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 1d4f_1_C DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIEPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.321 176.300 0.035 0.000 2.045 2 D CA 0.000 54.013 54.000 0.022 0.000 0.868 2 D CB 0.000 40.805 40.800 0.009 0.000 0.688 3 K N 1.361 121.777 120.400 0.027 0.000 2.218 3 K HA 0.081 4.404 4.320 0.006 0.000 0.250 3 K C -0.341 176.305 176.600 0.077 0.000 1.024 3 K CA 0.203 56.513 56.287 0.038 0.000 0.842 3 K CB 0.011 32.498 32.500 -0.022 0.000 1.041 3 K HN 0.353 nan 8.250 nan 0.000 0.522 4 L N 1.903 123.203 121.223 0.128 0.000 2.357 4 L HA 0.222 4.566 4.340 0.006 0.000 0.273 4 L C -1.394 175.636 176.870 0.267 0.000 1.080 4 L CA -1.778 53.180 54.840 0.197 0.000 0.803 4 L CB 1.360 43.623 42.059 0.340 0.000 1.174 4 L HN 0.667 nan 8.230 nan 0.000 0.443 5 P HA 0.025 nan 4.420 nan 0.000 0.245 5 P C -1.098 176.359 177.300 0.261 0.000 1.203 5 P CA 0.490 63.737 63.100 0.246 0.000 0.792 5 P CB 0.212 32.046 31.700 0.224 0.000 0.997 6 Y N -2.940 117.335 120.300 -0.041 0.000 2.739 6 Y HA 0.529 5.082 4.550 0.006 0.000 0.377 6 Y C -1.961 173.813 175.900 -0.211 0.000 1.209 6 Y CA -1.846 55.885 58.100 -0.615 0.000 1.448 6 Y CB -0.058 38.174 38.460 -0.380 0.000 1.428 6 Y HN -0.227 nan 8.280 nan 0.000 0.530 7 K N 3.770 124.038 120.400 -0.219 0.000 2.613 7 K HA 0.734 5.058 4.320 0.006 0.000 0.248 7 K C -1.764 175.025 176.600 0.316 0.000 0.959 7 K CA -0.220 56.114 56.287 0.079 0.000 0.855 7 K CB 1.731 34.528 32.500 0.496 0.000 1.143 7 K HN 1.316 nan 8.250 nan 0.000 0.437 8 V N 0.731 120.787 119.914 0.237 0.000 3.158 8 V HA 0.858 4.982 4.120 0.006 0.000 0.311 8 V C 0.709 176.871 176.094 0.113 0.000 1.181 8 V CA -0.044 62.439 62.300 0.306 0.000 1.054 8 V CB 1.376 33.370 31.823 0.285 0.000 1.085 8 V HN 0.687 nan 8.190 nan 0.000 0.446 9 A N 0.235 123.155 122.820 0.166 0.000 1.826 9 A HA 0.122 4.445 4.320 0.006 0.000 0.214 9 A C 1.046 178.660 177.584 0.050 0.000 1.212 9 A CA 1.935 54.012 52.037 0.066 0.000 0.605 9 A CB -0.536 18.561 19.000 0.162 0.000 0.861 9 A HN 1.015 nan 8.150 nan 0.000 0.447 10 D N -1.117 119.339 120.400 0.094 0.000 2.378 10 D HA 0.305 4.949 4.640 0.006 0.000 0.265 10 D C 0.246 176.605 176.300 0.097 0.000 1.229 10 D CA -0.540 53.511 54.000 0.086 0.000 0.914 10 D CB 0.539 41.395 40.800 0.092 0.000 1.140 10 D HN 0.067 nan 8.370 nan 0.000 0.516 11 I N 2.090 122.721 120.570 0.102 0.000 2.730 11 I HA -0.093 4.081 4.170 0.006 0.000 0.266 11 I C 1.877 178.032 176.117 0.062 0.000 1.228 11 I CA 1.280 62.626 61.300 0.077 0.000 1.445 11 I CB 0.140 38.196 38.000 0.092 0.000 1.102 11 I HN 0.467 nan 8.210 nan 0.000 0.464 12 G N -0.703 108.144 108.800 0.078 0.000 3.026 12 G HA2 0.009 3.972 3.960 0.006 0.000 0.208 12 G HA3 0.009 3.972 3.960 0.006 0.000 0.208 12 G C 1.032 176.002 174.900 0.118 0.000 1.169 12 G CA -0.073 45.076 45.100 0.082 0.000 0.788 12 G HN 0.289 nan 8.290 nan 0.000 0.533 13 L N 0.440 121.741 121.223 0.130 0.000 2.607 13 L HA 0.387 4.730 4.340 0.006 0.000 0.228 13 L C 2.706 179.663 176.870 0.146 0.000 1.123 13 L CA 0.208 55.164 54.840 0.193 0.000 0.890 13 L CB -0.337 41.828 42.059 0.177 0.000 1.103 13 L HN 0.212 nan 8.230 nan 0.000 0.468 14 A N 0.416 123.284 122.820 0.080 0.000 1.927 14 A HA -0.266 4.058 4.320 0.006 0.000 0.220 14 A C 2.512 180.129 177.584 0.055 0.000 1.185 14 A CA 2.176 54.232 52.037 0.031 0.000 0.639 14 A CB -0.586 18.415 19.000 0.002 0.000 0.820 14 A HN 0.376 nan 8.150 nan 0.000 0.451 15 A N -1.845 121.038 122.820 0.104 0.000 1.898 15 A HA -0.103 4.221 4.320 0.006 0.000 0.216 15 A C 1.972 179.681 177.584 0.209 0.000 1.181 15 A CA 1.620 53.730 52.037 0.121 0.000 0.620 15 A CB -0.842 18.224 19.000 0.111 0.000 0.819 15 A HN 0.953 nan 8.150 nan 0.000 0.442 16 W N 1.237 122.573 121.300 0.060 0.000 2.425 16 W HA 0.028 4.691 4.660 0.006 0.000 0.277 16 W C 1.906 178.494 176.519 0.116 0.000 1.231 16 W CA 1.049 58.450 57.345 0.093 0.000 1.248 16 W CB -0.730 28.800 29.460 0.117 0.000 1.117 16 W HN 0.194 nan 8.180 nan 0.000 0.568 17 G N 0.329 109.120 108.800 -0.015 0.000 2.430 17 G HA2 -0.211 3.753 3.960 0.006 0.000 0.216 17 G HA3 -0.211 3.753 3.960 0.006 0.000 0.216 17 G C 1.572 176.381 174.900 -0.151 0.000 1.146 17 G CA 0.721 45.641 45.100 -0.301 0.000 0.793 17 G HN 0.150 nan 8.290 nan 0.000 0.537 18 R N 1.256 121.736 120.500 -0.033 0.000 2.081 18 R HA 0.052 4.395 4.340 0.006 0.000 0.235 18 R C 2.380 178.687 176.300 0.013 0.000 1.131 18 R CA 1.303 57.392 56.100 -0.018 0.000 0.960 18 R CB -0.478 29.827 30.300 0.008 0.000 0.856 18 R HN 0.279 nan 8.270 nan 0.000 0.436 19 K N -0.217 120.228 120.400 0.075 0.000 2.057 19 K HA -0.052 4.271 4.320 0.006 0.000 0.207 19 K C 2.050 178.698 176.600 0.080 0.000 1.049 19 K CA 1.395 57.741 56.287 0.099 0.000 0.931 19 K CB -0.271 32.331 32.500 0.170 0.000 0.714 19 K HN 0.234 nan 8.250 nan 0.000 0.440 20 A N 1.940 124.800 122.820 0.067 0.000 1.883 20 A HA -0.159 4.164 4.320 0.006 0.000 0.217 20 A C 2.226 179.790 177.584 -0.034 0.000 1.186 20 A CA 1.323 53.366 52.037 0.010 0.000 0.624 20 A CB -0.751 18.161 19.000 -0.147 0.000 0.822 20 A HN 0.159 nan 8.150 nan 0.000 0.444 21 L N -0.437 120.742 121.223 -0.074 0.000 2.042 21 L HA -0.219 4.125 4.340 0.006 0.000 0.210 21 L C 2.087 178.945 176.870 -0.021 0.000 1.076 21 L CA 1.660 56.462 54.840 -0.063 0.000 0.749 21 L CB -0.748 41.261 42.059 -0.083 0.000 0.893 21 L HN 0.357 nan 8.230 nan 0.000 0.432 22 D N 0.032 120.429 120.400 -0.005 0.000 2.178 22 D HA -0.140 4.504 4.640 0.006 0.000 0.202 22 D C 2.223 178.536 176.300 0.020 0.000 0.974 22 D CA 1.134 55.139 54.000 0.008 0.000 0.841 22 D CB -0.071 40.737 40.800 0.015 0.000 0.953 22 D HN 0.354 nan 8.370 nan 0.000 0.478 23 I N 0.852 121.440 120.570 0.029 0.000 2.286 23 I HA -0.161 4.012 4.170 0.006 0.000 0.245 23 I C 2.398 178.540 176.117 0.041 0.000 1.104 23 I CA 0.854 62.178 61.300 0.040 0.000 1.397 23 I CB -0.373 37.661 38.000 0.056 0.000 1.072 23 I HN -0.067 nan 8.210 nan 0.000 0.417 24 A N 0.573 123.412 122.820 0.032 0.000 1.930 24 A HA -0.196 4.127 4.320 0.006 0.000 0.217 24 A C 2.219 179.830 177.584 0.045 0.000 1.175 24 A CA 1.400 53.460 52.037 0.039 0.000 0.627 24 A CB -0.524 18.487 19.000 0.019 0.000 0.815 24 A HN 0.397 nan 8.150 nan 0.000 0.443 25 E N -0.360 119.858 120.200 0.030 0.000 2.085 25 E HA -0.221 4.133 4.350 0.006 0.000 0.194 25 E C 1.826 178.451 176.600 0.042 0.000 0.994 25 E CA 1.221 57.639 56.400 0.030 0.000 0.801 25 E CB -0.239 29.469 29.700 0.014 0.000 0.743 25 E HN 0.783 nan 8.360 nan 0.000 0.453 26 N N -0.052 118.673 118.700 0.042 0.000 2.519 26 N HA -0.151 4.593 4.740 0.006 0.000 0.186 26 N C 1.358 176.914 175.510 0.076 0.000 1.062 26 N CA 0.434 53.512 53.050 0.047 0.000 0.910 26 N CB 0.283 38.792 38.487 0.036 0.000 0.958 26 N HN 0.086 nan 8.380 nan 0.000 0.445 27 E N -0.327 119.936 120.200 0.105 0.000 2.473 27 E HA 0.104 4.458 4.350 0.006 0.000 0.204 27 E C -0.007 176.747 176.600 0.257 0.000 0.994 27 E CA 0.098 56.612 56.400 0.189 0.000 0.945 27 E CB 0.469 30.274 29.700 0.174 0.000 0.990 27 E HN 0.441 nan 8.360 nan 0.000 0.493 28 M N 1.872 121.558 119.600 0.142 0.000 3.512 28 M HA 0.168 4.651 4.480 0.006 0.000 0.231 28 M C -1.993 174.342 176.300 0.058 0.000 1.345 28 M CA -1.475 53.889 55.300 0.106 0.000 1.504 28 M CB 0.262 32.905 32.600 0.072 0.000 1.074 28 M HN -0.222 nan 8.290 nan 0.000 0.615 29 P HA -0.162 nan 4.420 nan 0.000 0.213 29 P C 1.609 178.753 177.300 -0.259 0.000 1.170 29 P CA 1.648 64.675 63.100 -0.122 0.000 0.902 29 P CB 0.025 31.631 31.700 -0.156 0.000 0.789 30 G N 0.282 108.766 108.800 -0.528 0.000 2.628 30 G HA2 -0.299 3.664 3.960 0.006 0.000 0.217 30 G HA3 -0.299 3.664 3.960 0.006 0.000 0.217 30 G C 1.594 176.468 174.900 -0.044 0.000 1.240 30 G CA 1.064 45.993 45.100 -0.284 0.000 0.792 30 G HN 0.207 nan 8.290 nan 0.000 0.593 31 L N -0.016 121.232 121.223 0.042 0.000 2.051 31 L HA -0.183 4.160 4.340 0.006 0.000 0.214 31 L C 3.076 179.962 176.870 0.027 0.000 1.076 31 L CA 1.312 56.188 54.840 0.061 0.000 0.758 31 L CB -0.354 41.761 42.059 0.093 0.000 0.890 31 L HN 0.250 nan 8.230 nan 0.000 0.433 32 M N -1.188 118.414 119.600 0.002 0.000 2.394 32 M HA -0.137 4.346 4.480 0.006 0.000 0.264 32 M C 2.183 178.467 176.300 -0.026 0.000 1.073 32 M CA 1.205 56.500 55.300 -0.009 0.000 1.111 32 M CB -1.187 31.406 32.600 -0.011 0.000 1.401 32 M HN 0.148 nan 8.290 nan 0.000 0.448 33 R N 0.795 121.270 120.500 -0.043 0.000 2.119 33 R HA 0.098 4.441 4.340 0.006 0.000 0.222 33 R C 1.860 178.132 176.300 -0.046 0.000 1.088 33 R CA 1.065 57.129 56.100 -0.060 0.000 0.984 33 R CB -0.247 30.002 30.300 -0.085 0.000 0.884 33 R HN 0.196 nan 8.270 nan 0.000 0.447 34 M N -0.071 119.540 119.600 0.020 0.000 2.394 34 M HA -0.001 4.483 4.480 0.006 0.000 0.264 34 M C 1.774 178.135 176.300 0.101 0.000 1.073 34 M CA 1.243 56.616 55.300 0.120 0.000 1.111 34 M CB -0.427 32.273 32.600 0.167 0.000 1.401 34 M HN 0.136 nan 8.290 nan 0.000 0.448 35 R N 0.999 121.519 120.500 0.033 0.000 2.055 35 R HA -0.096 4.247 4.340 0.006 0.000 0.226 35 R C 1.504 177.790 176.300 -0.023 0.000 1.135 35 R CA 1.246 57.358 56.100 0.021 0.000 0.959 35 R CB -0.341 29.963 30.300 0.006 0.000 0.854 35 R HN 0.537 nan 8.270 nan 0.000 0.431 36 E N 0.229 120.397 120.200 -0.054 0.000 2.357 36 E HA -0.071 4.282 4.350 0.006 0.000 0.194 36 E C 1.060 177.572 176.600 -0.146 0.000 1.177 36 E CA 0.485 56.839 56.400 -0.077 0.000 0.998 36 E CB 0.152 29.813 29.700 -0.065 0.000 1.106 36 E HN 0.321 nan 8.360 nan 0.000 0.470 37 M N -1.151 118.310 119.600 -0.232 0.000 1.999 37 M HA 0.132 4.616 4.480 0.006 0.000 0.312 37 M C 0.024 175.937 176.300 -0.645 0.000 0.982 37 M CA 0.056 55.055 55.300 -0.502 0.000 1.125 37 M CB 1.020 33.166 32.600 -0.757 0.000 2.053 37 M HN 0.125 nan 8.290 nan 0.000 0.703 38 Y N -1.068 119.235 120.300 0.004 0.000 2.626 38 Y HA 0.337 4.891 4.550 0.006 0.000 0.248 38 Y C 1.930 177.835 175.900 0.008 0.000 1.147 38 Y CA -0.220 57.886 58.100 0.010 0.000 1.219 38 Y CB -0.090 38.378 38.460 0.014 0.000 1.279 38 Y HN 0.025 nan 8.280 nan 0.000 0.541 39 S N 0.466 116.222 115.700 0.093 0.000 2.368 39 S HA -0.202 4.272 4.470 0.006 0.000 0.225 39 S C 2.331 176.963 174.600 0.053 0.000 1.030 39 S CA 1.315 59.551 58.200 0.060 0.000 0.999 39 S CB -0.389 62.825 63.200 0.023 0.000 0.844 39 S HN 0.482 nan 8.310 nan 0.000 0.459 40 A N 2.260 125.106 122.820 0.042 0.000 1.854 40 A HA -0.049 4.275 4.320 0.006 0.000 0.214 40 A C 2.363 179.982 177.584 0.058 0.000 1.192 40 A CA 1.758 53.818 52.037 0.037 0.000 0.611 40 A CB -0.973 18.039 19.000 0.020 0.000 0.832 40 A HN 0.598 nan 8.150 nan 0.000 0.442 41 S N -0.173 115.580 115.700 0.089 0.000 2.515 41 S HA -0.004 4.469 4.470 0.006 0.000 0.231 41 S C 0.547 175.212 174.600 0.108 0.000 0.987 41 S CA 0.509 58.774 58.200 0.107 0.000 0.936 41 S CB -0.503 62.792 63.200 0.158 0.000 0.766 41 S HN 0.503 nan 8.310 nan 0.000 0.528 42 K N 1.757 122.224 120.400 0.111 0.000 4.789 42 K HA -0.126 4.198 4.320 0.006 0.000 0.290 42 K C -2.100 174.554 176.600 0.090 0.000 0.798 42 K CA 0.614 56.954 56.287 0.089 0.000 0.860 42 K CB -1.031 31.507 32.500 0.062 0.000 1.852 42 K HN 0.419 nan 8.250 nan 0.000 0.413 43 P HA -0.121 nan 4.420 nan 0.000 0.229 43 P C 0.535 177.919 177.300 0.140 0.000 1.160 43 P CA 0.983 64.122 63.100 0.064 0.000 0.777 43 P CB 0.295 31.953 31.700 -0.070 0.000 0.814 44 L N -0.437 120.841 121.223 0.091 0.000 3.073 44 L HA 0.264 4.608 4.340 0.006 0.000 0.242 44 L C 0.792 177.675 176.870 0.022 0.000 1.317 44 L CA -0.510 54.360 54.840 0.050 0.000 1.081 44 L CB 0.014 42.013 42.059 -0.100 0.000 1.456 44 L HN -0.206 nan 8.230 nan 0.000 0.525 45 K N 1.147 121.640 120.400 0.156 0.000 2.234 45 K HA 0.407 4.730 4.320 0.006 0.000 0.282 45 K C 0.892 177.631 176.600 0.232 0.000 1.039 45 K CA 0.533 56.892 56.287 0.120 0.000 0.928 45 K CB 1.274 33.838 32.500 0.107 0.000 1.039 45 K HN 0.345 nan 8.250 nan 0.000 0.470 46 G N 2.113 110.977 108.800 0.107 0.000 2.157 46 G HA2 -0.220 3.744 3.960 0.006 0.000 0.239 46 G HA3 -0.220 3.744 3.960 0.006 0.000 0.239 46 G C 0.009 174.924 174.900 0.024 0.000 0.982 46 G CA 0.191 45.396 45.100 0.176 0.000 0.650 46 G HN 0.862 nan 8.290 nan 0.000 0.527 47 A N 0.135 122.689 122.820 -0.444 0.000 2.301 47 A HA 0.842 5.166 4.320 0.006 0.000 0.312 47 A C 0.512 177.656 177.584 -0.733 0.000 1.182 47 A CA -0.430 50.917 52.037 -1.150 0.000 0.826 47 A CB 0.637 18.760 19.000 -1.463 0.000 1.134 47 A HN 0.386 nan 8.150 nan 0.000 0.501 48 R N 2.913 122.924 120.500 -0.816 0.000 2.443 48 R HA 0.301 4.645 4.340 0.006 0.000 0.287 48 R C -0.893 175.053 176.300 -0.590 0.000 1.425 48 R CA -0.207 55.290 56.100 -1.006 0.000 1.300 48 R CB 0.688 29.988 30.300 -1.667 0.000 1.129 48 R HN 0.729 nan 8.270 nan 0.000 0.577 49 I N 1.315 121.755 120.570 -0.216 0.000 2.496 49 I HA 0.316 4.490 4.170 0.006 0.000 0.285 49 I C 0.486 176.729 176.117 0.210 0.000 1.080 49 I CA -0.395 60.900 61.300 -0.009 0.000 1.404 49 I CB 1.217 39.204 38.000 -0.023 0.000 1.403 49 I HN 0.383 nan 8.210 nan 0.000 0.539 50 A N 5.168 128.023 122.820 0.059 0.000 2.273 50 A HA 0.751 5.074 4.320 0.006 0.000 0.315 50 A C 0.132 177.542 177.584 -0.290 0.000 1.256 50 A CA -0.404 51.587 52.037 -0.076 0.000 0.851 50 A CB 0.968 19.900 19.000 -0.113 0.000 1.172 50 A HN 0.921 nan 8.150 nan 0.000 0.508 51 G N -0.352 108.097 108.800 -0.585 0.000 2.432 51 G HA2 0.498 4.461 3.960 0.006 0.000 0.331 51 G HA3 0.498 4.461 3.960 0.006 0.000 0.331 51 G C -0.986 173.163 174.900 -1.252 0.000 1.170 51 G CA -0.421 43.962 45.100 -1.194 0.000 0.943 51 G HN 0.881 nan 8.290 nan 0.000 0.483 52 C N 2.636 121.390 119.300 -0.911 0.000 2.814 52 C HA 0.714 5.177 4.460 0.006 0.000 0.269 52 C C -0.537 174.192 174.990 -0.435 0.000 1.090 52 C CA -0.544 58.107 59.018 -0.613 0.000 1.492 52 C CB -1.817 25.706 27.740 -0.362 0.000 1.825 52 C HN 0.617 nan 8.230 nan 0.000 0.442 53 L N 5.381 126.379 121.223 -0.374 0.000 2.505 53 L HA 0.478 4.822 4.340 0.006 0.000 0.266 53 L C -0.326 176.663 176.870 0.198 0.000 0.954 53 L CA -0.446 54.388 54.840 -0.010 0.000 0.852 53 L CB 1.445 43.693 42.059 0.315 0.000 1.282 53 L HN 0.600 nan 8.230 nan 0.000 0.403 54 H N 4.930 124.124 119.070 0.207 0.000 3.218 54 H HA -0.105 4.454 4.556 0.006 0.000 0.259 54 H C 0.278 175.753 175.328 0.244 0.000 0.834 54 H CA 0.352 56.511 56.048 0.185 0.000 1.424 54 H CB 0.375 30.214 29.762 0.128 0.000 1.405 54 H HN 0.409 nan 8.280 nan 0.000 0.520 55 M N 4.710 124.511 119.600 0.336 0.000 2.869 55 M HA -0.013 4.470 4.480 0.006 0.000 0.299 55 M C 0.301 176.694 176.300 0.155 0.000 1.508 55 M CA 0.379 55.833 55.300 0.258 0.000 1.551 55 M CB -0.886 31.863 32.600 0.248 0.000 1.384 55 M HN 0.663 nan 8.290 nan 0.000 0.491 56 T N -1.010 113.624 114.554 0.133 0.000 2.949 56 T HA 0.414 4.767 4.350 0.006 0.000 0.287 56 T C 1.222 175.919 174.700 -0.006 0.000 1.034 56 T CA -0.979 61.170 62.100 0.081 0.000 1.018 56 T CB 1.703 70.644 68.868 0.121 0.000 1.135 56 T HN 0.221 nan 8.240 nan 0.000 0.532 57 V N 0.990 120.865 119.914 -0.066 0.000 2.380 57 V HA -0.159 3.965 4.120 0.006 0.000 0.251 57 V C 2.588 178.659 176.094 -0.039 0.000 1.063 57 V CA 2.197 64.417 62.300 -0.132 0.000 1.055 57 V CB -0.972 30.748 31.823 -0.172 0.000 0.657 57 V HN 0.926 nan 8.190 nan 0.000 0.455 58 E N -0.462 119.768 120.200 0.050 0.000 2.150 58 E HA -0.139 4.215 4.350 0.006 0.000 0.193 58 E C 2.187 178.986 176.600 0.332 0.000 0.985 58 E CA 1.607 58.105 56.400 0.164 0.000 0.814 58 E CB -0.374 29.407 29.700 0.135 0.000 0.752 58 E HN 0.621 nan 8.360 nan 0.000 0.466 59 T N 0.001 114.659 114.554 0.173 0.000 2.995 59 T HA 0.008 4.361 4.350 0.006 0.000 0.269 59 T C 1.869 176.355 174.700 -0.356 0.000 1.091 59 T CA 0.850 62.877 62.100 -0.122 0.000 1.128 59 T CB -0.078 68.718 68.868 -0.120 0.000 0.891 59 T HN 0.237 nan 8.240 nan 0.000 0.492 60 A N 1.292 123.976 122.820 -0.227 0.000 1.897 60 A HA 0.031 4.354 4.320 0.006 0.000 0.215 60 A C 2.524 179.992 177.584 -0.193 0.000 1.181 60 A CA 0.959 52.843 52.037 -0.256 0.000 0.620 60 A CB -0.921 17.965 19.000 -0.191 0.000 0.821 60 A HN 0.342 nan 8.150 nan 0.000 0.443 61 V N 0.109 119.968 119.914 -0.092 0.000 2.392 61 V HA -0.242 3.882 4.120 0.006 0.000 0.249 61 V C 2.515 178.579 176.094 -0.051 0.000 1.059 61 V CA 1.978 64.256 62.300 -0.037 0.000 1.051 61 V CB -0.887 30.959 31.823 0.038 0.000 0.658 61 V HN 0.636 nan 8.190 nan 0.000 0.455 62 L N 0.187 121.356 121.223 -0.089 0.000 2.044 62 L HA -0.044 4.299 4.340 0.006 0.000 0.205 62 L C 2.180 178.869 176.870 -0.301 0.000 1.075 62 L CA 1.817 56.536 54.840 -0.201 0.000 0.747 62 L CB -0.543 41.180 42.059 -0.560 0.000 0.903 62 L HN 0.213 nan 8.230 nan 0.000 0.435 63 I N -0.135 120.158 120.570 -0.460 0.000 2.361 63 I HA -0.239 3.935 4.170 0.006 0.000 0.251 63 I C 2.084 178.051 176.117 -0.249 0.000 1.133 63 I CA 1.343 62.360 61.300 -0.472 0.000 1.413 63 I CB -0.397 37.217 38.000 -0.644 0.000 1.073 63 I HN 0.415 nan 8.210 nan 0.000 0.424 64 E N -0.146 119.940 120.200 -0.190 0.000 2.442 64 E HA -0.049 4.305 4.350 0.006 0.000 0.195 64 E C 1.835 178.387 176.600 -0.079 0.000 1.030 64 E CA 0.779 57.109 56.400 -0.117 0.000 0.869 64 E CB 0.093 29.733 29.700 -0.099 0.000 0.857 64 E HN 0.440 nan 8.360 nan 0.000 0.505 65 T N 1.219 115.725 114.554 -0.080 0.000 3.014 65 T HA 0.059 4.413 4.350 0.006 0.000 0.263 65 T C 1.903 176.580 174.700 -0.037 0.000 1.078 65 T CA 0.347 62.424 62.100 -0.038 0.000 1.135 65 T CB 0.141 68.999 68.868 -0.017 0.000 0.895 65 T HN 0.082 nan 8.240 nan 0.000 0.480 66 L N 0.493 121.672 121.223 -0.073 0.000 2.131 66 L HA 0.041 4.385 4.340 0.006 0.000 0.206 66 L C 2.489 179.324 176.870 -0.058 0.000 1.087 66 L CA 0.673 55.472 54.840 -0.068 0.000 0.767 66 L CB -0.312 41.698 42.059 -0.082 0.000 0.917 66 L HN 0.129 nan 8.230 nan 0.000 0.441 67 V N -0.029 119.849 119.914 -0.060 0.000 2.548 67 V HA -0.167 3.957 4.120 0.006 0.000 0.249 67 V C 2.610 178.688 176.094 -0.028 0.000 1.055 67 V CA 1.525 63.798 62.300 -0.044 0.000 1.065 67 V CB -0.330 31.464 31.823 -0.048 0.000 0.681 67 V HN 0.437 nan 8.190 nan 0.000 0.462 68 A N -0.480 122.327 122.820 -0.022 0.000 2.014 68 A HA -0.045 4.279 4.320 0.006 0.000 0.218 68 A C 1.741 179.334 177.584 0.016 0.000 1.163 68 A CA 1.158 53.193 52.037 -0.004 0.000 0.652 68 A CB -0.295 18.704 19.000 -0.001 0.000 0.808 68 A HN 0.435 nan 8.150 nan 0.000 0.449 69 L N -0.934 120.298 121.223 0.015 0.000 2.627 69 L HA 0.288 4.632 4.340 0.006 0.000 0.232 69 L C 1.666 178.546 176.870 0.017 0.000 1.150 69 L CA 0.902 55.764 54.840 0.037 0.000 0.917 69 L CB -0.642 41.437 42.059 0.034 0.000 1.104 69 L HN 0.586 nan 8.230 nan 0.000 0.445 70 G N -1.521 107.278 108.800 -0.000 0.000 2.176 70 G HA2 -0.206 3.758 3.960 0.006 0.000 0.232 70 G HA3 -0.206 3.758 3.960 0.006 0.000 0.232 70 G C 0.593 175.464 174.900 -0.048 0.000 0.986 70 G CA 0.059 45.154 45.100 -0.008 0.000 0.643 70 G HN 0.649 nan 8.290 nan 0.000 0.522 71 A N 0.021 122.793 122.820 -0.080 0.000 2.332 71 A HA 0.657 4.980 4.320 0.006 0.000 0.258 71 A C 0.350 177.877 177.584 -0.094 0.000 1.087 71 A CA 0.042 51.995 52.037 -0.140 0.000 0.802 71 A CB 0.436 19.339 19.000 -0.163 0.000 1.042 71 A HN 0.372 nan 8.150 nan 0.000 0.489 72 E N -0.018 120.107 120.200 -0.126 0.000 2.204 72 E HA 0.534 4.888 4.350 0.006 0.000 0.276 72 E C -1.345 175.316 176.600 0.102 0.000 0.974 72 E CA -0.507 55.882 56.400 -0.018 0.000 0.815 72 E CB 1.866 31.506 29.700 -0.100 0.000 1.119 72 E HN 0.359 nan 8.360 nan 0.000 0.393 73 V N 3.212 123.254 119.914 0.213 0.000 2.623 73 V HA 0.398 4.522 4.120 0.006 0.000 0.304 73 V C -0.339 175.918 176.094 0.272 0.000 1.054 73 V CA -0.879 61.586 62.300 0.274 0.000 0.882 73 V CB 1.990 33.922 31.823 0.182 0.000 1.002 73 V HN 0.560 nan 8.190 nan 0.000 0.424 74 R N 3.468 124.111 120.500 0.238 0.000 2.337 74 R HA 0.354 4.697 4.340 0.006 0.000 0.319 74 R C -1.200 175.208 176.300 0.180 0.000 0.954 74 R CA -0.349 55.803 56.100 0.087 0.000 0.840 74 R CB 1.919 32.022 30.300 -0.327 0.000 1.164 74 R HN 0.766 nan 8.270 nan 0.000 0.472 75 W N 1.774 123.088 121.300 0.023 0.000 2.485 75 W HA 0.395 5.059 4.660 0.006 0.000 0.364 75 W C -0.227 176.319 176.519 0.045 0.000 1.171 75 W CA -0.105 57.242 57.345 0.002 0.000 1.304 75 W CB 2.140 31.585 29.460 -0.026 0.000 1.335 75 W HN 0.560 nan 8.180 nan 0.000 0.643 76 S N 0.635 116.135 115.700 -0.335 0.000 2.552 76 S HA 0.311 4.784 4.470 0.006 0.000 0.272 76 S C -1.141 173.310 174.600 -0.249 0.000 1.150 76 S CA -0.852 57.224 58.200 -0.206 0.000 0.849 76 S CB 1.519 64.524 63.200 -0.324 0.000 1.113 76 S HN 0.395 nan 8.310 nan 0.000 0.458 77 S N 0.260 115.913 115.700 -0.078 0.000 2.462 77 S HA 0.432 4.905 4.470 0.006 0.000 0.294 77 S C 0.672 175.269 174.600 -0.005 0.000 1.144 77 S CA -0.448 57.758 58.200 0.009 0.000 1.088 77 S CB 0.112 63.376 63.200 0.106 0.000 1.009 77 S HN 1.566 nan 8.310 nan 0.000 0.484 78 C N 4.233 123.513 119.300 -0.034 0.000 2.329 78 C HA 0.574 5.037 4.460 0.006 0.000 0.399 78 C C 0.256 175.375 174.990 0.215 0.000 1.323 78 C CA -1.010 58.111 59.018 0.171 0.000 1.721 78 C CB -2.565 25.193 27.740 0.029 0.000 2.124 78 C HN 0.763 nan 8.230 nan 0.000 0.585 79 N N 0.361 119.214 118.700 0.256 0.000 2.710 79 N HA 0.238 4.982 4.740 0.006 0.000 0.257 79 N C 0.377 175.889 175.510 0.002 0.000 1.140 79 N CA -0.379 52.726 53.050 0.091 0.000 0.953 79 N CB 1.446 40.072 38.487 0.233 0.000 1.664 79 N HN 0.411 nan 8.380 nan 0.000 0.497 80 I N -1.512 118.897 120.570 -0.268 0.000 3.030 80 I HA 0.144 4.317 4.170 0.006 0.000 0.270 80 I C 0.249 176.164 176.117 -0.336 0.000 1.211 80 I CA 0.852 61.908 61.300 -0.407 0.000 1.479 80 I CB -0.181 37.399 38.000 -0.700 0.000 1.105 80 I HN 0.200 nan 8.210 nan 0.000 0.447 81 F N 1.422 121.409 119.950 0.061 0.000 2.706 81 F HA 0.209 4.740 4.527 0.006 0.000 0.308 81 F C 2.657 178.507 175.800 0.082 0.000 1.095 81 F CA 0.188 58.230 58.000 0.069 0.000 1.244 81 F CB -0.452 38.583 39.000 0.057 0.000 1.063 81 F HN 0.099 nan 8.300 nan 0.000 0.582 82 S N -0.905 114.939 115.700 0.239 0.000 2.428 82 S HA -0.047 4.426 4.470 0.006 0.000 0.230 82 S C 1.072 175.789 174.600 0.195 0.000 1.014 82 S CA 0.482 58.808 58.200 0.210 0.000 0.957 82 S CB -1.024 62.395 63.200 0.366 0.000 0.784 82 S HN 0.151 nan 8.310 nan 0.000 0.499 83 T N 2.580 117.248 114.554 0.189 0.000 2.937 83 T HA 0.135 4.488 4.350 0.006 0.000 0.316 83 T C -0.260 174.542 174.700 0.170 0.000 1.079 83 T CA 0.331 62.537 62.100 0.177 0.000 1.131 83 T CB 0.524 69.486 68.868 0.157 0.000 1.000 83 T HN 0.434 nan 8.240 nan 0.000 0.549 84 Q N 1.565 121.460 119.800 0.159 0.000 2.456 84 Q HA 0.160 4.503 4.340 0.006 0.000 0.252 84 Q C 0.339 176.458 176.000 0.198 0.000 1.042 84 Q CA -0.549 55.361 55.803 0.179 0.000 0.766 84 Q CB 0.985 29.824 28.738 0.169 0.000 1.196 84 Q HN 0.564 nan 8.270 nan 0.000 0.504 85 D N 1.141 121.654 120.400 0.187 0.000 2.191 85 D HA -0.242 4.402 4.640 0.006 0.000 0.195 85 D C 1.579 177.966 176.300 0.145 0.000 1.003 85 D CA 1.647 55.749 54.000 0.169 0.000 0.867 85 D CB 0.241 41.133 40.800 0.154 0.000 0.926 85 D HN 0.683 nan 8.370 nan 0.000 0.450 86 H N -0.195 118.756 119.070 -0.198 0.000 2.462 86 H HA 0.261 4.820 4.556 0.006 0.000 0.292 86 H C 1.808 176.996 175.328 -0.234 0.000 1.049 86 H CA 1.067 56.934 56.048 -0.300 0.000 1.334 86 H CB -0.734 28.557 29.762 -0.786 0.000 1.404 86 H HN 0.078 nan 8.280 nan 0.000 0.544 87 A N 1.251 123.857 122.820 -0.357 0.000 1.970 87 A HA 0.253 4.577 4.320 0.006 0.000 0.216 87 A C 2.638 180.132 177.584 -0.149 0.000 1.170 87 A CA 1.324 53.159 52.037 -0.336 0.000 0.645 87 A CB -0.733 18.091 19.000 -0.292 0.000 0.816 87 A HN 0.579 nan 8.150 nan 0.000 0.447 88 A N -0.042 122.750 122.820 -0.047 0.000 1.855 88 A HA 0.350 4.674 4.320 0.006 0.000 0.213 88 A C 2.282 179.854 177.584 -0.020 0.000 1.195 88 A CA 1.352 53.390 52.037 0.002 0.000 0.610 88 A CB -0.976 18.088 19.000 0.106 0.000 0.837 88 A HN 1.056 nan 8.150 nan 0.000 0.444 89 A N -0.761 122.063 122.820 0.007 0.000 2.277 89 A HA 0.363 4.686 4.320 0.006 0.000 0.208 89 A C 1.823 179.372 177.584 -0.060 0.000 1.202 89 A CA 1.549 53.583 52.037 -0.006 0.000 0.762 89 A CB -0.639 18.390 19.000 0.049 0.000 0.770 89 A HN 0.895 nan 8.150 nan 0.000 0.487 90 A N -0.773 121.994 122.820 -0.090 0.000 1.988 90 A HA 0.321 4.644 4.320 0.006 0.000 0.201 90 A C 1.616 179.123 177.584 -0.129 0.000 1.410 90 A CA 0.537 52.511 52.037 -0.103 0.000 0.832 90 A CB -0.236 18.693 19.000 -0.118 0.000 0.981 90 A HN 0.283 nan 8.150 nan 0.000 0.492 91 I N 1.129 121.615 120.570 -0.140 0.000 2.264 91 I HA -0.205 3.969 4.170 0.006 0.000 0.248 91 I C 2.804 178.814 176.117 -0.178 0.000 1.111 91 I CA 1.084 62.292 61.300 -0.153 0.000 1.382 91 I CB -1.094 36.810 38.000 -0.160 0.000 1.060 91 I HN 0.348 nan 8.210 nan 0.000 0.418 92 A N -0.237 122.448 122.820 -0.226 0.000 1.877 92 A HA -0.214 4.110 4.320 0.006 0.000 0.216 92 A C 2.412 179.750 177.584 -0.409 0.000 1.186 92 A CA 1.499 53.283 52.037 -0.422 0.000 0.620 92 A CB -0.514 18.125 19.000 -0.602 0.000 0.822 92 A HN 0.251 nan 8.150 nan 0.000 0.443 93 K N -0.267 119.964 120.400 -0.282 0.000 2.147 93 K HA -0.068 4.256 4.320 0.006 0.000 0.205 93 K C 2.089 178.602 176.600 -0.144 0.000 1.049 93 K CA 1.124 57.294 56.287 -0.195 0.000 0.936 93 K CB -0.359 32.070 32.500 -0.119 0.000 0.722 93 K HN 0.421 nan 8.250 nan 0.000 0.446 94 A N -0.049 122.690 122.820 -0.135 0.000 2.125 94 A HA -0.032 4.292 4.320 0.006 0.000 0.219 94 A C 1.443 178.972 177.584 -0.092 0.000 1.156 94 A CA 1.795 53.772 52.037 -0.100 0.000 0.671 94 A CB -0.342 18.598 19.000 -0.101 0.000 0.794 94 A HN 0.490 nan 8.150 nan 0.000 0.459 95 G N -2.261 106.465 108.800 -0.122 0.000 2.184 95 G HA2 -0.151 3.813 3.960 0.006 0.000 0.206 95 G HA3 -0.151 3.813 3.960 0.006 0.000 0.206 95 G C -0.088 174.772 174.900 -0.067 0.000 0.995 95 G CA -0.009 45.037 45.100 -0.089 0.000 0.651 95 G HN 0.389 nan 8.290 nan 0.000 0.511 96 I N 2.475 122.991 120.570 -0.089 0.000 2.352 96 I HA 0.398 4.572 4.170 0.006 0.000 0.290 96 I C -2.033 174.045 176.117 -0.064 0.000 1.036 96 I CA -2.623 58.647 61.300 -0.049 0.000 1.336 96 I CB 1.135 39.099 38.000 -0.061 0.000 1.407 96 I HN -0.169 nan 8.210 nan 0.000 0.497 97 P HA 0.135 nan 4.420 nan 0.000 0.269 97 P C -0.935 176.249 177.300 -0.194 0.000 1.252 97 P CA -0.029 63.042 63.100 -0.047 0.000 0.780 97 P CB 0.332 32.111 31.700 0.132 0.000 0.829 98 V N 3.967 123.653 119.914 -0.379 0.000 2.628 98 V HA 0.521 4.645 4.120 0.006 0.000 0.306 98 V C -0.334 175.381 176.094 -0.632 0.000 1.045 98 V CA -0.560 61.567 62.300 -0.288 0.000 0.905 98 V CB 1.495 33.302 31.823 -0.027 0.000 0.997 98 V HN 0.244 nan 8.190 nan 0.000 0.436 99 F N 2.530 122.631 119.950 0.251 0.000 2.564 99 F HA 0.839 5.369 4.527 0.006 0.000 0.368 99 F C 0.257 176.205 175.800 0.247 0.000 1.127 99 F CA -0.336 57.873 58.000 0.348 0.000 1.170 99 F CB 1.584 40.668 39.000 0.139 0.000 1.397 99 F HN 0.753 nan 8.300 nan 0.000 0.493 100 A N 2.629 125.720 122.820 0.450 0.000 2.572 100 A HA 0.639 4.962 4.320 0.006 0.000 0.303 100 A C -1.816 176.024 177.584 0.427 0.000 1.059 100 A CA -0.973 51.152 52.037 0.147 0.000 0.788 100 A CB 0.195 19.269 19.000 0.123 0.000 1.282 100 A HN 0.761 nan 8.150 nan 0.000 0.397 101 W N 1.074 122.474 121.300 0.166 0.000 3.060 101 W HA 0.803 5.466 4.660 0.006 0.000 0.346 101 W C -0.352 176.257 176.519 0.150 0.000 1.194 101 W CA -1.025 56.405 57.345 0.142 0.000 1.105 101 W CB 1.124 30.657 29.460 0.121 0.000 1.487 101 W HN 0.724 nan 8.180 nan 0.000 0.592 102 K N 1.288 121.890 120.400 0.337 0.000 2.262 102 K HA 0.512 4.835 4.320 0.006 0.000 0.282 102 K C 0.426 177.205 176.600 0.300 0.000 1.066 102 K CA 0.236 56.672 56.287 0.249 0.000 0.901 102 K CB 0.372 33.018 32.500 0.243 0.000 1.089 102 K HN 1.263 nan 8.250 nan 0.000 0.476 103 G N 3.287 112.221 108.800 0.223 0.000 2.288 103 G HA2 -0.192 3.772 3.960 0.006 0.000 0.205 103 G HA3 -0.192 3.772 3.960 0.006 0.000 0.205 103 G C -0.773 174.222 174.900 0.157 0.000 1.071 103 G CA -0.303 44.964 45.100 0.278 0.000 0.788 103 G HN 0.672 nan 8.290 nan 0.000 0.491 104 E N 0.849 120.998 120.200 -0.085 0.000 2.373 104 E HA 0.511 4.864 4.350 0.006 0.000 0.263 104 E C 1.108 177.701 176.600 -0.012 0.000 1.073 104 E CA 0.065 56.432 56.400 -0.055 0.000 0.894 104 E CB 0.767 30.191 29.700 -0.460 0.000 1.008 104 E HN 0.449 nan 8.360 nan 0.000 0.420 105 T N -1.077 113.528 114.554 0.084 0.000 2.882 105 T HA 0.060 4.414 4.350 0.006 0.000 0.287 105 T C 0.269 174.991 174.700 0.037 0.000 1.014 105 T CA -0.644 61.486 62.100 0.051 0.000 1.049 105 T CB 0.779 69.694 68.868 0.080 0.000 1.001 105 T HN 0.353 nan 8.240 nan 0.000 0.525 106 D N 0.846 121.248 120.400 0.004 0.000 2.271 106 D HA -0.074 4.570 4.640 0.006 0.000 0.207 106 D C 1.658 178.016 176.300 0.097 0.000 0.983 106 D CA 1.085 55.093 54.000 0.012 0.000 0.878 106 D CB -0.083 40.698 40.800 -0.031 0.000 0.920 106 D HN 0.724 nan 8.370 nan 0.000 0.479 107 E N 0.439 120.692 120.200 0.089 0.000 2.112 107 E HA -0.068 4.286 4.350 0.006 0.000 0.190 107 E C 1.825 178.515 176.600 0.150 0.000 0.979 107 E CA 0.658 57.120 56.400 0.103 0.000 0.814 107 E CB 0.015 29.757 29.700 0.071 0.000 0.762 107 E HN 0.365 nan 8.360 nan 0.000 0.460 108 E N -0.160 120.129 120.200 0.149 0.000 2.047 108 E HA -0.208 4.146 4.350 0.006 0.000 0.191 108 E C 1.815 178.539 176.600 0.206 0.000 0.987 108 E CA 0.857 57.376 56.400 0.198 0.000 0.799 108 E CB -0.281 29.558 29.700 0.232 0.000 0.752 108 E HN 0.278 nan 8.360 nan 0.000 0.449 109 Y N 1.856 122.148 120.300 -0.013 0.000 2.096 109 Y HA -0.293 4.260 4.550 0.006 0.000 0.278 109 Y C 2.206 178.107 175.900 0.003 0.000 1.192 109 Y CA 1.489 59.550 58.100 -0.064 0.000 1.143 109 Y CB -0.246 38.161 38.460 -0.088 0.000 0.963 109 Y HN 0.058 nan 8.280 nan 0.000 0.505 110 L N -0.546 120.744 121.223 0.111 0.000 2.109 110 L HA -0.196 4.147 4.340 0.006 0.000 0.207 110 L C 2.149 179.032 176.870 0.022 0.000 1.086 110 L CA 2.110 56.962 54.840 0.020 0.000 0.760 110 L CB -1.544 40.582 42.059 0.111 0.000 0.910 110 L HN 0.674 nan 8.230 nan 0.000 0.437 111 W N -0.073 121.187 121.300 -0.066 0.000 2.358 111 W HA -0.229 4.435 4.660 0.006 0.000 0.303 111 W C 2.674 179.113 176.519 -0.133 0.000 1.208 111 W CA 1.881 59.190 57.345 -0.060 0.000 1.274 111 W CB -0.489 28.985 29.460 0.023 0.000 1.138 111 W HN 0.156 nan 8.180 nan 0.000 0.515 112 C N 0.575 119.971 119.300 0.160 0.000 2.413 112 C HA -0.194 4.270 4.460 0.006 0.000 0.276 112 C C 2.682 177.434 174.990 -0.396 0.000 1.248 112 C CA 1.413 60.376 59.018 -0.091 0.000 1.742 112 C CB -1.423 26.333 27.740 0.027 0.000 2.017 112 C HN 0.398 nan 8.230 nan 0.000 0.481 113 I N 0.530 120.860 120.570 -0.400 0.000 2.394 113 I HA -0.151 4.022 4.170 0.006 0.000 0.251 113 I C 2.451 178.305 176.117 -0.440 0.000 1.136 113 I CA 1.326 62.371 61.300 -0.424 0.000 1.425 113 I CB -0.571 37.185 38.000 -0.407 0.000 1.079 113 I HN 0.458 nan 8.210 nan 0.000 0.425 114 E N 0.483 120.416 120.200 -0.444 0.000 2.152 114 E HA -0.193 4.160 4.350 0.006 0.000 0.192 114 E C 2.000 178.238 176.600 -0.603 0.000 0.983 114 E CA 0.697 56.825 56.400 -0.453 0.000 0.818 114 E CB -0.141 29.363 29.700 -0.327 0.000 0.758 114 E HN 0.470 nan 8.360 nan 0.000 0.467 115 Q N 0.185 119.453 119.800 -0.886 0.000 2.291 115 Q HA -0.083 4.261 4.340 0.006 0.000 0.206 115 Q C 1.769 177.218 176.000 -0.917 0.000 0.976 115 Q CA 1.393 56.490 55.803 -1.176 0.000 0.875 115 Q CB -0.410 27.003 28.738 -2.210 0.000 0.927 115 Q HN 0.337 nan 8.270 nan 0.000 0.450 116 T N -3.232 110.910 114.554 -0.685 0.000 3.258 116 T HA 0.389 4.742 4.350 0.006 0.000 0.263 116 T C 1.124 175.488 174.700 -0.560 0.000 0.983 116 T CA -0.196 61.581 62.100 -0.540 0.000 0.907 116 T CB -0.329 68.324 68.868 -0.358 0.000 1.096 116 T HN 0.077 nan 8.240 nan 0.000 0.556 117 L N -0.329 120.530 121.223 -0.606 0.000 2.575 117 L HA 0.404 4.748 4.340 0.006 0.000 0.228 117 L C 0.484 176.894 176.870 -0.766 0.000 1.075 117 L CA -0.109 54.331 54.840 -0.666 0.000 0.867 117 L CB 0.155 41.720 42.059 -0.824 0.000 1.097 117 L HN 0.390 nan 8.230 nan 0.000 0.485 118 H N -0.560 118.313 119.070 -0.328 0.000 2.589 118 H HA 0.401 4.961 4.556 0.006 0.000 0.335 118 H C -0.874 174.317 175.328 -0.228 0.000 1.019 118 H CA -0.647 55.306 56.048 -0.160 0.000 1.213 118 H CB 1.502 31.182 29.762 -0.136 0.000 1.472 118 H HN -0.184 nan 8.280 nan 0.000 0.508 119 F N 0.973 120.940 119.950 0.028 0.000 2.450 119 F HA 0.297 4.828 4.527 0.006 0.000 0.361 119 F C 2.021 177.840 175.800 0.032 0.000 1.092 119 F CA -0.864 57.147 58.000 0.018 0.000 1.105 119 F CB 0.746 39.741 39.000 -0.007 0.000 1.458 119 F HN 0.254 nan 8.300 nan 0.000 0.496 120 K N 0.052 120.601 120.400 0.247 0.000 2.076 120 K HA -0.062 4.261 4.320 0.006 0.000 0.204 120 K C 0.434 177.102 176.600 0.113 0.000 1.051 120 K CA 1.393 57.762 56.287 0.137 0.000 0.949 120 K CB -0.353 32.211 32.500 0.106 0.000 0.726 120 K HN 0.575 nan 8.250 nan 0.000 0.443 121 D N 0.828 121.294 120.400 0.110 0.000 2.663 121 D HA 0.151 4.794 4.640 0.006 0.000 0.243 121 D C 0.875 177.215 176.300 0.067 0.000 1.218 121 D CA 0.302 54.338 54.000 0.060 0.000 0.846 121 D CB -0.218 40.592 40.800 0.016 0.000 1.014 121 D HN 0.288 nan 8.370 nan 0.000 0.476 122 G N 1.141 110.009 108.800 0.114 0.000 2.582 122 G HA2 -0.175 3.789 3.960 0.006 0.000 0.222 122 G HA3 -0.175 3.789 3.960 0.006 0.000 0.222 122 G C -2.849 172.181 174.900 0.217 0.000 1.311 122 G CA -0.716 44.461 45.100 0.130 0.000 0.915 122 G HN 0.236 nan 8.290 nan 0.000 0.528 123 P HA 0.442 nan 4.420 nan 0.000 0.274 123 P C 0.918 178.308 177.300 0.150 0.000 1.260 123 P CA -0.305 62.908 63.100 0.188 0.000 0.793 123 P CB 0.239 32.010 31.700 0.118 0.000 1.048 124 L N -0.793 120.526 121.223 0.160 0.000 2.476 124 L HA 0.287 4.630 4.340 0.006 0.000 0.264 124 L C 0.743 177.587 176.870 -0.043 0.000 1.224 124 L CA -0.118 54.796 54.840 0.122 0.000 0.821 124 L CB -0.335 41.835 42.059 0.185 0.000 1.101 124 L HN 0.390 nan 8.230 nan 0.000 0.488 125 N N -0.066 118.556 118.700 -0.130 0.000 2.081 125 N HA 0.300 5.044 4.740 0.006 0.000 0.230 125 N C -0.643 174.834 175.510 -0.055 0.000 1.351 125 N CA -0.241 52.780 53.050 -0.049 0.000 0.840 125 N CB 0.690 39.169 38.487 -0.013 0.000 1.189 125 N HN 0.571 nan 8.380 nan 0.000 0.503 126 M N 0.779 120.307 119.600 -0.121 0.000 2.534 126 M HA 0.452 4.936 4.480 0.006 0.000 0.280 126 M C -1.723 174.526 176.300 -0.085 0.000 1.217 126 M CA -0.303 54.932 55.300 -0.108 0.000 0.893 126 M CB 2.669 35.127 32.600 -0.235 0.000 1.730 126 M HN -0.046 nan 8.290 nan 0.000 0.483 127 I N 2.484 123.008 120.570 -0.077 0.000 2.499 127 I HA 0.464 4.637 4.170 0.006 0.000 0.288 127 I C -1.229 174.822 176.117 -0.110 0.000 1.048 127 I CA -0.668 60.572 61.300 -0.099 0.000 1.062 127 I CB 2.543 40.491 38.000 -0.088 0.000 1.238 127 I HN 0.526 nan 8.210 nan 0.000 0.426 128 L N 6.378 127.511 121.223 -0.149 0.000 2.337 128 L HA 0.474 4.817 4.340 0.006 0.000 0.269 128 L C -1.211 175.536 176.870 -0.204 0.000 1.018 128 L CA -0.235 54.525 54.840 -0.133 0.000 0.876 128 L CB 0.707 42.728 42.059 -0.064 0.000 1.236 128 L HN 0.497 nan 8.230 nan 0.000 0.436 129 D N 2.115 122.425 120.400 -0.151 0.000 2.299 129 D HA 0.352 4.995 4.640 0.006 0.000 0.243 129 D C -1.327 174.913 176.300 -0.101 0.000 0.982 129 D CA -0.116 53.790 54.000 -0.157 0.000 0.924 129 D CB 2.386 43.099 40.800 -0.145 0.000 1.238 129 D HN 0.338 nan 8.370 nan 0.000 0.484 130 D N 0.515 120.858 120.400 -0.095 0.000 2.330 130 D HA 0.461 5.105 4.640 0.006 0.000 0.249 130 D C 0.590 176.847 176.300 -0.070 0.000 1.306 130 D CA -0.142 53.839 54.000 -0.031 0.000 0.956 130 D CB 0.122 40.934 40.800 0.020 0.000 1.261 130 D HN 0.536 nan 8.370 nan 0.000 0.544 131 G N 1.739 110.386 108.800 -0.255 0.000 2.428 131 G HA2 0.035 3.999 3.960 0.006 0.000 0.199 131 G HA3 0.035 3.999 3.960 0.006 0.000 0.199 131 G C 1.064 175.871 174.900 -0.156 0.000 1.005 131 G CA 0.443 45.184 45.100 -0.599 0.000 0.671 131 G HN 1.521 nan 8.290 nan 0.000 0.485 132 G N 0.018 108.771 108.800 -0.078 0.000 2.176 132 G HA2 -0.217 3.747 3.960 0.006 0.000 0.232 132 G HA3 -0.217 3.747 3.960 0.006 0.000 0.232 132 G C 0.656 175.550 174.900 -0.010 0.000 0.986 132 G CA 1.051 46.124 45.100 -0.045 0.000 0.643 132 G HN 0.654 nan 8.290 nan 0.000 0.522 133 D N 0.043 120.466 120.400 0.038 0.000 2.144 133 D HA 0.007 4.651 4.640 0.006 0.000 0.200 133 D C 2.481 178.764 176.300 -0.028 0.000 0.978 133 D CA 0.806 54.831 54.000 0.042 0.000 0.833 133 D CB -0.076 40.810 40.800 0.144 0.000 0.961 133 D HN 0.409 nan 8.370 nan 0.000 0.470 134 L N 0.707 121.881 121.223 -0.081 0.000 2.044 134 L HA -0.134 4.209 4.340 0.006 0.000 0.205 134 L C 2.409 179.232 176.870 -0.077 0.000 1.075 134 L CA 1.765 56.534 54.840 -0.118 0.000 0.747 134 L CB -0.619 41.331 42.059 -0.183 0.000 0.903 134 L HN 0.170 nan 8.230 nan 0.000 0.435 135 T N -2.103 112.396 114.554 -0.091 0.000 2.962 135 T HA -0.178 4.176 4.350 0.006 0.000 0.270 135 T C 1.626 176.266 174.700 -0.101 0.000 1.088 135 T CA 1.467 63.508 62.100 -0.100 0.000 1.127 135 T CB -0.323 68.432 68.868 -0.189 0.000 0.883 135 T HN 0.475 nan 8.240 nan 0.000 0.493 136 N N 0.552 119.210 118.700 -0.070 0.000 2.439 136 N HA -0.025 4.718 4.740 0.006 0.000 0.176 136 N C 2.036 177.570 175.510 0.040 0.000 1.029 136 N CA 0.971 54.005 53.050 -0.027 0.000 0.886 136 N CB -0.326 38.134 38.487 -0.044 0.000 1.057 136 N HN 0.426 nan 8.380 nan 0.000 0.437 137 L N 1.367 122.607 121.223 0.027 0.000 2.127 137 L HA 0.075 4.418 4.340 0.006 0.000 0.211 137 L C 1.789 178.739 176.870 0.132 0.000 1.089 137 L CA 1.426 56.299 54.840 0.056 0.000 0.757 137 L CB -0.809 41.270 42.059 0.033 0.000 0.899 137 L HN 0.177 nan 8.230 nan 0.000 0.434 138 I N -1.338 119.308 120.570 0.127 0.000 2.703 138 I HA -0.132 4.042 4.170 0.006 0.000 0.259 138 I C 1.959 178.158 176.117 0.136 0.000 1.151 138 I CA 0.473 61.869 61.300 0.160 0.000 1.470 138 I CB -0.222 37.824 38.000 0.075 0.000 1.112 138 I HN 0.266 nan 8.210 nan 0.000 0.437 139 H N -0.282 118.789 119.070 0.001 0.000 2.524 139 H HA -0.076 4.484 4.556 0.006 0.000 0.282 139 H C 2.080 177.398 175.328 -0.018 0.000 1.016 139 H CA 1.829 57.870 56.048 -0.012 0.000 1.270 139 H CB 0.168 29.915 29.762 -0.025 0.000 1.394 139 H HN 0.382 nan 8.280 nan 0.000 0.568 140 T N -4.410 110.190 114.554 0.077 0.000 2.966 140 T HA 0.145 4.498 4.350 0.006 0.000 0.254 140 T C 1.492 176.156 174.700 -0.059 0.000 0.961 140 T CA -0.184 61.921 62.100 0.008 0.000 0.915 140 T CB 0.410 69.284 68.868 0.009 0.000 1.186 140 T HN -0.083 nan 8.240 nan 0.000 0.505 141 K N 0.791 121.134 120.400 -0.095 0.000 2.335 141 K HA 0.288 4.612 4.320 0.006 0.000 0.195 141 K C 0.333 176.578 176.600 -0.593 0.000 1.058 141 K CA 0.478 56.569 56.287 -0.327 0.000 0.988 141 K CB 0.358 32.644 32.500 -0.358 0.000 0.880 141 K HN 0.535 nan 8.250 nan 0.000 0.513 142 H N -0.214 118.843 119.070 -0.022 0.000 2.597 142 H HA 0.177 4.737 4.556 0.006 0.000 0.225 142 H C -2.232 173.074 175.328 -0.037 0.000 1.422 142 H CA -1.476 54.558 56.048 -0.024 0.000 1.335 142 H CB 1.001 30.746 29.762 -0.028 0.000 1.783 142 H HN -0.013 nan 8.280 nan 0.000 0.513 143 P HA -0.105 nan 4.420 nan 0.000 0.239 143 P C 0.632 177.917 177.300 -0.025 0.000 1.184 143 P CA 0.781 63.859 63.100 -0.036 0.000 0.760 143 P CB 0.332 31.999 31.700 -0.055 0.000 0.884 144 Q N -0.890 118.920 119.800 0.016 0.000 2.403 144 Q HA 0.149 4.492 4.340 0.006 0.000 0.203 144 Q C 1.764 177.777 176.000 0.022 0.000 0.932 144 Q CA 0.591 56.405 55.803 0.017 0.000 0.945 144 Q CB -0.431 28.327 28.738 0.034 0.000 1.045 144 Q HN 0.294 nan 8.270 nan 0.000 0.511 145 L N -1.011 120.224 121.223 0.020 0.000 2.609 145 L HA 0.137 4.481 4.340 0.006 0.000 0.230 145 L C 1.042 177.904 176.870 -0.012 0.000 1.087 145 L CA -0.193 54.651 54.840 0.008 0.000 0.874 145 L CB -0.128 41.924 42.059 -0.011 0.000 1.114 145 L HN 0.199 nan 8.230 nan 0.000 0.488 146 L N 0.925 122.123 121.223 -0.041 0.000 2.189 146 L HA -0.224 4.119 4.340 0.006 0.000 0.214 146 L C 2.863 179.711 176.870 -0.036 0.000 1.097 146 L CA 2.219 57.014 54.840 -0.075 0.000 0.764 146 L CB -1.079 40.873 42.059 -0.178 0.000 0.900 146 L HN 0.399 nan 8.230 nan 0.000 0.436 147 S N -1.138 114.549 115.700 -0.021 0.000 2.395 147 S HA -0.032 4.442 4.470 0.006 0.000 0.225 147 S C 1.861 176.470 174.600 0.016 0.000 1.027 147 S CA 0.726 58.923 58.200 -0.004 0.000 0.965 147 S CB -0.482 62.716 63.200 -0.004 0.000 0.812 147 S HN 0.377 nan 8.310 nan 0.000 0.482 148 G N 0.657 109.469 108.800 0.021 0.000 3.124 148 G HA2 0.337 4.300 3.960 0.006 0.000 0.212 148 G HA3 0.337 4.300 3.960 0.006 0.000 0.212 148 G C 0.219 175.152 174.900 0.054 0.000 1.181 148 G CA -0.281 44.842 45.100 0.039 0.000 0.803 148 G HN 0.538 nan 8.290 nan 0.000 0.529 149 I N 0.204 120.801 120.570 0.045 0.000 2.312 149 I HA 0.287 4.461 4.170 0.006 0.000 0.290 149 I C 1.405 177.574 176.117 0.087 0.000 1.008 149 I CA -0.659 60.673 61.300 0.055 0.000 1.226 149 I CB 1.847 39.865 38.000 0.030 0.000 1.371 149 I HN 0.026 nan 8.210 nan 0.000 0.468 150 R N 4.741 125.333 120.500 0.153 0.000 2.119 150 R HA 0.183 4.526 4.340 0.006 0.000 0.222 150 R C 0.607 176.982 176.300 0.125 0.000 1.088 150 R CA 0.766 56.971 56.100 0.176 0.000 0.984 150 R CB 0.291 30.805 30.300 0.357 0.000 0.884 150 R HN 0.802 nan 8.270 nan 0.000 0.447 151 G N -0.569 108.287 108.800 0.092 0.000 2.646 151 G HA2 0.494 4.458 3.960 0.006 0.000 0.291 151 G HA3 0.494 4.458 3.960 0.006 0.000 0.291 151 G C -1.597 173.295 174.900 -0.012 0.000 1.445 151 G CA -0.773 44.346 45.100 0.032 0.000 0.814 151 G HN 0.049 nan 8.290 nan 0.000 0.495 152 I N 0.259 120.803 120.570 -0.044 0.000 2.689 152 I HA 0.583 4.757 4.170 0.006 0.000 0.299 152 I C -0.378 175.682 176.117 -0.096 0.000 1.059 152 I CA -0.858 60.398 61.300 -0.072 0.000 1.055 152 I CB 2.509 40.461 38.000 -0.081 0.000 1.243 152 I HN 0.375 nan 8.210 nan 0.000 0.425 153 S N 3.137 118.779 115.700 -0.096 0.000 2.594 153 S HA 0.404 4.878 4.470 0.006 0.000 0.296 153 S C -0.977 173.571 174.600 -0.086 0.000 1.124 153 S CA -0.451 57.697 58.200 -0.086 0.000 1.011 153 S CB 1.839 64.999 63.200 -0.067 0.000 1.016 153 S HN 0.460 nan 8.310 nan 0.000 0.485 154 E N 1.915 122.066 120.200 -0.082 0.000 2.158 154 E HA 0.387 4.741 4.350 0.006 0.000 0.271 154 E C 0.468 177.054 176.600 -0.022 0.000 0.911 154 E CA -0.549 55.806 56.400 -0.076 0.000 0.767 154 E CB 1.126 30.758 29.700 -0.114 0.000 1.120 154 E HN 0.475 nan 8.360 nan 0.000 0.405 155 E N 1.855 122.055 120.200 0.000 0.000 2.033 155 E HA -0.021 4.332 4.350 0.006 0.000 0.189 155 E C 0.504 177.148 176.600 0.074 0.000 0.979 155 E CA 0.722 57.160 56.400 0.064 0.000 0.802 155 E CB 0.103 29.865 29.700 0.104 0.000 0.763 155 E HN 0.554 nan 8.360 nan 0.000 0.449 156 T N -1.679 112.903 114.554 0.047 0.000 2.937 156 T HA 0.224 4.578 4.350 0.006 0.000 0.283 156 T C 1.136 175.848 174.700 0.021 0.000 1.012 156 T CA 0.067 62.201 62.100 0.057 0.000 0.997 156 T CB 1.304 70.238 68.868 0.110 0.000 1.136 156 T HN -0.063 nan 8.240 nan 0.000 0.551 157 T N 1.080 115.659 114.554 0.042 0.000 2.777 157 T HA -0.043 4.310 4.350 0.006 0.000 0.266 157 T C 2.020 176.746 174.700 0.043 0.000 1.040 157 T CA 1.796 63.931 62.100 0.058 0.000 1.141 157 T CB -0.730 68.176 68.868 0.063 0.000 0.868 157 T HN 0.708 nan 8.240 nan 0.000 0.444 158 T N 1.076 115.607 114.554 -0.039 0.000 2.759 158 T HA -0.053 4.300 4.350 0.006 0.000 0.269 158 T C 2.205 176.893 174.700 -0.019 0.000 1.042 158 T CA 1.425 63.489 62.100 -0.059 0.000 1.140 158 T CB -0.717 67.989 68.868 -0.269 0.000 0.864 158 T HN 0.543 nan 8.240 nan 0.000 0.455 159 G N 0.220 108.951 108.800 -0.115 0.000 2.408 159 G HA2 -0.115 3.848 3.960 0.006 0.000 0.217 159 G HA3 -0.115 3.848 3.960 0.006 0.000 0.217 159 G C 1.596 176.450 174.900 -0.077 0.000 1.150 159 G CA 0.694 45.734 45.100 -0.101 0.000 0.776 159 G HN 0.465 nan 8.290 nan 0.000 0.542 160 V N 0.512 120.400 119.914 -0.044 0.000 2.871 160 V HA -0.072 4.051 4.120 0.006 0.000 0.256 160 V C 2.319 178.424 176.094 0.018 0.000 1.082 160 V CA 1.496 63.732 62.300 -0.107 0.000 1.105 160 V CB -0.353 31.456 31.823 -0.023 0.000 0.713 160 V HN 0.607 nan 8.190 nan 0.000 0.473 161 H N 0.448 119.565 119.070 0.079 0.000 2.470 161 H HA -0.044 4.515 4.556 0.006 0.000 0.289 161 H C 1.921 177.308 175.328 0.099 0.000 1.033 161 H CA 1.359 57.510 56.048 0.172 0.000 1.331 161 H CB 0.257 30.082 29.762 0.106 0.000 1.414 161 H HN 0.354 nan 8.280 nan 0.000 0.545 162 N N 0.817 119.531 118.700 0.022 0.000 2.250 162 N HA -0.049 4.695 4.740 0.006 0.000 0.181 162 N C 2.353 177.776 175.510 -0.145 0.000 1.017 162 N CA 0.366 53.383 53.050 -0.054 0.000 0.866 162 N CB -0.128 38.378 38.487 0.031 0.000 0.985 162 N HN 0.338 nan 8.380 nan 0.000 0.429 163 L N -0.210 120.892 121.223 -0.201 0.000 1.994 163 L HA -0.194 4.150 4.340 0.006 0.000 0.208 163 L C 1.892 178.606 176.870 -0.259 0.000 1.071 163 L CA 1.402 56.069 54.840 -0.289 0.000 0.745 163 L CB -0.771 41.033 42.059 -0.425 0.000 0.892 163 L HN 0.152 nan 8.230 nan 0.000 0.431 164 Y N 0.432 120.628 120.300 -0.174 0.000 2.298 164 Y HA -0.269 4.284 4.550 0.006 0.000 0.287 164 Y C 2.643 178.440 175.900 -0.172 0.000 1.164 164 Y CA 1.206 59.204 58.100 -0.170 0.000 1.229 164 Y CB -0.527 37.832 38.460 -0.168 0.000 0.977 164 Y HN 0.133 nan 8.280 nan 0.000 0.538 165 K N -0.468 119.883 120.400 -0.082 0.000 1.991 165 K HA -0.148 4.176 4.320 0.006 0.000 0.207 165 K C 2.127 178.689 176.600 -0.062 0.000 1.045 165 K CA 1.480 57.706 56.287 -0.103 0.000 0.937 165 K CB -0.330 32.077 32.500 -0.156 0.000 0.720 165 K HN 0.282 nan 8.250 nan 0.000 0.438 166 M N 0.186 119.738 119.600 -0.080 0.000 2.108 166 M HA -0.268 4.216 4.480 0.006 0.000 0.257 166 M C 2.355 178.635 176.300 -0.033 0.000 1.071 166 M CA 1.536 56.801 55.300 -0.057 0.000 1.093 166 M CB -0.314 32.223 32.600 -0.105 0.000 1.345 166 M HN 0.161 nan 8.290 nan 0.000 0.403 167 M N 0.641 120.213 119.600 -0.047 0.000 2.084 167 M HA -0.103 4.380 4.480 0.006 0.000 0.259 167 M C 2.225 178.522 176.300 -0.004 0.000 1.072 167 M CA 2.272 57.557 55.300 -0.024 0.000 1.107 167 M CB -0.906 31.680 32.600 -0.023 0.000 1.299 167 M HN 0.260 nan 8.290 nan 0.000 0.413 168 A N -0.249 122.570 122.820 -0.001 0.000 2.225 168 A HA -0.100 4.223 4.320 0.006 0.000 0.215 168 A C 1.119 178.702 177.584 -0.002 0.000 1.164 168 A CA 1.567 53.604 52.037 0.000 0.000 0.710 168 A CB -0.896 18.101 19.000 -0.004 0.000 0.780 168 A HN 0.706 nan 8.150 nan 0.000 0.473 169 N N -0.713 117.984 118.700 -0.004 0.000 2.338 169 N HA 0.218 4.962 4.740 0.006 0.000 0.251 169 N C 0.836 176.349 175.510 0.006 0.000 1.199 169 N CA 0.533 53.583 53.050 -0.000 0.000 0.879 169 N CB 0.304 38.789 38.487 -0.003 0.000 1.159 169 N HN 0.407 nan 8.380 nan 0.000 0.514 170 G N 1.267 110.072 108.800 0.008 0.000 2.416 170 G HA2 -0.281 3.683 3.960 0.006 0.000 0.301 170 G HA3 -0.281 3.683 3.960 0.006 0.000 0.301 170 G C 0.733 175.647 174.900 0.024 0.000 0.985 170 G CA 0.687 45.795 45.100 0.014 0.000 0.934 170 G HN 0.483 nan 8.290 nan 0.000 0.513 171 I N -1.183 119.410 120.570 0.038 0.000 4.035 171 I HA 0.262 4.436 4.170 0.006 0.000 0.321 171 I C 1.404 177.626 176.117 0.176 0.000 1.289 171 I CA -0.240 61.108 61.300 0.080 0.000 1.236 171 I CB 0.257 38.303 38.000 0.076 0.000 1.076 171 I HN 0.173 nan 8.210 nan 0.000 0.418 172 L N 3.369 124.669 121.223 0.127 0.000 2.456 172 L HA 0.118 4.461 4.340 0.006 0.000 0.277 172 L C 0.702 177.683 176.870 0.186 0.000 1.124 172 L CA 0.200 55.165 54.840 0.209 0.000 0.880 172 L CB 0.427 42.503 42.059 0.029 0.000 1.192 172 L HN 0.164 nan 8.230 nan 0.000 0.463 173 K N 3.580 124.126 120.400 0.243 0.000 2.353 173 K HA 0.186 4.510 4.320 0.006 0.000 0.195 173 K C -0.089 176.536 176.600 0.043 0.000 1.031 173 K CA 0.247 56.539 56.287 0.010 0.000 1.079 173 K CB 0.598 32.981 32.500 -0.194 0.000 0.857 173 K HN 0.441 nan 8.250 nan 0.000 0.535 174 V N 0.860 120.853 119.914 0.131 0.000 3.007 174 V HA 0.564 4.688 4.120 0.006 0.000 0.311 174 V C -3.045 173.086 176.094 0.062 0.000 1.120 174 V CA -2.698 59.658 62.300 0.094 0.000 0.980 174 V CB 2.669 34.555 31.823 0.105 0.000 1.033 174 V HN -0.140 nan 8.190 nan 0.000 0.429 175 P HA 0.548 nan 4.420 nan 0.000 0.276 175 P C -1.063 176.229 177.300 -0.013 0.000 1.230 175 P CA 0.064 63.196 63.100 0.053 0.000 0.776 175 P CB 1.119 32.933 31.700 0.191 0.000 0.888 176 A N 3.891 126.653 122.820 -0.097 0.000 2.386 176 A HA 0.709 5.033 4.320 0.006 0.000 0.311 176 A C -0.688 176.809 177.584 -0.146 0.000 1.068 176 A CA -0.814 51.140 52.037 -0.138 0.000 0.743 176 A CB 1.002 19.884 19.000 -0.198 0.000 1.258 176 A HN 0.434 nan 8.150 nan 0.000 0.429 177 I N 1.844 122.341 120.570 -0.121 0.000 2.392 177 I HA 0.197 4.371 4.170 0.006 0.000 0.295 177 I C -0.208 175.857 176.117 -0.087 0.000 0.985 177 I CA -0.764 60.489 61.300 -0.077 0.000 1.221 177 I CB 1.770 39.719 38.000 -0.085 0.000 1.366 177 I HN 0.666 nan 8.210 nan 0.000 0.467 178 N N 5.536 124.193 118.700 -0.072 0.000 2.605 178 N HA 0.095 4.839 4.740 0.006 0.000 0.258 178 N C 0.575 176.145 175.510 0.100 0.000 1.156 178 N CA 0.070 53.095 53.050 -0.041 0.000 1.008 178 N CB 0.877 39.279 38.487 -0.141 0.000 1.354 178 N HN 0.403 nan 8.380 nan 0.000 0.509 179 V N 3.465 123.415 119.914 0.061 0.000 2.323 179 V HA -0.180 3.943 4.120 0.006 0.000 0.244 179 V C 2.126 178.289 176.094 0.114 0.000 1.041 179 V CA 1.499 63.851 62.300 0.087 0.000 1.025 179 V CB -0.732 31.129 31.823 0.063 0.000 0.656 179 V HN 0.683 nan 8.190 nan 0.000 0.451 180 N N 0.683 119.445 118.700 0.104 0.000 2.005 180 N HA -0.265 4.478 4.740 0.006 0.000 0.199 180 N C 1.393 176.995 175.510 0.154 0.000 1.054 180 N CA 2.184 55.304 53.050 0.118 0.000 0.864 180 N CB -0.288 38.261 38.487 0.104 0.000 1.063 180 N HN 0.395 nan 8.380 nan 0.000 0.428 181 D N -0.239 120.290 120.400 0.214 0.000 2.393 181 D HA -0.067 4.576 4.640 0.006 0.000 0.220 181 D C -0.048 176.400 176.300 0.247 0.000 0.974 181 D CA 0.488 54.665 54.000 0.295 0.000 0.931 181 D CB -0.323 40.804 40.800 0.546 0.000 0.889 181 D HN 0.123 nan 8.370 nan 0.000 0.512 182 S N -0.329 115.490 115.700 0.199 0.000 2.466 182 S HA 0.032 4.506 4.470 0.006 0.000 0.286 182 S C 1.660 176.303 174.600 0.072 0.000 1.221 182 S CA -0.591 57.682 58.200 0.121 0.000 1.091 182 S CB 0.467 63.725 63.200 0.097 0.000 0.956 182 S HN -0.062 nan 8.310 nan 0.000 0.501 183 V N 4.960 124.893 119.914 0.031 0.000 2.230 183 V HA -0.310 3.814 4.120 0.006 0.000 0.256 183 V C 2.756 178.919 176.094 0.113 0.000 1.064 183 V CA 2.596 64.909 62.300 0.021 0.000 1.050 183 V CB -1.721 29.997 31.823 -0.176 0.000 0.666 183 V HN 1.052 nan 8.190 nan 0.000 0.457 184 T N -2.362 112.154 114.554 -0.064 0.000 3.309 184 T HA -0.170 4.184 4.350 0.006 0.000 0.265 184 T C 1.376 175.965 174.700 -0.185 0.000 1.194 184 T CA 1.679 63.559 62.100 -0.366 0.000 1.037 184 T CB -0.153 68.436 68.868 -0.465 0.000 0.917 184 T HN 0.457 nan 8.240 nan 0.000 0.558 185 K N -0.265 120.169 120.400 0.057 0.000 2.509 185 K HA 0.318 4.642 4.320 0.006 0.000 0.205 185 K C 2.306 178.993 176.600 0.145 0.000 1.336 185 K CA 0.590 56.926 56.287 0.082 0.000 0.912 185 K CB -0.124 32.419 32.500 0.072 0.000 1.568 185 K HN 0.259 nan 8.250 nan 0.000 0.475 186 S N 1.589 117.367 115.700 0.130 0.000 2.371 186 S HA 0.036 4.509 4.470 0.006 0.000 0.224 186 S C 1.260 175.874 174.600 0.024 0.000 1.029 186 S CA 0.944 59.196 58.200 0.086 0.000 0.978 186 S CB 0.068 63.316 63.200 0.081 0.000 0.833 186 S HN 0.206 nan 8.310 nan 0.000 0.466 187 K N 0.090 120.517 120.400 0.046 0.000 2.546 187 K HA 0.177 4.501 4.320 0.006 0.000 0.198 187 K C -0.083 176.148 176.600 -0.614 0.000 1.028 187 K CA 0.311 56.458 56.287 -0.235 0.000 1.150 187 K CB -0.011 32.363 32.500 -0.211 0.000 0.876 187 K HN 0.374 nan 8.250 nan 0.000 0.508 188 F N -0.684 119.155 119.950 -0.185 0.000 1.964 188 F HA 0.002 4.533 4.527 0.005 0.000 0.248 188 F C 2.002 177.792 175.800 -0.017 0.000 1.051 188 F CA -0.220 57.734 58.000 -0.077 0.000 1.221 188 F CB -0.269 38.739 39.000 0.014 0.000 1.497 188 F HN -0.057 nan 8.300 nan 0.000 0.653 189 D N 0.779 121.314 120.400 0.225 0.000 2.097 189 D HA -0.154 4.490 4.640 0.006 0.000 0.197 189 D C 1.342 177.752 176.300 0.184 0.000 0.984 189 D CA 1.804 55.943 54.000 0.232 0.000 0.826 189 D CB -0.186 40.739 40.800 0.209 0.000 0.973 189 D HN 0.128 nan 8.370 nan 0.000 0.460 190 N N 0.105 118.870 118.700 0.110 0.000 2.084 190 N HA -0.100 4.643 4.740 0.006 0.000 0.190 190 N C 1.561 177.032 175.510 -0.066 0.000 1.030 190 N CA 0.716 53.800 53.050 0.056 0.000 0.849 190 N CB -0.399 38.101 38.487 0.022 0.000 1.012 190 N HN 0.204 nan 8.380 nan 0.000 0.423 191 L N -0.543 120.574 121.223 -0.175 0.000 2.046 191 L HA 0.031 4.374 4.340 0.006 0.000 0.203 191 L C 1.558 178.313 176.870 -0.192 0.000 1.111 191 L CA 1.465 56.138 54.840 -0.278 0.000 0.769 191 L CB -1.257 40.481 42.059 -0.536 0.000 0.914 191 L HN 0.093 nan 8.230 nan 0.000 0.448 192 Y N 0.594 120.825 120.300 -0.116 0.000 2.151 192 Y HA -0.136 4.417 4.550 0.005 0.000 0.284 192 Y C 2.534 178.350 175.900 -0.141 0.000 1.166 192 Y CA 1.123 59.164 58.100 -0.099 0.000 1.163 192 Y CB -1.740 36.689 38.460 -0.052 0.000 0.974 192 Y HN 0.333 nan 8.280 nan 0.000 0.511 193 G N -1.190 107.569 108.800 -0.070 0.000 2.446 193 G HA2 -0.274 3.690 3.960 0.006 0.000 0.217 193 G HA3 -0.274 3.690 3.960 0.006 0.000 0.217 193 G C 1.834 176.343 174.900 -0.651 0.000 1.168 193 G CA 1.395 46.210 45.100 -0.475 0.000 0.771 193 G HN 0.495 nan 8.290 nan 0.000 0.551 194 C N -0.371 118.651 119.300 -0.464 0.000 2.446 194 C HA 0.142 4.606 4.460 0.006 0.000 0.279 194 C C 2.773 177.703 174.990 -0.099 0.000 1.366 194 C CA 0.487 59.365 59.018 -0.233 0.000 1.763 194 C CB -0.802 26.875 27.740 -0.105 0.000 1.929 194 C HN 0.535 nan 8.230 nan 0.000 0.509 195 R N 0.948 121.409 120.500 -0.065 0.000 2.200 195 R HA -0.129 4.214 4.340 0.006 0.000 0.234 195 R C 1.699 178.006 176.300 0.011 0.000 1.127 195 R CA 1.429 57.528 56.100 -0.002 0.000 0.989 195 R CB -0.011 30.314 30.300 0.042 0.000 0.869 195 R HN 0.685 nan 8.270 nan 0.000 0.459 196 E N -1.829 118.364 120.200 -0.011 0.000 2.453 196 E HA 0.024 4.378 4.350 0.006 0.000 0.211 196 E C 1.476 178.097 176.600 0.034 0.000 0.897 196 E CA 0.585 56.998 56.400 0.022 0.000 1.063 196 E CB 0.686 30.396 29.700 0.017 0.000 1.080 196 E HN 0.289 nan 8.360 nan 0.000 0.512 197 S N 1.593 117.290 115.700 -0.005 0.000 2.439 197 S HA -0.045 4.428 4.470 0.006 0.000 0.224 197 S C 2.116 176.746 174.600 0.050 0.000 1.029 197 S CA 0.205 58.428 58.200 0.038 0.000 0.946 197 S CB -0.236 63.007 63.200 0.073 0.000 0.797 197 S HN 0.162 nan 8.310 nan 0.000 0.504 198 L N 2.312 123.556 121.223 0.036 0.000 1.970 198 L HA 0.097 4.441 4.340 0.006 0.000 0.212 198 L C 2.069 178.973 176.870 0.056 0.000 1.071 198 L CA 1.774 56.643 54.840 0.048 0.000 0.751 198 L CB -0.965 41.118 42.059 0.041 0.000 0.889 198 L HN 0.315 nan 8.230 nan 0.000 0.432 199 I N -0.030 120.586 120.570 0.077 0.000 2.614 199 I HA -0.193 3.981 4.170 0.006 0.000 0.258 199 I C 2.012 178.158 176.117 0.050 0.000 1.189 199 I CA 1.298 62.641 61.300 0.072 0.000 1.462 199 I CB -0.563 37.526 38.000 0.148 0.000 1.092 199 I HN 0.441 nan 8.210 nan 0.000 0.442 200 D N 1.085 121.525 120.400 0.066 0.000 2.178 200 D HA -0.124 4.519 4.640 0.006 0.000 0.202 200 D C 2.190 178.514 176.300 0.040 0.000 0.974 200 D CA 1.447 55.480 54.000 0.056 0.000 0.841 200 D CB -0.038 40.802 40.800 0.067 0.000 0.953 200 D HN 0.266 nan 8.370 nan 0.000 0.478 201 G N 0.122 108.947 108.800 0.041 0.000 2.396 201 G HA2 -0.115 3.849 3.960 0.006 0.000 0.214 201 G HA3 -0.115 3.849 3.960 0.006 0.000 0.214 201 G C 1.809 176.722 174.900 0.022 0.000 1.166 201 G CA 0.362 45.482 45.100 0.034 0.000 0.793 201 G HN 0.333 nan 8.290 nan 0.000 0.533 202 I N 0.319 120.900 120.570 0.020 0.000 2.252 202 I HA -0.131 4.043 4.170 0.006 0.000 0.245 202 I C 2.798 178.909 176.117 -0.010 0.000 1.102 202 I CA 0.954 62.259 61.300 0.009 0.000 1.385 202 I CB -0.109 37.892 38.000 0.003 0.000 1.064 202 I HN 0.041 nan 8.210 nan 0.000 0.414 203 K N 0.927 121.313 120.400 -0.022 0.000 2.002 203 K HA -0.124 4.200 4.320 0.006 0.000 0.209 203 K C 2.189 178.778 176.600 -0.017 0.000 1.048 203 K CA 1.333 57.597 56.287 -0.038 0.000 0.930 203 K CB -0.352 32.117 32.500 -0.052 0.000 0.714 203 K HN 0.349 nan 8.250 nan 0.000 0.438 204 R N 0.286 120.785 120.500 -0.001 0.000 2.127 204 R HA -0.090 4.254 4.340 0.006 0.000 0.238 204 R C 2.208 178.508 176.300 0.000 0.000 1.134 204 R CA 1.285 57.389 56.100 0.006 0.000 0.975 204 R CB -0.225 30.087 30.300 0.020 0.000 0.865 204 R HN 0.185 nan 8.270 nan 0.000 0.447 205 A N 0.370 123.188 122.820 -0.002 0.000 1.956 205 A HA -0.043 4.280 4.320 0.006 0.000 0.212 205 A C 2.091 179.670 177.584 -0.008 0.000 1.188 205 A CA 1.251 53.283 52.037 -0.008 0.000 0.675 205 A CB -0.051 18.944 19.000 -0.009 0.000 0.845 205 A HN 0.401 nan 8.150 nan 0.000 0.455 206 T N -5.408 109.142 114.554 -0.007 0.000 3.038 206 T HA 0.145 4.498 4.350 0.006 0.000 0.244 206 T C 0.475 175.165 174.700 -0.016 0.000 1.016 206 T CA 0.757 62.852 62.100 -0.007 0.000 1.098 206 T CB 0.090 68.957 68.868 -0.001 0.000 0.954 206 T HN 0.267 nan 8.240 nan 0.000 0.469 207 D N 0.691 121.076 120.400 -0.025 0.000 3.041 207 D HA -0.127 4.516 4.640 0.006 0.000 0.220 207 D C 0.152 176.425 176.300 -0.045 0.000 1.157 207 D CA 0.505 54.485 54.000 -0.034 0.000 0.876 207 D CB -1.705 39.081 40.800 -0.023 0.000 1.107 207 D HN 0.500 nan 8.370 nan 0.000 0.422 208 V N 0.534 120.420 119.914 -0.047 0.000 3.096 208 V HA 0.195 4.319 4.120 0.006 0.000 0.306 208 V C 0.717 176.758 176.094 -0.088 0.000 1.088 208 V CA -0.078 62.191 62.300 -0.052 0.000 1.129 208 V CB 1.293 33.093 31.823 -0.039 0.000 1.014 208 V HN 0.224 nan 8.190 nan 0.000 0.486 209 M N 6.010 125.563 119.600 -0.079 0.000 2.108 209 M HA 0.342 4.826 4.480 0.006 0.000 0.354 209 M C 0.315 176.547 176.300 -0.114 0.000 1.229 209 M CA -0.053 55.185 55.300 -0.104 0.000 1.081 209 M CB 0.928 33.489 32.600 -0.064 0.000 1.606 209 M HN 0.600 nan 8.290 nan 0.000 0.467 210 I N 3.278 123.733 120.570 -0.190 0.000 2.353 210 I HA 0.042 4.215 4.170 0.006 0.000 0.248 210 I C 1.111 177.200 176.117 -0.047 0.000 1.119 210 I CA 0.547 61.757 61.300 -0.150 0.000 1.417 210 I CB -1.554 36.269 38.000 -0.295 0.000 1.078 210 I HN 0.798 nan 8.210 nan 0.000 0.421 211 A N 0.524 123.327 122.820 -0.030 0.000 2.522 211 A HA 0.426 4.749 4.320 0.006 0.000 0.256 211 A C 1.373 178.959 177.584 0.004 0.000 1.086 211 A CA 0.831 52.882 52.037 0.023 0.000 0.763 211 A CB -0.350 18.674 19.000 0.040 0.000 1.024 211 A HN 0.724 nan 8.150 nan 0.000 0.502 212 G N 2.457 111.262 108.800 0.009 0.000 2.424 212 G HA2 -0.191 3.773 3.960 0.006 0.000 0.207 212 G HA3 -0.191 3.773 3.960 0.006 0.000 0.207 212 G C 0.488 175.383 174.900 -0.009 0.000 1.061 212 G CA 0.081 45.180 45.100 -0.001 0.000 0.657 212 G HN 0.765 nan 8.290 nan 0.000 0.508 213 K N 0.588 120.978 120.400 -0.016 0.000 2.285 213 K HA 0.463 4.787 4.320 0.006 0.000 0.255 213 K C 0.104 176.681 176.600 -0.039 0.000 1.000 213 K CA 0.123 56.391 56.287 -0.031 0.000 0.887 213 K CB 1.187 33.663 32.500 -0.040 0.000 0.997 213 K HN 0.353 nan 8.250 nan 0.000 0.510 214 V N 1.138 121.010 119.914 -0.070 0.000 2.350 214 V HA 0.341 4.465 4.120 0.006 0.000 0.285 214 V C -0.265 175.718 176.094 -0.186 0.000 1.014 214 V CA -0.927 61.316 62.300 -0.095 0.000 0.831 214 V CB 1.184 32.956 31.823 -0.086 0.000 1.000 214 V HN 0.801 nan 8.190 nan 0.000 0.433 215 A N 5.107 127.834 122.820 -0.155 0.000 2.304 215 A HA 0.829 5.152 4.320 0.006 0.000 0.323 215 A C -0.578 176.865 177.584 -0.235 0.000 1.195 215 A CA -0.509 51.395 52.037 -0.222 0.000 0.826 215 A CB 1.322 20.263 19.000 -0.099 0.000 1.184 215 A HN 0.640 nan 8.150 nan 0.000 0.496 216 V N 3.503 123.176 119.914 -0.402 0.000 2.370 216 V HA 0.362 4.486 4.120 0.006 0.000 0.279 216 V C -0.177 175.870 176.094 -0.079 0.000 1.029 216 V CA -0.462 61.699 62.300 -0.232 0.000 0.870 216 V CB 1.192 32.873 31.823 -0.237 0.000 0.984 216 V HN 0.604 nan 8.190 nan 0.000 0.451 217 V N 4.322 124.211 119.914 -0.041 0.000 2.398 217 V HA 0.675 4.799 4.120 0.006 0.000 0.286 217 V C 0.515 176.609 176.094 0.000 0.000 1.026 217 V CA -0.534 61.761 62.300 -0.009 0.000 0.868 217 V CB 1.766 33.576 31.823 -0.021 0.000 0.982 217 V HN 0.964 nan 8.190 nan 0.000 0.443 218 A N 4.191 127.022 122.820 0.018 0.000 2.279 218 A HA 0.782 5.105 4.320 0.006 0.000 0.306 218 A C 0.630 178.223 177.584 0.014 0.000 1.300 218 A CA 0.348 52.389 52.037 0.007 0.000 0.925 218 A CB -0.075 18.925 19.000 0.000 0.000 1.152 218 A HN 2.004 nan 8.150 nan 0.000 0.544 219 G N 0.664 109.476 108.800 0.021 0.000 3.055 219 G HA2 -0.049 3.915 3.960 0.006 0.000 0.686 219 G HA3 -0.049 3.915 3.960 0.006 0.000 0.686 219 G C -0.738 174.222 174.900 0.101 0.000 1.087 219 G CA -0.387 44.739 45.100 0.043 0.000 0.779 219 G HN 1.358 nan 8.290 nan 0.000 0.599 220 Y N 3.003 123.260 120.300 -0.072 0.000 2.724 220 Y HA 0.529 5.082 4.550 0.006 0.000 0.370 220 Y C 1.234 177.095 175.900 -0.065 0.000 0.978 220 Y CA 0.041 58.085 58.100 -0.092 0.000 1.443 220 Y CB 0.083 38.481 38.460 -0.102 0.000 1.386 220 Y HN 0.892 nan 8.280 nan 0.000 0.557 221 G N 0.036 108.772 108.800 -0.107 0.000 2.509 221 G HA2 0.033 3.996 3.960 0.006 0.000 0.269 221 G HA3 0.033 3.996 3.960 0.006 0.000 0.269 221 G C 0.578 175.342 174.900 -0.226 0.000 1.416 221 G CA -0.194 44.829 45.100 -0.128 0.000 1.052 221 G HN 0.256 nan 8.290 nan 0.000 0.542 222 D N -0.999 119.306 120.400 -0.159 0.000 2.123 222 D HA -0.140 4.503 4.640 0.006 0.000 0.196 222 D C 2.642 178.835 176.300 -0.178 0.000 0.992 222 D CA 0.887 54.775 54.000 -0.185 0.000 0.833 222 D CB -0.237 40.487 40.800 -0.126 0.000 0.954 222 D HN 0.046 nan 8.370 nan 0.000 0.455 223 V N 0.818 120.665 119.914 -0.112 0.000 2.626 223 V HA -0.109 4.014 4.120 0.006 0.000 0.252 223 V C 2.403 178.438 176.094 -0.099 0.000 1.067 223 V CA 1.846 64.100 62.300 -0.076 0.000 1.081 223 V CB -0.526 31.285 31.823 -0.019 0.000 0.686 223 V HN 0.235 nan 8.190 nan 0.000 0.468 224 G N 0.315 109.028 108.800 -0.145 0.000 2.395 224 G HA2 -0.153 3.811 3.960 0.006 0.000 0.214 224 G HA3 -0.153 3.811 3.960 0.006 0.000 0.214 224 G C 1.539 176.279 174.900 -0.266 0.000 1.177 224 G CA 0.482 45.498 45.100 -0.140 0.000 0.794 224 G HN 0.518 nan 8.290 nan 0.000 0.532 225 K N 0.546 120.613 120.400 -0.555 0.000 2.103 225 K HA -0.042 4.281 4.320 0.006 0.000 0.207 225 K C 2.619 179.096 176.600 -0.205 0.000 1.048 225 K CA 1.144 57.087 56.287 -0.573 0.000 0.930 225 K CB -0.421 31.713 32.500 -0.610 0.000 0.716 225 K HN 0.259 nan 8.250 nan 0.000 0.444 226 G N 1.331 110.026 108.800 -0.175 0.000 2.394 226 G HA2 -0.202 3.761 3.960 0.006 0.000 0.215 226 G HA3 -0.202 3.761 3.960 0.006 0.000 0.215 226 G C 1.650 176.531 174.900 -0.032 0.000 1.165 226 G CA 0.687 45.734 45.100 -0.088 0.000 0.784 226 G HN 0.310 nan 8.290 nan 0.000 0.535 227 C N 1.000 120.277 119.300 -0.037 0.000 2.453 227 C HA 0.193 4.657 4.460 0.006 0.000 0.277 227 C C 3.541 178.555 174.990 0.040 0.000 1.262 227 C CA 0.863 59.884 59.018 0.005 0.000 1.718 227 C CB -0.888 26.852 27.740 0.000 0.000 2.031 227 C HN 0.548 nan 8.230 nan 0.000 0.480 228 A N -0.500 122.335 122.820 0.026 0.000 1.978 228 A HA -0.270 4.053 4.320 0.006 0.000 0.220 228 A C 2.140 179.863 177.584 0.232 0.000 1.170 228 A CA 1.722 53.810 52.037 0.087 0.000 0.636 228 A CB -0.683 18.243 19.000 -0.123 0.000 0.810 228 A HN 0.754 nan 8.150 nan 0.000 0.448 229 Q N -1.092 118.812 119.800 0.173 0.000 2.230 229 Q HA -0.027 4.316 4.340 0.006 0.000 0.202 229 Q C 2.256 178.305 176.000 0.082 0.000 0.963 229 Q CA 0.947 56.841 55.803 0.152 0.000 0.866 229 Q CB -0.205 28.593 28.738 0.099 0.000 0.931 229 Q HN 0.684 nan 8.270 nan 0.000 0.452 230 A N 0.353 123.220 122.820 0.079 0.000 1.897 230 A HA -0.121 4.202 4.320 0.006 0.000 0.215 230 A C 1.939 179.629 177.584 0.178 0.000 1.181 230 A CA 0.905 52.989 52.037 0.078 0.000 0.620 230 A CB -0.455 18.610 19.000 0.109 0.000 0.821 230 A HN 0.326 nan 8.150 nan 0.000 0.443 231 L N -1.433 119.903 121.223 0.188 0.000 2.023 231 L HA -0.053 4.291 4.340 0.006 0.000 0.205 231 L C 2.728 179.709 176.870 0.185 0.000 1.073 231 L CA 1.198 56.167 54.840 0.215 0.000 0.745 231 L CB -0.593 41.546 42.059 0.132 0.000 0.900 231 L HN 0.272 nan 8.230 nan 0.000 0.435 232 R N 0.559 121.149 120.500 0.150 0.000 2.117 232 R HA -0.163 4.180 4.340 0.006 0.000 0.243 232 R C 2.055 178.384 176.300 0.049 0.000 1.143 232 R CA 1.624 57.783 56.100 0.098 0.000 0.968 232 R CB -0.606 29.752 30.300 0.097 0.000 0.863 232 R HN 0.484 nan 8.270 nan 0.000 0.444 233 G N -1.475 107.332 108.800 0.012 0.000 2.848 233 G HA2 -0.153 3.810 3.960 0.006 0.000 0.208 233 G HA3 -0.153 3.810 3.960 0.006 0.000 0.208 233 G C 0.808 175.628 174.900 -0.134 0.000 1.152 233 G CA -0.040 45.004 45.100 -0.094 0.000 0.789 233 G HN 0.212 nan 8.290 nan 0.000 0.531 234 F N -0.291 119.666 119.950 0.011 0.000 2.704 234 F HA 0.363 4.894 4.527 0.006 0.000 0.304 234 F C 1.888 177.688 175.800 0.001 0.000 1.094 234 F CA 0.070 58.073 58.000 0.006 0.000 1.275 234 F CB 1.030 40.034 39.000 0.008 0.000 1.073 234 F HN 0.218 nan 8.300 nan 0.000 0.586 235 G N -0.135 108.768 108.800 0.172 0.000 2.205 235 G HA2 0.008 3.972 3.960 0.006 0.000 0.180 235 G HA3 0.008 3.972 3.960 0.006 0.000 0.180 235 G C 0.350 175.290 174.900 0.067 0.000 1.004 235 G CA -0.244 44.914 45.100 0.096 0.000 0.670 235 G HN 0.520 nan 8.290 nan 0.000 0.496 236 A N -0.085 122.786 122.820 0.085 0.000 2.287 236 A HA 0.803 5.127 4.320 0.006 0.000 0.273 236 A C 0.576 178.182 177.584 0.038 0.000 1.091 236 A CA 0.290 52.357 52.037 0.050 0.000 0.817 236 A CB 0.490 19.524 19.000 0.057 0.000 1.069 236 A HN 0.737 nan 8.150 nan 0.000 0.492 237 R N 1.334 121.843 120.500 0.016 0.000 2.247 237 R HA 0.483 4.826 4.340 0.006 0.000 0.329 237 R C -1.621 174.694 176.300 0.025 0.000 1.014 237 R CA -0.293 55.815 56.100 0.013 0.000 0.907 237 R CB 0.498 30.795 30.300 -0.004 0.000 1.146 237 R HN 0.459 nan 8.270 nan 0.000 0.499 238 V N 6.961 126.928 119.914 0.088 0.000 2.432 238 V HA 0.276 4.399 4.120 0.006 0.000 0.271 238 V C 0.528 176.715 176.094 0.155 0.000 1.046 238 V CA -0.274 62.109 62.300 0.138 0.000 0.945 238 V CB 1.004 33.004 31.823 0.295 0.000 0.992 238 V HN 0.677 nan 8.190 nan 0.000 0.471 239 I N 5.422 126.015 120.570 0.039 0.000 2.707 239 I HA 0.578 4.751 4.170 0.006 0.000 0.309 239 I C -0.469 175.628 176.117 -0.034 0.000 1.001 239 I CA -0.615 60.695 61.300 0.016 0.000 1.129 239 I CB 1.995 39.985 38.000 -0.016 0.000 1.308 239 I HN 0.420 nan 8.210 nan 0.000 0.466 240 I N 2.123 122.654 120.570 -0.065 0.000 2.686 240 I HA 0.336 4.510 4.170 0.006 0.000 0.295 240 I C -0.366 175.697 176.117 -0.089 0.000 1.114 240 I CA -0.160 61.068 61.300 -0.121 0.000 1.038 240 I CB 2.560 40.387 38.000 -0.288 0.000 1.238 240 I HN 0.606 nan 8.210 nan 0.000 0.420 241 T N 1.790 116.306 114.554 -0.063 0.000 2.856 241 T HA 0.777 5.130 4.350 0.006 0.000 0.283 241 T C -0.649 174.030 174.700 -0.035 0.000 1.008 241 T CA -0.580 61.492 62.100 -0.046 0.000 0.997 241 T CB 2.195 71.041 68.868 -0.037 0.000 0.992 241 T HN 0.510 nan 8.240 nan 0.000 0.454 242 E N 1.066 121.248 120.200 -0.030 0.000 2.437 242 E HA 0.364 4.718 4.350 0.006 0.000 0.280 242 E C -0.131 176.464 176.600 -0.008 0.000 1.044 242 E CA -0.628 55.766 56.400 -0.011 0.000 0.826 242 E CB 2.143 31.839 29.700 -0.007 0.000 1.358 242 E HN 0.847 nan 8.360 nan 0.000 0.459 243 I N -2.457 118.114 120.570 0.001 0.000 4.225 243 I HA 0.430 4.604 4.170 0.006 0.000 0.327 243 I C -0.003 176.118 176.117 0.007 0.000 1.422 243 I CA -0.163 61.138 61.300 0.002 0.000 1.150 243 I CB 0.854 38.855 38.000 0.002 0.000 1.192 243 I HN -0.042 nan 8.210 nan 0.000 0.440 244 E N 3.167 123.374 120.200 0.012 0.000 2.155 244 E HA 0.346 4.699 4.350 0.006 0.000 0.264 244 E C -1.871 174.738 176.600 0.015 0.000 0.886 244 E CA -1.890 54.520 56.400 0.017 0.000 0.752 244 E CB 2.264 31.981 29.700 0.028 0.000 1.133 244 E HN 0.007 nan 8.360 nan 0.000 0.414 245 P HA -0.197 nan 4.420 nan 0.000 0.213 245 P C 1.601 178.909 177.300 0.014 0.000 1.176 245 P CA 1.189 64.293 63.100 0.007 0.000 0.919 245 P CB 0.388 32.091 31.700 0.006 0.000 0.791 246 I N -0.134 120.448 120.570 0.020 0.000 2.087 246 I HA -0.310 3.864 4.170 0.006 0.000 0.240 246 I C 2.462 178.610 176.117 0.052 0.000 1.054 246 I CA 1.797 63.114 61.300 0.029 0.000 1.311 246 I CB -0.881 37.135 38.000 0.027 0.000 1.024 246 I HN 0.018 nan 8.210 nan 0.000 0.402 247 N N 0.850 119.591 118.700 0.069 0.000 2.104 247 N HA -0.187 4.556 4.740 0.006 0.000 0.190 247 N C 1.919 177.487 175.510 0.096 0.000 1.024 247 N CA 1.609 54.741 53.050 0.137 0.000 0.853 247 N CB -0.216 38.354 38.487 0.139 0.000 1.008 247 N HN 0.392 nan 8.380 nan 0.000 0.424 248 A N 1.366 124.196 122.820 0.017 0.000 1.933 248 A HA -0.112 4.212 4.320 0.006 0.000 0.218 248 A C 2.207 179.756 177.584 -0.059 0.000 1.175 248 A CA 0.968 52.974 52.037 -0.052 0.000 0.628 248 A CB -0.559 18.422 19.000 -0.033 0.000 0.814 248 A HN 0.188 nan 8.150 nan 0.000 0.444 249 L N -0.297 120.918 121.223 -0.013 0.000 2.109 249 L HA -0.131 4.212 4.340 0.006 0.000 0.207 249 L C 2.511 179.387 176.870 0.010 0.000 1.086 249 L CA 1.879 56.716 54.840 -0.005 0.000 0.760 249 L CB -0.582 41.482 42.059 0.008 0.000 0.910 249 L HN 0.483 nan 8.230 nan 0.000 0.437 250 Q N -0.832 118.998 119.800 0.050 0.000 2.020 250 Q HA -0.203 4.141 4.340 0.006 0.000 0.202 250 Q C 2.269 178.325 176.000 0.094 0.000 0.982 250 Q CA 1.727 57.607 55.803 0.128 0.000 0.838 250 Q CB -0.434 28.461 28.738 0.261 0.000 0.899 250 Q HN 0.643 nan 8.270 nan 0.000 0.423 251 A N 1.018 123.721 122.820 -0.194 0.000 1.978 251 A HA -0.161 4.162 4.320 0.006 0.000 0.220 251 A C 2.228 179.781 177.584 -0.052 0.000 1.170 251 A CA 1.755 53.472 52.037 -0.533 0.000 0.636 251 A CB -0.648 17.635 19.000 -1.195 0.000 0.810 251 A HN 0.416 nan 8.150 nan 0.000 0.448 252 A N -1.164 121.622 122.820 -0.056 0.000 1.898 252 A HA 0.071 4.395 4.320 0.006 0.000 0.214 252 A C 1.964 179.551 177.584 0.004 0.000 1.183 252 A CA 1.364 53.394 52.037 -0.013 0.000 0.622 252 A CB -0.381 18.603 19.000 -0.026 0.000 0.824 252 A HN 0.386 nan 8.150 nan 0.000 0.444 253 M N -0.363 119.247 119.600 0.016 0.000 2.706 253 M HA -0.034 4.449 4.480 0.006 0.000 0.251 253 M C 1.042 177.361 176.300 0.032 0.000 1.070 253 M CA 1.098 56.411 55.300 0.021 0.000 1.073 253 M CB -0.707 31.912 32.600 0.031 0.000 1.449 253 M HN 0.356 nan 8.290 nan 0.000 0.531 254 E N -0.741 119.491 120.200 0.054 0.000 2.526 254 E HA 0.277 4.630 4.350 0.006 0.000 0.208 254 E C 1.126 177.634 176.600 -0.153 0.000 0.997 254 E CA 0.593 57.018 56.400 0.042 0.000 0.961 254 E CB 0.331 30.188 29.700 0.262 0.000 1.030 254 E HN 0.500 nan 8.360 nan 0.000 0.483 255 G N -0.116 108.607 108.800 -0.129 0.000 2.176 255 G HA2 -0.281 3.683 3.960 0.006 0.000 0.232 255 G HA3 -0.281 3.683 3.960 0.006 0.000 0.232 255 G C -0.297 174.468 174.900 -0.225 0.000 0.986 255 G CA 0.004 44.983 45.100 -0.203 0.000 0.643 255 G HN 0.192 nan 8.290 nan 0.000 0.522 256 Y N 1.760 122.016 120.300 -0.073 0.000 2.336 256 Y HA 0.484 5.038 4.550 0.006 0.000 0.335 256 Y C 0.878 176.715 175.900 -0.104 0.000 1.046 256 Y CA -0.300 57.742 58.100 -0.097 0.000 1.198 256 Y CB 0.789 39.151 38.460 -0.163 0.000 1.182 256 Y HN 0.381 nan 8.280 nan 0.000 0.502 257 E N 2.412 122.657 120.200 0.075 0.000 2.373 257 E HA 0.395 4.749 4.350 0.006 0.000 0.267 257 E C -1.507 175.093 176.600 -0.001 0.000 1.032 257 E CA -0.384 56.028 56.400 0.019 0.000 0.889 257 E CB 0.754 30.460 29.700 0.010 0.000 0.984 257 E HN 0.428 nan 8.360 nan 0.000 0.425 258 V N 4.799 124.698 119.914 -0.025 0.000 2.483 258 V HA 0.424 4.547 4.120 0.006 0.000 0.297 258 V C 0.088 176.163 176.094 -0.031 0.000 1.027 258 V CA -0.016 62.255 62.300 -0.048 0.000 0.855 258 V CB 1.281 33.060 31.823 -0.073 0.000 0.995 258 V HN 1.021 nan 8.190 nan 0.000 0.424 259 T N 0.316 114.853 114.554 -0.028 0.000 2.612 259 T HA 0.594 4.947 4.350 0.006 0.000 0.296 259 T C -0.014 174.675 174.700 -0.018 0.000 1.148 259 T CA -0.102 61.987 62.100 -0.017 0.000 1.077 259 T CB 1.723 70.587 68.868 -0.006 0.000 1.591 259 T HN 0.710 nan 8.240 nan 0.000 0.479 260 T N -1.349 113.199 114.554 -0.010 0.000 2.927 260 T HA 0.498 4.852 4.350 0.006 0.000 0.281 260 T C 0.995 175.683 174.700 -0.021 0.000 0.998 260 T CA -0.644 61.448 62.100 -0.014 0.000 1.019 260 T CB 1.149 70.016 68.868 -0.002 0.000 1.061 260 T HN 0.643 nan 8.240 nan 0.000 0.518 261 M N 0.585 120.148 119.600 -0.062 0.000 2.619 261 M HA 0.109 4.593 4.480 0.006 0.000 0.251 261 M C 0.886 177.135 176.300 -0.085 0.000 1.106 261 M CA 1.229 56.440 55.300 -0.149 0.000 1.086 261 M CB -0.790 31.580 32.600 -0.384 0.000 1.465 261 M HN 0.644 nan 8.290 nan 0.000 0.506 262 D N 0.160 120.587 120.400 0.044 0.000 2.234 262 D HA -0.082 4.561 4.640 0.006 0.000 0.205 262 D C 1.680 178.019 176.300 0.065 0.000 0.962 262 D CA 0.932 55.002 54.000 0.116 0.000 0.855 262 D CB 0.111 40.955 40.800 0.073 0.000 0.951 262 D HN 0.416 nan 8.370 nan 0.000 0.500 263 E N -0.284 119.940 120.200 0.041 0.000 2.413 263 E HA 0.203 4.557 4.350 0.006 0.000 0.203 263 E C 1.722 178.353 176.600 0.051 0.000 0.957 263 E CA 0.115 56.537 56.400 0.038 0.000 0.950 263 E CB 0.388 30.102 29.700 0.023 0.000 0.957 263 E HN 0.115 nan 8.360 nan 0.000 0.497 264 A N 1.066 123.919 122.820 0.056 0.000 2.072 264 A HA -0.088 4.235 4.320 0.006 0.000 0.216 264 A C 2.357 180.060 177.584 0.199 0.000 1.156 264 A CA 0.940 53.031 52.037 0.089 0.000 0.701 264 A CB -0.774 18.267 19.000 0.069 0.000 0.816 264 A HN 0.433 nan 8.150 nan 0.000 0.458 265 C N -1.004 118.396 119.300 0.167 0.000 2.449 265 C HA 0.156 4.619 4.460 0.006 0.000 0.283 265 C C 2.003 177.122 174.990 0.214 0.000 1.453 265 C CA 0.643 59.765 59.018 0.173 0.000 1.779 265 C CB -1.349 26.342 27.740 -0.082 0.000 1.779 265 C HN 0.513 nan 8.230 nan 0.000 0.546 266 K N 0.453 120.945 120.400 0.154 0.000 2.361 266 K HA 0.072 4.395 4.320 0.006 0.000 0.196 266 K C 2.117 178.789 176.600 0.121 0.000 1.039 266 K CA 0.630 56.990 56.287 0.122 0.000 1.001 266 K CB 0.021 32.569 32.500 0.079 0.000 0.795 266 K HN 0.487 nan 8.250 nan 0.000 0.495 267 E N 0.088 120.361 120.200 0.122 0.000 2.364 267 E HA 0.053 4.407 4.350 0.006 0.000 0.203 267 E C 0.724 177.340 176.600 0.027 0.000 0.888 267 E CA 0.097 56.535 56.400 0.063 0.000 0.989 267 E CB 0.537 30.254 29.700 0.029 0.000 0.985 267 E HN 0.190 nan 8.360 nan 0.000 0.499 268 G N 1.690 110.491 108.800 0.003 0.000 2.432 268 G HA2 -0.030 3.933 3.960 0.006 0.000 0.239 268 G HA3 -0.030 3.933 3.960 0.006 0.000 0.239 268 G C 0.553 175.331 174.900 -0.203 0.000 1.291 268 G CA -0.245 44.647 45.100 -0.346 0.000 0.863 268 G HN 0.085 nan 8.290 nan 0.000 0.560 269 N N 0.498 119.055 118.700 -0.237 0.000 2.414 269 N HA 0.104 4.848 4.740 0.006 0.000 0.177 269 N C 0.355 175.825 175.510 -0.067 0.000 1.062 269 N CA 0.467 53.480 53.050 -0.063 0.000 0.890 269 N CB 0.867 39.326 38.487 -0.048 0.000 1.070 269 N HN 0.418 nan 8.380 nan 0.000 0.454 270 I N 0.728 121.143 120.570 -0.259 0.000 2.499 270 I HA 0.327 4.500 4.170 0.006 0.000 0.288 270 I C -1.390 174.500 176.117 -0.378 0.000 1.048 270 I CA -0.630 60.582 61.300 -0.148 0.000 1.062 270 I CB 1.788 39.740 38.000 -0.081 0.000 1.238 270 I HN -0.267 nan 8.210 nan 0.000 0.426 271 F N 5.445 125.410 119.950 0.025 0.000 2.467 271 F HA 0.598 5.128 4.527 0.006 0.000 0.336 271 F C -0.229 175.579 175.800 0.014 0.000 1.123 271 F CA -0.856 57.146 58.000 0.004 0.000 0.964 271 F CB 2.007 40.997 39.000 -0.017 0.000 1.136 271 F HN -0.035 nan 8.300 nan 0.000 0.447 272 V N 1.757 121.749 119.914 0.130 0.000 2.483 272 V HA 0.474 4.598 4.120 0.006 0.000 0.297 272 V C -0.437 175.700 176.094 0.073 0.000 1.027 272 V CA -0.970 61.383 62.300 0.090 0.000 0.855 272 V CB 1.863 33.715 31.823 0.049 0.000 0.995 272 V HN 0.792 nan 8.190 nan 0.000 0.424 273 T N -0.318 114.278 114.554 0.071 0.000 2.749 273 T HA 0.430 4.783 4.350 0.006 0.000 0.287 273 T C 0.683 175.408 174.700 0.041 0.000 0.970 273 T CA 0.128 62.258 62.100 0.050 0.000 0.980 273 T CB 1.339 70.237 68.868 0.050 0.000 0.924 273 T HN 0.864 nan 8.240 nan 0.000 0.456 274 T N -0.556 114.014 114.554 0.028 0.000 3.040 274 T HA 0.213 4.566 4.350 0.006 0.000 0.266 274 T C 0.689 175.399 174.700 0.015 0.000 1.005 274 T CA -0.262 61.850 62.100 0.020 0.000 0.906 274 T CB -0.098 68.774 68.868 0.006 0.000 1.082 274 T HN 0.558 nan 8.240 nan 0.000 0.531 275 T N 1.515 116.079 114.554 0.016 0.000 2.903 275 T HA 0.428 4.781 4.350 0.006 0.000 0.314 275 T C 1.449 176.154 174.700 0.007 0.000 1.078 275 T CA 0.449 62.554 62.100 0.008 0.000 1.114 275 T CB 0.868 69.740 68.868 0.007 0.000 0.987 275 T HN 0.440 nan 8.240 nan 0.000 0.548 276 G N 0.115 108.907 108.800 -0.015 0.000 3.042 276 G HA2 0.227 4.191 3.960 0.006 0.000 0.212 276 G HA3 0.227 4.191 3.960 0.006 0.000 0.212 276 G C 0.630 175.519 174.900 -0.019 0.000 1.166 276 G CA 0.152 45.233 45.100 -0.031 0.000 0.767 276 G HN 0.922 nan 8.290 nan 0.000 0.546 277 C N -0.806 118.492 119.300 -0.002 0.000 3.028 277 C HA 0.827 5.290 4.460 0.006 0.000 0.338 277 C C 0.780 175.792 174.990 0.037 0.000 1.366 277 C CA -0.795 58.232 59.018 0.015 0.000 1.610 277 C CB 1.204 28.940 27.740 -0.007 0.000 2.063 277 C HN 0.439 nan 8.230 nan 0.000 0.463 278 V N 0.235 120.174 119.914 0.042 0.000 3.237 278 V HA 0.352 4.475 4.120 0.006 0.000 0.305 278 V C 0.130 176.243 176.094 0.032 0.000 1.096 278 V CA 0.515 62.843 62.300 0.046 0.000 1.130 278 V CB 0.147 31.997 31.823 0.045 0.000 1.048 278 V HN 1.081 nan 8.190 nan 0.000 0.484 279 D N 0.366 120.788 120.400 0.037 0.000 2.697 279 D HA -0.183 4.461 4.640 0.006 0.000 0.238 279 D C 0.704 177.006 176.300 0.004 0.000 1.152 279 D CA 0.799 54.815 54.000 0.027 0.000 0.666 279 D CB -0.722 40.093 40.800 0.025 0.000 1.037 279 D HN 0.572 nan 8.370 nan 0.000 0.423 280 I N -0.650 119.911 120.570 -0.015 0.000 2.400 280 I HA -0.011 4.163 4.170 0.006 0.000 0.248 280 I C 1.426 177.436 176.117 -0.178 0.000 1.109 280 I CA 0.772 62.032 61.300 -0.066 0.000 1.425 280 I CB 0.008 37.983 38.000 -0.041 0.000 1.094 280 I HN 0.092 nan 8.210 nan 0.000 0.425 281 I N 1.947 122.413 120.570 -0.173 0.000 2.420 281 I HA 0.216 4.390 4.170 0.006 0.000 0.282 281 I C -0.542 175.445 176.117 -0.217 0.000 1.019 281 I CA -0.300 60.788 61.300 -0.353 0.000 1.130 281 I CB 1.621 39.348 38.000 -0.455 0.000 1.262 281 I HN -0.154 nan 8.210 nan 0.000 0.454 282 L N 4.102 125.418 121.223 0.154 0.000 2.448 282 L HA 0.508 4.851 4.340 0.006 0.000 0.258 282 L C 1.721 178.245 176.870 -0.576 0.000 1.104 282 L CA 0.126 54.856 54.840 -0.184 0.000 0.800 282 L CB 0.810 42.702 42.059 -0.278 0.000 1.241 282 L HN 0.610 nan 8.230 nan 0.000 0.472 283 G N 0.061 108.429 108.800 -0.720 0.000 2.448 283 G HA2 -0.222 3.742 3.960 0.006 0.000 0.219 283 G HA3 -0.222 3.742 3.960 0.006 0.000 0.219 283 G C 1.370 175.576 174.900 -1.157 0.000 1.127 283 G CA 0.731 44.862 45.100 -1.614 0.000 0.766 283 G HN 0.708 nan 8.290 nan 0.000 0.552 284 R N -0.738 119.277 120.500 -0.808 0.000 2.339 284 R HA 0.118 4.462 4.340 0.006 0.000 0.199 284 R C 1.550 177.477 176.300 -0.622 0.000 1.018 284 R CA 1.117 56.855 56.100 -0.602 0.000 1.036 284 R CB -0.458 29.514 30.300 -0.548 0.000 0.899 284 R HN 0.509 nan 8.270 nan 0.000 0.473 285 H N -1.441 117.323 119.070 -0.510 0.000 2.506 285 H HA 0.161 4.720 4.556 0.006 0.000 0.289 285 H C 0.912 175.945 175.328 -0.492 0.000 1.009 285 H CA 0.668 56.403 56.048 -0.523 0.000 1.303 285 H CB 0.153 29.493 29.762 -0.704 0.000 1.453 285 H HN 0.084 nan 8.280 nan 0.000 0.526 286 F N 1.681 121.447 119.950 -0.306 0.000 2.216 286 F HA -0.095 4.435 4.527 0.006 0.000 0.300 286 F C 1.859 177.602 175.800 -0.094 0.000 1.085 286 F CA 1.075 58.948 58.000 -0.212 0.000 1.326 286 F CB -0.239 38.613 39.000 -0.247 0.000 1.027 286 F HN 0.192 nan 8.300 nan 0.000 0.497 287 E N -0.235 119.973 120.200 0.013 0.000 2.515 287 E HA -0.141 4.212 4.350 0.006 0.000 0.201 287 E C 1.341 177.966 176.600 0.042 0.000 1.071 287 E CA 0.568 56.999 56.400 0.053 0.000 0.880 287 E CB -0.176 29.532 29.700 0.013 0.000 0.828 287 E HN 0.586 nan 8.360 nan 0.000 0.540 288 Q N -0.710 119.115 119.800 0.042 0.000 2.140 288 Q HA 0.212 4.555 4.340 0.006 0.000 0.227 288 Q C 0.337 176.420 176.000 0.139 0.000 0.798 288 Q CA -0.088 55.761 55.803 0.076 0.000 0.987 288 Q CB 0.726 29.482 28.738 0.031 0.000 1.161 288 Q HN 0.266 nan 8.270 nan 0.000 0.480 289 M N 1.974 121.665 119.600 0.151 0.000 2.228 289 M HA 0.123 4.606 4.480 0.006 0.000 0.351 289 M C 0.228 176.676 176.300 0.247 0.000 1.233 289 M CA 0.504 55.920 55.300 0.193 0.000 1.129 289 M CB 0.546 33.241 32.600 0.159 0.000 1.604 289 M HN -0.170 nan 8.290 nan 0.000 0.457 290 K N 1.293 121.792 120.400 0.165 0.000 2.440 290 K HA -0.006 4.318 4.320 0.006 0.000 0.270 290 K C -0.351 176.215 176.600 -0.056 0.000 0.980 290 K CA -0.323 55.967 56.287 0.004 0.000 0.953 290 K CB 0.195 32.708 32.500 0.020 0.000 0.925 290 K HN 0.506 nan 8.250 nan 0.000 0.497 291 D N 1.385 121.596 120.400 -0.315 0.000 2.506 291 D HA -0.098 4.545 4.640 0.006 0.000 0.234 291 D C 0.106 176.405 176.300 -0.001 0.000 1.143 291 D CA 0.863 54.755 54.000 -0.179 0.000 0.871 291 D CB 0.289 40.947 40.800 -0.237 0.000 1.190 291 D HN 0.522 nan 8.370 nan 0.000 0.459 292 D N 0.630 121.071 120.400 0.068 0.000 3.039 292 D HA -0.216 4.427 4.640 0.006 0.000 0.222 292 D C -0.551 175.815 176.300 0.110 0.000 1.179 292 D CA 1.049 55.099 54.000 0.084 0.000 0.880 292 D CB -1.261 39.567 40.800 0.047 0.000 1.115 292 D HN 0.563 nan 8.370 nan 0.000 0.416 293 A N 0.511 123.422 122.820 0.152 0.000 2.561 293 A HA 0.266 4.590 4.320 0.006 0.000 0.251 293 A C 0.865 178.588 177.584 0.232 0.000 1.062 293 A CA 0.268 52.434 52.037 0.215 0.000 0.761 293 A CB 0.097 19.290 19.000 0.323 0.000 0.986 293 A HN 0.347 nan 8.150 nan 0.000 0.510 294 I N 3.389 124.077 120.570 0.197 0.000 2.396 294 I HA 0.224 4.397 4.170 0.006 0.000 0.289 294 I C -0.427 175.840 176.117 0.250 0.000 1.056 294 I CA -0.192 61.215 61.300 0.179 0.000 1.365 294 I CB 1.046 39.108 38.000 0.104 0.000 1.407 294 I HN 0.287 nan 8.210 nan 0.000 0.509 295 V N 6.504 126.569 119.914 0.251 0.000 2.444 295 V HA 0.453 4.576 4.120 0.006 0.000 0.294 295 V C -0.005 176.210 176.094 0.202 0.000 1.022 295 V CA -0.508 61.956 62.300 0.274 0.000 0.850 295 V CB 1.397 33.409 31.823 0.316 0.000 0.992 295 V HN 1.017 nan 8.190 nan 0.000 0.426 296 C N 2.818 122.222 119.300 0.174 0.000 3.213 296 C HA 0.959 5.423 4.460 0.006 0.000 0.319 296 C C -0.665 174.397 174.990 0.121 0.000 1.386 296 C CA -1.013 58.085 59.018 0.132 0.000 1.494 296 C CB 1.456 29.256 27.740 0.101 0.000 1.905 296 C HN 0.978 nan 8.230 nan 0.000 0.456 297 N N -0.656 118.106 118.700 0.103 0.000 2.397 297 N HA 0.532 5.276 4.740 0.006 0.000 0.291 297 N C -0.605 174.949 175.510 0.073 0.000 1.065 297 N CA -0.706 52.398 53.050 0.090 0.000 0.884 297 N CB 1.603 40.150 38.487 0.100 0.000 1.551 297 N HN 0.771 nan 8.380 nan 0.000 0.487 298 I N 2.394 122.999 120.570 0.059 0.000 2.867 298 I HA 0.370 4.544 4.170 0.006 0.000 0.265 298 I C 1.506 177.643 176.117 0.034 0.000 1.162 298 I CA 0.197 61.525 61.300 0.046 0.000 1.471 298 I CB -0.277 37.751 38.000 0.047 0.000 1.123 298 I HN 0.804 nan 8.210 nan 0.000 0.440 299 G N -0.900 107.924 108.800 0.041 0.000 3.076 299 G HA2 -0.274 3.689 3.960 0.006 0.000 0.248 299 G HA3 -0.274 3.689 3.960 0.006 0.000 0.248 299 G C 0.590 175.502 174.900 0.019 0.000 1.258 299 G CA 0.629 45.752 45.100 0.037 0.000 0.895 299 G HN 0.486 nan 8.290 nan 0.000 0.618 300 H N -0.654 118.343 119.070 -0.123 0.000 2.284 300 H HA 0.126 4.685 4.556 0.006 0.000 0.304 300 H C 0.578 175.784 175.328 -0.203 0.000 1.069 300 H CA 1.085 56.977 56.048 -0.261 0.000 1.327 300 H CB 0.029 29.425 29.762 -0.610 0.000 1.387 300 H HN 0.273 nan 8.280 nan 0.000 0.498 301 F N 1.154 121.249 119.950 0.242 0.000 2.408 301 F HA 0.150 4.680 4.527 0.006 0.000 0.325 301 F C 0.292 176.147 175.800 0.092 0.000 1.082 301 F CA -1.484 56.605 58.000 0.148 0.000 1.032 301 F CB 0.584 39.651 39.000 0.112 0.000 1.259 301 F HN 0.226 nan 8.300 nan 0.000 0.503 302 D N 0.799 121.374 120.400 0.292 0.000 2.524 302 D HA 0.291 4.934 4.640 0.006 0.000 0.222 302 D C 0.103 176.492 176.300 0.148 0.000 1.142 302 D CA -0.079 54.032 54.000 0.185 0.000 0.973 302 D CB 0.724 41.617 40.800 0.156 0.000 1.025 302 D HN 0.438 nan 8.370 nan 0.000 0.519 303 V N -1.706 118.296 119.914 0.147 0.000 3.899 303 V HA 0.132 4.255 4.120 0.006 0.000 0.397 303 V C 0.822 176.977 176.094 0.101 0.000 1.633 303 V CA -0.367 62.001 62.300 0.113 0.000 1.575 303 V CB -0.148 31.733 31.823 0.095 0.000 1.066 303 V HN 0.218 nan 8.190 nan 0.000 0.504 304 E N 1.529 121.792 120.200 0.105 0.000 2.250 304 E HA 0.348 4.702 4.350 0.006 0.000 0.192 304 E C 0.362 177.003 176.600 0.068 0.000 0.986 304 E CA 0.774 57.219 56.400 0.075 0.000 0.849 304 E CB 0.867 30.611 29.700 0.074 0.000 0.797 304 E HN 0.650 nan 8.360 nan 0.000 0.482 305 I N 2.442 123.077 120.570 0.107 0.000 2.382 305 I HA 0.093 4.267 4.170 0.006 0.000 0.285 305 I C -0.288 175.942 176.117 0.187 0.000 1.007 305 I CA -0.743 60.648 61.300 0.151 0.000 1.142 305 I CB 1.400 39.517 38.000 0.195 0.000 1.289 305 I HN -0.222 nan 8.210 nan 0.000 0.453 306 D N 6.543 127.071 120.400 0.212 0.000 2.540 306 D HA 0.017 4.660 4.640 0.006 0.000 0.237 306 D C 1.148 177.594 176.300 0.244 0.000 1.181 306 D CA 0.141 54.272 54.000 0.218 0.000 1.119 306 D CB 0.648 41.581 40.800 0.222 0.000 1.119 306 D HN 0.317 nan 8.370 nan 0.000 0.498 307 V N 2.831 122.843 119.914 0.164 0.000 2.867 307 V HA -0.231 3.893 4.120 0.006 0.000 0.260 307 V C 2.103 178.222 176.094 0.043 0.000 1.099 307 V CA 1.277 63.630 62.300 0.088 0.000 1.122 307 V CB -0.485 31.403 31.823 0.109 0.000 0.708 307 V HN 0.300 nan 8.190 nan 0.000 0.490 308 K N -0.354 120.100 120.400 0.090 0.000 2.031 308 K HA -0.137 4.186 4.320 0.006 0.000 0.205 308 K C 1.718 178.348 176.600 0.050 0.000 1.049 308 K CA 1.478 57.802 56.287 0.061 0.000 0.939 308 K CB -0.562 31.984 32.500 0.076 0.000 0.717 308 K HN 0.560 nan 8.250 nan 0.000 0.438 309 W N 1.625 122.893 121.300 -0.053 0.000 2.318 309 W HA -0.214 4.449 4.660 0.006 0.000 0.313 309 W C 1.428 177.832 176.519 -0.193 0.000 1.221 309 W CA 1.588 58.891 57.345 -0.070 0.000 1.266 309 W CB -0.276 29.193 29.460 0.015 0.000 1.150 309 W HN -0.025 nan 8.180 nan 0.000 0.496 310 L N 0.696 121.879 121.223 -0.068 0.000 1.956 310 L HA -0.337 4.007 4.340 0.006 0.000 0.216 310 L C 2.137 178.691 176.870 -0.527 0.000 1.073 310 L CA 1.961 56.498 54.840 -0.505 0.000 0.762 310 L CB -1.166 40.369 42.059 -0.873 0.000 0.889 310 L HN 0.027 nan 8.230 nan 0.000 0.433 311 N N 0.135 118.641 118.700 -0.322 0.000 2.585 311 N HA -0.187 4.557 4.740 0.006 0.000 0.188 311 N C 1.275 176.699 175.510 -0.142 0.000 1.102 311 N CA 1.106 54.088 53.050 -0.113 0.000 0.920 311 N CB -0.146 38.347 38.487 0.010 0.000 0.963 311 N HN 0.629 nan 8.380 nan 0.000 0.447 312 E N -0.995 119.054 120.200 -0.251 0.000 2.562 312 E HA 0.127 4.480 4.350 0.006 0.000 0.214 312 E C 0.133 176.487 176.600 -0.410 0.000 0.979 312 E CA -0.095 56.152 56.400 -0.255 0.000 1.002 312 E CB 0.270 29.853 29.700 -0.195 0.000 1.048 312 E HN 0.089 nan 8.360 nan 0.000 0.488 313 N N 0.753 119.079 118.700 -0.624 0.000 2.167 313 N HA 0.193 4.936 4.740 0.006 0.000 0.234 313 N C -0.761 174.399 175.510 -0.582 0.000 1.312 313 N CA 0.095 52.663 53.050 -0.803 0.000 0.861 313 N CB 1.881 39.322 38.487 -1.743 0.000 1.217 313 N HN 0.094 nan 8.380 nan 0.000 0.504 314 A N 0.658 123.255 122.820 -0.371 0.000 2.292 314 A HA 0.426 4.750 4.320 0.006 0.000 0.319 314 A C 1.481 179.016 177.584 -0.082 0.000 1.206 314 A CA -0.418 51.511 52.037 -0.180 0.000 0.835 314 A CB 0.985 19.946 19.000 -0.065 0.000 1.164 314 A HN -0.057 nan 8.150 nan 0.000 0.505 315 V N 1.590 121.475 119.914 -0.048 0.000 2.453 315 V HA -0.146 3.977 4.120 0.006 0.000 0.252 315 V C 1.002 177.094 176.094 -0.003 0.000 1.068 315 V CA 2.437 64.720 62.300 -0.027 0.000 1.070 315 V CB -1.418 30.399 31.823 -0.010 0.000 0.664 315 V HN 1.013 nan 8.190 nan 0.000 0.461 316 E N -0.726 119.492 120.200 0.030 0.000 2.416 316 E HA 0.500 4.854 4.350 0.006 0.000 0.280 316 E C -0.910 175.738 176.600 0.079 0.000 1.055 316 E CA -1.021 55.401 56.400 0.035 0.000 0.825 316 E CB 1.768 31.476 29.700 0.013 0.000 1.312 316 E HN 0.071 nan 8.360 nan 0.000 0.452 317 K N 2.051 122.457 120.400 0.010 0.000 2.601 317 K HA 0.432 4.756 4.320 0.006 0.000 0.249 317 K C -2.070 174.419 176.600 -0.186 0.000 0.966 317 K CA -0.713 55.486 56.287 -0.147 0.000 0.827 317 K CB 2.092 34.537 32.500 -0.091 0.000 1.178 317 K HN 0.371 nan 8.250 nan 0.000 0.437 318 V N 4.798 124.578 119.914 -0.224 0.000 2.407 318 V HA 0.225 4.348 4.120 0.006 0.000 0.291 318 V C -0.138 175.849 176.094 -0.178 0.000 1.018 318 V CA -1.030 61.179 62.300 -0.152 0.000 0.842 318 V CB 1.397 33.166 31.823 -0.091 0.000 0.996 318 V HN 0.832 nan 8.190 nan 0.000 0.426 319 N N 4.402 123.014 118.700 -0.146 0.000 2.431 319 N HA 0.069 4.813 4.740 0.006 0.000 0.265 319 N C 0.587 176.046 175.510 -0.086 0.000 1.184 319 N CA -0.520 52.453 53.050 -0.127 0.000 0.943 319 N CB 1.196 39.627 38.487 -0.094 0.000 1.080 319 N HN 0.476 nan 8.380 nan 0.000 0.477 320 I N 3.563 124.084 120.570 -0.081 0.000 2.202 320 I HA -0.114 4.059 4.170 0.006 0.000 0.242 320 I C 0.943 177.034 176.117 -0.043 0.000 1.091 320 I CA 1.528 62.796 61.300 -0.054 0.000 1.368 320 I CB -0.674 37.298 38.000 -0.046 0.000 1.058 320 I HN 0.745 nan 8.210 nan 0.000 0.410 321 K N -1.590 118.781 120.400 -0.048 0.000 2.672 321 K HA 0.380 4.703 4.320 0.006 0.000 0.295 321 K C -3.018 173.551 176.600 -0.052 0.000 1.042 321 K CA -1.574 54.690 56.287 -0.038 0.000 0.869 321 K CB 0.790 33.274 32.500 -0.027 0.000 1.541 321 K HN -0.408 nan 8.250 nan 0.000 0.396 322 P HA -0.090 nan 4.420 nan 0.000 0.259 322 P C -0.897 176.326 177.300 -0.128 0.000 1.155 322 P CA 0.963 64.022 63.100 -0.068 0.000 0.759 322 P CB 0.187 31.869 31.700 -0.029 0.000 0.753 323 Q N -0.976 118.693 119.800 -0.218 0.000 2.480 323 Q HA -0.158 4.185 4.340 0.006 0.000 0.265 323 Q C -0.745 175.158 176.000 -0.162 0.000 1.072 323 Q CA 0.837 56.457 55.803 -0.305 0.000 1.018 323 Q CB -1.890 26.596 28.738 -0.421 0.000 1.433 323 Q HN 0.250 nan 8.270 nan 0.000 0.513 324 V N 0.397 120.244 119.914 -0.112 0.000 2.569 324 V HA 0.499 4.623 4.120 0.006 0.000 0.301 324 V C -0.419 175.622 176.094 -0.089 0.000 1.044 324 V CA -0.793 61.464 62.300 -0.072 0.000 0.874 324 V CB 2.184 33.975 31.823 -0.053 0.000 1.002 324 V HN 0.080 nan 8.190 nan 0.000 0.424 325 D N 3.326 123.673 120.400 -0.089 0.000 2.780 325 D HA 0.462 5.105 4.640 0.006 0.000 0.242 325 D C -0.657 175.529 176.300 -0.190 0.000 1.135 325 D CA -0.626 53.252 54.000 -0.203 0.000 0.859 325 D CB 3.090 43.696 40.800 -0.324 0.000 1.530 325 D HN 0.396 nan 8.370 nan 0.000 0.493 326 R N 2.434 122.787 120.500 -0.245 0.000 2.337 326 R HA 0.346 4.690 4.340 0.006 0.000 0.319 326 R C -1.197 174.988 176.300 -0.193 0.000 0.954 326 R CA -0.487 55.540 56.100 -0.121 0.000 0.840 326 R CB 0.610 30.876 30.300 -0.055 0.000 1.164 326 R HN 0.348 nan 8.270 nan 0.000 0.472 327 Y N 2.969 123.270 120.300 0.002 0.000 2.419 327 Y HA 0.357 4.911 4.550 0.006 0.000 0.328 327 Y C -0.243 175.663 175.900 0.010 0.000 1.162 327 Y CA -0.971 57.123 58.100 -0.012 0.000 1.174 327 Y CB 1.509 39.944 38.460 -0.041 0.000 1.228 327 Y HN 0.366 nan 8.280 nan 0.000 0.473 328 L N 4.096 125.422 121.223 0.172 0.000 2.295 328 L HA 0.448 4.791 4.340 0.006 0.000 0.281 328 L C -1.148 175.775 176.870 0.088 0.000 1.018 328 L CA -0.386 54.520 54.840 0.110 0.000 0.841 328 L CB 0.019 42.117 42.059 0.065 0.000 1.218 328 L HN 0.553 nan 8.230 nan 0.000 0.424 329 L N 4.215 125.496 121.223 0.097 0.000 2.464 329 L HA 0.248 4.591 4.340 0.006 0.000 0.264 329 L C 1.043 177.929 176.870 0.027 0.000 1.199 329 L CA -0.369 54.510 54.840 0.064 0.000 0.818 329 L CB 0.480 42.608 42.059 0.117 0.000 1.102 329 L HN 0.585 nan 8.230 nan 0.000 0.473 330 K N 2.263 122.664 120.400 0.001 0.000 3.277 330 K HA -0.026 4.297 4.320 0.006 0.000 0.291 330 K C 0.099 176.690 176.600 -0.014 0.000 0.994 330 K CA 0.142 56.422 56.287 -0.011 0.000 1.147 330 K CB -0.404 32.079 32.500 -0.028 0.000 1.185 330 K HN 0.537 nan 8.250 nan 0.000 0.422 331 N N -2.002 116.679 118.700 -0.032 0.000 1.986 331 N HA 0.018 4.762 4.740 0.006 0.000 0.227 331 N C 0.857 176.302 175.510 -0.108 0.000 1.387 331 N CA 0.556 53.549 53.050 -0.094 0.000 0.810 331 N CB 0.847 39.230 38.487 -0.173 0.000 1.140 331 N HN 0.189 nan 8.380 nan 0.000 0.504 332 G N 0.196 108.989 108.800 -0.013 0.000 2.604 332 G HA2 -0.238 3.726 3.960 0.006 0.000 0.205 332 G HA3 -0.238 3.726 3.960 0.006 0.000 0.205 332 G C -0.233 174.785 174.900 0.196 0.000 1.186 332 G CA -0.067 45.083 45.100 0.083 0.000 0.753 332 G HN 0.583 nan 8.290 nan 0.000 0.526 333 H N 1.571 120.684 119.070 0.072 0.000 2.929 333 H HA 0.485 5.044 4.556 0.006 0.000 0.358 333 H C 0.711 176.096 175.328 0.095 0.000 1.111 333 H CA -0.069 56.030 56.048 0.085 0.000 1.409 333 H CB 0.446 30.268 29.762 0.100 0.000 1.373 333 H HN 0.284 nan 8.280 nan 0.000 0.610 334 R N 1.223 121.857 120.500 0.224 0.000 2.758 334 R HA 0.466 4.809 4.340 0.006 0.000 0.265 334 R C -0.520 175.895 176.300 0.192 0.000 1.016 334 R CA -0.704 55.501 56.100 0.175 0.000 1.040 334 R CB 1.203 31.573 30.300 0.118 0.000 1.152 334 R HN 0.544 nan 8.270 nan 0.000 0.503 335 I N 2.950 123.645 120.570 0.208 0.000 2.649 335 I HA 0.229 4.403 4.170 0.006 0.000 0.275 335 I C -0.558 175.701 176.117 0.237 0.000 1.153 335 I CA -0.547 60.887 61.300 0.224 0.000 1.069 335 I CB 1.011 39.132 38.000 0.202 0.000 1.227 335 I HN 0.522 nan 8.210 nan 0.000 0.505 336 I N 5.333 126.004 120.570 0.168 0.000 2.769 336 I HA -0.076 4.098 4.170 0.006 0.000 0.285 336 I C 0.261 176.473 176.117 0.159 0.000 1.173 336 I CA 0.868 62.242 61.300 0.124 0.000 1.389 336 I CB 0.178 38.227 38.000 0.081 0.000 1.404 336 I HN 0.344 nan 8.210 nan 0.000 0.544 337 L N 8.103 129.428 121.223 0.169 0.000 2.295 337 L HA 0.523 4.866 4.340 0.006 0.000 0.285 337 L C -0.750 176.182 176.870 0.104 0.000 1.035 337 L CA -0.715 54.238 54.840 0.187 0.000 0.806 337 L CB 1.171 43.416 42.059 0.310 0.000 1.214 337 L HN 0.495 nan 8.230 nan 0.000 0.426 338 L N 5.563 126.844 121.223 0.096 0.000 2.296 338 L HA 0.441 4.785 4.340 0.006 0.000 0.286 338 L C 1.045 177.934 176.870 0.032 0.000 1.023 338 L CA -0.427 54.439 54.840 0.044 0.000 0.812 338 L CB 1.497 43.584 42.059 0.047 0.000 1.223 338 L HN 0.906 nan 8.230 nan 0.000 0.421 339 A N 2.577 125.365 122.820 -0.053 0.000 2.832 339 A HA -0.237 4.086 4.320 0.006 0.000 0.280 339 A C 0.855 178.454 177.584 0.026 0.000 1.464 339 A CA 1.174 53.139 52.037 -0.121 0.000 0.804 339 A CB -1.976 17.018 19.000 -0.010 0.000 1.020 339 A HN 1.010 nan 8.150 nan 0.000 0.563 340 E N -3.702 116.529 120.200 0.051 0.000 2.539 340 E HA -0.250 4.104 4.350 0.006 0.000 0.253 340 E C 1.344 178.049 176.600 0.175 0.000 1.145 340 E CA 1.168 57.654 56.400 0.144 0.000 0.738 340 E CB -2.193 27.624 29.700 0.196 0.000 1.308 340 E HN 2.566 nan 8.360 nan 0.000 0.409 341 G N -0.059 108.836 108.800 0.159 0.000 2.217 341 G HA2 -0.354 3.609 3.960 0.006 0.000 0.246 341 G HA3 -0.354 3.609 3.960 0.006 0.000 0.246 341 G C 0.421 175.417 174.900 0.160 0.000 0.990 341 G CA 0.393 45.590 45.100 0.161 0.000 0.627 341 G HN 0.354 nan 8.290 nan 0.000 0.522 342 R N -0.427 120.185 120.500 0.187 0.000 2.541 342 R HA 0.658 5.002 4.340 0.006 0.000 0.263 342 R C 0.329 176.715 176.300 0.143 0.000 1.112 342 R CA -1.126 55.085 56.100 0.186 0.000 1.170 342 R CB 0.407 30.862 30.300 0.258 0.000 1.167 342 R HN 0.090 nan 8.270 nan 0.000 0.582 343 L N 1.513 122.797 121.223 0.103 0.000 2.822 343 L HA -0.157 4.186 4.340 0.006 0.000 0.288 343 L C 1.272 178.182 176.870 0.066 0.000 1.182 343 L CA 0.754 55.624 54.840 0.049 0.000 0.936 343 L CB 0.318 42.366 42.059 -0.019 0.000 1.269 343 L HN 0.589 nan 8.230 nan 0.000 0.476 344 V N 5.183 125.131 119.914 0.056 0.000 2.446 344 V HA -0.179 3.945 4.120 0.006 0.000 0.244 344 V C 1.954 178.073 176.094 0.042 0.000 1.039 344 V CA 1.826 64.157 62.300 0.052 0.000 1.045 344 V CB -0.273 31.584 31.823 0.056 0.000 0.681 344 V HN 1.107 nan 8.190 nan 0.000 0.459 345 N N -0.140 118.584 118.700 0.041 0.000 2.188 345 N HA -0.158 4.585 4.740 0.006 0.000 0.184 345 N C 1.751 177.278 175.510 0.028 0.000 1.018 345 N CA 1.407 54.486 53.050 0.049 0.000 0.858 345 N CB -0.317 38.221 38.487 0.085 0.000 0.989 345 N HN 0.480 nan 8.380 nan 0.000 0.426 346 L N -0.293 120.918 121.223 -0.020 0.000 2.592 346 L HA 0.272 4.615 4.340 0.006 0.000 0.227 346 L C 1.953 178.841 176.870 0.031 0.000 1.127 346 L CA 0.117 54.922 54.840 -0.059 0.000 0.884 346 L CB 0.449 42.340 42.059 -0.280 0.000 1.065 346 L HN 0.406 nan 8.230 nan 0.000 0.457 347 G N -2.559 106.279 108.800 0.063 0.000 2.728 347 G HA2 -0.040 3.923 3.960 0.006 0.000 0.203 347 G HA3 -0.040 3.923 3.960 0.006 0.000 0.203 347 G C 1.145 176.070 174.900 0.041 0.000 1.073 347 G CA 0.307 45.472 45.100 0.109 0.000 0.778 347 G HN 0.320 nan 8.290 nan 0.000 0.553 348 C N 0.246 119.561 119.300 0.026 0.000 2.935 348 C HA 0.718 5.182 4.460 0.006 0.000 0.308 348 C C 1.894 176.902 174.990 0.029 0.000 1.263 348 C CA 0.442 59.465 59.018 0.009 0.000 1.738 348 C CB 0.003 27.745 27.740 0.003 0.000 2.237 348 C HN 0.540 nan 8.230 nan 0.000 0.600 349 A N 0.010 122.855 122.820 0.042 0.000 3.934 349 A HA 0.734 5.058 4.320 0.006 0.000 0.163 349 A C 0.574 178.195 177.584 0.063 0.000 1.103 349 A CA 0.021 52.089 52.037 0.053 0.000 1.170 349 A CB 0.206 19.239 19.000 0.055 0.000 1.564 349 A HN 0.139 nan 8.150 nan 0.000 0.705 350 M N -0.384 119.257 119.600 0.068 0.000 2.327 350 M HA 0.313 4.796 4.480 0.006 0.000 0.365 350 M C 0.676 177.013 176.300 0.061 0.000 0.992 350 M CA 0.949 56.293 55.300 0.074 0.000 0.985 350 M CB 0.077 32.732 32.600 0.091 0.000 1.673 350 M HN 1.382 nan 8.290 nan 0.000 0.586 351 G N 0.948 109.784 108.800 0.061 0.000 2.587 351 G HA2 -0.154 3.809 3.960 0.006 0.000 0.212 351 G HA3 -0.154 3.809 3.960 0.006 0.000 0.212 351 G C -0.752 174.269 174.900 0.202 0.000 1.327 351 G CA -0.767 44.377 45.100 0.073 0.000 0.898 351 G HN 0.567 nan 8.290 nan 0.000 0.551 352 H N 1.134 120.198 119.070 -0.011 0.000 2.615 352 H HA 0.381 4.940 4.556 0.006 0.000 0.363 352 H C -1.890 173.442 175.328 0.007 0.000 1.148 352 H CA -0.969 55.081 56.048 0.003 0.000 1.401 352 H CB 0.696 30.452 29.762 -0.011 0.000 1.461 352 H HN 0.335 nan 8.280 nan 0.000 0.588 353 P HA -0.008 nan 4.420 nan 0.000 0.272 353 P C 0.407 177.764 177.300 0.095 0.000 1.223 353 P CA -0.030 63.136 63.100 0.110 0.000 0.784 353 P CB 0.801 32.566 31.700 0.109 0.000 0.923 354 S N 1.112 116.864 115.700 0.086 0.000 2.378 354 S HA -0.246 4.227 4.470 0.006 0.000 0.229 354 S C 1.499 176.154 174.600 0.093 0.000 1.052 354 S CA 1.446 59.685 58.200 0.066 0.000 1.084 354 S CB -1.128 62.126 63.200 0.089 0.000 0.950 354 S HN 0.498 nan 8.310 nan 0.000 0.440 355 F N 1.842 121.795 119.950 0.005 0.000 2.025 355 F HA -0.187 4.344 4.527 0.005 0.000 0.297 355 F C 2.537 178.319 175.800 -0.031 0.000 1.132 355 F CA 1.542 59.551 58.000 0.015 0.000 1.191 355 F CB -1.080 37.936 39.000 0.027 0.000 0.963 355 F HN 0.042 nan 8.300 nan 0.000 0.481 356 V N 0.262 120.204 119.914 0.047 0.000 2.380 356 V HA -0.334 3.790 4.120 0.006 0.000 0.251 356 V C 2.370 178.364 176.094 -0.167 0.000 1.063 356 V CA 2.165 64.436 62.300 -0.049 0.000 1.055 356 V CB -0.383 31.514 31.823 0.123 0.000 0.657 356 V HN 0.431 nan 8.190 nan 0.000 0.455 357 M N 0.310 119.796 119.600 -0.189 0.000 2.279 357 M HA -0.087 4.396 4.480 0.006 0.000 0.264 357 M C 2.448 178.345 176.300 -0.672 0.000 1.062 357 M CA 2.120 57.139 55.300 -0.468 0.000 1.099 357 M CB -1.186 31.130 32.600 -0.474 0.000 1.394 357 M HN 0.625 nan 8.290 nan 0.000 0.426 358 S N -0.697 114.769 115.700 -0.390 0.000 2.402 358 S HA -0.122 4.351 4.470 0.006 0.000 0.229 358 S C 1.805 176.279 174.600 -0.209 0.000 1.021 358 S CA 1.626 59.697 58.200 -0.215 0.000 0.974 358 S CB -0.453 62.729 63.200 -0.031 0.000 0.800 358 S HN 0.548 nan 8.310 nan 0.000 0.484 359 N N 0.724 119.166 118.700 -0.431 0.000 2.289 359 N HA 0.013 4.756 4.740 0.006 0.000 0.184 359 N C 1.677 177.057 175.510 -0.216 0.000 1.016 359 N CA 1.507 54.272 53.050 -0.474 0.000 0.872 359 N CB -0.077 38.046 38.487 -0.607 0.000 0.973 359 N HN 0.473 nan 8.380 nan 0.000 0.433 360 S N -0.583 115.023 115.700 -0.158 0.000 2.404 360 S HA 0.081 4.554 4.470 0.006 0.000 0.223 360 S C 1.208 175.944 174.600 0.226 0.000 1.040 360 S CA 0.308 58.514 58.200 0.010 0.000 0.957 360 S CB -0.129 63.076 63.200 0.008 0.000 0.826 360 S HN 0.238 nan 8.310 nan 0.000 0.491 361 F N 2.637 122.580 119.950 -0.012 0.000 2.293 361 F HA 0.029 4.559 4.527 0.006 0.000 0.300 361 F C 2.636 178.437 175.800 0.003 0.000 1.086 361 F CA 0.248 58.250 58.000 0.003 0.000 1.375 361 F CB -1.899 37.100 39.000 -0.001 0.000 1.045 361 F HN 0.141 nan 8.300 nan 0.000 0.516 362 T N 0.248 114.913 114.554 0.185 0.000 2.622 362 T HA -0.197 4.156 4.350 0.006 0.000 0.266 362 T C 1.949 176.701 174.700 0.087 0.000 1.047 362 T CA 1.560 63.731 62.100 0.119 0.000 1.159 362 T CB -0.389 68.542 68.868 0.105 0.000 0.863 362 T HN 0.284 nan 8.240 nan 0.000 0.422 363 N N 0.578 119.319 118.700 0.069 0.000 2.137 363 N HA -0.166 4.578 4.740 0.006 0.000 0.190 363 N C 2.088 177.631 175.510 0.055 0.000 1.017 363 N CA 1.137 54.218 53.050 0.052 0.000 0.859 363 N CB -0.180 38.334 38.487 0.046 0.000 1.002 363 N HN 0.318 nan 8.380 nan 0.000 0.428 364 Q N 1.001 120.853 119.800 0.087 0.000 2.079 364 Q HA -0.033 4.311 4.340 0.006 0.000 0.200 364 Q C 2.000 178.005 176.000 0.008 0.000 0.974 364 Q CA 1.019 56.852 55.803 0.050 0.000 0.840 364 Q CB -0.019 28.754 28.738 0.058 0.000 0.898 364 Q HN 0.130 nan 8.270 nan 0.000 0.430 365 V N 0.052 119.978 119.914 0.021 0.000 2.453 365 V HA -0.224 3.899 4.120 0.006 0.000 0.247 365 V C 2.152 178.227 176.094 -0.031 0.000 1.048 365 V CA 1.705 64.001 62.300 -0.006 0.000 1.049 365 V CB -0.556 31.280 31.823 0.021 0.000 0.672 365 V HN 0.408 nan 8.190 nan 0.000 0.457 366 M N 0.169 119.761 119.600 -0.014 0.000 2.132 366 M HA -0.102 4.381 4.480 0.006 0.000 0.263 366 M C 2.450 178.709 176.300 -0.069 0.000 1.065 366 M CA 2.044 57.321 55.300 -0.038 0.000 1.122 366 M CB -0.597 32.004 32.600 0.001 0.000 1.365 366 M HN 0.390 nan 8.290 nan 0.000 0.411 367 A N 0.045 122.833 122.820 -0.055 0.000 1.877 367 A HA -0.178 4.146 4.320 0.006 0.000 0.216 367 A C 2.123 179.631 177.584 -0.127 0.000 1.186 367 A CA 1.328 53.306 52.037 -0.097 0.000 0.620 367 A CB -0.645 18.314 19.000 -0.067 0.000 0.822 367 A HN 0.444 nan 8.150 nan 0.000 0.443 368 Q N -0.416 119.332 119.800 -0.087 0.000 2.181 368 Q HA -0.106 4.238 4.340 0.006 0.000 0.205 368 Q C 2.092 178.060 176.000 -0.053 0.000 0.980 368 Q CA 1.209 56.967 55.803 -0.076 0.000 0.862 368 Q CB -0.367 28.327 28.738 -0.073 0.000 0.905 368 Q HN 0.765 nan 8.270 nan 0.000 0.429 369 I N 0.625 121.142 120.570 -0.089 0.000 2.439 369 I HA -0.191 3.983 4.170 0.006 0.000 0.251 369 I C 2.051 178.070 176.117 -0.163 0.000 1.139 369 I CA 0.784 62.022 61.300 -0.104 0.000 1.438 369 I CB -0.070 37.808 38.000 -0.203 0.000 1.085 369 I HN 0.180 nan 8.210 nan 0.000 0.427 370 E N 0.564 120.636 120.200 -0.213 0.000 2.046 370 E HA -0.138 4.215 4.350 0.006 0.000 0.190 370 E C 2.322 178.800 176.600 -0.203 0.000 0.982 370 E CA 0.891 57.123 56.400 -0.281 0.000 0.800 370 E CB -0.122 29.474 29.700 -0.174 0.000 0.756 370 E HN 0.306 nan 8.360 nan 0.000 0.449 371 L N 0.310 121.373 121.223 -0.267 0.000 1.994 371 L HA -0.172 4.172 4.340 0.006 0.000 0.208 371 L C 2.246 179.157 176.870 0.068 0.000 1.071 371 L CA 1.515 56.250 54.840 -0.175 0.000 0.745 371 L CB -1.265 40.694 42.059 -0.166 0.000 0.892 371 L HN 0.430 nan 8.230 nan 0.000 0.431 372 W N 0.309 121.543 121.300 -0.111 0.000 2.595 372 W HA -0.133 4.530 4.660 0.006 0.000 0.257 372 W C 1.288 177.796 176.519 -0.018 0.000 1.267 372 W CA 1.343 58.651 57.345 -0.063 0.000 1.300 372 W CB 0.303 29.716 29.460 -0.078 0.000 1.120 372 W HN 0.182 nan 8.180 nan 0.000 0.618 373 T N -1.434 113.126 114.554 0.010 0.000 2.978 373 T HA 0.028 4.381 4.350 0.006 0.000 0.248 373 T C -0.257 174.660 174.700 0.362 0.000 1.018 373 T CA 0.517 62.642 62.100 0.040 0.000 1.026 373 T CB -0.029 68.890 68.868 0.086 0.000 1.032 373 T HN -0.052 nan 8.240 nan 0.000 0.485 374 H N 0.772 119.863 119.070 0.035 0.000 2.534 374 H HA 0.317 4.876 4.556 0.006 0.000 0.250 374 H C -1.931 173.459 175.328 0.102 0.000 1.256 374 H CA -3.204 52.875 56.048 0.052 0.000 1.000 374 H CB -0.166 29.646 29.762 0.084 0.000 1.801 374 H HN 0.144 nan 8.280 nan 0.000 0.569 375 P HA -0.211 nan 4.420 nan 0.000 0.219 375 P C 0.750 178.108 177.300 0.097 0.000 1.151 375 P CA 1.418 64.589 63.100 0.119 0.000 0.850 375 P CB 0.552 32.257 31.700 0.008 0.000 0.784 376 D N -1.011 119.414 120.400 0.041 0.000 2.224 376 D HA -0.071 4.572 4.640 0.006 0.000 0.205 376 D C 1.984 178.238 176.300 -0.077 0.000 0.965 376 D CA 0.791 54.781 54.000 -0.017 0.000 0.852 376 D CB -0.219 40.556 40.800 -0.043 0.000 0.947 376 D HN 0.106 nan 8.370 nan 0.000 0.494 377 K N -0.373 119.958 120.400 -0.116 0.000 2.365 377 K HA -0.038 4.286 4.320 0.006 0.000 0.199 377 K C -0.381 175.740 176.600 -0.798 0.000 1.045 377 K CA 0.597 56.623 56.287 -0.435 0.000 0.962 377 K CB 0.273 32.465 32.500 -0.514 0.000 0.759 377 K HN 0.289 nan 8.250 nan 0.000 0.469 378 Y N 1.244 121.455 120.300 -0.148 0.000 2.646 378 Y HA 0.260 4.813 4.550 0.006 0.000 0.334 378 Y C -2.309 173.607 175.900 0.026 0.000 1.004 378 Y CA -2.755 55.194 58.100 -0.252 0.000 1.301 378 Y CB 1.067 39.473 38.460 -0.090 0.000 1.093 378 Y HN 0.006 nan 8.280 nan 0.000 0.530 379 P HA 0.116 nan 4.420 nan 0.000 0.276 379 P C -0.036 177.453 177.300 0.314 0.000 1.244 379 P CA -0.336 62.890 63.100 0.211 0.000 0.801 379 P CB 1.593 33.376 31.700 0.139 0.000 1.006 380 V N 1.484 121.496 119.914 0.165 0.000 2.644 380 V HA 0.300 4.424 4.120 0.006 0.000 0.303 380 V C 1.292 177.406 176.094 0.033 0.000 1.058 380 V CA 2.100 64.457 62.300 0.095 0.000 1.228 380 V CB -1.033 30.826 31.823 0.059 0.000 0.861 380 V HN 1.125 nan 8.190 nan 0.000 0.484 381 G N 3.518 112.257 108.800 -0.101 0.000 2.345 381 G HA2 0.347 4.310 3.960 0.006 0.000 0.285 381 G HA3 0.347 4.310 3.960 0.006 0.000 0.285 381 G C -1.211 173.402 174.900 -0.478 0.000 1.297 381 G CA -0.045 44.900 45.100 -0.258 0.000 0.875 381 G HN 1.343 nan 8.290 nan 0.000 0.506 382 V N 0.987 120.588 119.914 -0.523 0.000 2.325 382 V HA 0.730 4.854 4.120 0.006 0.000 0.280 382 V C -0.538 175.270 176.094 -0.476 0.000 1.016 382 V CA -0.605 61.383 62.300 -0.519 0.000 0.818 382 V CB -0.076 31.368 31.823 -0.631 0.000 1.019 382 V HN 0.838 nan 8.190 nan 0.000 0.434 383 H N 5.422 124.465 119.070 -0.045 0.000 2.483 383 H HA 0.603 5.163 4.556 0.006 0.000 0.338 383 H C -0.364 174.975 175.328 0.019 0.000 1.152 383 H CA -0.435 55.639 56.048 0.043 0.000 1.264 383 H CB 1.016 30.937 29.762 0.266 0.000 1.510 383 H HN 0.589 nan 8.280 nan 0.000 0.530 384 F N 0.539 120.652 119.950 0.272 0.000 2.299 384 F HA 0.171 4.702 4.527 0.006 0.000 0.293 384 F C 0.298 176.218 175.800 0.199 0.000 1.252 384 F CA -0.489 57.627 58.000 0.192 0.000 1.160 384 F CB 0.400 39.501 39.000 0.167 0.000 1.405 384 F HN 0.313 nan 8.300 nan 0.000 0.517 385 L N 3.215 124.673 121.223 0.392 0.000 2.317 385 L HA 0.512 4.855 4.340 0.006 0.000 0.281 385 L C -2.257 174.729 176.870 0.194 0.000 1.024 385 L CA -1.895 53.093 54.840 0.247 0.000 0.810 385 L CB 0.976 43.129 42.059 0.157 0.000 1.240 385 L HN 0.256 nan 8.230 nan 0.000 0.427 386 P HA -0.108 nan 4.420 nan 0.000 0.253 386 P C 0.169 177.507 177.300 0.063 0.000 1.159 386 P CA 0.402 63.566 63.100 0.106 0.000 0.779 386 P CB 0.370 32.126 31.700 0.093 0.000 0.745 387 K N 4.693 125.119 120.400 0.042 0.000 2.127 387 K HA -0.276 4.047 4.320 0.006 0.000 0.212 387 K C 1.872 178.469 176.600 -0.005 0.000 1.050 387 K CA 1.571 57.864 56.287 0.010 0.000 0.929 387 K CB -0.071 32.431 32.500 0.002 0.000 0.715 387 K HN 0.154 nan 8.250 nan 0.000 0.457 388 K N 0.606 121.003 120.400 -0.005 0.000 2.059 388 K HA -0.177 4.146 4.320 0.006 0.000 0.212 388 K C 2.086 178.683 176.600 -0.006 0.000 1.050 388 K CA 1.809 58.085 56.287 -0.019 0.000 0.927 388 K CB -0.316 32.178 32.500 -0.010 0.000 0.714 388 K HN 0.312 nan 8.250 nan 0.000 0.447 389 L N 0.511 121.743 121.223 0.016 0.000 2.201 389 L HA -0.178 4.165 4.340 0.006 0.000 0.212 389 L C 2.275 179.149 176.870 0.006 0.000 1.105 389 L CA 0.793 55.647 54.840 0.022 0.000 0.775 389 L CB -0.401 41.682 42.059 0.040 0.000 0.913 389 L HN 0.197 nan 8.230 nan 0.000 0.440 390 D N 0.579 120.977 120.400 -0.003 0.000 2.081 390 D HA -0.196 4.448 4.640 0.006 0.000 0.194 390 D C 1.926 178.189 176.300 -0.061 0.000 0.986 390 D CA 1.329 55.310 54.000 -0.033 0.000 0.837 390 D CB 0.022 40.801 40.800 -0.034 0.000 0.985 390 D HN 0.327 nan 8.370 nan 0.000 0.448 391 E N 0.602 120.769 120.200 -0.055 0.000 2.339 391 E HA -0.196 4.157 4.350 0.006 0.000 0.201 391 E C 1.893 178.470 176.600 -0.039 0.000 1.015 391 E CA 0.916 57.282 56.400 -0.055 0.000 0.841 391 E CB -0.183 29.486 29.700 -0.052 0.000 0.754 391 E HN 0.268 nan 8.360 nan 0.000 0.508 392 A N 1.460 124.265 122.820 -0.026 0.000 1.929 392 A HA -0.043 4.280 4.320 0.006 0.000 0.216 392 A C 2.576 180.163 177.584 0.005 0.000 1.176 392 A CA 0.840 52.874 52.037 -0.005 0.000 0.628 392 A CB -0.423 18.584 19.000 0.011 0.000 0.816 392 A HN 0.141 nan 8.150 nan 0.000 0.444 393 V N 0.075 119.981 119.914 -0.013 0.000 2.295 393 V HA -0.245 3.879 4.120 0.006 0.000 0.246 393 V C 3.028 179.154 176.094 0.053 0.000 1.049 393 V CA 1.934 64.239 62.300 0.010 0.000 1.024 393 V CB -1.409 30.359 31.823 -0.092 0.000 0.648 393 V HN 0.579 nan 8.190 nan 0.000 0.447 394 A N -0.423 122.348 122.820 -0.082 0.000 1.877 394 A HA -0.234 4.090 4.320 0.006 0.000 0.216 394 A C 2.299 179.920 177.584 0.062 0.000 1.186 394 A CA 1.767 53.756 52.037 -0.080 0.000 0.620 394 A CB -0.572 18.357 19.000 -0.118 0.000 0.822 394 A HN 0.456 nan 8.150 nan 0.000 0.443 395 E N 0.268 120.492 120.200 0.039 0.000 2.160 395 E HA -0.167 4.187 4.350 0.006 0.000 0.195 395 E C 2.033 178.649 176.600 0.027 0.000 0.991 395 E CA 1.227 57.651 56.400 0.040 0.000 0.810 395 E CB -0.357 29.355 29.700 0.020 0.000 0.742 395 E HN 0.508 nan 8.360 nan 0.000 0.466 396 A N -0.519 122.307 122.820 0.008 0.000 2.168 396 A HA -0.108 4.215 4.320 0.006 0.000 0.215 396 A C 1.125 178.530 177.584 -0.298 0.000 1.152 396 A CA 1.010 52.965 52.037 -0.137 0.000 0.716 396 A CB -0.434 18.446 19.000 -0.199 0.000 0.794 396 A HN 0.237 nan 8.150 nan 0.000 0.465 397 H N -2.153 116.912 119.070 -0.008 0.000 2.755 397 H HA 0.277 4.836 4.556 0.006 0.000 0.273 397 H C 1.168 176.598 175.328 0.170 0.000 1.055 397 H CA -0.169 55.920 56.048 0.069 0.000 1.191 397 H CB 0.377 30.088 29.762 -0.086 0.000 1.536 397 H HN 0.280 nan 8.280 nan 0.000 0.529 398 L N 0.197 121.528 121.223 0.179 0.000 2.201 398 L HA 0.049 4.392 4.340 0.006 0.000 0.212 398 L C 2.417 179.350 176.870 0.104 0.000 1.105 398 L CA 1.498 56.425 54.840 0.145 0.000 0.775 398 L CB -0.840 41.280 42.059 0.101 0.000 0.913 398 L HN 0.428 nan 8.230 nan 0.000 0.440 399 G N -0.987 107.859 108.800 0.077 0.000 2.394 399 G HA2 -0.294 3.670 3.960 0.006 0.000 0.215 399 G HA3 -0.294 3.670 3.960 0.006 0.000 0.215 399 G C 1.714 176.645 174.900 0.052 0.000 1.165 399 G CA 0.701 45.830 45.100 0.047 0.000 0.784 399 G HN 0.345 nan 8.290 nan 0.000 0.535 400 K N 0.133 120.587 120.400 0.090 0.000 2.362 400 K HA 0.153 4.476 4.320 0.006 0.000 0.200 400 K C 1.798 178.402 176.600 0.006 0.000 1.046 400 K CA 0.654 56.986 56.287 0.074 0.000 0.952 400 K CB -0.214 32.398 32.500 0.186 0.000 0.753 400 K HN 0.350 nan 8.250 nan 0.000 0.466 401 L N -0.257 120.990 121.223 0.039 0.000 2.693 401 L HA 0.179 4.522 4.340 0.006 0.000 0.235 401 L C 0.361 177.233 176.870 0.002 0.000 1.127 401 L CA -0.276 54.555 54.840 -0.016 0.000 0.914 401 L CB -0.112 41.963 42.059 0.028 0.000 1.193 401 L HN 0.262 nan 8.230 nan 0.000 0.502 402 N N 0.650 119.360 118.700 0.017 0.000 2.753 402 N HA -0.166 4.578 4.740 0.006 0.000 0.251 402 N C -0.047 175.478 175.510 0.025 0.000 1.097 402 N CA 0.356 53.415 53.050 0.015 0.000 0.786 402 N CB -0.905 37.581 38.487 -0.001 0.000 1.137 402 N HN 0.058 nan 8.380 nan 0.000 0.566 403 V N 1.639 121.579 119.914 0.043 0.000 2.493 403 V HA -0.030 4.093 4.120 0.006 0.000 0.292 403 V C 0.991 177.113 176.094 0.045 0.000 1.016 403 V CA 0.648 62.978 62.300 0.051 0.000 1.097 403 V CB 0.701 32.570 31.823 0.077 0.000 0.947 403 V HN 0.037 nan 8.190 nan 0.000 0.479 404 K N 5.602 126.025 120.400 0.038 0.000 2.357 404 K HA 0.351 4.675 4.320 0.006 0.000 0.251 404 K C -0.644 175.979 176.600 0.038 0.000 1.069 404 K CA -0.811 55.496 56.287 0.033 0.000 0.994 404 K CB 0.954 33.468 32.500 0.024 0.000 1.411 404 K HN 0.357 nan 8.250 nan 0.000 0.450 405 L N 1.633 122.883 121.223 0.046 0.000 2.483 405 L HA 0.040 4.383 4.340 0.006 0.000 0.275 405 L C 0.929 177.822 176.870 0.040 0.000 1.220 405 L CA 0.931 55.802 54.840 0.052 0.000 0.833 405 L CB 0.636 42.734 42.059 0.065 0.000 1.102 405 L HN 0.488 nan 8.230 nan 0.000 0.490 406 T N 3.270 117.845 114.554 0.034 0.000 2.847 406 T HA 0.311 4.665 4.350 0.006 0.000 0.279 406 T C -0.221 174.495 174.700 0.025 0.000 0.984 406 T CA -0.569 61.543 62.100 0.021 0.000 0.988 406 T CB 0.627 69.499 68.868 0.007 0.000 1.040 406 T HN 0.440 nan 8.240 nan 0.000 0.528 407 K N 2.412 122.822 120.400 0.018 0.000 2.507 407 K HA 0.370 4.693 4.320 0.006 0.000 0.252 407 K C -0.982 175.624 176.600 0.010 0.000 0.943 407 K CA -0.748 55.554 56.287 0.026 0.000 0.808 407 K CB 0.925 33.444 32.500 0.032 0.000 1.142 407 K HN 0.243 nan 8.250 nan 0.000 0.426 408 L N 2.796 124.021 121.223 0.003 0.000 2.482 408 L HA 0.123 4.466 4.340 0.006 0.000 0.273 408 L C 0.957 177.834 176.870 0.012 0.000 1.228 408 L CA 0.766 55.600 54.840 -0.012 0.000 0.827 408 L CB 0.801 42.841 42.059 -0.031 0.000 1.099 408 L HN 0.892 nan 8.230 nan 0.000 0.494 409 T N -1.785 112.773 114.554 0.008 0.000 2.922 409 T HA 0.311 4.665 4.350 0.006 0.000 0.281 409 T C 0.834 175.550 174.700 0.025 0.000 1.005 409 T CA -0.637 61.471 62.100 0.014 0.000 0.982 409 T CB 1.066 69.935 68.868 0.003 0.000 1.158 409 T HN 0.497 nan 8.240 nan 0.000 0.566 410 E N 0.040 120.256 120.200 0.026 0.000 2.072 410 E HA -0.089 4.264 4.350 0.006 0.000 0.191 410 E C 1.973 178.597 176.600 0.040 0.000 0.985 410 E CA 0.844 57.265 56.400 0.035 0.000 0.801 410 E CB -0.188 29.529 29.700 0.029 0.000 0.750 410 E HN 0.566 nan 8.360 nan 0.000 0.452 411 K N 0.649 121.066 120.400 0.028 0.000 2.074 411 K HA -0.198 4.126 4.320 0.006 0.000 0.209 411 K C 2.062 178.696 176.600 0.056 0.000 1.048 411 K CA 1.465 57.770 56.287 0.029 0.000 0.926 411 K CB 0.012 32.510 32.500 -0.003 0.000 0.713 411 K HN 0.261 nan 8.250 nan 0.000 0.444 412 Q N -0.665 119.161 119.800 0.042 0.000 2.033 412 Q HA -0.020 4.324 4.340 0.006 0.000 0.196 412 Q C 2.205 178.273 176.000 0.114 0.000 0.970 412 Q CA 1.022 56.870 55.803 0.075 0.000 0.828 412 Q CB -0.217 28.530 28.738 0.015 0.000 0.895 412 Q HN 0.297 nan 8.270 nan 0.000 0.440 413 A N 1.561 124.420 122.820 0.066 0.000 1.903 413 A HA -0.332 3.991 4.320 0.006 0.000 0.219 413 A C 2.052 179.681 177.584 0.076 0.000 1.191 413 A CA 2.030 54.107 52.037 0.066 0.000 0.638 413 A CB -0.720 18.321 19.000 0.068 0.000 0.823 413 A HN 0.379 nan 8.150 nan 0.000 0.451 414 Q N -2.471 117.378 119.800 0.082 0.000 2.084 414 Q HA -0.183 4.161 4.340 0.006 0.000 0.202 414 Q C 2.040 178.094 176.000 0.090 0.000 0.978 414 Q CA 1.717 57.565 55.803 0.075 0.000 0.844 414 Q CB -0.328 28.454 28.738 0.073 0.000 0.898 414 Q HN 0.816 nan 8.270 nan 0.000 0.426 415 Y N 1.157 121.457 120.300 -0.001 0.000 2.049 415 Y HA -0.273 4.278 4.550 0.001 0.000 0.277 415 Y C 1.877 177.774 175.900 -0.005 0.000 1.143 415 Y CA 1.617 59.714 58.100 -0.004 0.000 1.115 415 Y CB -0.372 38.081 38.460 -0.012 0.000 0.975 415 Y HN 0.027 nan 8.280 nan 0.000 0.487 416 L N -1.311 119.924 121.223 0.020 0.000 2.046 416 L HA -0.093 4.251 4.340 0.006 0.000 0.208 416 L C 2.053 178.885 176.870 -0.064 0.000 1.077 416 L CA 1.581 56.381 54.840 -0.067 0.000 0.747 416 L CB -0.794 41.260 42.059 -0.008 0.000 0.896 416 L HN 0.658 nan 8.230 nan 0.000 0.432 417 G N -1.019 107.776 108.800 -0.009 0.000 2.201 417 G HA2 -0.211 3.752 3.960 0.006 0.000 0.212 417 G HA3 -0.211 3.752 3.960 0.006 0.000 0.212 417 G C 0.375 175.305 174.900 0.050 0.000 0.994 417 G CA 0.239 45.343 45.100 0.006 0.000 0.644 417 G HN 0.245 nan 8.290 nan 0.000 0.508 418 M N -0.273 119.381 119.600 0.089 0.000 2.513 418 M HA 0.673 5.157 4.480 0.006 0.000 0.291 418 M C -2.755 173.657 176.300 0.187 0.000 1.190 418 M CA -2.157 53.250 55.300 0.179 0.000 0.960 418 M CB 0.199 33.023 32.600 0.373 0.000 1.517 418 M HN -0.089 nan 8.290 nan 0.000 0.499 419 P HA 0.183 nan 4.420 nan 0.000 0.276 419 P C 0.676 178.118 177.300 0.236 0.000 1.235 419 P CA -0.274 62.926 63.100 0.167 0.000 0.772 419 P CB 0.373 32.129 31.700 0.092 0.000 0.871 420 I N 1.964 122.622 120.570 0.147 0.000 2.335 420 I HA -0.281 3.892 4.170 0.006 0.000 0.251 420 I C 0.774 176.990 176.117 0.165 0.000 1.129 420 I CA 2.053 63.432 61.300 0.132 0.000 1.402 420 I CB -0.305 37.741 38.000 0.077 0.000 1.069 420 I HN 0.159 nan 8.210 nan 0.000 0.424 421 N N 0.400 119.177 118.700 0.128 0.000 2.250 421 N HA 0.249 4.992 4.740 0.006 0.000 0.190 421 N C 0.747 176.290 175.510 0.055 0.000 1.116 421 N CA 0.448 53.554 53.050 0.093 0.000 0.881 421 N CB 0.626 39.144 38.487 0.051 0.000 1.006 421 N HN 0.509 nan 8.380 nan 0.000 0.491 422 G N 0.727 109.562 108.800 0.058 0.000 2.547 422 G HA2 0.413 4.376 3.960 0.006 0.000 0.291 422 G HA3 0.413 4.376 3.960 0.006 0.000 0.291 422 G C -2.577 172.119 174.900 -0.340 0.000 1.211 422 G CA -0.954 44.108 45.100 -0.063 0.000 0.950 422 G HN -0.097 nan 8.290 nan 0.000 0.504 423 P HA 0.355 nan 4.420 nan 0.000 0.274 423 P C -0.492 176.352 177.300 -0.760 0.000 1.256 423 P CA -0.181 62.421 63.100 -0.830 0.000 0.795 423 P CB 0.435 31.904 31.700 -0.385 0.000 1.038 424 F N -3.693 116.238 119.950 -0.031 0.000 3.146 424 F HA 0.343 4.874 4.527 0.007 0.000 0.395 424 F C 0.377 176.130 175.800 -0.078 0.000 1.103 424 F CA -0.689 57.284 58.000 -0.045 0.000 0.950 424 F CB -0.381 38.599 39.000 -0.034 0.000 1.495 424 F HN -0.031 nan 8.300 nan 0.000 0.521 425 K N 5.154 125.570 120.400 0.027 0.000 2.245 425 K HA 0.294 4.618 4.320 0.006 0.000 0.281 425 K C -2.476 174.100 176.600 -0.039 0.000 1.079 425 K CA -2.277 54.001 56.287 -0.015 0.000 1.000 425 K CB -0.247 32.240 32.500 -0.022 0.000 1.038 425 K HN 0.039 nan 8.250 nan 0.000 0.430 426 P HA 0.085 nan 4.420 nan 0.000 0.270 426 P C -0.452 176.811 177.300 -0.062 0.000 1.223 426 P CA -0.210 62.805 63.100 -0.142 0.000 0.785 426 P CB 0.638 32.167 31.700 -0.285 0.000 0.923 427 D N -1.625 118.733 120.400 -0.070 0.000 2.349 427 D HA -0.057 4.587 4.640 0.006 0.000 0.224 427 D C 1.087 177.539 176.300 0.254 0.000 1.029 427 D CA 0.840 54.904 54.000 0.107 0.000 0.879 427 D CB -0.438 40.443 40.800 0.135 0.000 0.906 427 D HN 0.602 nan 8.370 nan 0.000 0.528 428 H N -1.251 117.866 119.070 0.078 0.000 2.431 428 H HA 0.032 4.592 4.556 0.006 0.000 0.295 428 H C 0.265 175.623 175.328 0.049 0.000 1.038 428 H CA -0.433 55.645 56.048 0.050 0.000 1.360 428 H CB -0.055 29.727 29.762 0.033 0.000 1.433 428 H HN 0.068 nan 8.280 nan 0.000 0.536 429 Y N 2.010 122.310 120.300 -0.001 0.000 3.073 429 Y HA -0.244 4.309 4.550 0.005 0.000 0.344 429 Y C 1.528 177.364 175.900 -0.107 0.000 1.277 429 Y CA 0.903 58.897 58.100 -0.176 0.000 1.534 429 Y CB 0.333 38.561 38.460 -0.387 0.000 1.273 429 Y HN 0.060 nan 8.280 nan 0.000 0.633 430 R N 1.698 122.087 120.500 -0.185 0.000 2.513 430 R HA 0.133 4.477 4.340 0.006 0.000 0.245 430 R C -0.801 175.609 176.300 0.183 0.000 0.908 430 R CA -0.135 55.984 56.100 0.032 0.000 1.023 430 R CB 0.264 30.548 30.300 -0.027 0.000 1.338 430 R HN 0.819 nan 8.270 nan 0.000 0.575 431 Y N 0.000 120.342 120.300 0.070 0.000 2.660 431 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 431 Y CA 0.000 58.165 58.100 0.109 0.000 1.940 431 Y CB 0.000 38.572 38.460 0.188 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758