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 3chw_1_A DATA FIRST_RESID 5 DATA SEQUENCE VQALVIDNGS GMCKAGFAGD DAPRAVFPSI VGRPRHXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IVTNWDDMEK IWHHTFYNEL RVAPEEHPVL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNTPAMYV AIQAVLSLYA SGRTTGIVMD DATA SEQUENCE SGDGVSHTVP IYEGYALPHA ILRLDLAGRD LTDYMMKILT ERGYSFTTTA DATA SEQUENCE EREIVRDIKE KLAYVALDFE AEMQTAASSS ALEKSYELPD GQVITIGNER DATA SEQUENCE FRCPEALFQP SFLGMESAGI HETTYNSIMK CDVDIRKDLY GNVVLSGGTT DATA SEQUENCE MFPGIADRMN KELTALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWISKEEYDE SGPSIVHRKC F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.144 176.094 0.083 0.000 1.182 5 V CA 0.000 62.308 62.300 0.013 0.000 1.235 5 V CB 0.000 31.839 31.823 0.027 0.000 1.184 6 Q N 1.477 121.391 119.800 0.190 0.000 2.267 6 Q HA 0.755 5.118 4.340 0.037 0.000 0.255 6 Q C 0.075 176.252 176.000 0.294 0.000 0.923 6 Q CA 0.673 56.632 55.803 0.260 0.000 0.925 6 Q CB 1.593 30.540 28.738 0.348 0.000 1.195 6 Q HN 0.881 nan 8.270 nan 0.000 0.417 7 A N 3.901 126.847 122.820 0.209 0.000 2.386 7 A HA 0.440 4.783 4.320 0.037 0.000 0.248 7 A C -0.707 176.930 177.584 0.089 0.000 1.082 7 A CA -0.338 51.803 52.037 0.174 0.000 0.789 7 A CB 0.253 19.450 19.000 0.329 0.000 1.025 7 A HN 0.783 nan 8.150 nan 0.000 0.490 8 L N 1.204 122.423 121.223 -0.007 0.000 2.344 8 L HA 0.613 4.976 4.340 0.037 0.000 0.272 8 L C -0.687 176.118 176.870 -0.107 0.000 1.035 8 L CA -0.922 53.828 54.840 -0.150 0.000 0.807 8 L CB 1.531 43.439 42.059 -0.252 0.000 1.237 8 L HN 0.368 nan 8.230 nan 0.000 0.442 9 V N 3.402 123.219 119.914 -0.162 0.000 2.444 9 V HA 0.489 4.631 4.120 0.037 0.000 0.294 9 V C -0.207 175.872 176.094 -0.026 0.000 1.022 9 V CA -0.265 61.891 62.300 -0.240 0.000 0.850 9 V CB 1.851 33.222 31.823 -0.753 0.000 0.992 9 V HN 0.497 nan 8.190 nan 0.000 0.426 10 I N 3.582 124.143 120.570 -0.015 0.000 2.447 10 I HA 0.444 4.637 4.170 0.037 0.000 0.287 10 I C -1.223 174.967 176.117 0.122 0.000 1.023 10 I CA -0.356 60.996 61.300 0.086 0.000 1.083 10 I CB 2.170 40.176 38.000 0.011 0.000 1.245 10 I HN 0.551 nan 8.210 nan 0.000 0.434 11 D N 5.738 126.253 120.400 0.191 0.000 2.461 11 D HA 0.293 4.955 4.640 0.037 0.000 0.240 11 D C -0.724 175.636 176.300 0.101 0.000 1.094 11 D CA -0.340 53.757 54.000 0.162 0.000 0.868 11 D CB 0.717 41.655 40.800 0.230 0.000 1.062 11 D HN 0.403 nan 8.370 nan 0.000 0.530 12 N N 2.245 121.005 118.700 0.101 0.000 2.426 12 N HA 0.583 5.345 4.740 0.037 0.000 0.257 12 N C 0.027 175.545 175.510 0.013 0.000 1.002 12 N CA -0.562 52.513 53.050 0.041 0.000 0.942 12 N CB 1.833 40.367 38.487 0.078 0.000 1.112 12 N HN 0.387 nan 8.380 nan 0.000 0.499 13 G N -0.197 108.589 108.800 -0.024 0.000 2.597 13 G HA2 0.223 4.205 3.960 0.037 0.000 0.317 13 G HA3 0.223 4.205 3.960 0.037 0.000 0.317 13 G C 0.461 175.354 174.900 -0.011 0.000 1.230 13 G CA -0.589 44.506 45.100 -0.009 0.000 0.996 13 G HN 0.453 nan 8.290 nan 0.000 0.490 14 S N -0.444 115.264 115.700 0.012 0.000 2.382 14 S HA -0.075 4.417 4.470 0.037 0.000 0.228 14 S C 2.176 176.839 174.600 0.105 0.000 1.027 14 S CA 1.620 59.845 58.200 0.041 0.000 0.991 14 S CB -0.102 63.112 63.200 0.023 0.000 0.823 14 S HN 0.814 nan 8.310 nan 0.000 0.469 15 G N -0.069 108.771 108.800 0.067 0.000 2.742 15 G HA2 0.305 4.287 3.960 0.037 0.000 0.204 15 G HA3 0.305 4.287 3.960 0.037 0.000 0.204 15 G C 0.274 175.192 174.900 0.031 0.000 1.126 15 G CA -0.030 45.134 45.100 0.106 0.000 0.829 15 G HN 0.207 nan 8.290 nan 0.000 0.574 16 M N 0.461 120.040 119.600 -0.035 0.000 2.393 16 M HA 0.431 4.933 4.480 0.037 0.000 0.316 16 M C -1.114 175.071 176.300 -0.191 0.000 1.087 16 M CA -1.313 53.921 55.300 -0.110 0.000 0.937 16 M CB 1.327 33.888 32.600 -0.065 0.000 1.668 16 M HN 0.046 nan 8.290 nan 0.000 0.438 17 C N 3.775 122.820 119.300 -0.425 0.000 2.358 17 C HA 0.738 5.220 4.460 0.037 0.000 0.342 17 C C -0.502 174.199 174.990 -0.481 0.000 1.234 17 C CA -0.386 58.329 59.018 -0.505 0.000 1.969 17 C CB 0.155 27.405 27.740 -0.817 0.000 2.346 17 C HN 0.801 nan 8.230 nan 0.000 0.525 18 K N 3.932 124.212 120.400 -0.201 0.000 2.463 18 K HA 0.777 5.120 4.320 0.037 0.000 0.255 18 K C -0.712 175.893 176.600 0.008 0.000 0.942 18 K CA 0.044 56.245 56.287 -0.143 0.000 0.814 18 K CB 1.710 34.178 32.500 -0.053 0.000 1.122 18 K HN 0.825 nan 8.250 nan 0.000 0.425 19 A N 1.421 124.206 122.820 -0.058 0.000 2.475 19 A HA 0.956 5.299 4.320 0.037 0.000 0.301 19 A C -0.379 177.267 177.584 0.104 0.000 1.059 19 A CA -0.190 51.933 52.037 0.143 0.000 0.710 19 A CB 1.749 20.801 19.000 0.085 0.000 1.288 19 A HN 0.731 nan 8.150 nan 0.000 0.408 20 G N -0.502 108.513 108.800 0.358 0.000 2.428 20 G HA2 0.547 4.530 3.960 0.037 0.000 0.305 20 G HA3 0.547 4.530 3.960 0.037 0.000 0.305 20 G C -1.762 173.226 174.900 0.147 0.000 1.260 20 G CA -0.588 44.740 45.100 0.380 0.000 0.853 20 G HN 0.608 nan 8.290 nan 0.000 0.480 21 F N 1.312 121.495 119.950 0.387 0.000 2.458 21 F HA 0.680 5.229 4.527 0.037 0.000 0.336 21 F C 0.925 176.773 175.800 0.080 0.000 1.114 21 F CA -0.364 57.728 58.000 0.153 0.000 0.987 21 F CB 2.196 41.252 39.000 0.093 0.000 1.130 21 F HN 0.656 nan 8.300 nan 0.000 0.458 22 A N 2.021 124.884 122.820 0.071 0.000 2.540 22 A HA 0.439 4.781 4.320 0.037 0.000 0.239 22 A C 1.206 178.815 177.584 0.041 0.000 1.061 22 A CA 0.944 52.938 52.037 -0.072 0.000 0.758 22 A CB -0.618 18.325 19.000 -0.095 0.000 0.991 22 A HN 1.513 nan 8.150 nan 0.000 0.502 23 G N 2.035 110.830 108.800 -0.008 0.000 2.397 23 G HA2 -0.197 3.785 3.960 0.037 0.000 0.211 23 G HA3 -0.197 3.785 3.960 0.037 0.000 0.211 23 G C 0.059 175.012 174.900 0.090 0.000 1.077 23 G CA 0.269 45.392 45.100 0.037 0.000 0.649 23 G HN 0.835 nan 8.290 nan 0.000 0.511 24 D N 1.689 122.201 120.400 0.186 0.000 2.400 24 D HA 0.382 5.045 4.640 0.037 0.000 0.238 24 D C 1.346 177.827 176.300 0.301 0.000 1.157 24 D CA 0.510 54.660 54.000 0.249 0.000 0.889 24 D CB 0.742 41.755 40.800 0.355 0.000 1.199 24 D HN 0.448 nan 8.370 nan 0.000 0.436 25 D N -0.532 119.982 120.400 0.190 0.000 2.350 25 D HA 0.111 4.774 4.640 0.037 0.000 0.213 25 D C -0.188 176.197 176.300 0.142 0.000 1.031 25 D CA -0.185 53.917 54.000 0.170 0.000 0.861 25 D CB 0.295 41.147 40.800 0.086 0.000 0.926 25 D HN 0.257 nan 8.370 nan 0.000 0.520 26 A N 0.686 123.511 122.820 0.008 0.000 2.572 26 A HA 0.607 4.949 4.320 0.037 0.000 0.295 26 A C -2.882 174.145 177.584 -0.928 0.000 1.072 26 A CA -1.449 50.380 52.037 -0.346 0.000 0.691 26 A CB 1.592 20.413 19.000 -0.297 0.000 1.291 26 A HN -0.084 nan 8.150 nan 0.000 0.404 27 P HA 0.169 nan 4.420 nan 0.000 0.267 27 P C 0.158 177.032 177.300 -0.710 0.000 1.205 27 P CA 0.037 62.129 63.100 -1.681 0.000 0.765 27 P CB 0.855 31.580 31.700 -1.626 0.000 0.828 28 R N 2.126 122.396 120.500 -0.384 0.000 2.235 28 R HA 0.145 4.507 4.340 0.037 0.000 0.213 28 R C 0.239 176.467 176.300 -0.121 0.000 1.059 28 R CA 0.724 56.733 56.100 -0.151 0.000 0.997 28 R CB 0.154 30.480 30.300 0.043 0.000 0.884 28 R HN 0.620 nan 8.270 nan 0.000 0.462 29 A N 0.105 122.840 122.820 -0.140 0.000 2.429 29 A HA 0.513 4.856 4.320 0.037 0.000 0.289 29 A C -1.417 176.168 177.584 0.002 0.000 1.043 29 A CA -0.605 51.439 52.037 0.011 0.000 0.722 29 A CB 1.885 20.968 19.000 0.138 0.000 1.243 29 A HN -0.009 nan 8.150 nan 0.000 0.415 30 V N 3.308 123.244 119.914 0.037 0.000 2.531 30 V HA 0.823 4.966 4.120 0.037 0.000 0.301 30 V C -0.851 175.310 176.094 0.113 0.000 1.034 30 V CA -0.391 61.886 62.300 -0.039 0.000 0.865 30 V CB 0.844 32.628 31.823 -0.065 0.000 0.995 30 V HN 1.077 nan 8.190 nan 0.000 0.424 31 F N 4.073 124.023 119.950 0.001 0.000 2.678 31 F HA 0.831 5.381 4.527 0.038 0.000 0.308 31 F C -3.128 172.664 175.800 -0.014 0.000 1.118 31 F CA -2.694 55.306 58.000 0.001 0.000 0.959 31 F CB 1.530 40.539 39.000 0.014 0.000 1.305 31 F HN 0.287 nan 8.300 nan 0.000 0.443 32 P HA 0.088 nan 4.420 nan 0.000 0.268 32 P C -0.437 176.851 177.300 -0.020 0.000 1.204 32 P CA -0.074 63.038 63.100 0.021 0.000 0.768 32 P CB 1.209 32.927 31.700 0.030 0.000 0.842 33 S N 3.216 118.836 115.700 -0.134 0.000 4.183 33 S HA 0.255 4.748 4.470 0.037 0.000 0.195 33 S C 0.716 175.098 174.600 -0.364 0.000 1.421 33 S CA -0.361 57.731 58.200 -0.180 0.000 0.920 33 S CB -1.483 61.634 63.200 -0.138 0.000 1.525 33 S HN 0.385 nan 8.310 nan 0.000 0.447 34 I N -2.086 118.295 120.570 -0.315 0.000 2.582 34 I HA 0.746 4.938 4.170 0.037 0.000 0.292 34 I C -0.929 175.054 176.117 -0.224 0.000 1.066 34 I CA -1.291 59.752 61.300 -0.428 0.000 1.053 34 I CB 2.027 39.724 38.000 -0.504 0.000 1.241 34 I HN -0.152 nan 8.210 nan 0.000 0.421 35 V N 4.255 124.055 119.914 -0.189 0.000 2.409 35 V HA 0.770 4.912 4.120 0.037 0.000 0.291 35 V C 0.550 176.609 176.094 -0.059 0.000 1.020 35 V CA -0.327 61.910 62.300 -0.105 0.000 0.848 35 V CB 1.431 33.204 31.823 -0.084 0.000 0.990 35 V HN 0.989 nan 8.190 nan 0.000 0.430 36 G N 4.309 113.104 108.800 -0.008 0.000 2.415 36 G HA2 0.743 4.725 3.960 0.037 0.000 0.327 36 G HA3 0.743 4.725 3.960 0.037 0.000 0.327 36 G C -0.725 174.228 174.900 0.088 0.000 1.182 36 G CA -0.724 44.398 45.100 0.037 0.000 0.924 36 G HN 0.625 nan 8.290 nan 0.000 0.470 37 R N 2.168 122.704 120.500 0.061 0.000 2.686 37 R HA 0.398 4.760 4.340 0.037 0.000 0.286 37 R C -2.757 173.578 176.300 0.058 0.000 0.969 37 R CA -1.771 54.370 56.100 0.068 0.000 0.898 37 R CB 2.600 32.920 30.300 0.033 0.000 1.183 37 R HN 0.298 nan 8.270 nan 0.000 0.456 38 P HA 0.016 nan 4.420 nan 0.000 0.265 38 P C 0.085 177.395 177.300 0.017 0.000 1.193 38 P CA 0.172 63.305 63.100 0.055 0.000 0.765 38 P CB 0.613 32.361 31.700 0.080 0.000 0.823 39 R N 1.277 121.759 120.500 -0.030 0.000 2.127 39 R HA -0.134 4.228 4.340 0.037 0.000 0.238 39 R C 0.615 176.795 176.300 -0.200 0.000 1.134 39 R CA 1.508 57.531 56.100 -0.128 0.000 0.975 39 R CB -0.190 30.005 30.300 -0.174 0.000 0.865 39 R HN 0.695 nan 8.270 nan 0.000 0.447 52 S N -0.489 115.040 115.700 -0.286 0.000 2.543 52 S HA 0.629 5.122 4.470 0.037 0.000 0.273 52 S C -1.707 172.589 174.600 -0.507 0.000 1.152 52 S CA -0.816 57.248 58.200 -0.228 0.000 0.910 52 S CB 0.720 63.852 63.200 -0.113 0.000 1.105 52 S HN 0.187 nan 8.310 nan 0.000 0.465 53 Y N 0.942 121.213 120.300 -0.048 0.000 2.468 53 Y HA 0.776 5.348 4.550 0.037 0.000 0.342 53 Y C -0.067 175.740 175.900 -0.154 0.000 1.021 53 Y CA -1.057 56.995 58.100 -0.081 0.000 1.079 53 Y CB 2.124 40.546 38.460 -0.064 0.000 1.226 53 Y HN 0.652 nan 8.280 nan 0.000 0.460 54 V N 1.540 121.354 119.914 -0.166 0.000 2.823 54 V HA 0.812 4.954 4.120 0.037 0.000 0.312 54 V C 0.442 176.288 176.094 -0.412 0.000 1.072 54 V CA -0.142 61.939 62.300 -0.364 0.000 0.937 54 V CB 1.211 32.640 31.823 -0.658 0.000 1.013 54 V HN 1.104 nan 8.190 nan 0.000 0.430 55 G N 3.229 111.904 108.800 -0.208 0.000 2.514 55 G HA2 -0.242 3.740 3.960 0.037 0.000 0.265 55 G HA3 -0.242 3.740 3.960 0.037 0.000 0.265 55 G C 0.527 175.418 174.900 -0.015 0.000 1.150 55 G CA 0.560 45.629 45.100 -0.052 0.000 0.959 55 G HN 0.626 nan 8.290 nan 0.000 0.556 56 D N 0.578 120.985 120.400 0.011 0.000 2.178 56 D HA -0.035 4.627 4.640 0.037 0.000 0.202 56 D C 2.155 178.455 176.300 -0.000 0.000 0.974 56 D CA 1.343 55.358 54.000 0.026 0.000 0.841 56 D CB -0.074 40.754 40.800 0.046 0.000 0.953 56 D HN 0.582 nan 8.370 nan 0.000 0.478 57 E N 0.437 120.633 120.200 -0.006 0.000 2.106 57 E HA -0.100 4.273 4.350 0.037 0.000 0.192 57 E C 2.040 178.610 176.600 -0.050 0.000 0.984 57 E CA 0.527 56.923 56.400 -0.006 0.000 0.806 57 E CB 0.127 29.873 29.700 0.076 0.000 0.750 57 E HN 0.120 nan 8.360 nan 0.000 0.458 58 A N 0.868 123.675 122.820 -0.022 0.000 1.933 58 A HA -0.237 4.106 4.320 0.037 0.000 0.218 58 A C 2.050 179.604 177.584 -0.050 0.000 1.175 58 A CA 1.653 53.671 52.037 -0.032 0.000 0.628 58 A CB -0.398 18.589 19.000 -0.023 0.000 0.814 58 A HN 0.160 nan 8.150 nan 0.000 0.444 59 Q N -0.065 119.715 119.800 -0.034 0.000 2.172 59 Q HA -0.028 4.334 4.340 0.037 0.000 0.200 59 Q C 2.087 178.073 176.000 -0.022 0.000 0.964 59 Q CA 1.954 57.748 55.803 -0.016 0.000 0.855 59 Q CB -0.434 28.308 28.738 0.006 0.000 0.918 59 Q HN 0.497 nan 8.270 nan 0.000 0.444 60 S N 0.202 115.880 115.700 -0.037 0.000 2.368 60 S HA -0.026 4.467 4.470 0.037 0.000 0.224 60 S C 0.950 175.508 174.600 -0.069 0.000 1.029 60 S CA 1.157 59.331 58.200 -0.044 0.000 0.988 60 S CB -0.030 63.142 63.200 -0.047 0.000 0.838 60 S HN 0.389 nan 8.310 nan 0.000 0.462 61 K N 1.598 121.929 120.400 -0.114 0.000 2.596 61 K HA 0.125 4.467 4.320 0.037 0.000 0.211 61 K C 1.539 178.078 176.600 -0.102 0.000 1.046 61 K CA -0.180 56.020 56.287 -0.146 0.000 1.202 61 K CB 0.123 32.450 32.500 -0.289 0.000 0.925 61 K HN 0.321 nan 8.250 nan 0.000 0.486 62 R N 0.125 120.588 120.500 -0.061 0.000 2.285 62 R HA -0.061 4.302 4.340 0.037 0.000 0.213 62 R C 1.541 177.824 176.300 -0.029 0.000 1.068 62 R CA 1.328 57.407 56.100 -0.035 0.000 1.004 62 R CB -0.326 29.968 30.300 -0.010 0.000 0.873 62 R HN 0.172 nan 8.270 nan 0.000 0.467 63 G N 2.098 110.878 108.800 -0.035 0.000 2.421 63 G HA2 -0.120 3.863 3.960 0.037 0.000 0.217 63 G HA3 -0.120 3.863 3.960 0.037 0.000 0.217 63 G C 1.373 176.253 174.900 -0.033 0.000 1.143 63 G CA 0.749 45.832 45.100 -0.028 0.000 0.784 63 G HN 0.529 nan 8.290 nan 0.000 0.541 64 I N -2.297 118.246 120.570 -0.046 0.000 3.856 64 I HA 0.548 4.741 4.170 0.037 0.000 0.330 64 I C -0.417 175.675 176.117 -0.042 0.000 1.546 64 I CA -0.372 60.902 61.300 -0.043 0.000 1.132 64 I CB 0.335 38.309 38.000 -0.044 0.000 1.157 64 I HN -0.170 nan 8.210 nan 0.000 0.440 65 L N 0.282 121.481 121.223 -0.041 0.000 2.350 65 L HA 0.598 4.960 4.340 0.037 0.000 0.260 65 L C -0.398 176.460 176.870 -0.020 0.000 1.015 65 L CA -0.709 54.117 54.840 -0.023 0.000 0.821 65 L CB 2.531 44.578 42.059 -0.021 0.000 1.370 65 L HN -0.009 nan 8.230 nan 0.000 0.416 66 T N 2.978 117.524 114.554 -0.012 0.000 2.744 66 T HA 0.482 4.855 4.350 0.037 0.000 0.291 66 T C -0.135 174.569 174.700 0.007 0.000 0.957 66 T CA -0.374 61.721 62.100 -0.009 0.000 1.002 66 T CB 0.563 69.421 68.868 -0.017 0.000 0.919 66 T HN 0.225 nan 8.240 nan 0.000 0.468 67 L N 3.828 125.063 121.223 0.020 0.000 2.289 67 L HA 0.511 4.874 4.340 0.037 0.000 0.285 67 L C 0.393 177.298 176.870 0.059 0.000 1.049 67 L CA -0.565 54.291 54.840 0.027 0.000 0.804 67 L CB 1.139 43.231 42.059 0.054 0.000 1.195 67 L HN 0.451 nan 8.230 nan 0.000 0.428 68 K N 2.433 122.839 120.400 0.010 0.000 2.318 68 K HA 0.457 4.800 4.320 0.037 0.000 0.249 68 K C -1.562 175.022 176.600 -0.026 0.000 0.942 68 K CA -0.611 55.702 56.287 0.043 0.000 0.808 68 K CB 2.160 34.663 32.500 0.005 0.000 1.189 68 K HN 0.247 nan 8.250 nan 0.000 0.428 69 Y N 2.994 123.264 120.300 -0.050 0.000 2.575 69 Y HA 0.205 4.778 4.550 0.037 0.000 0.326 69 Y C -1.613 174.231 175.900 -0.093 0.000 0.979 69 Y CA -1.951 56.111 58.100 -0.064 0.000 1.286 69 Y CB 1.217 39.645 38.460 -0.053 0.000 1.093 69 Y HN 0.524 nan 8.280 nan 0.000 0.501 70 P HA -0.001 nan 4.420 nan 0.000 0.237 70 P C -0.071 177.132 177.300 -0.162 0.000 1.178 70 P CA 1.111 64.135 63.100 -0.127 0.000 0.766 70 P CB 0.824 32.404 31.700 -0.200 0.000 0.876 71 I N 0.239 120.756 120.570 -0.090 0.000 2.378 71 I HA 0.290 4.483 4.170 0.037 0.000 0.291 71 I C 0.550 176.654 176.117 -0.021 0.000 0.992 71 I CA -0.626 60.621 61.300 -0.089 0.000 1.154 71 I CB 1.893 39.841 38.000 -0.086 0.000 1.315 71 I HN -0.183 nan 8.210 nan 0.000 0.448 75 I N 2.463 123.037 120.570 0.006 0.000 2.404 75 I HA 0.429 4.622 4.170 0.037 0.000 0.293 75 I C 0.389 176.440 176.117 -0.109 0.000 0.992 75 I CA -1.067 60.223 61.300 -0.017 0.000 1.149 75 I CB 1.571 39.581 38.000 0.015 0.000 1.315 75 I HN -0.253 nan 8.210 nan 0.000 0.446 76 V N 5.733 125.521 119.914 -0.209 0.000 2.529 76 V HA 0.061 4.204 4.120 0.037 0.000 0.292 76 V C 1.432 177.262 176.094 -0.440 0.000 1.028 76 V CA 0.463 62.473 62.300 -0.482 0.000 1.074 76 V CB 0.610 31.812 31.823 -1.034 0.000 0.958 76 V HN 1.008 nan 8.190 nan 0.000 0.481 77 T N -0.195 114.141 114.554 -0.362 0.000 3.003 77 T HA 0.175 4.548 4.350 0.037 0.000 0.261 77 T C 0.502 175.069 174.700 -0.222 0.000 1.003 77 T CA -0.170 61.794 62.100 -0.225 0.000 0.917 77 T CB 0.064 68.864 68.868 -0.112 0.000 1.084 77 T HN 0.498 nan 8.240 nan 0.000 0.522 78 N N -0.357 118.145 118.700 -0.331 0.000 2.581 78 N HA 0.230 4.993 4.740 0.037 0.000 0.279 78 N C -0.725 174.639 175.510 -0.243 0.000 1.124 78 N CA -0.648 52.283 53.050 -0.198 0.000 0.833 78 N CB 0.928 39.351 38.487 -0.107 0.000 1.338 78 N HN 0.262 nan 8.380 nan 0.000 0.533 79 W N 1.637 122.939 121.300 0.003 0.000 2.467 79 W HA 0.011 4.693 4.660 0.037 0.000 0.275 79 W C 1.449 177.975 176.519 0.012 0.000 1.239 79 W CA 0.120 57.471 57.345 0.010 0.000 1.266 79 W CB 0.447 29.939 29.460 0.054 0.000 1.112 79 W HN 0.479 nan 8.180 nan 0.000 0.576 80 D N 0.247 120.767 120.400 0.200 0.000 2.117 80 D HA -0.170 4.492 4.640 0.037 0.000 0.198 80 D C 1.476 177.818 176.300 0.069 0.000 0.982 80 D CA 1.484 55.560 54.000 0.127 0.000 0.828 80 D CB -0.587 40.264 40.800 0.085 0.000 0.967 80 D HN 0.100 nan 8.370 nan 0.000 0.464 81 D N 0.191 120.596 120.400 0.009 0.000 2.097 81 D HA -0.139 4.524 4.640 0.037 0.000 0.195 81 D C 1.994 178.239 176.300 -0.093 0.000 0.989 81 D CA 0.630 54.602 54.000 -0.046 0.000 0.827 81 D CB -0.266 40.485 40.800 -0.083 0.000 0.966 81 D HN 0.082 nan 8.370 nan 0.000 0.456 82 M N 0.903 120.405 119.600 -0.165 0.000 2.080 82 M HA -0.152 4.351 4.480 0.037 0.000 0.260 82 M C 1.859 177.997 176.300 -0.270 0.000 1.068 82 M CA 1.551 56.625 55.300 -0.376 0.000 1.109 82 M CB -0.249 32.030 32.600 -0.536 0.000 1.342 82 M HN -0.042 nan 8.290 nan 0.000 0.405 83 E N -0.575 119.685 120.200 0.100 0.000 2.118 83 E HA -0.234 4.139 4.350 0.037 0.000 0.195 83 E C 1.793 178.644 176.600 0.418 0.000 0.992 83 E CA 1.178 57.821 56.400 0.405 0.000 0.804 83 E CB 0.074 29.983 29.700 0.348 0.000 0.741 83 E HN 0.411 nan 8.360 nan 0.000 0.458 84 K N 0.170 120.699 120.400 0.214 0.000 2.097 84 K HA -0.109 4.234 4.320 0.037 0.000 0.205 84 K C 2.187 178.917 176.600 0.215 0.000 1.050 84 K CA 0.712 57.122 56.287 0.204 0.000 0.938 84 K CB -0.186 32.358 32.500 0.073 0.000 0.718 84 K HN 0.282 nan 8.250 nan 0.000 0.442 85 I N -0.210 120.407 120.570 0.078 0.000 2.142 85 I HA -0.286 3.907 4.170 0.037 0.000 0.240 85 I C 2.334 178.566 176.117 0.192 0.000 1.078 85 I CA 1.149 62.492 61.300 0.071 0.000 1.343 85 I CB -0.294 37.651 38.000 -0.092 0.000 1.046 85 I HN 0.205 nan 8.210 nan 0.000 0.405 86 W N 0.591 121.961 121.300 0.116 0.000 2.317 86 W HA -0.256 4.426 4.660 0.037 0.000 0.318 86 W C 2.729 179.167 176.519 -0.135 0.000 1.227 86 W CA 1.534 58.796 57.345 -0.137 0.000 1.269 86 W CB -1.638 27.783 29.460 -0.064 0.000 1.155 86 W HN 0.337 nan 8.180 nan 0.000 0.484 87 H N -0.680 118.714 119.070 0.539 0.000 2.289 87 H HA -0.260 4.319 4.556 0.037 0.000 0.294 87 H C 2.187 177.777 175.328 0.438 0.000 1.095 87 H CA 2.602 59.039 56.048 0.649 0.000 1.256 87 H CB -0.687 29.461 29.762 0.644 0.000 1.359 87 H HN 0.213 nan 8.280 nan 0.000 0.487 88 H N -0.159 119.123 119.070 0.355 0.000 2.353 88 H HA -0.112 4.466 4.556 0.037 0.000 0.298 88 H C 2.123 177.438 175.328 -0.021 0.000 1.103 88 H CA 2.581 58.715 56.048 0.143 0.000 1.293 88 H CB -0.094 29.685 29.762 0.029 0.000 1.372 88 H HN 0.294 nan 8.280 nan 0.000 0.501 89 T N 0.059 114.607 114.554 -0.011 0.000 2.674 89 T HA -0.142 4.230 4.350 0.037 0.000 0.265 89 T C 1.606 176.132 174.700 -0.290 0.000 1.039 89 T CA 1.544 63.550 62.100 -0.157 0.000 1.150 89 T CB -0.445 68.311 68.868 -0.186 0.000 0.864 89 T HN 0.184 nan 8.240 nan 0.000 0.427 90 F N 0.235 120.028 119.950 -0.261 0.000 2.084 90 F HA 0.045 4.594 4.527 0.037 0.000 0.296 90 F C 2.188 177.680 175.800 -0.513 0.000 1.111 90 F CA 0.706 58.410 58.000 -0.495 0.000 1.224 90 F CB -1.033 37.502 39.000 -0.775 0.000 0.991 90 F HN 0.180 nan 8.300 nan 0.000 0.471 91 Y N -0.430 119.830 120.300 -0.067 0.000 2.314 91 Y HA -0.026 4.547 4.550 0.038 0.000 0.294 91 Y C 2.013 177.836 175.900 -0.128 0.000 1.119 91 Y CA 1.335 59.371 58.100 -0.106 0.000 1.179 91 Y CB -0.893 37.471 38.460 -0.161 0.000 1.025 91 Y HN 0.093 nan 8.280 nan 0.000 0.541 92 N N -0.942 117.683 118.700 -0.126 0.000 2.436 92 N HA -0.063 4.700 4.740 0.037 0.000 0.178 92 N C 1.456 176.797 175.510 -0.281 0.000 1.026 92 N CA 0.644 53.540 53.050 -0.257 0.000 0.880 92 N CB 0.170 38.343 38.487 -0.523 0.000 1.061 92 N HN 0.186 nan 8.380 nan 0.000 0.434 93 E N 0.843 120.835 120.200 -0.347 0.000 2.102 93 E HA 0.072 4.445 4.350 0.037 0.000 0.190 93 E C 1.759 178.308 176.600 -0.085 0.000 0.971 93 E CA 0.644 56.916 56.400 -0.213 0.000 0.821 93 E CB 0.273 29.847 29.700 -0.211 0.000 0.777 93 E HN 0.355 nan 8.360 nan 0.000 0.460 94 L N -0.041 121.130 121.223 -0.087 0.000 2.463 94 L HA 0.197 4.559 4.340 0.037 0.000 0.219 94 L C 0.234 177.123 176.870 0.032 0.000 1.088 94 L CA -0.061 54.768 54.840 -0.019 0.000 0.849 94 L CB 0.200 42.169 42.059 -0.150 0.000 1.012 94 L HN -0.053 nan 8.230 nan 0.000 0.468 95 R N 0.734 121.221 120.500 -0.022 0.000 3.267 95 R HA -0.123 4.239 4.340 0.037 0.000 0.254 95 R C -0.670 175.645 176.300 0.025 0.000 0.993 95 R CA 0.603 56.711 56.100 0.013 0.000 0.670 95 R CB -2.355 27.966 30.300 0.035 0.000 1.125 95 R HN 0.323 nan 8.270 nan 0.000 0.434 96 V N -3.719 116.161 119.914 -0.056 0.000 3.126 96 V HA 0.962 5.105 4.120 0.037 0.000 0.314 96 V C 0.066 176.059 176.094 -0.169 0.000 1.138 96 V CA -0.709 61.563 62.300 -0.047 0.000 1.034 96 V CB 2.452 34.175 31.823 -0.168 0.000 1.075 96 V HN 0.290 nan 8.190 nan 0.000 0.442 97 A N 2.013 124.803 122.820 -0.050 0.000 2.271 97 A HA 0.797 5.139 4.320 0.037 0.000 0.317 97 A C -1.433 176.041 177.584 -0.184 0.000 1.245 97 A CA -1.729 50.222 52.037 -0.143 0.000 0.857 97 A CB 0.989 19.994 19.000 0.008 0.000 1.175 97 A HN 0.774 nan 8.150 nan 0.000 0.512 98 P HA -0.170 nan 4.420 nan 0.000 0.225 98 P C 0.851 177.947 177.300 -0.340 0.000 1.148 98 P CA 1.052 63.745 63.100 -0.679 0.000 0.779 98 P CB 0.268 31.109 31.700 -1.432 0.000 0.780 99 E N 0.936 121.012 120.200 -0.206 0.000 2.511 99 E HA -0.133 4.239 4.350 0.037 0.000 0.196 99 E C 0.957 177.456 176.600 -0.169 0.000 1.066 99 E CA 0.782 57.093 56.400 -0.148 0.000 0.871 99 E CB -0.434 29.218 29.700 -0.080 0.000 0.863 99 E HN 0.360 nan 8.360 nan 0.000 0.520 100 E N -0.016 120.054 120.200 -0.216 0.000 2.476 100 E HA 0.097 4.470 4.350 0.037 0.000 0.199 100 E C -0.195 176.040 176.600 -0.608 0.000 1.021 100 E CA 0.026 56.192 56.400 -0.390 0.000 0.907 100 E CB 0.336 29.769 29.700 -0.444 0.000 0.974 100 E HN 0.345 nan 8.360 nan 0.000 0.489 101 H N 0.593 119.548 119.070 -0.193 0.000 2.589 101 H HA 0.267 4.845 4.556 0.037 0.000 0.351 101 H C -2.575 172.573 175.328 -0.300 0.000 1.074 101 H CA -2.553 53.376 56.048 -0.200 0.000 1.203 101 H CB 1.504 31.178 29.762 -0.147 0.000 1.558 101 H HN -0.074 nan 8.280 nan 0.000 0.522 102 P HA 0.003 nan 4.420 nan 0.000 0.268 102 P C -0.281 176.833 177.300 -0.310 0.000 1.205 102 P CA -0.203 62.516 63.100 -0.635 0.000 0.771 102 P CB 0.846 31.706 31.700 -1.400 0.000 0.858 103 V N 4.470 124.278 119.914 -0.177 0.000 2.407 103 V HA 0.234 4.376 4.120 0.037 0.000 0.291 103 V C 0.003 176.270 176.094 0.289 0.000 1.018 103 V CA -0.761 61.561 62.300 0.036 0.000 0.842 103 V CB 1.499 33.276 31.823 -0.077 0.000 0.996 103 V HN 0.375 nan 8.190 nan 0.000 0.426 104 L N 7.114 128.509 121.223 0.286 0.000 2.260 104 L HA 0.588 4.951 4.340 0.037 0.000 0.289 104 L C -0.599 176.306 176.870 0.059 0.000 1.057 104 L CA 0.479 55.447 54.840 0.214 0.000 0.811 104 L CB 0.619 42.694 42.059 0.027 0.000 1.184 104 L HN 0.527 nan 8.230 nan 0.000 0.429 105 L N 3.916 125.184 121.223 0.075 0.000 2.331 105 L HA 0.648 5.010 4.340 0.037 0.000 0.275 105 L C 0.489 177.406 176.870 0.078 0.000 1.022 105 L CA -0.673 54.197 54.840 0.049 0.000 0.812 105 L CB 1.929 43.998 42.059 0.017 0.000 1.257 105 L HN 0.705 nan 8.230 nan 0.000 0.435 106 T N -1.188 113.422 114.554 0.093 0.000 2.928 106 T HA 0.626 4.998 4.350 0.037 0.000 0.284 106 T C -0.574 174.193 174.700 0.113 0.000 1.008 106 T CA -0.688 61.465 62.100 0.088 0.000 1.057 106 T CB 1.743 70.653 68.868 0.072 0.000 1.018 106 T HN 0.776 nan 8.240 nan 0.000 0.493 107 E N 1.010 121.262 120.200 0.087 0.000 2.383 107 E HA 0.624 4.996 4.350 0.037 0.000 0.275 107 E C -0.805 175.819 176.600 0.040 0.000 0.918 107 E CA -1.550 54.903 56.400 0.088 0.000 0.764 107 E CB 1.767 31.529 29.700 0.104 0.000 1.252 107 E HN 0.881 nan 8.360 nan 0.000 0.449 108 A N 2.621 125.457 122.820 0.027 0.000 2.483 108 A HA 0.368 4.711 4.320 0.037 0.000 0.238 108 A C -2.187 175.336 177.584 -0.102 0.000 1.070 108 A CA -1.049 50.960 52.037 -0.047 0.000 0.770 108 A CB -0.542 18.452 19.000 -0.010 0.000 1.008 108 A HN 0.501 nan 8.150 nan 0.000 0.497 109 P HA 0.175 nan 4.420 nan 0.000 0.264 109 P C 0.181 177.399 177.300 -0.135 0.000 1.183 109 P CA 0.381 63.329 63.100 -0.253 0.000 0.763 109 P CB 0.112 31.497 31.700 -0.525 0.000 0.807 110 L N -1.730 119.480 121.223 -0.022 0.000 4.089 110 L HA -0.256 4.106 4.340 0.037 0.000 0.408 110 L C 0.451 177.356 176.870 0.058 0.000 1.184 110 L CA -0.071 54.789 54.840 0.034 0.000 0.947 110 L CB -2.070 40.022 42.059 0.056 0.000 2.066 110 L HN 0.471 nan 8.230 nan 0.000 0.851 111 N N 2.019 120.758 118.700 0.064 0.000 2.447 111 N HA 0.214 4.976 4.740 0.037 0.000 0.263 111 N C -2.085 173.494 175.510 0.115 0.000 1.226 111 N CA -0.842 52.267 53.050 0.098 0.000 0.906 111 N CB 0.667 39.223 38.487 0.115 0.000 1.060 111 N HN -0.012 nan 8.380 nan 0.000 0.468 112 P HA -0.010 nan 4.420 nan 0.000 0.264 112 P C 0.304 177.697 177.300 0.155 0.000 1.183 112 P CA 0.119 63.291 63.100 0.120 0.000 0.763 112 P CB 0.508 32.284 31.700 0.126 0.000 0.807 113 K N 2.568 123.045 120.400 0.127 0.000 2.127 113 K HA -0.230 4.112 4.320 0.037 0.000 0.208 113 K C 1.886 178.641 176.600 0.259 0.000 1.047 113 K CA 1.981 58.385 56.287 0.193 0.000 0.927 113 K CB -0.486 32.013 32.500 -0.001 0.000 0.716 113 K HN 0.483 nan 8.250 nan 0.000 0.450 114 A N 1.522 124.451 122.820 0.182 0.000 1.969 114 A HA -0.176 4.166 4.320 0.037 0.000 0.218 114 A C 1.707 179.393 177.584 0.170 0.000 1.169 114 A CA 1.695 53.828 52.037 0.160 0.000 0.635 114 A CB -0.478 18.603 19.000 0.136 0.000 0.810 114 A HN 0.272 nan 8.150 nan 0.000 0.445 115 N N -0.039 118.820 118.700 0.266 0.000 2.120 115 N HA -0.132 4.630 4.740 0.037 0.000 0.188 115 N C 1.813 177.510 175.510 0.312 0.000 1.024 115 N CA 1.613 54.918 53.050 0.424 0.000 0.852 115 N CB -0.315 38.449 38.487 0.461 0.000 1.003 115 N HN 0.540 nan 8.380 nan 0.000 0.424 116 R N 0.742 121.388 120.500 0.243 0.000 2.096 116 R HA -0.077 4.285 4.340 0.037 0.000 0.235 116 R C 1.801 178.152 176.300 0.085 0.000 1.127 116 R CA 1.188 57.396 56.100 0.181 0.000 0.968 116 R CB -0.310 30.105 30.300 0.192 0.000 0.861 116 R HN 0.436 nan 8.270 nan 0.000 0.440 117 E N 0.731 120.966 120.200 0.058 0.000 2.072 117 E HA -0.179 4.193 4.350 0.037 0.000 0.191 117 E C 1.938 178.519 176.600 -0.032 0.000 0.985 117 E CA 0.939 57.339 56.400 0.000 0.000 0.801 117 E CB 0.076 29.790 29.700 0.024 0.000 0.750 117 E HN 0.028 nan 8.360 nan 0.000 0.452 118 K N 1.078 121.392 120.400 -0.143 0.000 2.057 118 K HA -0.143 4.200 4.320 0.037 0.000 0.207 118 K C 1.959 178.349 176.600 -0.350 0.000 1.049 118 K CA 1.495 57.531 56.287 -0.417 0.000 0.931 118 K CB -0.125 31.789 32.500 -0.978 0.000 0.714 118 K HN 0.082 nan 8.250 nan 0.000 0.440 119 M N -0.576 118.954 119.600 -0.118 0.000 2.149 119 M HA -0.156 4.346 4.480 0.037 0.000 0.261 119 M C 1.919 178.231 176.300 0.021 0.000 1.064 119 M CA 2.060 57.455 55.300 0.158 0.000 1.102 119 M CB -0.871 31.932 32.600 0.340 0.000 1.369 119 M HN 0.017 nan 8.290 nan 0.000 0.408 120 T N 0.226 114.797 114.554 0.028 0.000 2.701 120 T HA -0.199 4.174 4.350 0.037 0.000 0.263 120 T C 1.842 176.565 174.700 0.038 0.000 1.040 120 T CA 1.692 63.832 62.100 0.067 0.000 1.147 120 T CB -0.356 68.623 68.868 0.184 0.000 0.865 120 T HN 0.498 nan 8.240 nan 0.000 0.426 121 Q N 0.488 120.334 119.800 0.078 0.000 2.077 121 Q HA -0.146 4.217 4.340 0.037 0.000 0.206 121 Q C 2.296 178.283 176.000 -0.022 0.000 0.989 121 Q CA 1.646 57.485 55.803 0.060 0.000 0.853 121 Q CB -0.404 28.399 28.738 0.109 0.000 0.907 121 Q HN 0.541 nan 8.270 nan 0.000 0.418 122 I N 0.145 120.714 120.570 -0.001 0.000 2.179 122 I HA -0.316 3.877 4.170 0.037 0.000 0.242 122 I C 2.462 178.621 176.117 0.071 0.000 1.088 122 I CA 0.884 62.225 61.300 0.067 0.000 1.357 122 I CB -0.271 37.882 38.000 0.256 0.000 1.051 122 I HN 0.366 nan 8.210 nan 0.000 0.409 123 M N -0.289 119.289 119.600 -0.036 0.000 2.080 123 M HA -0.215 4.287 4.480 0.037 0.000 0.260 123 M C 2.369 178.523 176.300 -0.243 0.000 1.068 123 M CA 2.121 57.328 55.300 -0.156 0.000 1.109 123 M CB -1.125 31.202 32.600 -0.455 0.000 1.342 123 M HN 0.148 nan 8.290 nan 0.000 0.405 124 F N 0.087 119.880 119.950 -0.263 0.000 2.270 124 F HA -0.042 4.507 4.527 0.037 0.000 0.295 124 F C 2.373 178.020 175.800 -0.255 0.000 1.087 124 F CA 0.979 58.753 58.000 -0.377 0.000 1.365 124 F CB -0.350 38.111 39.000 -0.898 0.000 1.056 124 F HN 0.262 nan 8.300 nan 0.000 0.506 125 E N -1.325 118.845 120.200 -0.050 0.000 2.251 125 E HA -0.020 4.353 4.350 0.037 0.000 0.194 125 E C 1.852 178.426 176.600 -0.043 0.000 0.964 125 E CA 1.098 57.492 56.400 -0.009 0.000 0.868 125 E CB 0.053 29.771 29.700 0.031 0.000 0.828 125 E HN 0.212 nan 8.360 nan 0.000 0.481 126 T N 0.149 114.640 114.554 -0.104 0.000 2.925 126 T HA 0.030 4.402 4.350 0.037 0.000 0.245 126 T C 1.074 175.599 174.700 -0.292 0.000 1.025 126 T CA 0.595 62.547 62.100 -0.245 0.000 1.149 126 T CB -0.073 68.552 68.868 -0.404 0.000 0.866 126 T HN 0.024 nan 8.240 nan 0.000 0.437 127 F N 1.409 121.358 119.950 -0.001 0.000 2.765 127 F HA 0.369 4.919 4.527 0.038 0.000 0.302 127 F C 1.147 176.857 175.800 -0.149 0.000 1.111 127 F CA -0.513 57.441 58.000 -0.077 0.000 1.359 127 F CB -0.623 38.276 39.000 -0.168 0.000 1.097 127 F HN 0.044 nan 8.300 nan 0.000 0.577 128 N N 1.171 119.884 118.700 0.022 0.000 2.727 128 N HA -0.193 4.570 4.740 0.037 0.000 0.249 128 N C -0.082 175.388 175.510 -0.066 0.000 1.048 128 N CA 0.888 53.936 53.050 -0.004 0.000 0.714 128 N CB -1.335 37.154 38.487 0.004 0.000 0.959 128 N HN 0.373 nan 8.380 nan 0.000 0.544 129 T N -2.312 112.140 114.554 -0.170 0.000 2.940 129 T HA 0.245 4.618 4.350 0.037 0.000 0.309 129 T C -1.065 173.545 174.700 -0.150 0.000 1.056 129 T CA -0.789 61.146 62.100 -0.275 0.000 1.137 129 T CB 1.490 70.079 68.868 -0.465 0.000 0.976 129 T HN 0.037 nan 8.240 nan 0.000 0.547 130 P HA 0.244 nan 4.420 nan 0.000 0.227 130 P C 0.162 177.453 177.300 -0.015 0.000 1.161 130 P CA 0.461 63.521 63.100 -0.068 0.000 0.788 130 P CB 0.127 31.735 31.700 -0.153 0.000 0.822 131 A N -0.605 122.120 122.820 -0.158 0.000 2.599 131 A HA 0.736 5.078 4.320 0.037 0.000 0.294 131 A C -1.237 176.201 177.584 -0.243 0.000 1.055 131 A CA -0.552 51.407 52.037 -0.130 0.000 0.683 131 A CB 0.989 19.712 19.000 -0.463 0.000 1.278 131 A HN 0.066 nan 8.150 nan 0.000 0.412 132 M N -0.016 119.661 119.600 0.128 0.000 2.682 132 M HA 0.864 5.366 4.480 0.037 0.000 0.272 132 M C -1.536 175.111 176.300 0.578 0.000 1.232 132 M CA -0.499 54.951 55.300 0.250 0.000 0.849 132 M CB 1.368 33.842 32.600 -0.209 0.000 1.695 132 M HN 1.251 nan 8.290 nan 0.000 0.481 133 Y N 0.211 120.725 120.300 0.356 0.000 2.552 133 Y HA 0.800 5.372 4.550 0.037 0.000 0.337 133 Y C -2.049 173.931 175.900 0.134 0.000 1.094 133 Y CA -0.897 57.328 58.100 0.209 0.000 1.028 133 Y CB 2.184 40.718 38.460 0.122 0.000 1.321 133 Y HN 0.769 nan 8.280 nan 0.000 0.456 134 V N 4.684 124.378 119.914 -0.367 0.000 2.378 134 V HA 0.842 4.984 4.120 0.037 0.000 0.288 134 V C -0.399 175.592 176.094 -0.171 0.000 1.016 134 V CA -0.494 61.713 62.300 -0.155 0.000 0.840 134 V CB 0.981 32.751 31.823 -0.088 0.000 0.994 134 V HN 0.872 nan 8.190 nan 0.000 0.431 135 A N 5.398 128.269 122.820 0.085 0.000 2.330 135 A HA 0.854 5.196 4.320 0.037 0.000 0.327 135 A C -0.375 177.256 177.584 0.078 0.000 1.155 135 A CA -0.703 51.419 52.037 0.142 0.000 0.803 135 A CB 0.659 19.770 19.000 0.185 0.000 1.208 135 A HN 0.799 nan 8.150 nan 0.000 0.477 136 I N 2.146 122.760 120.570 0.073 0.000 2.710 136 I HA -0.100 4.093 4.170 0.037 0.000 0.286 136 I C 1.591 177.730 176.117 0.037 0.000 1.181 136 I CA 0.319 61.646 61.300 0.046 0.000 1.430 136 I CB 0.556 38.579 38.000 0.039 0.000 1.367 136 I HN 0.903 nan 8.210 nan 0.000 0.577 137 Q N 4.683 124.495 119.800 0.020 0.000 2.030 137 Q HA -0.244 4.119 4.340 0.037 0.000 0.204 137 Q C 2.266 178.284 176.000 0.030 0.000 0.986 137 Q CA 2.233 58.052 55.803 0.027 0.000 0.843 137 Q CB -0.226 28.526 28.738 0.025 0.000 0.904 137 Q HN 0.907 nan 8.270 nan 0.000 0.420 138 A N 0.111 122.939 122.820 0.014 0.000 2.024 138 A HA -0.154 4.188 4.320 0.037 0.000 0.220 138 A C 2.292 179.894 177.584 0.030 0.000 1.164 138 A CA 1.355 53.404 52.037 0.021 0.000 0.643 138 A CB -0.654 18.351 19.000 0.009 0.000 0.806 138 A HN 0.235 nan 8.150 nan 0.000 0.451 139 V N 0.146 120.084 119.914 0.040 0.000 2.295 139 V HA -0.263 3.879 4.120 0.037 0.000 0.246 139 V C 2.520 178.699 176.094 0.142 0.000 1.049 139 V CA 1.923 64.258 62.300 0.058 0.000 1.024 139 V CB -0.792 31.073 31.823 0.071 0.000 0.648 139 V HN 0.604 nan 8.190 nan 0.000 0.447 140 L N -0.100 121.203 121.223 0.134 0.000 2.127 140 L HA -0.190 4.172 4.340 0.037 0.000 0.211 140 L C 2.594 179.535 176.870 0.118 0.000 1.089 140 L CA 1.640 56.556 54.840 0.127 0.000 0.757 140 L CB -0.708 41.359 42.059 0.013 0.000 0.899 140 L HN 0.315 nan 8.230 nan 0.000 0.434 141 S N -0.027 115.721 115.700 0.080 0.000 2.368 141 S HA -0.153 4.340 4.470 0.037 0.000 0.224 141 S C 1.868 176.498 174.600 0.049 0.000 1.029 141 S CA 1.020 59.259 58.200 0.065 0.000 0.988 141 S CB -0.274 62.956 63.200 0.049 0.000 0.838 141 S HN 0.222 nan 8.310 nan 0.000 0.462 142 L N 0.767 122.001 121.223 0.019 0.000 2.042 142 L HA -0.099 4.264 4.340 0.037 0.000 0.210 142 L C 1.884 178.712 176.870 -0.071 0.000 1.076 142 L CA 1.760 56.572 54.840 -0.047 0.000 0.749 142 L CB -0.797 41.197 42.059 -0.108 0.000 0.893 142 L HN 0.304 nan 8.230 nan 0.000 0.432 143 Y N -0.699 119.572 120.300 -0.049 0.000 2.151 143 Y HA -0.319 4.258 4.550 0.045 0.000 0.284 143 Y C 2.483 178.355 175.900 -0.046 0.000 1.166 143 Y CA 1.647 59.707 58.100 -0.066 0.000 1.163 143 Y CB -0.571 37.827 38.460 -0.104 0.000 0.974 143 Y HN 0.328 nan 8.280 nan 0.000 0.511 144 A N -0.696 122.203 122.820 0.131 0.000 2.015 144 A HA -0.167 4.176 4.320 0.037 0.000 0.219 144 A C 2.207 179.826 177.584 0.058 0.000 1.163 144 A CA 1.664 53.751 52.037 0.084 0.000 0.646 144 A CB -0.887 18.163 19.000 0.084 0.000 0.806 144 A HN 0.452 nan 8.150 nan 0.000 0.448 145 S N -1.833 113.892 115.700 0.041 0.000 2.603 145 S HA 0.372 4.865 4.470 0.037 0.000 0.220 145 S C 1.332 175.939 174.600 0.012 0.000 0.967 145 S CA 1.001 59.216 58.200 0.026 0.000 0.920 145 S CB -0.369 62.842 63.200 0.019 0.000 0.773 145 S HN 1.891 nan 8.310 nan 0.000 0.529 146 G N 0.762 109.567 108.800 0.009 0.000 2.143 146 G HA2 -0.247 3.736 3.960 0.037 0.000 0.249 146 G HA3 -0.247 3.736 3.960 0.037 0.000 0.249 146 G C 0.071 174.948 174.900 -0.037 0.000 0.981 146 G CA 0.059 45.158 45.100 -0.002 0.000 0.665 146 G HN 0.633 nan 8.290 nan 0.000 0.528 147 R N -1.095 119.359 120.500 -0.077 0.000 2.856 147 R HA 0.760 5.122 4.340 0.037 0.000 0.258 147 R C 1.533 177.702 176.300 -0.218 0.000 1.066 147 R CA -0.042 55.995 56.100 -0.105 0.000 1.045 147 R CB 0.984 31.244 30.300 -0.067 0.000 1.178 147 R HN 0.257 nan 8.270 nan 0.000 0.499 148 T N -4.109 110.335 114.554 -0.182 0.000 2.954 148 T HA 0.170 4.543 4.350 0.037 0.000 0.252 148 T C 0.356 174.962 174.700 -0.157 0.000 0.983 148 T CA 0.025 61.977 62.100 -0.247 0.000 0.941 148 T CB 0.565 69.312 68.868 -0.203 0.000 1.141 148 T HN 0.401 nan 8.240 nan 0.000 0.500 149 T N 1.138 115.652 114.554 -0.067 0.000 2.881 149 T HA 0.738 5.110 4.350 0.037 0.000 0.290 149 T C -0.213 174.496 174.700 0.015 0.000 1.000 149 T CA -0.232 61.879 62.100 0.019 0.000 0.978 149 T CB 1.652 70.587 68.868 0.112 0.000 0.997 149 T HN 0.739 nan 8.240 nan 0.000 0.443 150 G N 1.531 110.343 108.800 0.020 0.000 2.315 150 G HA2 0.477 4.459 3.960 0.037 0.000 0.294 150 G HA3 0.477 4.459 3.960 0.037 0.000 0.294 150 G C -2.158 172.742 174.900 -0.001 0.000 1.300 150 G CA -0.810 44.295 45.100 0.009 0.000 0.843 150 G HN 0.831 nan 8.290 nan 0.000 0.527 151 I N 0.354 120.919 120.570 -0.008 0.000 2.404 151 I HA 0.699 4.891 4.170 0.037 0.000 0.293 151 I C -0.615 175.504 176.117 0.003 0.000 0.992 151 I CA -1.019 60.273 61.300 -0.014 0.000 1.149 151 I CB 1.772 39.746 38.000 -0.043 0.000 1.315 151 I HN 0.339 nan 8.210 nan 0.000 0.446 152 V N 8.169 128.087 119.914 0.006 0.000 2.435 152 V HA 0.436 4.578 4.120 0.037 0.000 0.290 152 V C 0.012 176.122 176.094 0.026 0.000 1.030 152 V CA -0.611 61.700 62.300 0.018 0.000 0.881 152 V CB 1.589 33.422 31.823 0.018 0.000 0.983 152 V HN 0.648 nan 8.190 nan 0.000 0.445 153 M N 4.681 124.300 119.600 0.031 0.000 2.036 153 M HA 0.433 4.935 4.480 0.037 0.000 0.337 153 M C -1.137 175.183 176.300 0.035 0.000 1.012 153 M CA -0.416 54.903 55.300 0.032 0.000 0.962 153 M CB 0.673 33.290 32.600 0.029 0.000 1.423 153 M HN 0.664 nan 8.290 nan 0.000 0.405 154 D N 2.335 122.764 120.400 0.049 0.000 2.280 154 D HA 0.386 5.049 4.640 0.037 0.000 0.236 154 D C -1.337 174.991 176.300 0.046 0.000 1.082 154 D CA 0.396 54.426 54.000 0.051 0.000 0.834 154 D CB 1.190 42.032 40.800 0.070 0.000 1.100 154 D HN 0.509 nan 8.370 nan 0.000 0.486 155 S N 2.083 117.796 115.700 0.021 0.000 2.733 155 S HA 0.707 5.199 4.470 0.037 0.000 0.294 155 S C 0.064 174.659 174.600 -0.007 0.000 1.149 155 S CA -0.519 57.684 58.200 0.005 0.000 1.034 155 S CB 0.833 64.030 63.200 -0.005 0.000 1.015 155 S HN 0.500 nan 8.310 nan 0.000 0.486 156 G N 2.691 111.487 108.800 -0.005 0.000 3.194 156 G HA2 0.287 4.269 3.960 0.037 0.000 0.160 156 G HA3 0.287 4.269 3.960 0.037 0.000 0.160 156 G C 0.210 175.095 174.900 -0.024 0.000 1.267 156 G CA -0.052 45.037 45.100 -0.020 0.000 0.962 156 G HN 0.613 nan 8.290 nan 0.000 0.612 157 D N -1.445 118.942 120.400 -0.021 0.000 2.201 157 D HA 0.112 4.774 4.640 0.037 0.000 0.209 157 D C 2.261 178.545 176.300 -0.028 0.000 0.961 157 D CA 1.415 55.401 54.000 -0.024 0.000 0.861 157 D CB -0.022 40.768 40.800 -0.017 0.000 0.997 157 D HN 0.370 nan 8.370 nan 0.000 0.486 158 G N -0.583 108.204 108.800 -0.022 0.000 2.921 158 G HA2 0.312 4.294 3.960 0.037 0.000 0.213 158 G HA3 0.312 4.294 3.960 0.037 0.000 0.213 158 G C -0.084 174.796 174.900 -0.034 0.000 1.143 158 G CA 0.081 45.161 45.100 -0.032 0.000 0.764 158 G HN 0.218 nan 8.290 nan 0.000 0.542 159 V N -0.203 119.696 119.914 -0.024 0.000 3.120 159 V HA 0.697 4.840 4.120 0.037 0.000 0.303 159 V C -1.452 174.605 176.094 -0.062 0.000 1.238 159 V CA -0.592 61.674 62.300 -0.056 0.000 1.008 159 V CB 2.420 34.228 31.823 -0.024 0.000 1.064 159 V HN 0.090 nan 8.190 nan 0.000 0.434 160 S N 2.711 118.312 115.700 -0.166 0.000 2.536 160 S HA 0.851 5.344 4.470 0.037 0.000 0.298 160 S C -1.461 172.948 174.600 -0.318 0.000 1.083 160 S CA -0.475 57.641 58.200 -0.140 0.000 0.995 160 S CB 1.594 64.726 63.200 -0.112 0.000 1.058 160 S HN 0.871 nan 8.310 nan 0.000 0.488 161 H N 0.142 119.196 119.070 -0.027 0.000 2.930 161 H HA 0.519 5.097 4.556 0.037 0.000 0.371 161 H C -0.649 174.663 175.328 -0.027 0.000 1.169 161 H CA -0.702 55.331 56.048 -0.025 0.000 1.157 161 H CB 1.679 31.433 29.762 -0.012 0.000 1.789 161 H HN 0.603 nan 8.280 nan 0.000 0.547 162 T N 0.291 114.904 114.554 0.099 0.000 2.771 162 T HA 0.599 4.971 4.350 0.037 0.000 0.281 162 T C -0.682 174.039 174.700 0.035 0.000 0.982 162 T CA -0.824 61.301 62.100 0.042 0.000 0.978 162 T CB 0.787 69.653 68.868 -0.003 0.000 0.930 162 T HN 0.259 nan 8.240 nan 0.000 0.447 163 V N 4.788 124.712 119.914 0.017 0.000 2.398 163 V HA 0.394 4.536 4.120 0.037 0.000 0.282 163 V C -2.677 173.410 176.094 -0.012 0.000 1.014 163 V CA -2.023 60.277 62.300 -0.001 0.000 0.838 163 V CB 1.395 33.219 31.823 0.002 0.000 1.018 163 V HN 0.732 nan 8.190 nan 0.000 0.432 164 P HA 0.503 nan 4.420 nan 0.000 0.281 164 P C -0.708 176.606 177.300 0.023 0.000 1.252 164 P CA -0.020 63.065 63.100 -0.026 0.000 0.778 164 P CB 0.892 32.550 31.700 -0.070 0.000 0.895 165 I N 3.483 124.083 120.570 0.050 0.000 2.466 165 I HA 0.324 4.516 4.170 0.037 0.000 0.289 165 I C -0.968 175.251 176.117 0.171 0.000 1.026 165 I CA -0.924 60.429 61.300 0.089 0.000 1.078 165 I CB 1.801 39.813 38.000 0.021 0.000 1.249 165 I HN 0.272 nan 8.210 nan 0.000 0.429 166 Y N 6.021 126.367 120.300 0.076 0.000 2.345 166 Y HA 0.322 4.880 4.550 0.013 0.000 0.331 166 Y C 0.360 176.348 175.900 0.147 0.000 0.959 166 Y CA -0.953 57.200 58.100 0.088 0.000 1.204 166 Y CB 0.696 39.213 38.460 0.096 0.000 1.135 166 Y HN 0.630 nan 8.280 nan 0.000 0.477 167 E N 4.365 124.395 120.200 -0.283 0.000 2.440 167 E HA -0.255 4.117 4.350 0.037 0.000 0.246 167 E C 1.106 177.595 176.600 -0.185 0.000 1.165 167 E CA 1.369 57.597 56.400 -0.286 0.000 0.726 167 E CB -1.494 27.947 29.700 -0.432 0.000 1.271 167 E HN 1.272 nan 8.360 nan 0.000 0.397 168 G N -1.214 107.444 108.800 -0.236 0.000 2.217 168 G HA2 -0.351 3.631 3.960 0.037 0.000 0.246 168 G HA3 -0.351 3.631 3.960 0.037 0.000 0.246 168 G C -0.110 174.566 174.900 -0.373 0.000 0.990 168 G CA 0.245 45.122 45.100 -0.372 0.000 0.627 168 G HN 0.242 nan 8.290 nan 0.000 0.522 169 Y N 1.821 122.113 120.300 -0.014 0.000 2.369 169 Y HA 0.688 5.256 4.550 0.031 0.000 0.337 169 Y C 0.920 176.890 175.900 0.117 0.000 0.961 169 Y CA -0.466 57.676 58.100 0.070 0.000 1.186 169 Y CB 1.230 39.760 38.460 0.117 0.000 1.139 169 Y HN 0.478 nan 8.280 nan 0.000 0.494 170 A N 4.088 127.036 122.820 0.214 0.000 2.507 170 A HA 0.373 4.716 4.320 0.037 0.000 0.235 170 A C -0.400 177.302 177.584 0.196 0.000 1.070 170 A CA -0.111 52.021 52.037 0.159 0.000 0.768 170 A CB 0.068 19.134 19.000 0.111 0.000 1.011 170 A HN 0.854 nan 8.150 nan 0.000 0.502 171 L N 3.080 124.372 121.223 0.115 0.000 2.384 171 L HA 0.302 4.665 4.340 0.037 0.000 0.261 171 L C -1.604 175.255 176.870 -0.019 0.000 1.024 171 L CA -1.595 53.309 54.840 0.106 0.000 0.899 171 L CB 1.546 43.660 42.059 0.092 0.000 1.243 171 L HN 0.548 nan 8.230 nan 0.000 0.449 172 P HA -0.263 nan 4.420 nan 0.000 0.217 172 P C 1.435 178.731 177.300 -0.007 0.000 1.151 172 P CA 1.677 64.797 63.100 0.033 0.000 0.849 172 P CB -0.185 31.561 31.700 0.077 0.000 0.787 173 H N 0.192 119.273 119.070 0.018 0.000 2.422 173 H HA 0.016 4.593 4.556 0.035 0.000 0.298 173 H C 1.296 176.623 175.328 -0.002 0.000 1.098 173 H CA 1.742 57.792 56.048 0.004 0.000 1.315 173 H CB -0.814 28.945 29.762 -0.005 0.000 1.382 173 H HN 0.128 nan 8.280 nan 0.000 0.523 174 A N 1.130 123.481 122.820 -0.782 0.000 2.387 174 A HA 0.320 4.663 4.320 0.037 0.000 0.234 174 A C 0.960 178.407 177.584 -0.229 0.000 1.253 174 A CA -0.521 51.216 52.037 -0.500 0.000 0.894 174 A CB -0.145 18.469 19.000 -0.644 0.000 0.963 174 A HN 0.251 nan 8.150 nan 0.000 0.508 175 I N 1.137 121.619 120.570 -0.148 0.000 2.496 175 I HA 0.196 4.388 4.170 0.037 0.000 0.285 175 I C -0.424 175.691 176.117 -0.003 0.000 1.080 175 I CA 0.197 61.470 61.300 -0.045 0.000 1.404 175 I CB 1.067 39.065 38.000 -0.003 0.000 1.403 175 I HN 0.154 nan 8.210 nan 0.000 0.539 176 L N 6.711 127.945 121.223 0.018 0.000 2.342 176 L HA 0.584 4.947 4.340 0.037 0.000 0.271 176 L C -0.119 176.765 176.870 0.025 0.000 1.008 176 L CA -0.735 54.112 54.840 0.011 0.000 0.818 176 L CB 1.894 43.934 42.059 -0.033 0.000 1.296 176 L HN 0.547 nan 8.230 nan 0.000 0.427 177 R N 2.409 122.880 120.500 -0.047 0.000 2.514 177 R HA 0.723 5.085 4.340 0.037 0.000 0.301 177 R C -1.699 174.473 176.300 -0.213 0.000 0.962 177 R CA -0.645 55.314 56.100 -0.236 0.000 0.882 177 R CB 1.617 31.809 30.300 -0.181 0.000 1.143 177 R HN 0.525 nan 8.270 nan 0.000 0.452 178 L N 3.721 124.777 121.223 -0.278 0.000 2.404 178 L HA 0.380 4.743 4.340 0.037 0.000 0.272 178 L C -1.364 175.397 176.870 -0.183 0.000 0.980 178 L CA -0.304 54.423 54.840 -0.187 0.000 0.836 178 L CB 2.061 44.026 42.059 -0.157 0.000 1.238 178 L HN 0.688 nan 8.230 nan 0.000 0.408 179 D N 7.049 127.368 120.400 -0.136 0.000 2.483 179 D HA 0.356 5.018 4.640 0.037 0.000 0.220 179 D C -0.971 175.271 176.300 -0.097 0.000 1.173 179 D CA 0.117 54.051 54.000 -0.111 0.000 0.964 179 D CB 1.081 41.831 40.800 -0.084 0.000 1.046 179 D HN 0.209 nan 8.370 nan 0.000 0.517 180 L N 1.727 122.891 121.223 -0.099 0.000 3.141 180 L HA 0.451 4.813 4.340 0.037 0.000 0.254 180 L C -1.776 175.047 176.870 -0.079 0.000 0.951 180 L CA -0.397 54.388 54.840 -0.091 0.000 1.138 180 L CB 0.657 42.650 42.059 -0.110 0.000 1.685 180 L HN 0.303 nan 8.230 nan 0.000 0.556 181 A N 2.984 125.773 122.820 -0.053 0.000 3.136 181 A HA 0.818 5.160 4.320 0.037 0.000 0.299 181 A C 0.978 178.562 177.584 -0.001 0.000 1.197 181 A CA 0.026 52.046 52.037 -0.029 0.000 0.640 181 A CB -0.158 18.821 19.000 -0.034 0.000 1.440 181 A HN 1.213 nan 8.150 nan 0.000 0.614 182 G N -0.365 108.437 108.800 0.004 0.000 2.476 182 G HA2 -0.221 3.761 3.960 0.037 0.000 0.218 182 G HA3 -0.221 3.761 3.960 0.037 0.000 0.218 182 G C 1.468 176.374 174.900 0.010 0.000 1.164 182 G CA 1.478 46.587 45.100 0.015 0.000 0.768 182 G HN 0.705 nan 8.290 nan 0.000 0.560 183 R N 0.417 120.908 120.500 -0.015 0.000 2.075 183 R HA -0.073 4.289 4.340 0.037 0.000 0.232 183 R C 2.262 178.556 176.300 -0.011 0.000 1.126 183 R CA 1.781 57.865 56.100 -0.027 0.000 0.963 183 R CB -0.246 30.018 30.300 -0.059 0.000 0.858 183 R HN 0.392 nan 8.270 nan 0.000 0.435 184 D N 0.243 120.638 120.400 -0.008 0.000 2.144 184 D HA -0.156 4.506 4.640 0.037 0.000 0.199 184 D C 1.807 178.139 176.300 0.053 0.000 0.984 184 D CA 0.951 54.954 54.000 0.005 0.000 0.834 184 D CB -0.006 40.779 40.800 -0.025 0.000 0.955 184 D HN 0.210 nan 8.370 nan 0.000 0.465 185 L N 0.409 121.671 121.223 0.065 0.000 2.056 185 L HA -0.140 4.222 4.340 0.037 0.000 0.207 185 L C 2.328 179.269 176.870 0.118 0.000 1.078 185 L CA 1.170 56.085 54.840 0.125 0.000 0.749 185 L CB -0.664 41.492 42.059 0.162 0.000 0.901 185 L HN 0.115 nan 8.230 nan 0.000 0.433 186 T N -0.879 113.712 114.554 0.062 0.000 2.746 186 T HA -0.179 4.194 4.350 0.037 0.000 0.267 186 T C 1.428 176.130 174.700 0.004 0.000 1.039 186 T CA 1.504 63.611 62.100 0.012 0.000 1.142 186 T CB -0.169 68.691 68.868 -0.013 0.000 0.866 186 T HN 0.274 nan 8.240 nan 0.000 0.444 187 D N -0.227 120.194 120.400 0.035 0.000 2.117 187 D HA -0.041 4.622 4.640 0.037 0.000 0.198 187 D C 1.655 178.009 176.300 0.090 0.000 0.982 187 D CA 0.711 54.737 54.000 0.043 0.000 0.828 187 D CB -0.335 40.491 40.800 0.043 0.000 0.967 187 D HN 0.356 nan 8.370 nan 0.000 0.464 188 Y N 0.695 120.984 120.300 -0.019 0.000 2.181 188 Y HA -0.187 4.386 4.550 0.037 0.000 0.288 188 Y C 2.200 178.084 175.900 -0.027 0.000 1.146 188 Y CA 1.245 59.337 58.100 -0.014 0.000 1.164 188 Y CB -0.470 37.989 38.460 -0.001 0.000 0.982 188 Y HN -0.115 nan 8.280 nan 0.000 0.515 189 M N -0.128 119.399 119.600 -0.123 0.000 2.080 189 M HA -0.277 4.225 4.480 0.037 0.000 0.260 189 M C 2.189 178.370 176.300 -0.199 0.000 1.068 189 M CA 1.980 57.152 55.300 -0.214 0.000 1.109 189 M CB -0.549 31.961 32.600 -0.149 0.000 1.342 189 M HN 0.370 nan 8.290 nan 0.000 0.405 190 M N -0.605 118.914 119.600 -0.135 0.000 2.106 190 M HA -0.285 4.218 4.480 0.037 0.000 0.259 190 M C 2.239 178.543 176.300 0.006 0.000 1.068 190 M CA 2.094 57.346 55.300 -0.080 0.000 1.100 190 M CB -0.523 32.067 32.600 -0.017 0.000 1.351 190 M HN 0.323 nan 8.290 nan 0.000 0.404 191 K N 1.220 121.598 120.400 -0.036 0.000 2.116 191 K HA -0.122 4.220 4.320 0.037 0.000 0.203 191 K C 1.679 178.235 176.600 -0.075 0.000 1.052 191 K CA 1.261 57.536 56.287 -0.021 0.000 0.952 191 K CB -0.225 32.280 32.500 0.009 0.000 0.729 191 K HN 0.525 nan 8.250 nan 0.000 0.446 192 I N -1.356 119.088 120.570 -0.211 0.000 2.546 192 I HA -0.133 4.059 4.170 0.037 0.000 0.255 192 I C 1.931 178.004 176.117 -0.073 0.000 1.163 192 I CA 0.712 61.886 61.300 -0.210 0.000 1.457 192 I CB -0.272 37.492 38.000 -0.392 0.000 1.092 192 I HN 0.013 nan 8.210 nan 0.000 0.434 193 L N 0.921 122.137 121.223 -0.012 0.000 2.093 193 L HA -0.108 4.255 4.340 0.037 0.000 0.208 193 L C 2.697 179.728 176.870 0.268 0.000 1.085 193 L CA 1.555 56.493 54.840 0.163 0.000 0.755 193 L CB -0.796 41.362 42.059 0.165 0.000 0.904 193 L HN 0.278 nan 8.230 nan 0.000 0.435 194 T N -0.645 114.026 114.554 0.196 0.000 2.777 194 T HA -0.186 4.187 4.350 0.037 0.000 0.266 194 T C 1.647 176.374 174.700 0.044 0.000 1.040 194 T CA 1.215 63.393 62.100 0.129 0.000 1.141 194 T CB -0.111 68.819 68.868 0.103 0.000 0.868 194 T HN 0.354 nan 8.240 nan 0.000 0.444 195 E N 0.315 120.527 120.200 0.019 0.000 2.409 195 E HA -0.029 4.344 4.350 0.037 0.000 0.198 195 E C 2.276 178.861 176.600 -0.025 0.000 1.024 195 E CA 0.338 56.729 56.400 -0.015 0.000 0.861 195 E CB 0.055 29.735 29.700 -0.033 0.000 0.788 195 E HN 0.160 nan 8.360 nan 0.000 0.521 196 R N -0.745 119.756 120.500 0.003 0.000 2.276 196 R HA -0.008 4.355 4.340 0.037 0.000 0.196 196 R C 1.011 177.218 176.300 -0.155 0.000 0.961 196 R CA 1.051 57.138 56.100 -0.022 0.000 1.024 196 R CB 0.616 30.971 30.300 0.092 0.000 0.940 196 R HN 0.299 nan 8.270 nan 0.000 0.480 197 G N -0.464 108.239 108.800 -0.162 0.000 3.736 197 G HA2 -0.207 3.776 3.960 0.037 0.000 0.196 197 G HA3 -0.207 3.776 3.960 0.037 0.000 0.196 197 G C -0.546 174.200 174.900 -0.256 0.000 1.811 197 G CA -0.281 44.646 45.100 -0.288 0.000 1.175 197 G HN 0.218 nan 8.290 nan 0.000 0.429 198 Y N 3.016 123.281 120.300 -0.057 0.000 2.757 198 Y HA 0.377 4.950 4.550 0.038 0.000 0.344 198 Y C 1.340 177.071 175.900 -0.283 0.000 1.263 198 Y CA 0.387 58.388 58.100 -0.165 0.000 1.493 198 Y CB 0.389 38.782 38.460 -0.111 0.000 1.342 198 Y HN 0.446 nan 8.280 nan 0.000 0.627 199 S N 1.702 117.199 115.700 -0.338 0.000 2.508 199 S HA 0.786 5.278 4.470 0.037 0.000 0.284 199 S C -1.261 172.888 174.600 -0.752 0.000 1.192 199 S CA -0.733 57.245 58.200 -0.370 0.000 1.070 199 S CB 0.552 63.615 63.200 -0.227 0.000 1.004 199 S HN 0.410 nan 8.310 nan 0.000 0.493 200 F N 0.951 120.918 119.950 0.029 0.000 2.839 200 F HA 0.459 5.008 4.527 0.038 0.000 0.344 200 F C 0.809 176.611 175.800 0.003 0.000 1.242 200 F CA -0.541 57.465 58.000 0.010 0.000 1.091 200 F CB 2.051 41.047 39.000 -0.006 0.000 1.374 200 F HN 0.913 nan 8.300 nan 0.000 0.553 201 T N -3.179 111.473 114.554 0.163 0.000 3.312 201 T HA 0.118 4.490 4.350 0.037 0.000 0.266 201 T C 0.718 175.459 174.700 0.068 0.000 0.849 201 T CA 0.649 62.804 62.100 0.091 0.000 0.897 201 T CB 0.017 68.916 68.868 0.051 0.000 1.251 201 T HN 0.546 nan 8.240 nan 0.000 0.564 202 T N 0.497 115.095 114.554 0.073 0.000 2.771 202 T HA 0.402 4.774 4.350 0.037 0.000 0.290 202 T C 1.326 176.058 174.700 0.054 0.000 1.005 202 T CA 0.619 62.751 62.100 0.053 0.000 0.944 202 T CB 0.547 69.443 68.868 0.046 0.000 1.147 202 T HN 0.043 nan 8.240 nan 0.000 0.534 203 T N 0.509 115.088 114.554 0.041 0.000 2.896 203 T HA 0.183 4.555 4.350 0.037 0.000 0.263 203 T C 2.260 176.985 174.700 0.042 0.000 1.050 203 T CA 0.930 63.051 62.100 0.035 0.000 1.140 203 T CB -0.720 68.165 68.868 0.029 0.000 0.877 203 T HN 0.753 nan 8.240 nan 0.000 0.457 204 A N 1.027 123.877 122.820 0.051 0.000 2.067 204 A HA 0.064 4.406 4.320 0.037 0.000 0.217 204 A C 2.084 179.717 177.584 0.082 0.000 1.156 204 A CA 1.015 53.086 52.037 0.057 0.000 0.683 204 A CB -0.291 18.741 19.000 0.054 0.000 0.808 204 A HN 0.469 nan 8.150 nan 0.000 0.455 205 E N -0.416 119.852 120.200 0.112 0.000 2.046 205 E HA -0.148 4.224 4.350 0.037 0.000 0.190 205 E C 2.204 178.852 176.600 0.080 0.000 0.982 205 E CA 0.987 57.508 56.400 0.201 0.000 0.800 205 E CB -0.140 29.743 29.700 0.305 0.000 0.756 205 E HN 0.577 nan 8.360 nan 0.000 0.449 206 R N 0.888 121.416 120.500 0.046 0.000 2.133 206 R HA -0.221 4.141 4.340 0.037 0.000 0.247 206 R C 1.873 178.151 176.300 -0.037 0.000 1.151 206 R CA 1.575 57.666 56.100 -0.014 0.000 0.971 206 R CB 0.020 30.321 30.300 0.001 0.000 0.866 206 R HN 0.099 nan 8.270 nan 0.000 0.447 207 E N 0.192 120.390 120.200 -0.003 0.000 2.152 207 E HA -0.129 4.244 4.350 0.037 0.000 0.192 207 E C 2.003 178.592 176.600 -0.018 0.000 0.983 207 E CA 0.988 57.386 56.400 -0.002 0.000 0.818 207 E CB -0.020 29.695 29.700 0.025 0.000 0.758 207 E HN 0.478 nan 8.360 nan 0.000 0.467 208 I N 0.247 120.803 120.570 -0.023 0.000 2.233 208 I HA -0.211 3.981 4.170 0.037 0.000 0.243 208 I C 2.366 178.349 176.117 -0.223 0.000 1.093 208 I CA 0.572 61.848 61.300 -0.040 0.000 1.380 208 I CB -0.201 37.828 38.000 0.047 0.000 1.067 208 I HN -0.102 nan 8.210 nan 0.000 0.413 209 V N 1.040 120.747 119.914 -0.345 0.000 2.490 209 V HA -0.288 3.854 4.120 0.037 0.000 0.250 209 V C 2.612 178.550 176.094 -0.261 0.000 1.061 209 V CA 1.963 63.997 62.300 -0.444 0.000 1.064 209 V CB -0.881 30.656 31.823 -0.477 0.000 0.670 209 V HN 0.439 nan 8.190 nan 0.000 0.461 210 R N 0.318 120.725 120.500 -0.154 0.000 2.120 210 R HA -0.222 4.141 4.340 0.037 0.000 0.234 210 R C 2.016 178.268 176.300 -0.079 0.000 1.123 210 R CA 2.157 58.203 56.100 -0.091 0.000 0.975 210 R CB -0.349 29.920 30.300 -0.051 0.000 0.866 210 R HN 0.605 nan 8.270 nan 0.000 0.446 211 D N -0.114 120.241 120.400 -0.075 0.000 2.183 211 D HA -0.077 4.585 4.640 0.037 0.000 0.203 211 D C 1.835 178.088 176.300 -0.079 0.000 0.969 211 D CA 0.958 54.945 54.000 -0.021 0.000 0.842 211 D CB 0.108 40.955 40.800 0.079 0.000 0.957 211 D HN 0.310 nan 8.370 nan 0.000 0.484 212 I N 0.315 120.705 120.570 -0.300 0.000 2.202 212 I HA -0.213 3.979 4.170 0.037 0.000 0.242 212 I C 2.461 178.478 176.117 -0.166 0.000 1.091 212 I CA 0.944 61.978 61.300 -0.442 0.000 1.368 212 I CB -0.281 37.314 38.000 -0.675 0.000 1.058 212 I HN 0.027 nan 8.210 nan 0.000 0.410 213 K N 1.271 121.602 120.400 -0.115 0.000 2.063 213 K HA -0.232 4.110 4.320 0.037 0.000 0.208 213 K C 1.903 178.545 176.600 0.070 0.000 1.048 213 K CA 1.798 58.098 56.287 0.022 0.000 0.928 213 K CB -0.043 32.479 32.500 0.038 0.000 0.713 213 K HN 0.323 nan 8.250 nan 0.000 0.442 214 E N -0.224 119.971 120.200 -0.007 0.000 2.208 214 E HA -0.118 4.254 4.350 0.037 0.000 0.193 214 E C 1.705 178.313 176.600 0.013 0.000 0.988 214 E CA 0.941 57.318 56.400 -0.039 0.000 0.828 214 E CB 0.279 29.946 29.700 -0.054 0.000 0.763 214 E HN 0.188 nan 8.360 nan 0.000 0.478 215 K N -0.484 119.946 120.400 0.050 0.000 2.276 215 K HA 0.165 4.507 4.320 0.037 0.000 0.198 215 K C 1.390 178.059 176.600 0.116 0.000 1.052 215 K CA 0.370 56.710 56.287 0.089 0.000 0.984 215 K CB 0.633 33.216 32.500 0.139 0.000 0.836 215 K HN -0.002 nan 8.250 nan 0.000 0.490 216 L N -0.620 120.675 121.223 0.120 0.000 2.878 216 L HA 0.387 4.750 4.340 0.037 0.000 0.253 216 L C 0.409 177.421 176.870 0.238 0.000 1.135 216 L CA -0.460 54.472 54.840 0.154 0.000 0.943 216 L CB 0.627 42.750 42.059 0.106 0.000 1.307 216 L HN -0.048 nan 8.230 nan 0.000 0.545 217 A N 0.554 123.528 122.820 0.255 0.000 2.366 217 A HA 0.481 4.824 4.320 0.037 0.000 0.249 217 A C -0.762 177.096 177.584 0.456 0.000 1.084 217 A CA 0.165 52.377 52.037 0.291 0.000 0.794 217 A CB 0.082 19.255 19.000 0.288 0.000 1.034 217 A HN 0.330 nan 8.150 nan 0.000 0.491 218 Y N -2.440 117.956 120.300 0.161 0.000 2.677 218 Y HA 0.576 5.148 4.550 0.037 0.000 0.334 218 Y C -1.238 174.694 175.900 0.053 0.000 1.196 218 Y CA -1.438 56.753 58.100 0.152 0.000 1.059 218 Y CB 0.675 39.225 38.460 0.151 0.000 1.315 218 Y HN 0.401 nan 8.280 nan 0.000 0.455 219 V N 2.784 122.800 119.914 0.171 0.000 2.383 219 V HA 0.715 4.857 4.120 0.037 0.000 0.275 219 V C 0.431 176.597 176.094 0.121 0.000 1.036 219 V CA -0.249 62.081 62.300 0.050 0.000 0.889 219 V CB 0.626 32.505 31.823 0.094 0.000 0.985 219 V HN 1.003 nan 8.190 nan 0.000 0.459 220 A N 4.777 127.598 122.820 0.001 0.000 2.388 220 A HA 0.453 4.795 4.320 0.037 0.000 0.257 220 A C 1.083 178.628 177.584 -0.065 0.000 1.095 220 A CA -0.302 51.725 52.037 -0.016 0.000 0.791 220 A CB 0.407 19.313 19.000 -0.157 0.000 1.029 220 A HN 0.916 nan 8.150 nan 0.000 0.489 221 L N 0.577 121.765 121.223 -0.059 0.000 2.072 221 L HA 0.005 4.367 4.340 0.037 0.000 0.205 221 L C 0.244 177.049 176.870 -0.109 0.000 1.079 221 L CA 1.517 56.301 54.840 -0.093 0.000 0.752 221 L CB 0.140 42.162 42.059 -0.061 0.000 0.906 221 L HN 0.799 nan 8.230 nan 0.000 0.436 222 D N -1.685 118.664 120.400 -0.085 0.000 2.620 222 D HA 0.025 4.687 4.640 0.037 0.000 0.252 222 D C 0.247 176.526 176.300 -0.035 0.000 1.207 222 D CA -0.460 53.505 54.000 -0.059 0.000 0.884 222 D CB 1.689 42.452 40.800 -0.061 0.000 1.262 222 D HN -0.003 nan 8.370 nan 0.000 0.552 223 F N 4.063 123.948 119.950 -0.109 0.000 2.128 223 F HA -0.035 4.514 4.527 0.037 0.000 0.295 223 F C 1.853 177.656 175.800 0.005 0.000 1.100 223 F CA 1.219 59.188 58.000 -0.051 0.000 1.260 223 F CB 0.361 39.373 39.000 0.020 0.000 1.009 223 F HN 0.331 nan 8.300 nan 0.000 0.476 224 E N 0.685 120.833 120.200 -0.086 0.000 2.153 224 E HA -0.148 4.225 4.350 0.037 0.000 0.194 224 E C 2.354 178.854 176.600 -0.167 0.000 0.988 224 E CA 1.077 57.386 56.400 -0.152 0.000 0.811 224 E CB -0.760 28.940 29.700 0.000 0.000 0.746 224 E HN 0.497 nan 8.360 nan 0.000 0.466 225 A N 0.842 123.579 122.820 -0.138 0.000 1.930 225 A HA -0.174 4.169 4.320 0.037 0.000 0.217 225 A C 2.134 179.609 177.584 -0.181 0.000 1.175 225 A CA 1.623 53.582 52.037 -0.128 0.000 0.627 225 A CB -0.316 18.625 19.000 -0.099 0.000 0.815 225 A HN 0.151 nan 8.150 nan 0.000 0.443 226 E N -0.823 119.196 120.200 -0.302 0.000 2.072 226 E HA -0.138 4.235 4.350 0.037 0.000 0.191 226 E C 2.040 178.486 176.600 -0.256 0.000 0.985 226 E CA 1.225 57.346 56.400 -0.465 0.000 0.801 226 E CB -0.195 28.882 29.700 -1.039 0.000 0.750 226 E HN 0.402 nan 8.360 nan 0.000 0.452 227 M N 0.046 119.516 119.600 -0.217 0.000 2.080 227 M HA -0.193 4.310 4.480 0.037 0.000 0.260 227 M C 2.214 178.498 176.300 -0.027 0.000 1.068 227 M CA 1.688 56.961 55.300 -0.045 0.000 1.109 227 M CB -0.950 31.487 32.600 -0.271 0.000 1.342 227 M HN 0.129 nan 8.290 nan 0.000 0.405 228 Q N -0.564 119.194 119.800 -0.069 0.000 2.046 228 Q HA -0.100 4.263 4.340 0.037 0.000 0.200 228 Q C 1.990 177.979 176.000 -0.018 0.000 0.975 228 Q CA 2.319 58.099 55.803 -0.038 0.000 0.836 228 Q CB -0.492 28.219 28.738 -0.045 0.000 0.896 228 Q HN 0.481 nan 8.270 nan 0.000 0.428 229 T N 0.298 114.833 114.554 -0.031 0.000 2.721 229 T HA -0.260 4.113 4.350 0.037 0.000 0.268 229 T C 1.621 176.340 174.700 0.033 0.000 1.038 229 T CA 1.405 63.498 62.100 -0.011 0.000 1.145 229 T CB -0.350 68.496 68.868 -0.038 0.000 0.858 229 T HN 0.424 nan 8.240 nan 0.000 0.459 230 A N 0.262 123.129 122.820 0.079 0.000 2.132 230 A HA 0.574 4.916 4.320 0.037 0.000 0.213 230 A C 2.375 179.999 177.584 0.067 0.000 1.154 230 A CA 1.026 53.136 52.037 0.121 0.000 0.753 230 A CB -0.386 18.758 19.000 0.240 0.000 0.826 230 A HN 0.484 nan 8.150 nan 0.000 0.469 231 A N -0.180 122.664 122.820 0.040 0.000 2.044 231 A HA 0.126 4.468 4.320 0.037 0.000 0.213 231 A C 2.342 179.934 177.584 0.013 0.000 1.169 231 A CA 1.494 53.543 52.037 0.019 0.000 0.724 231 A CB -0.522 18.482 19.000 0.006 0.000 0.840 231 A HN 0.749 nan 8.150 nan 0.000 0.463 232 S N -0.214 115.494 115.700 0.013 0.000 2.377 232 S HA 0.050 4.542 4.470 0.037 0.000 0.223 232 S C 1.079 175.686 174.600 0.012 0.000 1.030 232 S CA 1.246 59.450 58.200 0.008 0.000 0.970 232 S CB -0.416 62.785 63.200 0.001 0.000 0.830 232 S HN 1.062 nan 8.310 nan 0.000 0.473 233 S N 0.299 116.011 115.700 0.020 0.000 2.661 233 S HA 0.582 5.074 4.470 0.037 0.000 0.285 233 S C -0.045 174.576 174.600 0.035 0.000 1.138 233 S CA -0.031 58.183 58.200 0.023 0.000 0.855 233 S CB 1.376 64.587 63.200 0.019 0.000 1.136 233 S HN 0.631 nan 8.310 nan 0.000 0.484 234 S N 0.325 116.046 115.700 0.035 0.000 2.582 234 S HA 0.483 4.975 4.470 0.037 0.000 0.249 234 S C 1.213 175.842 174.600 0.049 0.000 1.072 234 S CA -0.057 58.170 58.200 0.046 0.000 1.115 234 S CB -0.268 62.956 63.200 0.041 0.000 0.790 234 S HN 1.099 nan 8.310 nan 0.000 0.459 235 A N 1.625 124.473 122.820 0.047 0.000 1.968 235 A HA 0.280 4.623 4.320 0.037 0.000 0.217 235 A C 1.642 179.261 177.584 0.058 0.000 1.169 235 A CA 0.699 52.761 52.037 0.042 0.000 0.638 235 A CB -0.478 18.539 19.000 0.028 0.000 0.812 235 A HN 0.634 nan 8.150 nan 0.000 0.446 236 L N 0.604 121.883 121.223 0.092 0.000 2.688 236 L HA 0.179 4.541 4.340 0.037 0.000 0.234 236 L C -0.244 176.718 176.870 0.154 0.000 1.192 236 L CA -0.196 54.728 54.840 0.141 0.000 0.984 236 L CB -0.180 42.016 42.059 0.229 0.000 1.232 236 L HN 0.276 nan 8.230 nan 0.000 0.465 237 E N 1.526 121.790 120.200 0.107 0.000 2.227 237 E HA 0.373 4.746 4.350 0.037 0.000 0.282 237 E C -0.342 176.311 176.600 0.089 0.000 1.015 237 E CA -0.421 56.037 56.400 0.097 0.000 0.823 237 E CB 1.595 31.342 29.700 0.079 0.000 1.081 237 E HN 0.039 nan 8.360 nan 0.000 0.396 238 K N 1.280 121.737 120.400 0.095 0.000 2.328 238 K HA 0.411 4.753 4.320 0.037 0.000 0.246 238 K C -0.491 176.164 176.600 0.091 0.000 0.955 238 K CA -0.681 55.660 56.287 0.091 0.000 0.817 238 K CB 2.164 34.727 32.500 0.106 0.000 1.208 238 K HN 0.572 nan 8.250 nan 0.000 0.432 239 S N 0.605 116.360 115.700 0.090 0.000 2.593 239 S HA 0.570 5.063 4.470 0.037 0.000 0.297 239 S C -1.003 173.685 174.600 0.146 0.000 1.112 239 S CA -0.779 57.480 58.200 0.098 0.000 1.043 239 S CB 1.229 64.468 63.200 0.066 0.000 1.054 239 S HN 0.602 nan 8.310 nan 0.000 0.516 240 Y N 0.385 120.679 120.300 -0.011 0.000 2.386 240 Y HA 0.431 5.003 4.550 0.037 0.000 0.334 240 Y C -0.647 175.247 175.900 -0.011 0.000 1.002 240 Y CA -0.582 57.508 58.100 -0.017 0.000 1.068 240 Y CB 1.540 39.975 38.460 -0.043 0.000 1.203 240 Y HN 0.893 nan 8.280 nan 0.000 0.443 241 E N 6.694 126.651 120.200 -0.404 0.000 2.167 241 E HA 0.341 4.713 4.350 0.037 0.000 0.284 241 E C -0.834 175.564 176.600 -0.337 0.000 1.016 241 E CA -0.411 55.832 56.400 -0.262 0.000 0.817 241 E CB 0.766 30.349 29.700 -0.195 0.000 1.080 241 E HN 0.763 nan 8.360 nan 0.000 0.397 242 L N 5.287 126.490 121.223 -0.034 0.000 2.475 242 L HA 0.133 4.495 4.340 0.037 0.000 0.250 242 L C -1.543 175.334 176.870 0.011 0.000 1.224 242 L CA -1.437 53.449 54.840 0.077 0.000 0.821 242 L CB 0.096 42.240 42.059 0.140 0.000 1.141 242 L HN 0.543 nan 8.230 nan 0.000 0.494 243 P HA -0.061 nan 4.420 nan 0.000 0.235 243 P C 0.573 177.888 177.300 0.025 0.000 1.177 243 P CA 0.484 63.599 63.100 0.024 0.000 0.785 243 P CB 0.091 31.817 31.700 0.044 0.000 0.885 244 D N -0.498 119.926 120.400 0.040 0.000 2.378 244 D HA 0.003 4.666 4.640 0.037 0.000 0.227 244 D C 1.609 177.922 176.300 0.023 0.000 1.012 244 D CA 1.066 55.086 54.000 0.033 0.000 0.905 244 D CB -0.771 40.057 40.800 0.046 0.000 0.895 244 D HN 0.116 nan 8.370 nan 0.000 0.532 245 G N 0.010 108.817 108.800 0.012 0.000 2.347 245 G HA2 -0.396 3.586 3.960 0.037 0.000 0.247 245 G HA3 -0.396 3.586 3.960 0.037 0.000 0.247 245 G C 0.292 175.196 174.900 0.007 0.000 1.037 245 G CA 0.441 45.543 45.100 0.002 0.000 0.622 245 G HN 0.701 nan 8.290 nan 0.000 0.521 246 Q N 0.508 120.324 119.800 0.027 0.000 2.368 246 Q HA 0.559 4.922 4.340 0.037 0.000 0.237 246 Q C -0.615 175.416 176.000 0.051 0.000 0.987 246 Q CA -0.300 55.529 55.803 0.042 0.000 0.896 246 Q CB 1.323 30.095 28.738 0.057 0.000 1.241 246 Q HN 0.366 nan 8.270 nan 0.000 0.485 247 V N 5.353 125.305 119.914 0.062 0.000 2.448 247 V HA 0.441 4.583 4.120 0.037 0.000 0.295 247 V C -0.097 176.058 176.094 0.102 0.000 1.025 247 V CA -0.572 61.768 62.300 0.067 0.000 0.859 247 V CB 1.189 33.042 31.823 0.049 0.000 0.988 247 V HN 0.770 nan 8.190 nan 0.000 0.431 248 I N 1.486 122.111 120.570 0.092 0.000 2.957 248 I HA 0.803 4.996 4.170 0.037 0.000 0.310 248 I C -0.327 175.819 176.117 0.049 0.000 1.063 248 I CA -0.437 60.895 61.300 0.054 0.000 1.033 248 I CB 2.626 40.457 38.000 -0.282 0.000 1.230 248 I HN 0.405 nan 8.210 nan 0.000 0.447 249 T N 4.397 119.008 114.554 0.094 0.000 2.807 249 T HA 0.628 5.001 4.350 0.037 0.000 0.279 249 T C -0.805 173.944 174.700 0.082 0.000 0.993 249 T CA -0.398 61.765 62.100 0.106 0.000 0.970 249 T CB 1.146 70.097 68.868 0.140 0.000 0.950 249 T HN 0.618 nan 8.240 nan 0.000 0.441 250 I N 2.603 123.201 120.570 0.047 0.000 2.465 250 I HA 0.813 5.005 4.170 0.037 0.000 0.291 250 I C 0.447 176.593 176.117 0.049 0.000 1.014 250 I CA -0.233 61.082 61.300 0.025 0.000 1.093 250 I CB 1.421 39.393 38.000 -0.047 0.000 1.267 250 I HN 0.684 nan 8.210 nan 0.000 0.431 251 G N 4.666 113.485 108.800 0.032 0.000 2.968 251 G HA2 0.013 3.996 3.960 0.037 0.000 0.206 251 G HA3 0.013 3.996 3.960 0.037 0.000 0.206 251 G C 0.674 175.555 174.900 -0.032 0.000 2.051 251 G CA 0.434 45.556 45.100 0.037 0.000 0.773 251 G HN 0.714 nan 8.290 nan 0.000 0.741 252 N N 1.076 119.678 118.700 -0.163 0.000 2.512 252 N HA -0.004 4.759 4.740 0.037 0.000 0.183 252 N C 1.466 176.508 175.510 -0.781 0.000 1.073 252 N CA 1.282 53.970 53.050 -0.602 0.000 0.911 252 N CB -0.219 37.974 38.487 -0.489 0.000 0.964 252 N HN 0.420 nan 8.380 nan 0.000 0.447 253 E N 0.921 120.897 120.200 -0.373 0.000 2.160 253 E HA -0.085 4.287 4.350 0.037 0.000 0.195 253 E C 1.879 178.316 176.600 -0.271 0.000 0.991 253 E CA 0.949 57.172 56.400 -0.294 0.000 0.810 253 E CB -0.169 29.420 29.700 -0.185 0.000 0.742 253 E HN 0.412 nan 8.360 nan 0.000 0.466 254 R N -0.362 120.014 120.500 -0.206 0.000 2.119 254 R HA -0.194 4.168 4.340 0.037 0.000 0.246 254 R C 1.972 178.149 176.300 -0.206 0.000 1.146 254 R CA 2.000 58.052 56.100 -0.080 0.000 0.962 254 R CB -0.402 29.995 30.300 0.161 0.000 0.863 254 R HN 0.417 nan 8.270 nan 0.000 0.442 255 F N -2.194 117.574 119.950 -0.303 0.000 2.717 255 F HA 0.360 4.910 4.527 0.037 0.000 0.297 255 F C 1.785 177.560 175.800 -0.042 0.000 1.113 255 F CA -0.563 57.209 58.000 -0.380 0.000 1.319 255 F CB -0.117 38.520 39.000 -0.604 0.000 1.097 255 F HN -0.322 nan 8.300 nan 0.000 0.595 256 R N 0.311 120.694 120.500 -0.195 0.000 2.092 256 R HA -0.109 4.254 4.340 0.037 0.000 0.231 256 R C 2.394 178.802 176.300 0.179 0.000 1.119 256 R CA 1.450 57.604 56.100 0.090 0.000 0.970 256 R CB -1.021 29.248 30.300 -0.051 0.000 0.864 256 R HN 0.579 nan 8.270 nan 0.000 0.440 257 C N 1.518 120.836 119.300 0.030 0.000 2.386 257 C HA -0.052 4.431 4.460 0.037 0.000 0.279 257 C C -0.606 174.412 174.990 0.046 0.000 1.208 257 C CA 0.953 60.039 59.018 0.112 0.000 1.747 257 C CB -1.058 26.670 27.740 -0.020 0.000 2.046 257 C HN 0.284 nan 8.230 nan 0.000 0.453 258 P HA -0.031 nan 4.420 nan 0.000 0.226 258 P C 1.216 178.435 177.300 -0.135 0.000 1.153 258 P CA 1.448 64.320 63.100 -0.380 0.000 0.777 258 P CB -0.319 30.851 31.700 -0.883 0.000 0.794 259 E N 0.898 121.060 120.200 -0.064 0.000 2.209 259 E HA -0.155 4.218 4.350 0.037 0.000 0.196 259 E C 1.900 178.323 176.600 -0.294 0.000 0.993 259 E CA 1.223 57.526 56.400 -0.160 0.000 0.819 259 E CB -1.122 28.360 29.700 -0.364 0.000 0.745 259 E HN 0.096 nan 8.360 nan 0.000 0.477 260 A N 0.211 122.916 122.820 -0.191 0.000 2.024 260 A HA -0.139 4.204 4.320 0.037 0.000 0.220 260 A C 2.111 179.535 177.584 -0.268 0.000 1.164 260 A CA 1.241 53.103 52.037 -0.293 0.000 0.643 260 A CB -0.633 18.226 19.000 -0.236 0.000 0.806 260 A HN 0.364 nan 8.150 nan 0.000 0.451 261 L N -2.432 118.657 121.223 -0.223 0.000 2.191 261 L HA -0.128 4.235 4.340 0.037 0.000 0.212 261 L C 2.073 178.663 176.870 -0.467 0.000 1.103 261 L CA 1.133 55.776 54.840 -0.329 0.000 0.769 261 L CB -0.406 41.426 42.059 -0.377 0.000 0.908 261 L HN 0.426 nan 8.230 nan 0.000 0.438 262 F N -1.115 118.709 119.950 -0.210 0.000 2.582 262 F HA 0.115 4.664 4.527 0.036 0.000 0.290 262 F C 1.005 176.667 175.800 -0.229 0.000 1.115 262 F CA 0.068 57.963 58.000 -0.174 0.000 1.445 262 F CB 0.311 39.117 39.000 -0.324 0.000 1.126 262 F HN -0.034 nan 8.300 nan 0.000 0.574 263 Q N 0.830 120.438 119.800 -0.320 0.000 2.674 263 Q HA 0.220 4.583 4.340 0.037 0.000 0.249 263 Q C -2.238 173.472 176.000 -0.483 0.000 1.011 263 Q CA -1.588 53.912 55.803 -0.505 0.000 0.734 263 Q CB 1.508 29.633 28.738 -1.022 0.000 1.201 263 Q HN 0.015 nan 8.270 nan 0.000 0.498 264 P HA -0.109 nan 4.420 nan 0.000 0.241 264 P C 1.187 178.418 177.300 -0.114 0.000 1.191 264 P CA 0.738 63.725 63.100 -0.188 0.000 0.771 264 P CB 0.356 31.971 31.700 -0.142 0.000 0.929 265 S N -0.826 114.832 115.700 -0.070 0.000 2.387 265 S HA -0.224 4.269 4.470 0.037 0.000 0.230 265 S C 1.634 176.318 174.600 0.140 0.000 1.035 265 S CA 1.145 59.368 58.200 0.039 0.000 1.014 265 S CB -1.774 61.477 63.200 0.084 0.000 0.836 265 S HN -0.022 nan 8.310 nan 0.000 0.466 266 F N 1.779 121.633 119.950 -0.161 0.000 2.271 266 F HA 0.043 4.593 4.527 0.038 0.000 0.302 266 F C 1.763 177.346 175.800 -0.362 0.000 1.063 266 F CA 0.128 57.991 58.000 -0.228 0.000 1.362 266 F CB -0.783 38.030 39.000 -0.312 0.000 1.060 266 F HN 0.253 nan 8.300 nan 0.000 0.521 267 L N -1.461 119.673 121.223 -0.148 0.000 2.808 267 L HA 0.366 4.729 4.340 0.037 0.000 0.246 267 L C 1.176 178.001 176.870 -0.075 0.000 1.153 267 L CA 0.320 55.045 54.840 -0.190 0.000 0.956 267 L CB -0.278 41.642 42.059 -0.232 0.000 1.270 267 L HN 0.164 nan 8.230 nan 0.000 0.528 268 G N 1.592 110.370 108.800 -0.035 0.000 2.368 268 G HA2 -0.264 3.719 3.960 0.037 0.000 0.290 268 G HA3 -0.264 3.719 3.960 0.037 0.000 0.290 268 G C -0.313 174.569 174.900 -0.030 0.000 1.098 268 G CA 0.079 45.169 45.100 -0.017 0.000 1.073 268 G HN 0.252 nan 8.290 nan 0.000 0.511 269 M N -1.041 118.536 119.600 -0.039 0.000 2.464 269 M HA 0.423 4.926 4.480 0.037 0.000 0.308 269 M C 0.927 177.204 176.300 -0.039 0.000 1.127 269 M CA -0.735 54.537 55.300 -0.047 0.000 0.913 269 M CB 2.192 34.751 32.600 -0.070 0.000 1.689 269 M HN 0.172 nan 8.290 nan 0.000 0.445 270 E N 0.438 120.618 120.200 -0.034 0.000 2.442 270 E HA 0.107 4.479 4.350 0.037 0.000 0.195 270 E C -0.044 176.534 176.600 -0.036 0.000 1.030 270 E CA 0.033 56.416 56.400 -0.027 0.000 0.869 270 E CB 0.573 30.261 29.700 -0.021 0.000 0.857 270 E HN 0.639 nan 8.360 nan 0.000 0.505 271 S N 0.666 116.336 115.700 -0.050 0.000 2.549 271 S HA 0.112 4.605 4.470 0.037 0.000 0.278 271 S C 0.103 174.664 174.600 -0.065 0.000 1.344 271 S CA 0.012 58.175 58.200 -0.061 0.000 1.025 271 S CB 0.735 63.889 63.200 -0.077 0.000 0.851 271 S HN 0.364 nan 8.310 nan 0.000 0.530 272 A N 1.930 124.707 122.820 -0.072 0.000 2.351 272 A HA 0.598 4.940 4.320 0.037 0.000 0.257 272 A C 0.841 178.359 177.584 -0.110 0.000 1.087 272 A CA -0.046 51.936 52.037 -0.090 0.000 0.798 272 A CB -0.151 18.789 19.000 -0.100 0.000 1.033 272 A HN 0.896 nan 8.150 nan 0.000 0.488 273 G N -0.497 108.237 108.800 -0.111 0.000 2.580 273 G HA2 0.404 4.387 3.960 0.037 0.000 0.278 273 G HA3 0.404 4.387 3.960 0.037 0.000 0.278 273 G C 1.074 175.894 174.900 -0.132 0.000 1.212 273 G CA -0.071 44.978 45.100 -0.084 0.000 0.939 273 G HN 1.161 nan 8.290 nan 0.000 0.513 274 I N -1.584 118.881 120.570 -0.175 0.000 2.194 274 I HA -0.264 3.929 4.170 0.037 0.000 0.246 274 I C 2.309 178.401 176.117 -0.043 0.000 1.093 274 I CA 2.341 63.541 61.300 -0.167 0.000 1.355 274 I CB -0.943 36.884 38.000 -0.288 0.000 1.046 274 I HN 0.777 nan 8.210 nan 0.000 0.413 275 H N 0.449 119.483 119.070 -0.060 0.000 2.353 275 H HA -0.088 4.490 4.556 0.037 0.000 0.300 275 H C 2.136 177.526 175.328 0.104 0.000 1.090 275 H CA 1.516 57.626 56.048 0.103 0.000 1.327 275 H CB -0.477 29.440 29.762 0.259 0.000 1.383 275 H HN 0.500 nan 8.280 nan 0.000 0.508 276 E N 0.329 120.134 120.200 -0.659 0.000 2.158 276 E HA -0.135 4.238 4.350 0.037 0.000 0.191 276 E C 2.243 178.786 176.600 -0.097 0.000 0.982 276 E CA 1.304 57.489 56.400 -0.359 0.000 0.823 276 E CB 0.095 29.509 29.700 -0.476 0.000 0.766 276 E HN 0.657 nan 8.360 nan 0.000 0.468 277 T N -1.910 112.573 114.554 -0.118 0.000 2.995 277 T HA -0.055 4.318 4.350 0.037 0.000 0.269 277 T C 1.806 176.488 174.700 -0.031 0.000 1.091 277 T CA 1.485 63.546 62.100 -0.066 0.000 1.128 277 T CB -0.241 68.578 68.868 -0.081 0.000 0.891 277 T HN -0.019 nan 8.240 nan 0.000 0.492 278 T N 0.589 115.143 114.554 0.000 0.000 2.777 278 T HA -0.018 4.354 4.350 0.037 0.000 0.266 278 T C 1.383 176.107 174.700 0.040 0.000 1.040 278 T CA 1.442 63.557 62.100 0.025 0.000 1.141 278 T CB -0.576 68.332 68.868 0.067 0.000 0.868 278 T HN 0.596 nan 8.240 nan 0.000 0.444 279 Y N 2.823 123.111 120.300 -0.021 0.000 2.163 279 Y HA -0.139 4.433 4.550 0.036 0.000 0.288 279 Y C 2.166 178.050 175.900 -0.027 0.000 1.136 279 Y CA 1.193 59.296 58.100 0.004 0.000 1.147 279 Y CB -0.551 37.940 38.460 0.051 0.000 0.987 279 Y HN 0.077 nan 8.280 nan 0.000 0.509 280 N N -0.160 118.479 118.700 -0.102 0.000 2.149 280 N HA -0.213 4.549 4.740 0.037 0.000 0.188 280 N C 2.171 177.571 175.510 -0.183 0.000 1.019 280 N CA 1.536 54.481 53.050 -0.174 0.000 0.857 280 N CB -0.732 37.720 38.487 -0.059 0.000 0.997 280 N HN 0.470 nan 8.380 nan 0.000 0.426 281 S N 0.539 116.153 115.700 -0.142 0.000 2.371 281 S HA 0.048 4.540 4.470 0.037 0.000 0.224 281 S C 2.020 176.512 174.600 -0.181 0.000 1.029 281 S CA 0.370 58.486 58.200 -0.140 0.000 0.978 281 S CB -0.230 62.908 63.200 -0.103 0.000 0.833 281 S HN 0.227 nan 8.310 nan 0.000 0.466 282 I N 1.467 121.904 120.570 -0.222 0.000 2.208 282 I HA -0.183 4.009 4.170 0.037 0.000 0.245 282 I C 2.384 178.348 176.117 -0.255 0.000 1.097 282 I CA 1.158 62.292 61.300 -0.275 0.000 1.363 282 I CB -0.291 37.454 38.000 -0.425 0.000 1.051 282 I HN 0.349 nan 8.210 nan 0.000 0.413 283 M N 0.216 119.626 119.600 -0.317 0.000 2.460 283 M HA -0.134 4.368 4.480 0.037 0.000 0.263 283 M C 1.799 178.015 176.300 -0.140 0.000 1.071 283 M CA 1.524 56.662 55.300 -0.270 0.000 1.096 283 M CB -0.907 31.441 32.600 -0.421 0.000 1.408 283 M HN 0.180 nan 8.290 nan 0.000 0.463 284 K N -0.963 119.371 120.400 -0.110 0.000 2.444 284 K HA 0.090 4.432 4.320 0.037 0.000 0.193 284 K C 0.258 176.905 176.600 0.078 0.000 1.024 284 K CA -0.114 56.167 56.287 -0.011 0.000 1.077 284 K CB 0.060 32.554 32.500 -0.010 0.000 0.833 284 K HN 0.257 nan 8.250 nan 0.000 0.517 285 C N 1.647 120.948 119.300 0.001 0.000 2.370 285 C HA 0.183 4.666 4.460 0.037 0.000 0.354 285 C C 0.518 175.505 174.990 -0.006 0.000 1.218 285 C CA -1.597 57.446 59.018 0.041 0.000 2.154 285 C CB 0.655 28.378 27.740 -0.029 0.000 2.391 285 C HN 0.431 nan 8.230 nan 0.000 0.540 286 D N 1.207 121.599 120.400 -0.014 0.000 3.139 286 D HA -0.098 4.565 4.640 0.037 0.000 0.212 286 D C 1.170 177.431 176.300 -0.065 0.000 1.084 286 D CA 0.552 54.514 54.000 -0.063 0.000 0.777 286 D CB 0.813 41.544 40.800 -0.116 0.000 1.156 286 D HN 0.427 nan 8.370 nan 0.000 0.537 287 V N 3.978 123.864 119.914 -0.047 0.000 2.469 287 V HA -0.251 3.892 4.120 0.037 0.000 0.251 287 V C 1.737 177.815 176.094 -0.027 0.000 1.064 287 V CA 1.832 64.116 62.300 -0.027 0.000 1.066 287 V CB -0.236 31.578 31.823 -0.016 0.000 0.667 287 V HN 0.548 nan 8.190 nan 0.000 0.461 288 D N -0.294 120.075 120.400 -0.052 0.000 2.363 288 D HA 0.005 4.668 4.640 0.037 0.000 0.220 288 D C 1.662 177.925 176.300 -0.062 0.000 0.994 288 D CA 1.014 54.984 54.000 -0.051 0.000 0.890 288 D CB 0.141 40.901 40.800 -0.067 0.000 0.906 288 D HN 0.702 nan 8.370 nan 0.000 0.530 289 I N -3.620 116.898 120.570 -0.087 0.000 4.227 289 I HA 0.256 4.448 4.170 0.037 0.000 0.334 289 I C 1.755 177.847 176.117 -0.042 0.000 1.341 289 I CA -0.358 60.893 61.300 -0.082 0.000 1.123 289 I CB 0.386 38.281 38.000 -0.175 0.000 1.097 289 I HN -0.317 nan 8.210 nan 0.000 0.399 290 R N 2.680 123.158 120.500 -0.037 0.000 2.117 290 R HA -0.188 4.174 4.340 0.037 0.000 0.243 290 R C 2.264 178.594 176.300 0.050 0.000 1.143 290 R CA 2.403 58.474 56.100 -0.047 0.000 0.968 290 R CB -0.361 29.938 30.300 -0.001 0.000 0.863 290 R HN 0.558 nan 8.270 nan 0.000 0.444 291 K N 0.492 120.967 120.400 0.124 0.000 2.097 291 K HA -0.141 4.201 4.320 0.037 0.000 0.205 291 K C 1.173 177.853 176.600 0.134 0.000 1.050 291 K CA 1.943 58.339 56.287 0.183 0.000 0.938 291 K CB 0.001 32.574 32.500 0.121 0.000 0.718 291 K HN -0.003 nan 8.250 nan 0.000 0.442 292 D N 1.042 121.488 120.400 0.076 0.000 2.219 292 D HA -0.075 4.587 4.640 0.037 0.000 0.205 292 D C 2.016 178.345 176.300 0.048 0.000 0.970 292 D CA 0.879 54.918 54.000 0.065 0.000 0.851 292 D CB 0.077 40.918 40.800 0.068 0.000 0.943 292 D HN 0.282 nan 8.370 nan 0.000 0.488 293 L N -0.384 120.841 121.223 0.003 0.000 2.023 293 L HA -0.174 4.189 4.340 0.037 0.000 0.205 293 L C 2.409 179.267 176.870 -0.020 0.000 1.073 293 L CA 0.905 55.713 54.840 -0.053 0.000 0.745 293 L CB -0.667 41.295 42.059 -0.162 0.000 0.900 293 L HN 0.004 nan 8.230 nan 0.000 0.435 294 Y N 0.775 121.100 120.300 0.042 0.000 2.241 294 Y HA -0.189 4.380 4.550 0.032 0.000 0.286 294 Y C 2.509 178.436 175.900 0.044 0.000 1.166 294 Y CA 1.342 59.472 58.100 0.051 0.000 1.203 294 Y CB -1.059 37.434 38.460 0.055 0.000 0.977 294 Y HN 0.138 nan 8.280 nan 0.000 0.529 295 G N -1.139 107.774 108.800 0.188 0.000 2.813 295 G HA2 -0.100 3.882 3.960 0.037 0.000 0.209 295 G HA3 -0.100 3.882 3.960 0.037 0.000 0.209 295 G C 0.537 175.487 174.900 0.084 0.000 1.150 295 G CA 0.172 45.344 45.100 0.119 0.000 0.785 295 G HN 0.319 nan 8.290 nan 0.000 0.535 296 N N 0.688 119.432 118.700 0.074 0.000 2.687 296 N HA 0.159 4.921 4.740 0.037 0.000 0.275 296 N C -1.140 174.397 175.510 0.044 0.000 1.789 296 N CA -0.152 52.927 53.050 0.049 0.000 0.806 296 N CB 2.151 40.657 38.487 0.031 0.000 1.256 296 N HN -0.124 nan 8.380 nan 0.000 0.500 297 V N 1.681 121.632 119.914 0.061 0.000 2.372 297 V HA 0.219 4.361 4.120 0.037 0.000 0.261 297 V C 0.558 176.683 176.094 0.053 0.000 1.055 297 V CA -0.422 61.913 62.300 0.058 0.000 0.930 297 V CB 1.181 33.056 31.823 0.086 0.000 1.031 297 V HN 0.065 nan 8.190 nan 0.000 0.479 298 V N 7.150 127.087 119.914 0.039 0.000 2.407 298 V HA 0.405 4.547 4.120 0.037 0.000 0.278 298 V C 0.134 176.252 176.094 0.040 0.000 1.037 298 V CA -0.463 61.860 62.300 0.037 0.000 0.900 298 V CB 1.498 33.336 31.823 0.026 0.000 0.983 298 V HN 0.620 nan 8.190 nan 0.000 0.459 299 L N 4.765 126.015 121.223 0.045 0.000 2.334 299 L HA 0.778 5.140 4.340 0.037 0.000 0.277 299 L C 0.256 177.146 176.870 0.033 0.000 1.075 299 L CA 0.075 54.942 54.840 0.044 0.000 0.804 299 L CB 1.620 43.714 42.059 0.057 0.000 1.174 299 L HN 0.798 nan 8.230 nan 0.000 0.438 300 S N 1.491 117.206 115.700 0.025 0.000 2.570 300 S HA 0.902 5.395 4.470 0.037 0.000 0.270 300 S C -0.503 174.095 174.600 -0.002 0.000 1.149 300 S CA 0.081 58.290 58.200 0.014 0.000 0.837 300 S CB 2.044 65.259 63.200 0.026 0.000 1.124 300 S HN 1.360 nan 8.310 nan 0.000 0.465 301 G N 0.682 109.464 108.800 -0.029 0.000 2.662 301 G HA2 0.296 4.278 3.960 0.037 0.000 0.686 301 G HA3 0.296 4.278 3.960 0.037 0.000 0.686 301 G C 0.663 175.501 174.900 -0.103 0.000 1.271 301 G CA -0.067 44.998 45.100 -0.058 0.000 0.816 301 G HN 1.820 nan 8.290 nan 0.000 0.608 302 G N -1.198 107.520 108.800 -0.137 0.000 2.422 302 G HA2 0.108 4.090 3.960 0.037 0.000 0.218 302 G HA3 0.108 4.090 3.960 0.037 0.000 0.218 302 G C 1.664 176.446 174.900 -0.196 0.000 1.140 302 G CA 2.194 47.184 45.100 -0.182 0.000 0.775 302 G HN 1.351 nan 8.290 nan 0.000 0.545 303 T N 0.799 115.277 114.554 -0.127 0.000 3.160 303 T HA -0.004 4.369 4.350 0.037 0.000 0.257 303 T C 2.322 177.019 174.700 -0.005 0.000 1.147 303 T CA 1.436 63.483 62.100 -0.089 0.000 1.064 303 T CB -0.156 68.725 68.868 0.021 0.000 0.949 303 T HN 0.523 nan 8.240 nan 0.000 0.526 304 T N -1.056 113.480 114.554 -0.031 0.000 3.122 304 T HA 0.221 4.594 4.350 0.037 0.000 0.250 304 T C 1.601 176.301 174.700 0.000 0.000 1.067 304 T CA -0.218 61.904 62.100 0.037 0.000 0.966 304 T CB -0.233 68.657 68.868 0.037 0.000 1.002 304 T HN 0.044 nan 8.240 nan 0.000 0.542 305 M N 0.695 120.212 119.600 -0.138 0.000 2.558 305 M HA 0.345 4.848 4.480 0.037 0.000 0.255 305 M C -0.255 175.996 176.300 -0.082 0.000 1.113 305 M CA -0.489 54.729 55.300 -0.137 0.000 1.097 305 M CB -1.106 31.373 32.600 -0.202 0.000 1.426 305 M HN 0.254 nan 8.290 nan 0.000 0.488 306 F N 2.096 122.081 119.950 0.057 0.000 2.608 306 F HA 0.077 4.626 4.527 0.037 0.000 0.380 306 F C -1.579 174.285 175.800 0.108 0.000 1.083 306 F CA -1.613 56.443 58.000 0.093 0.000 1.266 306 F CB -0.728 38.339 39.000 0.112 0.000 1.076 306 F HN -0.008 nan 8.300 nan 0.000 0.574 307 P HA 0.208 nan 4.420 nan 0.000 0.269 307 P C 0.731 178.182 177.300 0.252 0.000 1.209 307 P CA 0.767 64.003 63.100 0.225 0.000 0.776 307 P CB 0.851 32.657 31.700 0.178 0.000 0.876 308 G N 2.154 111.056 108.800 0.169 0.000 2.253 308 G HA2 -0.344 3.638 3.960 0.037 0.000 0.251 308 G HA3 -0.344 3.638 3.960 0.037 0.000 0.251 308 G C 0.961 175.944 174.900 0.138 0.000 0.998 308 G CA 0.260 45.449 45.100 0.147 0.000 0.621 308 G HN 0.546 nan 8.290 nan 0.000 0.524 309 I N 1.192 121.876 120.570 0.190 0.000 2.142 309 I HA 0.023 4.216 4.170 0.037 0.000 0.240 309 I C 3.045 179.267 176.117 0.175 0.000 1.078 309 I CA 2.392 63.822 61.300 0.218 0.000 1.343 309 I CB -0.334 37.831 38.000 0.275 0.000 1.046 309 I HN 0.387 nan 8.210 nan 0.000 0.405 310 A N 0.425 123.325 122.820 0.134 0.000 1.883 310 A HA -0.292 4.051 4.320 0.037 0.000 0.217 310 A C 1.925 179.559 177.584 0.083 0.000 1.186 310 A CA 2.313 54.413 52.037 0.106 0.000 0.624 310 A CB -0.894 18.157 19.000 0.084 0.000 0.822 310 A HN 0.508 nan 8.150 nan 0.000 0.444 311 D N -0.852 119.585 120.400 0.061 0.000 2.123 311 D HA -0.166 4.496 4.640 0.037 0.000 0.196 311 D C 2.072 178.375 176.300 0.005 0.000 0.992 311 D CA 1.667 55.685 54.000 0.030 0.000 0.833 311 D CB -0.329 40.481 40.800 0.018 0.000 0.954 311 D HN 0.414 nan 8.370 nan 0.000 0.455 312 R N 0.104 120.597 120.500 -0.012 0.000 2.120 312 R HA -0.022 4.341 4.340 0.037 0.000 0.234 312 R C 2.072 178.342 176.300 -0.051 0.000 1.123 312 R CA 0.931 56.956 56.100 -0.124 0.000 0.975 312 R CB -0.248 29.871 30.300 -0.302 0.000 0.866 312 R HN 0.071 nan 8.270 nan 0.000 0.446 313 M N 0.417 120.082 119.600 0.108 0.000 2.200 313 M HA -0.084 4.418 4.480 0.037 0.000 0.265 313 M C 1.894 178.267 176.300 0.121 0.000 1.066 313 M CA 1.211 56.624 55.300 0.188 0.000 1.127 313 M CB -1.111 31.617 32.600 0.214 0.000 1.379 313 M HN 0.295 nan 8.290 nan 0.000 0.420 314 N N 1.211 119.959 118.700 0.080 0.000 2.069 314 N HA -0.214 4.548 4.740 0.037 0.000 0.191 314 N C 1.702 177.232 175.510 0.033 0.000 1.031 314 N CA 1.629 54.714 53.050 0.059 0.000 0.852 314 N CB -0.089 38.423 38.487 0.042 0.000 1.018 314 N HN 0.409 nan 8.380 nan 0.000 0.423 315 K N 0.739 121.140 120.400 0.003 0.000 2.026 315 K HA -0.123 4.219 4.320 0.037 0.000 0.208 315 K C 1.622 178.211 176.600 -0.018 0.000 1.048 315 K CA 1.221 57.493 56.287 -0.025 0.000 0.929 315 K CB -0.016 32.447 32.500 -0.061 0.000 0.713 315 K HN 0.061 nan 8.250 nan 0.000 0.439 316 E N 0.713 120.908 120.200 -0.009 0.000 2.106 316 E HA -0.161 4.212 4.350 0.037 0.000 0.192 316 E C 2.109 178.770 176.600 0.100 0.000 0.984 316 E CA 0.913 57.336 56.400 0.038 0.000 0.806 316 E CB -0.132 29.601 29.700 0.055 0.000 0.750 316 E HN 0.295 nan 8.360 nan 0.000 0.458 317 L N 0.476 121.769 121.223 0.117 0.000 2.179 317 L HA -0.055 4.307 4.340 0.037 0.000 0.208 317 L C 2.374 179.265 176.870 0.034 0.000 1.096 317 L CA 1.161 56.076 54.840 0.125 0.000 0.779 317 L CB -0.405 41.774 42.059 0.200 0.000 0.922 317 L HN 0.040 nan 8.230 nan 0.000 0.443 318 T N -0.564 113.996 114.554 0.009 0.000 2.759 318 T HA -0.209 4.164 4.350 0.037 0.000 0.269 318 T C 1.830 176.495 174.700 -0.058 0.000 1.042 318 T CA 1.350 63.428 62.100 -0.038 0.000 1.140 318 T CB -0.235 68.617 68.868 -0.026 0.000 0.864 318 T HN 0.430 nan 8.240 nan 0.000 0.455 319 A N 0.143 122.937 122.820 -0.044 0.000 2.119 319 A HA 0.212 4.554 4.320 0.037 0.000 0.217 319 A C 2.049 179.573 177.584 -0.101 0.000 1.153 319 A CA 0.814 52.816 52.037 -0.057 0.000 0.692 319 A CB -0.381 18.595 19.000 -0.039 0.000 0.799 319 A HN 0.489 nan 8.150 nan 0.000 0.458 320 L N -1.395 119.740 121.223 -0.146 0.000 2.515 320 L HA 0.270 4.633 4.340 0.037 0.000 0.223 320 L C 1.590 178.306 176.870 -0.256 0.000 1.079 320 L CA 0.246 54.889 54.840 -0.328 0.000 0.857 320 L CB -0.133 41.578 42.059 -0.580 0.000 1.050 320 L HN 0.339 nan 8.230 nan 0.000 0.476 321 A N 0.319 123.048 122.820 -0.152 0.000 2.310 321 A HA 0.421 4.764 4.320 0.037 0.000 0.260 321 A C -2.177 175.331 177.584 -0.127 0.000 1.112 321 A CA -0.837 51.086 52.037 -0.190 0.000 0.804 321 A CB -0.603 18.126 19.000 -0.452 0.000 1.081 321 A HN -0.076 nan 8.150 nan 0.000 0.499 322 P HA 0.144 nan 4.420 nan 0.000 0.272 322 P C 0.790 178.039 177.300 -0.085 0.000 1.223 322 P CA 0.264 63.323 63.100 -0.068 0.000 0.784 322 P CB 0.862 32.535 31.700 -0.045 0.000 0.923 323 S N -0.161 115.507 115.700 -0.053 0.000 2.442 323 S HA -0.138 4.354 4.470 0.037 0.000 0.236 323 S C 1.320 175.892 174.600 -0.047 0.000 1.007 323 S CA 1.659 59.830 58.200 -0.049 0.000 0.965 323 S CB -1.363 61.818 63.200 -0.032 0.000 0.773 323 S HN 0.598 nan 8.310 nan 0.000 0.504 324 T N -1.426 113.101 114.554 -0.044 0.000 3.065 324 T HA 0.340 4.712 4.350 0.037 0.000 0.252 324 T C 0.454 175.126 174.700 -0.047 0.000 1.099 324 T CA -0.294 61.785 62.100 -0.035 0.000 1.063 324 T CB -0.426 68.430 68.868 -0.020 0.000 0.948 324 T HN 0.269 nan 8.240 nan 0.000 0.506 325 M N 2.839 122.386 119.600 -0.089 0.000 2.303 325 M HA 0.274 4.777 4.480 0.037 0.000 0.350 325 M C 0.030 176.272 176.300 -0.095 0.000 1.518 325 M CA -0.649 54.574 55.300 -0.127 0.000 1.070 325 M CB 0.130 32.538 32.600 -0.321 0.000 1.910 325 M HN 0.002 nan 8.290 nan 0.000 0.458 326 K N 4.988 125.367 120.400 -0.034 0.000 2.339 326 K HA 0.466 4.809 4.320 0.037 0.000 0.286 326 K C -1.343 175.272 176.600 0.026 0.000 1.050 326 K CA -0.005 56.281 56.287 -0.002 0.000 0.956 326 K CB 0.345 32.858 32.500 0.021 0.000 0.990 326 K HN 0.738 nan 8.250 nan 0.000 0.475 327 I N 4.197 124.782 120.570 0.026 0.000 2.436 327 I HA 0.304 4.496 4.170 0.037 0.000 0.289 327 I C -0.598 175.560 176.117 0.069 0.000 1.010 327 I CA -0.592 60.750 61.300 0.070 0.000 1.098 327 I CB 1.844 39.875 38.000 0.052 0.000 1.266 327 I HN 0.465 nan 8.210 nan 0.000 0.434 328 K N 7.054 127.507 120.400 0.088 0.000 2.541 328 K HA 0.520 4.862 4.320 0.037 0.000 0.250 328 K C -1.442 175.204 176.600 0.076 0.000 0.950 328 K CA -0.634 55.695 56.287 0.070 0.000 0.805 328 K CB 1.429 33.964 32.500 0.058 0.000 1.166 328 K HN 0.406 nan 8.250 nan 0.000 0.430 329 I N 5.653 126.265 120.570 0.071 0.000 2.315 329 I HA 0.274 4.466 4.170 0.037 0.000 0.291 329 I C -0.135 176.018 176.117 0.059 0.000 1.006 329 I CA -0.852 60.492 61.300 0.072 0.000 1.265 329 I CB 0.693 38.741 38.000 0.080 0.000 1.387 329 I HN 0.501 nan 8.210 nan 0.000 0.475 330 I N 5.859 126.461 120.570 0.055 0.000 2.330 330 I HA 0.473 4.665 4.170 0.037 0.000 0.289 330 I C 0.420 176.565 176.117 0.047 0.000 1.001 330 I CA -0.030 61.297 61.300 0.046 0.000 1.193 330 I CB 1.596 39.619 38.000 0.038 0.000 1.345 330 I HN 0.666 nan 8.210 nan 0.000 0.461 331 A N 7.890 130.738 122.820 0.047 0.000 2.893 331 A HA 0.744 5.086 4.320 0.037 0.000 0.333 331 A C -2.549 175.060 177.584 0.041 0.000 1.152 331 A CA -1.342 50.723 52.037 0.047 0.000 0.782 331 A CB -0.313 18.721 19.000 0.056 0.000 1.108 331 A HN 0.420 nan 8.150 nan 0.000 0.469 332 P HA 0.174 nan 4.420 nan 0.000 0.268 332 P C -2.038 175.284 177.300 0.036 0.000 1.208 332 P CA -0.907 62.216 63.100 0.039 0.000 0.777 332 P CB 0.512 32.239 31.700 0.044 0.000 0.875 333 P HA -0.107 nan 4.420 nan 0.000 0.222 333 P C 0.857 178.181 177.300 0.040 0.000 1.153 333 P CA 1.192 64.312 63.100 0.035 0.000 0.798 333 P CB -0.086 31.635 31.700 0.035 0.000 0.796 334 E N 0.912 121.145 120.200 0.056 0.000 2.368 334 E HA -0.041 4.331 4.350 0.037 0.000 0.188 334 E C 1.319 177.963 176.600 0.074 0.000 1.061 334 E CA -0.077 56.375 56.400 0.086 0.000 0.933 334 E CB -0.564 29.202 29.700 0.111 0.000 1.091 334 E HN 0.352 nan 8.360 nan 0.000 0.458 335 R N 1.107 121.624 120.500 0.027 0.000 2.237 335 R HA -0.004 4.358 4.340 0.037 0.000 0.219 335 R C 1.865 178.126 176.300 -0.065 0.000 1.080 335 R CA 0.445 56.548 56.100 0.005 0.000 0.995 335 R CB -0.372 29.932 30.300 0.007 0.000 0.875 335 R HN -0.065 nan 8.270 nan 0.000 0.462 336 K N 0.539 120.838 120.400 -0.167 0.000 2.218 336 K HA -0.159 4.183 4.320 0.037 0.000 0.205 336 K C 0.094 176.349 176.600 -0.575 0.000 1.046 336 K CA 1.366 57.398 56.287 -0.425 0.000 0.933 336 K CB 0.035 32.159 32.500 -0.626 0.000 0.728 336 K HN 0.370 nan 8.250 nan 0.000 0.454 337 Y N -1.000 119.314 120.300 0.023 0.000 2.715 337 Y HA 0.216 4.788 4.550 0.037 0.000 0.255 337 Y C 1.495 177.460 175.900 0.108 0.000 1.139 337 Y CA -0.382 57.753 58.100 0.057 0.000 1.151 337 Y CB 0.604 39.078 38.460 0.023 0.000 1.201 337 Y HN -0.129 nan 8.280 nan 0.000 0.556 338 S N -0.267 115.526 115.700 0.155 0.000 2.402 338 S HA -0.164 4.329 4.470 0.037 0.000 0.233 338 S C 2.114 176.798 174.600 0.139 0.000 1.030 338 S CA 1.631 59.909 58.200 0.131 0.000 1.003 338 S CB -0.183 63.061 63.200 0.074 0.000 0.813 338 S HN 0.344 nan 8.310 nan 0.000 0.477 339 V N -0.366 119.635 119.914 0.145 0.000 2.244 339 V HA -0.172 3.970 4.120 0.037 0.000 0.244 339 V C 1.789 177.971 176.094 0.146 0.000 1.042 339 V CA 1.902 64.277 62.300 0.125 0.000 1.006 339 V CB -0.780 31.113 31.823 0.116 0.000 0.641 339 V HN 0.700 nan 8.190 nan 0.000 0.446 340 W N 0.587 121.915 121.300 0.047 0.000 2.315 340 W HA -0.240 4.443 4.660 0.038 0.000 0.323 340 W C 2.337 178.853 176.519 -0.004 0.000 1.233 340 W CA 2.319 59.675 57.345 0.018 0.000 1.267 340 W CB -0.369 29.111 29.460 0.033 0.000 1.160 340 W HN 0.169 nan 8.180 nan 0.000 0.474 341 I N 0.613 121.439 120.570 0.427 0.000 2.145 341 I HA -0.354 3.838 4.170 0.037 0.000 0.244 341 I C 2.608 178.721 176.117 -0.006 0.000 1.075 341 I CA 1.814 63.268 61.300 0.255 0.000 1.332 341 I CB -1.398 36.755 38.000 0.254 0.000 1.033 341 I HN 0.251 nan 8.210 nan 0.000 0.410 342 G N 0.282 109.079 108.800 -0.004 0.000 2.440 342 G HA2 -0.203 3.780 3.960 0.037 0.000 0.218 342 G HA3 -0.203 3.780 3.960 0.037 0.000 0.218 342 G C 1.707 176.452 174.900 -0.258 0.000 1.154 342 G CA 0.875 45.938 45.100 -0.063 0.000 0.767 342 G HN 0.522 nan 8.290 nan 0.000 0.552 343 G N 0.277 108.884 108.800 -0.321 0.000 2.418 343 G HA2 -0.202 3.780 3.960 0.037 0.000 0.217 343 G HA3 -0.202 3.780 3.960 0.037 0.000 0.217 343 G C 2.081 176.607 174.900 -0.624 0.000 1.158 343 G CA 1.569 46.374 45.100 -0.491 0.000 0.771 343 G HN 0.490 nan 8.290 nan 0.000 0.545 344 S N 0.132 115.409 115.700 -0.704 0.000 2.359 344 S HA -0.081 4.412 4.470 0.037 0.000 0.224 344 S C 2.414 176.788 174.600 -0.376 0.000 1.035 344 S CA 1.163 58.989 58.200 -0.624 0.000 1.018 344 S CB -0.289 62.514 63.200 -0.662 0.000 0.876 344 S HN 0.378 nan 8.310 nan 0.000 0.448 345 I N 0.952 121.343 120.570 -0.298 0.000 2.127 345 I HA -0.193 3.999 4.170 0.037 0.000 0.241 345 I C 2.383 178.285 176.117 -0.359 0.000 1.075 345 I CA 1.207 62.365 61.300 -0.237 0.000 1.334 345 I CB -0.434 37.481 38.000 -0.143 0.000 1.040 345 I HN 0.334 nan 8.210 nan 0.000 0.405 346 L N 1.261 122.151 121.223 -0.554 0.000 1.989 346 L HA -0.188 4.175 4.340 0.037 0.000 0.211 346 L C 2.487 178.828 176.870 -0.881 0.000 1.071 346 L CA 2.311 56.684 54.840 -0.778 0.000 0.749 346 L CB -0.747 40.694 42.059 -1.030 0.000 0.890 346 L HN 0.205 nan 8.230 nan 0.000 0.431 347 A N -1.963 120.263 122.820 -0.989 0.000 2.067 347 A HA -0.102 4.240 4.320 0.037 0.000 0.219 347 A C 2.301 179.688 177.584 -0.328 0.000 1.158 347 A CA 1.552 52.991 52.037 -0.996 0.000 0.661 347 A CB -0.663 17.943 19.000 -0.657 0.000 0.801 347 A HN 0.522 nan 8.150 nan 0.000 0.452 348 S N -0.471 115.070 115.700 -0.266 0.000 2.522 348 S HA 0.189 4.681 4.470 0.037 0.000 0.227 348 S C 0.629 175.187 174.600 -0.069 0.000 0.986 348 S CA -0.065 58.069 58.200 -0.110 0.000 0.929 348 S CB -0.330 62.806 63.200 -0.106 0.000 0.769 348 S HN 0.485 nan 8.310 nan 0.000 0.529 349 L N 1.288 122.446 121.223 -0.108 0.000 2.426 349 L HA 0.185 4.547 4.340 0.037 0.000 0.271 349 L C 1.435 178.307 176.870 0.003 0.000 1.169 349 L CA -0.364 54.442 54.840 -0.058 0.000 0.836 349 L CB 0.683 42.688 42.059 -0.091 0.000 1.112 349 L HN 0.065 nan 8.230 nan 0.000 0.465 350 S N 0.018 115.721 115.700 0.006 0.000 2.419 350 S HA -0.151 4.341 4.470 0.037 0.000 0.233 350 S C 1.832 176.434 174.600 0.004 0.000 1.016 350 S CA 1.701 59.912 58.200 0.020 0.000 0.974 350 S CB -0.195 63.012 63.200 0.012 0.000 0.786 350 S HN 0.946 nan 8.310 nan 0.000 0.492 351 T N -1.004 113.539 114.554 -0.017 0.000 3.055 351 T HA 0.046 4.419 4.350 0.037 0.000 0.265 351 T C 1.399 176.039 174.700 -0.099 0.000 1.111 351 T CA 0.367 62.438 62.100 -0.047 0.000 1.118 351 T CB -0.507 68.335 68.868 -0.044 0.000 0.909 351 T HN 0.352 nan 8.240 nan 0.000 0.501 352 F N 2.327 122.115 119.950 -0.270 0.000 2.604 352 F HA 0.091 4.640 4.527 0.035 0.000 0.298 352 F C 2.209 177.716 175.800 -0.489 0.000 1.131 352 F CA 0.417 58.140 58.000 -0.463 0.000 1.457 352 F CB -0.241 38.421 39.000 -0.563 0.000 1.095 352 F HN 0.043 nan 8.300 nan 0.000 0.574 353 Q N 0.694 120.352 119.800 -0.237 0.000 2.224 353 Q HA -0.223 4.139 4.340 0.037 0.000 0.203 353 Q C 2.087 178.014 176.000 -0.121 0.000 0.970 353 Q CA 1.592 57.338 55.803 -0.095 0.000 0.865 353 Q CB -0.848 27.971 28.738 0.134 0.000 0.922 353 Q HN 0.734 nan 8.270 nan 0.000 0.445 354 Q N -0.184 119.503 119.800 -0.189 0.000 2.167 354 Q HA -0.055 4.308 4.340 0.037 0.000 0.202 354 Q C 1.775 177.647 176.000 -0.213 0.000 0.970 354 Q CA 1.180 56.900 55.803 -0.138 0.000 0.855 354 Q CB -0.288 28.387 28.738 -0.105 0.000 0.911 354 Q HN 0.309 nan 8.270 nan 0.000 0.438 355 M N -0.537 118.766 119.600 -0.495 0.000 2.558 355 M HA 0.093 4.596 4.480 0.037 0.000 0.255 355 M C -0.237 175.813 176.300 -0.417 0.000 1.113 355 M CA 0.192 55.163 55.300 -0.549 0.000 1.097 355 M CB -0.042 32.008 32.600 -0.917 0.000 1.426 355 M HN 0.133 nan 8.290 nan 0.000 0.488 356 W N 1.610 122.672 121.300 -0.398 0.000 2.231 356 W HA 0.124 4.809 4.660 0.041 0.000 0.341 356 W C -0.115 176.429 176.519 0.041 0.000 1.298 356 W CA -0.698 56.566 57.345 -0.135 0.000 1.266 356 W CB 0.062 29.456 29.460 -0.110 0.000 1.172 356 W HN -0.009 nan 8.180 nan 0.000 0.568 357 I N 3.966 124.801 120.570 0.442 0.000 2.379 357 I HA 0.023 4.216 4.170 0.037 0.000 0.290 357 I C 0.803 177.156 176.117 0.392 0.000 1.063 357 I CA -0.214 61.300 61.300 0.357 0.000 1.351 357 I CB 0.073 38.300 38.000 0.379 0.000 1.410 357 I HN 0.337 nan 8.210 nan 0.000 0.505 358 S N 4.890 120.716 115.700 0.211 0.000 2.603 358 S HA 0.198 4.690 4.470 0.037 0.000 0.268 358 S C 0.997 175.592 174.600 -0.009 0.000 1.317 358 S CA -0.729 57.550 58.200 0.132 0.000 1.012 358 S CB 1.667 64.903 63.200 0.060 0.000 0.926 358 S HN 0.644 nan 8.310 nan 0.000 0.539 359 K N 0.838 121.245 120.400 0.012 0.000 2.097 359 K HA -0.108 4.234 4.320 0.037 0.000 0.206 359 K C 1.921 178.436 176.600 -0.141 0.000 1.049 359 K CA 1.805 57.998 56.287 -0.157 0.000 0.933 359 K CB -0.593 31.937 32.500 0.050 0.000 0.717 359 K HN 0.707 nan 8.250 nan 0.000 0.442 360 E N 1.201 121.361 120.200 -0.066 0.000 2.077 360 E HA -0.179 4.194 4.350 0.037 0.000 0.193 360 E C 1.554 178.108 176.600 -0.076 0.000 0.989 360 E CA 1.707 58.074 56.400 -0.056 0.000 0.800 360 E CB -0.132 29.550 29.700 -0.030 0.000 0.746 360 E HN 0.510 nan 8.360 nan 0.000 0.452 361 E N -1.032 119.123 120.200 -0.075 0.000 2.051 361 E HA -0.214 4.158 4.350 0.037 0.000 0.192 361 E C 1.992 178.507 176.600 -0.140 0.000 0.991 361 E CA 1.255 57.609 56.400 -0.077 0.000 0.799 361 E CB -0.418 29.268 29.700 -0.025 0.000 0.748 361 E HN 0.351 nan 8.360 nan 0.000 0.449 362 Y N 2.371 122.436 120.300 -0.391 0.000 2.128 362 Y HA -0.281 4.291 4.550 0.037 0.000 0.284 362 Y C 1.808 177.542 175.900 -0.277 0.000 1.154 362 Y CA 1.961 59.780 58.100 -0.468 0.000 1.149 362 Y CB -0.124 37.705 38.460 -1.052 0.000 0.976 362 Y HN -0.019 nan 8.280 nan 0.000 0.505 363 D N 0.067 120.355 120.400 -0.186 0.000 2.123 363 D HA -0.188 4.474 4.640 0.037 0.000 0.196 363 D C 2.043 178.236 176.300 -0.179 0.000 0.992 363 D CA 1.691 55.599 54.000 -0.153 0.000 0.833 363 D CB -0.269 40.495 40.800 -0.061 0.000 0.954 363 D HN 0.566 nan 8.370 nan 0.000 0.455 364 E N -0.297 119.811 120.200 -0.153 0.000 2.072 364 E HA -0.049 4.324 4.350 0.037 0.000 0.191 364 E C 1.502 178.013 176.600 -0.148 0.000 0.985 364 E CA 0.982 57.308 56.400 -0.123 0.000 0.801 364 E CB 0.291 29.939 29.700 -0.086 0.000 0.750 364 E HN 0.060 nan 8.360 nan 0.000 0.452 365 S N -1.224 114.357 115.700 -0.199 0.000 2.549 365 S HA 0.328 4.820 4.470 0.037 0.000 0.225 365 S C 0.434 174.879 174.600 -0.259 0.000 1.039 365 S CA 0.120 58.211 58.200 -0.181 0.000 0.942 365 S CB 1.518 64.648 63.200 -0.117 0.000 0.881 365 S HN 0.490 nan 8.310 nan 0.000 0.503 366 G N 2.138 110.646 108.800 -0.487 0.000 2.698 366 G HA2 -0.153 3.830 3.960 0.037 0.000 0.225 366 G HA3 -0.153 3.830 3.960 0.037 0.000 0.225 366 G C -2.668 171.970 174.900 -0.438 0.000 1.345 366 G CA -0.430 44.303 45.100 -0.612 0.000 0.871 366 G HN 0.117 nan 8.290 nan 0.000 0.540 367 P HA -0.018 nan 4.420 nan 0.000 0.220 367 P C 2.145 179.393 177.300 -0.087 0.000 1.148 367 P CA 2.312 65.451 63.100 0.064 0.000 0.803 367 P CB -0.116 31.643 31.700 0.099 0.000 0.782 368 S N -0.847 114.783 115.700 -0.116 0.000 2.500 368 S HA -0.153 4.340 4.470 0.037 0.000 0.239 368 S C 1.859 176.372 174.600 -0.145 0.000 0.989 368 S CA 0.458 58.563 58.200 -0.157 0.000 0.951 368 S CB -1.550 61.681 63.200 0.051 0.000 0.759 368 S HN -0.037 nan 8.310 nan 0.000 0.523 369 I N 1.678 122.195 120.570 -0.089 0.000 2.236 369 I HA -0.152 4.040 4.170 0.037 0.000 0.249 369 I C 2.321 178.425 176.117 -0.021 0.000 1.102 369 I CA 0.988 62.270 61.300 -0.030 0.000 1.365 369 I CB -0.592 37.402 38.000 -0.010 0.000 1.051 369 I HN 0.288 nan 8.210 nan 0.000 0.420 370 V N 0.788 120.640 119.914 -0.103 0.000 2.568 370 V HA -0.319 3.824 4.120 0.037 0.000 0.253 370 V C 2.437 178.521 176.094 -0.017 0.000 1.072 370 V CA 2.191 64.438 62.300 -0.090 0.000 1.084 370 V CB -0.934 30.819 31.823 -0.116 0.000 0.676 370 V HN 0.543 nan 8.190 nan 0.000 0.469 371 H N 0.242 119.360 119.070 0.080 0.000 2.395 371 H HA 0.038 4.616 4.556 0.037 0.000 0.299 371 H C 2.467 177.852 175.328 0.095 0.000 1.070 371 H CA 1.334 57.426 56.048 0.073 0.000 1.356 371 H CB -0.254 29.531 29.762 0.038 0.000 1.401 371 H HN 0.372 nan 8.280 nan 0.000 0.524 372 R N 0.995 121.616 120.500 0.203 0.000 2.090 372 R HA 0.017 4.379 4.340 0.037 0.000 0.228 372 R C 2.024 178.501 176.300 0.295 0.000 1.110 372 R CA 0.678 56.891 56.100 0.188 0.000 0.973 372 R CB -0.209 30.167 30.300 0.126 0.000 0.869 372 R HN 0.292 nan 8.270 nan 0.000 0.440 373 K N -0.576 119.965 120.400 0.235 0.000 2.334 373 K HA 0.161 4.503 4.320 0.037 0.000 0.195 373 K C -0.177 176.541 176.600 0.197 0.000 1.045 373 K CA 0.227 56.646 56.287 0.220 0.000 1.004 373 K CB 0.639 33.231 32.500 0.153 0.000 0.837 373 K HN 0.016 nan 8.250 nan 0.000 0.510 374 C N 1.933 121.325 119.300 0.153 0.000 2.294 374 C HA 0.585 5.068 4.460 0.037 0.000 0.319 374 C C -0.614 174.524 174.990 0.247 0.000 1.164 374 C CA -1.109 57.886 59.018 -0.039 0.000 1.497 374 C CB -1.362 26.122 27.740 -0.427 0.000 2.061 374 C HN 0.393 nan 8.230 nan 0.000 0.438 375 F N 0.000 120.044 119.950 0.157 0.000 2.286 375 F HA 0.000 4.549 4.527 0.036 0.000 0.279 375 F CA 0.000 58.118 58.000 0.197 0.000 1.383 375 F CB 0.000 39.110 39.000 0.183 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574