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 1k0u_1_B 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 EIDPINALQA 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 0.000 176.308 176.300 0.013 0.000 2.045 2 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 2 D CB 0.000 40.731 40.800 -0.115 0.000 0.688 3 K N 0.111 120.529 120.400 0.030 0.000 2.976 3 K HA 0.533 4.855 4.320 0.003 0.000 0.335 3 K C -0.428 176.271 176.600 0.164 0.000 0.990 3 K CA -0.508 55.845 56.287 0.111 0.000 1.231 3 K CB -0.528 32.088 32.500 0.194 0.000 1.331 3 K HN 0.337 nan 8.250 nan 0.000 0.556 4 L N 0.968 122.320 121.223 0.215 0.000 2.654 4 L HA -0.070 4.272 4.340 0.003 0.000 0.309 4 L C -1.603 175.367 176.870 0.166 0.000 1.267 4 L CA -0.159 54.769 54.840 0.147 0.000 0.866 4 L CB -1.073 41.073 42.059 0.146 0.000 1.108 4 L HN 0.497 nan 8.230 nan 0.000 0.516 5 P HA -0.129 nan 4.420 nan 0.000 0.218 5 P C -0.357 176.926 177.300 -0.029 0.000 1.148 5 P CA 1.939 65.052 63.100 0.022 0.000 0.822 5 P CB -0.134 31.563 31.700 -0.005 0.000 0.784 6 Y N -2.809 117.302 120.300 -0.316 0.000 2.960 6 Y HA 0.604 5.156 4.550 0.003 0.000 0.361 6 Y C -1.793 173.839 175.900 -0.447 0.000 1.318 6 Y CA -2.082 55.418 58.100 -1.000 0.000 1.103 6 Y CB 0.144 38.246 38.460 -0.596 0.000 1.650 6 Y HN -0.173 nan 8.280 nan 0.000 0.436 7 K N 0.708 121.061 120.400 -0.077 0.000 2.575 7 K HA 0.704 5.026 4.320 0.003 0.000 0.255 7 K C -1.848 174.952 176.600 0.335 0.000 0.953 7 K CA -0.135 56.262 56.287 0.183 0.000 0.840 7 K CB 2.104 34.800 32.500 0.327 0.000 1.303 7 K HN 1.541 nan 8.250 nan 0.000 0.438 8 V N -1.227 118.854 119.914 0.277 0.000 3.165 8 V HA 0.868 4.990 4.120 0.003 0.000 0.309 8 V C 0.802 176.969 176.094 0.122 0.000 1.267 8 V CA -0.301 62.159 62.300 0.267 0.000 1.067 8 V CB 1.323 33.264 31.823 0.198 0.000 1.082 8 V HN 0.858 nan 8.190 nan 0.000 0.451 9 A N -0.088 122.832 122.820 0.167 0.000 1.873 9 A HA 0.182 4.504 4.320 0.003 0.000 0.215 9 A C 0.843 178.457 177.584 0.051 0.000 1.186 9 A CA 2.237 54.315 52.037 0.069 0.000 0.616 9 A CB -0.525 18.580 19.000 0.175 0.000 0.823 9 A HN 1.166 nan 8.150 nan 0.000 0.442 10 D N -2.492 117.964 120.400 0.093 0.000 2.738 10 D HA 0.269 4.911 4.640 0.003 0.000 0.218 10 D C -0.127 176.225 176.300 0.088 0.000 1.345 10 D CA -0.537 53.513 54.000 0.083 0.000 0.943 10 D CB 0.919 41.775 40.800 0.092 0.000 1.514 10 D HN -0.006 nan 8.370 nan 0.000 0.585 11 I N 2.589 123.207 120.570 0.081 0.000 2.928 11 I HA 0.172 4.344 4.170 0.003 0.000 0.266 11 I C 1.896 178.046 176.117 0.055 0.000 1.234 11 I CA 0.951 62.282 61.300 0.053 0.000 1.483 11 I CB 0.349 38.394 38.000 0.076 0.000 1.097 11 I HN 0.546 nan 8.210 nan 0.000 0.455 12 G N 0.021 108.865 108.800 0.072 0.000 2.956 12 G HA2 -0.063 3.899 3.960 0.003 0.000 0.207 12 G HA3 -0.063 3.899 3.960 0.003 0.000 0.207 12 G C 1.111 176.081 174.900 0.117 0.000 1.162 12 G CA 0.057 45.204 45.100 0.077 0.000 0.796 12 G HN 0.288 nan 8.290 nan 0.000 0.527 13 L N 0.245 121.551 121.223 0.139 0.000 2.616 13 L HA 0.444 4.786 4.340 0.003 0.000 0.229 13 L C 2.635 179.615 176.870 0.185 0.000 1.110 13 L CA 0.348 55.328 54.840 0.232 0.000 0.884 13 L CB -0.063 42.143 42.059 0.247 0.000 1.115 13 L HN 0.195 nan 8.230 nan 0.000 0.481 14 A N -0.045 122.825 122.820 0.084 0.000 1.877 14 A HA -0.144 4.178 4.320 0.003 0.000 0.216 14 A C 2.513 180.126 177.584 0.049 0.000 1.186 14 A CA 1.654 53.699 52.037 0.014 0.000 0.620 14 A CB -0.663 18.320 19.000 -0.028 0.000 0.822 14 A HN 0.351 nan 8.150 nan 0.000 0.443 15 A N -1.337 121.540 122.820 0.095 0.000 1.927 15 A HA -0.248 4.074 4.320 0.003 0.000 0.220 15 A C 1.999 179.701 177.584 0.197 0.000 1.185 15 A CA 2.013 54.117 52.037 0.113 0.000 0.639 15 A CB -0.898 18.167 19.000 0.109 0.000 0.820 15 A HN 0.947 nan 8.150 nan 0.000 0.451 16 W N 0.547 121.872 121.300 0.041 0.000 2.441 16 W HA 0.080 4.742 4.660 0.003 0.000 0.302 16 W C 2.199 178.761 176.519 0.072 0.000 1.191 16 W CA 1.255 58.646 57.345 0.077 0.000 1.327 16 W CB -1.005 28.527 29.460 0.120 0.000 1.128 16 W HN 0.223 nan 8.180 nan 0.000 0.522 17 G N 0.742 109.466 108.800 -0.126 0.000 2.475 17 G HA2 -0.363 3.599 3.960 0.003 0.000 0.220 17 G HA3 -0.363 3.599 3.960 0.003 0.000 0.220 17 G C 1.573 176.285 174.900 -0.312 0.000 1.125 17 G CA 1.352 46.134 45.100 -0.531 0.000 0.755 17 G HN 0.260 nan 8.290 nan 0.000 0.565 18 R N 0.695 121.119 120.500 -0.125 0.000 2.148 18 R HA 0.076 4.418 4.340 0.003 0.000 0.227 18 R C 2.267 178.545 176.300 -0.038 0.000 1.103 18 R CA 1.424 57.475 56.100 -0.081 0.000 0.983 18 R CB -0.387 29.892 30.300 -0.034 0.000 0.874 18 R HN 0.321 nan 8.270 nan 0.000 0.451 19 K N -0.503 119.913 120.400 0.026 0.000 2.062 19 K HA 0.074 4.396 4.320 0.003 0.000 0.205 19 K C 1.957 178.584 176.600 0.044 0.000 1.051 19 K CA 1.327 57.663 56.287 0.083 0.000 0.941 19 K CB -0.166 32.461 32.500 0.212 0.000 0.719 19 K HN 0.254 nan 8.250 nan 0.000 0.440 20 A N 0.653 123.451 122.820 -0.036 0.000 1.902 20 A HA -0.147 4.175 4.320 0.003 0.000 0.217 20 A C 1.999 179.532 177.584 -0.084 0.000 1.181 20 A CA 1.292 53.283 52.037 -0.076 0.000 0.623 20 A CB -0.523 18.306 19.000 -0.284 0.000 0.818 20 A HN 0.128 nan 8.150 nan 0.000 0.443 21 L N 0.073 121.215 121.223 -0.135 0.000 2.017 21 L HA -0.173 4.169 4.340 0.003 0.000 0.208 21 L C 2.045 178.890 176.870 -0.042 0.000 1.073 21 L CA 2.021 56.800 54.840 -0.101 0.000 0.745 21 L CB -0.658 41.325 42.059 -0.127 0.000 0.894 21 L HN 0.320 nan 8.230 nan 0.000 0.432 22 D N -0.388 119.996 120.400 -0.027 0.000 2.106 22 D HA -0.209 4.433 4.640 0.003 0.000 0.191 22 D C 2.349 178.658 176.300 0.015 0.000 0.997 22 D CA 1.582 55.582 54.000 -0.001 0.000 0.834 22 D CB -0.155 40.652 40.800 0.012 0.000 0.956 22 D HN 0.294 nan 8.370 nan 0.000 0.448 23 I N 0.907 121.494 120.570 0.027 0.000 2.226 23 I HA -0.243 3.929 4.170 0.003 0.000 0.245 23 I C 2.470 178.614 176.117 0.045 0.000 1.100 23 I CA 0.900 62.225 61.300 0.042 0.000 1.374 23 I CB -0.219 37.816 38.000 0.059 0.000 1.057 23 I HN -0.073 nan 8.210 nan 0.000 0.413 24 A N 0.696 123.537 122.820 0.036 0.000 1.883 24 A HA -0.255 4.067 4.320 0.003 0.000 0.217 24 A C 2.199 179.817 177.584 0.057 0.000 1.186 24 A CA 1.858 53.923 52.037 0.048 0.000 0.624 24 A CB -0.661 18.354 19.000 0.025 0.000 0.822 24 A HN 0.452 nan 8.150 nan 0.000 0.444 25 E N -0.443 119.777 120.200 0.034 0.000 2.070 25 E HA -0.225 4.127 4.350 0.003 0.000 0.197 25 E C 1.780 178.407 176.600 0.045 0.000 1.004 25 E CA 1.198 57.618 56.400 0.032 0.000 0.805 25 E CB -0.329 29.377 29.700 0.010 0.000 0.744 25 E HN 0.718 nan 8.360 nan 0.000 0.451 26 N N 0.400 119.127 118.700 0.045 0.000 2.609 26 N HA -0.136 4.606 4.740 0.003 0.000 0.190 26 N C 1.011 176.571 175.510 0.083 0.000 1.157 26 N CA 0.427 53.507 53.050 0.049 0.000 0.918 26 N CB 0.273 38.782 38.487 0.038 0.000 0.978 26 N HN 0.138 nan 8.380 nan 0.000 0.448 27 E N -0.216 120.053 120.200 0.114 0.000 2.526 27 E HA 0.149 4.501 4.350 0.003 0.000 0.208 27 E C -0.291 176.473 176.600 0.273 0.000 0.997 27 E CA 0.038 56.557 56.400 0.198 0.000 0.961 27 E CB 0.607 30.412 29.700 0.175 0.000 1.030 27 E HN 0.391 nan 8.360 nan 0.000 0.483 28 M N 0.857 120.555 119.600 0.163 0.000 2.488 28 M HA 0.254 4.736 4.480 0.003 0.000 0.204 28 M C -2.215 174.104 176.300 0.032 0.000 0.969 28 M CA -1.647 53.731 55.300 0.130 0.000 0.720 28 M CB 1.267 33.937 32.600 0.116 0.000 1.427 28 M HN -0.261 nan 8.290 nan 0.000 0.427 29 P HA -0.141 nan 4.420 nan 0.000 0.218 29 P C 1.520 178.609 177.300 -0.352 0.000 1.146 29 P CA 1.423 64.401 63.100 -0.202 0.000 0.813 29 P CB 0.172 31.746 31.700 -0.210 0.000 0.778 30 G N -0.125 108.359 108.800 -0.527 0.000 2.434 30 G HA2 -0.204 3.758 3.960 0.003 0.000 0.214 30 G HA3 -0.204 3.758 3.960 0.003 0.000 0.214 30 G C 1.498 176.362 174.900 -0.061 0.000 1.202 30 G CA 0.446 45.379 45.100 -0.278 0.000 0.788 30 G HN 0.209 nan 8.290 nan 0.000 0.539 31 L N 0.016 121.252 121.223 0.021 0.000 2.012 31 L HA -0.113 4.229 4.340 0.003 0.000 0.210 31 L C 3.061 179.934 176.870 0.005 0.000 1.073 31 L CA 0.920 55.787 54.840 0.045 0.000 0.748 31 L CB -0.376 41.731 42.059 0.080 0.000 0.891 31 L HN 0.166 nan 8.230 nan 0.000 0.431 32 M N -0.922 118.668 119.600 -0.017 0.000 2.279 32 M HA -0.178 4.304 4.480 0.003 0.000 0.264 32 M C 2.257 178.526 176.300 -0.052 0.000 1.062 32 M CA 1.436 56.720 55.300 -0.027 0.000 1.099 32 M CB -1.272 31.313 32.600 -0.025 0.000 1.394 32 M HN 0.080 nan 8.290 nan 0.000 0.426 33 R N 0.226 120.679 120.500 -0.078 0.000 2.073 33 R HA 0.055 4.397 4.340 0.003 0.000 0.229 33 R C 1.991 178.212 176.300 -0.130 0.000 1.120 33 R CA 1.163 57.199 56.100 -0.107 0.000 0.967 33 R CB -0.404 29.820 30.300 -0.127 0.000 0.862 33 R HN 0.234 nan 8.270 nan 0.000 0.436 34 M N -0.048 119.507 119.600 -0.075 0.000 2.213 34 M HA -0.091 4.391 4.480 0.003 0.000 0.263 34 M C 2.006 178.284 176.300 -0.037 0.000 1.062 34 M CA 1.465 56.740 55.300 -0.042 0.000 1.105 34 M CB -0.755 31.921 32.600 0.127 0.000 1.385 34 M HN 0.084 nan 8.290 nan 0.000 0.417 35 R N 0.524 121.014 120.500 -0.017 0.000 2.070 35 R HA -0.143 4.199 4.340 0.003 0.000 0.233 35 R C 2.189 178.470 176.300 -0.031 0.000 1.137 35 R CA 1.632 57.732 56.100 0.001 0.000 0.945 35 R CB -0.259 30.038 30.300 -0.004 0.000 0.845 35 R HN 0.544 nan 8.270 nan 0.000 0.430 36 E N 0.868 121.025 120.200 -0.071 0.000 2.058 36 E HA -0.225 4.127 4.350 0.003 0.000 0.194 36 E C 1.995 178.530 176.600 -0.108 0.000 0.997 36 E CA 1.715 58.071 56.400 -0.075 0.000 0.801 36 E CB -0.232 29.421 29.700 -0.078 0.000 0.746 36 E HN 0.464 nan 8.360 nan 0.000 0.450 37 M N -0.988 118.469 119.600 -0.238 0.000 2.558 37 M HA 0.061 4.543 4.480 0.003 0.000 0.255 37 M C 0.671 176.822 176.300 -0.249 0.000 1.113 37 M CA 1.201 56.300 55.300 -0.335 0.000 1.097 37 M CB 0.107 32.360 32.600 -0.579 0.000 1.426 37 M HN 0.010 nan 8.290 nan 0.000 0.488 38 Y N -0.480 119.828 120.300 0.013 0.000 2.471 38 Y HA 0.385 4.937 4.550 0.003 0.000 0.249 38 Y C 2.445 178.352 175.900 0.013 0.000 1.116 38 Y CA -0.802 57.308 58.100 0.017 0.000 1.240 38 Y CB -0.284 38.189 38.460 0.021 0.000 1.251 38 Y HN 0.162 nan 8.280 nan 0.000 0.527 39 S N 0.552 116.329 115.700 0.129 0.000 2.365 39 S HA -0.251 4.221 4.470 0.003 0.000 0.225 39 S C 2.304 176.947 174.600 0.072 0.000 1.039 39 S CA 1.766 60.013 58.200 0.078 0.000 1.033 39 S CB -0.237 62.986 63.200 0.038 0.000 0.887 39 S HN 0.523 nan 8.310 nan 0.000 0.447 40 A N 0.875 123.738 122.820 0.071 0.000 1.840 40 A HA -0.015 4.307 4.320 0.003 0.000 0.214 40 A C 2.309 179.937 177.584 0.074 0.000 1.198 40 A CA 1.840 53.913 52.037 0.060 0.000 0.608 40 A CB -1.148 17.881 19.000 0.049 0.000 0.839 40 A HN 0.562 nan 8.150 nan 0.000 0.443 41 S N 0.366 116.131 115.700 0.108 0.000 2.372 41 S HA -0.193 4.279 4.470 0.003 0.000 0.227 41 S C 0.668 175.310 174.600 0.070 0.000 1.044 41 S CA 1.323 59.585 58.200 0.103 0.000 1.050 41 S CB -0.451 62.853 63.200 0.172 0.000 0.901 41 S HN 0.539 nan 8.310 nan 0.000 0.447 42 K N 0.193 120.640 120.400 0.079 0.000 3.257 42 K HA -0.123 4.199 4.320 0.003 0.000 0.270 42 K C -2.262 174.354 176.600 0.025 0.000 0.984 42 K CA 0.837 57.153 56.287 0.047 0.000 0.739 42 K CB -1.684 30.842 32.500 0.043 0.000 1.351 42 K HN 0.422 nan 8.250 nan 0.000 0.463 43 P HA -0.145 nan 4.420 nan 0.000 0.225 43 P C 1.186 178.537 177.300 0.085 0.000 1.148 43 P CA 0.940 64.021 63.100 -0.033 0.000 0.779 43 P CB 0.163 31.739 31.700 -0.207 0.000 0.780 44 L N -1.033 120.202 121.223 0.020 0.000 2.592 44 L HA 0.098 4.440 4.340 0.003 0.000 0.227 44 L C 1.204 178.030 176.870 -0.074 0.000 1.127 44 L CA -0.368 54.430 54.840 -0.070 0.000 0.884 44 L CB -0.505 41.459 42.059 -0.159 0.000 1.065 44 L HN -0.083 nan 8.230 nan 0.000 0.457 45 K N 1.126 121.561 120.400 0.058 0.000 2.530 45 K HA 0.085 4.407 4.320 0.003 0.000 0.280 45 K C 1.069 177.775 176.600 0.176 0.000 1.004 45 K CA 1.240 57.572 56.287 0.074 0.000 1.071 45 K CB 0.227 32.776 32.500 0.081 0.000 0.876 45 K HN 0.193 nan 8.250 nan 0.000 0.487 46 G N 1.574 110.426 108.800 0.087 0.000 2.195 46 G HA2 -0.243 3.719 3.960 0.003 0.000 0.246 46 G HA3 -0.243 3.719 3.960 0.003 0.000 0.246 46 G C 0.203 175.104 174.900 0.003 0.000 0.984 46 G CA 0.064 45.264 45.100 0.167 0.000 0.633 46 G HN 1.070 nan 8.290 nan 0.000 0.525 47 A N 0.134 122.669 122.820 -0.474 0.000 2.316 47 A HA 0.812 5.134 4.320 0.003 0.000 0.284 47 A C 0.568 177.766 177.584 -0.642 0.000 1.115 47 A CA -0.201 51.134 52.037 -1.169 0.000 0.812 47 A CB 0.505 18.485 19.000 -1.699 0.000 1.064 47 A HN 0.417 nan 8.150 nan 0.000 0.489 48 R N 2.224 122.295 120.500 -0.714 0.000 2.443 48 R HA 0.319 4.661 4.340 0.003 0.000 0.287 48 R C -1.365 174.496 176.300 -0.732 0.000 1.425 48 R CA -0.163 55.456 56.100 -0.802 0.000 1.300 48 R CB 0.827 30.352 30.300 -1.293 0.000 1.129 48 R HN 0.707 nan 8.270 nan 0.000 0.577 49 I N 1.930 122.304 120.570 -0.326 0.000 2.416 49 I HA 0.194 4.366 4.170 0.003 0.000 0.288 49 I C 0.559 176.691 176.117 0.025 0.000 1.051 49 I CA -0.028 61.164 61.300 -0.179 0.000 1.375 49 I CB 1.419 39.358 38.000 -0.102 0.000 1.407 49 I HN 0.438 nan 8.210 nan 0.000 0.516 50 A N 5.783 128.544 122.820 -0.098 0.000 2.273 50 A HA 0.702 5.024 4.320 0.003 0.000 0.320 50 A C 0.280 177.614 177.584 -0.416 0.000 1.358 50 A CA -0.432 51.537 52.037 -0.112 0.000 0.910 50 A CB 0.208 19.151 19.000 -0.096 0.000 1.159 50 A HN 0.816 nan 8.150 nan 0.000 0.526 51 G N -0.284 108.045 108.800 -0.786 0.000 2.412 51 G HA2 0.464 4.426 3.960 0.003 0.000 0.318 51 G HA3 0.464 4.426 3.960 0.003 0.000 0.318 51 G C -0.549 173.584 174.900 -1.278 0.000 1.146 51 G CA -0.353 43.845 45.100 -1.504 0.000 0.882 51 G HN 0.951 nan 8.290 nan 0.000 0.501 52 C N 2.868 121.640 119.300 -0.879 0.000 3.418 52 C HA 0.664 5.126 4.460 0.003 0.000 0.238 52 C C -0.651 174.186 174.990 -0.254 0.000 1.205 52 C CA -0.613 58.117 59.018 -0.479 0.000 1.376 52 C CB -1.758 25.802 27.740 -0.301 0.000 1.826 52 C HN 0.620 nan 8.230 nan 0.000 0.513 53 L N 4.325 125.523 121.223 -0.042 0.000 2.422 53 L HA 0.589 4.931 4.340 0.003 0.000 0.264 53 L C -0.174 176.870 176.870 0.289 0.000 0.984 53 L CA -0.258 54.680 54.840 0.162 0.000 0.819 53 L CB 1.438 43.776 42.059 0.465 0.000 1.330 53 L HN 0.511 nan 8.230 nan 0.000 0.410 54 H N 3.690 122.933 119.070 0.288 0.000 3.195 54 H HA -0.088 4.470 4.556 0.003 0.000 0.302 54 H C 0.038 175.500 175.328 0.224 0.000 0.950 54 H CA 0.255 56.437 56.048 0.223 0.000 1.398 54 H CB 0.350 30.206 29.762 0.157 0.000 1.377 54 H HN 0.423 nan 8.280 nan 0.000 0.572 55 M N 4.457 124.233 119.600 0.293 0.000 2.974 55 M HA 0.071 4.553 4.480 0.003 0.000 0.301 55 M C -0.151 176.210 176.300 0.101 0.000 1.409 55 M CA -0.286 55.107 55.300 0.155 0.000 1.515 55 M CB -0.738 31.962 32.600 0.166 0.000 1.163 55 M HN 0.677 nan 8.290 nan 0.000 0.520 56 T N -0.638 113.964 114.554 0.080 0.000 2.919 56 T HA 0.531 4.883 4.350 0.003 0.000 0.282 56 T C 1.011 175.699 174.700 -0.020 0.000 1.020 56 T CA -0.946 61.193 62.100 0.065 0.000 0.994 56 T CB 0.797 69.736 68.868 0.118 0.000 1.180 56 T HN 0.134 nan 8.240 nan 0.000 0.566 57 V N 1.055 120.948 119.914 -0.035 0.000 2.343 57 V HA -0.107 4.015 4.120 0.003 0.000 0.247 57 V C 2.713 178.789 176.094 -0.031 0.000 1.051 57 V CA 2.081 64.313 62.300 -0.113 0.000 1.036 57 V CB -1.125 30.622 31.823 -0.126 0.000 0.654 57 V HN 0.859 nan 8.190 nan 0.000 0.451 58 E N 0.197 120.446 120.200 0.083 0.000 2.051 58 E HA -0.169 4.183 4.350 0.003 0.000 0.192 58 E C 2.284 179.070 176.600 0.311 0.000 0.991 58 E CA 1.845 58.381 56.400 0.226 0.000 0.799 58 E CB -0.764 29.092 29.700 0.260 0.000 0.748 58 E HN 0.534 nan 8.360 nan 0.000 0.449 59 T N 0.494 115.164 114.554 0.193 0.000 2.881 59 T HA -0.129 4.223 4.350 0.003 0.000 0.270 59 T C 1.870 176.285 174.700 -0.475 0.000 1.068 59 T CA 1.103 63.040 62.100 -0.272 0.000 1.131 59 T CB -0.310 68.431 68.868 -0.212 0.000 0.871 59 T HN 0.292 nan 8.240 nan 0.000 0.479 60 A N 1.082 123.725 122.820 -0.296 0.000 1.902 60 A HA -0.052 4.270 4.320 0.003 0.000 0.217 60 A C 2.544 179.969 177.584 -0.263 0.000 1.181 60 A CA 1.342 53.191 52.037 -0.313 0.000 0.623 60 A CB -0.908 17.950 19.000 -0.236 0.000 0.818 60 A HN 0.386 nan 8.150 nan 0.000 0.443 61 V N -0.182 119.634 119.914 -0.164 0.000 2.427 61 V HA -0.215 3.907 4.120 0.003 0.000 0.248 61 V C 2.473 178.472 176.094 -0.158 0.000 1.051 61 V CA 1.794 64.031 62.300 -0.105 0.000 1.048 61 V CB -0.885 30.938 31.823 0.001 0.000 0.666 61 V HN 0.610 nan 8.190 nan 0.000 0.456 62 L N 0.212 121.260 121.223 -0.291 0.000 2.017 62 L HA -0.115 4.227 4.340 0.003 0.000 0.208 62 L C 2.203 178.848 176.870 -0.375 0.000 1.073 62 L CA 1.908 56.504 54.840 -0.407 0.000 0.745 62 L CB -0.445 41.067 42.059 -0.913 0.000 0.894 62 L HN 0.216 nan 8.230 nan 0.000 0.432 63 I N -0.420 119.838 120.570 -0.520 0.000 2.179 63 I HA -0.250 3.922 4.170 0.003 0.000 0.242 63 I C 2.306 178.295 176.117 -0.214 0.000 1.088 63 I CA 1.428 62.469 61.300 -0.432 0.000 1.357 63 I CB -0.568 37.096 38.000 -0.559 0.000 1.051 63 I HN 0.334 nan 8.210 nan 0.000 0.409 64 E N 0.222 120.305 120.200 -0.195 0.000 2.338 64 E HA -0.129 4.223 4.350 0.003 0.000 0.197 64 E C 2.004 178.558 176.600 -0.077 0.000 1.007 64 E CA 1.216 57.545 56.400 -0.118 0.000 0.849 64 E CB -0.049 29.584 29.700 -0.111 0.000 0.774 64 E HN 0.522 nan 8.360 nan 0.000 0.506 65 T N 1.204 115.709 114.554 -0.083 0.000 2.852 65 T HA 0.014 4.366 4.350 0.003 0.000 0.256 65 T C 2.052 176.738 174.700 -0.022 0.000 1.038 65 T CA 0.283 62.361 62.100 -0.037 0.000 1.141 65 T CB -0.065 68.787 68.868 -0.027 0.000 0.869 65 T HN 0.060 nan 8.240 nan 0.000 0.439 66 L N 1.124 122.321 121.223 -0.044 0.000 2.043 66 L HA -0.121 4.221 4.340 0.003 0.000 0.212 66 L C 2.609 179.464 176.870 -0.025 0.000 1.075 66 L CA 1.029 55.852 54.840 -0.029 0.000 0.752 66 L CB -0.777 41.272 42.059 -0.017 0.000 0.891 66 L HN 0.145 nan 8.230 nan 0.000 0.432 67 V N -0.096 119.801 119.914 -0.027 0.000 2.427 67 V HA -0.246 3.876 4.120 0.003 0.000 0.248 67 V C 2.708 178.797 176.094 -0.008 0.000 1.051 67 V CA 1.645 63.935 62.300 -0.016 0.000 1.048 67 V CB -0.887 30.923 31.823 -0.021 0.000 0.666 67 V HN 0.485 nan 8.190 nan 0.000 0.456 68 A N -0.370 122.446 122.820 -0.006 0.000 2.019 68 A HA -0.096 4.226 4.320 0.003 0.000 0.219 68 A C 1.824 179.425 177.584 0.028 0.000 1.164 68 A CA 1.359 53.402 52.037 0.009 0.000 0.644 68 A CB -0.398 18.608 19.000 0.011 0.000 0.805 68 A HN 0.443 nan 8.150 nan 0.000 0.449 69 L N -0.638 120.599 121.223 0.025 0.000 2.645 69 L HA 0.267 4.609 4.340 0.003 0.000 0.234 69 L C 1.649 178.521 176.870 0.003 0.000 1.165 69 L CA 0.883 55.742 54.840 0.031 0.000 0.944 69 L CB -0.697 41.374 42.059 0.020 0.000 1.149 69 L HN 0.580 nan 8.230 nan 0.000 0.446 70 G N -1.199 107.601 108.800 0.001 0.000 2.148 70 G HA2 -0.261 3.701 3.960 0.003 0.000 0.254 70 G HA3 -0.261 3.701 3.960 0.003 0.000 0.254 70 G C 0.610 175.488 174.900 -0.036 0.000 0.981 70 G CA 0.287 45.384 45.100 -0.004 0.000 0.670 70 G HN 0.689 nan 8.290 nan 0.000 0.528 71 A N -0.533 122.249 122.820 -0.063 0.000 2.287 71 A HA 0.708 5.030 4.320 0.003 0.000 0.273 71 A C 0.335 177.896 177.584 -0.039 0.000 1.091 71 A CA -0.043 51.924 52.037 -0.116 0.000 0.817 71 A CB 0.562 19.476 19.000 -0.143 0.000 1.069 71 A HN 0.401 nan 8.150 nan 0.000 0.492 72 E N 0.144 120.331 120.200 -0.023 0.000 2.129 72 E HA 0.501 4.853 4.350 0.003 0.000 0.268 72 E C -1.423 175.350 176.600 0.289 0.000 0.900 72 E CA -0.411 56.071 56.400 0.136 0.000 0.755 72 E CB 1.598 31.419 29.700 0.200 0.000 1.117 72 E HN 0.420 nan 8.360 nan 0.000 0.410 73 V N 3.691 123.747 119.914 0.237 0.000 2.604 73 V HA 0.533 4.655 4.120 0.003 0.000 0.305 73 V C -0.101 176.081 176.094 0.147 0.000 1.043 73 V CA -0.935 61.525 62.300 0.268 0.000 0.888 73 V CB 1.865 33.833 31.823 0.242 0.000 0.995 73 V HN 0.592 nan 8.190 nan 0.000 0.429 74 R N 3.190 123.765 120.500 0.124 0.000 2.468 74 R HA 0.331 4.673 4.340 0.003 0.000 0.302 74 R C -1.307 175.068 176.300 0.126 0.000 1.041 74 R CA -0.352 55.736 56.100 -0.019 0.000 0.899 74 R CB 1.907 31.925 30.300 -0.470 0.000 1.167 74 R HN 0.783 nan 8.270 nan 0.000 0.483 75 W N 1.520 122.838 121.300 0.031 0.000 2.481 75 W HA 0.481 5.143 4.660 0.003 0.000 0.369 75 W C -0.029 176.534 176.519 0.074 0.000 1.235 75 W CA -0.032 57.327 57.345 0.023 0.000 1.344 75 W CB 2.160 31.618 29.460 -0.004 0.000 1.360 75 W HN 0.528 nan 8.180 nan 0.000 0.658 76 S N 0.668 116.439 115.700 0.119 0.000 2.565 76 S HA 0.253 4.725 4.470 0.003 0.000 0.274 76 S C -1.189 173.505 174.600 0.156 0.000 1.144 76 S CA -0.728 57.548 58.200 0.126 0.000 0.849 76 S CB 1.167 64.304 63.200 -0.106 0.000 1.103 76 S HN 0.437 nan 8.310 nan 0.000 0.455 77 S N 0.289 116.102 115.700 0.188 0.000 2.586 77 S HA 0.402 4.874 4.470 0.003 0.000 0.274 77 S C 1.154 175.881 174.600 0.210 0.000 1.281 77 S CA -0.232 58.103 58.200 0.225 0.000 1.035 77 S CB 0.147 63.484 63.200 0.229 0.000 0.962 77 S HN 1.667 nan 8.310 nan 0.000 0.512 78 C N 3.445 122.834 119.300 0.147 0.000 2.559 78 C HA 0.531 4.993 4.460 0.003 0.000 0.300 78 C C 0.395 175.491 174.990 0.177 0.000 1.288 78 C CA -0.995 58.136 59.018 0.188 0.000 1.699 78 C CB -2.266 25.442 27.740 -0.054 0.000 1.819 78 C HN 0.755 nan 8.230 nan 0.000 0.600 79 N N 0.859 119.678 118.700 0.199 0.000 2.452 79 N HA 0.247 4.989 4.740 0.003 0.000 0.277 79 N C 0.437 175.878 175.510 -0.115 0.000 1.078 79 N CA -0.335 52.695 53.050 -0.032 0.000 0.947 79 N CB 1.573 40.156 38.487 0.160 0.000 1.655 79 N HN 0.415 nan 8.380 nan 0.000 0.490 80 I N -0.469 119.847 120.570 -0.423 0.000 3.083 80 I HA 0.044 4.216 4.170 0.003 0.000 0.273 80 I C -0.209 175.601 176.117 -0.512 0.000 1.297 80 I CA 1.141 62.121 61.300 -0.534 0.000 1.452 80 I CB -0.229 37.295 38.000 -0.793 0.000 1.078 80 I HN 0.239 nan 8.210 nan 0.000 0.484 81 F N 0.562 120.493 119.950 -0.032 0.000 2.831 81 F HA 0.186 4.715 4.527 0.003 0.000 0.334 81 F C 2.421 178.231 175.800 0.016 0.000 1.071 81 F CA 0.111 58.110 58.000 -0.002 0.000 1.172 81 F CB -0.333 38.663 39.000 -0.007 0.000 1.054 81 F HN 0.100 nan 8.300 nan 0.000 0.572 82 S N -0.896 114.915 115.700 0.183 0.000 2.555 82 S HA -0.012 4.460 4.470 0.003 0.000 0.230 82 S C 0.802 175.496 174.600 0.157 0.000 0.978 82 S CA 0.228 58.503 58.200 0.126 0.000 0.934 82 S CB -1.193 62.089 63.200 0.138 0.000 0.766 82 S HN 0.136 nan 8.310 nan 0.000 0.533 83 T N 2.543 117.198 114.554 0.168 0.000 2.901 83 T HA 0.245 4.597 4.350 0.003 0.000 0.301 83 T C -0.355 174.439 174.700 0.157 0.000 1.012 83 T CA -0.154 62.046 62.100 0.167 0.000 1.135 83 T CB 0.880 69.843 68.868 0.158 0.000 0.936 83 T HN 0.347 nan 8.240 nan 0.000 0.539 84 Q N 1.729 121.617 119.800 0.146 0.000 2.431 84 Q HA 0.166 4.508 4.340 0.003 0.000 0.249 84 Q C 0.260 176.370 176.000 0.185 0.000 1.025 84 Q CA -0.551 55.346 55.803 0.157 0.000 0.835 84 Q CB 0.909 29.752 28.738 0.175 0.000 1.207 84 Q HN 0.540 nan 8.270 nan 0.000 0.490 85 D N 1.010 121.519 120.400 0.182 0.000 2.182 85 D HA -0.217 4.425 4.640 0.003 0.000 0.201 85 D C 1.618 178.018 176.300 0.166 0.000 0.986 85 D CA 1.410 55.520 54.000 0.182 0.000 0.847 85 D CB 0.223 41.136 40.800 0.188 0.000 0.942 85 D HN 0.669 nan 8.370 nan 0.000 0.467 86 H N 0.064 119.061 119.070 -0.120 0.000 2.403 86 H HA 0.252 4.810 4.556 0.003 0.000 0.298 86 H C 1.879 177.071 175.328 -0.226 0.000 1.059 86 H CA 1.251 57.168 56.048 -0.219 0.000 1.363 86 H CB -0.811 28.559 29.762 -0.653 0.000 1.410 86 H HN 0.042 nan 8.280 nan 0.000 0.528 87 A N 1.864 124.432 122.820 -0.420 0.000 1.873 87 A HA 0.063 4.385 4.320 0.003 0.000 0.215 87 A C 2.763 180.218 177.584 -0.216 0.000 1.186 87 A CA 2.109 53.878 52.037 -0.446 0.000 0.616 87 A CB -1.202 17.606 19.000 -0.320 0.000 0.823 87 A HN 0.609 nan 8.150 nan 0.000 0.442 88 A N -0.310 122.456 122.820 -0.090 0.000 1.972 88 A HA 0.188 4.510 4.320 0.003 0.000 0.219 88 A C 2.422 179.944 177.584 -0.104 0.000 1.169 88 A CA 1.964 53.967 52.037 -0.057 0.000 0.635 88 A CB -0.816 18.216 19.000 0.054 0.000 0.810 88 A HN 0.987 nan 8.150 nan 0.000 0.446 89 A N -0.143 122.627 122.820 -0.084 0.000 1.897 89 A HA 0.242 4.564 4.320 0.003 0.000 0.215 89 A C 2.469 179.957 177.584 -0.161 0.000 1.181 89 A CA 1.748 53.722 52.037 -0.106 0.000 0.620 89 A CB -0.956 18.034 19.000 -0.016 0.000 0.821 89 A HN 1.031 nan 8.150 nan 0.000 0.443 90 A N -0.416 122.310 122.820 -0.157 0.000 2.019 90 A HA -0.017 4.305 4.320 0.003 0.000 0.219 90 A C 1.977 179.455 177.584 -0.176 0.000 1.164 90 A CA 1.485 53.428 52.037 -0.157 0.000 0.644 90 A CB -0.389 18.502 19.000 -0.183 0.000 0.805 90 A HN 0.405 nan 8.150 nan 0.000 0.449 91 I N -0.481 119.969 120.570 -0.200 0.000 2.277 91 I HA -0.122 4.050 4.170 0.003 0.000 0.243 91 I C 2.926 178.899 176.117 -0.241 0.000 1.094 91 I CA 1.294 62.473 61.300 -0.201 0.000 1.393 91 I CB -1.510 36.371 38.000 -0.199 0.000 1.078 91 I HN 0.347 nan 8.210 nan 0.000 0.417 92 A N 0.919 123.526 122.820 -0.355 0.000 1.877 92 A HA -0.264 4.058 4.320 0.003 0.000 0.216 92 A C 2.278 179.542 177.584 -0.534 0.000 1.186 92 A CA 2.132 53.785 52.037 -0.640 0.000 0.620 92 A CB -0.579 17.666 19.000 -1.259 0.000 0.822 92 A HN 0.288 nan 8.150 nan 0.000 0.443 93 K N 0.570 120.732 120.400 -0.396 0.000 2.211 93 K HA -0.021 4.301 4.320 0.003 0.000 0.204 93 K C 1.638 178.153 176.600 -0.140 0.000 1.047 93 K CA 1.639 57.796 56.287 -0.217 0.000 0.935 93 K CB -0.579 31.838 32.500 -0.138 0.000 0.728 93 K HN 0.350 nan 8.250 nan 0.000 0.452 94 A N -0.893 121.836 122.820 -0.151 0.000 2.167 94 A HA 0.264 4.586 4.320 0.003 0.000 0.214 94 A C 1.628 179.165 177.584 -0.077 0.000 1.151 94 A CA 1.028 53.005 52.037 -0.100 0.000 0.735 94 A CB -0.455 18.481 19.000 -0.106 0.000 0.802 94 A HN 0.586 nan 8.150 nan 0.000 0.467 95 G N -1.403 107.341 108.800 -0.093 0.000 2.201 95 G HA2 -0.177 3.785 3.960 0.003 0.000 0.212 95 G HA3 -0.177 3.785 3.960 0.003 0.000 0.212 95 G C 0.091 174.971 174.900 -0.033 0.000 0.994 95 G CA -0.021 45.056 45.100 -0.039 0.000 0.644 95 G HN 0.436 nan 8.290 nan 0.000 0.508 96 I N 2.564 123.093 120.570 -0.069 0.000 2.379 96 I HA 0.303 4.475 4.170 0.003 0.000 0.290 96 I C -2.021 174.075 176.117 -0.035 0.000 1.063 96 I CA -2.142 59.134 61.300 -0.040 0.000 1.351 96 I CB 1.170 39.138 38.000 -0.053 0.000 1.410 96 I HN -0.168 nan 8.210 nan 0.000 0.505 97 P HA -0.006 nan 4.420 nan 0.000 0.263 97 P C -0.519 176.844 177.300 0.105 0.000 1.345 97 P CA 0.222 63.364 63.100 0.069 0.000 1.119 97 P CB 0.199 32.011 31.700 0.188 0.000 1.363 98 V N 5.341 125.193 119.914 -0.102 0.000 2.417 98 V HA 0.541 4.663 4.120 0.003 0.000 0.291 98 V C -1.181 174.832 176.094 -0.134 0.000 1.024 98 V CA -0.775 61.554 62.300 0.049 0.000 0.861 98 V CB 0.492 32.328 31.823 0.023 0.000 0.985 98 V HN 0.216 nan 8.190 nan 0.000 0.436 99 F N 6.525 126.598 119.950 0.205 0.000 2.453 99 F HA 0.842 5.371 4.527 0.003 0.000 0.358 99 F C 0.352 176.323 175.800 0.285 0.000 1.129 99 F CA -0.084 58.089 58.000 0.289 0.000 1.200 99 F CB 1.361 40.458 39.000 0.161 0.000 1.431 99 F HN 0.757 nan 8.300 nan 0.000 0.503 100 A N 2.588 125.666 122.820 0.430 0.000 2.566 100 A HA 0.789 5.111 4.320 0.003 0.000 0.297 100 A C -2.116 175.716 177.584 0.413 0.000 1.059 100 A CA -0.711 51.514 52.037 0.314 0.000 0.691 100 A CB 1.107 20.253 19.000 0.244 0.000 1.282 100 A HN 0.709 nan 8.150 nan 0.000 0.401 101 W N 1.421 122.840 121.300 0.199 0.000 3.479 101 W HA 0.687 5.349 4.660 0.003 0.000 0.304 101 W C -0.887 175.735 176.519 0.171 0.000 1.243 101 W CA -0.940 56.505 57.345 0.166 0.000 1.202 101 W CB 0.932 30.483 29.460 0.152 0.000 1.346 101 W HN 0.774 nan 8.180 nan 0.000 0.539 102 K N 2.654 123.258 120.400 0.339 0.000 2.436 102 K HA 0.427 4.749 4.320 0.003 0.000 0.282 102 K C 0.881 177.689 176.600 0.345 0.000 1.044 102 K CA 1.473 57.920 56.287 0.267 0.000 1.028 102 K CB -0.002 32.655 32.500 0.262 0.000 0.919 102 K HN 1.497 nan 8.250 nan 0.000 0.474 103 G N 3.158 112.108 108.800 0.250 0.000 2.414 103 G HA2 -0.202 3.760 3.960 0.003 0.000 0.256 103 G HA3 -0.202 3.760 3.960 0.003 0.000 0.256 103 G C -0.564 174.415 174.900 0.131 0.000 1.128 103 G CA -0.125 45.170 45.100 0.326 0.000 0.944 103 G HN 0.669 nan 8.290 nan 0.000 0.500 104 E N 0.099 120.109 120.200 -0.316 0.000 2.322 104 E HA 0.633 4.985 4.350 0.003 0.000 0.257 104 E C 0.934 177.459 176.600 -0.124 0.000 1.155 104 E CA -0.105 56.064 56.400 -0.385 0.000 0.936 104 E CB 0.748 29.967 29.700 -0.803 0.000 1.130 104 E HN 0.459 nan 8.360 nan 0.000 0.465 105 T N -2.051 112.515 114.554 0.019 0.000 2.945 105 T HA 0.148 4.500 4.350 0.003 0.000 0.286 105 T C 0.450 175.170 174.700 0.034 0.000 1.025 105 T CA -0.862 61.261 62.100 0.037 0.000 1.039 105 T CB 1.157 70.092 68.868 0.112 0.000 1.068 105 T HN 0.191 nan 8.240 nan 0.000 0.497 106 D N 0.772 121.183 120.400 0.018 0.000 2.190 106 D HA -0.105 4.537 4.640 0.003 0.000 0.200 106 D C 1.753 178.134 176.300 0.136 0.000 0.992 106 D CA 1.477 55.509 54.000 0.053 0.000 0.854 106 D CB -0.005 40.811 40.800 0.027 0.000 0.936 106 D HN 0.728 nan 8.370 nan 0.000 0.462 107 E N 0.703 120.975 120.200 0.120 0.000 2.046 107 E HA -0.077 4.275 4.350 0.003 0.000 0.190 107 E C 2.026 178.745 176.600 0.198 0.000 0.982 107 E CA 0.721 57.206 56.400 0.142 0.000 0.800 107 E CB -0.239 29.528 29.700 0.111 0.000 0.756 107 E HN 0.379 nan 8.360 nan 0.000 0.449 108 E N -0.320 120.002 120.200 0.203 0.000 2.204 108 E HA -0.201 4.151 4.350 0.003 0.000 0.195 108 E C 1.702 178.438 176.600 0.226 0.000 0.990 108 E CA 0.775 57.343 56.400 0.280 0.000 0.821 108 E CB -0.171 29.757 29.700 0.379 0.000 0.750 108 E HN 0.289 nan 8.360 nan 0.000 0.477 109 Y N 1.381 121.678 120.300 -0.006 0.000 2.133 109 Y HA -0.197 4.355 4.550 0.004 0.000 0.287 109 Y C 2.041 177.953 175.900 0.020 0.000 1.134 109 Y CA 1.294 59.357 58.100 -0.061 0.000 1.133 109 Y CB -0.289 38.109 38.460 -0.103 0.000 0.987 109 Y HN -0.012 nan 8.280 nan 0.000 0.502 110 L N -0.860 120.371 121.223 0.014 0.000 2.017 110 L HA -0.248 4.094 4.340 0.003 0.000 0.208 110 L C 2.362 179.191 176.870 -0.068 0.000 1.073 110 L CA 2.193 56.983 54.840 -0.082 0.000 0.745 110 L CB -0.740 41.358 42.059 0.065 0.000 0.894 110 L HN 0.612 nan 8.230 nan 0.000 0.432 111 W N 0.418 121.675 121.300 -0.072 0.000 2.321 111 W HA -0.303 4.359 4.660 0.003 0.000 0.306 111 W C 2.602 179.056 176.519 -0.109 0.000 1.217 111 W CA 2.154 59.472 57.345 -0.045 0.000 1.257 111 W CB -0.571 28.917 29.460 0.048 0.000 1.145 111 W HN 0.227 nan 8.180 nan 0.000 0.509 112 C N 0.155 119.465 119.300 0.017 0.000 2.429 112 C HA -0.192 4.270 4.460 0.003 0.000 0.277 112 C C 2.707 177.433 174.990 -0.441 0.000 1.262 112 C CA 1.166 60.075 59.018 -0.182 0.000 1.733 112 C CB -1.507 26.266 27.740 0.055 0.000 2.010 112 C HN 0.374 nan 8.230 nan 0.000 0.483 113 I N 0.976 121.278 120.570 -0.446 0.000 2.179 113 I HA -0.181 3.991 4.170 0.003 0.000 0.242 113 I C 2.602 178.440 176.117 -0.464 0.000 1.088 113 I CA 1.480 62.508 61.300 -0.454 0.000 1.357 113 I CB -0.755 36.972 38.000 -0.456 0.000 1.051 113 I HN 0.418 nan 8.210 nan 0.000 0.409 114 E N 0.624 120.552 120.200 -0.453 0.000 2.160 114 E HA -0.241 4.111 4.350 0.003 0.000 0.195 114 E C 2.054 178.334 176.600 -0.533 0.000 0.991 114 E CA 0.925 57.068 56.400 -0.429 0.000 0.810 114 E CB -0.269 29.253 29.700 -0.297 0.000 0.742 114 E HN 0.504 nan 8.360 nan 0.000 0.466 115 Q N -0.149 119.165 119.800 -0.810 0.000 2.364 115 Q HA -0.085 4.257 4.340 0.003 0.000 0.209 115 Q C 2.024 177.517 176.000 -0.844 0.000 0.977 115 Q CA 1.524 56.679 55.803 -1.081 0.000 0.885 115 Q CB -0.469 27.109 28.738 -1.933 0.000 0.941 115 Q HN 0.450 nan 8.270 nan 0.000 0.464 116 T N -3.889 110.313 114.554 -0.587 0.000 3.040 116 T HA 0.192 4.544 4.350 0.003 0.000 0.250 116 T C 1.780 176.351 174.700 -0.215 0.000 1.058 116 T CA -0.139 61.727 62.100 -0.390 0.000 0.988 116 T CB -0.038 68.649 68.868 -0.303 0.000 0.993 116 T HN 0.101 nan 8.240 nan 0.000 0.519 117 L N 0.290 121.327 121.223 -0.309 0.000 2.093 117 L HA 0.124 4.466 4.340 0.003 0.000 0.208 117 L C 1.109 177.806 176.870 -0.288 0.000 1.085 117 L CA 0.814 55.440 54.840 -0.357 0.000 0.755 117 L CB -0.484 41.216 42.059 -0.600 0.000 0.904 117 L HN 0.388 nan 8.230 nan 0.000 0.435 118 H N -0.792 118.301 119.070 0.038 0.000 2.476 118 H HA 0.369 4.927 4.556 0.003 0.000 0.328 118 H C -0.733 174.695 175.328 0.166 0.000 1.073 118 H CA -0.645 55.483 56.048 0.133 0.000 1.229 118 H CB 1.336 31.109 29.762 0.018 0.000 1.432 118 H HN -0.162 nan 8.280 nan 0.000 0.477 119 F N 1.759 121.741 119.950 0.053 0.000 2.525 119 F HA 0.179 4.708 4.527 0.003 0.000 0.346 119 F C 1.969 177.790 175.800 0.036 0.000 1.072 119 F CA -1.117 56.898 58.000 0.025 0.000 1.033 119 F CB 0.840 39.836 39.000 -0.007 0.000 1.324 119 F HN 0.363 nan 8.300 nan 0.000 0.491 120 K N 0.226 120.750 120.400 0.208 0.000 1.978 120 K HA -0.169 4.153 4.320 0.003 0.000 0.214 120 K C 0.306 176.977 176.600 0.119 0.000 1.049 120 K CA 2.192 58.552 56.287 0.122 0.000 0.939 120 K CB -0.998 31.559 32.500 0.096 0.000 0.721 120 K HN 0.587 nan 8.250 nan 0.000 0.441 121 D N 0.825 121.302 120.400 0.129 0.000 2.352 121 D HA 0.319 4.961 4.640 0.003 0.000 0.236 121 D C 0.649 176.996 176.300 0.078 0.000 1.148 121 D CA 0.315 54.367 54.000 0.087 0.000 0.844 121 D CB 0.451 41.292 40.800 0.069 0.000 0.933 121 D HN 0.559 nan 8.370 nan 0.000 0.507 122 G N 0.028 108.896 108.800 0.113 0.000 2.361 122 G HA2 0.099 4.061 3.960 0.003 0.000 0.331 122 G HA3 0.099 4.061 3.960 0.003 0.000 0.331 122 G C -3.156 171.824 174.900 0.133 0.000 1.324 122 G CA -1.108 44.048 45.100 0.092 0.000 0.984 122 G HN -0.058 nan 8.290 nan 0.000 0.586 123 P HA 0.477 nan 4.420 nan 0.000 0.289 123 P C 0.563 177.747 177.300 -0.193 0.000 1.299 123 P CA -0.626 62.516 63.100 0.070 0.000 0.766 123 P CB 0.443 32.181 31.700 0.065 0.000 1.226 124 L N -0.579 120.487 121.223 -0.261 0.000 2.453 124 L HA 0.302 4.644 4.340 0.003 0.000 0.272 124 L C 0.704 177.378 176.870 -0.327 0.000 1.182 124 L CA -0.190 54.370 54.840 -0.467 0.000 0.858 124 L CB -0.361 41.528 42.059 -0.282 0.000 1.120 124 L HN 0.296 nan 8.230 nan 0.000 0.474 125 N N 2.507 120.984 118.700 -0.372 0.000 2.171 125 N HA 0.261 5.003 4.740 0.003 0.000 0.212 125 N C -0.351 175.071 175.510 -0.145 0.000 1.184 125 N CA -0.136 52.810 53.050 -0.173 0.000 0.888 125 N CB 0.580 39.023 38.487 -0.074 0.000 1.038 125 N HN 0.551 nan 8.380 nan 0.000 0.517 126 M N 0.528 119.974 119.600 -0.257 0.000 2.569 126 M HA 0.498 4.980 4.480 0.003 0.000 0.279 126 M C -1.621 174.558 176.300 -0.201 0.000 1.253 126 M CA -0.602 54.574 55.300 -0.207 0.000 0.867 126 M CB 2.494 34.910 32.600 -0.308 0.000 1.727 126 M HN -0.092 nan 8.290 nan 0.000 0.467 127 I N 2.117 122.592 120.570 -0.159 0.000 2.534 127 I HA 0.447 4.619 4.170 0.003 0.000 0.288 127 I C -1.189 174.828 176.117 -0.166 0.000 1.077 127 I CA -0.572 60.624 61.300 -0.173 0.000 1.051 127 I CB 2.585 40.502 38.000 -0.138 0.000 1.234 127 I HN 0.496 nan 8.210 nan 0.000 0.425 128 L N 6.015 127.100 121.223 -0.230 0.000 2.384 128 L HA 0.474 4.816 4.340 0.003 0.000 0.261 128 L C -1.073 175.641 176.870 -0.260 0.000 1.024 128 L CA -0.233 54.488 54.840 -0.197 0.000 0.899 128 L CB 0.577 42.533 42.059 -0.171 0.000 1.243 128 L HN 0.510 nan 8.230 nan 0.000 0.449 129 D N 1.969 122.267 120.400 -0.170 0.000 2.268 129 D HA 0.316 4.958 4.640 0.003 0.000 0.249 129 D C -1.173 175.061 176.300 -0.110 0.000 1.008 129 D CA -0.024 53.879 54.000 -0.161 0.000 0.939 129 D CB 1.980 42.705 40.800 -0.125 0.000 1.170 129 D HN 0.336 nan 8.370 nan 0.000 0.468 130 D N 0.452 120.779 120.400 -0.121 0.000 2.330 130 D HA 0.429 5.071 4.640 0.003 0.000 0.249 130 D C 0.467 176.632 176.300 -0.224 0.000 1.306 130 D CA -0.198 53.718 54.000 -0.140 0.000 0.956 130 D CB 0.247 40.980 40.800 -0.112 0.000 1.261 130 D HN 0.573 nan 8.370 nan 0.000 0.544 131 G N 1.684 110.285 108.800 -0.332 0.000 2.255 131 G HA2 -0.043 3.919 3.960 0.003 0.000 0.196 131 G HA3 -0.043 3.919 3.960 0.003 0.000 0.196 131 G C 1.087 175.967 174.900 -0.034 0.000 0.998 131 G CA 0.469 45.285 45.100 -0.473 0.000 0.656 131 G HN 1.439 nan 8.290 nan 0.000 0.490 132 G N 0.056 108.846 108.800 -0.018 0.000 2.225 132 G HA2 -0.326 3.636 3.960 0.003 0.000 0.254 132 G HA3 -0.326 3.636 3.960 0.003 0.000 0.254 132 G C 0.888 175.837 174.900 0.081 0.000 0.988 132 G CA 1.105 46.226 45.100 0.034 0.000 0.625 132 G HN 0.689 nan 8.290 nan 0.000 0.527 133 D N 0.126 120.620 120.400 0.156 0.000 2.149 133 D HA -0.099 4.543 4.640 0.003 0.000 0.194 133 D C 2.468 178.787 176.300 0.030 0.000 1.001 133 D CA 1.366 55.464 54.000 0.162 0.000 0.849 133 D CB -0.184 40.774 40.800 0.263 0.000 0.939 133 D HN 0.469 nan 8.370 nan 0.000 0.449 134 L N 0.397 121.595 121.223 -0.042 0.000 2.023 134 L HA -0.160 4.182 4.340 0.003 0.000 0.205 134 L C 2.566 179.391 176.870 -0.076 0.000 1.073 134 L CA 1.883 56.652 54.840 -0.118 0.000 0.745 134 L CB -0.687 41.260 42.059 -0.187 0.000 0.900 134 L HN 0.190 nan 8.230 nan 0.000 0.435 135 T N -3.104 111.431 114.554 -0.031 0.000 2.881 135 T HA -0.198 4.154 4.350 0.003 0.000 0.270 135 T C 1.464 176.255 174.700 0.152 0.000 1.068 135 T CA 1.918 64.055 62.100 0.062 0.000 1.131 135 T CB -0.416 68.474 68.868 0.036 0.000 0.871 135 T HN 0.306 nan 8.240 nan 0.000 0.479 136 N N 0.422 119.160 118.700 0.065 0.000 2.207 136 N HA 0.153 4.895 4.740 0.003 0.000 0.182 136 N C 1.609 177.160 175.510 0.069 0.000 1.020 136 N CA 0.774 53.864 53.050 0.068 0.000 0.858 136 N CB -0.364 38.151 38.487 0.048 0.000 0.991 136 N HN 0.280 nan 8.380 nan 0.000 0.427 137 L N 0.951 122.185 121.223 0.018 0.000 2.012 137 L HA -0.038 4.304 4.340 0.003 0.000 0.210 137 L C 1.656 178.522 176.870 -0.006 0.000 1.073 137 L CA 1.548 56.380 54.840 -0.014 0.000 0.748 137 L CB -0.520 41.474 42.059 -0.108 0.000 0.891 137 L HN 0.226 nan 8.230 nan 0.000 0.431 138 I N -1.124 119.406 120.570 -0.066 0.000 2.142 138 I HA -0.336 3.836 4.170 0.003 0.000 0.240 138 I C 2.417 178.518 176.117 -0.027 0.000 1.078 138 I CA 1.570 62.817 61.300 -0.088 0.000 1.343 138 I CB -0.566 37.335 38.000 -0.164 0.000 1.046 138 I HN 0.365 nan 8.210 nan 0.000 0.405 139 H N -0.027 119.035 119.070 -0.013 0.000 2.387 139 H HA -0.154 4.404 4.556 0.003 0.000 0.299 139 H C 2.319 177.657 175.328 0.016 0.000 1.099 139 H CA 2.193 58.241 56.048 -0.001 0.000 1.315 139 H CB -0.024 29.730 29.762 -0.012 0.000 1.380 139 H HN 0.403 nan 8.280 nan 0.000 0.513 140 T N -3.109 111.528 114.554 0.139 0.000 3.022 140 T HA 0.140 4.492 4.350 0.003 0.000 0.250 140 T C 1.572 176.322 174.700 0.083 0.000 1.060 140 T CA 0.334 62.489 62.100 0.093 0.000 1.013 140 T CB 0.439 69.351 68.868 0.073 0.000 0.982 140 T HN 0.014 nan 8.240 nan 0.000 0.508 141 K N -0.386 120.096 120.400 0.136 0.000 2.474 141 K HA 0.292 4.614 4.320 0.003 0.000 0.202 141 K C 0.014 176.694 176.600 0.133 0.000 1.248 141 K CA 0.261 56.651 56.287 0.171 0.000 0.946 141 K CB 0.690 33.360 32.500 0.285 0.000 1.102 141 K HN 0.333 nan 8.250 nan 0.000 0.541 142 H N -0.959 118.083 119.070 -0.047 0.000 2.587 142 H HA 0.285 4.843 4.556 0.003 0.000 0.245 142 H C -2.243 173.039 175.328 -0.078 0.000 1.238 142 H CA -2.193 53.820 56.048 -0.058 0.000 0.963 142 H CB 0.408 30.122 29.762 -0.080 0.000 1.904 142 H HN 0.001 nan 8.280 nan 0.000 0.584 143 P HA -0.276 nan 4.420 nan 0.000 0.220 143 P C 1.267 178.545 177.300 -0.037 0.000 1.155 143 P CA 1.767 64.846 63.100 -0.035 0.000 0.880 143 P CB 0.383 32.071 31.700 -0.019 0.000 0.790 144 Q N -0.511 119.280 119.800 -0.015 0.000 2.173 144 Q HA -0.185 4.157 4.340 0.003 0.000 0.208 144 Q C 1.975 177.968 176.000 -0.010 0.000 0.989 144 Q CA 1.501 57.298 55.803 -0.009 0.000 0.872 144 Q CB -1.320 27.419 28.738 0.001 0.000 0.909 144 Q HN 0.343 nan 8.270 nan 0.000 0.420 145 L N -0.994 120.224 121.223 -0.008 0.000 2.492 145 L HA 0.024 4.366 4.340 0.003 0.000 0.223 145 L C 1.687 178.508 176.870 -0.081 0.000 1.132 145 L CA -0.242 54.577 54.840 -0.036 0.000 0.850 145 L CB -0.466 41.562 42.059 -0.051 0.000 0.966 145 L HN 0.115 nan 8.230 nan 0.000 0.454 146 L N 1.118 122.276 121.223 -0.109 0.000 1.951 146 L HA -0.275 4.067 4.340 0.003 0.000 0.222 146 L C 2.834 179.644 176.870 -0.099 0.000 1.078 146 L CA 2.375 57.117 54.840 -0.163 0.000 0.778 146 L CB -0.994 40.948 42.059 -0.195 0.000 0.893 146 L HN 0.373 nan 8.230 nan 0.000 0.436 147 S N -1.126 114.536 115.700 -0.063 0.000 2.484 147 S HA -0.149 4.323 4.470 0.003 0.000 0.250 147 S C 1.789 176.372 174.600 -0.028 0.000 0.995 147 S CA 0.911 59.090 58.200 -0.036 0.000 0.967 147 S CB -1.016 62.169 63.200 -0.025 0.000 0.752 147 S HN 0.588 nan 8.310 nan 0.000 0.517 148 G N 0.711 109.490 108.800 -0.036 0.000 2.719 148 G HA2 0.311 4.273 3.960 0.003 0.000 0.211 148 G HA3 0.311 4.273 3.960 0.003 0.000 0.211 148 G C 0.369 175.259 174.900 -0.017 0.000 1.140 148 G CA -0.467 44.619 45.100 -0.023 0.000 0.790 148 G HN 0.506 nan 8.290 nan 0.000 0.529 149 I N 1.061 121.607 120.570 -0.040 0.000 2.452 149 I HA 0.179 4.351 4.170 0.003 0.000 0.287 149 I C 1.613 177.741 176.117 0.018 0.000 1.079 149 I CA -0.287 60.992 61.300 -0.034 0.000 1.387 149 I CB 1.528 39.481 38.000 -0.077 0.000 1.404 149 I HN 0.026 nan 8.210 nan 0.000 0.522 150 R N 4.822 125.375 120.500 0.088 0.000 2.276 150 R HA 0.194 4.536 4.340 0.003 0.000 0.203 150 R C 0.543 176.890 176.300 0.078 0.000 1.017 150 R CA 0.632 56.799 56.100 0.112 0.000 1.010 150 R CB 0.229 30.679 30.300 0.250 0.000 0.900 150 R HN 0.909 nan 8.270 nan 0.000 0.469 151 G N -0.523 108.303 108.800 0.043 0.000 2.368 151 G HA2 0.334 4.296 3.960 0.003 0.000 0.293 151 G HA3 0.334 4.296 3.960 0.003 0.000 0.293 151 G C -1.581 173.302 174.900 -0.028 0.000 1.467 151 G CA -0.876 44.230 45.100 0.009 0.000 0.804 151 G HN 0.042 nan 8.290 nan 0.000 0.535 152 I N -0.080 120.466 120.570 -0.040 0.000 2.740 152 I HA 0.661 4.833 4.170 0.003 0.000 0.303 152 I C -0.142 175.932 176.117 -0.071 0.000 1.044 152 I CA -1.005 60.260 61.300 -0.060 0.000 1.064 152 I CB 2.484 40.453 38.000 -0.051 0.000 1.249 152 I HN 0.372 nan 8.210 nan 0.000 0.433 153 S N 2.788 118.444 115.700 -0.074 0.000 2.524 153 S HA 0.230 4.702 4.470 0.003 0.000 0.227 153 S C -0.776 173.794 174.600 -0.050 0.000 1.304 153 S CA -0.406 57.762 58.200 -0.053 0.000 1.185 153 S CB 0.446 63.624 63.200 -0.036 0.000 1.104 153 S HN 0.521 nan 8.310 nan 0.000 0.475 154 E N 1.831 121.996 120.200 -0.058 0.000 2.259 154 E HA 0.284 4.636 4.350 0.003 0.000 0.281 154 E C 0.643 177.235 176.600 -0.013 0.000 1.027 154 E CA -0.074 56.291 56.400 -0.059 0.000 0.838 154 E CB 0.830 30.475 29.700 -0.091 0.000 1.066 154 E HN 0.560 nan 8.360 nan 0.000 0.401 155 E N 2.239 122.435 120.200 -0.005 0.000 2.413 155 E HA 0.066 4.418 4.350 0.003 0.000 0.203 155 E C -0.298 176.319 176.600 0.028 0.000 0.957 155 E CA 0.200 56.628 56.400 0.047 0.000 0.950 155 E CB 0.735 30.500 29.700 0.108 0.000 0.957 155 E HN 0.463 nan 8.360 nan 0.000 0.497 156 T N -0.567 113.959 114.554 -0.046 0.000 2.888 156 T HA 0.179 4.531 4.350 0.003 0.000 0.284 156 T C 0.980 175.655 174.700 -0.042 0.000 1.017 156 T CA -0.340 61.720 62.100 -0.067 0.000 1.022 156 T CB 1.708 70.447 68.868 -0.214 0.000 1.013 156 T HN -0.034 nan 8.240 nan 0.000 0.465 157 T N 2.575 117.138 114.554 0.014 0.000 2.570 157 T HA -0.182 4.170 4.350 0.003 0.000 0.266 157 T C 2.059 176.808 174.700 0.082 0.000 1.071 157 T CA 2.286 64.432 62.100 0.076 0.000 1.172 157 T CB -0.907 68.013 68.868 0.087 0.000 0.864 157 T HN 0.721 nan 8.240 nan 0.000 0.421 158 T N 1.073 115.636 114.554 0.015 0.000 2.649 158 T HA -0.174 4.178 4.350 0.003 0.000 0.268 158 T C 2.149 176.875 174.700 0.042 0.000 1.036 158 T CA 1.801 63.912 62.100 0.019 0.000 1.157 158 T CB -1.067 67.778 68.868 -0.037 0.000 0.861 158 T HN 0.605 nan 8.240 nan 0.000 0.445 159 G N 0.303 109.055 108.800 -0.079 0.000 2.433 159 G HA2 -0.165 3.797 3.960 0.003 0.000 0.216 159 G HA3 -0.165 3.797 3.960 0.003 0.000 0.216 159 G C 1.722 176.625 174.900 0.005 0.000 1.186 159 G CA 0.863 45.935 45.100 -0.046 0.000 0.779 159 G HN 0.446 nan 8.290 nan 0.000 0.543 160 V N 0.589 120.507 119.914 0.007 0.000 2.392 160 V HA -0.249 3.873 4.120 0.003 0.000 0.249 160 V C 2.399 178.566 176.094 0.121 0.000 1.059 160 V CA 2.477 64.767 62.300 -0.016 0.000 1.051 160 V CB -0.663 31.196 31.823 0.060 0.000 0.658 160 V HN 0.687 nan 8.190 nan 0.000 0.455 161 H N 0.859 120.004 119.070 0.125 0.000 2.319 161 H HA -0.235 4.323 4.556 0.003 0.000 0.299 161 H C 2.251 177.664 175.328 0.140 0.000 1.092 161 H CA 2.218 58.379 56.048 0.189 0.000 1.302 161 H CB -0.023 29.816 29.762 0.128 0.000 1.373 161 H HN 0.656 nan 8.280 nan 0.000 0.497 162 N N -0.054 118.824 118.700 0.296 0.000 2.270 162 N HA -0.125 4.617 4.740 0.003 0.000 0.181 162 N C 1.969 177.502 175.510 0.038 0.000 1.016 162 N CA 1.018 54.172 53.050 0.173 0.000 0.870 162 N CB -0.364 38.190 38.487 0.112 0.000 0.979 162 N HN 0.402 nan 8.380 nan 0.000 0.431 163 L N -0.696 120.492 121.223 -0.059 0.000 2.042 163 L HA -0.212 4.130 4.340 0.003 0.000 0.210 163 L C 1.669 178.403 176.870 -0.226 0.000 1.076 163 L CA 1.423 56.132 54.840 -0.219 0.000 0.749 163 L CB -0.446 41.386 42.059 -0.378 0.000 0.893 163 L HN 0.294 nan 8.230 nan 0.000 0.432 164 Y N -0.348 119.911 120.300 -0.069 0.000 2.263 164 Y HA -0.232 4.320 4.550 0.003 0.000 0.292 164 Y C 2.576 178.436 175.900 -0.066 0.000 1.130 164 Y CA 1.162 59.210 58.100 -0.087 0.000 1.179 164 Y CB -0.366 38.030 38.460 -0.107 0.000 0.998 164 Y HN 0.031 nan 8.280 nan 0.000 0.532 165 K N -0.103 120.367 120.400 0.117 0.000 2.103 165 K HA -0.192 4.130 4.320 0.003 0.000 0.207 165 K C 1.981 178.595 176.600 0.024 0.000 1.048 165 K CA 1.632 57.965 56.287 0.076 0.000 0.930 165 K CB -0.184 32.386 32.500 0.116 0.000 0.716 165 K HN 0.266 nan 8.250 nan 0.000 0.444 166 M N -0.613 118.975 119.600 -0.020 0.000 2.086 166 M HA -0.175 4.307 4.480 0.003 0.000 0.261 166 M C 2.214 178.484 176.300 -0.050 0.000 1.067 166 M CA 1.277 56.537 55.300 -0.067 0.000 1.116 166 M CB -0.285 32.218 32.600 -0.163 0.000 1.348 166 M HN 0.166 nan 8.290 nan 0.000 0.407 167 M N 0.551 120.122 119.600 -0.048 0.000 2.108 167 M HA -0.132 4.350 4.480 0.003 0.000 0.261 167 M C 2.470 178.772 176.300 0.002 0.000 1.066 167 M CA 1.839 57.123 55.300 -0.026 0.000 1.107 167 M CB -1.149 31.439 32.600 -0.020 0.000 1.356 167 M HN 0.370 nan 8.290 nan 0.000 0.406 168 A N 0.776 123.607 122.820 0.019 0.000 2.032 168 A HA -0.177 4.145 4.320 0.003 0.000 0.221 168 A C 1.308 178.898 177.584 0.010 0.000 1.165 168 A CA 1.833 53.881 52.037 0.019 0.000 0.645 168 A CB -0.640 18.374 19.000 0.023 0.000 0.807 168 A HN 0.668 nan 8.150 nan 0.000 0.453 169 N N -1.207 117.496 118.700 0.005 0.000 2.282 169 N HA 0.260 5.002 4.740 0.003 0.000 0.240 169 N C 0.852 176.363 175.510 0.001 0.000 1.182 169 N CA 0.586 53.639 53.050 0.004 0.000 0.874 169 N CB 0.214 38.703 38.487 0.004 0.000 1.126 169 N HN 0.515 nan 8.380 nan 0.000 0.516 170 G N 1.307 110.106 108.800 -0.001 0.000 2.296 170 G HA2 -0.274 3.688 3.960 0.003 0.000 0.282 170 G HA3 -0.274 3.688 3.960 0.003 0.000 0.282 170 G C 0.831 175.733 174.900 0.002 0.000 1.014 170 G CA 0.361 45.462 45.100 0.002 0.000 0.812 170 G HN 0.317 nan 8.290 nan 0.000 0.508 171 I N -0.504 120.056 120.570 -0.017 0.000 2.585 171 I HA 0.171 4.343 4.170 0.003 0.000 0.254 171 I C 1.962 178.049 176.117 -0.050 0.000 1.129 171 I CA 0.111 61.399 61.300 -0.021 0.000 1.455 171 I CB -0.946 37.025 38.000 -0.048 0.000 1.111 171 I HN 0.316 nan 8.210 nan 0.000 0.433 172 L N 3.290 124.440 121.223 -0.122 0.000 2.628 172 L HA -0.087 4.255 4.340 0.003 0.000 0.274 172 L C 0.881 177.781 176.870 0.050 0.000 1.209 172 L CA 0.610 55.351 54.840 -0.165 0.000 0.930 172 L CB 0.331 42.304 42.059 -0.144 0.000 1.183 172 L HN 0.184 nan 8.230 nan 0.000 0.492 173 K N 4.589 125.187 120.400 0.329 0.000 2.438 173 K HA 0.219 4.541 4.320 0.003 0.000 0.205 173 K C -0.650 176.040 176.600 0.151 0.000 1.033 173 K CA 0.099 56.523 56.287 0.228 0.000 1.089 173 K CB 0.872 33.483 32.500 0.185 0.000 0.857 173 K HN 0.471 nan 8.250 nan 0.000 0.522 174 V N 0.629 120.638 119.914 0.158 0.000 2.852 174 V HA 0.407 4.529 4.120 0.003 0.000 0.300 174 V C -3.004 173.124 176.094 0.057 0.000 1.205 174 V CA -2.192 60.159 62.300 0.084 0.000 0.940 174 V CB 2.548 34.406 31.823 0.058 0.000 1.047 174 V HN -0.087 nan 8.190 nan 0.000 0.429 175 P HA 0.252 nan 4.420 nan 0.000 0.260 175 P C -0.359 176.959 177.300 0.030 0.000 1.185 175 P CA 0.664 63.820 63.100 0.093 0.000 0.763 175 P CB 0.703 32.541 31.700 0.229 0.000 0.776 176 A N 4.890 127.665 122.820 -0.076 0.000 2.337 176 A HA 0.737 5.059 4.320 0.003 0.000 0.331 176 A C -0.320 177.201 177.584 -0.105 0.000 1.137 176 A CA -0.934 51.036 52.037 -0.111 0.000 0.807 176 A CB 1.105 19.995 19.000 -0.182 0.000 1.250 176 A HN 0.494 nan 8.150 nan 0.000 0.468 177 I N 1.872 122.394 120.570 -0.079 0.000 2.406 177 I HA 0.192 4.364 4.170 0.003 0.000 0.290 177 I C -0.511 175.568 176.117 -0.064 0.000 0.999 177 I CA -0.699 60.585 61.300 -0.027 0.000 1.124 177 I CB 1.874 39.861 38.000 -0.022 0.000 1.289 177 I HN 0.728 nan 8.210 nan 0.000 0.441 178 N N 6.600 125.245 118.700 -0.092 0.000 2.482 178 N HA 0.128 4.870 4.740 0.003 0.000 0.242 178 N C 0.372 175.961 175.510 0.132 0.000 1.100 178 N CA -0.092 52.926 53.050 -0.052 0.000 0.946 178 N CB 1.149 39.528 38.487 -0.180 0.000 1.227 178 N HN 0.380 nan 8.380 nan 0.000 0.508 179 V N 3.556 123.531 119.914 0.101 0.000 2.488 179 V HA -0.126 3.996 4.120 0.003 0.000 0.246 179 V C 2.140 178.320 176.094 0.143 0.000 1.046 179 V CA 1.486 63.865 62.300 0.132 0.000 1.053 179 V CB -0.972 30.913 31.823 0.103 0.000 0.679 179 V HN 0.747 nan 8.190 nan 0.000 0.458 180 N N 0.538 119.312 118.700 0.124 0.000 2.192 180 N HA -0.215 4.527 4.740 0.003 0.000 0.188 180 N C 1.098 176.696 175.510 0.148 0.000 1.013 180 N CA 1.527 54.649 53.050 0.119 0.000 0.863 180 N CB -0.097 38.448 38.487 0.097 0.000 0.990 180 N HN 0.352 nan 8.380 nan 0.000 0.430 181 D N 0.016 120.553 120.400 0.229 0.000 2.538 181 D HA 0.132 4.774 4.640 0.003 0.000 0.234 181 D C -0.679 175.724 176.300 0.172 0.000 1.191 181 D CA 0.162 54.314 54.000 0.254 0.000 0.828 181 D CB 0.107 41.210 40.800 0.503 0.000 0.981 181 D HN 0.145 nan 8.370 nan 0.000 0.490 182 S N -0.682 115.101 115.700 0.139 0.000 2.554 182 S HA 0.168 4.640 4.470 0.003 0.000 0.278 182 S C 1.814 176.439 174.600 0.042 0.000 1.242 182 S CA -0.772 57.478 58.200 0.083 0.000 1.051 182 S CB 2.324 65.577 63.200 0.089 0.000 0.986 182 S HN -0.077 nan 8.310 nan 0.000 0.502 183 V N 3.190 123.098 119.914 -0.010 0.000 2.282 183 V HA -0.218 3.904 4.120 0.003 0.000 0.249 183 V C 2.603 178.779 176.094 0.137 0.000 1.057 183 V CA 2.465 64.755 62.300 -0.016 0.000 1.032 183 V CB -1.475 30.173 31.823 -0.291 0.000 0.645 183 V HN 1.057 nan 8.190 nan 0.000 0.447 184 T N -2.474 112.071 114.554 -0.016 0.000 3.007 184 T HA -0.142 4.210 4.350 0.003 0.000 0.270 184 T C 1.743 176.426 174.700 -0.028 0.000 1.107 184 T CA 1.057 63.016 62.100 -0.235 0.000 1.118 184 T CB 0.001 68.632 68.868 -0.396 0.000 0.889 184 T HN 0.274 nan 8.240 nan 0.000 0.506 185 K N 1.236 121.672 120.400 0.062 0.000 2.057 185 K HA 0.237 4.559 4.320 0.003 0.000 0.209 185 K C 2.709 179.371 176.600 0.104 0.000 1.028 185 K CA 0.914 57.242 56.287 0.068 0.000 0.950 185 K CB -0.811 31.732 32.500 0.071 0.000 0.784 185 K HN 0.250 nan 8.250 nan 0.000 0.448 186 S N 1.421 117.171 115.700 0.083 0.000 2.359 186 S HA -0.117 4.355 4.470 0.003 0.000 0.222 186 S C 1.581 176.153 174.600 -0.047 0.000 1.038 186 S CA 1.555 59.774 58.200 0.031 0.000 1.051 186 S CB -0.104 63.112 63.200 0.027 0.000 0.944 186 S HN 0.265 nan 8.310 nan 0.000 0.433 187 K N -0.158 120.205 120.400 -0.062 0.000 2.442 187 K HA 0.009 4.331 4.320 0.003 0.000 0.198 187 K C 1.163 177.364 176.600 -0.665 0.000 1.042 187 K CA 0.790 56.870 56.287 -0.345 0.000 0.958 187 K CB -0.294 31.983 32.500 -0.371 0.000 0.766 187 K HN 0.468 nan 8.250 nan 0.000 0.474 188 F N 0.487 120.302 119.950 -0.225 0.000 2.537 188 F HA 0.053 4.582 4.527 0.004 0.000 0.277 188 F C 2.201 177.932 175.800 -0.115 0.000 1.013 188 F CA 0.082 58.017 58.000 -0.108 0.000 1.332 188 F CB -0.245 38.767 39.000 0.019 0.000 1.108 188 F HN -0.039 nan 8.300 nan 0.000 0.679 189 D N 0.802 121.241 120.400 0.065 0.000 2.087 189 D HA -0.151 4.491 4.640 0.003 0.000 0.201 189 D C 1.442 177.671 176.300 -0.118 0.000 0.980 189 D CA 1.641 55.623 54.000 -0.030 0.000 0.849 189 D CB -0.255 40.574 40.800 0.048 0.000 1.001 189 D HN 0.056 nan 8.370 nan 0.000 0.452 190 N N 0.571 119.258 118.700 -0.021 0.000 2.149 190 N HA -0.141 4.601 4.740 0.003 0.000 0.188 190 N C 1.733 177.168 175.510 -0.125 0.000 1.019 190 N CA 0.722 53.767 53.050 -0.008 0.000 0.857 190 N CB -0.538 37.944 38.487 -0.009 0.000 0.997 190 N HN 0.274 nan 8.380 nan 0.000 0.426 191 L N -0.745 120.329 121.223 -0.248 0.000 2.062 191 L HA 0.032 4.374 4.340 0.003 0.000 0.202 191 L C 1.578 178.281 176.870 -0.278 0.000 1.079 191 L CA 1.470 56.097 54.840 -0.355 0.000 0.755 191 L CB -0.722 40.960 42.059 -0.627 0.000 0.913 191 L HN 0.018 nan 8.230 nan 0.000 0.445 192 Y N 0.020 120.226 120.300 -0.157 0.000 2.395 192 Y HA 0.152 4.704 4.550 0.003 0.000 0.293 192 Y C 2.404 178.189 175.900 -0.191 0.000 1.123 192 Y CA 0.528 58.550 58.100 -0.131 0.000 1.227 192 Y CB -1.359 37.060 38.460 -0.068 0.000 1.012 192 Y HN 0.251 nan 8.280 nan 0.000 0.552 193 G N -1.119 107.518 108.800 -0.271 0.000 2.424 193 G HA2 -0.199 3.763 3.960 0.003 0.000 0.214 193 G HA3 -0.199 3.763 3.960 0.003 0.000 0.214 193 G C 1.768 176.417 174.900 -0.418 0.000 1.202 193 G CA 1.060 45.724 45.100 -0.726 0.000 0.793 193 G HN 0.428 nan 8.290 nan 0.000 0.534 194 C N 0.020 119.173 119.300 -0.245 0.000 2.411 194 C HA 0.034 4.496 4.460 0.003 0.000 0.279 194 C C 2.826 177.852 174.990 0.060 0.000 1.288 194 C CA 0.836 59.913 59.018 0.097 0.000 1.764 194 C CB -0.905 26.899 27.740 0.106 0.000 1.974 194 C HN 0.551 nan 8.230 nan 0.000 0.498 195 R N 1.000 121.512 120.500 0.019 0.000 2.091 195 R HA -0.159 4.183 4.340 0.003 0.000 0.238 195 R C 2.032 178.381 176.300 0.082 0.000 1.136 195 R CA 1.753 57.884 56.100 0.052 0.000 0.959 195 R CB -0.139 30.200 30.300 0.065 0.000 0.856 195 R HN 0.640 nan 8.270 nan 0.000 0.437 196 E N -0.874 119.371 120.200 0.076 0.000 2.166 196 E HA -0.058 4.294 4.350 0.003 0.000 0.192 196 E C 1.853 178.527 176.600 0.123 0.000 0.967 196 E CA 1.027 57.487 56.400 0.100 0.000 0.840 196 E CB 0.268 30.016 29.700 0.080 0.000 0.795 196 E HN 0.372 nan 8.360 nan 0.000 0.470 197 S N 1.048 116.836 115.700 0.146 0.000 2.470 197 S HA -0.056 4.416 4.470 0.003 0.000 0.225 197 S C 2.044 176.719 174.600 0.125 0.000 1.006 197 S CA 0.115 58.416 58.200 0.168 0.000 0.934 197 S CB -0.051 63.328 63.200 0.299 0.000 0.778 197 S HN 0.149 nan 8.310 nan 0.000 0.517 198 L N 2.064 123.359 121.223 0.120 0.000 1.961 198 L HA 0.054 4.396 4.340 0.003 0.000 0.210 198 L C 2.215 179.133 176.870 0.079 0.000 1.072 198 L CA 1.789 56.684 54.840 0.092 0.000 0.749 198 L CB -0.785 41.325 42.059 0.086 0.000 0.889 198 L HN 0.231 nan 8.230 nan 0.000 0.432 199 I N 0.174 120.804 120.570 0.099 0.000 2.315 199 I HA -0.311 3.861 4.170 0.003 0.000 0.251 199 I C 2.254 178.394 176.117 0.039 0.000 1.125 199 I CA 1.549 62.894 61.300 0.075 0.000 1.392 199 I CB -1.587 36.497 38.000 0.141 0.000 1.065 199 I HN 0.430 nan 8.210 nan 0.000 0.424 200 D N 1.026 121.463 120.400 0.062 0.000 2.084 200 D HA -0.120 4.522 4.640 0.003 0.000 0.194 200 D C 2.301 178.619 176.300 0.030 0.000 0.990 200 D CA 1.699 55.727 54.000 0.047 0.000 0.826 200 D CB -0.423 40.417 40.800 0.067 0.000 0.971 200 D HN 0.328 nan 8.370 nan 0.000 0.453 201 G N 0.611 109.432 108.800 0.036 0.000 2.440 201 G HA2 -0.237 3.725 3.960 0.003 0.000 0.218 201 G HA3 -0.237 3.725 3.960 0.003 0.000 0.218 201 G C 1.857 176.766 174.900 0.015 0.000 1.154 201 G CA 0.701 45.815 45.100 0.022 0.000 0.767 201 G HN 0.309 nan 8.290 nan 0.000 0.552 202 I N 0.328 120.909 120.570 0.018 0.000 2.113 202 I HA -0.175 3.997 4.170 0.003 0.000 0.238 202 I C 2.889 179.002 176.117 -0.006 0.000 1.070 202 I CA 1.352 62.659 61.300 0.011 0.000 1.332 202 I CB -0.238 37.768 38.000 0.010 0.000 1.044 202 I HN 0.105 nan 8.210 nan 0.000 0.402 203 K N 0.688 121.075 120.400 -0.021 0.000 2.009 203 K HA -0.180 4.142 4.320 0.003 0.000 0.210 203 K C 2.234 178.822 176.600 -0.019 0.000 1.049 203 K CA 1.433 57.698 56.287 -0.037 0.000 0.929 203 K CB -0.422 32.042 32.500 -0.061 0.000 0.714 203 K HN 0.287 nan 8.250 nan 0.000 0.440 204 R N 0.352 120.848 120.500 -0.007 0.000 2.127 204 R HA -0.139 4.203 4.340 0.003 0.000 0.238 204 R C 2.310 178.607 176.300 -0.004 0.000 1.134 204 R CA 1.306 57.405 56.100 -0.001 0.000 0.975 204 R CB -0.224 30.081 30.300 0.009 0.000 0.865 204 R HN 0.244 nan 8.270 nan 0.000 0.447 205 A N -0.084 122.734 122.820 -0.005 0.000 1.835 205 A HA -0.109 4.213 4.320 0.003 0.000 0.213 205 A C 2.169 179.752 177.584 -0.002 0.000 1.210 205 A CA 1.728 53.762 52.037 -0.005 0.000 0.605 205 A CB -0.604 18.395 19.000 -0.002 0.000 0.860 205 A HN 0.440 nan 8.150 nan 0.000 0.447 206 T N -5.010 109.544 114.554 0.001 0.000 3.040 206 T HA 0.187 4.539 4.350 0.003 0.000 0.252 206 T C 0.428 175.123 174.700 -0.008 0.000 1.064 206 T CA 1.058 63.160 62.100 0.003 0.000 1.110 206 T CB -0.089 68.787 68.868 0.014 0.000 0.921 206 T HN 0.373 nan 8.240 nan 0.000 0.480 207 D N 0.049 120.438 120.400 -0.018 0.000 2.945 207 D HA -0.129 4.513 4.640 0.003 0.000 0.225 207 D C -0.136 176.142 176.300 -0.037 0.000 1.158 207 D CA 0.651 54.633 54.000 -0.030 0.000 0.805 207 D CB -1.651 39.136 40.800 -0.021 0.000 1.098 207 D HN 0.510 nan 8.370 nan 0.000 0.426 208 V N 0.313 120.206 119.914 -0.036 0.000 3.003 208 V HA 0.354 4.476 4.120 0.003 0.000 0.305 208 V C 0.544 176.598 176.094 -0.068 0.000 1.078 208 V CA -0.316 61.962 62.300 -0.037 0.000 1.083 208 V CB 1.464 33.275 31.823 -0.019 0.000 1.039 208 V HN 0.284 nan 8.190 nan 0.000 0.481 209 M N 5.558 125.123 119.600 -0.059 0.000 2.144 209 M HA 0.322 4.804 4.480 0.003 0.000 0.356 209 M C 0.265 176.525 176.300 -0.067 0.000 1.217 209 M CA -0.363 54.890 55.300 -0.077 0.000 1.087 209 M CB 0.990 33.562 32.600 -0.047 0.000 1.609 209 M HN 0.607 nan 8.290 nan 0.000 0.467 210 I N 3.237 123.747 120.570 -0.101 0.000 2.333 210 I HA 0.059 4.231 4.170 0.003 0.000 0.246 210 I C 1.367 177.496 176.117 0.020 0.000 1.106 210 I CA 0.559 61.836 61.300 -0.038 0.000 1.411 210 I CB -1.850 36.129 38.000 -0.034 0.000 1.082 210 I HN 0.817 nan 8.210 nan 0.000 0.420 211 A N 0.919 123.760 122.820 0.035 0.000 2.584 211 A HA 0.291 4.613 4.320 0.003 0.000 0.239 211 A C 1.615 179.217 177.584 0.030 0.000 1.043 211 A CA 0.998 53.070 52.037 0.057 0.000 0.756 211 A CB -0.675 18.361 19.000 0.059 0.000 0.963 211 A HN 0.879 nan 8.150 nan 0.000 0.511 212 G N 1.641 110.460 108.800 0.031 0.000 2.184 212 G HA2 -0.266 3.696 3.960 0.003 0.000 0.264 212 G HA3 -0.266 3.696 3.960 0.003 0.000 0.264 212 G C 0.291 175.195 174.900 0.008 0.000 0.975 212 G CA 1.044 46.155 45.100 0.017 0.000 0.642 212 G HN 0.898 nan 8.290 nan 0.000 0.536 213 K N -0.101 120.303 120.400 0.006 0.000 2.123 213 K HA 0.591 4.913 4.320 0.003 0.000 0.259 213 K C 0.157 176.743 176.600 -0.024 0.000 0.960 213 K CA -0.751 55.530 56.287 -0.011 0.000 0.872 213 K CB 2.211 34.702 32.500 -0.015 0.000 1.079 213 K HN -0.003 nan 8.250 nan 0.000 0.440 214 V N 3.000 122.884 119.914 -0.049 0.000 2.353 214 V HA 0.264 4.386 4.120 0.003 0.000 0.264 214 V C -0.037 175.965 176.094 -0.154 0.000 1.049 214 V CA -0.656 61.597 62.300 -0.077 0.000 0.896 214 V CB 0.583 32.360 31.823 -0.077 0.000 1.025 214 V HN 0.819 nan 8.190 nan 0.000 0.475 215 A N 5.356 128.095 122.820 -0.134 0.000 2.301 215 A HA 0.797 5.119 4.320 0.003 0.000 0.312 215 A C -0.467 176.971 177.584 -0.243 0.000 1.182 215 A CA -0.476 51.443 52.037 -0.197 0.000 0.826 215 A CB 1.211 20.156 19.000 -0.092 0.000 1.134 215 A HN 0.615 nan 8.150 nan 0.000 0.501 216 V N 3.142 122.820 119.914 -0.393 0.000 2.384 216 V HA 0.405 4.527 4.120 0.003 0.000 0.287 216 V C -0.392 175.608 176.094 -0.156 0.000 1.020 216 V CA -0.474 61.642 62.300 -0.306 0.000 0.850 216 V CB 1.398 32.953 31.823 -0.447 0.000 0.987 216 V HN 0.613 nan 8.190 nan 0.000 0.436 217 V N 4.251 124.105 119.914 -0.100 0.000 2.384 217 V HA 0.682 4.804 4.120 0.003 0.000 0.287 217 V C 0.459 176.537 176.094 -0.027 0.000 1.020 217 V CA -0.562 61.707 62.300 -0.051 0.000 0.850 217 V CB 1.707 33.492 31.823 -0.063 0.000 0.987 217 V HN 0.963 nan 8.190 nan 0.000 0.436 218 A N 4.157 126.978 122.820 0.001 0.000 2.269 218 A HA 0.807 5.129 4.320 0.003 0.000 0.302 218 A C 0.638 178.234 177.584 0.021 0.000 1.266 218 A CA 0.336 52.375 52.037 0.003 0.000 0.894 218 A CB 0.028 19.029 19.000 0.001 0.000 1.147 218 A HN 2.003 nan 8.150 nan 0.000 0.537 219 G N 0.637 109.458 108.800 0.035 0.000 3.055 219 G HA2 -0.037 3.925 3.960 0.003 0.000 0.686 219 G HA3 -0.037 3.925 3.960 0.003 0.000 0.686 219 G C -0.718 174.251 174.900 0.116 0.000 1.087 219 G CA -0.345 44.792 45.100 0.061 0.000 0.779 219 G HN 1.354 nan 8.290 nan 0.000 0.599 220 Y N 2.863 123.134 120.300 -0.048 0.000 2.722 220 Y HA 0.517 5.069 4.550 0.004 0.000 0.314 220 Y C 1.335 177.208 175.900 -0.045 0.000 1.008 220 Y CA 0.119 58.181 58.100 -0.064 0.000 1.294 220 Y CB 0.060 38.481 38.460 -0.064 0.000 1.231 220 Y HN 0.905 nan 8.280 nan 0.000 0.558 221 G N -0.100 108.635 108.800 -0.108 0.000 2.494 221 G HA2 -0.007 3.955 3.960 0.003 0.000 0.270 221 G HA3 -0.007 3.955 3.960 0.003 0.000 0.270 221 G C 0.662 175.417 174.900 -0.242 0.000 1.423 221 G CA -0.051 44.970 45.100 -0.132 0.000 1.055 221 G HN 0.254 nan 8.290 nan 0.000 0.536 222 D N -1.140 119.153 120.400 -0.178 0.000 2.149 222 D HA -0.129 4.513 4.640 0.003 0.000 0.198 222 D C 2.657 178.842 176.300 -0.191 0.000 0.990 222 D CA 0.822 54.695 54.000 -0.212 0.000 0.839 222 D CB -0.080 40.622 40.800 -0.164 0.000 0.948 222 D HN 0.052 nan 8.370 nan 0.000 0.460 223 V N 0.966 120.811 119.914 -0.115 0.000 2.323 223 V HA -0.103 4.019 4.120 0.003 0.000 0.244 223 V C 2.583 178.623 176.094 -0.090 0.000 1.041 223 V CA 1.922 64.184 62.300 -0.064 0.000 1.025 223 V CB -0.782 31.041 31.823 -0.001 0.000 0.656 223 V HN 0.216 nan 8.190 nan 0.000 0.451 224 G N -0.301 108.428 108.800 -0.117 0.000 2.422 224 G HA2 -0.247 3.715 3.960 0.003 0.000 0.218 224 G HA3 -0.247 3.715 3.960 0.003 0.000 0.218 224 G C 1.670 176.435 174.900 -0.226 0.000 1.146 224 G CA 0.875 45.907 45.100 -0.112 0.000 0.769 224 G HN 0.464 nan 8.290 nan 0.000 0.547 225 K N 0.023 120.150 120.400 -0.455 0.000 2.057 225 K HA 0.007 4.329 4.320 0.003 0.000 0.206 225 K C 2.758 179.229 176.600 -0.214 0.000 1.050 225 K CA 0.952 56.915 56.287 -0.540 0.000 0.935 225 K CB -0.371 31.758 32.500 -0.618 0.000 0.715 225 K HN 0.256 nan 8.250 nan 0.000 0.439 226 G N 0.623 109.318 108.800 -0.175 0.000 2.408 226 G HA2 -0.234 3.728 3.960 0.003 0.000 0.217 226 G HA3 -0.234 3.728 3.960 0.003 0.000 0.217 226 G C 1.578 176.463 174.900 -0.025 0.000 1.150 226 G CA 0.816 45.863 45.100 -0.089 0.000 0.776 226 G HN 0.301 nan 8.290 nan 0.000 0.542 227 C N 0.729 120.011 119.300 -0.030 0.000 2.462 227 C HA 0.224 4.686 4.460 0.003 0.000 0.278 227 C C 3.532 178.530 174.990 0.013 0.000 1.253 227 C CA 0.879 59.902 59.018 0.008 0.000 1.713 227 C CB -0.919 26.822 27.740 0.002 0.000 2.049 227 C HN 0.569 nan 8.230 nan 0.000 0.477 228 A N -0.034 122.767 122.820 -0.031 0.000 1.873 228 A HA -0.334 3.988 4.320 0.003 0.000 0.218 228 A C 2.125 179.763 177.584 0.090 0.000 1.193 228 A CA 2.301 54.303 52.037 -0.059 0.000 0.629 228 A CB -1.044 17.784 19.000 -0.287 0.000 0.826 228 A HN 0.740 nan 8.150 nan 0.000 0.447 229 Q N -0.747 119.128 119.800 0.125 0.000 2.112 229 Q HA -0.203 4.139 4.340 0.003 0.000 0.206 229 Q C 2.216 178.270 176.000 0.090 0.000 0.987 229 Q CA 1.931 57.830 55.803 0.160 0.000 0.858 229 Q CB -0.383 28.420 28.738 0.108 0.000 0.905 229 Q HN 0.654 nan 8.270 nan 0.000 0.420 230 A N 0.623 123.487 122.820 0.072 0.000 1.841 230 A HA -0.204 4.118 4.320 0.003 0.000 0.216 230 A C 2.051 179.719 177.584 0.141 0.000 1.199 230 A CA 1.628 53.711 52.037 0.076 0.000 0.621 230 A CB -0.969 18.103 19.000 0.119 0.000 0.835 230 A HN 0.440 nan 8.150 nan 0.000 0.445 231 L N -0.864 120.459 121.223 0.166 0.000 2.012 231 L HA -0.226 4.116 4.340 0.003 0.000 0.210 231 L C 2.832 179.804 176.870 0.171 0.000 1.073 231 L CA 1.833 56.788 54.840 0.192 0.000 0.748 231 L CB -0.617 41.507 42.059 0.108 0.000 0.891 231 L HN 0.433 nan 8.230 nan 0.000 0.431 232 R N 0.825 121.414 120.500 0.149 0.000 2.117 232 R HA -0.170 4.172 4.340 0.003 0.000 0.243 232 R C 2.041 178.380 176.300 0.065 0.000 1.143 232 R CA 1.794 57.978 56.100 0.141 0.000 0.968 232 R CB -0.700 29.740 30.300 0.234 0.000 0.863 232 R HN 0.451 nan 8.270 nan 0.000 0.444 233 G N -1.047 107.754 108.800 0.001 0.000 2.598 233 G HA2 -0.166 3.796 3.960 0.003 0.000 0.215 233 G HA3 -0.166 3.796 3.960 0.003 0.000 0.215 233 G C 0.835 175.606 174.900 -0.214 0.000 1.131 233 G CA 0.015 45.032 45.100 -0.138 0.000 0.785 233 G HN 0.278 nan 8.290 nan 0.000 0.539 234 F N -0.140 119.827 119.950 0.027 0.000 2.721 234 F HA 0.366 4.895 4.527 0.003 0.000 0.301 234 F C 1.835 177.643 175.800 0.014 0.000 1.096 234 F CA 0.025 58.036 58.000 0.019 0.000 1.308 234 F CB 0.905 39.916 39.000 0.018 0.000 1.086 234 F HN 0.212 nan 8.300 nan 0.000 0.587 235 G N 0.144 109.044 108.800 0.167 0.000 2.159 235 G HA2 0.050 4.012 3.960 0.003 0.000 0.170 235 G HA3 0.050 4.012 3.960 0.003 0.000 0.170 235 G C 0.083 175.033 174.900 0.084 0.000 1.007 235 G CA -0.260 44.902 45.100 0.103 0.000 0.672 235 G HN 0.540 nan 8.290 nan 0.000 0.507 236 A N -0.096 122.783 122.820 0.099 0.000 2.303 236 A HA 0.848 5.170 4.320 0.003 0.000 0.317 236 A C 0.460 178.080 177.584 0.059 0.000 1.149 236 A CA -0.208 51.868 52.037 0.065 0.000 0.822 236 A CB 0.676 19.716 19.000 0.066 0.000 1.131 236 A HN 0.704 nan 8.150 nan 0.000 0.493 237 R N 2.080 122.599 120.500 0.032 0.000 2.205 237 R HA 0.446 4.788 4.340 0.003 0.000 0.342 237 R C -1.274 175.047 176.300 0.034 0.000 1.058 237 R CA -0.186 55.935 56.100 0.035 0.000 0.904 237 R CB 0.113 30.420 30.300 0.011 0.000 1.089 237 R HN 0.466 nan 8.270 nan 0.000 0.471 238 V N 7.047 127.020 119.914 0.099 0.000 2.461 238 V HA 0.288 4.410 4.120 0.003 0.000 0.275 238 V C 0.489 176.619 176.094 0.060 0.000 1.047 238 V CA -0.393 61.949 62.300 0.070 0.000 0.955 238 V CB 1.157 33.043 31.823 0.105 0.000 0.988 238 V HN 0.697 nan 8.190 nan 0.000 0.471 239 I N 5.695 126.241 120.570 -0.041 0.000 2.404 239 I HA 0.504 4.676 4.170 0.003 0.000 0.293 239 I C -0.512 175.546 176.117 -0.099 0.000 0.992 239 I CA -0.463 60.807 61.300 -0.049 0.000 1.149 239 I CB 1.994 39.956 38.000 -0.064 0.000 1.315 239 I HN 0.463 nan 8.210 nan 0.000 0.446 240 I N 4.547 125.050 120.570 -0.112 0.000 2.493 240 I HA 0.368 4.540 4.170 0.003 0.000 0.298 240 I C 0.105 176.165 176.117 -0.094 0.000 0.998 240 I CA -0.157 61.059 61.300 -0.139 0.000 1.137 240 I CB 2.315 40.152 38.000 -0.271 0.000 1.310 240 I HN 0.568 nan 8.210 nan 0.000 0.445 241 T N 2.342 116.857 114.554 -0.065 0.000 2.841 241 T HA 0.693 5.045 4.350 0.003 0.000 0.283 241 T C -0.647 174.039 174.700 -0.024 0.000 1.000 241 T CA -0.628 61.445 62.100 -0.045 0.000 0.977 241 T CB 1.990 70.832 68.868 -0.043 0.000 0.979 241 T HN 0.497 nan 8.240 nan 0.000 0.446 242 E N 1.313 121.502 120.200 -0.018 0.000 2.445 242 E HA 0.392 4.744 4.350 0.003 0.000 0.279 242 E C 0.173 176.776 176.600 0.006 0.000 1.018 242 E CA -0.587 55.816 56.400 0.005 0.000 0.816 242 E CB 2.151 31.858 29.700 0.012 0.000 1.356 242 E HN 0.814 nan 8.360 nan 0.000 0.462 243 I N -2.814 117.767 120.570 0.019 0.000 4.323 243 I HA 0.366 4.538 4.170 0.003 0.000 0.328 243 I C 0.521 176.650 176.117 0.020 0.000 1.310 243 I CA -0.118 61.193 61.300 0.018 0.000 1.186 243 I CB 0.685 38.699 38.000 0.023 0.000 1.130 243 I HN 0.055 nan 8.210 nan 0.000 0.411 244 D N 3.333 123.750 120.400 0.028 0.000 2.274 244 D HA 0.262 4.904 4.640 0.003 0.000 0.239 244 D C -1.586 174.728 176.300 0.023 0.000 1.104 244 D CA -2.354 51.663 54.000 0.028 0.000 0.840 244 D CB 2.118 42.942 40.800 0.040 0.000 1.100 244 D HN -0.023 nan 8.370 nan 0.000 0.477 245 P HA -0.085 nan 4.420 nan 0.000 0.217 245 P C 1.804 179.113 177.300 0.014 0.000 1.150 245 P CA 0.734 63.839 63.100 0.008 0.000 0.832 245 P CB 0.587 32.290 31.700 0.005 0.000 0.787 246 I N -0.118 120.465 120.570 0.021 0.000 2.315 246 I HA -0.170 4.002 4.170 0.003 0.000 0.248 246 I C 2.289 178.437 176.117 0.052 0.000 1.117 246 I CA 1.177 62.493 61.300 0.027 0.000 1.404 246 I CB -0.683 37.331 38.000 0.022 0.000 1.071 246 I HN -0.033 nan 8.210 nan 0.000 0.419 247 N N 0.877 119.620 118.700 0.072 0.000 2.409 247 N HA -0.015 4.727 4.740 0.003 0.000 0.179 247 N C 1.851 177.426 175.510 0.109 0.000 1.032 247 N CA 1.131 54.270 53.050 0.149 0.000 0.898 247 N CB 0.189 38.769 38.487 0.155 0.000 0.971 247 N HN 0.308 nan 8.380 nan 0.000 0.441 248 A N 0.777 123.610 122.820 0.023 0.000 1.970 248 A HA -0.027 4.295 4.320 0.003 0.000 0.216 248 A C 2.120 179.666 177.584 -0.063 0.000 1.170 248 A CA 0.570 52.576 52.037 -0.051 0.000 0.645 248 A CB -0.339 18.642 19.000 -0.031 0.000 0.816 248 A HN 0.156 nan 8.150 nan 0.000 0.447 249 L N 0.098 121.311 121.223 -0.017 0.000 2.109 249 L HA -0.140 4.202 4.340 0.003 0.000 0.207 249 L C 2.453 179.321 176.870 -0.003 0.000 1.086 249 L CA 1.940 56.772 54.840 -0.012 0.000 0.760 249 L CB -0.745 41.316 42.059 0.003 0.000 0.910 249 L HN 0.486 nan 8.230 nan 0.000 0.437 250 Q N -0.650 119.173 119.800 0.039 0.000 2.061 250 Q HA -0.222 4.120 4.340 0.003 0.000 0.204 250 Q C 2.236 178.271 176.000 0.059 0.000 0.984 250 Q CA 1.753 57.623 55.803 0.111 0.000 0.846 250 Q CB -0.456 28.442 28.738 0.267 0.000 0.902 250 Q HN 0.656 nan 8.270 nan 0.000 0.421 251 A N 1.507 124.192 122.820 -0.225 0.000 1.865 251 A HA -0.166 4.156 4.320 0.003 0.000 0.217 251 A C 2.401 179.949 177.584 -0.059 0.000 1.191 251 A CA 1.837 53.614 52.037 -0.433 0.000 0.623 251 A CB -1.007 17.486 19.000 -0.845 0.000 0.826 251 A HN 0.412 nan 8.150 nan 0.000 0.444 252 A N -1.127 121.644 122.820 -0.081 0.000 1.908 252 A HA -0.169 4.153 4.320 0.003 0.000 0.218 252 A C 2.078 179.638 177.584 -0.041 0.000 1.181 252 A CA 2.133 54.143 52.037 -0.045 0.000 0.627 252 A CB -0.508 18.466 19.000 -0.042 0.000 0.818 252 A HN 0.424 nan 8.150 nan 0.000 0.445 253 M N -0.192 119.393 119.600 -0.024 0.000 2.549 253 M HA -0.022 4.460 4.480 0.003 0.000 0.260 253 M C 0.906 177.186 176.300 -0.033 0.000 1.076 253 M CA 0.898 56.187 55.300 -0.019 0.000 1.090 253 M CB -0.908 31.694 32.600 0.005 0.000 1.418 253 M HN 0.345 nan 8.290 nan 0.000 0.486 254 E N -0.734 119.440 120.200 -0.044 0.000 2.481 254 E HA 0.274 4.626 4.350 0.003 0.000 0.198 254 E C 1.240 177.621 176.600 -0.365 0.000 1.027 254 E CA 0.437 56.758 56.400 -0.131 0.000 0.900 254 E CB 0.275 29.988 29.700 0.022 0.000 0.993 254 E HN 0.550 nan 8.360 nan 0.000 0.482 255 G N 1.147 109.795 108.800 -0.254 0.000 2.141 255 G HA2 -0.273 3.689 3.960 0.003 0.000 0.242 255 G HA3 -0.273 3.689 3.960 0.003 0.000 0.242 255 G C -0.288 174.450 174.900 -0.270 0.000 0.982 255 G CA -0.095 44.848 45.100 -0.261 0.000 0.662 255 G HN 0.165 nan 8.290 nan 0.000 0.527 256 Y N 0.637 120.886 120.300 -0.085 0.000 2.323 256 Y HA 0.556 5.107 4.550 0.003 0.000 0.331 256 Y C 0.738 176.572 175.900 -0.110 0.000 1.092 256 Y CA -1.101 56.937 58.100 -0.103 0.000 1.150 256 Y CB 1.036 39.400 38.460 -0.159 0.000 1.200 256 Y HN 0.252 nan 8.280 nan 0.000 0.472 257 E N 2.331 122.581 120.200 0.084 0.000 2.290 257 E HA 0.377 4.729 4.350 0.003 0.000 0.277 257 E C -1.454 175.137 176.600 -0.016 0.000 1.035 257 E CA -0.347 56.062 56.400 0.014 0.000 0.873 257 E CB 0.683 30.385 29.700 0.004 0.000 1.029 257 E HN 0.455 nan 8.360 nan 0.000 0.419 258 V N 5.381 125.273 119.914 -0.036 0.000 2.347 258 V HA 0.365 4.487 4.120 0.003 0.000 0.280 258 V C 0.015 176.085 176.094 -0.041 0.000 1.021 258 V CA -0.356 61.909 62.300 -0.058 0.000 0.847 258 V CB 1.223 33.000 31.823 -0.076 0.000 0.990 258 V HN 0.868 nan 8.190 nan 0.000 0.444 259 T N 0.982 115.512 114.554 -0.040 0.000 2.654 259 T HA 0.546 4.898 4.350 0.003 0.000 0.289 259 T C -0.049 174.631 174.700 -0.032 0.000 1.062 259 T CA -0.646 61.436 62.100 -0.030 0.000 1.041 259 T CB 1.744 70.598 68.868 -0.023 0.000 1.417 259 T HN 0.661 nan 8.240 nan 0.000 0.510 260 T N -0.990 113.548 114.554 -0.027 0.000 2.922 260 T HA 0.431 4.783 4.350 0.003 0.000 0.285 260 T C 1.178 175.844 174.700 -0.057 0.000 1.005 260 T CA -0.733 61.348 62.100 -0.032 0.000 1.061 260 T CB 1.062 69.921 68.868 -0.014 0.000 1.007 260 T HN 0.537 nan 8.240 nan 0.000 0.502 261 M N 1.132 120.666 119.600 -0.111 0.000 2.213 261 M HA -0.032 4.450 4.480 0.003 0.000 0.263 261 M C 1.291 177.449 176.300 -0.236 0.000 1.062 261 M CA 1.630 56.786 55.300 -0.240 0.000 1.105 261 M CB -1.023 31.293 32.600 -0.473 0.000 1.385 261 M HN 0.707 nan 8.290 nan 0.000 0.417 262 D N 0.102 120.460 120.400 -0.070 0.000 2.265 262 D HA -0.145 4.497 4.640 0.003 0.000 0.208 262 D C 1.845 178.168 176.300 0.038 0.000 0.977 262 D CA 1.015 55.058 54.000 0.073 0.000 0.871 262 D CB 0.034 40.880 40.800 0.076 0.000 0.925 262 D HN 0.474 nan 8.370 nan 0.000 0.485 263 E N -0.299 119.904 120.200 0.005 0.000 2.175 263 E HA 0.166 4.518 4.350 0.003 0.000 0.195 263 E C 2.062 178.675 176.600 0.023 0.000 0.934 263 E CA 0.519 56.928 56.400 0.014 0.000 0.870 263 E CB -0.424 29.279 29.700 0.005 0.000 0.838 263 E HN 0.122 nan 8.360 nan 0.000 0.474 264 A N 1.783 124.610 122.820 0.011 0.000 1.940 264 A HA -0.212 4.110 4.320 0.003 0.000 0.219 264 A C 2.586 180.260 177.584 0.150 0.000 1.176 264 A CA 1.813 53.873 52.037 0.039 0.000 0.631 264 A CB -1.289 17.717 19.000 0.010 0.000 0.814 264 A HN 0.498 nan 8.150 nan 0.000 0.446 265 C N -0.012 119.377 119.300 0.149 0.000 2.398 265 C HA -0.158 4.304 4.460 0.003 0.000 0.279 265 C C 2.254 177.388 174.990 0.241 0.000 1.250 265 C CA 1.287 60.423 59.018 0.198 0.000 1.786 265 C CB -1.424 26.264 27.740 -0.086 0.000 2.018 265 C HN 0.618 nan 8.230 nan 0.000 0.494 266 K N 0.918 121.404 120.400 0.143 0.000 2.432 266 K HA -0.004 4.318 4.320 0.003 0.000 0.196 266 K C 1.887 178.561 176.600 0.125 0.000 1.038 266 K CA 1.275 57.637 56.287 0.125 0.000 0.986 266 K CB -0.092 32.456 32.500 0.080 0.000 0.782 266 K HN 0.741 nan 8.250 nan 0.000 0.485 267 E N 0.946 121.215 120.200 0.114 0.000 2.421 267 E HA 0.050 4.402 4.350 0.003 0.000 0.209 267 E C 0.617 177.221 176.600 0.006 0.000 0.871 267 E CA -0.180 56.252 56.400 0.054 0.000 1.064 267 E CB 0.502 30.212 29.700 0.017 0.000 1.075 267 E HN 0.238 nan 8.360 nan 0.000 0.513 268 G N 0.675 109.449 108.800 -0.045 0.000 2.491 268 G HA2 -0.046 3.916 3.960 0.003 0.000 0.238 268 G HA3 -0.046 3.916 3.960 0.003 0.000 0.238 268 G C 0.275 175.043 174.900 -0.219 0.000 1.277 268 G CA -0.279 44.570 45.100 -0.417 0.000 0.851 268 G HN 0.155 nan 8.290 nan 0.000 0.573 269 N N -0.031 118.517 118.700 -0.253 0.000 2.397 269 N HA 0.145 4.887 4.740 0.003 0.000 0.190 269 N C 0.170 175.646 175.510 -0.056 0.000 1.099 269 N CA 0.333 53.348 53.050 -0.059 0.000 0.876 269 N CB 0.797 39.257 38.487 -0.045 0.000 1.143 269 N HN 0.421 nan 8.380 nan 0.000 0.468 270 I N 0.725 121.145 120.570 -0.249 0.000 2.534 270 I HA 0.298 4.470 4.170 0.003 0.000 0.288 270 I C -1.439 174.470 176.117 -0.347 0.000 1.077 270 I CA -0.581 60.639 61.300 -0.134 0.000 1.051 270 I CB 1.829 39.784 38.000 -0.076 0.000 1.234 270 I HN -0.253 nan 8.210 nan 0.000 0.425 271 F N 5.967 125.916 119.950 -0.001 0.000 2.426 271 F HA 0.592 5.121 4.527 0.003 0.000 0.348 271 F C -0.215 175.578 175.800 -0.013 0.000 1.124 271 F CA -0.854 57.130 58.000 -0.027 0.000 1.008 271 F CB 1.809 40.773 39.000 -0.059 0.000 1.139 271 F HN -0.047 nan 8.300 nan 0.000 0.452 272 V N 1.727 121.701 119.914 0.101 0.000 2.483 272 V HA 0.459 4.581 4.120 0.003 0.000 0.297 272 V C -0.333 175.797 176.094 0.060 0.000 1.027 272 V CA -0.983 61.360 62.300 0.071 0.000 0.855 272 V CB 1.813 33.657 31.823 0.034 0.000 0.995 272 V HN 0.777 nan 8.190 nan 0.000 0.424 273 T N -0.416 114.175 114.554 0.061 0.000 2.781 273 T HA 0.329 4.681 4.350 0.003 0.000 0.305 273 T C 0.725 175.451 174.700 0.043 0.000 1.001 273 T CA 0.113 62.241 62.100 0.046 0.000 0.950 273 T CB 0.961 69.855 68.868 0.043 0.000 0.955 273 T HN 0.852 nan 8.240 nan 0.000 0.471 274 T N -0.046 114.529 114.554 0.035 0.000 3.145 274 T HA 0.221 4.573 4.350 0.003 0.000 0.255 274 T C 0.693 175.415 174.700 0.037 0.000 1.039 274 T CA -0.331 61.788 62.100 0.033 0.000 0.928 274 T CB -0.201 68.676 68.868 0.015 0.000 1.029 274 T HN 0.553 nan 8.240 nan 0.000 0.554 275 T N 1.025 115.603 114.554 0.041 0.000 2.816 275 T HA 0.545 4.897 4.350 0.003 0.000 0.282 275 T C 1.212 175.946 174.700 0.056 0.000 0.993 275 T CA -0.134 61.992 62.100 0.044 0.000 0.994 275 T CB 1.114 70.004 68.868 0.037 0.000 1.025 275 T HN 0.349 nan 8.240 nan 0.000 0.529 276 G N -0.561 108.272 108.800 0.054 0.000 3.774 276 G HA2 0.341 4.303 3.960 0.003 0.000 0.287 276 G HA3 0.341 4.303 3.960 0.003 0.000 0.287 276 G C 0.128 175.053 174.900 0.042 0.000 1.030 276 G CA -0.176 44.961 45.100 0.062 0.000 0.824 276 G HN 0.793 nan 8.290 nan 0.000 0.518 277 C N 1.051 120.375 119.300 0.039 0.000 2.470 277 C HA 0.791 5.253 4.460 0.003 0.000 0.341 277 C C 0.860 175.869 174.990 0.032 0.000 1.190 277 C CA -0.628 58.406 59.018 0.027 0.000 1.904 277 C CB 1.011 28.767 27.740 0.026 0.000 2.354 277 C HN 0.408 nan 8.230 nan 0.000 0.509 278 V N 2.118 122.046 119.914 0.023 0.000 3.083 278 V HA 0.499 4.621 4.120 0.003 0.000 0.306 278 V C -0.054 176.052 176.094 0.020 0.000 1.077 278 V CA -0.153 62.161 62.300 0.023 0.000 1.073 278 V CB 0.813 32.645 31.823 0.015 0.000 1.081 278 V HN 0.971 nan 8.190 nan 0.000 0.474 279 D N 0.184 120.595 120.400 0.019 0.000 2.699 279 D HA -0.167 4.475 4.640 0.003 0.000 0.239 279 D C 0.592 176.903 176.300 0.018 0.000 1.136 279 D CA 0.758 54.765 54.000 0.012 0.000 0.668 279 D CB -0.758 40.045 40.800 0.006 0.000 1.060 279 D HN 0.510 nan 8.370 nan 0.000 0.429 280 I N -0.511 120.064 120.570 0.009 0.000 2.494 280 I HA 0.056 4.228 4.170 0.003 0.000 0.250 280 I C 1.456 177.546 176.117 -0.046 0.000 1.112 280 I CA 0.820 62.114 61.300 -0.010 0.000 1.438 280 I CB 0.012 38.004 38.000 -0.013 0.000 1.111 280 I HN 0.137 nan 8.210 nan 0.000 0.431 281 I N 2.720 123.246 120.570 -0.073 0.000 2.420 281 I HA 0.231 4.403 4.170 0.003 0.000 0.282 281 I C -0.788 175.194 176.117 -0.225 0.000 1.019 281 I CA -0.425 60.762 61.300 -0.190 0.000 1.130 281 I CB 1.602 39.349 38.000 -0.422 0.000 1.262 281 I HN -0.124 nan 8.210 nan 0.000 0.454 282 L N 3.942 125.057 121.223 -0.179 0.000 2.397 282 L HA 0.565 4.907 4.340 0.003 0.000 0.266 282 L C 1.705 178.166 176.870 -0.681 0.000 1.040 282 L CA -0.132 54.469 54.840 -0.398 0.000 0.800 282 L CB 0.604 42.401 42.059 -0.435 0.000 1.324 282 L HN 0.553 nan 8.230 nan 0.000 0.469 283 G N -0.246 107.969 108.800 -0.974 0.000 2.448 283 G HA2 -0.222 3.740 3.960 0.003 0.000 0.219 283 G HA3 -0.222 3.740 3.960 0.003 0.000 0.219 283 G C 1.477 175.744 174.900 -1.055 0.000 1.127 283 G CA 0.833 44.724 45.100 -2.015 0.000 0.766 283 G HN 0.726 nan 8.290 nan 0.000 0.552 284 R N -0.488 119.561 120.500 -0.752 0.000 2.193 284 R HA -0.036 4.306 4.340 0.003 0.000 0.229 284 R C 1.880 177.892 176.300 -0.480 0.000 1.110 284 R CA 1.825 57.612 56.100 -0.522 0.000 0.988 284 R CB -0.611 29.373 30.300 -0.525 0.000 0.871 284 R HN 0.546 nan 8.270 nan 0.000 0.458 285 H N -1.379 117.436 119.070 -0.426 0.000 2.439 285 H HA 0.137 4.694 4.556 0.003 0.000 0.299 285 H C 1.360 176.427 175.328 -0.435 0.000 1.033 285 H CA 0.727 56.517 56.048 -0.430 0.000 1.348 285 H CB -0.015 29.406 29.762 -0.569 0.000 1.449 285 H HN 0.028 nan 8.280 nan 0.000 0.544 286 F N 1.903 121.616 119.950 -0.394 0.000 2.091 286 F HA -0.184 4.345 4.527 0.003 0.000 0.299 286 F C 2.085 177.793 175.800 -0.154 0.000 1.103 286 F CA 1.492 59.287 58.000 -0.341 0.000 1.228 286 F CB -0.399 38.269 39.000 -0.553 0.000 0.984 286 F HN 0.195 nan 8.300 nan 0.000 0.477 287 E N -0.967 119.234 120.200 0.001 0.000 2.463 287 E HA -0.223 4.129 4.350 0.003 0.000 0.201 287 E C 1.615 178.239 176.600 0.040 0.000 1.045 287 E CA 0.637 57.098 56.400 0.101 0.000 0.872 287 E CB -0.122 29.637 29.700 0.097 0.000 0.797 287 E HN 0.335 nan 8.360 nan 0.000 0.538 288 Q N -0.613 119.196 119.800 0.015 0.000 2.217 288 Q HA 0.218 4.560 4.340 0.003 0.000 0.217 288 Q C -0.044 176.014 176.000 0.096 0.000 0.844 288 Q CA -0.030 55.795 55.803 0.036 0.000 0.957 288 Q CB 0.618 29.368 28.738 0.020 0.000 1.127 288 Q HN 0.129 nan 8.270 nan 0.000 0.503 289 M N 1.068 120.733 119.600 0.109 0.000 2.242 289 M HA 0.139 4.621 4.480 0.003 0.000 0.344 289 M C -0.010 176.481 176.300 0.319 0.000 1.140 289 M CA 0.177 55.581 55.300 0.174 0.000 1.160 289 M CB 0.715 33.366 32.600 0.086 0.000 1.491 289 M HN -0.131 nan 8.290 nan 0.000 0.459 290 K N 1.217 121.772 120.400 0.258 0.000 2.230 290 K HA 0.029 4.351 4.320 0.003 0.000 0.253 290 K C -0.590 176.008 176.600 -0.003 0.000 1.008 290 K CA -0.308 56.058 56.287 0.131 0.000 0.910 290 K CB 0.207 32.757 32.500 0.082 0.000 0.994 290 K HN 0.544 nan 8.250 nan 0.000 0.495 291 D N 1.117 121.291 120.400 -0.377 0.000 2.472 291 D HA -0.081 4.561 4.640 0.003 0.000 0.237 291 D C -0.339 175.932 176.300 -0.049 0.000 1.141 291 D CA 0.779 54.610 54.000 -0.283 0.000 0.875 291 D CB 0.286 40.863 40.800 -0.372 0.000 1.192 291 D HN 0.446 nan 8.370 nan 0.000 0.450 292 D N 1.142 121.560 120.400 0.029 0.000 2.772 292 D HA -0.189 4.453 4.640 0.003 0.000 0.233 292 D C -0.853 175.504 176.300 0.096 0.000 1.143 292 D CA 0.944 54.981 54.000 0.062 0.000 0.700 292 D CB -1.224 39.595 40.800 0.030 0.000 1.076 292 D HN 0.497 nan 8.370 nan 0.000 0.430 293 A N 0.476 123.384 122.820 0.147 0.000 2.409 293 A HA 0.467 4.789 4.320 0.003 0.000 0.267 293 A C 0.772 178.492 177.584 0.227 0.000 1.127 293 A CA -0.157 52.012 52.037 0.219 0.000 0.795 293 A CB 0.415 19.601 19.000 0.310 0.000 1.061 293 A HN 0.343 nan 8.150 nan 0.000 0.502 294 I N 3.741 124.438 120.570 0.212 0.000 2.308 294 I HA 0.173 4.345 4.170 0.003 0.000 0.293 294 I C -0.536 175.732 176.117 0.252 0.000 1.078 294 I CA -0.053 61.357 61.300 0.184 0.000 1.292 294 I CB 0.919 38.986 38.000 0.112 0.000 1.423 294 I HN 0.293 nan 8.210 nan 0.000 0.493 295 V N 6.800 126.858 119.914 0.240 0.000 2.459 295 V HA 0.510 4.632 4.120 0.003 0.000 0.295 295 V C -0.088 176.111 176.094 0.175 0.000 1.029 295 V CA -0.429 62.016 62.300 0.242 0.000 0.874 295 V CB 1.487 33.450 31.823 0.232 0.000 0.985 295 V HN 0.968 nan 8.190 nan 0.000 0.438 296 C N 2.862 122.253 119.300 0.152 0.000 3.285 296 C HA 0.837 5.299 4.460 0.003 0.000 0.325 296 C C -0.908 174.139 174.990 0.095 0.000 1.304 296 C CA -1.041 58.044 59.018 0.111 0.000 1.319 296 C CB 1.196 28.989 27.740 0.088 0.000 1.640 296 C HN 0.869 nan 8.230 nan 0.000 0.477 297 N N -0.114 118.635 118.700 0.080 0.000 2.272 297 N HA 0.712 5.454 4.740 0.003 0.000 0.305 297 N C -0.566 174.978 175.510 0.056 0.000 1.103 297 N CA -0.778 52.313 53.050 0.070 0.000 0.791 297 N CB 1.836 40.367 38.487 0.074 0.000 1.356 297 N HN 0.928 nan 8.380 nan 0.000 0.486 298 I N 0.564 121.165 120.570 0.052 0.000 4.439 298 I HA 0.471 4.643 4.170 0.003 0.000 0.331 298 I C 0.539 176.685 176.117 0.048 0.000 1.345 298 I CA -0.321 61.004 61.300 0.043 0.000 1.193 298 I CB 0.154 38.182 38.000 0.048 0.000 1.221 298 I HN 0.664 nan 8.210 nan 0.000 0.429 299 G N -0.244 108.592 108.800 0.059 0.000 2.406 299 G HA2 0.010 3.972 3.960 0.003 0.000 0.251 299 G HA3 0.010 3.972 3.960 0.003 0.000 0.251 299 G C 0.474 175.422 174.900 0.080 0.000 1.271 299 G CA 0.232 45.379 45.100 0.078 0.000 0.859 299 G HN 0.433 nan 8.290 nan 0.000 0.540 300 H N 2.442 121.495 119.070 -0.029 0.000 2.394 300 H HA -0.208 4.350 4.556 0.003 0.000 0.289 300 H C 0.444 175.694 175.328 -0.130 0.000 1.082 300 H CA 1.812 57.782 56.048 -0.129 0.000 1.140 300 H CB -0.362 29.233 29.762 -0.278 0.000 1.390 300 H HN 0.357 nan 8.280 nan 0.000 0.579 301 F N 1.465 121.421 119.950 0.011 0.000 2.429 301 F HA 0.107 4.636 4.527 0.003 0.000 0.348 301 F C 0.472 176.255 175.800 -0.029 0.000 1.109 301 F CA -0.448 57.508 58.000 -0.073 0.000 1.232 301 F CB 0.464 39.483 39.000 0.032 0.000 1.157 301 F HN 0.380 nan 8.300 nan 0.000 0.564 302 D N 2.747 123.257 120.400 0.184 0.000 2.517 302 D HA 0.137 4.779 4.640 0.003 0.000 0.220 302 D C 0.497 176.860 176.300 0.105 0.000 1.158 302 D CA -0.029 54.041 54.000 0.117 0.000 0.992 302 D CB 0.556 41.413 40.800 0.095 0.000 1.058 302 D HN 0.402 nan 8.370 nan 0.000 0.516 303 V N -1.116 118.861 119.914 0.105 0.000 3.398 303 V HA 0.102 4.224 4.120 0.003 0.000 0.298 303 V C 1.473 177.603 176.094 0.060 0.000 1.496 303 V CA -0.159 62.182 62.300 0.069 0.000 1.044 303 V CB 0.158 32.014 31.823 0.055 0.000 0.880 303 V HN 0.275 nan 8.190 nan 0.000 0.443 304 E N 2.081 122.321 120.200 0.067 0.000 2.060 304 E HA 0.161 4.513 4.350 0.003 0.000 0.189 304 E C 0.594 177.219 176.600 0.042 0.000 0.974 304 E CA 0.678 57.107 56.400 0.049 0.000 0.808 304 E CB 0.175 29.904 29.700 0.049 0.000 0.768 304 E HN 0.608 nan 8.360 nan 0.000 0.453 305 I N 2.596 123.205 120.570 0.066 0.000 2.365 305 I HA 0.083 4.255 4.170 0.003 0.000 0.291 305 I C -0.173 176.030 176.117 0.142 0.000 1.004 305 I CA -0.615 60.740 61.300 0.091 0.000 1.311 305 I CB 1.027 39.108 38.000 0.135 0.000 1.401 305 I HN -0.177 nan 8.210 nan 0.000 0.491 306 D N 5.821 126.336 120.400 0.192 0.000 2.517 306 D HA 0.153 4.795 4.640 0.003 0.000 0.220 306 D C 0.855 177.316 176.300 0.267 0.000 1.158 306 D CA -0.018 54.110 54.000 0.213 0.000 0.992 306 D CB 0.765 41.676 40.800 0.185 0.000 1.058 306 D HN 0.283 nan 8.370 nan 0.000 0.516 307 V N 3.263 123.272 119.914 0.157 0.000 2.548 307 V HA -0.211 3.911 4.120 0.003 0.000 0.249 307 V C 2.104 178.228 176.094 0.049 0.000 1.055 307 V CA 1.217 63.549 62.300 0.054 0.000 1.065 307 V CB -0.407 31.461 31.823 0.074 0.000 0.681 307 V HN 0.374 nan 8.190 nan 0.000 0.462 308 K N 0.035 120.495 120.400 0.100 0.000 2.044 308 K HA -0.269 4.053 4.320 0.003 0.000 0.210 308 K C 1.722 178.372 176.600 0.082 0.000 1.049 308 K CA 2.141 58.479 56.287 0.085 0.000 0.927 308 K CB -0.851 31.703 32.500 0.090 0.000 0.713 308 K HN 0.620 nan 8.250 nan 0.000 0.443 309 W N 1.347 122.617 121.300 -0.051 0.000 2.318 309 W HA -0.182 4.480 4.660 0.003 0.000 0.313 309 W C 1.594 178.012 176.519 -0.169 0.000 1.221 309 W CA 1.478 58.781 57.345 -0.069 0.000 1.266 309 W CB -0.241 29.213 29.460 -0.011 0.000 1.150 309 W HN 0.011 nan 8.180 nan 0.000 0.496 310 L N 0.783 122.023 121.223 0.027 0.000 2.012 310 L HA -0.312 4.030 4.340 0.003 0.000 0.210 310 L C 2.192 178.929 176.870 -0.222 0.000 1.073 310 L CA 1.713 56.330 54.840 -0.372 0.000 0.748 310 L CB -0.872 40.602 42.059 -0.976 0.000 0.891 310 L HN 0.071 nan 8.230 nan 0.000 0.431 311 N N -0.270 118.406 118.700 -0.040 0.000 2.396 311 N HA -0.143 4.599 4.740 0.003 0.000 0.180 311 N C 1.370 176.845 175.510 -0.058 0.000 1.028 311 N CA 1.005 54.104 53.050 0.083 0.000 0.893 311 N CB 0.039 38.590 38.487 0.106 0.000 0.967 311 N HN 0.489 nan 8.380 nan 0.000 0.440 312 E N -0.494 119.603 120.200 -0.171 0.000 2.476 312 E HA 0.192 4.544 4.350 0.003 0.000 0.199 312 E C 0.549 176.927 176.600 -0.370 0.000 1.021 312 E CA 0.036 56.308 56.400 -0.214 0.000 0.907 312 E CB 0.362 29.960 29.700 -0.170 0.000 0.974 312 E HN 0.329 nan 8.360 nan 0.000 0.489 313 N N 0.174 118.509 118.700 -0.608 0.000 2.145 313 N HA 0.140 4.882 4.740 0.003 0.000 0.219 313 N C -0.033 175.159 175.510 -0.530 0.000 1.266 313 N CA -0.046 52.546 53.050 -0.764 0.000 0.902 313 N CB 1.274 38.779 38.487 -1.638 0.000 1.078 313 N HN -0.062 nan 8.380 nan 0.000 0.513 314 A N 0.783 123.397 122.820 -0.343 0.000 2.386 314 A HA 0.246 4.568 4.320 0.003 0.000 0.248 314 A C 1.455 178.990 177.584 -0.083 0.000 1.082 314 A CA -0.166 51.797 52.037 -0.123 0.000 0.789 314 A CB 0.779 19.846 19.000 0.112 0.000 1.025 314 A HN -0.036 nan 8.150 nan 0.000 0.490 315 V N 0.569 120.460 119.914 -0.038 0.000 2.591 315 V HA 0.052 4.174 4.120 0.003 0.000 0.249 315 V C 0.960 177.038 176.094 -0.027 0.000 1.053 315 V CA 2.137 64.417 62.300 -0.032 0.000 1.068 315 V CB -0.409 31.408 31.823 -0.010 0.000 0.689 315 V HN 0.929 nan 8.190 nan 0.000 0.462 316 E N -0.253 119.938 120.200 -0.015 0.000 2.378 316 E HA 0.356 4.708 4.350 0.003 0.000 0.283 316 E C -1.208 175.346 176.600 -0.076 0.000 0.979 316 E CA -0.707 55.670 56.400 -0.040 0.000 0.795 316 E CB 1.814 31.494 29.700 -0.033 0.000 1.221 316 E HN 0.171 nan 8.360 nan 0.000 0.428 317 K N 3.080 123.387 120.400 -0.155 0.000 2.413 317 K HA 0.543 4.865 4.320 0.003 0.000 0.257 317 K C -1.880 174.565 176.600 -0.259 0.000 0.946 317 K CA -0.593 55.485 56.287 -0.348 0.000 0.823 317 K CB 1.734 33.965 32.500 -0.450 0.000 1.109 317 K HN 0.209 nan 8.250 nan 0.000 0.427 318 V N 4.158 123.918 119.914 -0.257 0.000 2.656 318 V HA 0.318 4.440 4.120 0.003 0.000 0.307 318 V C -0.654 175.344 176.094 -0.159 0.000 1.051 318 V CA -1.068 61.138 62.300 -0.157 0.000 0.893 318 V CB 1.773 33.540 31.823 -0.093 0.000 0.999 318 V HN 0.900 nan 8.190 nan 0.000 0.426 319 N N 4.620 123.251 118.700 -0.115 0.000 2.439 319 N HA 0.191 4.933 4.740 0.003 0.000 0.249 319 N C 0.562 176.039 175.510 -0.055 0.000 1.003 319 N CA -0.585 52.412 53.050 -0.089 0.000 0.942 319 N CB 1.344 39.788 38.487 -0.072 0.000 1.115 319 N HN 0.517 nan 8.380 nan 0.000 0.505 320 I N 2.725 123.269 120.570 -0.043 0.000 2.202 320 I HA -0.141 4.031 4.170 0.003 0.000 0.242 320 I C 1.150 177.253 176.117 -0.023 0.000 1.091 320 I CA 1.605 62.889 61.300 -0.026 0.000 1.368 320 I CB -1.059 36.932 38.000 -0.015 0.000 1.058 320 I HN 0.712 nan 8.210 nan 0.000 0.410 321 K N -0.334 120.050 120.400 -0.026 0.000 2.672 321 K HA 0.353 4.675 4.320 0.003 0.000 0.295 321 K C -3.161 173.418 176.600 -0.035 0.000 1.042 321 K CA -1.410 54.863 56.287 -0.024 0.000 0.869 321 K CB 0.986 33.476 32.500 -0.018 0.000 1.541 321 K HN -0.344 nan 8.250 nan 0.000 0.396 322 P HA -0.027 nan 4.420 nan 0.000 0.260 322 P C -0.933 176.305 177.300 -0.103 0.000 1.172 322 P CA 0.916 63.981 63.100 -0.059 0.000 0.760 322 P CB 0.225 31.904 31.700 -0.034 0.000 0.773 323 Q N -0.443 119.260 119.800 -0.161 0.000 2.503 323 Q HA -0.132 4.210 4.340 0.003 0.000 0.267 323 Q C -0.886 175.058 176.000 -0.093 0.000 1.030 323 Q CA 0.904 56.585 55.803 -0.204 0.000 1.041 323 Q CB -1.970 26.605 28.738 -0.271 0.000 1.406 323 Q HN 0.267 nan 8.270 nan 0.000 0.524 324 V N 0.751 120.633 119.914 -0.054 0.000 2.559 324 V HA 0.428 4.550 4.120 0.003 0.000 0.289 324 V C -0.727 175.360 176.094 -0.010 0.000 1.036 324 V CA -0.853 61.440 62.300 -0.013 0.000 0.887 324 V CB 2.019 33.835 31.823 -0.012 0.000 1.022 324 V HN 0.073 nan 8.190 nan 0.000 0.442 325 D N 3.229 123.643 120.400 0.024 0.000 2.505 325 D HA 0.480 5.122 4.640 0.003 0.000 0.249 325 D C -0.292 176.019 176.300 0.017 0.000 1.082 325 D CA -0.610 53.366 54.000 -0.041 0.000 0.839 325 D CB 2.752 43.491 40.800 -0.103 0.000 1.317 325 D HN 0.360 nan 8.370 nan 0.000 0.497 326 R N 2.339 122.800 120.500 -0.064 0.000 2.247 326 R HA 0.278 4.620 4.340 0.003 0.000 0.329 326 R C -0.894 175.390 176.300 -0.028 0.000 1.014 326 R CA -0.458 55.658 56.100 0.026 0.000 0.907 326 R CB 0.067 30.376 30.300 0.015 0.000 1.146 326 R HN 0.285 nan 8.270 nan 0.000 0.499 327 Y N 2.939 123.239 120.300 -0.001 0.000 2.300 327 Y HA 0.287 4.839 4.550 0.003 0.000 0.328 327 Y C -0.047 175.857 175.900 0.008 0.000 1.270 327 Y CA -0.646 57.445 58.100 -0.015 0.000 1.352 327 Y CB 0.931 39.363 38.460 -0.046 0.000 1.286 327 Y HN 0.361 nan 8.280 nan 0.000 0.536 328 L N 3.576 124.894 121.223 0.158 0.000 2.372 328 L HA 0.487 4.829 4.340 0.003 0.000 0.273 328 L C -1.417 175.512 176.870 0.098 0.000 0.989 328 L CA -0.563 54.343 54.840 0.110 0.000 0.841 328 L CB 0.442 42.535 42.059 0.057 0.000 1.225 328 L HN 0.540 nan 8.230 nan 0.000 0.414 329 L N 4.376 125.672 121.223 0.121 0.000 2.439 329 L HA 0.340 4.682 4.340 0.003 0.000 0.261 329 L C 1.302 178.210 176.870 0.063 0.000 1.153 329 L CA -0.560 54.338 54.840 0.096 0.000 0.808 329 L CB 0.810 42.970 42.059 0.168 0.000 1.126 329 L HN 0.663 nan 8.230 nan 0.000 0.460 330 K N 0.943 121.360 120.400 0.029 0.000 2.442 330 K HA -0.155 4.167 4.320 0.003 0.000 0.199 330 K C 1.125 177.737 176.600 0.020 0.000 1.044 330 K CA 1.108 57.403 56.287 0.014 0.000 0.941 330 K CB -0.244 32.253 32.500 -0.005 0.000 0.759 330 K HN 0.571 nan 8.250 nan 0.000 0.472 331 N N -0.330 118.383 118.700 0.023 0.000 2.336 331 N HA 0.010 4.752 4.740 0.003 0.000 0.189 331 N C 1.074 176.590 175.510 0.011 0.000 1.113 331 N CA 0.853 53.885 53.050 -0.029 0.000 0.858 331 N CB 0.629 39.037 38.487 -0.131 0.000 0.970 331 N HN 0.208 nan 8.380 nan 0.000 0.471 332 G N -0.717 108.133 108.800 0.084 0.000 2.217 332 G HA2 -0.266 3.696 3.960 0.003 0.000 0.246 332 G HA3 -0.266 3.696 3.960 0.003 0.000 0.246 332 G C -0.216 174.835 174.900 0.251 0.000 0.990 332 G CA 0.093 45.279 45.100 0.143 0.000 0.627 332 G HN 0.620 nan 8.290 nan 0.000 0.522 333 H N 0.442 119.556 119.070 0.075 0.000 2.629 333 H HA 0.552 5.110 4.556 0.003 0.000 0.357 333 H C 0.573 175.960 175.328 0.098 0.000 1.121 333 H CA -0.375 55.725 56.048 0.087 0.000 1.406 333 H CB 0.791 30.613 29.762 0.100 0.000 1.456 333 H HN 0.123 nan 8.280 nan 0.000 0.579 334 R N 1.487 122.092 120.500 0.175 0.000 2.598 334 R HA 0.371 4.713 4.340 0.003 0.000 0.279 334 R C -0.864 175.538 176.300 0.169 0.000 0.984 334 R CA -0.496 55.694 56.100 0.149 0.000 0.999 334 R CB 0.882 31.240 30.300 0.097 0.000 1.114 334 R HN 0.450 nan 8.270 nan 0.000 0.493 335 I N 4.080 124.764 120.570 0.191 0.000 2.497 335 I HA 0.295 4.467 4.170 0.003 0.000 0.284 335 I C -0.514 175.736 176.117 0.223 0.000 1.060 335 I CA -0.520 60.898 61.300 0.197 0.000 1.071 335 I CB 1.562 39.651 38.000 0.149 0.000 1.216 335 I HN 0.567 nan 8.210 nan 0.000 0.442 336 I N 6.226 126.910 120.570 0.190 0.000 2.281 336 I HA 0.229 4.401 4.170 0.003 0.000 0.293 336 I C 0.117 176.345 176.117 0.185 0.000 1.085 336 I CA -0.249 61.158 61.300 0.177 0.000 1.257 336 I CB 0.913 38.985 38.000 0.121 0.000 1.430 336 I HN 0.288 nan 8.210 nan 0.000 0.489 337 L N 7.676 129.037 121.223 0.230 0.000 2.276 337 L HA 0.495 4.837 4.340 0.003 0.000 0.286 337 L C -0.539 176.419 176.870 0.147 0.000 1.061 337 L CA -0.492 54.465 54.840 0.194 0.000 0.807 337 L CB 1.213 43.410 42.059 0.231 0.000 1.177 337 L HN 0.536 nan 8.230 nan 0.000 0.429 338 L N 4.947 126.234 121.223 0.108 0.000 2.325 338 L HA 0.438 4.780 4.340 0.003 0.000 0.278 338 L C 1.141 178.028 176.870 0.030 0.000 1.023 338 L CA -0.508 54.366 54.840 0.056 0.000 0.811 338 L CB 1.551 43.640 42.059 0.050 0.000 1.249 338 L HN 0.856 nan 8.230 nan 0.000 0.431 339 A N 2.053 124.847 122.820 -0.042 0.000 2.774 339 A HA -0.258 4.064 4.320 0.003 0.000 0.290 339 A C 0.936 178.502 177.584 -0.030 0.000 1.484 339 A CA 1.370 53.334 52.037 -0.122 0.000 0.863 339 A CB -1.828 17.134 19.000 -0.063 0.000 0.989 339 A HN 0.992 nan 8.150 nan 0.000 0.554 340 E N -3.970 116.249 120.200 0.031 0.000 2.660 340 E HA -0.306 4.046 4.350 0.003 0.000 0.260 340 E C 1.350 178.036 176.600 0.144 0.000 1.122 340 E CA 1.400 57.873 56.400 0.121 0.000 0.755 340 E CB -1.810 27.995 29.700 0.176 0.000 1.345 340 E HN 2.490 nan 8.360 nan 0.000 0.421 341 G N -0.231 108.641 108.800 0.121 0.000 2.234 341 G HA2 -0.331 3.631 3.960 0.003 0.000 0.235 341 G HA3 -0.331 3.631 3.960 0.003 0.000 0.235 341 G C 0.406 175.373 174.900 0.112 0.000 0.997 341 G CA 0.345 45.516 45.100 0.119 0.000 0.623 341 G HN 0.199 nan 8.290 nan 0.000 0.514 342 R N -0.000 120.582 120.500 0.138 0.000 2.649 342 R HA 0.488 4.830 4.340 0.003 0.000 0.270 342 R C 0.569 176.918 176.300 0.082 0.000 1.105 342 R CA -0.875 55.302 56.100 0.129 0.000 1.193 342 R CB 0.176 30.626 30.300 0.250 0.000 1.120 342 R HN 0.187 nan 8.270 nan 0.000 0.561 343 L N 1.243 122.488 121.223 0.037 0.000 2.693 343 L HA -0.152 4.190 4.340 0.003 0.000 0.292 343 L C 1.521 178.398 176.870 0.011 0.000 1.243 343 L CA 0.729 55.569 54.840 0.000 0.000 0.903 343 L CB 0.112 42.132 42.059 -0.066 0.000 1.160 343 L HN 0.559 nan 8.230 nan 0.000 0.496 344 V N 4.539 124.460 119.914 0.012 0.000 2.500 344 V HA -0.108 4.014 4.120 0.003 0.000 0.243 344 V C 2.002 178.097 176.094 0.001 0.000 1.039 344 V CA 1.375 63.683 62.300 0.014 0.000 1.053 344 V CB -0.215 31.626 31.823 0.031 0.000 0.695 344 V HN 1.100 nan 8.190 nan 0.000 0.463 345 N N 0.576 119.274 118.700 -0.003 0.000 2.166 345 N HA -0.163 4.579 4.740 0.003 0.000 0.186 345 N C 1.648 177.138 175.510 -0.034 0.000 1.019 345 N CA 1.990 55.038 53.050 -0.002 0.000 0.856 345 N CB -0.557 37.939 38.487 0.015 0.000 0.993 345 N HN 0.503 nan 8.380 nan 0.000 0.426 346 L N -0.366 120.808 121.223 -0.082 0.000 2.298 346 L HA 0.258 4.600 4.340 0.003 0.000 0.209 346 L C 2.542 179.397 176.870 -0.025 0.000 1.084 346 L CA 0.802 55.582 54.840 -0.100 0.000 0.816 346 L CB -0.301 41.601 42.059 -0.261 0.000 0.967 346 L HN 0.279 nan 8.230 nan 0.000 0.460 347 G N -1.650 107.147 108.800 -0.005 0.000 2.464 347 G HA2 -0.146 3.816 3.960 0.003 0.000 0.217 347 G HA3 -0.146 3.816 3.960 0.003 0.000 0.217 347 G C 1.279 176.155 174.900 -0.040 0.000 1.138 347 G CA 0.764 45.875 45.100 0.018 0.000 0.793 347 G HN 0.412 nan 8.290 nan 0.000 0.539 348 C N -0.561 118.723 119.300 -0.027 0.000 3.403 348 C HA 0.766 5.228 4.460 0.003 0.000 0.317 348 C C 1.352 176.341 174.990 -0.002 0.000 1.346 348 C CA 0.036 59.038 59.018 -0.026 0.000 1.743 348 C CB -0.339 27.387 27.740 -0.023 0.000 2.308 348 C HN 0.569 nan 8.230 nan 0.000 0.675 349 A N -0.217 122.607 122.820 0.007 0.000 2.539 349 A HA 0.750 5.072 4.320 0.003 0.000 0.272 349 A C 0.313 177.912 177.584 0.025 0.000 1.286 349 A CA -0.165 51.885 52.037 0.022 0.000 0.792 349 A CB 0.319 19.337 19.000 0.030 0.000 1.355 349 A HN 0.025 nan 8.150 nan 0.000 0.472 350 M N 0.561 120.185 119.600 0.039 0.000 2.494 350 M HA 0.243 4.725 4.480 0.003 0.000 0.232 350 M C 1.019 177.341 176.300 0.037 0.000 1.137 350 M CA 1.147 56.475 55.300 0.046 0.000 1.012 350 M CB -1.122 31.518 32.600 0.066 0.000 1.567 350 M HN 1.442 nan 8.290 nan 0.000 0.486 351 G N 0.490 109.299 108.800 0.016 0.000 2.681 351 G HA2 -0.201 3.761 3.960 0.003 0.000 0.220 351 G HA3 -0.201 3.761 3.960 0.003 0.000 0.220 351 G C -0.629 174.319 174.900 0.080 0.000 1.353 351 G CA -0.688 44.397 45.100 -0.026 0.000 0.872 351 G HN 0.592 nan 8.290 nan 0.000 0.557 352 H N 1.431 120.508 119.070 0.013 0.000 2.871 352 H HA 0.310 4.868 4.556 0.003 0.000 0.355 352 H C -1.657 173.687 175.328 0.026 0.000 1.092 352 H CA -0.427 55.632 56.048 0.018 0.000 1.420 352 H CB 0.428 30.184 29.762 -0.010 0.000 1.400 352 H HN 0.382 nan 8.280 nan 0.000 0.604 353 P HA -0.057 nan 4.420 nan 0.000 0.272 353 P C 0.549 177.917 177.300 0.112 0.000 1.240 353 P CA -0.232 62.946 63.100 0.130 0.000 0.791 353 P CB 0.757 32.533 31.700 0.128 0.000 0.978 354 S N 0.251 116.020 115.700 0.115 0.000 2.368 354 S HA -0.229 4.243 4.470 0.003 0.000 0.225 354 S C 1.824 176.490 174.600 0.110 0.000 1.030 354 S CA 0.927 59.187 58.200 0.100 0.000 0.999 354 S CB -1.549 61.721 63.200 0.116 0.000 0.844 354 S HN 0.402 nan 8.310 nan 0.000 0.459 355 F N 2.160 122.128 119.950 0.029 0.000 2.095 355 F HA -0.066 4.463 4.527 0.003 0.000 0.298 355 F C 2.445 178.225 175.800 -0.034 0.000 1.104 355 F CA 1.461 59.482 58.000 0.034 0.000 1.232 355 F CB -0.700 38.318 39.000 0.030 0.000 0.987 355 F HN 0.158 nan 8.300 nan 0.000 0.475 356 V N 0.219 120.087 119.914 -0.077 0.000 2.667 356 V HA -0.213 3.909 4.120 0.003 0.000 0.252 356 V C 2.123 178.055 176.094 -0.270 0.000 1.065 356 V CA 1.363 63.541 62.300 -0.204 0.000 1.083 356 V CB -0.236 31.569 31.823 -0.029 0.000 0.692 356 V HN 0.303 nan 8.190 nan 0.000 0.468 357 M N -0.621 118.836 119.600 -0.238 0.000 2.476 357 M HA -0.026 4.456 4.480 0.003 0.000 0.262 357 M C 2.357 178.367 176.300 -0.483 0.000 1.079 357 M CA 1.487 56.501 55.300 -0.477 0.000 1.104 357 M CB -1.461 30.827 32.600 -0.521 0.000 1.409 357 M HN 0.437 nan 8.290 nan 0.000 0.467 358 S N 0.382 115.943 115.700 -0.231 0.000 2.423 358 S HA -0.106 4.366 4.470 0.003 0.000 0.231 358 S C 1.693 176.278 174.600 -0.026 0.000 1.014 358 S CA 1.237 59.444 58.200 0.012 0.000 0.965 358 S CB -0.043 63.297 63.200 0.232 0.000 0.785 358 S HN 0.459 nan 8.310 nan 0.000 0.495 359 N N 1.101 119.576 118.700 -0.374 0.000 2.062 359 N HA 0.009 4.751 4.740 0.003 0.000 0.191 359 N C 1.968 177.395 175.510 -0.138 0.000 1.042 359 N CA 1.805 54.627 53.050 -0.380 0.000 0.845 359 N CB -0.484 37.677 38.487 -0.543 0.000 1.024 359 N HN 0.268 nan 8.380 nan 0.000 0.424 360 S N 0.211 115.820 115.700 -0.152 0.000 2.359 360 S HA -0.093 4.379 4.470 0.003 0.000 0.224 360 S C 1.647 176.346 174.600 0.165 0.000 1.035 360 S CA 0.935 59.116 58.200 -0.031 0.000 1.018 360 S CB -0.470 62.667 63.200 -0.106 0.000 0.876 360 S HN 0.246 nan 8.310 nan 0.000 0.448 361 F N 2.072 122.042 119.950 0.032 0.000 2.234 361 F HA -0.022 4.507 4.527 0.003 0.000 0.299 361 F C 2.741 178.569 175.800 0.046 0.000 1.087 361 F CA 0.454 58.479 58.000 0.043 0.000 1.340 361 F CB -1.837 37.181 39.000 0.031 0.000 1.031 361 F HN 0.157 nan 8.300 nan 0.000 0.500 362 T N -0.198 114.494 114.554 0.230 0.000 2.821 362 T HA -0.155 4.197 4.350 0.003 0.000 0.267 362 T C 1.940 176.723 174.700 0.138 0.000 1.046 362 T CA 1.178 63.375 62.100 0.161 0.000 1.139 362 T CB -0.283 68.672 68.868 0.145 0.000 0.871 362 T HN 0.285 nan 8.240 nan 0.000 0.454 363 N N 0.714 119.489 118.700 0.126 0.000 2.223 363 N HA -0.090 4.652 4.740 0.003 0.000 0.185 363 N C 2.051 177.635 175.510 0.122 0.000 1.016 363 N CA 0.814 53.932 53.050 0.112 0.000 0.863 363 N CB -0.046 38.500 38.487 0.098 0.000 0.983 363 N HN 0.379 nan 8.380 nan 0.000 0.429 364 Q N 0.753 120.645 119.800 0.154 0.000 2.079 364 Q HA -0.038 4.304 4.340 0.003 0.000 0.200 364 Q C 2.322 178.374 176.000 0.086 0.000 0.974 364 Q CA 0.747 56.628 55.803 0.129 0.000 0.840 364 Q CB -0.351 28.489 28.738 0.171 0.000 0.898 364 Q HN 0.210 nan 8.270 nan 0.000 0.430 365 V N 1.083 121.054 119.914 0.095 0.000 2.343 365 V HA -0.272 3.850 4.120 0.003 0.000 0.247 365 V C 2.366 178.502 176.094 0.070 0.000 1.051 365 V CA 1.575 63.919 62.300 0.073 0.000 1.036 365 V CB -0.517 31.366 31.823 0.099 0.000 0.654 365 V HN 0.336 nan 8.190 nan 0.000 0.451 366 M N -0.181 119.476 119.600 0.095 0.000 2.077 366 M HA -0.128 4.354 4.480 0.003 0.000 0.261 366 M C 2.486 178.823 176.300 0.061 0.000 1.070 366 M CA 2.128 57.485 55.300 0.094 0.000 1.125 366 M CB -0.691 31.979 32.600 0.117 0.000 1.339 366 M HN 0.373 nan 8.290 nan 0.000 0.409 367 A N 0.133 122.984 122.820 0.052 0.000 1.917 367 A HA -0.228 4.094 4.320 0.003 0.000 0.219 367 A C 2.131 179.694 177.584 -0.035 0.000 1.182 367 A CA 1.618 53.658 52.037 0.005 0.000 0.633 367 A CB -0.718 18.293 19.000 0.018 0.000 0.819 367 A HN 0.509 nan 8.150 nan 0.000 0.448 368 Q N -0.437 119.357 119.800 -0.010 0.000 2.050 368 Q HA -0.106 4.236 4.340 0.003 0.000 0.202 368 Q C 2.205 178.212 176.000 0.012 0.000 0.980 368 Q CA 1.546 57.337 55.803 -0.021 0.000 0.840 368 Q CB -0.440 28.276 28.738 -0.037 0.000 0.898 368 Q HN 0.803 nan 8.270 nan 0.000 0.424 369 I N 0.980 121.553 120.570 0.006 0.000 2.286 369 I HA -0.245 3.927 4.170 0.003 0.000 0.248 369 I C 2.263 178.398 176.117 0.030 0.000 1.115 369 I CA 0.884 62.185 61.300 0.002 0.000 1.392 369 I CB -0.221 37.732 38.000 -0.078 0.000 1.065 369 I HN 0.130 nan 8.210 nan 0.000 0.418 370 E N 0.698 120.930 120.200 0.053 0.000 2.006 370 E HA -0.169 4.183 4.350 0.003 0.000 0.192 370 E C 2.265 178.848 176.600 -0.028 0.000 0.993 370 E CA 1.156 57.633 56.400 0.127 0.000 0.808 370 E CB -0.441 29.259 29.700 -0.001 0.000 0.764 370 E HN 0.222 nan 8.360 nan 0.000 0.449 371 L N 0.520 121.604 121.223 -0.233 0.000 1.990 371 L HA -0.205 4.137 4.340 0.003 0.000 0.213 371 L C 2.256 179.142 176.870 0.026 0.000 1.072 371 L CA 1.605 56.330 54.840 -0.193 0.000 0.755 371 L CB -1.432 40.544 42.059 -0.139 0.000 0.889 371 L HN 0.389 nan 8.230 nan 0.000 0.432 372 W N 0.335 121.547 121.300 -0.146 0.000 2.352 372 W HA -0.255 4.407 4.660 0.003 0.000 0.322 372 W C 2.326 178.748 176.519 -0.162 0.000 1.208 372 W CA 2.018 59.282 57.345 -0.135 0.000 1.286 372 W CB -0.205 29.173 29.460 -0.136 0.000 1.167 372 W HN 0.149 nan 8.180 nan 0.000 0.469 373 T N 0.162 114.607 114.554 -0.182 0.000 2.569 373 T HA -0.249 4.103 4.350 0.003 0.000 0.263 373 T C -0.047 174.335 174.700 -0.530 0.000 1.074 373 T CA 1.662 63.466 62.100 -0.492 0.000 1.176 373 T CB -0.798 67.638 68.868 -0.719 0.000 0.863 373 T HN 0.152 nan 8.240 nan 0.000 0.410 374 H N 1.153 120.221 119.070 -0.004 0.000 2.638 374 H HA 0.274 4.832 4.556 0.003 0.000 0.242 374 H C -1.790 173.611 175.328 0.120 0.000 1.610 374 H CA -2.165 53.911 56.048 0.046 0.000 1.275 374 H CB 0.473 30.301 29.762 0.109 0.000 1.583 374 H HN 0.283 nan 8.280 nan 0.000 0.556 375 P HA -0.142 nan 4.420 nan 0.000 0.215 375 P C 0.808 178.188 177.300 0.133 0.000 1.157 375 P CA 0.940 64.094 63.100 0.091 0.000 0.856 375 P CB 0.575 32.244 31.700 -0.051 0.000 0.786 376 D N -0.007 120.427 120.400 0.057 0.000 2.357 376 D HA -0.164 4.478 4.640 0.003 0.000 0.216 376 D C 1.769 178.075 176.300 0.010 0.000 0.973 376 D CA 0.921 54.938 54.000 0.028 0.000 0.912 376 D CB -0.213 40.586 40.800 -0.001 0.000 0.900 376 D HN 0.306 nan 8.370 nan 0.000 0.501 377 K N -0.100 120.322 120.400 0.037 0.000 2.459 377 K HA -0.067 4.255 4.320 0.003 0.000 0.193 377 K C -0.400 175.922 176.600 -0.463 0.000 1.030 377 K CA 0.227 56.410 56.287 -0.173 0.000 1.026 377 K CB 0.300 32.695 32.500 -0.175 0.000 0.809 377 K HN 0.078 nan 8.250 nan 0.000 0.504 378 Y N 1.307 121.542 120.300 -0.109 0.000 2.646 378 Y HA 0.332 4.884 4.550 0.003 0.000 0.334 378 Y C -2.416 173.516 175.900 0.054 0.000 1.004 378 Y CA -2.891 55.103 58.100 -0.177 0.000 1.301 378 Y CB 1.183 39.607 38.460 -0.060 0.000 1.093 378 Y HN 0.050 nan 8.280 nan 0.000 0.530 379 P HA 0.041 nan 4.420 nan 0.000 0.272 379 P C -0.321 177.134 177.300 0.258 0.000 1.240 379 P CA -0.386 62.821 63.100 0.178 0.000 0.791 379 P CB 0.821 32.591 31.700 0.117 0.000 0.978 380 V N 1.292 121.289 119.914 0.137 0.000 2.506 380 V HA 0.364 4.486 4.120 0.003 0.000 0.296 380 V C 1.072 177.181 176.094 0.025 0.000 1.004 380 V CA 1.458 63.808 62.300 0.082 0.000 1.150 380 V CB -1.271 30.583 31.823 0.053 0.000 0.911 380 V HN 0.980 nan 8.190 nan 0.000 0.476 381 G N 3.140 111.883 108.800 -0.095 0.000 2.352 381 G HA2 0.329 4.291 3.960 0.003 0.000 0.305 381 G HA3 0.329 4.291 3.960 0.003 0.000 0.305 381 G C -1.146 173.363 174.900 -0.652 0.000 1.537 381 G CA -0.259 44.679 45.100 -0.270 0.000 0.959 381 G HN 1.165 nan 8.290 nan 0.000 0.668 382 V N 0.580 120.151 119.914 -0.572 0.000 2.555 382 V HA 0.778 4.900 4.120 0.003 0.000 0.286 382 V C 0.112 175.789 176.094 -0.695 0.000 1.044 382 V CA 0.061 61.977 62.300 -0.640 0.000 1.026 382 V CB 0.050 31.421 31.823 -0.753 0.000 0.981 382 V HN 0.888 nan 8.190 nan 0.000 0.480 383 H N 4.915 123.886 119.070 -0.164 0.000 2.855 383 H HA 0.710 5.268 4.556 0.003 0.000 0.363 383 H C -1.138 174.088 175.328 -0.170 0.000 1.185 383 H CA -0.566 55.416 56.048 -0.110 0.000 1.174 383 H CB 1.533 31.411 29.762 0.193 0.000 1.857 383 H HN 0.633 nan 8.280 nan 0.000 0.565 384 F N 0.139 120.274 119.950 0.308 0.000 2.509 384 F HA 0.355 4.884 4.527 0.003 0.000 0.334 384 F C -0.384 175.548 175.800 0.220 0.000 1.060 384 F CA -0.971 57.159 58.000 0.215 0.000 0.997 384 F CB 0.773 39.877 39.000 0.174 0.000 1.271 384 F HN 0.180 nan 8.300 nan 0.000 0.488 385 L N 3.794 125.256 121.223 0.398 0.000 2.292 385 L HA 0.471 4.813 4.340 0.003 0.000 0.284 385 L C -2.054 174.940 176.870 0.206 0.000 1.065 385 L CA -2.214 52.787 54.840 0.268 0.000 0.806 385 L CB 0.198 42.377 42.059 0.200 0.000 1.175 385 L HN 0.300 nan 8.230 nan 0.000 0.431 386 P HA -0.105 nan 4.420 nan 0.000 0.263 386 P C 0.313 177.666 177.300 0.088 0.000 1.168 386 P CA 0.182 63.345 63.100 0.104 0.000 0.759 386 P CB 0.427 32.168 31.700 0.068 0.000 0.782 387 K N 3.657 124.100 120.400 0.072 0.000 2.211 387 K HA -0.206 4.116 4.320 0.003 0.000 0.204 387 K C 1.759 178.392 176.600 0.055 0.000 1.047 387 K CA 1.242 57.571 56.287 0.071 0.000 0.935 387 K CB -0.046 32.502 32.500 0.080 0.000 0.728 387 K HN 0.115 nan 8.250 nan 0.000 0.452 388 K N 0.834 121.253 120.400 0.031 0.000 2.103 388 K HA -0.108 4.214 4.320 0.003 0.000 0.207 388 K C 2.003 178.629 176.600 0.043 0.000 1.048 388 K CA 1.228 57.524 56.287 0.015 0.000 0.930 388 K CB -0.212 32.286 32.500 -0.004 0.000 0.716 388 K HN 0.288 nan 8.250 nan 0.000 0.444 389 L N 0.407 121.664 121.223 0.058 0.000 2.044 389 L HA -0.165 4.177 4.340 0.003 0.000 0.205 389 L C 2.271 179.176 176.870 0.059 0.000 1.075 389 L CA 1.132 56.014 54.840 0.071 0.000 0.747 389 L CB -0.488 41.627 42.059 0.092 0.000 0.903 389 L HN 0.226 nan 8.230 nan 0.000 0.435 390 D N 0.208 120.639 120.400 0.052 0.000 2.158 390 D HA -0.226 4.416 4.640 0.003 0.000 0.197 390 D C 1.909 178.206 176.300 -0.005 0.000 0.995 390 D CA 1.398 55.407 54.000 0.015 0.000 0.846 390 D CB 0.191 40.994 40.800 0.006 0.000 0.941 390 D HN 0.431 nan 8.370 nan 0.000 0.456 391 E N 0.090 120.313 120.200 0.039 0.000 2.106 391 E HA -0.120 4.232 4.350 0.003 0.000 0.192 391 E C 2.106 178.743 176.600 0.062 0.000 0.984 391 E CA 0.639 57.085 56.400 0.076 0.000 0.806 391 E CB -0.010 29.781 29.700 0.153 0.000 0.750 391 E HN 0.209 nan 8.360 nan 0.000 0.458 392 A N 0.969 123.822 122.820 0.055 0.000 1.972 392 A HA -0.134 4.188 4.320 0.003 0.000 0.219 392 A C 2.444 180.049 177.584 0.035 0.000 1.169 392 A CA 1.014 53.080 52.037 0.050 0.000 0.635 392 A CB -0.475 18.559 19.000 0.057 0.000 0.810 392 A HN 0.089 nan 8.150 nan 0.000 0.446 393 V N -0.179 119.749 119.914 0.024 0.000 2.244 393 V HA -0.218 3.904 4.120 0.003 0.000 0.244 393 V C 3.065 179.183 176.094 0.041 0.000 1.042 393 V CA 1.909 64.225 62.300 0.028 0.000 1.006 393 V CB -1.458 30.347 31.823 -0.030 0.000 0.641 393 V HN 0.606 nan 8.190 nan 0.000 0.446 394 A N -0.339 122.437 122.820 -0.074 0.000 1.859 394 A HA -0.315 4.007 4.320 0.003 0.000 0.217 394 A C 2.273 179.871 177.584 0.024 0.000 1.198 394 A CA 2.134 54.105 52.037 -0.110 0.000 0.629 394 A CB -0.792 18.123 19.000 -0.141 0.000 0.830 394 A HN 0.507 nan 8.150 nan 0.000 0.446 395 E N -0.001 120.219 120.200 0.033 0.000 2.233 395 E HA -0.215 4.137 4.350 0.003 0.000 0.199 395 E C 2.017 178.634 176.600 0.027 0.000 1.004 395 E CA 1.247 57.673 56.400 0.044 0.000 0.819 395 E CB -0.315 29.419 29.700 0.056 0.000 0.738 395 E HN 0.544 nan 8.360 nan 0.000 0.478 396 A N -0.653 122.173 122.820 0.009 0.000 2.067 396 A HA -0.096 4.226 4.320 0.003 0.000 0.217 396 A C 1.294 178.755 177.584 -0.205 0.000 1.156 396 A CA 0.995 52.969 52.037 -0.106 0.000 0.683 396 A CB -0.345 18.548 19.000 -0.179 0.000 0.808 396 A HN 0.241 nan 8.150 nan 0.000 0.455 397 H N -1.753 117.301 119.070 -0.027 0.000 2.622 397 H HA 0.260 4.818 4.556 0.003 0.000 0.269 397 H C 1.376 176.798 175.328 0.156 0.000 0.977 397 H CA -0.139 55.940 56.048 0.052 0.000 1.179 397 H CB 0.292 29.968 29.762 -0.142 0.000 1.458 397 H HN 0.266 nan 8.280 nan 0.000 0.531 398 L N 0.400 121.727 121.223 0.172 0.000 2.012 398 L HA -0.061 4.281 4.340 0.003 0.000 0.210 398 L C 2.572 179.501 176.870 0.099 0.000 1.073 398 L CA 1.991 56.908 54.840 0.129 0.000 0.748 398 L CB -1.155 40.949 42.059 0.074 0.000 0.891 398 L HN 0.443 nan 8.230 nan 0.000 0.431 399 G N -0.956 107.885 108.800 0.069 0.000 2.476 399 G HA2 -0.381 3.581 3.960 0.003 0.000 0.218 399 G HA3 -0.381 3.581 3.960 0.003 0.000 0.218 399 G C 1.780 176.709 174.900 0.048 0.000 1.164 399 G CA 1.142 46.267 45.100 0.043 0.000 0.768 399 G HN 0.327 nan 8.290 nan 0.000 0.560 400 K N 0.262 120.714 120.400 0.086 0.000 2.074 400 K HA 0.032 4.354 4.320 0.003 0.000 0.209 400 K C 2.224 178.827 176.600 0.006 0.000 1.048 400 K CA 0.936 57.265 56.287 0.070 0.000 0.926 400 K CB -0.408 32.200 32.500 0.181 0.000 0.713 400 K HN 0.339 nan 8.250 nan 0.000 0.444 401 L N 0.435 121.675 121.223 0.028 0.000 2.650 401 L HA 0.071 4.413 4.340 0.003 0.000 0.235 401 L C 0.324 177.186 176.870 -0.013 0.000 1.149 401 L CA 0.318 55.138 54.840 -0.032 0.000 0.887 401 L CB -0.888 41.175 42.059 0.007 0.000 1.021 401 L HN 0.423 nan 8.230 nan 0.000 0.441 402 N N -0.801 117.901 118.700 0.002 0.000 2.693 402 N HA -0.180 4.563 4.740 0.003 0.000 0.249 402 N C -0.008 175.505 175.510 0.004 0.000 1.119 402 N CA -0.029 53.021 53.050 0.000 0.000 0.717 402 N CB -0.516 37.963 38.487 -0.012 0.000 1.071 402 N HN 0.065 nan 8.380 nan 0.000 0.555 403 V N 0.912 120.836 119.914 0.017 0.000 2.655 403 V HA 0.029 4.151 4.120 0.003 0.000 0.300 403 V C 0.785 176.886 176.094 0.013 0.000 1.044 403 V CA 0.527 62.837 62.300 0.017 0.000 1.095 403 V CB 1.411 33.255 31.823 0.035 0.000 0.952 403 V HN 0.064 nan 8.190 nan 0.000 0.485 404 K N 4.982 125.385 120.400 0.005 0.000 2.354 404 K HA 0.363 4.685 4.320 0.003 0.000 0.257 404 K C -0.632 175.966 176.600 -0.004 0.000 1.062 404 K CA -0.714 55.574 56.287 0.001 0.000 0.971 404 K CB 1.357 33.856 32.500 -0.002 0.000 1.305 404 K HN 0.394 nan 8.250 nan 0.000 0.449 405 L N 1.723 122.943 121.223 -0.005 0.000 2.464 405 L HA 0.155 4.497 4.340 0.003 0.000 0.264 405 L C 0.175 177.030 176.870 -0.025 0.000 1.199 405 L CA 0.709 55.536 54.840 -0.021 0.000 0.818 405 L CB 1.033 43.077 42.059 -0.025 0.000 1.102 405 L HN 0.437 nan 8.230 nan 0.000 0.473 406 T N 3.334 117.862 114.554 -0.045 0.000 2.907 406 T HA 0.307 4.659 4.350 0.003 0.000 0.284 406 T C -0.405 174.275 174.700 -0.033 0.000 1.004 406 T CA -0.590 61.488 62.100 -0.036 0.000 1.063 406 T CB 0.860 69.703 68.868 -0.041 0.000 0.992 406 T HN 0.392 nan 8.240 nan 0.000 0.483 407 K N 2.761 123.158 120.400 -0.006 0.000 2.307 407 K HA 0.362 4.684 4.320 0.003 0.000 0.263 407 K C -0.797 175.821 176.600 0.029 0.000 0.973 407 K CA -0.797 55.502 56.287 0.020 0.000 0.846 407 K CB 0.856 33.373 32.500 0.028 0.000 1.100 407 K HN 0.286 nan 8.250 nan 0.000 0.438 408 L N 3.307 124.563 121.223 0.056 0.000 2.485 408 L HA 0.049 4.391 4.340 0.003 0.000 0.275 408 L C 0.721 177.623 176.870 0.054 0.000 1.207 408 L CA 0.772 55.650 54.840 0.064 0.000 0.855 408 L CB 0.837 42.964 42.059 0.114 0.000 1.114 408 L HN 0.744 nan 8.230 nan 0.000 0.485 409 T N -0.456 114.122 114.554 0.041 0.000 2.881 409 T HA 0.219 4.571 4.350 0.003 0.000 0.278 409 T C 0.952 175.677 174.700 0.042 0.000 0.982 409 T CA -0.714 61.407 62.100 0.034 0.000 0.989 409 T CB 0.937 69.817 68.868 0.020 0.000 1.058 409 T HN 0.523 nan 8.240 nan 0.000 0.529 410 E N 0.333 120.554 120.200 0.035 0.000 2.085 410 E HA -0.152 4.200 4.350 0.003 0.000 0.194 410 E C 1.905 178.531 176.600 0.045 0.000 0.994 410 E CA 1.302 57.724 56.400 0.037 0.000 0.801 410 E CB -0.212 29.504 29.700 0.027 0.000 0.743 410 E HN 0.711 nan 8.360 nan 0.000 0.453 411 K N 0.255 120.680 120.400 0.041 0.000 2.057 411 K HA -0.148 4.174 4.320 0.003 0.000 0.206 411 K C 2.218 178.867 176.600 0.082 0.000 1.050 411 K CA 1.234 57.552 56.287 0.051 0.000 0.935 411 K CB 0.012 32.529 32.500 0.028 0.000 0.715 411 K HN 0.157 nan 8.250 nan 0.000 0.439 412 Q N -0.261 119.579 119.800 0.067 0.000 2.046 412 Q HA -0.117 4.225 4.340 0.003 0.000 0.200 412 Q C 2.127 178.213 176.000 0.142 0.000 0.975 412 Q CA 1.464 57.324 55.803 0.096 0.000 0.836 412 Q CB -0.173 28.596 28.738 0.053 0.000 0.896 412 Q HN 0.366 nan 8.270 nan 0.000 0.428 413 A N 1.024 123.905 122.820 0.102 0.000 1.917 413 A HA -0.272 4.050 4.320 0.003 0.000 0.219 413 A C 2.079 179.712 177.584 0.082 0.000 1.182 413 A CA 1.483 53.575 52.037 0.092 0.000 0.633 413 A CB -0.502 18.540 19.000 0.070 0.000 0.819 413 A HN 0.286 nan 8.150 nan 0.000 0.448 414 Q N -1.611 118.239 119.800 0.083 0.000 2.020 414 Q HA -0.211 4.131 4.340 0.003 0.000 0.202 414 Q C 2.016 178.066 176.000 0.083 0.000 0.982 414 Q CA 1.995 57.839 55.803 0.068 0.000 0.838 414 Q CB -0.756 28.023 28.738 0.069 0.000 0.899 414 Q HN 0.829 nan 8.270 nan 0.000 0.423 415 Y N 1.443 121.749 120.300 0.010 0.000 2.053 415 Y HA -0.250 4.302 4.550 0.003 0.000 0.277 415 Y C 2.205 178.110 175.900 0.009 0.000 1.159 415 Y CA 1.755 59.861 58.100 0.009 0.000 1.125 415 Y CB -0.487 37.978 38.460 0.009 0.000 0.969 415 Y HN 0.029 nan 8.280 nan 0.000 0.492 416 L N -0.339 120.963 121.223 0.131 0.000 2.275 416 L HA -0.029 4.313 4.340 0.003 0.000 0.215 416 L C 1.579 178.431 176.870 -0.030 0.000 1.119 416 L CA 0.910 55.772 54.840 0.036 0.000 0.790 416 L CB -1.114 41.017 42.059 0.120 0.000 0.919 416 L HN 0.606 nan 8.230 nan 0.000 0.443 417 G N 1.458 110.249 108.800 -0.015 0.000 2.298 417 G HA2 -0.288 3.674 3.960 0.003 0.000 0.287 417 G HA3 -0.288 3.674 3.960 0.003 0.000 0.287 417 G C -0.053 174.837 174.900 -0.017 0.000 1.075 417 G CA 0.615 45.699 45.100 -0.027 0.000 0.960 417 G HN 0.444 nan 8.290 nan 0.000 0.502 418 M N -2.048 117.554 119.600 0.003 0.000 2.520 418 M HA 0.769 5.251 4.480 0.003 0.000 0.283 418 M C -3.090 173.204 176.300 -0.011 0.000 1.237 418 M CA -2.465 52.827 55.300 -0.014 0.000 0.885 418 M CB 1.950 34.550 32.600 -0.000 0.000 1.727 418 M HN -0.102 nan 8.290 nan 0.000 0.468 419 P HA 0.255 nan 4.420 nan 0.000 0.271 419 P C 0.682 177.964 177.300 -0.030 0.000 1.216 419 P CA -0.207 62.858 63.100 -0.058 0.000 0.771 419 P CB 0.520 32.158 31.700 -0.104 0.000 0.864 420 I N 1.237 121.828 120.570 0.035 0.000 2.290 420 I HA -0.340 3.832 4.170 0.003 0.000 0.253 420 I C 1.111 177.337 176.117 0.183 0.000 1.112 420 I CA 1.757 63.126 61.300 0.114 0.000 1.377 420 I CB -0.336 37.713 38.000 0.082 0.000 1.060 420 I HN 0.428 nan 8.210 nan 0.000 0.428 421 N N -0.133 118.580 118.700 0.021 0.000 2.445 421 N HA 0.096 4.838 4.740 0.003 0.000 0.204 421 N C 0.913 176.147 175.510 -0.459 0.000 1.098 421 N CA 0.442 53.473 53.050 -0.032 0.000 0.859 421 N CB -0.163 38.338 38.487 0.023 0.000 1.249 421 N HN 0.193 nan 8.380 nan 0.000 0.462 422 G N 2.331 110.914 108.800 -0.363 0.000 2.707 422 G HA2 0.025 3.987 3.960 0.003 0.000 0.231 422 G HA3 0.025 3.987 3.960 0.003 0.000 0.231 422 G C -2.382 172.086 174.900 -0.720 0.000 1.246 422 G CA -0.374 44.491 45.100 -0.391 0.000 0.852 422 G HN 0.009 nan 8.290 nan 0.000 0.584 423 P HA -0.066 nan 4.420 nan 0.000 0.259 423 P C 0.079 177.125 177.300 -0.424 0.000 1.163 423 P CA 0.583 63.454 63.100 -0.381 0.000 0.760 423 P CB 0.027 31.640 31.700 -0.146 0.000 0.762 424 F N 1.935 121.878 119.950 -0.012 0.000 2.797 424 F HA 0.144 4.673 4.527 0.003 0.000 0.302 424 F C 1.294 176.989 175.800 -0.175 0.000 1.130 424 F CA 0.614 58.575 58.000 -0.065 0.000 1.387 424 F CB 0.001 38.976 39.000 -0.041 0.000 1.107 424 F HN 0.031 nan 8.300 nan 0.000 0.577 425 K N 1.111 121.487 120.400 -0.040 0.000 2.422 425 K HA 0.384 4.706 4.320 0.003 0.000 0.251 425 K C -2.765 173.721 176.600 -0.191 0.000 0.933 425 K CA -2.005 54.104 56.287 -0.297 0.000 0.798 425 K CB 1.852 33.976 32.500 -0.626 0.000 1.238 425 K HN -0.249 nan 8.250 nan 0.000 0.428 426 P HA 0.067 nan 4.420 nan 0.000 0.271 426 P C 0.034 177.212 177.300 -0.204 0.000 1.233 426 P CA -0.096 62.849 63.100 -0.259 0.000 0.789 426 P CB 0.755 32.157 31.700 -0.498 0.000 0.951 427 D N -0.283 120.060 120.400 -0.095 0.000 2.117 427 D HA -0.174 4.468 4.640 0.003 0.000 0.197 427 D C 1.742 178.042 176.300 0.000 0.000 0.987 427 D CA 1.485 55.483 54.000 -0.004 0.000 0.829 427 D CB -0.679 40.149 40.800 0.047 0.000 0.961 427 D HN 0.637 nan 8.370 nan 0.000 0.460 428 H N -0.984 118.122 119.070 0.061 0.000 2.561 428 H HA -0.121 4.437 4.556 0.003 0.000 0.278 428 H C 0.295 175.653 175.328 0.050 0.000 1.014 428 H CA -0.018 56.054 56.048 0.041 0.000 1.211 428 H CB -0.909 28.870 29.762 0.029 0.000 1.365 428 H HN 0.111 nan 8.280 nan 0.000 0.594 429 Y N 3.143 123.246 120.300 -0.328 0.000 2.721 429 Y HA -0.030 4.522 4.550 0.004 0.000 0.329 429 Y C 0.969 176.806 175.900 -0.105 0.000 1.211 429 Y CA 0.103 58.035 58.100 -0.279 0.000 1.512 429 Y CB 0.410 38.579 38.460 -0.486 0.000 1.249 429 Y HN 0.077 nan 8.280 nan 0.000 0.549 430 R N 5.020 125.165 120.500 -0.591 0.000 2.515 430 R HA 0.066 4.408 4.340 0.003 0.000 0.294 430 R C -0.473 175.617 176.300 -0.351 0.000 1.021 430 R CA -0.370 55.535 56.100 -0.325 0.000 1.081 430 R CB -0.308 29.864 30.300 -0.214 0.000 1.263 430 R HN 0.760 nan 8.270 nan 0.000 0.557 431 Y N 0.000 119.851 120.300 -0.749 0.000 2.660 431 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 431 Y CA 0.000 57.918 58.100 -0.304 0.000 1.940 431 Y CB 0.000 38.505 38.460 0.075 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758