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 3mwd_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 KGRIWTXVAG GGASVVYSDT ICDLGGVNEL DATA SEQUENCE ANYGEYSGAP SEQQTYDYAK TILSLXTREK HPDGKILIIG GSIANFTNVA DATA SEQUENCE ATFKGIVRAI RDYQGPLKEH EVTIFVRRGG PNYQEGLRVX GEVGKTTGIP DATA SEQUENCE IHVFGTETHX TAIVGXALGH 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 0.000 174.546 174.600 -0.091 0.000 1.055 2 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 2 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 3 A N 0.968 123.750 122.820 -0.063 0.000 2.440 3 A HA 0.650 4.973 4.320 0.005 0.000 0.251 3 A C -0.043 177.456 177.584 -0.141 0.000 1.089 3 A CA -0.162 51.827 52.037 -0.080 0.000 0.779 3 A CB -0.072 18.924 19.000 -0.008 0.000 1.022 3 A HN 0.669 nan 8.150 nan 0.000 0.492 4 K N 1.379 121.646 120.400 -0.222 0.000 2.378 4 K HA 0.596 4.919 4.320 0.005 0.000 0.252 4 K C -0.256 176.307 176.600 -0.060 0.000 0.931 4 K CA -0.571 55.580 56.287 -0.226 0.000 0.794 4 K CB 2.327 34.464 32.500 -0.604 0.000 1.181 4 K HN 0.836 nan 8.250 nan 0.000 0.425 5 A N 3.161 125.992 122.820 0.019 0.000 2.425 5 A HA 0.425 4.747 4.320 0.005 0.000 0.242 5 A C 0.203 177.868 177.584 0.135 0.000 1.077 5 A CA -0.245 51.838 52.037 0.076 0.000 0.781 5 A CB -0.245 18.793 19.000 0.064 0.000 1.020 5 A HN 0.784 nan 8.150 nan 0.000 0.494 6 I N -0.640 119.989 120.570 0.098 0.000 2.846 6 I HA 0.686 4.859 4.170 0.005 0.000 0.307 6 I C 0.365 176.508 176.117 0.044 0.000 1.053 6 I CA -0.699 60.629 61.300 0.046 0.000 1.050 6 I CB 2.020 39.995 38.000 -0.042 0.000 1.239 6 I HN 0.665 nan 8.210 nan 0.000 0.439 7 S N 1.327 117.031 115.700 0.007 0.000 2.589 7 S HA 0.061 4.533 4.470 0.005 0.000 0.265 7 S C 0.901 175.505 174.600 0.007 0.000 1.342 7 S CA 0.256 58.460 58.200 0.007 0.000 1.005 7 S CB 1.244 64.436 63.200 -0.012 0.000 0.909 7 S HN 0.935 nan 8.310 nan 0.000 0.555 8 E N 0.432 120.631 120.200 -0.002 0.000 2.077 8 E HA -0.270 4.082 4.350 0.005 0.000 0.193 8 E C 2.111 178.659 176.600 -0.086 0.000 0.989 8 E CA 1.390 57.779 56.400 -0.018 0.000 0.800 8 E CB -0.252 29.439 29.700 -0.015 0.000 0.746 8 E HN 0.855 nan 8.360 nan 0.000 0.452 9 Q N -0.236 119.493 119.800 -0.120 0.000 2.084 9 Q HA -0.144 4.199 4.340 0.005 0.000 0.202 9 Q C 1.944 177.826 176.000 -0.197 0.000 0.978 9 Q CA 1.998 57.645 55.803 -0.261 0.000 0.844 9 Q CB -0.019 28.596 28.738 -0.206 0.000 0.898 9 Q HN 0.249 nan 8.270 nan 0.000 0.426 10 T N -0.096 114.411 114.554 -0.079 0.000 2.708 10 T HA -0.130 4.223 4.350 0.005 0.000 0.266 10 T C 1.617 176.336 174.700 0.033 0.000 1.037 10 T CA 1.307 63.393 62.100 -0.024 0.000 1.146 10 T CB -0.726 68.110 68.868 -0.053 0.000 0.865 10 T HN 0.609 nan 8.240 nan 0.000 0.435 11 G N 1.444 110.274 108.800 0.049 0.000 2.418 11 G HA2 -0.210 3.753 3.960 0.005 0.000 0.217 11 G HA3 -0.210 3.753 3.960 0.005 0.000 0.217 11 G C 1.631 176.551 174.900 0.033 0.000 1.158 11 G CA 0.723 45.919 45.100 0.160 0.000 0.771 11 G HN 0.422 nan 8.290 nan 0.000 0.545 12 K N 0.058 120.363 120.400 -0.158 0.000 2.057 12 K HA -0.057 4.266 4.320 0.005 0.000 0.206 12 K C 2.372 178.728 176.600 -0.405 0.000 1.050 12 K CA 1.213 57.236 56.287 -0.440 0.000 0.935 12 K CB -0.132 32.108 32.500 -0.433 0.000 0.715 12 K HN 0.450 nan 8.250 nan 0.000 0.439 13 E N 1.111 121.262 120.200 -0.081 0.000 2.058 13 E HA -0.198 4.155 4.350 0.005 0.000 0.194 13 E C 1.987 178.723 176.600 0.227 0.000 0.997 13 E CA 1.040 57.587 56.400 0.244 0.000 0.801 13 E CB -0.007 29.879 29.700 0.310 0.000 0.746 13 E HN 0.182 nan 8.360 nan 0.000 0.450 14 L N 0.695 122.076 121.223 0.263 0.000 2.046 14 L HA -0.192 4.151 4.340 0.005 0.000 0.208 14 L C 2.713 179.802 176.870 0.365 0.000 1.077 14 L CA 0.917 56.063 54.840 0.511 0.000 0.747 14 L CB -0.411 42.072 42.059 0.706 0.000 0.896 14 L HN 0.310 nan 8.230 nan 0.000 0.432 15 L N -1.458 119.723 121.223 -0.071 0.000 2.017 15 L HA -0.273 4.070 4.340 0.005 0.000 0.208 15 L C 2.682 179.282 176.870 -0.451 0.000 1.073 15 L CA 1.500 55.894 54.840 -0.744 0.000 0.745 15 L CB -0.293 41.293 42.059 -0.789 0.000 0.894 15 L HN 0.131 nan 8.230 nan 0.000 0.432 16 Y N 0.518 120.632 120.300 -0.309 0.000 2.224 16 Y HA -0.243 4.309 4.550 0.005 0.000 0.289 16 Y C 2.593 178.323 175.900 -0.283 0.000 1.146 16 Y CA 1.281 59.086 58.100 -0.490 0.000 1.182 16 Y CB -0.647 37.140 38.460 -1.121 0.000 0.983 16 Y HN 0.184 nan 8.280 nan 0.000 0.524 17 K N -1.470 118.952 120.400 0.036 0.000 2.097 17 K HA -0.094 4.229 4.320 0.005 0.000 0.205 17 K C 1.095 177.513 176.600 -0.303 0.000 1.050 17 K CA 1.537 57.752 56.287 -0.120 0.000 0.938 17 K CB -0.175 32.036 32.500 -0.481 0.000 0.718 17 K HN 0.216 nan 8.250 nan 0.000 0.442 18 F N -0.378 119.670 119.950 0.164 0.000 2.789 18 F HA 0.282 4.812 4.527 0.005 0.000 0.320 18 F C 0.801 176.675 175.800 0.123 0.000 1.079 18 F CA -0.892 57.232 58.000 0.206 0.000 1.205 18 F CB 0.313 39.553 39.000 0.400 0.000 1.046 18 F HN -0.140 nan 8.300 nan 0.000 0.586 19 I N 0.781 121.373 120.570 0.036 0.000 2.692 19 I HA 0.001 4.174 4.170 0.005 0.000 0.284 19 I C -0.707 175.417 176.117 0.013 0.000 1.159 19 I CA 0.332 61.583 61.300 -0.082 0.000 1.423 19 I CB 0.484 38.273 38.000 -0.352 0.000 1.380 19 I HN 0.046 nan 8.210 nan 0.000 0.580 20 C N 6.022 125.337 119.300 0.025 0.000 2.321 20 C HA 0.556 5.019 4.460 0.005 0.000 0.323 20 C C 0.084 175.074 174.990 -0.001 0.000 1.191 20 C CA -0.255 58.782 59.018 0.031 0.000 1.455 20 C CB 0.318 28.094 27.740 0.061 0.000 2.083 20 C HN 0.793 nan 8.230 nan 0.000 0.442 21 T N 0.782 115.334 114.554 -0.003 0.000 2.956 21 T HA 0.381 4.734 4.350 0.005 0.000 0.312 21 T C 1.055 175.760 174.700 0.009 0.000 1.151 21 T CA 0.019 62.117 62.100 -0.003 0.000 1.024 21 T CB 1.419 70.286 68.868 -0.000 0.000 1.140 21 T HN 0.678 nan 8.240 nan 0.000 0.473 22 T N 0.570 115.129 114.554 0.008 0.000 3.023 22 T HA 0.094 4.446 4.350 0.005 0.000 0.266 22 T C 1.188 175.890 174.700 0.004 0.000 1.093 22 T CA 0.679 62.781 62.100 0.003 0.000 1.129 22 T CB -0.420 68.448 68.868 -0.001 0.000 0.899 22 T HN 0.734 nan 8.240 nan 0.000 0.491 23 S N 1.608 117.320 115.700 0.020 0.000 2.533 23 S HA 0.580 5.053 4.470 0.005 0.000 0.282 23 S C 0.244 174.847 174.600 0.005 0.000 1.304 23 S CA -0.707 57.505 58.200 0.019 0.000 1.063 23 S CB 0.622 63.856 63.200 0.056 0.000 0.881 23 S HN 0.650 nan 8.310 nan 0.000 0.493 24 A N 4.592 127.391 122.820 -0.035 0.000 2.396 24 A HA 0.474 4.796 4.320 0.005 0.000 0.279 24 A C 0.196 177.711 177.584 -0.116 0.000 1.165 24 A CA -0.653 51.343 52.037 -0.068 0.000 0.824 24 A CB -0.451 18.502 19.000 -0.079 0.000 1.100 24 A HN 0.899 nan 8.150 nan 0.000 0.516 25 I N 3.357 123.861 120.570 -0.110 0.000 2.315 25 I HA 0.156 4.329 4.170 0.005 0.000 0.291 25 I C 0.020 175.968 176.117 -0.282 0.000 1.006 25 I CA -0.453 60.751 61.300 -0.160 0.000 1.265 25 I CB 1.192 39.175 38.000 -0.029 0.000 1.387 25 I HN 0.620 nan 8.210 nan 0.000 0.475 26 Q N 4.761 124.274 119.800 -0.479 0.000 2.227 26 Q HA 0.281 4.624 4.340 0.005 0.000 0.245 26 Q C 0.182 175.892 176.000 -0.483 0.000 0.926 26 Q CA -0.467 54.983 55.803 -0.588 0.000 0.895 26 Q CB 0.902 28.976 28.738 -1.107 0.000 1.230 26 Q HN 0.521 nan 8.270 nan 0.000 0.450 27 N N 0.330 118.810 118.700 -0.367 0.000 2.725 27 N HA -0.190 4.553 4.740 0.005 0.000 0.249 27 N C -0.857 174.317 175.510 -0.559 0.000 1.103 27 N CA 0.679 53.524 53.050 -0.341 0.000 0.707 27 N CB -0.902 37.486 38.487 -0.166 0.000 1.043 27 N HN 0.443 nan 8.380 nan 0.000 0.553 28 R N -0.394 119.688 120.500 -0.697 0.000 2.537 28 R HA -0.020 4.323 4.340 0.005 0.000 0.281 28 R C 0.629 176.406 176.300 -0.871 0.000 0.988 28 R CA 0.393 55.750 56.100 -1.239 0.000 1.077 28 R CB -0.121 29.704 30.300 -0.792 0.000 0.932 28 R HN 0.230 nan 8.270 nan 0.000 0.409 29 F N -0.593 118.843 119.950 -0.856 0.000 2.890 29 F HA -0.296 4.234 4.527 0.005 0.000 0.346 29 F C 0.533 175.918 175.800 -0.691 0.000 0.660 29 F CA 0.991 58.700 58.000 -0.484 0.000 1.091 29 F CB -0.907 37.888 39.000 -0.342 0.000 1.535 29 F HN 0.497 nan 8.300 nan 0.000 0.314 30 K N 1.900 122.003 120.400 -0.494 0.000 2.155 30 K HA 0.269 4.592 4.320 0.005 0.000 0.240 30 K C -0.590 175.768 176.600 -0.403 0.000 1.193 30 K CA 0.223 56.016 56.287 -0.824 0.000 1.104 30 K CB -0.579 31.301 32.500 -1.034 0.000 1.558 30 K HN 0.493 nan 8.250 nan 0.000 0.313 31 Y N -1.946 118.437 120.300 0.138 0.000 2.544 31 Y HA 0.692 5.245 4.550 0.005 0.000 0.342 31 Y C -1.041 175.084 175.900 0.375 0.000 1.062 31 Y CA -1.680 56.609 58.100 0.315 0.000 1.023 31 Y CB 1.217 39.809 38.460 0.221 0.000 1.308 31 Y HN 0.147 nan 8.280 nan 0.000 0.457 32 A N 3.358 126.397 122.820 0.364 0.000 2.374 32 A HA 0.754 5.076 4.320 0.005 0.000 0.305 32 A C -1.176 176.431 177.584 0.038 0.000 1.053 32 A CA -1.062 50.916 52.037 -0.098 0.000 0.726 32 A CB 1.543 20.170 19.000 -0.621 0.000 1.229 32 A HN 0.881 nan 8.150 nan 0.000 0.431 33 R N 2.091 122.617 120.500 0.043 0.000 2.297 33 R HA 0.631 4.974 4.340 0.005 0.000 0.308 33 R C -1.591 174.700 176.300 -0.015 0.000 1.029 33 R CA -0.181 55.962 56.100 0.072 0.000 0.929 33 R CB 1.053 31.419 30.300 0.111 0.000 1.046 33 R HN 0.466 nan 8.270 nan 0.000 0.461 34 V N 4.086 124.033 119.914 0.054 0.000 2.588 34 V HA 0.395 4.518 4.120 0.005 0.000 0.304 34 V C 0.040 176.234 176.094 0.167 0.000 1.042 34 V CA -0.460 61.847 62.300 0.011 0.000 0.877 34 V CB 1.962 33.790 31.823 0.008 0.000 0.996 34 V HN 1.050 nan 8.190 nan 0.000 0.425 35 T N 2.429 117.050 114.554 0.112 0.000 2.858 35 T HA 0.559 4.912 4.350 0.005 0.000 0.285 35 T C -2.473 172.322 174.700 0.159 0.000 1.052 35 T CA -2.011 60.191 62.100 0.169 0.000 1.009 35 T CB 2.249 71.186 68.868 0.116 0.000 1.241 35 T HN 0.334 nan 8.240 nan 0.000 0.542 36 P HA 0.168 nan 4.420 nan 0.000 0.230 36 P C 0.165 177.530 177.300 0.110 0.000 1.158 36 P CA 0.630 63.809 63.100 0.132 0.000 0.769 36 P CB 0.002 31.759 31.700 0.095 0.000 0.807 37 D N -1.833 118.618 120.400 0.085 0.000 2.388 37 D HA 0.054 4.697 4.640 0.005 0.000 0.221 37 D C 0.076 176.405 176.300 0.049 0.000 1.133 37 D CA 0.343 54.381 54.000 0.064 0.000 0.831 37 D CB -0.360 40.467 40.800 0.045 0.000 0.962 37 D HN 0.036 nan 8.370 nan 0.000 0.502 38 T N 1.316 115.896 114.554 0.043 0.000 2.814 38 T HA 0.006 4.359 4.350 0.005 0.000 0.297 38 T C 0.081 174.765 174.700 -0.026 0.000 0.956 38 T CA -0.228 61.825 62.100 -0.077 0.000 1.123 38 T CB 1.295 69.986 68.868 -0.296 0.000 0.902 38 T HN -0.049 nan 8.240 nan 0.000 0.528 39 D N 2.385 122.758 120.400 -0.046 0.000 2.365 39 D HA 0.054 4.697 4.640 0.005 0.000 0.237 39 D C 0.166 176.467 176.300 0.002 0.000 1.190 39 D CA -0.511 53.509 54.000 0.033 0.000 0.867 39 D CB 0.433 41.247 40.800 0.024 0.000 1.050 39 D HN 0.585 nan 8.370 nan 0.000 0.491 40 W N 3.151 124.454 121.300 0.005 0.000 2.402 40 W HA -0.032 4.630 4.660 0.005 0.000 0.286 40 W C 2.375 178.889 176.519 -0.008 0.000 1.221 40 W CA 0.918 58.261 57.345 -0.004 0.000 1.257 40 W CB -0.185 29.268 29.460 -0.011 0.000 1.120 40 W HN 0.619 nan 8.180 nan 0.000 0.551 41 A N 0.251 123.185 122.820 0.189 0.000 1.930 41 A HA -0.174 4.148 4.320 0.005 0.000 0.217 41 A C 1.986 179.601 177.584 0.051 0.000 1.175 41 A CA 1.754 53.854 52.037 0.104 0.000 0.627 41 A CB -0.762 18.284 19.000 0.076 0.000 0.815 41 A HN 0.306 nan 8.150 nan 0.000 0.443 42 R N -0.737 119.782 120.500 0.031 0.000 2.092 42 R HA -0.070 4.273 4.340 0.005 0.000 0.231 42 R C 1.987 178.278 176.300 -0.015 0.000 1.119 42 R CA 1.528 57.628 56.100 0.001 0.000 0.970 42 R CB -0.404 29.894 30.300 -0.003 0.000 0.864 42 R HN 0.427 nan 8.270 nan 0.000 0.440 43 L N 0.548 121.745 121.223 -0.044 0.000 2.056 43 L HA -0.102 4.241 4.340 0.005 0.000 0.207 43 L C 2.021 178.889 176.870 -0.004 0.000 1.078 43 L CA 1.298 56.106 54.840 -0.054 0.000 0.749 43 L CB -0.433 41.446 42.059 -0.299 0.000 0.901 43 L HN 0.296 nan 8.230 nan 0.000 0.433 44 L N -0.686 120.528 121.223 -0.014 0.000 2.056 44 L HA -0.174 4.169 4.340 0.005 0.000 0.207 44 L C 2.391 179.237 176.870 -0.040 0.000 1.078 44 L CA 1.715 56.541 54.840 -0.023 0.000 0.749 44 L CB -0.922 41.156 42.059 0.032 0.000 0.901 44 L HN 0.367 nan 8.230 nan 0.000 0.433 45 Q N -0.480 119.305 119.800 -0.026 0.000 2.291 45 Q HA -0.131 4.212 4.340 0.005 0.000 0.205 45 Q C 1.481 177.435 176.000 -0.077 0.000 0.970 45 Q CA 1.286 57.066 55.803 -0.038 0.000 0.876 45 Q CB -0.231 28.493 28.738 -0.023 0.000 0.935 45 Q HN 0.592 nan 8.270 nan 0.000 0.455 46 D N -0.780 119.555 120.400 -0.107 0.000 2.333 46 D HA -0.003 4.640 4.640 0.005 0.000 0.208 46 D C -0.000 175.994 176.300 -0.510 0.000 0.984 46 D CA 0.584 54.429 54.000 -0.259 0.000 0.873 46 D CB 0.184 40.827 40.800 -0.261 0.000 0.935 46 D HN 0.333 nan 8.370 nan 0.000 0.521 47 H N -0.723 118.230 119.070 -0.195 0.000 2.439 47 H HA 0.182 4.741 4.556 0.005 0.000 0.228 47 H C -1.790 173.213 175.328 -0.542 0.000 1.423 47 H CA -1.206 54.583 56.048 -0.432 0.000 1.386 47 H CB 1.237 30.557 29.762 -0.736 0.000 1.641 47 H HN -0.093 nan 8.280 nan 0.000 0.508 48 P HA -0.208 nan 4.420 nan 0.000 0.221 48 P C 1.434 178.714 177.300 -0.032 0.000 1.145 48 P CA 1.123 64.180 63.100 -0.070 0.000 0.795 48 P CB 0.029 31.737 31.700 0.012 0.000 0.775 49 W N -0.052 121.290 121.300 0.070 0.000 2.468 49 W HA -0.032 4.631 4.660 0.005 0.000 0.262 49 W C 1.240 177.805 176.519 0.077 0.000 1.241 49 W CA -0.024 57.360 57.345 0.065 0.000 1.232 49 W CB -1.784 27.711 29.460 0.058 0.000 1.124 49 W HN -0.119 nan 8.180 nan 0.000 0.597 50 L N 1.016 121.992 121.223 -0.412 0.000 2.349 50 L HA -0.174 4.169 4.340 0.005 0.000 0.220 50 L C 2.384 179.236 176.870 -0.029 0.000 1.130 50 L CA 1.014 55.669 54.840 -0.308 0.000 0.791 50 L CB -0.460 41.327 42.059 -0.453 0.000 0.918 50 L HN 0.015 nan 8.230 nan 0.000 0.444 51 L N -2.204 119.025 121.223 0.011 0.000 2.513 51 L HA 0.061 4.404 4.340 0.005 0.000 0.222 51 L C 2.198 179.118 176.870 0.083 0.000 1.096 51 L CA 0.080 54.947 54.840 0.044 0.000 0.857 51 L CB 0.005 42.080 42.059 0.027 0.000 1.026 51 L HN 0.067 nan 8.230 nan 0.000 0.469 52 S N -0.167 115.612 115.700 0.130 0.000 2.489 52 S HA 0.003 4.476 4.470 0.005 0.000 0.228 52 S C 0.609 175.290 174.600 0.135 0.000 0.995 52 S CA 0.402 58.684 58.200 0.135 0.000 0.934 52 S CB -0.097 63.205 63.200 0.171 0.000 0.771 52 S HN 0.504 nan 8.310 nan 0.000 0.522 53 Q N 0.258 120.152 119.800 0.157 0.000 2.874 53 Q HA 0.300 4.643 4.340 0.005 0.000 0.303 53 Q C -1.968 174.128 176.000 0.161 0.000 0.876 53 Q CA -0.809 55.085 55.803 0.152 0.000 0.765 53 Q CB 0.143 28.981 28.738 0.168 0.000 1.478 53 Q HN -0.040 nan 8.270 nan 0.000 0.434 54 N N -0.224 118.570 118.700 0.156 0.000 2.399 54 N HA 0.626 5.369 4.740 0.005 0.000 0.250 54 N C -0.345 175.286 175.510 0.201 0.000 1.272 54 N CA -0.023 53.103 53.050 0.126 0.000 0.928 54 N CB 0.357 38.870 38.487 0.043 0.000 1.158 54 N HN 0.490 nan 8.380 nan 0.000 0.463 55 L N -0.416 120.888 121.223 0.135 0.000 2.283 55 L HA 0.690 5.032 4.340 0.005 0.000 0.259 55 L C -0.750 176.193 176.870 0.122 0.000 1.027 55 L CA -1.091 53.854 54.840 0.176 0.000 0.828 55 L CB 1.813 43.956 42.059 0.140 0.000 1.380 55 L HN 0.051 nan 8.230 nan 0.000 0.425 56 V N 1.036 121.033 119.914 0.139 0.000 2.709 56 V HA 0.604 4.726 4.120 0.005 0.000 0.308 56 V C -0.922 175.179 176.094 0.012 0.000 1.062 56 V CA -0.686 61.646 62.300 0.053 0.000 0.901 56 V CB 2.605 34.509 31.823 0.136 0.000 1.003 56 V HN 0.435 nan 8.190 nan 0.000 0.425 57 V N 5.466 125.292 119.914 -0.145 0.000 2.709 57 V HA 0.882 5.004 4.120 0.005 0.000 0.308 57 V C -1.080 174.915 176.094 -0.165 0.000 1.062 57 V CA -0.374 61.864 62.300 -0.103 0.000 0.901 57 V CB 1.894 33.638 31.823 -0.133 0.000 1.003 57 V HN 1.050 nan 8.190 nan 0.000 0.425 58 K N 5.021 125.495 120.400 0.124 0.000 2.568 58 K HA 0.667 4.990 4.320 0.005 0.000 0.273 58 K C -3.313 173.383 176.600 0.159 0.000 0.951 58 K CA -1.902 54.484 56.287 0.164 0.000 0.854 58 K CB 1.940 34.474 32.500 0.057 0.000 1.424 58 K HN 0.363 nan 8.250 nan 0.000 0.427 59 P HA 0.079 nan 4.420 nan 0.000 0.271 59 P C -1.058 176.099 177.300 -0.238 0.000 1.216 59 P CA 0.094 62.880 63.100 -0.523 0.000 0.776 59 P CB 0.461 31.823 31.700 -0.563 0.000 0.881 60 D N 2.106 122.381 120.400 -0.209 0.000 2.434 60 D HA 0.150 4.793 4.640 0.005 0.000 0.275 60 D C -0.320 175.932 176.300 -0.080 0.000 1.172 60 D CA -0.141 53.804 54.000 -0.092 0.000 0.916 60 D CB 0.014 40.795 40.800 -0.032 0.000 1.041 60 D HN 0.223 nan 8.370 nan 0.000 0.501 61 Q N 2.755 122.499 119.800 -0.093 0.000 2.063 61 Q HA 0.247 4.590 4.340 0.005 0.000 0.258 61 Q C 0.192 176.193 176.000 0.002 0.000 0.855 61 Q CA -0.255 55.531 55.803 -0.028 0.000 1.057 61 Q CB 0.850 29.576 28.738 -0.019 0.000 1.267 61 Q HN 0.435 nan 8.270 nan 0.000 0.419 62 L N 0.628 121.846 121.223 -0.007 0.000 3.717 62 L HA -0.229 4.114 4.340 0.005 0.000 0.411 62 L C -0.424 176.445 176.870 -0.002 0.000 1.233 62 L CA 0.626 55.478 54.840 0.021 0.000 0.917 62 L CB -1.756 40.340 42.059 0.061 0.000 1.902 62 L HN 0.412 nan 8.230 nan 0.000 0.894 63 I N 0.480 120.998 120.570 -0.087 0.000 2.353 63 I HA 0.290 4.463 4.170 0.005 0.000 0.293 63 I C 0.814 176.898 176.117 -0.055 0.000 0.992 63 I CA -0.262 60.961 61.300 -0.128 0.000 1.268 63 I CB 1.415 39.227 38.000 -0.314 0.000 1.387 63 I HN 0.105 nan 8.210 nan 0.000 0.478 64 K N 5.055 125.443 120.400 -0.019 0.000 2.095 64 K HA 0.527 4.850 4.320 0.005 0.000 0.252 64 K C -0.020 176.584 176.600 0.007 0.000 0.977 64 K CA -0.722 55.572 56.287 0.011 0.000 0.900 64 K CB 0.983 33.500 32.500 0.028 0.000 1.060 64 K HN 0.450 nan 8.250 nan 0.000 0.449 65 R N 0.723 121.238 120.500 0.025 0.000 3.651 65 R HA -0.227 4.115 4.340 0.005 0.000 0.292 65 R C 0.659 176.973 176.300 0.023 0.000 1.161 65 R CA 0.435 56.551 56.100 0.026 0.000 0.787 65 R CB -1.650 28.663 30.300 0.021 0.000 1.249 65 R HN 0.645 nan 8.270 nan 0.000 0.476 66 R N -0.235 120.278 120.500 0.021 0.000 2.091 66 R HA -0.139 4.204 4.340 0.005 0.000 0.238 66 R C 2.435 178.768 176.300 0.055 0.000 1.136 66 R CA 1.833 57.950 56.100 0.027 0.000 0.959 66 R CB -0.255 30.058 30.300 0.022 0.000 0.856 66 R HN 0.501 nan 8.270 nan 0.000 0.437 67 G N 1.067 109.898 108.800 0.052 0.000 2.453 67 G HA2 -0.269 3.694 3.960 0.005 0.000 0.215 67 G HA3 -0.269 3.694 3.960 0.005 0.000 0.215 67 G C 1.265 176.199 174.900 0.056 0.000 1.201 67 G CA 0.518 45.653 45.100 0.058 0.000 0.784 67 G HN 0.207 nan 8.290 nan 0.000 0.545 68 K N -0.275 120.152 120.400 0.044 0.000 2.283 68 K HA 0.141 4.464 4.320 0.005 0.000 0.202 68 K C 1.987 178.610 176.600 0.039 0.000 1.048 68 K CA 0.361 56.670 56.287 0.036 0.000 0.948 68 K CB -0.131 32.385 32.500 0.026 0.000 0.742 68 K HN 0.292 nan 8.250 nan 0.000 0.458 69 L N -0.345 120.905 121.223 0.044 0.000 2.628 69 L HA 0.158 4.501 4.340 0.005 0.000 0.229 69 L C 0.788 177.699 176.870 0.068 0.000 1.137 69 L CA 0.064 54.930 54.840 0.044 0.000 0.909 69 L CB 0.343 42.420 42.059 0.031 0.000 1.137 69 L HN 0.263 nan 8.230 nan 0.000 0.470 70 G N 0.837 109.691 108.800 0.089 0.000 2.198 70 G HA2 -0.284 3.679 3.960 0.005 0.000 0.257 70 G HA3 -0.284 3.679 3.960 0.005 0.000 0.257 70 G C 0.465 175.494 174.900 0.216 0.000 1.042 70 G CA 0.175 45.355 45.100 0.133 0.000 0.791 70 G HN 0.372 nan 8.290 nan 0.000 0.502 71 L N -0.629 120.723 121.223 0.215 0.000 2.667 71 L HA 0.305 4.647 4.340 0.005 0.000 0.232 71 L C 0.611 177.748 176.870 0.444 0.000 1.138 71 L CA -0.043 54.995 54.840 0.331 0.000 0.921 71 L CB 0.781 42.943 42.059 0.170 0.000 1.180 71 L HN 0.144 nan 8.230 nan 0.000 0.487 72 V N 0.220 120.288 119.914 0.256 0.000 2.384 72 V HA 0.486 4.608 4.120 0.005 0.000 0.287 72 V C 0.603 176.580 176.094 -0.195 0.000 1.020 72 V CA -0.701 61.607 62.300 0.012 0.000 0.850 72 V CB 1.283 33.114 31.823 0.014 0.000 0.987 72 V HN 0.180 nan 8.190 nan 0.000 0.436 73 G N 4.035 112.302 108.800 -0.888 0.000 2.338 73 G HA2 0.514 4.477 3.960 0.005 0.000 0.295 73 G HA3 0.514 4.477 3.960 0.005 0.000 0.295 73 G C -0.635 173.970 174.900 -0.491 0.000 1.132 73 G CA -0.183 44.277 45.100 -1.067 0.000 0.922 73 G HN 0.537 nan 8.290 nan 0.000 0.427 74 V N 3.648 123.397 119.914 -0.276 0.000 2.459 74 V HA 0.355 4.478 4.120 0.005 0.000 0.295 74 V C 0.545 176.431 176.094 -0.348 0.000 1.029 74 V CA -0.840 61.344 62.300 -0.193 0.000 0.874 74 V CB 1.399 33.176 31.823 -0.077 0.000 0.985 74 V HN 0.939 nan 8.190 nan 0.000 0.438 75 N N 3.449 121.841 118.700 -0.514 0.000 2.726 75 N HA -0.178 4.565 4.740 0.005 0.000 0.253 75 N C -1.157 174.119 175.510 -0.390 0.000 1.059 75 N CA 0.658 53.185 53.050 -0.870 0.000 0.701 75 N CB -0.960 36.644 38.487 -1.472 0.000 0.899 75 N HN 0.666 nan 8.380 nan 0.000 0.548 76 L N -0.248 120.850 121.223 -0.208 0.000 2.319 76 L HA 0.607 4.950 4.340 0.005 0.000 0.267 76 L C 1.355 178.198 176.870 -0.045 0.000 1.011 76 L CA -0.794 53.977 54.840 -0.115 0.000 0.818 76 L CB 1.726 43.725 42.059 -0.100 0.000 1.316 76 L HN 0.333 nan 8.230 nan 0.000 0.432 77 T N -1.731 112.808 114.554 -0.025 0.000 2.816 77 T HA 0.158 4.511 4.350 0.005 0.000 0.282 77 T C 0.906 175.615 174.700 0.015 0.000 0.993 77 T CA -0.555 61.547 62.100 0.004 0.000 0.994 77 T CB 0.950 69.818 68.868 -0.000 0.000 1.025 77 T HN 0.490 nan 8.240 nan 0.000 0.529 78 L N 0.537 121.777 121.223 0.029 0.000 2.079 78 L HA -0.042 4.301 4.340 0.005 0.000 0.210 78 L C 1.953 178.826 176.870 0.005 0.000 1.081 78 L CA 1.967 56.832 54.840 0.042 0.000 0.752 78 L CB -1.115 40.974 42.059 0.050 0.000 0.896 78 L HN 0.721 nan 8.230 nan 0.000 0.433 79 D N -0.466 119.924 120.400 -0.018 0.000 2.117 79 D HA -0.091 4.552 4.640 0.005 0.000 0.198 79 D C 2.122 178.397 176.300 -0.042 0.000 0.982 79 D CA 1.388 55.357 54.000 -0.052 0.000 0.828 79 D CB -0.468 40.306 40.800 -0.043 0.000 0.967 79 D HN 0.496 nan 8.370 nan 0.000 0.464 80 G N 0.720 109.512 108.800 -0.013 0.000 2.450 80 G HA2 -0.205 3.758 3.960 0.005 0.000 0.220 80 G HA3 -0.205 3.758 3.960 0.005 0.000 0.220 80 G C 1.835 176.765 174.900 0.050 0.000 1.130 80 G CA 0.613 45.720 45.100 0.012 0.000 0.760 80 G HN 0.224 nan 8.290 nan 0.000 0.557 81 V N 0.328 120.262 119.914 0.033 0.000 2.379 81 V HA -0.097 4.026 4.120 0.005 0.000 0.245 81 V C 2.770 178.908 176.094 0.074 0.000 1.044 81 V CA 2.026 64.371 62.300 0.076 0.000 1.036 81 V CB -0.308 31.570 31.823 0.092 0.000 0.664 81 V HN 0.334 nan 8.190 nan 0.000 0.453 82 K N 0.236 120.585 120.400 -0.084 0.000 2.057 82 K HA -0.188 4.135 4.320 0.005 0.000 0.207 82 K C 2.494 179.009 176.600 -0.143 0.000 1.049 82 K CA 1.746 57.865 56.287 -0.280 0.000 0.931 82 K CB -0.386 31.837 32.500 -0.462 0.000 0.714 82 K HN 0.489 nan 8.250 nan 0.000 0.440 83 S N 0.403 116.066 115.700 -0.061 0.000 2.356 83 S HA -0.212 4.261 4.470 0.005 0.000 0.223 83 S C 1.784 176.404 174.600 0.033 0.000 1.032 83 S CA 1.057 59.241 58.200 -0.026 0.000 1.005 83 S CB -0.442 62.755 63.200 -0.005 0.000 0.867 83 S HN 0.557 nan 8.310 nan 0.000 0.449 84 W N 1.381 122.633 121.300 -0.081 0.000 2.392 84 W HA 0.100 4.763 4.660 0.005 0.000 0.279 84 W C 1.770 178.241 176.519 -0.081 0.000 1.225 84 W CA 1.008 58.319 57.345 -0.056 0.000 1.233 84 W CB -0.112 29.331 29.460 -0.028 0.000 1.122 84 W HN 0.315 nan 8.180 nan 0.000 0.561 85 L N 0.287 121.568 121.223 0.095 0.000 2.209 85 L HA -0.138 4.205 4.340 0.005 0.000 0.207 85 L C 2.648 179.409 176.870 -0.182 0.000 1.094 85 L CA 0.605 55.389 54.840 -0.094 0.000 0.790 85 L CB -0.722 41.306 42.059 -0.052 0.000 0.932 85 L HN -0.243 nan 8.230 nan 0.000 0.447 86 K N 0.596 120.909 120.400 -0.145 0.000 2.032 86 K HA -0.196 4.127 4.320 0.005 0.000 0.218 86 K C -0.348 176.178 176.600 -0.122 0.000 1.054 86 K CA 1.927 58.138 56.287 -0.127 0.000 0.941 86 K CB -1.663 30.770 32.500 -0.112 0.000 0.720 86 K HN 0.333 nan 8.250 nan 0.000 0.449 87 P HA 0.062 nan 4.420 nan 0.000 0.249 87 P C 0.784 177.999 177.300 -0.141 0.000 1.229 87 P CA 0.774 63.793 63.100 -0.135 0.000 0.788 87 P CB 0.299 31.905 31.700 -0.156 0.000 1.072 88 R N -0.988 119.394 120.500 -0.196 0.000 2.119 88 R HA 0.197 4.540 4.340 0.005 0.000 0.202 88 R C 0.617 176.939 176.300 0.036 0.000 1.114 88 R CA -0.518 55.501 56.100 -0.134 0.000 1.089 88 R CB -0.842 29.254 30.300 -0.340 0.000 1.000 88 R HN 0.040 nan 8.270 nan 0.000 0.487 89 L N 1.621 122.815 121.223 -0.049 0.000 2.578 89 L HA 0.101 4.444 4.340 0.005 0.000 0.279 89 L C 0.851 177.804 176.870 0.140 0.000 1.227 89 L CA 1.623 56.508 54.840 0.075 0.000 0.900 89 L CB 0.449 42.458 42.059 -0.083 0.000 1.144 89 L HN 0.639 nan 8.230 nan 0.000 0.496 90 G N 2.387 111.326 108.800 0.231 0.000 2.162 90 G HA2 -0.223 3.740 3.960 0.005 0.000 0.260 90 G HA3 -0.223 3.740 3.960 0.005 0.000 0.260 90 G C 0.311 175.367 174.900 0.260 0.000 0.976 90 G CA 0.344 45.549 45.100 0.176 0.000 0.655 90 G HN 0.688 nan 8.290 nan 0.000 0.533 91 Q N 0.180 120.158 119.800 0.296 0.000 2.248 91 Q HA 0.436 4.779 4.340 0.005 0.000 0.263 91 Q C 0.152 176.331 176.000 0.298 0.000 1.007 91 Q CA -0.602 55.373 55.803 0.287 0.000 0.877 91 Q CB 1.309 30.130 28.738 0.138 0.000 1.315 91 Q HN 0.579 nan 8.270 nan 0.000 0.454 92 E N 0.433 120.709 120.200 0.128 0.000 2.354 92 E HA 0.455 4.807 4.350 0.005 0.000 0.269 92 E C -0.934 175.671 176.600 0.009 0.000 1.036 92 E CA -0.145 56.180 56.400 -0.124 0.000 0.876 92 E CB 1.089 30.604 29.700 -0.308 0.000 1.009 92 E HN 0.548 nan 8.360 nan 0.000 0.416 93 A N 2.345 125.208 122.820 0.071 0.000 2.498 93 A HA 0.590 4.913 4.320 0.005 0.000 0.298 93 A C -0.763 176.939 177.584 0.195 0.000 1.075 93 A CA -0.637 51.486 52.037 0.143 0.000 0.714 93 A CB 2.081 21.189 19.000 0.182 0.000 1.299 93 A HN 0.462 nan 8.150 nan 0.000 0.407 94 T N 0.995 115.634 114.554 0.141 0.000 2.824 94 T HA 0.607 4.960 4.350 0.005 0.000 0.282 94 T C -1.100 173.691 174.700 0.151 0.000 0.993 94 T CA -0.326 61.857 62.100 0.138 0.000 0.967 94 T CB 1.306 70.203 68.868 0.048 0.000 0.960 94 T HN 0.697 nan 8.240 nan 0.000 0.441 95 V N 3.022 123.057 119.914 0.202 0.000 2.532 95 V HA 0.695 4.818 4.120 0.005 0.000 0.294 95 V C 0.799 176.960 176.094 0.112 0.000 1.036 95 V CA 0.056 62.437 62.300 0.134 0.000 0.876 95 V CB 0.797 32.685 31.823 0.108 0.000 1.012 95 V HN 1.278 nan 8.190 nan 0.000 0.432 96 G N 5.431 114.269 108.800 0.064 0.000 2.574 96 G HA2 -0.282 3.680 3.960 0.005 0.000 0.286 96 G HA3 -0.282 3.680 3.960 0.005 0.000 0.286 96 G C 0.480 175.403 174.900 0.039 0.000 1.212 96 G CA 0.583 45.710 45.100 0.045 0.000 0.979 96 G HN 0.982 nan 8.290 nan 0.000 0.557 97 K N 0.770 121.187 120.400 0.029 0.000 2.520 97 K HA 0.653 4.976 4.320 0.005 0.000 0.205 97 K C 0.515 177.116 176.600 0.002 0.000 1.035 97 K CA 0.595 56.889 56.287 0.011 0.000 1.188 97 K CB 0.596 33.097 32.500 0.002 0.000 0.894 97 K HN 1.119 nan 8.250 nan 0.000 0.497 98 A N 0.977 123.812 122.820 0.025 0.000 2.330 98 A HA 0.540 4.863 4.320 0.005 0.000 0.327 98 A C -0.774 176.769 177.584 -0.068 0.000 1.155 98 A CA -0.540 51.481 52.037 -0.027 0.000 0.803 98 A CB 1.340 20.361 19.000 0.036 0.000 1.208 98 A HN 0.155 nan 8.150 nan 0.000 0.477 99 T N 0.927 115.339 114.554 -0.237 0.000 2.861 99 T HA 0.792 5.145 4.350 0.005 0.000 0.287 99 T C 0.087 174.437 174.700 -0.582 0.000 1.003 99 T CA 0.058 61.986 62.100 -0.287 0.000 0.977 99 T CB 1.816 70.568 68.868 -0.194 0.000 0.996 99 T HN 1.467 nan 8.240 nan 0.000 0.448 100 G N 1.183 109.582 108.800 -0.668 0.000 2.559 100 G HA2 0.590 4.552 3.960 0.005 0.000 0.291 100 G HA3 0.590 4.552 3.960 0.005 0.000 0.291 100 G C -1.794 172.933 174.900 -0.289 0.000 1.424 100 G CA -0.814 43.874 45.100 -0.686 0.000 0.786 100 G HN 0.491 nan 8.290 nan 0.000 0.485 101 F N 0.407 120.383 119.950 0.043 0.000 2.427 101 F HA 0.416 4.945 4.527 0.005 0.000 0.352 101 F C 1.019 176.979 175.800 0.267 0.000 1.100 101 F CA -0.384 57.704 58.000 0.147 0.000 1.191 101 F CB 1.257 40.310 39.000 0.090 0.000 1.128 101 F HN 0.036 nan 8.300 nan 0.000 0.533 102 L N 5.327 126.808 121.223 0.429 0.000 2.407 102 L HA 0.183 4.526 4.340 0.005 0.000 0.282 102 L C 0.773 177.895 176.870 0.420 0.000 1.110 102 L CA 0.167 55.203 54.840 0.326 0.000 0.863 102 L CB 0.160 42.428 42.059 0.349 0.000 1.207 102 L HN 0.774 nan 8.230 nan 0.000 0.454 103 K N 0.744 121.323 120.400 0.299 0.000 2.554 103 K HA 0.212 4.535 4.320 0.005 0.000 0.211 103 K C -0.086 176.683 176.600 0.282 0.000 1.226 103 K CA -0.504 55.977 56.287 0.323 0.000 1.025 103 K CB 0.515 33.148 32.500 0.221 0.000 1.021 103 K HN 0.367 nan 8.250 nan 0.000 0.600 104 N N 0.617 119.396 118.700 0.132 0.000 2.533 104 N HA 0.378 5.121 4.740 0.005 0.000 0.289 104 N C -1.921 173.551 175.510 -0.064 0.000 1.103 104 N CA -0.504 52.612 53.050 0.110 0.000 0.877 104 N CB 0.890 39.409 38.487 0.053 0.000 1.419 104 N HN -0.001 nan 8.380 nan 0.000 0.517 105 F N 1.902 121.921 119.950 0.116 0.000 2.561 105 F HA 0.618 5.148 4.527 0.005 0.000 0.321 105 F C -0.592 175.267 175.800 0.098 0.000 1.065 105 F CA -0.937 57.140 58.000 0.130 0.000 0.934 105 F CB 1.475 40.592 39.000 0.194 0.000 1.215 105 F HN 0.196 nan 8.300 nan 0.000 0.471 106 L N 3.097 124.482 121.223 0.270 0.000 2.356 106 L HA 0.627 4.969 4.340 0.005 0.000 0.277 106 L C -0.962 176.034 176.870 0.210 0.000 0.996 106 L CA -0.469 54.490 54.840 0.199 0.000 0.822 106 L CB 1.337 43.473 42.059 0.129 0.000 1.256 106 L HN 0.412 nan 8.230 nan 0.000 0.413 107 I N 4.015 124.712 120.570 0.211 0.000 2.354 107 I HA 0.456 4.629 4.170 0.005 0.000 0.292 107 I C -0.240 176.085 176.117 0.347 0.000 0.989 107 I CA -0.404 61.027 61.300 0.219 0.000 1.188 107 I CB 1.470 39.559 38.000 0.148 0.000 1.342 107 I HN 0.583 nan 8.210 nan 0.000 0.457 108 E N 6.407 126.797 120.200 0.317 0.000 2.392 108 E HA 0.466 4.818 4.350 0.005 0.000 0.269 108 E C -2.626 174.164 176.600 0.317 0.000 0.924 108 E CA -2.144 54.451 56.400 0.325 0.000 0.784 108 E CB 2.131 31.959 29.700 0.214 0.000 1.292 108 E HN 0.246 nan 8.360 nan 0.000 0.447 109 P HA 0.003 nan 4.420 nan 0.000 0.271 109 P C -0.850 176.572 177.300 0.204 0.000 1.216 109 P CA -0.091 63.151 63.100 0.236 0.000 0.776 109 P CB 0.246 32.011 31.700 0.108 0.000 0.881 110 F N 4.212 124.209 119.950 0.078 0.000 2.529 110 F HA 0.203 4.733 4.527 0.005 0.000 0.365 110 F C -0.414 175.389 175.800 0.005 0.000 1.102 110 F CA 0.029 58.050 58.000 0.036 0.000 1.271 110 F CB 0.422 39.436 39.000 0.024 0.000 1.120 110 F HN -0.009 nan 8.300 nan 0.000 0.579 111 V N 7.915 127.321 119.914 -0.847 0.000 2.326 111 V HA 0.299 4.422 4.120 0.005 0.000 0.281 111 V C -2.257 173.302 176.094 -0.892 0.000 1.015 111 V CA -1.838 60.010 62.300 -0.754 0.000 0.823 111 V CB 1.041 32.424 31.823 -0.734 0.000 1.009 111 V HN 0.642 nan 8.190 nan 0.000 0.436 112 P HA 0.292 nan 4.420 nan 0.000 0.271 112 P C -0.640 176.535 177.300 -0.208 0.000 1.226 112 P CA 0.416 63.266 63.100 -0.417 0.000 0.765 112 P CB 0.284 31.909 31.700 -0.124 0.000 0.835 113 H N -0.486 118.428 119.070 -0.260 0.000 3.003 113 H HA 0.458 5.017 4.556 0.005 0.000 0.327 113 H C -1.172 174.088 175.328 -0.112 0.000 1.353 113 H CA -0.953 54.983 56.048 -0.187 0.000 1.142 113 H CB 0.501 30.120 29.762 -0.238 0.000 1.864 113 H HN 0.351 nan 8.280 nan 0.000 0.529 114 S N 0.024 115.700 115.700 -0.039 0.000 2.672 114 S HA 0.052 4.525 4.470 0.005 0.000 0.276 114 S C 1.070 175.654 174.600 -0.027 0.000 1.207 114 S CA -0.437 57.719 58.200 -0.073 0.000 1.002 114 S CB 2.452 65.632 63.200 -0.032 0.000 0.998 114 S HN 0.716 nan 8.310 nan 0.000 0.542 115 Q N 1.317 121.079 119.800 -0.062 0.000 2.181 115 Q HA -0.006 4.337 4.340 0.005 0.000 0.205 115 Q C 1.991 177.928 176.000 -0.104 0.000 0.980 115 Q CA 2.083 57.852 55.803 -0.057 0.000 0.862 115 Q CB -1.022 27.678 28.738 -0.063 0.000 0.905 115 Q HN 0.958 nan 8.270 nan 0.000 0.429 116 A N -0.181 122.583 122.820 -0.093 0.000 2.216 116 A HA -0.097 4.226 4.320 0.005 0.000 0.214 116 A C 1.328 178.778 177.584 -0.222 0.000 1.160 116 A CA 1.117 53.075 52.037 -0.132 0.000 0.725 116 A CB -0.239 18.733 19.000 -0.047 0.000 0.784 116 A HN 0.474 nan 8.150 nan 0.000 0.472 117 E N 0.028 120.138 120.200 -0.150 0.000 2.476 117 E HA 0.061 4.414 4.350 0.005 0.000 0.196 117 E C -0.458 175.981 176.600 -0.268 0.000 1.029 117 E CA -0.147 56.191 56.400 -0.103 0.000 0.896 117 E CB 0.314 30.054 29.700 0.067 0.000 1.012 117 E HN 0.633 nan 8.360 nan 0.000 0.475 118 E N 0.572 120.516 120.200 -0.427 0.000 2.174 118 E HA 0.324 4.676 4.350 0.005 0.000 0.282 118 E C -0.735 175.464 176.600 -0.667 0.000 0.992 118 E CA -0.138 56.052 56.400 -0.350 0.000 0.803 118 E CB 0.985 30.602 29.700 -0.139 0.000 1.090 118 E HN -0.048 nan 8.360 nan 0.000 0.396 119 F N 1.095 121.029 119.950 -0.027 0.000 2.654 119 F HA 0.421 4.951 4.527 0.005 0.000 0.334 119 F C -0.633 175.145 175.800 -0.038 0.000 1.078 119 F CA -1.112 56.851 58.000 -0.062 0.000 0.986 119 F CB 1.137 40.154 39.000 0.028 0.000 1.362 119 F HN 0.366 nan 8.300 nan 0.000 0.498 120 Y N 0.932 121.189 120.300 -0.072 0.000 2.391 120 Y HA 0.752 5.304 4.550 0.005 0.000 0.341 120 Y C -1.642 174.240 175.900 -0.030 0.000 0.965 120 Y CA -0.946 57.122 58.100 -0.053 0.000 1.067 120 Y CB 1.503 39.928 38.460 -0.058 0.000 1.199 120 Y HN 0.350 nan 8.280 nan 0.000 0.450 121 V N 5.356 124.998 119.914 -0.454 0.000 2.789 121 V HA 0.604 4.727 4.120 0.005 0.000 0.311 121 V C -1.092 174.696 176.094 -0.509 0.000 1.073 121 V CA -0.966 61.189 62.300 -0.242 0.000 0.921 121 V CB 1.680 33.542 31.823 0.066 0.000 1.009 121 V HN 0.950 nan 8.190 nan 0.000 0.426 122 C N 5.556 124.716 119.300 -0.233 0.000 3.082 122 C HA 0.782 5.245 4.460 0.005 0.000 0.324 122 C C -1.408 173.543 174.990 -0.065 0.000 1.210 122 C CA -0.339 58.573 59.018 -0.178 0.000 1.366 122 C CB 0.780 28.498 27.740 -0.037 0.000 1.756 122 C HN 0.853 nan 8.230 nan 0.000 0.485 123 I N 5.275 125.760 120.570 -0.142 0.000 2.582 123 I HA 0.609 4.782 4.170 0.005 0.000 0.292 123 I C -1.058 175.044 176.117 -0.026 0.000 1.066 123 I CA -0.501 60.663 61.300 -0.228 0.000 1.053 123 I CB 1.850 39.496 38.000 -0.590 0.000 1.241 123 I HN 0.810 nan 8.210 nan 0.000 0.421 124 Y N 3.742 124.090 120.300 0.081 0.000 2.571 124 Y HA 0.877 5.429 4.550 0.005 0.000 0.341 124 Y C -0.984 175.133 175.900 0.363 0.000 1.076 124 Y CA -1.421 56.875 58.100 0.326 0.000 1.029 124 Y CB 1.114 39.833 38.460 0.431 0.000 1.308 124 Y HN 0.586 nan 8.280 nan 0.000 0.461 125 A N 1.876 125.057 122.820 0.601 0.000 2.310 125 A HA 0.794 5.117 4.320 0.005 0.000 0.299 125 A C -0.007 177.825 177.584 0.413 0.000 1.147 125 A CA 0.182 52.471 52.037 0.420 0.000 0.818 125 A CB 0.297 19.501 19.000 0.340 0.000 1.096 125 A HN 1.232 nan 8.150 nan 0.000 0.495 126 T N -1.273 113.465 114.554 0.307 0.000 2.864 126 T HA 0.446 4.799 4.350 0.005 0.000 0.289 126 T C 0.942 175.744 174.700 0.171 0.000 1.082 126 T CA -0.551 61.715 62.100 0.277 0.000 1.009 126 T CB 1.253 70.342 68.868 0.368 0.000 1.234 126 T HN 0.645 nan 8.240 nan 0.000 0.526 127 R N 0.593 121.179 120.500 0.144 0.000 2.127 127 R HA -0.118 4.225 4.340 0.005 0.000 0.238 127 R C 1.817 178.161 176.300 0.074 0.000 1.134 127 R CA 2.102 58.261 56.100 0.099 0.000 0.975 127 R CB -0.148 30.204 30.300 0.086 0.000 0.865 127 R HN 0.833 nan 8.270 nan 0.000 0.447 128 E N -0.447 119.797 120.200 0.074 0.000 2.479 128 E HA 0.130 4.483 4.350 0.005 0.000 0.193 128 E C 0.556 177.137 176.600 -0.030 0.000 1.049 128 E CA 0.723 57.139 56.400 0.026 0.000 0.870 128 E CB 0.799 30.519 29.700 0.034 0.000 0.944 128 E HN 0.430 nan 8.360 nan 0.000 0.492 129 G N 0.590 109.379 108.800 -0.019 0.000 2.340 129 G HA2 -0.034 3.929 3.960 0.005 0.000 0.282 129 G HA3 -0.034 3.929 3.960 0.005 0.000 0.282 129 G C -1.972 172.893 174.900 -0.058 0.000 1.312 129 G CA -0.621 44.446 45.100 -0.054 0.000 0.942 129 G HN 0.069 nan 8.290 nan 0.000 0.495 130 D N 0.361 120.720 120.400 -0.070 0.000 2.256 130 D HA 0.486 5.128 4.640 0.005 0.000 0.240 130 D C -0.845 175.282 176.300 -0.288 0.000 1.062 130 D CA -0.002 53.970 54.000 -0.048 0.000 0.832 130 D CB 1.654 42.556 40.800 0.169 0.000 1.135 130 D HN 0.267 nan 8.370 nan 0.000 0.484 131 Y N 0.572 120.665 120.300 -0.346 0.000 2.319 131 Y HA 0.233 4.786 4.550 0.005 0.000 0.328 131 Y C 0.597 176.274 175.900 -0.372 0.000 1.133 131 Y CA -0.397 57.453 58.100 -0.417 0.000 1.265 131 Y CB 1.215 39.261 38.460 -0.691 0.000 1.218 131 Y HN 0.053 nan 8.280 nan 0.000 0.508 132 V N 5.668 125.545 119.914 -0.063 0.000 2.384 132 V HA 0.334 4.457 4.120 0.005 0.000 0.287 132 V C -0.674 175.472 176.094 0.086 0.000 1.020 132 V CA -0.782 61.494 62.300 -0.040 0.000 0.850 132 V CB 1.216 32.976 31.823 -0.104 0.000 0.987 132 V HN 0.435 nan 8.190 nan 0.000 0.436 133 L N 5.444 126.750 121.223 0.139 0.000 2.329 133 L HA 0.639 4.982 4.340 0.005 0.000 0.279 133 L C -0.733 176.337 176.870 0.334 0.000 1.014 133 L CA -0.057 54.936 54.840 0.254 0.000 0.814 133 L CB 1.554 43.821 42.059 0.347 0.000 1.257 133 L HN 0.621 nan 8.230 nan 0.000 0.424 134 F N 2.911 122.987 119.950 0.211 0.000 2.565 134 F HA 0.542 5.072 4.527 0.005 0.000 0.313 134 F C -0.856 175.165 175.800 0.369 0.000 1.091 134 F CA -0.327 57.826 58.000 0.255 0.000 0.915 134 F CB 1.303 40.383 39.000 0.133 0.000 1.208 134 F HN 0.508 nan 8.300 nan 0.000 0.453 135 H N 4.941 123.611 119.070 -0.668 0.000 2.771 135 H HA 0.211 4.770 4.556 0.005 0.000 0.361 135 H C 0.042 174.923 175.328 -0.744 0.000 1.108 135 H CA -0.532 55.223 56.048 -0.488 0.000 1.201 135 H CB 1.458 31.060 29.762 -0.266 0.000 1.681 135 H HN 0.915 nan 8.280 nan 0.000 0.534 136 H N 2.464 121.126 119.070 -0.680 0.000 2.556 136 H HA 0.111 4.669 4.556 0.005 0.000 0.268 136 H C -0.690 174.431 175.328 -0.345 0.000 0.996 136 H CA 0.108 56.048 56.048 -0.181 0.000 1.157 136 H CB 0.389 30.220 29.762 0.116 0.000 1.355 136 H HN 0.520 nan 8.280 nan 0.000 0.597 137 E N 1.193 120.888 120.200 -0.843 0.000 3.108 137 E HA 0.348 4.701 4.350 0.005 0.000 0.228 137 E C -0.047 176.440 176.600 -0.188 0.000 1.176 137 E CA -0.505 55.609 56.400 -0.476 0.000 0.881 137 E CB 1.340 30.758 29.700 -0.470 0.000 1.354 137 E HN 0.478 nan 8.360 nan 0.000 0.400 138 G N 0.639 109.350 108.800 -0.148 0.000 2.543 138 G HA2 0.752 4.715 3.960 0.005 0.000 0.290 138 G HA3 0.752 4.715 3.960 0.005 0.000 0.290 138 G C 0.298 175.194 174.900 -0.006 0.000 1.310 138 G CA 0.185 45.290 45.100 0.009 0.000 1.025 138 G HN 0.559 nan 8.290 nan 0.000 0.502 139 G N -2.654 106.178 108.800 0.053 0.000 2.384 139 G HA2 0.207 4.169 3.960 0.005 0.000 0.668 139 G HA3 0.207 4.169 3.960 0.005 0.000 0.668 139 G C 0.871 175.796 174.900 0.041 0.000 1.280 139 G CA 0.466 45.592 45.100 0.042 0.000 0.992 139 G HN 1.861 nan 8.290 nan 0.000 0.512 140 V N -1.993 117.944 119.914 0.037 0.000 2.568 140 V HA -0.010 4.112 4.120 0.005 0.000 0.253 140 V C 2.001 178.100 176.094 0.009 0.000 1.072 140 V CA 2.828 65.145 62.300 0.030 0.000 1.084 140 V CB -0.617 31.225 31.823 0.032 0.000 0.676 140 V HN 0.964 nan 8.190 nan 0.000 0.469 141 D N 0.068 120.467 120.400 -0.002 0.000 2.339 141 D HA 0.012 4.655 4.640 0.005 0.000 0.217 141 D C 1.937 178.215 176.300 -0.036 0.000 1.050 141 D CA 0.762 54.751 54.000 -0.018 0.000 0.856 141 D CB 0.234 41.023 40.800 -0.020 0.000 0.922 141 D HN 0.380 nan 8.370 nan 0.000 0.518 142 V N 0.823 120.713 119.914 -0.040 0.000 2.370 142 V HA -0.084 4.039 4.120 0.005 0.000 0.252 142 V C 1.415 177.434 176.094 -0.126 0.000 1.068 142 V CA 2.438 64.692 62.300 -0.078 0.000 1.061 142 V CB -0.961 30.802 31.823 -0.101 0.000 0.656 142 V HN 0.665 nan 8.190 nan 0.000 0.455 143 G N -0.317 108.419 108.800 -0.107 0.000 2.542 143 G HA2 -0.314 3.649 3.960 0.005 0.000 0.235 143 G HA3 -0.314 3.649 3.960 0.005 0.000 0.235 143 G C -0.230 174.578 174.900 -0.153 0.000 1.286 143 G CA 0.245 45.278 45.100 -0.111 0.000 0.904 143 G HN 0.645 nan 8.290 nan 0.000 0.577 144 D N 0.673 120.985 120.400 -0.146 0.000 2.541 144 D HA 0.293 4.936 4.640 0.005 0.000 0.231 144 D C 1.666 177.829 176.300 -0.230 0.000 1.163 144 D CA 0.728 54.637 54.000 -0.151 0.000 1.077 144 D CB 0.481 41.214 40.800 -0.110 0.000 1.110 144 D HN 0.522 nan 8.370 nan 0.000 0.499 145 V N 3.004 122.734 119.914 -0.306 0.000 2.490 145 V HA -0.191 3.932 4.120 0.005 0.000 0.250 145 V C 1.433 177.329 176.094 -0.329 0.000 1.061 145 V CA 1.627 63.639 62.300 -0.480 0.000 1.064 145 V CB -0.053 31.292 31.823 -0.796 0.000 0.670 145 V HN 0.438 nan 8.190 nan 0.000 0.461 146 D N 0.423 120.711 120.400 -0.185 0.000 2.218 146 D HA -0.114 4.529 4.640 0.005 0.000 0.204 146 D C 2.087 178.337 176.300 -0.083 0.000 0.976 146 D CA 1.491 55.441 54.000 -0.085 0.000 0.853 146 D CB -0.080 40.690 40.800 -0.051 0.000 0.939 146 D HN 0.563 nan 8.370 nan 0.000 0.481 147 A N 0.678 123.431 122.820 -0.113 0.000 2.016 147 A HA -0.091 4.232 4.320 0.005 0.000 0.217 147 A C 2.022 179.551 177.584 -0.092 0.000 1.162 147 A CA 0.911 52.898 52.037 -0.083 0.000 0.662 147 A CB 0.029 18.983 19.000 -0.078 0.000 0.812 147 A HN 0.106 nan 8.150 nan 0.000 0.450 148 K N -0.491 119.796 120.400 -0.189 0.000 2.313 148 K HA 0.349 4.672 4.320 0.005 0.000 0.197 148 K C 0.903 177.423 176.600 -0.134 0.000 1.061 148 K CA 0.425 56.579 56.287 -0.221 0.000 0.980 148 K CB 0.001 32.184 32.500 -0.528 0.000 0.888 148 K HN 0.345 nan 8.250 nan 0.000 0.502 149 A N 2.293 125.010 122.820 -0.172 0.000 2.483 149 A HA -0.003 4.320 4.320 0.005 0.000 0.238 149 A C 0.097 177.776 177.584 0.158 0.000 1.070 149 A CA -0.040 52.023 52.037 0.044 0.000 0.770 149 A CB 0.203 19.239 19.000 0.060 0.000 1.008 149 A HN 0.116 nan 8.150 nan 0.000 0.497 150 Q N 0.978 120.919 119.800 0.235 0.000 2.364 150 Q HA 0.230 4.573 4.340 0.005 0.000 0.267 150 Q C -0.447 175.647 176.000 0.156 0.000 0.999 150 Q CA 0.775 56.649 55.803 0.118 0.000 0.886 150 Q CB 0.732 29.459 28.738 -0.017 0.000 1.243 150 Q HN 0.618 nan 8.270 nan 0.000 0.415 151 K N 1.722 122.244 120.400 0.203 0.000 2.422 151 K HA 0.635 4.958 4.320 0.005 0.000 0.251 151 K C -1.162 175.654 176.600 0.361 0.000 0.933 151 K CA -0.918 55.527 56.287 0.263 0.000 0.798 151 K CB 1.936 34.571 32.500 0.224 0.000 1.238 151 K HN 0.276 nan 8.250 nan 0.000 0.428 152 L N 3.049 124.431 121.223 0.265 0.000 2.470 152 L HA 0.423 4.765 4.340 0.005 0.000 0.268 152 L C -1.884 174.968 176.870 -0.030 0.000 0.964 152 L CA -0.840 54.082 54.840 0.138 0.000 0.839 152 L CB 1.761 43.883 42.059 0.105 0.000 1.276 152 L HN 0.588 nan 8.230 nan 0.000 0.403 153 L N 5.999 127.118 121.223 -0.172 0.000 2.265 153 L HA 0.576 4.919 4.340 0.005 0.000 0.288 153 L C -0.907 175.763 176.870 -0.334 0.000 1.058 153 L CA -0.043 54.500 54.840 -0.494 0.000 0.809 153 L CB 1.428 43.120 42.059 -0.611 0.000 1.179 153 L HN 0.429 nan 8.230 nan 0.000 0.429 154 V N 6.328 126.037 119.914 -0.341 0.000 2.334 154 V HA 0.459 4.582 4.120 0.005 0.000 0.267 154 V C 1.150 177.149 176.094 -0.158 0.000 1.040 154 V CA -0.263 61.880 62.300 -0.262 0.000 0.866 154 V CB 0.304 31.899 31.823 -0.378 0.000 1.019 154 V HN 0.954 nan 8.190 nan 0.000 0.468 155 G N 3.702 112.422 108.800 -0.133 0.000 2.664 155 G HA2 0.305 4.268 3.960 0.005 0.000 0.242 155 G HA3 0.305 4.268 3.960 0.005 0.000 0.242 155 G C 0.046 174.927 174.900 -0.032 0.000 1.225 155 G CA -0.489 44.559 45.100 -0.087 0.000 0.849 155 G HN 0.579 nan 8.290 nan 0.000 0.581 156 V N 1.723 121.626 119.914 -0.018 0.000 2.509 156 V HA 0.026 4.149 4.120 0.005 0.000 0.297 156 V C 1.086 177.183 176.094 0.005 0.000 1.014 156 V CA 1.569 63.872 62.300 0.005 0.000 1.127 156 V CB 0.429 32.257 31.823 0.008 0.000 0.925 156 V HN 1.062 nan 8.190 nan 0.000 0.480 157 D N 1.969 122.379 120.400 0.016 0.000 3.041 157 D HA -0.150 4.493 4.640 0.005 0.000 0.220 157 D C 0.407 176.713 176.300 0.010 0.000 1.157 157 D CA 1.358 55.366 54.000 0.013 0.000 0.876 157 D CB -0.178 40.626 40.800 0.006 0.000 1.107 157 D HN 0.759 nan 8.370 nan 0.000 0.422 158 E N -0.224 119.983 120.200 0.011 0.000 2.254 158 E HA 0.485 4.838 4.350 0.005 0.000 0.258 158 E C 0.429 177.035 176.600 0.010 0.000 1.033 158 E CA -0.643 55.752 56.400 -0.008 0.000 0.893 158 E CB 0.837 30.512 29.700 -0.042 0.000 1.204 158 E HN -0.014 nan 8.360 nan 0.000 0.425 159 K N 0.892 121.277 120.400 -0.024 0.000 2.156 159 K HA 0.359 4.682 4.320 0.005 0.000 0.254 159 K C -0.288 176.232 176.600 -0.133 0.000 0.950 159 K CA -1.179 55.093 56.287 -0.026 0.000 0.849 159 K CB 1.150 33.640 32.500 -0.017 0.000 1.100 159 K HN 0.257 nan 8.250 nan 0.000 0.434 160 L N 3.055 124.142 121.223 -0.226 0.000 2.369 160 L HA 0.177 4.520 4.340 0.005 0.000 0.279 160 L C -0.118 176.640 176.870 -0.188 0.000 1.108 160 L CA 0.075 54.702 54.840 -0.355 0.000 0.852 160 L CB -0.164 41.519 42.059 -0.627 0.000 1.169 160 L HN 0.423 nan 8.230 nan 0.000 0.452 161 N N 6.837 125.443 118.700 -0.157 0.000 2.430 161 N HA 0.244 4.987 4.740 0.005 0.000 0.265 161 N C -1.969 173.482 175.510 -0.099 0.000 1.100 161 N CA -1.950 51.038 53.050 -0.104 0.000 0.961 161 N CB 1.527 39.962 38.487 -0.088 0.000 1.075 161 N HN 0.388 nan 8.380 nan 0.000 0.478 162 P HA -0.111 nan 4.420 nan 0.000 0.218 162 P C 0.619 177.876 177.300 -0.073 0.000 1.148 162 P CA 1.256 64.311 63.100 -0.076 0.000 0.822 162 P CB 0.395 32.060 31.700 -0.058 0.000 0.784 163 E N -0.505 119.658 120.200 -0.063 0.000 2.110 163 E HA -0.178 4.175 4.350 0.005 0.000 0.193 163 E C 1.457 178.026 176.600 -0.052 0.000 0.988 163 E CA 1.006 57.373 56.400 -0.055 0.000 0.804 163 E CB -0.454 29.218 29.700 -0.046 0.000 0.745 163 E HN 0.320 nan 8.360 nan 0.000 0.458 164 D N 0.782 121.148 120.400 -0.056 0.000 2.144 164 D HA -0.121 4.522 4.640 0.005 0.000 0.199 164 D C 2.020 178.305 176.300 -0.025 0.000 0.984 164 D CA 0.754 54.734 54.000 -0.033 0.000 0.834 164 D CB -0.191 40.575 40.800 -0.057 0.000 0.955 164 D HN 0.208 nan 8.370 nan 0.000 0.465 165 I N 0.844 121.369 120.570 -0.074 0.000 2.163 165 I HA -0.290 3.883 4.170 0.005 0.000 0.243 165 I C 2.299 178.333 176.117 -0.138 0.000 1.085 165 I CA 1.275 62.509 61.300 -0.110 0.000 1.347 165 I CB -0.194 37.730 38.000 -0.128 0.000 1.044 165 I HN -0.048 nan 8.210 nan 0.000 0.408 166 K N 0.716 121.047 120.400 -0.116 0.000 2.001 166 K HA -0.113 4.210 4.320 0.005 0.000 0.208 166 K C 2.126 178.667 176.600 -0.097 0.000 1.048 166 K CA 1.111 57.327 56.287 -0.119 0.000 0.932 166 K CB -0.041 32.404 32.500 -0.092 0.000 0.715 166 K HN 0.136 nan 8.250 nan 0.000 0.437 167 K N -0.303 120.064 120.400 -0.055 0.000 2.296 167 K HA -0.102 4.221 4.320 0.005 0.000 0.200 167 K C 1.774 178.381 176.600 0.012 0.000 1.048 167 K CA 1.331 57.601 56.287 -0.028 0.000 0.966 167 K CB -0.005 32.486 32.500 -0.015 0.000 0.754 167 K HN 0.322 nan 8.250 nan 0.000 0.466 168 H N -0.119 118.898 119.070 -0.089 0.000 2.326 168 H HA 0.260 4.819 4.556 0.005 0.000 0.272 168 H C 1.886 177.173 175.328 -0.069 0.000 0.949 168 H CA 0.258 56.262 56.048 -0.073 0.000 1.175 168 H CB -0.020 29.712 29.762 -0.050 0.000 1.462 168 H HN -0.122 nan 8.280 nan 0.000 0.514 169 L N 0.398 121.493 121.223 -0.213 0.000 2.046 169 L HA -0.070 4.273 4.340 0.005 0.000 0.208 169 L C 1.367 178.088 176.870 -0.249 0.000 1.077 169 L CA 1.164 55.866 54.840 -0.230 0.000 0.747 169 L CB -0.126 41.861 42.059 -0.120 0.000 0.896 169 L HN 0.317 nan 8.230 nan 0.000 0.432 170 L N -0.312 120.714 121.223 -0.328 0.000 2.653 170 L HA 0.023 4.366 4.340 0.005 0.000 0.231 170 L C 2.134 178.870 176.870 -0.223 0.000 1.153 170 L CA -0.352 54.239 54.840 -0.414 0.000 0.933 170 L CB 0.133 41.913 42.059 -0.464 0.000 1.175 170 L HN 0.123 nan 8.230 nan 0.000 0.473 171 V N -3.097 116.669 119.914 -0.246 0.000 2.439 171 V HA -0.305 3.818 4.120 0.005 0.000 0.253 171 V C 1.776 177.734 176.094 -0.226 0.000 1.074 171 V CA 1.784 63.918 62.300 -0.276 0.000 1.076 171 V CB -0.855 30.733 31.823 -0.391 0.000 0.664 171 V HN 0.512 nan 8.190 nan 0.000 0.461 172 H N 0.355 119.418 119.070 -0.012 0.000 2.549 172 H HA 0.692 5.251 4.556 0.005 0.000 0.279 172 H C 1.003 176.283 175.328 -0.080 0.000 1.018 172 H CA 0.024 55.995 56.048 -0.128 0.000 1.175 172 H CB 0.041 29.623 29.762 -0.300 0.000 1.485 172 H HN 0.667 nan 8.280 nan 0.000 0.543 173 A N 2.015 124.929 122.820 0.156 0.000 2.316 173 A HA 0.448 4.770 4.320 0.005 0.000 0.284 173 A C -2.129 175.529 177.584 0.124 0.000 1.115 173 A CA -1.434 50.743 52.037 0.235 0.000 0.812 173 A CB 0.271 19.329 19.000 0.096 0.000 1.064 173 A HN -0.044 nan 8.150 nan 0.000 0.489 174 P HA -0.003 nan 4.420 nan 0.000 0.261 174 P C 0.500 177.827 177.300 0.045 0.000 1.173 174 P CA 0.468 63.637 63.100 0.114 0.000 0.760 174 P CB 0.541 32.345 31.700 0.174 0.000 0.783 175 E N 3.076 123.289 120.200 0.023 0.000 2.204 175 E HA -0.225 4.128 4.350 0.005 0.000 0.195 175 E C 1.185 177.778 176.600 -0.010 0.000 0.990 175 E CA 1.636 58.033 56.400 -0.004 0.000 0.821 175 E CB -0.327 29.371 29.700 -0.003 0.000 0.750 175 E HN 0.484 nan 8.360 nan 0.000 0.477 176 D N -0.455 119.949 120.400 0.006 0.000 2.355 176 D HA -0.098 4.545 4.640 0.005 0.000 0.218 176 D C 0.988 177.281 176.300 -0.013 0.000 1.004 176 D CA 0.534 54.534 54.000 0.000 0.000 0.880 176 D CB -0.003 40.805 40.800 0.014 0.000 0.911 176 D HN 0.172 nan 8.370 nan 0.000 0.528 177 K N 0.050 120.436 120.400 -0.024 0.000 2.355 177 K HA 0.160 4.483 4.320 0.005 0.000 0.198 177 K C 1.675 178.191 176.600 -0.139 0.000 1.039 177 K CA -0.244 55.998 56.287 -0.075 0.000 1.075 177 K CB 0.753 33.209 32.500 -0.075 0.000 0.870 177 K HN -0.005 nan 8.250 nan 0.000 0.540 178 K N 1.085 121.414 120.400 -0.118 0.000 2.147 178 K HA -0.174 4.149 4.320 0.005 0.000 0.205 178 K C 1.712 178.230 176.600 -0.137 0.000 1.049 178 K CA 1.271 57.465 56.287 -0.156 0.000 0.936 178 K CB 0.140 32.566 32.500 -0.124 0.000 0.722 178 K HN 0.003 nan 8.250 nan 0.000 0.446 179 E N 1.265 121.408 120.200 -0.095 0.000 2.051 179 E HA -0.046 4.307 4.350 0.005 0.000 0.189 179 E C 1.724 178.283 176.600 -0.068 0.000 0.979 179 E CA 0.607 56.963 56.400 -0.073 0.000 0.803 179 E CB -0.055 29.614 29.700 -0.051 0.000 0.761 179 E HN 0.213 nan 8.360 nan 0.000 0.451 180 I N -0.108 120.419 120.570 -0.072 0.000 2.252 180 I HA -0.235 3.938 4.170 0.005 0.000 0.245 180 I C 1.859 177.943 176.117 -0.056 0.000 1.102 180 I CA 0.851 62.116 61.300 -0.059 0.000 1.385 180 I CB 0.053 38.013 38.000 -0.067 0.000 1.064 180 I HN 0.149 nan 8.210 nan 0.000 0.414 181 L N 0.569 121.715 121.223 -0.129 0.000 2.046 181 L HA -0.199 4.144 4.340 0.005 0.000 0.208 181 L C 2.803 179.631 176.870 -0.071 0.000 1.077 181 L CA 1.389 56.143 54.840 -0.143 0.000 0.747 181 L CB -0.768 41.095 42.059 -0.326 0.000 0.896 181 L HN 0.297 nan 8.230 nan 0.000 0.432 182 A N -0.858 121.894 122.820 -0.113 0.000 1.877 182 A HA -0.213 4.109 4.320 0.005 0.000 0.216 182 A C 2.500 180.060 177.584 -0.040 0.000 1.186 182 A CA 2.188 54.167 52.037 -0.096 0.000 0.620 182 A CB -0.684 18.253 19.000 -0.105 0.000 0.822 182 A HN 0.366 nan 8.150 nan 0.000 0.443 183 S N -1.335 114.356 115.700 -0.014 0.000 2.368 183 S HA -0.114 4.359 4.470 0.005 0.000 0.225 183 S C 1.654 176.273 174.600 0.030 0.000 1.030 183 S CA 1.423 59.625 58.200 0.004 0.000 0.999 183 S CB -0.489 62.717 63.200 0.010 0.000 0.844 183 S HN 0.606 nan 8.310 nan 0.000 0.459 184 F N 2.196 122.102 119.950 -0.073 0.000 2.075 184 F HA -0.087 4.443 4.527 0.005 0.000 0.297 184 F C 1.845 177.617 175.800 -0.046 0.000 1.113 184 F CA 1.285 59.245 58.000 -0.066 0.000 1.218 184 F CB -0.422 38.531 39.000 -0.079 0.000 0.984 184 F HN 0.113 nan 8.300 nan 0.000 0.472 185 I N -0.752 119.811 120.570 -0.010 0.000 2.226 185 I HA -0.314 3.859 4.170 0.005 0.000 0.245 185 I C 2.550 178.607 176.117 -0.100 0.000 1.100 185 I CA 1.368 62.621 61.300 -0.079 0.000 1.374 185 I CB -0.762 37.234 38.000 -0.007 0.000 1.057 185 I HN 0.079 nan 8.210 nan 0.000 0.413 186 S N 0.622 116.278 115.700 -0.073 0.000 2.359 186 S HA -0.151 4.322 4.470 0.005 0.000 0.224 186 S C 2.129 176.715 174.600 -0.023 0.000 1.035 186 S CA 1.556 59.737 58.200 -0.032 0.000 1.018 186 S CB -0.687 62.493 63.200 -0.032 0.000 0.876 186 S HN 0.652 nan 8.310 nan 0.000 0.448 187 G N 1.210 109.943 108.800 -0.111 0.000 2.418 187 G HA2 -0.160 3.803 3.960 0.005 0.000 0.217 187 G HA3 -0.160 3.803 3.960 0.005 0.000 0.217 187 G C 1.385 176.183 174.900 -0.171 0.000 1.158 187 G CA 0.828 45.848 45.100 -0.133 0.000 0.771 187 G HN 0.425 nan 8.290 nan 0.000 0.545 188 L N -0.497 120.508 121.223 -0.363 0.000 2.083 188 L HA 0.118 4.461 4.340 0.005 0.000 0.209 188 L C 2.420 179.280 176.870 -0.017 0.000 1.083 188 L CA 1.519 56.176 54.840 -0.305 0.000 0.752 188 L CB -0.508 41.256 42.059 -0.492 0.000 0.899 188 L HN 0.228 nan 8.230 nan 0.000 0.433 189 F N -0.035 119.841 119.950 -0.125 0.000 2.206 189 F HA -0.167 4.363 4.527 0.005 0.000 0.298 189 F C 2.260 178.077 175.800 0.029 0.000 1.090 189 F CA 1.409 59.364 58.000 -0.075 0.000 1.323 189 F CB -0.280 38.646 39.000 -0.123 0.000 1.028 189 F HN 0.207 nan 8.300 nan 0.000 0.492 190 N N 0.088 118.830 118.700 0.070 0.000 2.188 190 N HA -0.210 4.532 4.740 0.005 0.000 0.184 190 N C 1.850 177.356 175.510 -0.007 0.000 1.018 190 N CA 1.458 54.518 53.050 0.017 0.000 0.858 190 N CB -0.914 37.614 38.487 0.070 0.000 0.989 190 N HN 0.411 nan 8.380 nan 0.000 0.426 191 F N 1.184 121.071 119.950 -0.105 0.000 2.075 191 F HA -0.223 4.307 4.527 0.005 0.000 0.297 191 F C 2.455 178.198 175.800 -0.094 0.000 1.113 191 F CA 1.122 59.074 58.000 -0.081 0.000 1.218 191 F CB -0.913 38.021 39.000 -0.111 0.000 0.984 191 F HN 0.028 nan 8.300 nan 0.000 0.472 192 Y N 1.253 121.287 120.300 -0.442 0.000 2.102 192 Y HA -0.346 4.207 4.550 0.005 0.000 0.280 192 Y C 2.583 178.250 175.900 -0.389 0.000 1.178 192 Y CA 2.578 60.355 58.100 -0.537 0.000 1.146 192 Y CB -0.816 37.369 38.460 -0.458 0.000 0.968 192 Y HN 0.422 nan 8.280 nan 0.000 0.504 193 E N -0.606 119.383 120.200 -0.351 0.000 2.072 193 E HA -0.209 4.144 4.350 0.005 0.000 0.190 193 E C 1.822 178.184 176.600 -0.397 0.000 0.982 193 E CA 1.252 57.389 56.400 -0.439 0.000 0.803 193 E CB -0.311 29.122 29.700 -0.446 0.000 0.755 193 E HN 0.598 nan 8.360 nan 0.000 0.453 194 D N -0.273 119.972 120.400 -0.258 0.000 2.117 194 D HA -0.135 4.508 4.640 0.005 0.000 0.197 194 D C 1.303 177.533 176.300 -0.116 0.000 0.987 194 D CA 0.848 54.748 54.000 -0.168 0.000 0.829 194 D CB 0.128 40.866 40.800 -0.104 0.000 0.961 194 D HN 0.167 nan 8.370 nan 0.000 0.460 195 L N -0.457 120.687 121.223 -0.131 0.000 2.653 195 L HA 0.190 4.533 4.340 0.005 0.000 0.231 195 L C -0.309 176.696 176.870 0.224 0.000 1.153 195 L CA 0.069 54.937 54.840 0.047 0.000 0.933 195 L CB -0.675 41.423 42.059 0.065 0.000 1.175 195 L HN 0.104 nan 8.230 nan 0.000 0.473 196 Y N -2.448 117.774 120.300 -0.130 0.000 3.389 196 Y HA -0.307 4.246 4.550 0.005 0.000 0.213 196 Y C 0.565 176.348 175.900 -0.193 0.000 1.272 196 Y CA -0.099 57.916 58.100 -0.142 0.000 1.444 196 Y CB -2.698 35.716 38.460 -0.077 0.000 1.445 196 Y HN -0.009 nan 8.280 nan 0.000 0.583 197 F N -0.009 119.672 119.950 -0.448 0.000 2.444 197 F HA 0.263 4.793 4.527 0.005 0.000 0.331 197 F C 1.652 177.096 175.800 -0.593 0.000 1.167 197 F CA 1.142 58.843 58.000 -0.500 0.000 1.262 197 F CB 0.958 39.580 39.000 -0.629 0.000 1.196 197 F HN 0.201 nan 8.300 nan 0.000 0.583 198 T N -1.849 112.726 114.554 0.034 0.000 3.016 198 T HA 0.193 4.545 4.350 0.005 0.000 0.271 198 T C -0.735 174.293 174.700 0.546 0.000 0.968 198 T CA -0.150 62.081 62.100 0.218 0.000 0.891 198 T CB -0.326 68.650 68.868 0.180 0.000 1.149 198 T HN 0.474 nan 8.240 nan 0.000 0.524 199 Y N 0.466 121.024 120.300 0.431 0.000 2.390 199 Y HA 0.619 5.172 4.550 0.005 0.000 0.324 199 Y C -2.469 173.705 175.900 0.458 0.000 1.151 199 Y CA -1.754 56.614 58.100 0.447 0.000 1.053 199 Y CB 1.833 40.462 38.460 0.282 0.000 1.277 199 Y HN 0.194 nan 8.280 nan 0.000 0.432 200 L N 6.145 127.240 121.223 -0.213 0.000 2.596 200 L HA 0.505 4.848 4.340 0.005 0.000 0.265 200 L C -1.666 174.989 176.870 -0.359 0.000 0.962 200 L CA -0.267 54.487 54.840 -0.143 0.000 0.891 200 L CB 1.776 43.831 42.059 -0.006 0.000 1.248 200 L HN 0.742 nan 8.230 nan 0.000 0.410 201 E N 5.218 125.228 120.200 -0.316 0.000 2.210 201 E HA 0.605 4.958 4.350 0.005 0.000 0.266 201 E C -1.469 175.047 176.600 -0.139 0.000 0.883 201 E CA -0.627 55.614 56.400 -0.264 0.000 0.761 201 E CB 1.610 31.221 29.700 -0.148 0.000 1.156 201 E HN 0.659 nan 8.360 nan 0.000 0.412 202 I N 4.169 124.619 120.570 -0.200 0.000 2.439 202 I HA 0.331 4.504 4.170 0.005 0.000 0.285 202 I C -0.794 175.235 176.117 -0.146 0.000 1.021 202 I CA -0.745 60.489 61.300 -0.109 0.000 1.091 202 I CB 1.564 39.545 38.000 -0.033 0.000 1.242 202 I HN 0.375 nan 8.210 nan 0.000 0.439 203 N N 8.560 127.239 118.700 -0.035 0.000 2.699 203 N HA 0.353 5.095 4.740 0.005 0.000 0.271 203 N C -3.045 172.507 175.510 0.069 0.000 1.216 203 N CA -1.133 51.952 53.050 0.058 0.000 0.844 203 N CB 2.340 40.950 38.487 0.206 0.000 1.462 203 N HN 0.148 nan 8.380 nan 0.000 0.555 204 P HA 0.297 nan 4.420 nan 0.000 0.286 204 P C -0.891 176.405 177.300 -0.007 0.000 1.261 204 P CA -0.740 62.376 63.100 0.025 0.000 0.821 204 P CB 1.633 33.327 31.700 -0.009 0.000 1.013 205 L N 3.764 124.999 121.223 0.020 0.000 2.265 205 L HA 0.330 4.673 4.340 0.005 0.000 0.288 205 L C -0.805 176.101 176.870 0.060 0.000 1.058 205 L CA -0.340 54.497 54.840 -0.006 0.000 0.809 205 L CB 0.766 42.820 42.059 -0.010 0.000 1.179 205 L HN 0.067 nan 8.230 nan 0.000 0.429 206 V N 5.942 125.844 119.914 -0.019 0.000 2.459 206 V HA 0.536 4.659 4.120 0.005 0.000 0.295 206 V C -0.467 175.684 176.094 0.094 0.000 1.029 206 V CA -0.628 61.664 62.300 -0.013 0.000 0.874 206 V CB 1.864 33.492 31.823 -0.326 0.000 0.985 206 V HN 0.527 nan 8.190 nan 0.000 0.438 207 V N 4.323 124.355 119.914 0.197 0.000 2.443 207 V HA 0.601 4.724 4.120 0.005 0.000 0.293 207 V C 0.260 176.457 176.094 0.171 0.000 1.021 207 V CA -0.342 62.051 62.300 0.156 0.000 0.848 207 V CB 1.792 33.657 31.823 0.071 0.000 0.998 207 V HN 1.042 nan 8.190 nan 0.000 0.424 208 T N 0.874 115.523 114.554 0.159 0.000 2.841 208 T HA 0.409 4.762 4.350 0.005 0.000 0.276 208 T C 1.127 175.885 174.700 0.097 0.000 1.003 208 T CA -0.373 61.799 62.100 0.120 0.000 0.995 208 T CB 1.526 70.455 68.868 0.101 0.000 1.260 208 T HN 0.662 nan 8.240 nan 0.000 0.581 209 K N 0.055 120.498 120.400 0.072 0.000 2.218 209 K HA -0.180 4.143 4.320 0.005 0.000 0.205 209 K C 0.887 177.516 176.600 0.047 0.000 1.046 209 K CA 1.863 58.180 56.287 0.050 0.000 0.933 209 K CB -0.382 32.142 32.500 0.040 0.000 0.728 209 K HN 0.488 nan 8.250 nan 0.000 0.454 210 D N 0.706 121.154 120.400 0.080 0.000 2.333 210 D HA 0.102 4.745 4.640 0.005 0.000 0.208 210 D C 1.026 177.328 176.300 0.004 0.000 0.984 210 D CA 1.137 55.175 54.000 0.064 0.000 0.873 210 D CB 0.884 41.758 40.800 0.125 0.000 0.935 210 D HN 0.517 nan 8.370 nan 0.000 0.521 211 G N -0.271 108.540 108.800 0.018 0.000 2.270 211 G HA2 -0.073 3.890 3.960 0.005 0.000 0.268 211 G HA3 -0.073 3.890 3.960 0.005 0.000 0.268 211 G C -1.302 173.536 174.900 -0.104 0.000 1.312 211 G CA -0.586 44.463 45.100 -0.085 0.000 1.050 211 G HN -0.006 nan 8.290 nan 0.000 0.474 212 V N 0.834 120.603 119.914 -0.242 0.000 2.439 212 V HA 0.638 4.761 4.120 0.005 0.000 0.282 212 V C -0.857 175.015 176.094 -0.370 0.000 1.039 212 V CA -0.353 61.787 62.300 -0.267 0.000 0.913 212 V CB 0.892 32.480 31.823 -0.392 0.000 0.983 212 V HN 0.576 nan 8.190 nan 0.000 0.460 213 Y N 2.648 122.826 120.300 -0.203 0.000 2.341 213 Y HA 0.509 5.062 4.550 0.005 0.000 0.338 213 Y C 0.073 175.880 175.900 -0.154 0.000 0.965 213 Y CA -0.975 57.034 58.100 -0.152 0.000 1.108 213 Y CB 1.999 40.361 38.460 -0.163 0.000 1.180 213 Y HN 0.342 nan 8.280 nan 0.000 0.458 214 V N 5.789 125.735 119.914 0.053 0.000 2.322 214 V HA 0.040 4.163 4.120 0.005 0.000 0.258 214 V C 0.632 176.755 176.094 0.048 0.000 1.074 214 V CA -0.053 62.259 62.300 0.019 0.000 0.909 214 V CB 0.337 32.161 31.823 0.003 0.000 1.090 214 V HN 0.778 nan 8.190 nan 0.000 0.486 215 L N 2.347 123.577 121.223 0.013 0.000 2.209 215 L HA 0.275 4.618 4.340 0.005 0.000 0.207 215 L C 0.926 177.811 176.870 0.025 0.000 1.094 215 L CA 1.499 56.346 54.840 0.012 0.000 0.790 215 L CB 0.113 42.145 42.059 -0.046 0.000 0.932 215 L HN 0.677 nan 8.230 nan 0.000 0.447 216 D N -0.767 119.642 120.400 0.015 0.000 2.966 216 D HA 0.314 4.957 4.640 0.005 0.000 0.222 216 D C -1.720 174.589 176.300 0.014 0.000 1.292 216 D CA -0.331 53.682 54.000 0.023 0.000 0.907 216 D CB 1.836 42.658 40.800 0.036 0.000 1.621 216 D HN -0.111 nan 8.370 nan 0.000 0.557 217 L N 2.555 123.788 121.223 0.017 0.000 2.431 217 L HA 0.842 5.184 4.340 0.005 0.000 0.266 217 L C -1.593 175.317 176.870 0.066 0.000 0.978 217 L CA -0.304 54.549 54.840 0.021 0.000 0.822 217 L CB 1.726 43.777 42.059 -0.013 0.000 1.310 217 L HN 0.519 nan 8.230 nan 0.000 0.409 218 A N 3.785 126.673 122.820 0.112 0.000 2.435 218 A HA 1.029 5.352 4.320 0.005 0.000 0.304 218 A C -1.230 176.525 177.584 0.286 0.000 1.064 218 A CA 0.039 52.196 52.037 0.200 0.000 0.727 218 A CB 1.924 21.079 19.000 0.258 0.000 1.284 218 A HN 1.202 nan 8.150 nan 0.000 0.415 219 A N 1.297 124.333 122.820 0.360 0.000 2.605 219 A HA 0.742 5.064 4.320 0.005 0.000 0.294 219 A C -1.215 176.592 177.584 0.372 0.000 1.062 219 A CA -0.678 51.634 52.037 0.458 0.000 0.682 219 A CB 1.234 20.542 19.000 0.514 0.000 1.278 219 A HN 0.727 nan 8.150 nan 0.000 0.410 220 K N 0.293 120.926 120.400 0.388 0.000 2.426 220 K HA 0.730 5.053 4.320 0.005 0.000 0.251 220 K C -0.736 175.855 176.600 -0.016 0.000 0.941 220 K CA -0.839 55.538 56.287 0.149 0.000 0.808 220 K CB 2.633 35.217 32.500 0.140 0.000 1.265 220 K HN 1.030 nan 8.250 nan 0.000 0.432 221 V N -2.144 117.639 119.914 -0.218 0.000 2.960 221 V HA 0.442 4.565 4.120 0.005 0.000 0.315 221 V C -0.684 175.314 176.094 -0.159 0.000 1.087 221 V CA -0.880 61.212 62.300 -0.348 0.000 0.982 221 V CB 1.909 33.318 31.823 -0.690 0.000 1.039 221 V HN 0.725 nan 8.190 nan 0.000 0.437 222 D N 2.150 122.547 120.400 -0.004 0.000 2.402 222 D HA 0.449 5.091 4.640 0.005 0.000 0.235 222 D C 1.147 177.522 176.300 0.125 0.000 1.226 222 D CA 0.506 54.541 54.000 0.059 0.000 0.918 222 D CB 1.256 42.145 40.800 0.148 0.000 1.043 222 D HN 0.896 nan 8.370 nan 0.000 0.506 223 A N 2.980 125.754 122.820 -0.077 0.000 2.076 223 A HA -0.191 4.132 4.320 0.005 0.000 0.220 223 A C 2.048 179.720 177.584 0.145 0.000 1.160 223 A CA 1.991 53.987 52.037 -0.068 0.000 0.653 223 A CB -0.724 17.961 19.000 -0.526 0.000 0.801 223 A HN 0.638 nan 8.150 nan 0.000 0.455 224 T N -2.867 111.740 114.554 0.088 0.000 3.051 224 T HA 0.217 4.570 4.350 0.005 0.000 0.269 224 T C 1.429 176.198 174.700 0.114 0.000 1.127 224 T CA 1.070 63.234 62.100 0.107 0.000 1.107 224 T CB -0.321 68.596 68.868 0.083 0.000 0.898 224 T HN 0.577 nan 8.240 nan 0.000 0.517 225 A N 2.288 125.127 122.820 0.032 0.000 2.276 225 A HA 0.144 4.467 4.320 0.005 0.000 0.212 225 A C 1.833 179.039 177.584 -0.629 0.000 1.230 225 A CA 0.720 52.510 52.037 -0.411 0.000 0.844 225 A CB -0.611 18.004 19.000 -0.642 0.000 0.860 225 A HN 0.708 nan 8.150 nan 0.000 0.486 226 D N 0.303 120.612 120.400 -0.152 0.000 2.133 226 D HA -0.352 4.291 4.640 0.005 0.000 0.192 226 D C 1.532 177.661 176.300 -0.285 0.000 1.001 226 D CA 2.055 55.973 54.000 -0.138 0.000 0.844 226 D CB -1.136 39.798 40.800 0.223 0.000 0.944 226 D HN 0.750 nan 8.370 nan 0.000 0.447 227 Y N 0.029 120.194 120.300 -0.226 0.000 2.483 227 Y HA 0.087 4.640 4.550 0.005 0.000 0.291 227 Y C 2.015 177.747 175.900 -0.280 0.000 1.143 227 Y CA 0.467 58.446 58.100 -0.202 0.000 1.289 227 Y CB -0.625 37.750 38.460 -0.142 0.000 0.983 227 Y HN 0.077 nan 8.280 nan 0.000 0.556 228 I N -1.143 118.797 120.570 -1.050 0.000 2.628 228 I HA -0.095 4.077 4.170 0.005 0.000 0.255 228 I C 1.398 177.073 176.117 -0.737 0.000 1.119 228 I CA 0.589 61.339 61.300 -0.916 0.000 1.448 228 I CB -0.160 37.148 38.000 -1.153 0.000 1.133 228 I HN 0.246 nan 8.210 nan 0.000 0.438 229 C N 0.322 119.025 119.300 -0.996 0.000 2.926 229 C HA 0.093 4.556 4.460 0.005 0.000 0.272 229 C C 2.469 176.936 174.990 -0.871 0.000 1.249 229 C CA -0.530 57.799 59.018 -1.149 0.000 1.691 229 C CB -0.590 25.872 27.740 -2.130 0.000 1.983 229 C HN 0.382 nan 8.230 nan 0.000 0.615 230 K N 1.526 121.599 120.400 -0.545 0.000 2.127 230 K HA -0.207 4.116 4.320 0.005 0.000 0.208 230 K C 1.936 178.488 176.600 -0.081 0.000 1.047 230 K CA 1.513 57.697 56.287 -0.171 0.000 0.927 230 K CB -0.269 32.183 32.500 -0.080 0.000 0.716 230 K HN 0.365 nan 8.250 nan 0.000 0.450 231 V N 1.057 120.887 119.914 -0.139 0.000 2.594 231 V HA -0.223 3.900 4.120 0.005 0.000 0.253 231 V C 1.792 177.886 176.094 0.001 0.000 1.069 231 V CA 1.825 64.092 62.300 -0.054 0.000 1.082 231 V CB -0.187 31.592 31.823 -0.075 0.000 0.680 231 V HN 0.352 nan 8.190 nan 0.000 0.469 232 K N -1.963 118.373 120.400 -0.107 0.000 2.244 232 K HA -0.022 4.300 4.320 0.005 0.000 0.200 232 K C 1.903 178.673 176.600 0.283 0.000 1.052 232 K CA 0.830 57.084 56.287 -0.054 0.000 0.980 232 K CB -0.152 31.969 32.500 -0.633 0.000 0.838 232 K HN 0.447 nan 8.250 nan 0.000 0.481 233 W N 1.611 122.915 121.300 0.007 0.000 2.388 233 W HA 0.006 4.669 4.660 0.005 0.000 0.294 233 W C 1.448 178.006 176.519 0.065 0.000 1.212 233 W CA 1.429 58.797 57.345 0.038 0.000 1.271 233 W CB -1.090 28.352 29.460 -0.031 0.000 1.126 233 W HN 0.337 nan 8.180 nan 0.000 0.535 234 G N 0.668 109.641 108.800 0.288 0.000 2.552 234 G HA2 -0.300 3.662 3.960 0.005 0.000 0.265 234 G HA3 -0.300 3.662 3.960 0.005 0.000 0.265 234 G C -0.204 174.782 174.900 0.143 0.000 1.234 234 G CA 0.315 45.525 45.100 0.183 0.000 0.944 234 G HN 0.073 nan 8.290 nan 0.000 0.568 235 D N 1.039 121.488 120.400 0.082 0.000 2.934 235 D HA 0.294 4.937 4.640 0.005 0.000 0.237 235 D C 0.962 177.227 176.300 -0.058 0.000 1.158 235 D CA -0.050 53.967 54.000 0.028 0.000 0.971 235 D CB -0.305 40.509 40.800 0.024 0.000 1.123 235 D HN 0.552 nan 8.370 nan 0.000 0.467 236 I N 0.841 121.342 120.570 -0.115 0.000 2.775 236 I HA -0.097 4.076 4.170 0.005 0.000 0.290 236 I C 0.341 176.095 176.117 -0.605 0.000 1.203 236 I CA 0.312 61.398 61.300 -0.357 0.000 1.433 236 I CB 0.565 38.258 38.000 -0.513 0.000 1.354 236 I HN 0.004 nan 8.210 nan 0.000 0.579 237 E N 6.749 126.617 120.200 -0.553 0.000 2.179 237 E HA 0.334 4.687 4.350 0.005 0.000 0.275 237 E C -1.521 174.725 176.600 -0.589 0.000 0.945 237 E CA -0.556 55.555 56.400 -0.482 0.000 0.792 237 E CB 1.509 31.092 29.700 -0.195 0.000 1.125 237 E HN 0.352 nan 8.360 nan 0.000 0.397 238 F N 3.188 123.106 119.950 -0.053 0.000 2.311 238 F HA 0.321 4.850 4.527 0.005 0.000 0.371 238 F C -1.978 173.809 175.800 -0.023 0.000 1.083 238 F CA -2.530 55.434 58.000 -0.059 0.000 1.113 238 F CB 0.500 39.460 39.000 -0.067 0.000 1.349 238 F HN 0.202 nan 8.300 nan 0.000 0.470 239 P HA 0.260 nan 4.420 nan 0.000 0.274 239 P C -2.398 174.959 177.300 0.095 0.000 1.231 239 P CA -1.118 62.035 63.100 0.089 0.000 0.790 239 P CB 0.126 31.865 31.700 0.065 0.000 0.951 240 P HA 0.306 nan 4.420 nan 0.000 0.274 240 P C -2.535 174.810 177.300 0.075 0.000 1.256 240 P CA -1.427 61.713 63.100 0.067 0.000 0.795 240 P CB -0.828 30.902 31.700 0.050 0.000 1.038 241 P HA 0.092 nan 4.420 nan 0.000 0.270 241 P C -0.237 177.135 177.300 0.119 0.000 1.223 241 P CA -0.122 63.030 63.100 0.087 0.000 0.785 241 P CB 0.043 31.779 31.700 0.059 0.000 0.923 242 F N 1.790 121.742 119.950 0.003 0.000 2.608 242 F HA 0.385 4.915 4.527 0.005 0.000 0.380 242 F C 0.912 176.707 175.800 -0.008 0.000 1.083 242 F CA 1.673 59.671 58.000 -0.003 0.000 1.266 242 F CB -0.481 38.514 39.000 -0.009 0.000 1.076 242 F HN 0.538 nan 8.300 nan 0.000 0.574 243 G N 5.739 114.157 108.800 -0.636 0.000 2.399 243 G HA2 0.239 4.202 3.960 0.005 0.000 0.256 243 G HA3 0.239 4.202 3.960 0.005 0.000 0.256 243 G C -1.251 173.413 174.900 -0.393 0.000 1.236 243 G CA -0.674 44.107 45.100 -0.531 0.000 0.914 243 G HN 0.891 nan 8.290 nan 0.000 0.482 244 R N 0.556 120.903 120.500 -0.255 0.000 2.738 244 R HA 0.493 4.836 4.340 0.005 0.000 0.268 244 R C -0.231 175.987 176.300 -0.136 0.000 1.062 244 R CA -0.253 55.734 56.100 -0.188 0.000 1.158 244 R CB 0.566 30.756 30.300 -0.183 0.000 1.046 244 R HN 0.424 nan 8.270 nan 0.000 0.493 245 E N 0.488 120.633 120.200 -0.092 0.000 2.408 245 E HA 0.135 4.488 4.350 0.005 0.000 0.259 245 E C -0.079 176.401 176.600 -0.200 0.000 1.110 245 E CA -0.035 56.314 56.400 -0.085 0.000 0.929 245 E CB 0.686 30.366 29.700 -0.034 0.000 0.971 245 E HN 0.708 nan 8.360 nan 0.000 0.438 246 A N 2.299 125.046 122.820 -0.121 0.000 2.445 246 A HA 0.198 4.520 4.320 0.005 0.000 0.242 246 A C -0.716 176.789 177.584 -0.133 0.000 1.075 246 A CA -0.116 51.855 52.037 -0.109 0.000 0.777 246 A CB -0.065 18.930 19.000 -0.008 0.000 1.013 246 A HN 0.441 nan 8.150 nan 0.000 0.493 247 Y N 2.102 122.417 120.300 0.026 0.000 2.326 247 Y HA 0.267 4.820 4.550 0.005 0.000 0.333 247 Y C -1.264 174.654 175.900 0.030 0.000 1.240 247 Y CA -1.301 56.815 58.100 0.027 0.000 1.365 247 Y CB 0.211 38.686 38.460 0.025 0.000 1.289 247 Y HN 0.533 nan 8.280 nan 0.000 0.548 248 P HA -0.175 nan 4.420 nan 0.000 0.216 248 P C 0.763 178.139 177.300 0.126 0.000 1.150 248 P CA 1.716 64.889 63.100 0.122 0.000 0.843 248 P CB 0.354 32.103 31.700 0.082 0.000 0.787 249 E N -0.369 119.900 120.200 0.114 0.000 2.150 249 E HA -0.164 4.189 4.350 0.005 0.000 0.193 249 E C 1.898 178.572 176.600 0.124 0.000 0.985 249 E CA 1.019 57.473 56.400 0.089 0.000 0.814 249 E CB -0.648 29.052 29.700 0.001 0.000 0.752 249 E HN 0.429 nan 8.360 nan 0.000 0.466 250 E N 0.350 120.630 120.200 0.133 0.000 2.072 250 E HA -0.145 4.207 4.350 0.005 0.000 0.191 250 E C 2.043 178.696 176.600 0.088 0.000 0.985 250 E CA 0.963 57.423 56.400 0.099 0.000 0.801 250 E CB -0.143 29.628 29.700 0.118 0.000 0.750 250 E HN 0.290 nan 8.360 nan 0.000 0.452 251 A N 0.752 123.637 122.820 0.108 0.000 1.898 251 A HA -0.206 4.117 4.320 0.005 0.000 0.216 251 A C 2.032 179.682 177.584 0.110 0.000 1.181 251 A CA 1.267 53.360 52.037 0.095 0.000 0.620 251 A CB -0.717 18.339 19.000 0.094 0.000 0.819 251 A HN 0.405 nan 8.150 nan 0.000 0.442 252 Y N 0.774 121.085 120.300 0.017 0.000 2.145 252 Y HA -0.208 4.344 4.550 0.005 0.000 0.286 252 Y C 1.993 177.899 175.900 0.011 0.000 1.145 252 Y CA 1.684 59.789 58.100 0.009 0.000 1.148 252 Y CB -0.121 38.332 38.460 -0.012 0.000 0.981 252 Y HN 0.239 nan 8.280 nan 0.000 0.507 253 I N 0.479 121.018 120.570 -0.051 0.000 2.315 253 I HA -0.257 3.916 4.170 0.005 0.000 0.248 253 I C 2.659 178.736 176.117 -0.066 0.000 1.117 253 I CA 1.437 62.668 61.300 -0.115 0.000 1.404 253 I CB -1.963 36.015 38.000 -0.035 0.000 1.071 253 I HN 0.379 nan 8.210 nan 0.000 0.419 254 A N 0.570 123.380 122.820 -0.016 0.000 1.933 254 A HA -0.280 4.043 4.320 0.005 0.000 0.218 254 A C 2.122 179.697 177.584 -0.016 0.000 1.175 254 A CA 2.221 54.262 52.037 0.006 0.000 0.628 254 A CB -0.791 18.227 19.000 0.031 0.000 0.814 254 A HN 0.414 nan 8.150 nan 0.000 0.444 255 D N -0.484 119.887 120.400 -0.049 0.000 2.144 255 D HA -0.087 4.556 4.640 0.005 0.000 0.200 255 D C 1.851 178.090 176.300 -0.102 0.000 0.978 255 D CA 0.852 54.818 54.000 -0.056 0.000 0.833 255 D CB -0.151 40.622 40.800 -0.044 0.000 0.961 255 D HN 0.398 nan 8.370 nan 0.000 0.470 256 L N 0.123 121.221 121.223 -0.208 0.000 2.012 256 L HA -0.190 4.153 4.340 0.005 0.000 0.210 256 L C 2.127 178.967 176.870 -0.050 0.000 1.073 256 L CA 1.638 56.373 54.840 -0.174 0.000 0.748 256 L CB -0.480 41.434 42.059 -0.241 0.000 0.891 256 L HN 0.148 nan 8.230 nan 0.000 0.431 257 D N -0.133 120.256 120.400 -0.019 0.000 2.104 257 D HA -0.196 4.447 4.640 0.005 0.000 0.194 257 D C 2.113 178.426 176.300 0.021 0.000 0.994 257 D CA 1.522 55.535 54.000 0.022 0.000 0.830 257 D CB 0.091 40.913 40.800 0.037 0.000 0.959 257 D HN 0.269 nan 8.370 nan 0.000 0.452 258 A N 0.192 123.022 122.820 0.018 0.000 1.978 258 A HA -0.174 4.149 4.320 0.005 0.000 0.220 258 A C 1.875 179.474 177.584 0.025 0.000 1.170 258 A CA 1.324 53.378 52.037 0.030 0.000 0.636 258 A CB -0.434 18.587 19.000 0.035 0.000 0.810 258 A HN 0.250 nan 8.150 nan 0.000 0.448 259 K N -0.283 120.125 120.400 0.014 0.000 2.551 259 K HA 0.231 4.553 4.320 0.005 0.000 0.204 259 K C -0.075 176.536 176.600 0.019 0.000 1.033 259 K CA 0.366 56.662 56.287 0.015 0.000 1.187 259 K CB -0.130 32.375 32.500 0.008 0.000 0.900 259 K HN 0.330 nan 8.250 nan 0.000 0.499 260 S N -2.530 113.183 115.700 0.022 0.000 2.611 260 S HA 0.277 4.750 4.470 0.005 0.000 0.270 260 S C 0.490 175.104 174.600 0.024 0.000 1.131 260 S CA -0.424 57.789 58.200 0.023 0.000 0.826 260 S CB 0.766 63.983 63.200 0.029 0.000 1.095 260 S HN 0.168 nan 8.310 nan 0.000 0.461 261 G N 0.902 109.714 108.800 0.020 0.000 2.534 261 G HA2 0.385 4.348 3.960 0.005 0.000 0.217 261 G HA3 0.385 4.348 3.960 0.005 0.000 0.217 261 G C 0.700 175.620 174.900 0.033 0.000 1.128 261 G CA 0.641 45.752 45.100 0.018 0.000 0.784 261 G HN 1.174 nan 8.290 nan 0.000 0.542 262 A N 0.000 122.846 122.820 0.043 0.000 2.386 262 A HA 0.561 4.884 4.320 0.005 0.000 0.248 262 A C 0.516 178.128 177.584 0.046 0.000 1.082 262 A CA 0.058 52.128 52.037 0.054 0.000 0.789 262 A CB 0.549 19.587 19.000 0.063 0.000 1.025 262 A HN 0.204 nan 8.150 nan 0.000 0.490 263 S N 0.780 116.505 115.700 0.041 0.000 2.438 263 S HA 0.598 5.071 4.470 0.005 0.000 0.293 263 S C -0.752 173.875 174.600 0.045 0.000 1.141 263 S CA -0.469 57.754 58.200 0.038 0.000 1.080 263 S CB -0.474 62.741 63.200 0.025 0.000 0.978 263 S HN 0.493 nan 8.310 nan 0.000 0.479 264 L N 5.976 127.245 121.223 0.077 0.000 2.415 264 L HA 0.565 4.908 4.340 0.005 0.000 0.268 264 L C -0.525 176.469 176.870 0.207 0.000 0.984 264 L CA -0.491 54.434 54.840 0.141 0.000 0.853 264 L CB 1.528 43.694 42.059 0.178 0.000 1.215 264 L HN 0.464 nan 8.230 nan 0.000 0.419 265 K N 4.120 124.677 120.400 0.262 0.000 2.427 265 K HA 0.784 5.107 4.320 0.005 0.000 0.252 265 K C -1.598 175.140 176.600 0.230 0.000 0.931 265 K CA -0.940 55.462 56.287 0.191 0.000 0.793 265 K CB 3.339 35.909 32.500 0.116 0.000 1.211 265 K HN 0.216 nan 8.250 nan 0.000 0.426 266 L N 1.043 122.312 121.223 0.077 0.000 2.505 266 L HA 0.434 4.776 4.340 0.005 0.000 0.266 266 L C -1.616 175.176 176.870 -0.130 0.000 0.954 266 L CA 0.135 54.966 54.840 -0.016 0.000 0.852 266 L CB 2.465 44.487 42.059 -0.062 0.000 1.282 266 L HN 0.618 nan 8.230 nan 0.000 0.403 267 T N 5.776 120.139 114.554 -0.317 0.000 2.879 267 T HA 0.548 4.900 4.350 0.005 0.000 0.290 267 T C -0.569 173.960 174.700 -0.285 0.000 0.993 267 T CA -0.407 61.469 62.100 -0.373 0.000 0.975 267 T CB 1.227 69.633 68.868 -0.771 0.000 0.981 267 T HN 0.440 nan 8.240 nan 0.000 0.439 268 L N 4.490 125.669 121.223 -0.072 0.000 2.281 268 L HA 0.390 4.733 4.340 0.005 0.000 0.285 268 L C 1.062 177.932 176.870 -0.001 0.000 1.074 268 L CA -0.474 54.327 54.840 -0.066 0.000 0.817 268 L CB 0.797 42.811 42.059 -0.074 0.000 1.168 268 L HN 0.610 nan 8.230 nan 0.000 0.434 269 L N 2.356 123.551 121.223 -0.047 0.000 2.185 269 L HA 0.110 4.453 4.340 0.005 0.000 0.198 269 L C 0.710 177.567 176.870 -0.022 0.000 1.079 269 L CA 0.714 55.564 54.840 0.016 0.000 0.780 269 L CB -0.039 42.039 42.059 0.033 0.000 0.955 269 L HN 0.629 nan 8.230 nan 0.000 0.462 270 N N -0.466 118.163 118.700 -0.118 0.000 2.577 270 N HA 0.213 4.956 4.740 0.005 0.000 0.275 270 N C -2.331 173.081 175.510 -0.163 0.000 1.091 270 N CA -1.927 51.064 53.050 -0.098 0.000 0.843 270 N CB 1.668 40.107 38.487 -0.081 0.000 1.295 270 N HN -0.230 nan 8.380 nan 0.000 0.530 271 P HA -0.001 nan 4.420 nan 0.000 0.228 271 P C 0.295 177.655 177.300 0.099 0.000 1.151 271 P CA 1.113 64.186 63.100 -0.046 0.000 0.770 271 P CB 0.356 31.979 31.700 -0.129 0.000 0.786 272 K N -1.091 119.345 120.400 0.061 0.000 2.374 272 K HA 0.179 4.501 4.320 0.005 0.000 0.196 272 K C 1.248 177.936 176.600 0.147 0.000 1.023 272 K CA -0.161 56.206 56.287 0.133 0.000 1.103 272 K CB 0.115 32.679 32.500 0.106 0.000 0.848 272 K HN 0.086 nan 8.250 nan 0.000 0.528 273 G N 1.784 110.589 108.800 0.009 0.000 2.559 273 G HA2 -0.140 3.823 3.960 0.005 0.000 0.235 273 G HA3 -0.140 3.823 3.960 0.005 0.000 0.235 273 G C 0.599 175.488 174.900 -0.019 0.000 1.266 273 G CA -0.268 44.798 45.100 -0.057 0.000 0.847 273 G HN 0.388 nan 8.290 nan 0.000 0.583 274 R N 0.763 121.214 120.500 -0.082 0.000 2.317 274 R HA 0.204 4.546 4.340 0.005 0.000 0.208 274 R C 0.190 176.502 176.300 0.020 0.000 0.914 274 R CA 0.059 56.113 56.100 -0.078 0.000 1.060 274 R CB 0.092 30.104 30.300 -0.479 0.000 1.015 274 R HN 0.384 nan 8.270 nan 0.000 0.498 275 I N 1.651 122.167 120.570 -0.089 0.000 2.330 275 I HA 0.285 4.458 4.170 0.005 0.000 0.286 275 I C -1.022 175.009 176.117 -0.144 0.000 1.025 275 I CA -0.744 60.525 61.300 -0.053 0.000 1.197 275 I CB 0.711 38.662 38.000 -0.083 0.000 1.358 275 I HN 0.025 nan 8.210 nan 0.000 0.467 276 W N 5.055 126.344 121.300 -0.018 0.000 2.606 276 W HA 0.596 5.258 4.660 0.004 0.000 0.332 276 W C 0.524 177.042 176.519 -0.002 0.000 1.052 276 W CA -0.275 57.061 57.345 -0.015 0.000 1.223 276 W CB 1.995 31.433 29.460 -0.037 0.000 1.383 276 W HN 0.403 nan 8.180 nan 0.000 0.524 280 A N 2.325 124.918 122.820 -0.378 0.000 2.274 280 A HA 0.946 5.269 4.320 0.005 0.000 0.309 280 A C 0.506 177.889 177.584 -0.334 0.000 1.226 280 A CA 0.277 51.881 52.037 -0.722 0.000 0.853 280 A CB 0.817 19.374 19.000 -0.737 0.000 1.146 280 A HN 2.666 nan 8.150 nan 0.000 0.518 281 G N 1.020 109.642 108.800 -0.296 0.000 3.069 281 G HA2 0.322 4.285 3.960 0.005 0.000 0.686 281 G HA3 0.322 4.285 3.960 0.005 0.000 0.686 281 G C 0.665 175.513 174.900 -0.087 0.000 1.161 281 G CA -0.109 44.890 45.100 -0.167 0.000 0.804 281 G HN 1.618 nan 8.290 nan 0.000 0.608 282 G N 0.770 109.533 108.800 -0.061 0.000 2.433 282 G HA2 0.211 4.174 3.960 0.005 0.000 0.216 282 G HA3 0.211 4.174 3.960 0.005 0.000 0.216 282 G C 1.978 176.875 174.900 -0.004 0.000 1.186 282 G CA 2.002 47.091 45.100 -0.018 0.000 0.779 282 G HN 1.896 nan 8.290 nan 0.000 0.543 283 G N 1.095 109.883 108.800 -0.019 0.000 2.418 283 G HA2 0.033 3.996 3.960 0.005 0.000 0.217 283 G HA3 0.033 3.996 3.960 0.005 0.000 0.217 283 G C 2.092 176.989 174.900 -0.004 0.000 1.158 283 G CA 1.648 46.737 45.100 -0.018 0.000 0.771 283 G HN 0.681 nan 8.290 nan 0.000 0.545 284 A N 1.333 124.157 122.820 0.007 0.000 1.908 284 A HA -0.102 4.220 4.320 0.005 0.000 0.218 284 A C 2.772 180.470 177.584 0.191 0.000 1.181 284 A CA 2.893 54.979 52.037 0.081 0.000 0.627 284 A CB -0.902 18.162 19.000 0.106 0.000 0.818 284 A HN 0.851 nan 8.150 nan 0.000 0.445 285 S N -0.528 115.247 115.700 0.126 0.000 2.399 285 S HA -0.108 4.365 4.470 0.005 0.000 0.231 285 S C 1.747 176.425 174.600 0.131 0.000 1.022 285 S CA 1.450 59.740 58.200 0.150 0.000 0.983 285 S CB -0.827 62.440 63.200 0.112 0.000 0.803 285 S HN 0.263 nan 8.310 nan 0.000 0.480 286 V N 1.510 121.464 119.914 0.067 0.000 2.358 286 V HA -0.095 4.028 4.120 0.005 0.000 0.246 286 V C 2.690 178.785 176.094 0.001 0.000 1.047 286 V CA 1.565 63.874 62.300 0.015 0.000 1.035 286 V CB -0.717 31.097 31.823 -0.015 0.000 0.658 286 V HN 0.468 nan 8.190 nan 0.000 0.452 287 V N -1.160 118.747 119.914 -0.012 0.000 2.358 287 V HA -0.260 3.862 4.120 0.005 0.000 0.246 287 V C 2.204 178.228 176.094 -0.116 0.000 1.047 287 V CA 1.980 64.224 62.300 -0.093 0.000 1.035 287 V CB -0.770 30.950 31.823 -0.172 0.000 0.658 287 V HN 0.513 nan 8.190 nan 0.000 0.452 288 Y N 0.872 121.147 120.300 -0.041 0.000 2.207 288 Y HA -0.231 4.321 4.550 0.004 0.000 0.287 288 Y C 2.837 178.714 175.900 -0.038 0.000 1.156 288 Y CA 1.928 60.006 58.100 -0.037 0.000 1.182 288 Y CB -0.545 37.907 38.460 -0.012 0.000 0.979 288 Y HN 0.202 nan 8.280 nan 0.000 0.521 289 S N -0.312 115.455 115.700 0.112 0.000 2.368 289 S HA -0.175 4.298 4.470 0.005 0.000 0.224 289 S C 1.525 176.115 174.600 -0.016 0.000 1.029 289 S CA 1.311 59.532 58.200 0.036 0.000 0.988 289 S CB -0.360 62.841 63.200 0.001 0.000 0.838 289 S HN 0.450 nan 8.310 nan 0.000 0.462 290 D N 1.508 121.887 120.400 -0.034 0.000 2.116 290 D HA -0.092 4.551 4.640 0.005 0.000 0.193 290 D C 2.105 178.372 176.300 -0.054 0.000 0.998 290 D CA 1.525 55.494 54.000 -0.053 0.000 0.836 290 D CB -0.826 39.937 40.800 -0.062 0.000 0.951 290 D HN 0.324 nan 8.370 nan 0.000 0.449 291 T N 0.945 115.461 114.554 -0.065 0.000 2.708 291 T HA -0.084 4.268 4.350 0.005 0.000 0.266 291 T C 2.260 176.921 174.700 -0.065 0.000 1.037 291 T CA 0.624 62.678 62.100 -0.077 0.000 1.146 291 T CB -0.282 68.514 68.868 -0.119 0.000 0.865 291 T HN 0.150 nan 8.240 nan 0.000 0.435 292 I N 0.904 121.448 120.570 -0.043 0.000 2.163 292 I HA -0.234 3.939 4.170 0.005 0.000 0.243 292 I C 2.674 178.758 176.117 -0.056 0.000 1.085 292 I CA 1.023 62.291 61.300 -0.054 0.000 1.347 292 I CB -0.477 37.504 38.000 -0.031 0.000 1.044 292 I HN 0.346 nan 8.210 nan 0.000 0.408 293 C N 0.218 119.490 119.300 -0.045 0.000 2.446 293 C HA -0.182 4.281 4.460 0.005 0.000 0.277 293 C C 2.571 177.541 174.990 -0.033 0.000 1.275 293 C CA 1.029 60.022 59.018 -0.040 0.000 1.727 293 C CB -1.091 26.623 27.740 -0.043 0.000 2.010 293 C HN 0.564 nan 8.230 nan 0.000 0.486 294 D N 0.651 121.029 120.400 -0.037 0.000 2.182 294 D HA -0.113 4.530 4.640 0.005 0.000 0.201 294 D C 1.532 177.824 176.300 -0.013 0.000 0.986 294 D CA 1.027 55.011 54.000 -0.028 0.000 0.847 294 D CB -0.183 40.596 40.800 -0.034 0.000 0.942 294 D HN 0.448 nan 8.370 nan 0.000 0.467 295 L N -1.113 120.093 121.223 -0.028 0.000 2.629 295 L HA 0.310 4.653 4.340 0.005 0.000 0.230 295 L C 1.459 178.351 176.870 0.037 0.000 1.151 295 L CA 0.368 55.204 54.840 -0.006 0.000 0.924 295 L CB -0.086 41.882 42.059 -0.152 0.000 1.137 295 L HN 0.337 nan 8.230 nan 0.000 0.457 296 G N -0.034 108.774 108.800 0.015 0.000 2.157 296 G HA2 -0.244 3.719 3.960 0.005 0.000 0.239 296 G HA3 -0.244 3.719 3.960 0.005 0.000 0.239 296 G C 0.792 175.695 174.900 0.004 0.000 0.982 296 G CA 0.035 45.149 45.100 0.024 0.000 0.650 296 G HN 0.486 nan 8.290 nan 0.000 0.527 297 G N -0.500 108.286 108.800 -0.024 0.000 3.233 297 G HA2 0.339 4.302 3.960 0.005 0.000 0.227 297 G HA3 0.339 4.302 3.960 0.005 0.000 0.227 297 G C 1.474 176.351 174.900 -0.039 0.000 1.175 297 G CA 1.282 46.360 45.100 -0.037 0.000 0.781 297 G HN 1.039 nan 8.290 nan 0.000 0.542 298 V N 0.888 120.783 119.914 -0.031 0.000 2.469 298 V HA -0.176 3.947 4.120 0.005 0.000 0.251 298 V C 2.165 178.238 176.094 -0.034 0.000 1.064 298 V CA 2.043 64.322 62.300 -0.035 0.000 1.066 298 V CB -0.175 31.629 31.823 -0.031 0.000 0.667 298 V HN 0.359 nan 8.190 nan 0.000 0.461 299 N N -0.141 118.546 118.700 -0.023 0.000 2.457 299 N HA -0.024 4.719 4.740 0.005 0.000 0.180 299 N C 1.435 176.931 175.510 -0.023 0.000 1.050 299 N CA 0.724 53.765 53.050 -0.016 0.000 0.906 299 N CB 0.025 38.513 38.487 0.002 0.000 0.968 299 N HN 0.569 nan 8.380 nan 0.000 0.445 300 E N 0.133 120.309 120.200 -0.040 0.000 2.498 300 E HA 0.059 4.412 4.350 0.005 0.000 0.203 300 E C -0.069 176.453 176.600 -0.131 0.000 1.013 300 E CA -0.318 56.044 56.400 -0.064 0.000 0.927 300 E CB 0.236 29.901 29.700 -0.058 0.000 1.012 300 E HN 0.102 nan 8.360 nan 0.000 0.482 301 L N 1.442 122.591 121.223 -0.124 0.000 2.456 301 L HA 0.121 4.464 4.340 0.005 0.000 0.277 301 L C 1.065 177.773 176.870 -0.270 0.000 1.124 301 L CA 0.121 54.861 54.840 -0.168 0.000 0.880 301 L CB 0.766 42.769 42.059 -0.094 0.000 1.192 301 L HN -0.065 nan 8.230 nan 0.000 0.463 302 A N 4.679 127.186 122.820 -0.522 0.000 1.970 302 A HA 0.082 4.404 4.320 0.005 0.000 0.216 302 A C 0.695 177.857 177.584 -0.702 0.000 1.170 302 A CA 1.145 52.663 52.037 -0.866 0.000 0.645 302 A CB -0.409 17.349 19.000 -2.068 0.000 0.816 302 A HN 0.844 nan 8.150 nan 0.000 0.447 303 N N -2.073 116.341 118.700 -0.476 0.000 2.823 303 N HA 0.437 5.180 4.740 0.005 0.000 0.251 303 N C -1.231 174.287 175.510 0.015 0.000 1.392 303 N CA -0.400 52.508 53.050 -0.236 0.000 0.864 303 N CB 0.877 39.236 38.487 -0.213 0.000 1.481 303 N HN 0.337 nan 8.380 nan 0.000 0.508 304 Y N -2.622 117.665 120.300 -0.022 0.000 2.562 304 Y HA 0.886 5.439 4.550 0.005 0.000 0.345 304 Y C 0.045 175.993 175.900 0.080 0.000 1.045 304 Y CA -0.480 57.636 58.100 0.027 0.000 1.028 304 Y CB 1.554 40.022 38.460 0.012 0.000 1.297 304 Y HN 1.023 nan 8.280 nan 0.000 0.463 305 G N 0.985 109.919 108.800 0.222 0.000 2.367 305 G HA2 0.455 4.418 3.960 0.005 0.000 0.272 305 G HA3 0.455 4.418 3.960 0.005 0.000 0.272 305 G C -1.881 173.139 174.900 0.199 0.000 1.271 305 G CA -0.377 44.829 45.100 0.177 0.000 0.893 305 G HN 1.335 nan 8.290 nan 0.000 0.485 306 E N -1.913 118.401 120.200 0.190 0.000 2.403 306 E HA 0.534 4.886 4.350 0.005 0.000 0.280 306 E C -2.001 174.585 176.600 -0.023 0.000 1.101 306 E CA -1.118 55.325 56.400 0.072 0.000 0.856 306 E CB 1.557 31.264 29.700 0.012 0.000 1.303 306 E HN 1.556 nan 8.360 nan 0.000 0.441 307 Y N -0.274 119.860 120.300 -0.276 0.000 2.329 307 Y HA 0.833 5.385 4.550 0.004 0.000 0.328 307 Y C -1.117 174.687 175.900 -0.160 0.000 0.992 307 Y CA -0.628 57.266 58.100 -0.344 0.000 1.151 307 Y CB 1.948 40.040 38.460 -0.612 0.000 1.150 307 Y HN 0.552 nan 8.280 nan 0.000 0.450 308 S N 1.340 116.956 115.700 -0.141 0.000 2.685 308 S HA 0.736 5.209 4.470 0.005 0.000 0.282 308 S C 0.199 174.780 174.600 -0.031 0.000 1.159 308 S CA -0.592 57.516 58.200 -0.153 0.000 0.833 308 S CB 1.514 64.641 63.200 -0.123 0.000 1.151 308 S HN 1.763 nan 8.310 nan 0.000 0.485 309 G N 0.668 109.465 108.800 -0.006 0.000 2.256 309 G HA2 0.175 4.138 3.960 0.005 0.000 0.272 309 G HA3 0.175 4.138 3.960 0.005 0.000 0.272 309 G C 0.476 175.469 174.900 0.155 0.000 1.076 309 G CA 0.250 45.426 45.100 0.126 0.000 0.882 309 G HN 2.154 nan 8.290 nan 0.000 0.497 310 A N -1.316 121.581 122.820 0.128 0.000 2.578 310 A HA 0.058 4.381 4.320 0.005 0.000 0.298 310 A C -0.449 177.202 177.584 0.111 0.000 1.472 310 A CA 1.056 53.178 52.037 0.142 0.000 0.734 310 A CB -1.272 17.869 19.000 0.235 0.000 1.091 310 A HN 1.421 nan 8.150 nan 0.000 0.426 311 P HA 0.378 nan 4.420 nan 0.000 0.272 311 P C 0.619 177.980 177.300 0.102 0.000 1.230 311 P CA 0.450 63.614 63.100 0.107 0.000 0.788 311 P CB 0.885 32.665 31.700 0.133 0.000 0.949 312 S N -0.294 115.457 115.700 0.085 0.000 2.661 312 S HA 0.076 4.549 4.470 0.005 0.000 0.265 312 S C 1.341 175.994 174.600 0.088 0.000 1.225 312 S CA -0.331 57.915 58.200 0.078 0.000 0.986 312 S CB 0.640 63.878 63.200 0.064 0.000 1.008 312 S HN 0.636 nan 8.310 nan 0.000 0.565 313 E N -0.091 120.157 120.200 0.080 0.000 2.110 313 E HA -0.264 4.089 4.350 0.005 0.000 0.193 313 E C 1.958 178.627 176.600 0.115 0.000 0.988 313 E CA 1.329 57.783 56.400 0.090 0.000 0.804 313 E CB -0.248 29.490 29.700 0.063 0.000 0.745 313 E HN 0.698 nan 8.360 nan 0.000 0.458 314 Q N 0.639 120.499 119.800 0.099 0.000 2.079 314 Q HA -0.158 4.184 4.340 0.005 0.000 0.200 314 Q C 2.034 178.148 176.000 0.191 0.000 0.974 314 Q CA 1.885 57.770 55.803 0.137 0.000 0.840 314 Q CB -0.017 28.775 28.738 0.089 0.000 0.898 314 Q HN 0.401 nan 8.270 nan 0.000 0.430 315 Q N -1.019 118.862 119.800 0.135 0.000 2.084 315 Q HA -0.123 4.220 4.340 0.005 0.000 0.202 315 Q C 1.962 178.040 176.000 0.130 0.000 0.978 315 Q CA 1.895 57.772 55.803 0.124 0.000 0.844 315 Q CB -0.055 28.739 28.738 0.093 0.000 0.898 315 Q HN 0.411 nan 8.270 nan 0.000 0.426 316 T N 0.229 114.842 114.554 0.099 0.000 2.821 316 T HA -0.177 4.176 4.350 0.005 0.000 0.267 316 T C 1.437 176.185 174.700 0.081 0.000 1.046 316 T CA 1.102 63.210 62.100 0.013 0.000 1.139 316 T CB -0.414 68.435 68.868 -0.032 0.000 0.871 316 T HN 0.350 nan 8.240 nan 0.000 0.454 317 Y N 2.528 122.849 120.300 0.034 0.000 2.128 317 Y HA -0.199 4.354 4.550 0.004 0.000 0.284 317 Y C 1.968 177.914 175.900 0.076 0.000 1.154 317 Y CA 1.513 59.641 58.100 0.046 0.000 1.149 317 Y CB -0.421 38.070 38.460 0.052 0.000 0.976 317 Y HN 0.113 nan 8.280 nan 0.000 0.505 318 D N -1.101 119.354 120.400 0.092 0.000 2.117 318 D HA -0.207 4.435 4.640 0.005 0.000 0.198 318 D C 1.941 178.286 176.300 0.075 0.000 0.982 318 D CA 1.474 55.515 54.000 0.068 0.000 0.828 318 D CB -0.757 40.175 40.800 0.221 0.000 0.967 318 D HN 0.485 nan 8.370 nan 0.000 0.464 319 Y N 1.715 121.995 120.300 -0.034 0.000 2.089 319 Y HA -0.225 4.328 4.550 0.005 0.000 0.282 319 Y C 2.390 178.207 175.900 -0.137 0.000 1.139 319 Y CA 2.114 60.181 58.100 -0.055 0.000 1.123 319 Y CB -0.337 38.074 38.460 -0.081 0.000 0.980 319 Y HN -0.048 nan 8.280 nan 0.000 0.493 320 A N 1.048 123.892 122.820 0.041 0.000 1.917 320 A HA -0.294 4.029 4.320 0.005 0.000 0.219 320 A C 2.195 179.592 177.584 -0.312 0.000 1.182 320 A CA 2.392 54.360 52.037 -0.114 0.000 0.633 320 A CB -0.918 18.011 19.000 -0.120 0.000 0.819 320 A HN 0.664 nan 8.150 nan 0.000 0.448 321 K N -1.071 119.092 120.400 -0.395 0.000 2.283 321 K HA -0.071 4.252 4.320 0.005 0.000 0.202 321 K C 1.555 177.839 176.600 -0.527 0.000 1.048 321 K CA 1.716 57.685 56.287 -0.530 0.000 0.948 321 K CB -0.560 31.669 32.500 -0.453 0.000 0.742 321 K HN 0.316 nan 8.250 nan 0.000 0.458 322 T N 2.002 116.334 114.554 -0.370 0.000 2.770 322 T HA 0.006 4.359 4.350 0.005 0.000 0.263 322 T C 1.934 176.383 174.700 -0.419 0.000 1.039 322 T CA 1.258 63.156 62.100 -0.338 0.000 1.142 322 T CB -0.161 68.579 68.868 -0.215 0.000 0.868 322 T HN 0.158 nan 8.240 nan 0.000 0.435 323 I N 1.045 121.359 120.570 -0.427 0.000 2.163 323 I HA -0.169 4.003 4.170 0.005 0.000 0.243 323 I C 2.272 178.001 176.117 -0.647 0.000 1.085 323 I CA 1.357 62.386 61.300 -0.453 0.000 1.347 323 I CB -0.452 37.392 38.000 -0.260 0.000 1.044 323 I HN 0.198 nan 8.210 nan 0.000 0.408 324 L N -0.329 120.507 121.223 -0.646 0.000 2.083 324 L HA -0.201 4.141 4.340 0.005 0.000 0.209 324 L C 2.729 179.115 176.870 -0.807 0.000 1.083 324 L CA 1.289 55.682 54.840 -0.744 0.000 0.752 324 L CB -0.643 40.930 42.059 -0.809 0.000 0.899 324 L HN 0.260 nan 8.230 nan 0.000 0.433 325 S N -0.108 115.097 115.700 -0.824 0.000 2.355 325 S HA -0.059 4.414 4.470 0.005 0.000 0.222 325 S C 1.207 175.542 174.600 -0.442 0.000 1.031 325 S CA 0.457 58.355 58.200 -0.503 0.000 0.993 325 S CB -0.186 62.818 63.200 -0.326 0.000 0.859 325 S HN 0.123 nan 8.310 nan 0.000 0.453 329 R N 1.424 121.826 120.500 -0.163 0.000 2.075 329 R HA 0.272 4.615 4.340 0.005 0.000 0.226 329 R C -0.035 176.341 176.300 0.127 0.000 1.114 329 R CA 1.120 57.218 56.100 -0.004 0.000 0.972 329 R CB -0.098 30.191 30.300 -0.018 0.000 0.869 329 R HN 0.600 nan 8.270 nan 0.000 0.437 330 E N -0.035 120.272 120.200 0.178 0.000 2.343 330 E HA 0.371 4.724 4.350 0.005 0.000 0.270 330 E C -1.115 175.653 176.600 0.280 0.000 0.895 330 E CA -0.690 55.827 56.400 0.196 0.000 0.767 330 E CB 1.708 31.481 29.700 0.121 0.000 1.248 330 E HN -0.205 nan 8.360 nan 0.000 0.440 331 K N 1.064 121.540 120.400 0.127 0.000 2.237 331 K HA 0.197 4.520 4.320 0.005 0.000 0.270 331 K C -0.381 176.305 176.600 0.143 0.000 1.015 331 K CA -0.433 55.905 56.287 0.085 0.000 0.949 331 K CB 0.527 32.970 32.500 -0.094 0.000 0.976 331 K HN 0.493 nan 8.250 nan 0.000 0.472 332 H N 2.794 121.919 119.070 0.093 0.000 2.472 332 H HA 0.171 4.730 4.556 0.005 0.000 0.338 332 H C -1.993 173.367 175.328 0.053 0.000 1.133 332 H CA -2.300 53.795 56.048 0.080 0.000 1.216 332 H CB 1.887 31.713 29.762 0.106 0.000 1.497 332 H HN 0.353 nan 8.280 nan 0.000 0.500 333 P HA -0.076 nan 4.420 nan 0.000 0.219 333 P C 0.134 177.540 177.300 0.177 0.000 1.146 333 P CA 1.084 64.197 63.100 0.022 0.000 0.808 333 P CB 0.439 32.092 31.700 -0.078 0.000 0.779 334 D N -1.224 119.439 120.400 0.438 0.000 2.388 334 D HA 0.259 4.902 4.640 0.005 0.000 0.221 334 D C 1.256 177.668 176.300 0.187 0.000 1.133 334 D CA 0.469 54.633 54.000 0.274 0.000 0.831 334 D CB 0.067 41.015 40.800 0.246 0.000 0.962 334 D HN 0.069 nan 8.370 nan 0.000 0.502 335 G N 1.232 110.158 108.800 0.210 0.000 2.752 335 G HA2 -0.274 3.689 3.960 0.005 0.000 0.234 335 G HA3 -0.274 3.689 3.960 0.005 0.000 0.234 335 G C -0.331 174.624 174.900 0.091 0.000 1.367 335 G CA -0.485 44.705 45.100 0.149 0.000 0.879 335 G HN 0.261 nan 8.290 nan 0.000 0.563 336 K N -1.202 119.261 120.400 0.104 0.000 2.466 336 K HA 0.741 5.064 4.320 0.005 0.000 0.260 336 K C -0.697 175.981 176.600 0.131 0.000 1.011 336 K CA -0.921 55.423 56.287 0.096 0.000 0.871 336 K CB 2.280 34.870 32.500 0.149 0.000 1.404 336 K HN 0.458 nan 8.250 nan 0.000 0.450 337 I N 1.924 122.586 120.570 0.153 0.000 2.465 337 I HA 0.286 4.459 4.170 0.005 0.000 0.291 337 I C -1.344 174.901 176.117 0.212 0.000 1.014 337 I CA -1.079 60.336 61.300 0.192 0.000 1.093 337 I CB 1.745 39.821 38.000 0.126 0.000 1.267 337 I HN 0.265 nan 8.210 nan 0.000 0.431 338 L N 7.949 129.301 121.223 0.215 0.000 2.319 338 L HA 0.530 4.872 4.340 0.005 0.000 0.281 338 L C -0.862 176.123 176.870 0.192 0.000 1.005 338 L CA -0.316 54.631 54.840 0.179 0.000 0.828 338 L CB 1.055 43.166 42.059 0.087 0.000 1.227 338 L HN 0.317 nan 8.230 nan 0.000 0.415 339 I N 7.127 127.778 120.570 0.136 0.000 2.291 339 I HA 0.249 4.422 4.170 0.005 0.000 0.290 339 I C 0.031 176.150 176.117 0.003 0.000 1.050 339 I CA -0.073 61.272 61.300 0.075 0.000 1.245 339 I CB 0.810 38.799 38.000 -0.018 0.000 1.405 339 I HN 0.546 nan 8.210 nan 0.000 0.478 340 I N 6.351 126.946 120.570 0.040 0.000 2.316 340 I HA 0.356 4.529 4.170 0.005 0.000 0.286 340 I C 0.812 176.950 176.117 0.035 0.000 1.107 340 I CA -0.119 61.202 61.300 0.035 0.000 1.219 340 I CB 0.829 38.833 38.000 0.007 0.000 1.455 340 I HN 0.585 nan 8.210 nan 0.000 0.498 341 G N 3.072 111.775 108.800 -0.162 0.000 2.735 341 G HA2 0.906 4.868 3.960 0.005 0.000 0.301 341 G HA3 0.906 4.868 3.960 0.005 0.000 0.301 341 G C -0.603 174.253 174.900 -0.074 0.000 1.279 341 G CA -0.893 44.058 45.100 -0.249 0.000 1.019 341 G HN 0.680 nan 8.290 nan 0.000 0.497 342 G N -1.382 107.494 108.800 0.127 0.000 2.340 342 G HA2 0.568 4.530 3.960 0.005 0.000 0.300 342 G HA3 0.568 4.530 3.960 0.005 0.000 0.300 342 G C -0.075 174.870 174.900 0.076 0.000 1.488 342 G CA 0.390 45.547 45.100 0.095 0.000 0.878 342 G HN 1.342 nan 8.290 nan 0.000 0.618 343 S N -0.817 114.878 115.700 -0.009 0.000 2.484 343 S HA 0.649 5.122 4.470 0.005 0.000 0.256 343 S C 0.534 175.062 174.600 -0.120 0.000 1.223 343 S CA -0.477 57.681 58.200 -0.069 0.000 1.002 343 S CB 0.334 63.481 63.200 -0.089 0.000 1.043 343 S HN 0.693 nan 8.310 nan 0.000 0.517 344 I N 1.414 121.895 120.570 -0.148 0.000 2.307 344 I HA 0.446 4.619 4.170 0.005 0.000 0.289 344 I C 0.524 176.526 176.117 -0.192 0.000 1.021 344 I CA -0.608 60.578 61.300 -0.191 0.000 1.224 344 I CB 0.811 38.696 38.000 -0.190 0.000 1.376 344 I HN 0.716 nan 8.210 nan 0.000 0.470 345 A N 5.718 128.410 122.820 -0.213 0.000 2.425 345 A HA 0.220 4.543 4.320 0.005 0.000 0.242 345 A C 0.835 178.267 177.584 -0.254 0.000 1.077 345 A CA -0.168 51.710 52.037 -0.264 0.000 0.781 345 A CB 0.254 19.100 19.000 -0.258 0.000 1.020 345 A HN 0.805 nan 8.150 nan 0.000 0.494 346 N N -0.153 118.311 118.700 -0.395 0.000 2.439 346 N HA 0.066 4.809 4.740 0.005 0.000 0.176 346 N C 0.643 176.073 175.510 -0.134 0.000 1.029 346 N CA 1.828 54.719 53.050 -0.265 0.000 0.886 346 N CB 0.025 38.373 38.487 -0.232 0.000 1.057 346 N HN 0.809 nan 8.380 nan 0.000 0.437 347 F N -1.435 118.497 119.950 -0.031 0.000 2.925 347 F HA 0.412 4.942 4.527 0.005 0.000 0.359 347 F C 0.481 176.268 175.800 -0.022 0.000 1.038 347 F CA -0.593 57.394 58.000 -0.022 0.000 1.130 347 F CB -0.636 38.352 39.000 -0.019 0.000 1.093 347 F HN -0.401 nan 8.300 nan 0.000 0.561 348 T N 3.221 117.722 114.554 -0.089 0.000 2.934 348 T HA -0.066 4.287 4.350 0.005 0.000 0.306 348 T C 0.092 174.791 174.700 -0.003 0.000 1.042 348 T CA 0.206 62.298 62.100 -0.013 0.000 1.145 348 T CB 0.056 68.861 68.868 -0.105 0.000 0.982 348 T HN 0.196 nan 8.240 nan 0.000 0.544 349 N N 3.290 122.009 118.700 0.031 0.000 2.482 349 N HA 0.065 4.808 4.740 0.005 0.000 0.242 349 N C 1.078 176.575 175.510 -0.021 0.000 1.100 349 N CA -0.168 52.892 53.050 0.016 0.000 0.946 349 N CB 0.574 39.084 38.487 0.037 0.000 1.227 349 N HN 0.325 nan 8.380 nan 0.000 0.508 350 V N 3.472 123.339 119.914 -0.078 0.000 2.407 350 V HA -0.233 3.890 4.120 0.005 0.000 0.248 350 V C 2.279 178.258 176.094 -0.192 0.000 1.055 350 V CA 2.165 64.332 62.300 -0.221 0.000 1.049 350 V CB -0.824 30.837 31.823 -0.270 0.000 0.662 350 V HN 0.732 nan 8.190 nan 0.000 0.455 351 A N -0.017 122.767 122.820 -0.060 0.000 1.898 351 A HA -0.063 4.259 4.320 0.005 0.000 0.216 351 A C 2.438 180.059 177.584 0.062 0.000 1.181 351 A CA 1.930 53.976 52.037 0.014 0.000 0.620 351 A CB -0.711 18.299 19.000 0.017 0.000 0.819 351 A HN 0.549 nan 8.150 nan 0.000 0.442 352 A N -0.127 122.722 122.820 0.048 0.000 1.877 352 A HA -0.116 4.207 4.320 0.005 0.000 0.216 352 A C 2.486 180.135 177.584 0.107 0.000 1.186 352 A CA 2.676 54.754 52.037 0.069 0.000 0.620 352 A CB -1.450 17.585 19.000 0.058 0.000 0.822 352 A HN 0.751 nan 8.150 nan 0.000 0.443 353 T N -3.375 111.251 114.554 0.119 0.000 2.777 353 T HA -0.097 4.256 4.350 0.005 0.000 0.266 353 T C 1.659 176.542 174.700 0.306 0.000 1.040 353 T CA 1.361 63.572 62.100 0.185 0.000 1.141 353 T CB -0.500 68.513 68.868 0.242 0.000 0.868 353 T HN 0.157 nan 8.240 nan 0.000 0.444 354 F N 2.300 122.290 119.950 0.068 0.000 2.171 354 F HA 0.209 4.739 4.527 0.004 0.000 0.300 354 F C 2.419 178.244 175.800 0.040 0.000 1.090 354 F CA 0.202 58.234 58.000 0.052 0.000 1.293 354 F CB -0.687 38.350 39.000 0.063 0.000 1.013 354 F HN 0.224 nan 8.300 nan 0.000 0.486 355 K N -0.301 120.235 120.400 0.225 0.000 2.103 355 K HA -0.148 4.175 4.320 0.005 0.000 0.207 355 K C 2.401 179.070 176.600 0.115 0.000 1.048 355 K CA 1.253 57.616 56.287 0.127 0.000 0.930 355 K CB -0.821 31.732 32.500 0.088 0.000 0.716 355 K HN 0.334 nan 8.250 nan 0.000 0.444 356 G N 1.468 110.352 108.800 0.139 0.000 2.433 356 G HA2 -0.240 3.723 3.960 0.005 0.000 0.216 356 G HA3 -0.240 3.723 3.960 0.005 0.000 0.216 356 G C 1.501 176.518 174.900 0.194 0.000 1.186 356 G CA 0.856 46.064 45.100 0.180 0.000 0.779 356 G HN 0.153 nan 8.290 nan 0.000 0.543 357 I N 0.331 120.960 120.570 0.098 0.000 2.226 357 I HA -0.166 4.007 4.170 0.005 0.000 0.245 357 I C 2.795 178.923 176.117 0.019 0.000 1.100 357 I CA 0.462 61.768 61.300 0.009 0.000 1.374 357 I CB -0.427 37.513 38.000 -0.100 0.000 1.057 357 I HN 0.021 nan 8.210 nan 0.000 0.413 358 V N 1.018 120.944 119.914 0.021 0.000 2.282 358 V HA -0.328 3.795 4.120 0.005 0.000 0.249 358 V C 2.628 178.765 176.094 0.071 0.000 1.057 358 V CA 2.024 64.334 62.300 0.017 0.000 1.032 358 V CB -0.756 31.078 31.823 0.019 0.000 0.645 358 V HN 0.382 nan 8.190 nan 0.000 0.447 359 R N -0.170 120.404 120.500 0.124 0.000 2.091 359 R HA -0.183 4.160 4.340 0.005 0.000 0.238 359 R C 2.405 178.895 176.300 0.317 0.000 1.136 359 R CA 1.600 57.801 56.100 0.169 0.000 0.959 359 R CB -0.630 29.720 30.300 0.083 0.000 0.856 359 R HN 0.569 nan 8.270 nan 0.000 0.437 360 A N 0.991 124.020 122.820 0.349 0.000 1.902 360 A HA -0.139 4.183 4.320 0.005 0.000 0.217 360 A C 2.149 179.836 177.584 0.172 0.000 1.181 360 A CA 1.222 53.382 52.037 0.205 0.000 0.623 360 A CB -0.450 18.509 19.000 -0.068 0.000 0.818 360 A HN 0.192 nan 8.150 nan 0.000 0.443 361 I N -0.958 119.658 120.570 0.077 0.000 2.226 361 I HA -0.269 3.904 4.170 0.005 0.000 0.245 361 I C 2.693 178.853 176.117 0.071 0.000 1.100 361 I CA 1.712 63.036 61.300 0.041 0.000 1.374 361 I CB -0.284 37.703 38.000 -0.022 0.000 1.057 361 I HN 0.377 nan 8.210 nan 0.000 0.413 362 R N 1.010 121.550 120.500 0.066 0.000 2.091 362 R HA -0.221 4.122 4.340 0.005 0.000 0.238 362 R C 1.723 178.046 176.300 0.037 0.000 1.136 362 R CA 2.143 58.269 56.100 0.043 0.000 0.959 362 R CB -0.219 30.102 30.300 0.035 0.000 0.856 362 R HN 0.325 nan 8.270 nan 0.000 0.437 363 D N -0.820 119.624 120.400 0.074 0.000 2.264 363 D HA -0.151 4.492 4.640 0.005 0.000 0.208 363 D C 0.576 176.736 176.300 -0.233 0.000 0.966 363 D CA 1.215 55.181 54.000 -0.057 0.000 0.864 363 D CB 0.044 40.826 40.800 -0.029 0.000 0.933 363 D HN 0.423 nan 8.370 nan 0.000 0.499 364 Y N 0.630 120.904 120.300 -0.043 0.000 2.636 364 Y HA 0.097 4.650 4.550 0.004 0.000 0.260 364 Y C 2.105 177.970 175.900 -0.058 0.000 1.177 364 Y CA -0.442 57.616 58.100 -0.070 0.000 1.209 364 Y CB 0.140 38.529 38.460 -0.118 0.000 1.166 364 Y HN -0.049 nan 8.280 nan 0.000 0.531 365 Q N -0.366 119.462 119.800 0.048 0.000 2.096 365 Q HA -0.131 4.212 4.340 0.005 0.000 0.204 365 Q C 2.231 178.244 176.000 0.022 0.000 0.982 365 Q CA 1.795 57.613 55.803 0.025 0.000 0.850 365 Q CB -0.718 28.023 28.738 0.003 0.000 0.901 365 Q HN 0.444 nan 8.270 nan 0.000 0.422 366 G N 2.107 110.913 108.800 0.011 0.000 2.511 366 G HA2 -0.194 3.768 3.960 0.005 0.000 0.216 366 G HA3 -0.194 3.768 3.960 0.005 0.000 0.216 366 G C -0.767 174.165 174.900 0.053 0.000 1.218 366 G CA 0.933 46.042 45.100 0.016 0.000 0.788 366 G HN 0.411 nan 8.290 nan 0.000 0.560 367 P HA -0.029 nan 4.420 nan 0.000 0.216 367 P C 2.048 179.463 177.300 0.193 0.000 1.150 367 P CA 0.666 63.866 63.100 0.167 0.000 0.837 367 P CB -0.112 31.659 31.700 0.117 0.000 0.786 368 L N -0.797 120.475 121.223 0.082 0.000 2.083 368 L HA -0.186 4.157 4.340 0.005 0.000 0.209 368 L C 2.367 179.281 176.870 0.073 0.000 1.083 368 L CA 1.675 56.542 54.840 0.045 0.000 0.752 368 L CB -0.701 41.359 42.059 0.001 0.000 0.899 368 L HN -0.036 nan 8.230 nan 0.000 0.433 369 K N 0.039 120.474 120.400 0.058 0.000 2.057 369 K HA -0.169 4.154 4.320 0.005 0.000 0.206 369 K C 1.990 178.623 176.600 0.054 0.000 1.050 369 K CA 1.346 57.658 56.287 0.043 0.000 0.935 369 K CB -0.038 32.475 32.500 0.021 0.000 0.715 369 K HN 0.326 nan 8.250 nan 0.000 0.439 370 E N -0.347 119.895 120.200 0.070 0.000 2.153 370 E HA -0.171 4.182 4.350 0.005 0.000 0.194 370 E C 1.151 177.722 176.600 -0.048 0.000 0.988 370 E CA 1.072 57.480 56.400 0.013 0.000 0.811 370 E CB -0.024 29.681 29.700 0.007 0.000 0.746 370 E HN 0.413 nan 8.360 nan 0.000 0.466 371 H N 0.246 119.323 119.070 0.011 0.000 2.529 371 H HA 0.149 4.708 4.556 0.005 0.000 0.277 371 H C -0.495 174.853 175.328 0.034 0.000 1.004 371 H CA 0.065 56.126 56.048 0.021 0.000 1.167 371 H CB 0.136 29.900 29.762 0.004 0.000 1.445 371 H HN 0.072 nan 8.280 nan 0.000 0.554 372 E N -0.063 120.204 120.200 0.111 0.000 2.252 372 E HA -0.163 4.190 4.350 0.005 0.000 0.218 372 E C -0.860 175.799 176.600 0.098 0.000 1.253 372 E CA 0.055 56.507 56.400 0.086 0.000 0.705 372 E CB -1.358 28.389 29.700 0.079 0.000 1.172 372 E HN 0.145 nan 8.360 nan 0.000 0.369 373 V N 1.394 121.357 119.914 0.082 0.000 2.461 373 V HA 0.191 4.313 4.120 0.005 0.000 0.275 373 V C 0.752 176.879 176.094 0.055 0.000 1.047 373 V CA 0.045 62.386 62.300 0.067 0.000 0.955 373 V CB 1.773 33.608 31.823 0.019 0.000 0.988 373 V HN 0.199 nan 8.190 nan 0.000 0.471 374 T N 6.491 121.106 114.554 0.102 0.000 2.824 374 T HA 0.667 5.019 4.350 0.005 0.000 0.280 374 T C -0.282 174.487 174.700 0.115 0.000 0.995 374 T CA -0.214 61.939 62.100 0.088 0.000 1.009 374 T CB 1.145 70.138 68.868 0.207 0.000 0.955 374 T HN 0.384 nan 8.240 nan 0.000 0.452 375 I N 3.056 123.596 120.570 -0.050 0.000 2.406 375 I HA 0.477 4.650 4.170 0.005 0.000 0.290 375 I C -1.087 174.978 176.117 -0.087 0.000 0.999 375 I CA -0.781 60.524 61.300 0.007 0.000 1.124 375 I CB 1.324 39.285 38.000 -0.066 0.000 1.289 375 I HN 0.481 nan 8.210 nan 0.000 0.441 376 F N 5.314 125.343 119.950 0.131 0.000 2.495 376 F HA 0.645 5.175 4.527 0.005 0.000 0.327 376 F C -0.124 175.773 175.800 0.162 0.000 1.103 376 F CA -0.873 57.257 58.000 0.217 0.000 0.949 376 F CB 1.971 41.105 39.000 0.223 0.000 1.142 376 F HN -0.032 nan 8.300 nan 0.000 0.457 377 V N 3.879 124.020 119.914 0.379 0.000 2.638 377 V HA 0.647 4.770 4.120 0.005 0.000 0.306 377 V C -0.765 175.570 176.094 0.401 0.000 1.052 377 V CA -0.830 61.633 62.300 0.272 0.000 0.885 377 V CB 2.043 33.929 31.823 0.106 0.000 0.999 377 V HN 0.674 nan 8.190 nan 0.000 0.424 378 R N 3.743 124.452 120.500 0.349 0.000 2.515 378 R HA 0.765 5.107 4.340 0.005 0.000 0.291 378 R C -1.521 174.947 176.300 0.280 0.000 1.046 378 R CA -0.715 55.593 56.100 0.346 0.000 0.914 378 R CB 2.123 32.607 30.300 0.307 0.000 1.191 378 R HN 0.843 nan 8.270 nan 0.000 0.435 379 R N 1.425 122.070 120.500 0.241 0.000 2.634 379 R HA 0.633 4.976 4.340 0.005 0.000 0.263 379 R C -1.607 174.646 176.300 -0.080 0.000 1.060 379 R CA -0.282 55.886 56.100 0.114 0.000 0.898 379 R CB 1.662 32.080 30.300 0.197 0.000 1.253 379 R HN 0.773 nan 8.270 nan 0.000 0.461 380 G N 0.149 108.792 108.800 -0.263 0.000 2.658 380 G HA2 0.779 4.742 3.960 0.005 0.000 0.292 380 G HA3 0.779 4.742 3.960 0.005 0.000 0.292 380 G C -0.614 174.071 174.900 -0.359 0.000 1.320 380 G CA -0.420 44.298 45.100 -0.637 0.000 0.933 380 G HN 1.110 nan 8.290 nan 0.000 0.476 381 G N -0.859 107.761 108.800 -0.301 0.000 2.334 381 G HA2 0.291 4.253 3.960 0.005 0.000 0.315 381 G HA3 0.291 4.253 3.960 0.005 0.000 0.315 381 G C -3.364 171.582 174.900 0.076 0.000 1.284 381 G CA -0.751 44.290 45.100 -0.098 0.000 0.985 381 G HN 0.650 nan 8.290 nan 0.000 0.504 382 P HA 0.260 nan 4.420 nan 0.000 0.262 382 P C 0.276 177.607 177.300 0.053 0.000 1.199 382 P CA 0.864 63.998 63.100 0.056 0.000 0.763 382 P CB -0.026 31.694 31.700 0.033 0.000 0.790 383 N N 0.763 119.494 118.700 0.052 0.000 2.741 383 N HA -0.271 4.472 4.740 0.005 0.000 0.251 383 N C 0.600 176.101 175.510 -0.015 0.000 1.112 383 N CA 1.132 54.182 53.050 0.000 0.000 0.750 383 N CB -2.403 36.083 38.487 -0.002 0.000 1.119 383 N HN 0.613 nan 8.380 nan 0.000 0.561 384 Y N -0.552 119.706 120.300 -0.071 0.000 2.224 384 Y HA -0.161 4.392 4.550 0.005 0.000 0.289 384 Y C 2.074 177.958 175.900 -0.028 0.000 1.146 384 Y CA 1.525 59.565 58.100 -0.099 0.000 1.182 384 Y CB -0.619 37.783 38.460 -0.096 0.000 0.983 384 Y HN 0.125 nan 8.280 nan 0.000 0.524 385 Q N 1.018 120.412 119.800 -0.676 0.000 2.077 385 Q HA -0.215 4.128 4.340 0.005 0.000 0.206 385 Q C 2.330 178.235 176.000 -0.159 0.000 0.989 385 Q CA 2.183 57.701 55.803 -0.474 0.000 0.853 385 Q CB -0.411 28.045 28.738 -0.469 0.000 0.907 385 Q HN 0.771 nan 8.270 nan 0.000 0.418 386 E N -0.419 119.717 120.200 -0.106 0.000 2.110 386 E HA -0.168 4.185 4.350 0.005 0.000 0.193 386 E C 1.972 178.600 176.600 0.048 0.000 0.988 386 E CA 1.071 57.456 56.400 -0.025 0.000 0.804 386 E CB -0.294 29.396 29.700 -0.017 0.000 0.745 386 E HN 0.469 nan 8.360 nan 0.000 0.458 387 G N 1.327 110.171 108.800 0.073 0.000 2.421 387 G HA2 -0.247 3.716 3.960 0.005 0.000 0.216 387 G HA3 -0.247 3.716 3.960 0.005 0.000 0.216 387 G C 1.595 176.764 174.900 0.449 0.000 1.171 387 G CA 0.763 46.015 45.100 0.253 0.000 0.775 387 G HN 0.201 nan 8.290 nan 0.000 0.543 388 L N -0.367 121.046 121.223 0.318 0.000 2.083 388 L HA -0.030 4.313 4.340 0.005 0.000 0.209 388 L C 2.992 179.931 176.870 0.115 0.000 1.083 388 L CA 0.851 55.850 54.840 0.264 0.000 0.752 388 L CB -0.439 41.741 42.059 0.201 0.000 0.899 388 L HN 0.142 nan 8.230 nan 0.000 0.433 389 R N 0.523 121.064 120.500 0.068 0.000 2.082 389 R HA -0.116 4.227 4.340 0.005 0.000 0.234 389 R C 1.226 177.540 176.300 0.024 0.000 1.136 389 R CA 1.668 57.782 56.100 0.023 0.000 0.935 389 R CB -0.421 29.881 30.300 0.004 0.000 0.842 389 R HN 0.282 nan 8.270 nan 0.000 0.430 393 E N 0.553 120.722 120.200 -0.050 0.000 2.077 393 E HA -0.069 4.284 4.350 0.005 0.000 0.193 393 E C 2.310 178.883 176.600 -0.046 0.000 0.989 393 E CA 1.674 58.049 56.400 -0.041 0.000 0.800 393 E CB -0.037 29.649 29.700 -0.024 0.000 0.746 393 E HN 0.212 nan 8.360 nan 0.000 0.452 394 V N 0.398 120.283 119.914 -0.049 0.000 2.759 394 V HA -0.109 4.014 4.120 0.005 0.000 0.256 394 V C 1.972 178.028 176.094 -0.063 0.000 1.080 394 V CA 1.975 64.246 62.300 -0.048 0.000 1.101 394 V CB -0.426 31.372 31.823 -0.043 0.000 0.698 394 V HN 0.496 nan 8.190 nan 0.000 0.477 395 G N -0.226 108.522 108.800 -0.088 0.000 2.433 395 G HA2 -0.204 3.759 3.960 0.005 0.000 0.216 395 G HA3 -0.204 3.759 3.960 0.005 0.000 0.216 395 G C 1.608 176.455 174.900 -0.089 0.000 1.186 395 G CA 0.682 45.717 45.100 -0.108 0.000 0.779 395 G HN 0.427 nan 8.290 nan 0.000 0.543 396 K N 0.419 120.772 120.400 -0.078 0.000 2.032 396 K HA -0.068 4.255 4.320 0.005 0.000 0.209 396 K C 2.630 179.202 176.600 -0.046 0.000 1.048 396 K CA 1.521 57.772 56.287 -0.060 0.000 0.927 396 K CB -1.275 31.195 32.500 -0.051 0.000 0.712 396 K HN 0.252 nan 8.250 nan 0.000 0.441 397 T N 1.123 115.652 114.554 -0.041 0.000 2.788 397 T HA -0.108 4.244 4.350 0.005 0.000 0.268 397 T C 1.929 176.611 174.700 -0.030 0.000 1.044 397 T CA 2.130 64.212 62.100 -0.031 0.000 1.139 397 T CB -0.245 68.607 68.868 -0.027 0.000 0.867 397 T HN 0.564 nan 8.240 nan 0.000 0.454 398 T N -1.897 112.636 114.554 -0.035 0.000 3.037 398 T HA 0.408 4.761 4.350 0.005 0.000 0.252 398 T C 1.813 176.494 174.700 -0.031 0.000 1.073 398 T CA 0.851 62.933 62.100 -0.030 0.000 1.091 398 T CB 0.104 68.954 68.868 -0.029 0.000 0.935 398 T HN 0.501 nan 8.240 nan 0.000 0.488 399 G N 1.498 110.273 108.800 -0.041 0.000 2.157 399 G HA2 -0.189 3.774 3.960 0.005 0.000 0.248 399 G HA3 -0.189 3.774 3.960 0.005 0.000 0.248 399 G C 0.010 174.881 174.900 -0.049 0.000 0.979 399 G CA -0.022 45.054 45.100 -0.040 0.000 0.650 399 G HN 0.646 nan 8.290 nan 0.000 0.529 400 I N 2.190 122.723 120.570 -0.061 0.000 2.416 400 I HA 0.253 4.425 4.170 0.005 0.000 0.288 400 I C -1.870 174.169 176.117 -0.131 0.000 1.051 400 I CA -2.129 59.126 61.300 -0.075 0.000 1.375 400 I CB 1.209 39.169 38.000 -0.068 0.000 1.407 400 I HN -0.134 nan 8.210 nan 0.000 0.516 401 P HA 0.227 nan 4.420 nan 0.000 0.270 401 P C -0.751 176.285 177.300 -0.441 0.000 1.242 401 P CA 0.325 63.252 63.100 -0.288 0.000 0.768 401 P CB 0.158 31.744 31.700 -0.191 0.000 0.820 402 I N 4.108 124.348 120.570 -0.551 0.000 2.468 402 I HA 0.229 4.402 4.170 0.005 0.000 0.284 402 I C -0.229 175.545 176.117 -0.571 0.000 1.038 402 I CA -0.689 60.318 61.300 -0.488 0.000 1.083 402 I CB 1.295 39.133 38.000 -0.270 0.000 1.223 402 I HN 0.351 nan 8.210 nan 0.000 0.443 403 H N 4.814 123.692 119.070 -0.321 0.000 2.556 403 H HA 0.476 5.034 4.556 0.004 0.000 0.310 403 H C -0.202 174.997 175.328 -0.215 0.000 1.057 403 H CA -0.675 55.201 56.048 -0.288 0.000 1.264 403 H CB 1.561 31.182 29.762 -0.234 0.000 1.404 403 H HN 0.390 nan 8.280 nan 0.000 0.462 404 V N 1.383 121.111 119.914 -0.309 0.000 2.513 404 V HA 0.679 4.802 4.120 0.005 0.000 0.299 404 V C -0.853 174.953 176.094 -0.479 0.000 1.035 404 V CA -0.775 61.414 62.300 -0.184 0.000 0.889 404 V CB 0.962 32.740 31.823 -0.076 0.000 0.988 404 V HN 0.485 nan 8.190 nan 0.000 0.440 405 F N 2.055 122.112 119.950 0.177 0.000 2.599 405 F HA 0.916 5.446 4.527 0.004 0.000 0.311 405 F C 0.834 176.749 175.800 0.191 0.000 1.076 405 F CA -0.029 58.075 58.000 0.172 0.000 0.937 405 F CB 2.379 41.481 39.000 0.170 0.000 1.282 405 F HN 0.922 nan 8.300 nan 0.000 0.460 406 G N -0.675 108.345 108.800 0.368 0.000 2.828 406 G HA2 0.416 4.379 3.960 0.005 0.000 0.244 406 G HA3 0.416 4.379 3.960 0.005 0.000 0.244 406 G C 0.656 175.669 174.900 0.187 0.000 1.365 406 G CA 0.037 45.322 45.100 0.308 0.000 1.041 406 G HN 0.696 nan 8.290 nan 0.000 0.560 407 T N -1.464 113.140 114.554 0.083 0.000 3.051 407 T HA -0.086 4.267 4.350 0.005 0.000 0.269 407 T C 1.761 176.500 174.700 0.065 0.000 1.127 407 T CA 1.704 63.805 62.100 0.003 0.000 1.107 407 T CB -0.092 68.714 68.868 -0.102 0.000 0.898 407 T HN 0.587 nan 8.240 nan 0.000 0.517 408 E N 1.718 121.988 120.200 0.117 0.000 2.268 408 E HA -0.073 4.280 4.350 0.005 0.000 0.195 408 E C 0.161 176.834 176.600 0.121 0.000 0.995 408 E CA 0.764 57.234 56.400 0.116 0.000 0.836 408 E CB -0.919 28.860 29.700 0.133 0.000 0.763 408 E HN 0.411 nan 8.360 nan 0.000 0.491 409 T N 2.048 116.687 114.554 0.142 0.000 2.771 409 T HA 0.167 4.520 4.350 0.005 0.000 0.291 409 T C -0.230 174.517 174.700 0.078 0.000 0.954 409 T CA -0.414 61.748 62.100 0.104 0.000 1.045 409 T CB 0.838 69.760 68.868 0.091 0.000 0.917 409 T HN 0.238 nan 8.240 nan 0.000 0.484 413 A N 2.573 125.342 122.820 -0.086 0.000 1.978 413 A HA 0.103 4.426 4.320 0.005 0.000 0.220 413 A C 2.190 179.677 177.584 -0.161 0.000 1.170 413 A CA 1.745 53.727 52.037 -0.090 0.000 0.636 413 A CB -1.064 17.882 19.000 -0.089 0.000 0.810 413 A HN 1.002 nan 8.150 nan 0.000 0.448 414 I N -2.592 117.887 120.570 -0.152 0.000 2.567 414 I HA -0.114 4.059 4.170 0.005 0.000 0.257 414 I C 1.804 177.765 176.117 -0.261 0.000 1.184 414 I CA 1.103 62.297 61.300 -0.176 0.000 1.451 414 I CB -0.600 37.420 38.000 0.033 0.000 1.089 414 I HN 0.049 nan 8.210 nan 0.000 0.441 415 V N 2.211 122.035 119.914 -0.151 0.000 2.307 415 V HA -0.040 4.082 4.120 0.005 0.000 0.245 415 V C 2.067 177.986 176.094 -0.291 0.000 1.045 415 V CA 1.577 63.763 62.300 -0.190 0.000 1.024 415 V CB -1.579 30.190 31.823 -0.091 0.000 0.651 415 V HN 0.605 nan 8.190 nan 0.000 0.449 419 L N 0.613 121.675 121.223 -0.269 0.000 2.591 419 L HA 0.356 4.699 4.340 0.005 0.000 0.228 419 L C 1.594 178.493 176.870 0.050 0.000 1.133 419 L CA 0.812 55.558 54.840 -0.156 0.000 0.880 419 L CB 0.196 42.026 42.059 -0.382 0.000 1.033 419 L HN 0.934 nan 8.230 nan 0.000 0.450 420 G N -0.100 108.730 108.800 0.051 0.000 2.176 420 G HA2 -0.307 3.656 3.960 0.005 0.000 0.252 420 G HA3 -0.307 3.656 3.960 0.005 0.000 0.252 420 G C 0.401 175.431 174.900 0.217 0.000 1.024 420 G CA 0.408 45.584 45.100 0.126 0.000 0.755 420 G HN 0.440 nan 8.290 nan 0.000 0.507 421 H N -0.152 118.895 119.070 -0.039 0.000 2.551 421 H HA 0.269 4.828 4.556 0.004 0.000 0.266 421 H C 1.627 176.937 175.328 -0.030 0.000 0.964 421 H CA 1.315 57.343 56.048 -0.034 0.000 1.180 421 H CB 0.358 30.094 29.762 -0.043 0.000 1.408 421 H HN 0.904 nan 8.280 nan 0.000 0.563 422 R N -0.953 119.600 120.500 0.089 0.000 2.716 422 R HA 0.487 4.830 4.340 0.005 0.000 0.271 422 R C -3.138 173.182 176.300 0.033 0.000 1.028 422 R CA -1.927 54.198 56.100 0.041 0.000 0.883 422 R CB 0.505 30.816 30.300 0.019 0.000 1.250 422 R HN -0.188 nan 8.270 nan 0.000 0.465 423 P HA 0.314 nan 4.420 nan 0.000 0.277 423 P C -0.541 176.791 177.300 0.053 0.000 1.240 423 P CA -0.555 62.570 63.100 0.043 0.000 0.798 423 P CB 0.569 32.293 31.700 0.041 0.000 0.979 424 I N 3.097 123.709 120.570 0.070 0.000 2.322 424 I HA 0.185 4.358 4.170 0.005 0.000 0.292 424 I C -1.387 174.816 176.117 0.142 0.000 1.060 424 I CA -1.537 59.832 61.300 0.115 0.000 1.309 424 I CB -0.093 37.916 38.000 0.015 0.000 1.415 424 I HN 0.307 nan 8.210 nan 0.000 0.492 425 P HA 0.000 nan 4.420 nan 0.000 0.216 425 P CA 0.000 63.215 63.100 0.192 0.000 0.800 425 P CB 0.000 31.837 31.700 0.228 0.000 0.726