.059 0.000 1.363 292 I CB -0.431 37.549 38.000 -0.033 0.000 1.051 292 I HN 0.328 nan 8.210 nan 0.000 0.413 293 C N 0.156 119.426 119.300 -0.049 0.000 2.440 293 C HA -0.176 4.287 4.460 0.005 0.000 0.278 293 C C 2.541 177.509 174.990 -0.038 0.000 1.295 293 C CA 1.074 60.066 59.018 -0.044 0.000 1.738 293 C CB -1.057 26.655 27.740 -0.047 0.000 1.987 293 C HN 0.554 nan 8.230 nan 0.000 0.492 294 D N 0.567 120.942 120.400 -0.042 0.000 2.178 294 D HA -0.077 4.566 4.640 0.005 0.000 0.201 294 D C 1.450 177.737 176.300 -0.021 0.000 0.980 294 D CA 0.926 54.907 54.000 -0.032 0.000 0.842 294 D CB -0.122 40.655 40.800 -0.038 0.000 0.948 294 D HN 0.435 nan 8.370 nan 0.000 0.472 295 L N -1.065 120.130 121.223 -0.047 0.000 2.653 295 L HA 0.353 4.696 4.340 0.005 0.000 0.232 295 L C 1.423 178.298 176.870 0.010 0.000 1.169 295 L CA 0.292 55.105 54.840 -0.045 0.000 0.951 295 L CB -0.069 41.841 42.059 -0.249 0.000 1.181 295 L HN 0.287 nan 8.230 nan 0.000 0.460 296 G N 0.091 108.896 108.800 0.008 0.000 2.176 296 G HA2 -0.254 3.709 3.960 0.005 0.000 0.253 296 G HA3 -0.254 3.709 3.960 0.005 0.000 0.253 296 G C 0.809 175.710 174.900 0.002 0.000 0.979 296 G CA 0.035 45.149 45.100 0.024 0.000 0.641 296 G HN 0.504 nan 8.290 nan 0.000 0.530 297 G N -0.368 108.414 108.800 -0.030 0.000 3.233 297 G HA2 0.353 4.316 3.960 0.005 0.000 0.227 297 G HA3 0.353 4.316 3.960 0.005 0.000 0.227 297 G C 1.470 176.345 174.900 -0.042 0.000 1.175 297 G CA 1.293 46.370 45.100 -0.039 0.000 0.781 297 G HN 1.078 nan 8.290 nan 0.000 0.542 298 V N 0.926 120.819 119.914 -0.034 0.000 2.392 298 V HA -0.194 3.929 4.120 0.005 0.000 0.249 298 V C 2.158 178.228 176.094 -0.040 0.000 1.059 298 V CA 2.181 64.457 62.300 -0.040 0.000 1.051 298 V CB -0.170 31.633 31.823 -0.034 0.000 0.658 298 V HN 0.391 nan 8.190 nan 0.000 0.455 299 N N -0.168 118.516 118.700 -0.026 0.000 2.457 299 N HA -0.031 4.712 4.740 0.005 0.000 0.180 299 N C 1.419 176.912 175.510 -0.027 0.000 1.050 299 N CA 0.753 53.791 53.050 -0.019 0.000 0.906 299 N CB -0.008 38.479 38.487 0.000 0.000 0.968 299 N HN 0.577 nan 8.380 nan 0.000 0.445 300 E N 0.288 120.462 120.200 -0.044 0.000 2.481 300 E HA 0.053 4.406 4.350 0.005 0.000 0.198 300 E C -0.020 176.496 176.600 -0.139 0.000 1.027 300 E CA -0.314 56.044 56.400 -0.071 0.000 0.900 300 E CB 0.170 29.831 29.700 -0.065 0.000 0.993 300 E HN 0.109 nan 8.360 nan 0.000 0.482 301 L N 1.395 122.538 121.223 -0.133 0.000 2.485 301 L HA 0.142 4.485 4.340 0.005 0.000 0.279 301 L C 1.064 177.760 176.870 -0.291 0.000 1.124 301 L CA 0.075 54.807 54.840 -0.180 0.000 0.888 301 L CB 0.696 42.691 42.059 -0.106 0.000 1.217 301 L HN -0.071 nan 8.230 nan 0.000 0.464 302 A N 4.695 127.179 122.820 -0.560 0.000 1.897 302 A HA 0.028 4.350 4.320 0.005 0.000 0.215 302 A C 0.780 177.935 177.584 -0.715 0.000 1.181 302 A CA 1.343 52.825 52.037 -0.923 0.000 0.620 302 A CB -0.432 17.206 19.000 -2.271 0.000 0.821 302 A HN 0.851 nan 8.150 nan 0.000 0.443 303 N N -2.281 116.112 118.700 -0.511 0.000 2.732 303 N HA 0.481 5.224 4.740 0.005 0.000 0.259 303 N C -1.121 174.400 175.510 0.019 0.000 1.402 303 N CA -0.369 52.538 53.050 -0.238 0.000 0.829 303 N CB 1.030 39.387 38.487 -0.216 0.000 1.495 303 N HN 0.387 nan 8.380 nan 0.000 0.511 304 Y N -3.032 117.247 120.300 -0.035 0.000 2.588 304 Y HA 0.866 5.419 4.550 0.004 0.000 0.343 304 Y C 0.063 176.005 175.900 0.070 0.000 1.065 304 Y CA -0.419 57.691 58.100 0.017 0.000 1.038 304 Y CB 1.405 39.868 38.460 0.005 0.000 1.297 304 Y HN 1.039 nan 8.280 nan 0.000 0.467 305 G N 0.844 109.746 108.800 0.170 0.000 2.339 305 G HA2 0.439 4.402 3.960 0.005 0.000 0.275 305 G HA3 0.439 4.402 3.960 0.005 0.000 0.275 305 G C -1.786 173.223 174.900 0.182 0.000 1.323 305 G CA -0.333 44.839 45.100 0.121 0.000 0.927 305 G HN 1.448 nan 8.290 nan 0.000 0.486 306 E N -2.008 118.309 120.200 0.194 0.000 2.392 306 E HA 0.504 4.857 4.350 0.005 0.000 0.281 306 E C -1.925 174.662 176.600 -0.023 0.000 1.088 306 E CA -1.092 55.360 56.400 0.087 0.000 0.850 306 E CB 1.334 31.049 29.700 0.025 0.000 1.267 306 E HN 1.716 nan 8.360 nan 0.000 0.438 307 Y N -0.107 119.994 120.300 -0.332 0.000 2.426 307 Y HA 0.790 5.342 4.550 0.004 0.000 0.325 307 Y C -1.263 174.521 175.900 -0.193 0.000 0.989 307 Y CA -0.702 57.144 58.100 -0.424 0.000 1.284 307 Y CB 1.475 39.472 38.460 -0.772 0.000 1.104 307 Y HN 0.512 nan 8.280 nan 0.000 0.481 308 S N 1.518 117.094 115.700 -0.206 0.000 2.632 308 S HA 0.767 5.239 4.470 0.005 0.000 0.289 308 S C 0.381 174.930 174.600 -0.085 0.000 1.115 308 S CA -0.609 57.464 58.200 -0.211 0.000 0.889 308 S CB 1.531 64.644 63.200 -0.144 0.000 1.116 308 S HN 1.681 nan 8.310 nan 0.000 0.486 309 G N 0.508 109.267 108.800 -0.069 0.000 2.204 309 G HA2 0.198 4.161 3.960 0.005 0.000 0.244 309 G HA3 0.198 4.161 3.960 0.005 0.000 0.244 309 G C 0.433 175.414 174.900 0.135 0.000 1.062 309 G CA 0.105 45.252 45.100 0.078 0.000 0.798 309 G HN 2.128 nan 8.290 nan 0.000 0.496 310 A N -1.708 121.143 122.820 0.052 0.000 2.648 310 A HA 0.121 4.444 4.320 0.005 0.000 0.297 310 A C -0.848 176.796 177.584 0.099 0.000 1.467 310 A CA 0.975 53.073 52.037 0.102 0.000 0.731 310 A CB -1.490 17.682 19.000 0.287 0.000 1.085 310 A HN 1.288 nan 8.150 nan 0.000 0.437 311 P HA 0.435 nan 4.420 nan 0.000 0.274 311 P C 0.717 178.084 177.300 0.111 0.000 1.231 311 P CA 0.284 63.448 63.100 0.106 0.000 0.790 311 P CB 0.802 32.586 31.700 0.141 0.000 0.951 312 S N 0.090 115.850 115.700 0.100 0.000 2.617 312 S HA 0.025 4.498 4.470 0.005 0.000 0.259 312 S C 1.374 176.041 174.600 0.112 0.000 1.301 312 S CA -0.055 58.202 58.200 0.094 0.000 0.984 312 S CB 0.312 63.560 63.200 0.079 0.000 0.954 312 S HN 0.647 nan 8.310 nan 0.000 0.572 313 E N 0.163 120.424 120.200 0.102 0.000 2.077 313 E HA -0.283 4.069 4.350 0.005 0.000 0.193 313 E C 1.971 178.655 176.600 0.141 0.000 0.989 313 E CA 1.392 57.861 56.400 0.116 0.000 0.800 313 E CB -0.369 29.382 29.700 0.086 0.000 0.746 313 E HN 0.682 nan 8.360 nan 0.000 0.452 314 Q N 0.688 120.560 119.800 0.120 0.000 2.084 314 Q HA -0.193 4.150 4.340 0.005 0.000 0.202 314 Q C 2.135 178.259 176.000 0.206 0.000 0.978 314 Q CA 2.269 58.165 55.803 0.156 0.000 0.844 314 Q CB -0.114 28.686 28.738 0.104 0.000 0.898 314 Q HN 0.495 nan 8.270 nan 0.000 0.426 315 Q N -1.052 118.839 119.800 0.152 0.000 2.096 315 Q HA -0.137 4.206 4.340 0.005 0.000 0.204 315 Q C 2.022 178.117 176.000 0.160 0.000 0.982 315 Q CA 1.986 57.876 55.803 0.145 0.000 0.850 315 Q CB -0.134 28.672 28.738 0.114 0.000 0.901 315 Q HN 0.421 nan 8.270 nan 0.000 0.422 316 T N 0.175 114.813 114.554 0.140 0.000 2.821 316 T HA -0.194 4.159 4.350 0.005 0.000 0.267 316 T C 1.445 176.193 174.700 0.080 0.000 1.046 316 T CA 1.267 63.407 62.100 0.067 0.000 1.139 316 T CB -0.445 68.463 68.868 0.067 0.000 0.871 316 T HN 0.374 nan 8.240 nan 0.000 0.454 317 Y N 2.431 122.756 120.300 0.042 0.000 2.145 317 Y HA -0.181 4.372 4.550 0.004 0.000 0.286 317 Y C 2.007 177.945 175.900 0.063 0.000 1.145 317 Y CA 1.476 59.599 58.100 0.039 0.000 1.148 317 Y CB -0.420 38.069 38.460 0.048 0.000 0.981 317 Y HN 0.098 nan 8.280 nan 0.000 0.507 318 D N -0.974 119.466 120.400 0.067 0.000 2.144 318 D HA -0.213 4.430 4.640 0.005 0.000 0.200 318 D C 1.893 178.219 176.300 0.044 0.000 0.978 318 D CA 1.463 55.489 54.000 0.042 0.000 0.833 318 D CB -0.604 40.337 40.800 0.235 0.000 0.961 318 D HN 0.517 nan 8.370 nan 0.000 0.470 319 Y N 1.566 121.834 120.300 -0.054 0.000 2.133 319 Y HA -0.163 4.389 4.550 0.005 0.000 0.287 319 Y C 2.369 178.158 175.900 -0.185 0.000 1.134 319 Y CA 1.918 59.975 58.100 -0.072 0.000 1.133 319 Y CB -0.191 38.222 38.460 -0.078 0.000 0.987 319 Y HN -0.060 nan 8.280 nan 0.000 0.502 320 A N 1.284 124.099 122.820 -0.009 0.000 1.908 320 A HA -0.271 4.052 4.320 0.005 0.000 0.218 320 A C 2.199 179.555 177.584 -0.381 0.000 1.181 320 A CA 2.264 54.197 52.037 -0.175 0.000 0.627 320 A CB -0.883 17.997 19.000 -0.199 0.000 0.818 320 A HN 0.650 nan 8.150 nan 0.000 0.445 321 K N -0.958 119.143 120.400 -0.499 0.000 2.283 321 K HA -0.090 4.233 4.320 0.005 0.000 0.202 321 K C 1.532 177.737 176.600 -0.659 0.000 1.048 321 K CA 1.777 57.647 56.287 -0.694 0.000 0.948 321 K CB -0.613 31.509 32.500 -0.630 0.000 0.742 321 K HN 0.316 nan 8.250 nan 0.000 0.458 322 T N 1.744 116.026 114.554 -0.454 0.000 2.812 322 T HA 0.013 4.366 4.350 0.005 0.000 0.264 322 T C 1.905 176.342 174.700 -0.438 0.000 1.042 322 T CA 1.143 63.006 62.100 -0.396 0.000 1.140 322 T CB -0.125 68.573 68.868 -0.282 0.000 0.870 322 T HN 0.156 nan 8.240 nan 0.000 0.445 323 I N 0.821 121.125 120.570 -0.443 0.000 2.252 323 I HA -0.099 4.073 4.170 0.005 0.000 0.245 323 I C 2.203 177.937 176.117 -0.639 0.000 1.102 323 I CA 1.020 62.049 61.300 -0.452 0.000 1.385 323 I CB -0.320 37.527 38.000 -0.254 0.000 1.064 323 I HN 0.185 nan 8.210 nan 0.000 0.414 324 L N -0.463 120.375 121.223 -0.641 0.000 2.046 324 L HA -0.245 4.098 4.340 0.005 0.000 0.208 324 L C 2.722 179.156 176.870 -0.725 0.000 1.077 324 L CA 1.558 55.970 54.840 -0.712 0.000 0.747 324 L CB -0.745 40.804 42.059 -0.851 0.000 0.896 324 L HN 0.271 nan 8.230 nan 0.000 0.432 325 S N 0.270 115.513 115.700 -0.762 0.000 2.356 325 S HA -0.164 4.309 4.470 0.005 0.000 0.223 325 S C 2.026 176.372 174.600 -0.424 0.000 1.032 325 S CA 1.218 59.151 58.200 -0.444 0.000 1.005 325 S CB -0.224 62.789 63.200 -0.312 0.000 0.867 325 S HN 0.301 nan 8.310 nan 0.000 0.449 326 L N 1.362 122.275 121.223 -0.517 0.000 2.131 326 L HA -0.058 4.284 4.340 0.005 0.000 0.210 326 L C 2.479 178.928 176.870 -0.701 0.000 1.092 326 L CA 1.604 56.138 54.840 -0.509 0.000 0.759 326 L CB -0.450 41.328 42.059 -0.468 0.000 0.903 326 L HN 0.591 nan 8.230 nan 0.000 0.435 327 M N -1.969 117.011 119.600 -1.034 0.000 2.495 327 M HA 0.121 4.604 4.480 0.005 0.000 0.237 327 M C 0.763 176.687 176.300 -0.626 0.000 1.131 327 M CA 0.716 55.410 55.300 -1.010 0.000 1.032 327 M CB -0.162 31.500 32.600 -1.564 0.000 1.513 327 M HN 0.081 nan 8.290 nan 0.000 0.488 328 T N -2.915 111.273 114.554 -0.609 0.000 3.293 328 T HA 0.416 4.769 4.350 0.005 0.000 0.276 328 T C 1.123 175.531 174.700 -0.486 0.000 1.003 328 T CA -0.734 60.839 62.100 -0.879 0.000 0.916 328 T CB 0.179 68.677 68.868 -0.615 0.000 1.134 328 T HN 0.315 nan 8.240 nan 0.000 0.530 329 R N 1.319 121.677 120.500 -0.236 0.000 2.090 329 R HA 0.243 4.586 4.340 0.005 0.000 0.219 329 R C -0.189 176.173 176.300 0.103 0.000 1.100 329 R CA 0.864 56.937 56.100 -0.045 0.000 0.991 329 R CB 0.017 30.290 30.300 -0.046 0.000 0.893 329 R HN 0.528 nan 8.270 nan 0.000 0.443 330 E N 0.323 120.618 120.200 0.159 0.000 2.293 330 E HA 0.358 4.711 4.350 0.005 0.000 0.270 330 E C -1.095 175.696 176.600 0.317 0.000 0.879 330 E CA -0.658 55.867 56.400 0.208 0.000 0.756 330 E CB 1.761 31.539 29.700 0.129 0.000 1.208 330 E HN -0.195 nan 8.360 nan 0.000 0.428 331 K N 1.329 121.830 120.400 0.169 0.000 2.295 331 K HA 0.166 4.489 4.320 0.005 0.000 0.270 331 K C -0.299 176.396 176.600 0.159 0.000 1.011 331 K CA -0.354 55.990 56.287 0.096 0.000 0.953 331 K CB 0.490 32.912 32.500 -0.131 0.000 0.956 331 K HN 0.524 nan 8.250 nan 0.000 0.477 332 H N 2.995 122.125 119.070 0.100 0.000 2.492 332 H HA 0.164 4.723 4.556 0.005 0.000 0.345 332 H C -2.041 173.321 175.328 0.055 0.000 1.136 332 H CA -2.309 53.790 56.048 0.084 0.000 1.202 332 H CB 1.916 31.745 29.762 0.112 0.000 1.524 332 H HN 0.328 nan 8.280 nan 0.000 0.506 333 P HA -0.103 nan 4.420 nan 0.000 0.218 333 P C 0.171 177.556 177.300 0.142 0.000 1.148 333 P CA 1.173 64.253 63.100 -0.033 0.000 0.822 333 P CB 0.406 32.019 31.700 -0.145 0.000 0.784 334 D N -1.200 119.448 120.400 0.413 0.000 2.388 334 D HA 0.261 4.904 4.640 0.005 0.000 0.221 334 D C 1.254 177.689 176.300 0.224 0.000 1.133 334 D CA 0.484 54.664 54.000 0.300 0.000 0.831 334 D CB -0.119 40.859 40.800 0.298 0.000 0.962 334 D HN 0.073 nan 8.370 nan 0.000 0.502 335 G N 1.084 110.023 108.800 0.232 0.000 2.752 335 G HA2 -0.278 3.685 3.960 0.005 0.000 0.234 335 G HA3 -0.278 3.685 3.960 0.005 0.000 0.234 335 G C -0.295 174.672 174.900 0.113 0.000 1.367 335 G CA -0.486 44.710 45.100 0.160 0.000 0.879 335 G HN 0.268 nan 8.290 nan 0.000 0.563 336 K N -1.224 119.242 120.400 0.110 0.000 2.466 336 K HA 0.745 5.067 4.320 0.005 0.000 0.260 336 K C -0.656 176.023 176.600 0.131 0.000 1.011 336 K CA -0.909 55.437 56.287 0.099 0.000 0.871 336 K CB 2.277 34.857 32.500 0.134 0.000 1.404 336 K HN 0.453 nan 8.250 nan 0.000 0.450 337 I N 2.106 122.771 120.570 0.159 0.000 2.498 337 I HA 0.286 4.459 4.170 0.005 0.000 0.290 337 I C -1.423 174.824 176.117 0.217 0.000 1.032 337 I CA -1.071 60.351 61.300 0.204 0.000 1.073 337 I CB 1.802 39.899 38.000 0.161 0.000 1.251 337 I HN 0.277 nan 8.210 nan 0.000 0.426 338 L N 8.093 129.442 121.223 0.210 0.000 2.325 338 L HA 0.549 4.892 4.340 0.005 0.000 0.281 338 L C -1.011 175.973 176.870 0.189 0.000 1.004 338 L CA -0.294 54.650 54.840 0.172 0.000 0.823 338 L CB 1.157 43.257 42.059 0.069 0.000 1.236 338 L HN 0.312 nan 8.230 nan 0.000 0.415 339 I N 7.203 127.857 120.570 0.140 0.000 2.306 339 I HA 0.275 4.447 4.170 0.005 0.000 0.288 339 I C -0.016 176.101 176.117 0.000 0.000 1.036 339 I CA -0.128 61.226 61.300 0.090 0.000 1.221 339 I CB 0.990 38.995 38.000 0.009 0.000 1.385 339 I HN 0.565 nan 8.210 nan 0.000 0.472 340 I N 6.339 126.928 120.570 0.032 0.000 2.317 340 I HA 0.322 4.495 4.170 0.005 0.000 0.286 340 I C 0.873 177.005 176.117 0.024 0.000 1.119 340 I CA -0.107 61.199 61.300 0.009 0.000 1.228 340 I CB 0.764 38.742 38.000 -0.037 0.000 1.476 340 I HN 0.584 nan 8.210 nan 0.000 0.514 341 G N 3.005 111.695 108.800 -0.182 0.000 2.820 341 G HA2 0.898 4.861 3.960 0.005 0.000 0.291 341 G HA3 0.898 4.861 3.960 0.005 0.000 0.291 341 G C -0.533 174.331 174.900 -0.061 0.000 1.323 341 G CA -0.828 44.130 45.100 -0.235 0.000 1.055 341 G HN 0.637 nan 8.290 nan 0.000 0.520 342 G N -1.493 107.399 108.800 0.153 0.000 2.361 342 G HA2 0.570 4.533 3.960 0.005 0.000 0.299 342 G HA3 0.570 4.533 3.960 0.005 0.000 0.299 342 G C -0.084 174.879 174.900 0.104 0.000 1.544 342 G CA 0.407 45.576 45.100 0.114 0.000 0.860 342 G HN 1.316 nan 8.290 nan 0.000 0.610 343 S N -0.674 115.035 115.700 0.014 0.000 2.502 343 S HA 0.632 5.105 4.470 0.005 0.000 0.251 343 S C 0.512 175.050 174.600 -0.103 0.000 1.254 343 S CA -0.426 57.743 58.200 -0.052 0.000 0.989 343 S CB 0.351 63.508 63.200 -0.071 0.000 1.015 343 S HN 0.691 nan 8.310 nan 0.000 0.529 344 I N 1.295 121.785 120.570 -0.133 0.000 2.354 344 I HA 0.433 4.606 4.170 0.005 0.000 0.286 344 I C 0.453 176.464 176.117 -0.177 0.000 1.007 344 I CA -0.709 60.485 61.300 -0.178 0.000 1.167 344 I CB 0.887 38.778 38.000 -0.181 0.000 1.320 344 I HN 0.737 nan 8.210 nan 0.000 0.458 345 A N 5.800 128.494 122.820 -0.211 0.000 2.483 345 A HA 0.183 4.506 4.320 0.005 0.000 0.238 345 A C 0.863 178.311 177.584 -0.226 0.000 1.070 345 A CA -0.073 51.802 52.037 -0.270 0.000 0.770 345 A CB 0.213 19.026 19.000 -0.311 0.000 1.008 345 A HN 0.815 nan 8.150 nan 0.000 0.497 346 N N 0.211 118.739 118.700 -0.286 0.000 2.387 346 N HA 0.033 4.776 4.740 0.005 0.000 0.176 346 N C 0.806 176.321 175.510 0.008 0.000 1.022 346 N CA 1.957 54.950 53.050 -0.095 0.000 0.883 346 N CB 0.002 38.519 38.487 0.051 0.000 1.019 346 N HN 0.847 nan 8.380 nan 0.000 0.435 347 F N -0.932 119.000 119.950 -0.030 0.000 2.856 347 F HA 0.409 4.939 4.527 0.005 0.000 0.338 347 F C 0.482 176.268 175.800 -0.023 0.000 1.005 347 F CA -0.544 57.443 58.000 -0.022 0.000 1.155 347 F CB -0.634 38.354 39.000 -0.020 0.000 1.010 347 F HN -0.396 nan 8.300 nan 0.000 0.587 348 T N 3.461 117.787 114.554 -0.381 0.000 2.908 348 T HA -0.063 4.290 4.350 0.005 0.000 0.301 348 T C 0.052 174.709 174.700 -0.072 0.000 1.019 348 T CA 0.225 62.220 62.100 -0.175 0.000 1.152 348 T CB -0.083 68.616 68.868 -0.283 0.000 0.966 348 T HN 0.225 nan 8.240 nan 0.000 0.540 349 N N 3.700 122.398 118.700 -0.002 0.000 2.421 349 N HA 0.045 4.788 4.740 0.005 0.000 0.260 349 N C 1.023 176.514 175.510 -0.033 0.000 1.173 349 N CA -0.227 52.822 53.050 -0.001 0.000 0.960 349 N CB 0.206 38.711 38.487 0.030 0.000 1.273 349 N HN 0.337 nan 8.380 nan 0.000 0.497 350 V N 3.258 123.116 119.914 -0.093 0.000 2.490 350 V HA -0.237 3.886 4.120 0.005 0.000 0.250 350 V C 2.262 178.246 176.094 -0.182 0.000 1.061 350 V CA 2.062 64.231 62.300 -0.218 0.000 1.064 350 V CB -0.996 30.631 31.823 -0.326 0.000 0.670 350 V HN 0.734 nan 8.190 nan 0.000 0.461 351 A N 0.152 122.929 122.820 -0.073 0.000 1.902 351 A HA -0.128 4.195 4.320 0.005 0.000 0.217 351 A C 2.438 180.060 177.584 0.063 0.000 1.181 351 A CA 2.132 54.169 52.037 0.000 0.000 0.623 351 A CB -0.728 18.273 19.000 0.002 0.000 0.818 351 A HN 0.565 nan 8.150 nan 0.000 0.443 352 A N -0.310 122.543 122.820 0.054 0.000 1.898 352 A HA -0.072 4.251 4.320 0.005 0.000 0.216 352 A C 2.459 180.121 177.584 0.130 0.000 1.181 352 A CA 2.496 54.582 52.037 0.081 0.000 0.620 352 A CB -1.405 17.634 19.000 0.065 0.000 0.819 352 A HN 0.750 nan 8.150 nan 0.000 0.442 353 T N -3.111 111.535 114.554 0.153 0.000 2.746 353 T HA -0.123 4.230 4.350 0.005 0.000 0.267 353 T C 1.615 176.541 174.700 0.377 0.000 1.039 353 T CA 1.436 63.688 62.100 0.253 0.000 1.142 353 T CB -0.529 68.533 68.868 0.323 0.000 0.866 353 T HN 0.165 nan 8.240 nan 0.000 0.444 354 F N 2.194 122.194 119.950 0.083 0.000 2.234 354 F HA 0.249 4.778 4.527 0.004 0.000 0.299 354 F C 2.411 178.240 175.800 0.048 0.000 1.087 354 F CA -0.004 58.033 58.000 0.062 0.000 1.340 354 F CB -0.621 38.419 39.000 0.066 0.000 1.031 354 F HN 0.215 nan 8.300 nan 0.000 0.500 355 K N -0.294 120.243 120.400 0.229 0.000 2.063 355 K HA -0.142 4.181 4.320 0.005 0.000 0.208 355 K C 2.418 179.088 176.600 0.118 0.000 1.048 355 K CA 1.289 57.655 56.287 0.132 0.000 0.928 355 K CB -0.821 31.735 32.500 0.093 0.000 0.713 355 K HN 0.336 nan 8.250 nan 0.000 0.442 356 G N 1.350 110.237 108.800 0.145 0.000 2.418 356 G HA2 -0.221 3.742 3.960 0.005 0.000 0.217 356 G HA3 -0.221 3.742 3.960 0.005 0.000 0.217 356 G C 1.496 176.503 174.900 0.179 0.000 1.158 356 G CA 0.672 45.884 45.100 0.186 0.000 0.771 356 G HN 0.146 nan 8.290 nan 0.000 0.545 357 I N 0.332 120.944 120.570 0.069 0.000 2.226 357 I HA -0.152 4.021 4.170 0.005 0.000 0.245 357 I C 2.755 178.859 176.117 -0.022 0.000 1.100 357 I CA 0.438 61.708 61.300 -0.050 0.000 1.374 357 I CB -0.314 37.557 38.000 -0.215 0.000 1.057 357 I HN 0.019 nan 8.210 nan 0.000 0.413 358 V N 0.887 120.802 119.914 0.002 0.000 2.343 358 V HA -0.283 3.839 4.120 0.005 0.000 0.247 358 V C 2.608 178.742 176.094 0.066 0.000 1.051 358 V CA 1.865 64.171 62.300 0.010 0.000 1.036 358 V CB -0.684 31.150 31.823 0.020 0.000 0.654 358 V HN 0.366 nan 8.190 nan 0.000 0.451 359 R N -0.270 120.302 120.500 0.121 0.000 2.105 359 R HA -0.166 4.176 4.340 0.005 0.000 0.239 359 R C 2.381 178.871 176.300 0.317 0.000 1.135 359 R CA 1.533 57.730 56.100 0.162 0.000 0.967 359 R CB -0.535 29.807 30.300 0.069 0.000 0.861 359 R HN 0.562 nan 8.270 nan 0.000 0.442 360 A N 0.899 123.928 122.820 0.348 0.000 1.898 360 A HA -0.123 4.200 4.320 0.005 0.000 0.216 360 A C 2.103 179.779 177.584 0.153 0.000 1.181 360 A CA 1.140 53.296 52.037 0.198 0.000 0.620 360 A CB -0.388 18.538 19.000 -0.124 0.000 0.819 360 A HN 0.190 nan 8.150 nan 0.000 0.442 361 I N -1.018 119.587 120.570 0.059 0.000 2.315 361 I HA -0.227 3.945 4.170 0.005 0.000 0.248 361 I C 2.687 178.843 176.117 0.064 0.000 1.117 361 I CA 1.567 62.881 61.300 0.022 0.000 1.404 361 I CB -0.272 37.706 38.000 -0.036 0.000 1.071 361 I HN 0.371 nan 8.210 nan 0.000 0.419 362 R N 1.003 121.545 120.500 0.069 0.000 2.096 362 R HA -0.186 4.157 4.340 0.005 0.000 0.235 362 R C 1.632 177.963 176.300 0.052 0.000 1.127 362 R CA 1.846 57.974 56.100 0.048 0.000 0.968 362 R CB -0.104 30.218 30.300 0.038 0.000 0.861 362 R HN 0.273 nan 8.270 nan 0.000 0.440 363 D N -0.747 119.720 120.400 0.112 0.000 2.269 363 D HA -0.131 4.511 4.640 0.005 0.000 0.208 363 D C 0.509 176.706 176.300 -0.172 0.000 0.963 363 D CA 1.180 55.188 54.000 0.013 0.000 0.864 363 D CB 0.080 40.947 40.800 0.111 0.000 0.936 363 D HN 0.401 nan 8.370 nan 0.000 0.505 364 Y N 0.517 120.792 120.300 -0.042 0.000 2.584 364 Y HA 0.102 4.654 4.550 0.004 0.000 0.254 364 Y C 2.051 177.912 175.900 -0.064 0.000 1.177 364 Y CA -0.442 57.614 58.100 -0.073 0.000 1.216 364 Y CB 0.139 38.526 38.460 -0.122 0.000 1.172 364 Y HN -0.057 nan 8.280 nan 0.000 0.529 365 Q N -0.145 119.684 119.800 0.048 0.000 2.135 365 Q HA -0.137 4.206 4.340 0.005 0.000 0.204 365 Q C 2.142 178.149 176.000 0.011 0.000 0.981 365 Q CA 1.833 57.647 55.803 0.019 0.000 0.856 365 Q CB -0.600 28.138 28.738 0.000 0.000 0.902 365 Q HN 0.457 nan 8.270 nan 0.000 0.425 366 G N 1.928 110.726 108.800 -0.003 0.000 2.484 366 G HA2 -0.174 3.789 3.960 0.005 0.000 0.215 366 G HA3 -0.174 3.789 3.960 0.005 0.000 0.215 366 G C -0.771 174.149 174.900 0.032 0.000 1.219 366 G CA 0.819 45.919 45.100 0.000 0.000 0.791 366 G HN 0.414 nan 8.290 nan 0.000 0.550 367 P HA -0.009 nan 4.420 nan 0.000 0.218 367 P C 2.009 179.399 177.300 0.150 0.000 1.148 367 P CA 0.612 63.787 63.100 0.125 0.000 0.822 367 P CB -0.076 31.671 31.700 0.080 0.000 0.784 368 L N -0.715 120.548 121.223 0.066 0.000 2.046 368 L HA -0.180 4.163 4.340 0.005 0.000 0.208 368 L C 2.317 179.221 176.870 0.058 0.000 1.077 368 L CA 1.669 56.531 54.840 0.036 0.000 0.747 368 L CB -0.700 41.356 42.059 -0.004 0.000 0.896 368 L HN -0.044 nan 8.230 nan 0.000 0.432 369 K N -0.002 120.424 120.400 0.043 0.000 2.097 369 K HA -0.176 4.147 4.320 0.005 0.000 0.205 369 K C 1.989 178.614 176.600 0.042 0.000 1.050 369 K CA 1.352 57.657 56.287 0.031 0.000 0.938 369 K CB -0.060 32.447 32.500 0.012 0.000 0.718 369 K HN 0.344 nan 8.250 nan 0.000 0.442 370 E N -0.221 120.015 120.200 0.060 0.000 2.110 370 E HA -0.164 4.188 4.350 0.005 0.000 0.193 370 E C 1.267 177.839 176.600 -0.046 0.000 0.988 370 E CA 1.084 57.491 56.400 0.011 0.000 0.804 370 E CB -0.030 29.678 29.700 0.012 0.000 0.745 370 E HN 0.408 nan 8.360 nan 0.000 0.458 371 H N 0.273 119.346 119.070 0.004 0.000 2.533 371 H HA 0.144 4.703 4.556 0.004 0.000 0.271 371 H C -0.446 174.899 175.328 0.029 0.000 1.000 371 H CA 0.205 56.262 56.048 0.015 0.000 1.149 371 H CB 0.095 29.855 29.762 -0.003 0.000 1.375 371 H HN 0.083 nan 8.280 nan 0.000 0.582 372 E N -0.246 120.015 120.200 0.101 0.000 2.271 372 E HA -0.159 4.194 4.350 0.005 0.000 0.223 372 E C -0.873 175.780 176.600 0.088 0.000 1.223 372 E CA 0.031 56.478 56.400 0.077 0.000 0.704 372 E CB -1.322 28.421 29.700 0.072 0.000 1.194 372 E HN 0.141 nan 8.360 nan 0.000 0.375 373 V N 1.302 121.259 119.914 0.071 0.000 2.498 373 V HA 0.181 4.304 4.120 0.005 0.000 0.279 373 V C 0.768 176.885 176.094 0.037 0.000 1.048 373 V CA 0.161 62.493 62.300 0.054 0.000 0.967 373 V CB 1.739 33.567 31.823 0.008 0.000 0.988 373 V HN 0.184 nan 8.190 nan 0.000 0.473 374 T N 6.508 121.107 114.554 0.075 0.000 2.824 374 T HA 0.656 5.009 4.350 0.005 0.000 0.280 374 T C -0.269 174.462 174.700 0.052 0.000 0.995 374 T CA -0.203 61.924 62.100 0.044 0.000 1.009 374 T CB 1.066 70.024 68.868 0.150 0.000 0.955 374 T HN 0.383 nan 8.240 nan 0.000 0.452 375 I N 3.054 123.560 120.570 -0.107 0.000 2.378 375 I HA 0.469 4.642 4.170 0.005 0.000 0.291 375 I C -0.992 175.036 176.117 -0.147 0.000 0.992 375 I CA -0.795 60.477 61.300 -0.046 0.000 1.154 375 I CB 1.255 39.203 38.000 -0.087 0.000 1.315 375 I HN 0.488 nan 8.210 nan 0.000 0.448 376 F N 5.334 125.363 119.950 0.132 0.000 2.458 376 F HA 0.587 5.116 4.527 0.004 0.000 0.336 376 F C -0.105 175.800 175.800 0.175 0.000 1.114 376 F CA -0.808 57.327 58.000 0.225 0.000 0.987 376 F CB 1.901 41.034 39.000 0.222 0.000 1.130 376 F HN -0.008 nan 8.300 nan 0.000 0.458 377 V N 4.461 124.605 119.914 0.384 0.000 2.531 377 V HA 0.634 4.757 4.120 0.005 0.000 0.301 377 V C -0.675 175.673 176.094 0.423 0.000 1.034 377 V CA -0.792 61.682 62.300 0.291 0.000 0.865 377 V CB 1.918 33.831 31.823 0.150 0.000 0.995 377 V HN 0.652 nan 8.190 nan 0.000 0.424 378 R N 4.473 125.194 120.500 0.369 0.000 2.533 378 R HA 0.650 4.993 4.340 0.005 0.000 0.288 378 R C -1.641 174.831 176.300 0.287 0.000 1.039 378 R CA -0.610 55.705 56.100 0.358 0.000 0.909 378 R CB 2.012 32.503 30.300 0.319 0.000 1.195 378 R HN 0.704 nan 8.270 nan 0.000 0.438 379 R N 1.312 121.951 120.500 0.233 0.000 2.629 379 R HA 0.597 4.940 4.340 0.005 0.000 0.266 379 R C -1.134 175.103 176.300 -0.104 0.000 1.051 379 R CA -0.522 55.638 56.100 0.099 0.000 0.895 379 R CB 2.067 32.453 30.300 0.143 0.000 1.246 379 R HN 0.845 nan 8.270 nan 0.000 0.459 380 G N -0.668 107.972 108.800 -0.266 0.000 2.730 380 G HA2 0.776 4.739 3.960 0.005 0.000 0.289 380 G HA3 0.776 4.739 3.960 0.005 0.000 0.289 380 G C -0.618 174.073 174.900 -0.349 0.000 1.341 380 G CA -0.218 44.513 45.100 -0.615 0.000 0.932 380 G HN 0.830 nan 8.290 nan 0.000 0.481 381 G N -1.106 107.519 108.800 -0.292 0.000 2.353 381 G HA2 0.311 4.274 3.960 0.005 0.000 0.424 381 G HA3 0.311 4.274 3.960 0.005 0.000 0.424 381 G C -3.388 171.544 174.900 0.054 0.000 1.320 381 G CA -0.798 44.234 45.100 -0.112 0.000 0.995 381 G HN 0.622 nan 8.290 nan 0.000 0.580 382 P HA 0.207 nan 4.420 nan 0.000 0.261 382 P C 0.105 177.428 177.300 0.037 0.000 1.203 382 P CA 0.627 63.753 63.100 0.044 0.000 0.767 382 P CB 0.093 31.806 31.700 0.022 0.000 0.785 383 N N 1.083 119.808 118.700 0.043 0.000 2.818 383 N HA -0.233 4.510 4.740 0.005 0.000 0.250 383 N C 0.644 176.123 175.510 -0.052 0.000 1.108 383 N CA 0.997 54.034 53.050 -0.022 0.000 0.745 383 N CB -2.212 36.263 38.487 -0.020 0.000 1.104 383 N HN 0.622 nan 8.380 nan 0.000 0.557 384 Y N -0.122 120.118 120.300 -0.100 0.000 2.314 384 Y HA -0.014 4.539 4.550 0.004 0.000 0.293 384 Y C 2.133 177.989 175.900 -0.073 0.000 1.129 384 Y CA 1.390 59.403 58.100 -0.145 0.000 1.201 384 Y CB -0.512 37.866 38.460 -0.137 0.000 0.999 384 Y HN 0.081 nan 8.280 nan 0.000 0.541 385 Q N 1.140 120.458 119.800 -0.803 0.000 2.084 385 Q HA -0.179 4.164 4.340 0.005 0.000 0.202 385 Q C 2.270 178.141 176.000 -0.214 0.000 0.978 385 Q CA 1.973 57.434 55.803 -0.570 0.000 0.844 385 Q CB -0.324 28.083 28.738 -0.552 0.000 0.898 385 Q HN 0.761 nan 8.270 nan 0.000 0.426 386 E N -0.076 120.030 120.200 -0.157 0.000 2.051 386 E HA -0.181 4.172 4.350 0.005 0.000 0.192 386 E C 2.007 178.610 176.600 0.006 0.000 0.991 386 E CA 1.194 57.558 56.400 -0.060 0.000 0.799 386 E CB -0.343 29.331 29.700 -0.045 0.000 0.748 386 E HN 0.452 nan 8.360 nan 0.000 0.449 387 G N 1.271 110.076 108.800 0.010 0.000 2.418 387 G HA2 -0.240 3.723 3.960 0.005 0.000 0.217 387 G HA3 -0.240 3.723 3.960 0.005 0.000 0.217 387 G C 1.599 176.704 174.900 0.340 0.000 1.158 387 G CA 0.749 45.937 45.100 0.147 0.000 0.771 387 G HN 0.212 nan 8.290 nan 0.000 0.545 388 L N -0.141 121.215 121.223 0.222 0.000 2.141 388 L HA -0.019 4.324 4.340 0.005 0.000 0.209 388 L C 2.898 179.837 176.870 0.115 0.000 1.094 388 L CA 1.205 56.186 54.840 0.235 0.000 0.763 388 L CB -0.398 41.766 42.059 0.176 0.000 0.908 388 L HN 0.231 nan 8.230 nan 0.000 0.437 389 R N 0.810 121.345 120.500 0.058 0.000 2.070 389 R HA -0.148 4.195 4.340 0.005 0.000 0.233 389 R C 2.306 178.625 176.300 0.030 0.000 1.137 389 R CA 2.047 58.160 56.100 0.021 0.000 0.945 389 R CB -0.315 29.982 30.300 -0.005 0.000 0.845 389 R HN 0.334 nan 8.270 nan 0.000 0.430 390 V N -1.226 118.722 119.914 0.057 0.000 2.720 390 V HA -0.152 3.971 4.120 0.005 0.000 0.256 390 V C 2.209 178.323 176.094 0.033 0.000 1.082 390 V CA 1.296 63.625 62.300 0.048 0.000 1.101 390 V CB -0.401 31.463 31.823 0.067 0.000 0.693 390 V HN 0.256 nan 8.190 nan 0.000 0.479 391 M N 1.420 121.050 119.600 0.050 0.000 2.200 391 M HA 0.094 4.577 4.480 0.005 0.000 0.265 391 M C 2.327 178.599 176.300 -0.046 0.000 1.066 391 M CA 1.861 57.148 55.300 -0.022 0.000 1.127 391 M CB -1.542 31.036 32.600 -0.036 0.000 1.379 391 M HN 0.552 nan 8.290 nan 0.000 0.420 392 G N -0.032 108.751 108.800 -0.029 0.000 2.402 392 G HA2 -0.188 3.775 3.960 0.005 0.000 0.216 392 G HA3 -0.188 3.775 3.960 0.005 0.000 0.216 392 G C 1.453 176.322 174.900 -0.052 0.000 1.162 392 G CA 0.565 45.631 45.100 -0.057 0.000 0.777 392 G HN 0.488 nan 8.290 nan 0.000 0.539 393 E N -0.227 119.955 120.200 -0.031 0.000 2.038 393 E HA -0.130 4.223 4.350 0.005 0.000 0.195 393 E C 2.539 179.118 176.600 -0.034 0.000 1.000 393 E CA 1.168 57.552 56.400 -0.027 0.000 0.803 393 E CB -0.397 29.295 29.700 -0.014 0.000 0.750 393 E HN 0.212 nan 8.360 nan 0.000 0.448 394 V N 0.912 120.806 119.914 -0.034 0.000 2.568 394 V HA -0.180 3.942 4.120 0.005 0.000 0.253 394 V C 1.934 177.996 176.094 -0.053 0.000 1.072 394 V CA 2.142 64.419 62.300 -0.037 0.000 1.084 394 V CB -0.593 31.209 31.823 -0.035 0.000 0.676 394 V HN 0.420 nan 8.190 nan 0.000 0.469 395 G N -0.202 108.555 108.800 -0.072 0.000 2.434 395 G HA2 -0.243 3.720 3.960 0.005 0.000 0.214 395 G HA3 -0.243 3.720 3.960 0.005 0.000 0.214 395 G C 1.556 176.409 174.900 -0.077 0.000 1.202 395 G CA 0.923 45.966 45.100 -0.095 0.000 0.788 395 G HN 0.525 nan 8.290 nan 0.000 0.539 396 K N -0.126 120.235 120.400 -0.066 0.000 2.032 396 K HA -0.074 4.249 4.320 0.005 0.000 0.209 396 K C 2.714 179.291 176.600 -0.039 0.000 1.048 396 K CA 1.670 57.927 56.287 -0.050 0.000 0.927 396 K CB -0.542 31.933 32.500 -0.041 0.000 0.712 396 K HN 0.186 nan 8.250 nan 0.000 0.441 397 T N 0.658 115.191 114.554 -0.035 0.000 2.684 397 T HA -0.154 4.198 4.350 0.005 0.000 0.267 397 T C 2.111 176.794 174.700 -0.027 0.000 1.036 397 T CA 2.102 64.185 62.100 -0.027 0.000 1.148 397 T CB -0.380 68.474 68.868 -0.023 0.000 0.863 397 T HN 0.556 nan 8.240 nan 0.000 0.436 398 T N -1.640 112.895 114.554 -0.033 0.000 3.054 398 T HA 0.353 4.706 4.350 0.005 0.000 0.259 398 T C 1.829 176.510 174.700 -0.031 0.000 1.092 398 T CA 1.005 63.087 62.100 -0.029 0.000 1.121 398 T CB -0.102 68.748 68.868 -0.030 0.000 0.912 398 T HN 0.557 nan 8.240 nan 0.000 0.489 399 G N 1.371 110.148 108.800 -0.039 0.000 2.159 399 G HA2 -0.205 3.758 3.960 0.005 0.000 0.256 399 G HA3 -0.205 3.758 3.960 0.005 0.000 0.256 399 G C 0.018 174.889 174.900 -0.048 0.000 0.977 399 G CA 0.061 45.138 45.100 -0.038 0.000 0.652 399 G HN 0.655 nan 8.290 nan 0.000 0.531 400 I N 2.280 122.815 120.570 -0.060 0.000 2.441 400 I HA 0.289 4.462 4.170 0.005 0.000 0.287 400 I C -1.847 174.194 176.117 -0.127 0.000 1.049 400 I CA -2.254 59.001 61.300 -0.075 0.000 1.381 400 I CB 1.258 39.217 38.000 -0.069 0.000 1.409 400 I HN -0.135 nan 8.210 nan 0.000 0.523 401 P HA 0.250 nan 4.420 nan 0.000 0.270 401 P C -0.789 176.249 177.300 -0.436 0.000 1.242 401 P CA 0.267 63.199 63.100 -0.281 0.000 0.768 401 P CB 0.160 31.737 31.700 -0.206 0.000 0.820 402 I N 4.078 124.333 120.570 -0.526 0.000 2.468 402 I HA 0.246 4.419 4.170 0.005 0.000 0.284 402 I C -0.152 175.637 176.117 -0.547 0.000 1.038 402 I CA -0.692 60.324 61.300 -0.473 0.000 1.083 402 I CB 1.287 39.137 38.000 -0.250 0.000 1.223 402 I HN 0.347 nan 8.210 nan 0.000 0.443 403 H N 4.846 123.747 119.070 -0.283 0.000 2.519 403 H HA 0.482 5.040 4.556 0.004 0.000 0.316 403 H C -0.215 175.014 175.328 -0.165 0.000 1.065 403 H CA -0.687 55.217 56.048 -0.240 0.000 1.264 403 H CB 1.642 31.297 29.762 -0.179 0.000 1.413 403 H HN 0.395 nan 8.280 nan 0.000 0.465 404 V N 1.601 121.355 119.914 -0.267 0.000 2.581 404 V HA 0.690 4.813 4.120 0.005 0.000 0.303 404 V C -0.930 174.868 176.094 -0.493 0.000 1.041 404 V CA -0.697 61.508 62.300 -0.157 0.000 0.907 404 V CB 1.020 32.817 31.823 -0.044 0.000 0.994 404 V HN 0.515 nan 8.190 nan 0.000 0.442 405 F N 2.069 122.132 119.950 0.189 0.000 2.613 405 F HA 0.902 5.432 4.527 0.005 0.000 0.310 405 F C 0.800 176.713 175.800 0.188 0.000 1.085 405 F CA 0.043 58.150 58.000 0.177 0.000 0.945 405 F CB 2.328 41.434 39.000 0.177 0.000 1.298 405 F HN 0.932 nan 8.300 nan 0.000 0.455 406 G N -0.576 108.437 108.800 0.355 0.000 2.857 406 G HA2 0.411 4.374 3.960 0.005 0.000 0.217 406 G HA3 0.411 4.374 3.960 0.005 0.000 0.217 406 G C 0.659 175.653 174.900 0.157 0.000 1.357 406 G CA 0.111 45.382 45.100 0.286 0.000 1.033 406 G HN 0.682 nan 8.290 nan 0.000 0.571 407 T N -1.433 113.152 114.554 0.052 0.000 3.085 407 T HA -0.038 4.315 4.350 0.005 0.000 0.263 407 T C 1.722 176.451 174.700 0.050 0.000 1.127 407 T CA 1.595 63.683 62.100 -0.020 0.000 1.103 407 T CB -0.008 68.783 68.868 -0.127 0.000 0.921 407 T HN 0.538 nan 8.240 nan 0.000 0.510 408 E N 1.750 122.013 120.200 0.104 0.000 2.268 408 E HA -0.049 4.304 4.350 0.005 0.000 0.195 408 E C 0.181 176.851 176.600 0.117 0.000 0.995 408 E CA 0.687 57.151 56.400 0.108 0.000 0.836 408 E CB -0.950 28.824 29.700 0.123 0.000 0.763 408 E HN 0.390 nan 8.360 nan 0.000 0.491 409 T N 2.094 116.732 114.554 0.140 0.000 2.743 409 T HA 0.121 4.474 4.350 0.005 0.000 0.293 409 T C -0.522 174.223 174.700 0.075 0.000 0.945 409 T CA -0.375 61.790 62.100 0.110 0.000 1.030 409 T CB 0.427 69.366 68.868 0.119 0.000 0.912 409 T HN 0.227 nan 8.240 nan 0.000 0.483 410 H N 3.276 122.327 119.070 -0.031 0.000 3.064 410 H HA -0.004 4.554 4.556 0.004 0.000 0.329 410 H C 1.386 176.670 175.328 -0.072 0.000 1.020 410 H CA 0.406 56.422 56.048 -0.054 0.000 1.402 410 H CB 0.417 30.137 29.762 -0.070 0.000 1.379 410 H HN 0.670 nan 8.280 nan 0.000 0.594 411 M N 2.863 122.131 119.600 -0.552 0.000 2.089 411 M HA -0.222 4.261 4.480 0.005 0.000 0.257 411 M C 1.476 177.559 176.300 -0.362 0.000 1.071 411 M CA 2.502 57.584 55.300 -0.364 0.000 1.096 411 M CB -0.126 32.222 32.600 -0.419 0.000 1.330 411 M HN 0.835 nan 8.290 nan 0.000 0.403 412 T N -2.218 112.056 114.554 -0.467 0.000 3.129 412 T HA 0.339 4.692 4.350 0.005 0.000 0.251 412 T C 1.568 176.180 174.700 -0.146 0.000 1.117 412 T CA 0.441 62.317 62.100 -0.373 0.000 1.034 412 T CB -0.394 68.268 68.868 -0.344 0.000 0.968 412 T HN 0.436 nan 8.240 nan 0.000 0.526 413 A N 2.762 125.528 122.820 -0.089 0.000 1.978 413 A HA 0.041 4.364 4.320 0.005 0.000 0.220 413 A C 2.285 179.759 177.584 -0.183 0.000 1.170 413 A CA 1.463 53.438 52.037 -0.102 0.000 0.636 413 A CB -0.921 18.021 19.000 -0.096 0.000 0.810 413 A HN 0.835 nan 8.150 nan 0.000 0.448 414 I N -2.570 117.895 120.570 -0.175 0.000 2.567 414 I HA -0.121 4.052 4.170 0.005 0.000 0.257 414 I C 1.798 177.727 176.117 -0.313 0.000 1.184 414 I CA 1.161 62.328 61.300 -0.222 0.000 1.451 414 I CB -0.597 37.406 38.000 0.005 0.000 1.089 414 I HN 0.039 nan 8.210 nan 0.000 0.441 415 V N 2.434 122.244 119.914 -0.174 0.000 2.358 415 V HA -0.136 3.987 4.120 0.005 0.000 0.246 415 V C 2.883 178.802 176.094 -0.291 0.000 1.047 415 V CA 2.162 64.343 62.300 -0.198 0.000 1.035 415 V CB -1.463 30.303 31.823 -0.095 0.000 0.658 415 V HN 0.634 nan 8.190 nan 0.000 0.452 416 G N -0.536 108.118 108.800 -0.243 0.000 2.418 416 G HA2 -0.245 3.718 3.960 0.005 0.000 0.217 416 G HA3 -0.245 3.718 3.960 0.005 0.000 0.217 416 G C 1.613 176.394 174.900 -0.199 0.000 1.158 416 G CA 1.058 46.030 45.100 -0.214 0.000 0.771 416 G HN 0.425 nan 8.290 nan 0.000 0.545 417 M N 0.872 120.314 119.600 -0.263 0.000 2.086 417 M HA -0.008 4.475 4.480 0.005 0.000 0.261 417 M C 3.088 179.160 176.300 -0.379 0.000 1.067 417 M CA 1.487 56.644 55.300 -0.239 0.000 1.116 417 M CB -0.354 32.129 32.600 -0.195 0.000 1.348 417 M HN 0.289 nan 8.290 nan 0.000 0.407 418 A N 0.443 122.729 122.820 -0.890 0.000 1.908 418 A HA -0.122 4.201 4.320 0.005 0.000 0.218 418 A C 2.004 179.444 177.584 -0.240 0.000 1.181 418 A CA 1.475 52.986 52.037 -0.877 0.000 0.627 418 A CB -0.894 17.580 19.000 -0.878 0.000 0.818 418 A HN 0.507 nan 8.150 nan 0.000 0.445 419 L N -1.277 119.811 121.223 -0.225 0.000 2.592 419 L HA 0.208 4.551 4.340 0.005 0.000 0.227 419 L C 1.527 178.458 176.870 0.101 0.000 1.127 419 L CA 0.420 55.197 54.840 -0.105 0.000 0.884 419 L CB -0.274 41.588 42.059 -0.328 0.000 1.065 419 L HN 0.595 nan 8.230 nan 0.000 0.457 420 G N -0.021 108.827 108.800 0.081 0.000 2.176 420 G HA2 -0.306 3.657 3.960 0.005 0.000 0.252 420 G HA3 -0.306 3.657 3.960 0.005 0.000 0.252 420 G C 0.369 175.388 174.900 0.198 0.000 1.024 420 G CA 0.409 45.588 45.100 0.131 0.000 0.755 420 G HN 0.438 nan 8.290 nan 0.000 0.507 421 H N -0.179 118.866 119.070 -0.041 0.000 2.551 421 H HA 0.277 4.836 4.556 0.004 0.000 0.266 421 H C 1.594 176.902 175.328 -0.034 0.000 0.964 421 H CA 1.328 57.354 56.048 -0.036 0.000 1.180 421 H CB 0.382 30.116 29.762 -0.046 0.000 1.408 421 H HN 0.902 nan 8.280 nan 0.000 0.563 422 R N -1.232 119.317 120.500 0.082 0.000 2.692 422 R HA 0.462 4.805 4.340 0.005 0.000 0.269 422 R C -3.336 172.980 176.300 0.027 0.000 1.030 422 R CA -1.998 54.122 56.100 0.033 0.000 0.882 422 R CB 0.897 31.203 30.300 0.010 0.000 1.250 422 R HN -0.199 nan 8.270 nan 0.000 0.465 423 P HA 0.302 nan 4.420 nan 0.000 0.276 423 P C -0.521 176.809 177.300 0.050 0.000 1.244 423 P CA -0.595 62.529 63.100 0.040 0.000 0.801 423 P CB 0.586 32.309 31.700 0.038 0.000 1.006 424 I N 2.876 123.487 120.570 0.068 0.000 2.379 424 I HA 0.193 4.366 4.170 0.005 0.000 0.290 424 I C -1.458 174.740 176.117 0.134 0.000 1.063 424 I CA -1.542 59.825 61.300 0.110 0.000 1.351 424 I CB -0.155 37.857 38.000 0.019 0.000 1.410 424 I HN 0.292 nan 8.210 nan 0.000 0.505 425 P HA 0.000 nan 4.420 nan 0.000 0.216 425 P CA 0.000 63.220 63.100 0.200 0.000 0.800 425 P CB 0.000 31.852 31.700 0.253 0.000 0.726