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 2i3o_1_B DATA FIRST_RESID 2 DATA SEQUENCE FRSRPNALSQ RSVIASSSEL ASLAGRDILK RGGNIFDAAL AVSAXLCVTQ DATA SEQUENCE NNLCGLGGDL FALIRDENGQ IXDLNGSGQA SRAVSIDYYE SXGLTKIPER DATA SEQUENCE GPYAAITVPG IAGSWDEIFR KFATXDIADI LEPAIRTASA GFPITQNYSD DATA SEQUENCE SIARSAPVIG QYRGWSSIFX PNGSVPVAGE ILKQPDLAES FRLXSEEGFR DATA SEQUENCE SFYDGSLADI IIAGLEGTGS PLSDRDLRVY RPLIGKPVFT DLDEFRIYET DATA SEQUENCE SPNSQGITVI EWIRGXESHG YDSRTXWEAK IEDIFETXEE AYDKRRKITD DATA SEQUENCE PSYXNXXXXX XXXXXXXGLP KRDHNDIGDT TYFSISDSEG RSVSIIQSNY DATA SEQUENCE XGFGSGIVPK GTGFVLQNRG SYFTLQRDHP NALXPGKRTF HTLAACXVEK DATA SEQUENCE EHDLYASLGS XGGDIQPQVQ XQILXEILKD NTDPQAILDK PRWTEPYTIY DATA SEQUENCE EAPGAVYVES EELYRNVSKQ ISGRKVVLRD VSQEFGTAQI TTLIRGDVVV DATA SEQUENCE GAADPRGDGI AIPYS 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.801 175.800 0.002 0.000 0.967 2 F CA 0.000 58.002 58.000 0.003 0.000 1.383 2 F CB 0.000 39.003 39.000 0.005 0.000 1.145 3 R N 3.368 123.409 120.500 -0.764 0.000 2.513 3 R HA 0.462 4.801 4.340 -0.000 0.000 0.301 3 R C 0.711 176.510 176.300 -0.835 0.000 0.968 3 R CA 0.306 56.077 56.100 -0.548 0.000 0.872 3 R CB 1.991 32.117 30.300 -0.290 0.000 1.177 3 R HN 0.857 nan 8.270 nan 0.000 0.444 4 S N 3.943 119.344 115.700 -0.499 0.000 2.387 4 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 4 S C 0.771 175.234 174.600 -0.229 0.000 1.035 4 S CA 0.858 58.876 58.200 -0.304 0.000 1.014 4 S CB -0.198 62.968 63.200 -0.056 0.000 0.836 4 S HN 0.735 nan 8.310 nan 0.000 0.466 5 R N 0.478 120.863 120.500 -0.191 0.000 2.690 5 R HA 0.465 4.805 4.340 -0.000 0.000 0.269 5 R C -3.783 172.447 176.300 -0.117 0.000 1.037 5 R CA -1.864 54.160 56.100 -0.126 0.000 0.877 5 R CB -0.216 30.045 30.300 -0.066 0.000 1.255 5 R HN 0.080 nan 8.270 nan 0.000 0.467 6 P HA 0.133 nan 4.420 nan 0.000 0.274 6 P C -0.654 176.609 177.300 -0.061 0.000 1.237 6 P CA -0.396 62.658 63.100 -0.078 0.000 0.793 6 P CB 0.602 32.264 31.700 -0.062 0.000 0.977 7 N N -0.294 118.372 118.700 -0.057 0.000 2.415 7 N HA 0.251 4.991 4.740 -0.000 0.000 0.248 7 N C -0.042 175.444 175.510 -0.040 0.000 1.271 7 N CA 0.097 53.119 53.050 -0.047 0.000 0.913 7 N CB 0.446 38.904 38.487 -0.048 0.000 1.129 7 N HN 0.477 nan 8.380 nan 0.000 0.444 8 A N 1.651 124.451 122.820 -0.034 0.000 2.288 8 A HA 0.629 4.949 4.320 -0.000 0.000 0.320 8 A C -0.607 176.959 177.584 -0.031 0.000 1.217 8 A CA -0.487 51.532 52.037 -0.029 0.000 0.840 8 A CB 0.289 19.276 19.000 -0.022 0.000 1.179 8 A HN 0.501 nan 8.150 nan 0.000 0.504 9 L N 1.334 122.537 121.223 -0.033 0.000 2.341 9 L HA 0.846 5.186 4.340 -0.000 0.000 0.267 9 L C 0.282 177.129 176.870 -0.038 0.000 1.009 9 L CA -0.161 54.657 54.840 -0.035 0.000 0.819 9 L CB 2.256 44.292 42.059 -0.038 0.000 1.323 9 L HN 0.679 nan 8.230 nan 0.000 0.425 10 S N -0.191 115.486 115.700 -0.039 0.000 2.537 10 S HA 0.315 4.785 4.470 -0.000 0.000 0.271 10 S C -0.248 174.323 174.600 -0.048 0.000 1.148 10 S CA -0.376 57.794 58.200 -0.050 0.000 0.868 10 S CB 1.712 64.886 63.200 -0.044 0.000 1.115 10 S HN 0.602 nan 8.310 nan 0.000 0.461 11 Q N 1.770 121.532 119.800 -0.063 0.000 2.425 11 Q HA 0.315 4.655 4.340 -0.000 0.000 0.204 11 Q C 1.539 177.510 176.000 -0.048 0.000 0.933 11 Q CA 1.030 56.802 55.803 -0.052 0.000 0.939 11 Q CB 0.153 28.856 28.738 -0.058 0.000 1.044 11 Q HN 0.501 nan 8.270 nan 0.000 0.513 12 R N -0.811 119.654 120.500 -0.057 0.000 2.086 12 R HA 0.324 4.664 4.340 -0.000 0.000 0.194 12 R C -0.154 176.161 176.300 0.026 0.000 1.312 12 R CA 1.237 57.323 56.100 -0.024 0.000 1.145 12 R CB 0.229 30.481 30.300 -0.081 0.000 1.050 12 R HN 0.221 nan 8.270 nan 0.000 0.479 13 S N -1.121 114.613 115.700 0.057 0.000 2.587 13 S HA 0.578 5.048 4.470 -0.000 0.000 0.269 13 S C -1.203 173.431 174.600 0.057 0.000 1.154 13 S CA -0.901 57.333 58.200 0.057 0.000 0.824 13 S CB 2.132 65.374 63.200 0.070 0.000 1.118 13 S HN -0.079 nan 8.310 nan 0.000 0.462 14 V N 1.235 121.162 119.914 0.021 0.000 2.841 14 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 14 V C -1.028 175.067 176.094 0.002 0.000 1.090 14 V CA -0.668 61.640 62.300 0.013 0.000 0.930 14 V CB 1.800 33.622 31.823 -0.002 0.000 1.014 14 V HN 0.922 nan 8.190 nan 0.000 0.425 15 I N 3.244 123.811 120.570 -0.004 0.000 2.362 15 I HA 0.760 4.929 4.170 -0.000 0.000 0.289 15 I C 0.109 176.222 176.117 -0.008 0.000 0.994 15 I CA -0.548 60.744 61.300 -0.014 0.000 1.158 15 I CB 1.830 39.795 38.000 -0.057 0.000 1.315 15 I HN 0.705 nan 8.210 nan 0.000 0.451 16 A N 5.204 128.037 122.820 0.021 0.000 2.310 16 A HA 0.776 5.096 4.320 -0.000 0.000 0.304 16 A C -0.255 177.357 177.584 0.048 0.000 1.231 16 A CA -0.385 51.669 52.037 0.028 0.000 0.799 16 A CB 1.024 20.052 19.000 0.046 0.000 1.162 16 A HN 0.717 nan 8.150 nan 0.000 0.486 17 S N 0.605 116.312 115.700 0.011 0.000 2.697 17 S HA 0.600 5.070 4.470 -0.000 0.000 0.289 17 S C 0.677 175.288 174.600 0.019 0.000 1.149 17 S CA 0.211 58.420 58.200 0.016 0.000 0.850 17 S CB 1.229 64.357 63.200 -0.120 0.000 1.151 17 S HN 1.479 nan 8.310 nan 0.000 0.491 18 S N -0.108 115.614 115.700 0.036 0.000 2.650 18 S HA 0.260 4.730 4.470 -0.000 0.000 0.219 18 S C 0.449 175.055 174.600 0.010 0.000 0.960 18 S CA 0.215 58.440 58.200 0.041 0.000 0.925 18 S CB -0.590 62.652 63.200 0.069 0.000 0.775 18 S HN 0.976 nan 8.310 nan 0.000 0.525 19 S N 0.337 116.015 115.700 -0.035 0.000 2.672 19 S HA 0.351 4.821 4.470 -0.000 0.000 0.291 19 S C 0.350 174.895 174.600 -0.091 0.000 1.145 19 S CA -0.646 57.513 58.200 -0.068 0.000 1.013 19 S CB 1.743 64.877 63.200 -0.110 0.000 1.017 19 S HN 0.420 nan 8.310 nan 0.000 0.487 20 E N 4.032 124.189 120.200 -0.072 0.000 2.118 20 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 20 E C 1.325 177.864 176.600 -0.102 0.000 0.992 20 E CA 1.423 57.780 56.400 -0.071 0.000 0.804 20 E CB -0.113 29.560 29.700 -0.044 0.000 0.741 20 E HN 0.846 nan 8.360 nan 0.000 0.458 21 L N 0.208 121.349 121.223 -0.136 0.000 2.046 21 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 21 L C 2.680 179.440 176.870 -0.183 0.000 1.077 21 L CA 1.003 55.743 54.840 -0.166 0.000 0.747 21 L CB -0.536 41.380 42.059 -0.239 0.000 0.896 21 L HN 0.238 nan 8.230 nan 0.000 0.432 22 A N -0.460 122.238 122.820 -0.203 0.000 1.877 22 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 22 A C 2.512 179.957 177.584 -0.232 0.000 1.186 22 A CA 2.030 53.925 52.037 -0.237 0.000 0.620 22 A CB -0.601 18.244 19.000 -0.258 0.000 0.822 22 A HN 0.366 nan 8.150 nan 0.000 0.443 23 S N -0.044 115.544 115.700 -0.186 0.000 2.382 23 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 23 S C 1.806 176.329 174.600 -0.129 0.000 1.027 23 S CA 1.488 59.595 58.200 -0.155 0.000 0.991 23 S CB -0.458 62.681 63.200 -0.102 0.000 0.823 23 S HN 0.496 nan 8.310 nan 0.000 0.469 24 L N 1.059 122.213 121.223 -0.115 0.000 2.093 24 L HA -0.092 4.247 4.340 -0.000 0.000 0.208 24 L C 2.771 179.574 176.870 -0.112 0.000 1.085 24 L CA 1.116 55.900 54.840 -0.094 0.000 0.755 24 L CB -0.662 41.349 42.059 -0.080 0.000 0.904 24 L HN 0.316 nan 8.230 nan 0.000 0.435 25 A N 0.333 123.067 122.820 -0.143 0.000 1.933 25 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 25 A C 2.409 179.894 177.584 -0.166 0.000 1.175 25 A CA 1.704 53.648 52.037 -0.154 0.000 0.628 25 A CB -1.235 17.654 19.000 -0.185 0.000 0.814 25 A HN 0.438 nan 8.150 nan 0.000 0.444 26 G N -0.991 107.696 108.800 -0.188 0.000 2.422 26 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 26 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 26 G C 1.768 176.555 174.900 -0.188 0.000 1.146 26 G CA 0.817 45.800 45.100 -0.195 0.000 0.769 26 G HN 0.414 nan 8.290 nan 0.000 0.547 27 R N 0.439 120.850 120.500 -0.147 0.000 2.081 27 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 27 R C 2.081 178.293 176.300 -0.147 0.000 1.131 27 R CA 1.530 57.555 56.100 -0.124 0.000 0.960 27 R CB -0.405 29.878 30.300 -0.030 0.000 0.856 27 R HN 0.233 nan 8.270 nan 0.000 0.436 28 D N 0.528 120.860 120.400 -0.113 0.000 2.144 28 D HA -0.151 4.488 4.640 -0.000 0.000 0.199 28 D C 1.903 178.125 176.300 -0.130 0.000 0.984 28 D CA 0.757 54.699 54.000 -0.096 0.000 0.834 28 D CB -0.066 40.685 40.800 -0.082 0.000 0.955 28 D HN 0.161 nan 8.370 nan 0.000 0.465 29 I N 0.787 121.261 120.570 -0.160 0.000 2.226 29 I HA -0.192 3.977 4.170 -0.000 0.000 0.245 29 I C 2.511 178.494 176.117 -0.224 0.000 1.100 29 I CA 0.729 61.934 61.300 -0.159 0.000 1.374 29 I CB -0.929 36.982 38.000 -0.149 0.000 1.057 29 I HN 0.066 nan 8.210 nan 0.000 0.413 30 L N 0.262 121.258 121.223 -0.378 0.000 2.083 30 L HA -0.197 4.142 4.340 -0.000 0.000 0.209 30 L C 2.393 178.926 176.870 -0.562 0.000 1.083 30 L CA 1.259 55.701 54.840 -0.663 0.000 0.752 30 L CB -0.539 40.738 42.059 -1.303 0.000 0.899 30 L HN 0.202 nan 8.230 nan 0.000 0.433 31 K N -0.044 120.159 120.400 -0.328 0.000 2.362 31 K HA -0.080 4.239 4.320 -0.000 0.000 0.200 31 K C 1.819 178.408 176.600 -0.019 0.000 1.046 31 K CA 0.701 56.980 56.287 -0.013 0.000 0.952 31 K CB 0.001 32.537 32.500 0.060 0.000 0.753 31 K HN 0.328 nan 8.250 nan 0.000 0.466 32 R N -0.385 120.072 120.500 -0.071 0.000 2.310 32 R HA 0.034 4.373 4.340 -0.000 0.000 0.202 32 R C 0.858 177.138 176.300 -0.035 0.000 0.933 32 R CA 0.573 56.648 56.100 -0.042 0.000 1.054 32 R CB 0.560 30.832 30.300 -0.048 0.000 0.985 32 R HN 0.344 nan 8.270 nan 0.000 0.489 33 G N 0.249 109.019 108.800 -0.050 0.000 2.159 33 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.227 33 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.227 33 G C 0.380 175.251 174.900 -0.048 0.000 0.986 33 G CA -0.292 44.791 45.100 -0.029 0.000 0.651 33 G HN 0.521 nan 8.290 nan 0.000 0.523 34 G N 0.137 108.886 108.800 -0.085 0.000 2.572 34 G HA2 0.557 4.517 3.960 -0.000 0.000 0.261 34 G HA3 0.557 4.517 3.960 -0.000 0.000 0.261 34 G C 0.355 175.192 174.900 -0.104 0.000 1.197 34 G CA 0.332 45.389 45.100 -0.070 0.000 0.870 34 G HN 0.953 nan 8.290 nan 0.000 0.548 35 N N -1.275 117.384 118.700 -0.069 0.000 2.418 35 N HA 0.218 4.958 4.740 -0.000 0.000 0.283 35 N C 1.481 176.852 175.510 -0.230 0.000 1.267 35 N CA -0.357 52.615 53.050 -0.130 0.000 0.975 35 N CB 0.609 39.061 38.487 -0.060 0.000 1.167 35 N HN 0.545 nan 8.380 nan 0.000 0.581 36 I N -4.349 115.971 120.570 -0.418 0.000 2.916 36 I HA 0.013 4.183 4.170 -0.000 0.000 0.267 36 I C 0.563 176.457 176.117 -0.371 0.000 1.263 36 I CA 0.996 62.040 61.300 -0.427 0.000 1.471 36 I CB -0.430 37.283 38.000 -0.479 0.000 1.089 36 I HN 0.196 nan 8.210 nan 0.000 0.468 37 F N 1.699 121.624 119.950 -0.042 0.000 2.270 37 F HA -0.010 4.517 4.527 -0.000 0.000 0.295 37 F C 2.245 178.050 175.800 0.008 0.000 1.087 37 F CA 0.752 58.735 58.000 -0.030 0.000 1.365 37 F CB -0.879 38.122 39.000 0.002 0.000 1.056 37 F HN 0.085 nan 8.300 nan 0.000 0.506 38 D N 0.434 120.917 120.400 0.139 0.000 2.117 38 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 38 D C 2.381 178.683 176.300 0.003 0.000 0.982 38 D CA 1.485 55.539 54.000 0.090 0.000 0.828 38 D CB -0.369 40.456 40.800 0.042 0.000 0.967 38 D HN 0.249 nan 8.370 nan 0.000 0.464 39 A N 1.309 124.091 122.820 -0.064 0.000 1.933 39 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 39 A C 2.348 179.873 177.584 -0.097 0.000 1.175 39 A CA 2.003 53.969 52.037 -0.118 0.000 0.628 39 A CB -0.575 18.324 19.000 -0.168 0.000 0.814 39 A HN 0.234 nan 8.150 nan 0.000 0.444 40 A N -0.224 122.597 122.820 0.001 0.000 1.902 40 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 40 A C 2.171 179.783 177.584 0.047 0.000 1.181 40 A CA 1.513 53.635 52.037 0.142 0.000 0.623 40 A CB -0.578 18.571 19.000 0.249 0.000 0.818 40 A HN 0.476 nan 8.150 nan 0.000 0.443 41 L N -0.943 120.259 121.223 -0.034 0.000 2.056 41 L HA -0.182 4.157 4.340 -0.000 0.000 0.207 41 L C 3.109 179.767 176.870 -0.353 0.000 1.078 41 L CA 1.061 55.753 54.840 -0.246 0.000 0.749 41 L CB -0.517 41.461 42.059 -0.134 0.000 0.901 41 L HN 0.444 nan 8.230 nan 0.000 0.433 42 A N -0.518 122.163 122.820 -0.232 0.000 1.933 42 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 42 A C 2.312 179.708 177.584 -0.313 0.000 1.175 42 A CA 1.612 53.494 52.037 -0.258 0.000 0.628 42 A CB -0.716 18.169 19.000 -0.192 0.000 0.814 42 A HN 0.196 nan 8.150 nan 0.000 0.444 43 V N -0.625 119.075 119.914 -0.357 0.000 2.307 43 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 43 V C 2.799 178.584 176.094 -0.515 0.000 1.045 43 V CA 2.245 64.231 62.300 -0.523 0.000 1.024 43 V CB -0.689 30.623 31.823 -0.851 0.000 0.651 43 V HN 0.649 nan 8.190 nan 0.000 0.449 44 S N -0.520 114.955 115.700 -0.374 0.000 2.368 44 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 44 S C 1.295 175.960 174.600 0.108 0.000 1.030 44 S CA 0.952 59.170 58.200 0.031 0.000 0.999 44 S CB -0.345 63.080 63.200 0.375 0.000 0.844 44 S HN 0.641 nan 8.310 nan 0.000 0.459 48 C N 0.322 119.764 119.300 0.237 0.000 2.491 48 C HA 0.067 4.527 4.460 -0.000 0.000 0.277 48 C C 2.295 177.513 174.990 0.380 0.000 1.455 48 C CA 0.720 59.950 59.018 0.352 0.000 1.758 48 C CB -0.412 27.659 27.740 0.553 0.000 1.745 48 C HN 0.375 nan 8.230 nan 0.000 0.558 49 V N 0.181 120.250 119.914 0.259 0.000 2.806 49 V HA -0.015 4.105 4.120 -0.000 0.000 0.239 49 V C 2.446 178.654 176.094 0.191 0.000 1.113 49 V CA 2.008 64.464 62.300 0.261 0.000 1.137 49 V CB -0.625 31.269 31.823 0.119 0.000 0.865 49 V HN 0.578 nan 8.190 nan 0.000 0.482 50 T N -3.088 111.418 114.554 -0.079 0.000 3.065 50 T HA 0.064 4.414 4.350 -0.000 0.000 0.252 50 T C 1.104 175.833 174.700 0.049 0.000 1.099 50 T CA 0.416 62.311 62.100 -0.343 0.000 1.063 50 T CB 0.191 68.676 68.868 -0.638 0.000 0.948 50 T HN 0.312 nan 8.240 nan 0.000 0.506 51 Q N 1.523 121.421 119.800 0.162 0.000 2.106 51 Q HA 0.222 4.562 4.340 -0.000 0.000 0.273 51 Q C 0.465 176.570 176.000 0.175 0.000 0.853 51 Q CA -0.091 55.833 55.803 0.202 0.000 1.118 51 Q CB 0.133 28.929 28.738 0.097 0.000 1.240 51 Q HN 0.902 nan 8.270 nan 0.000 0.445 52 N N -0.111 118.762 118.700 0.288 0.000 2.575 52 N HA -0.103 4.637 4.740 -0.000 0.000 0.192 52 N C 0.884 176.286 175.510 -0.179 0.000 1.200 52 N CA 0.310 53.483 53.050 0.205 0.000 0.897 52 N CB 0.061 38.807 38.487 0.432 0.000 0.990 52 N HN 0.103 nan 8.380 nan 0.000 0.449 53 N N 1.078 119.505 118.700 -0.455 0.000 2.412 53 N HA -0.052 4.687 4.740 -0.000 0.000 0.184 53 N C 0.938 176.038 175.510 -0.683 0.000 1.101 53 N CA 0.351 52.585 53.050 -1.361 0.000 0.881 53 N CB 0.012 37.788 38.487 -1.186 0.000 0.969 53 N HN 0.430 nan 8.380 nan 0.000 0.459 54 L N -0.664 120.384 121.223 -0.291 0.000 3.217 54 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 54 L C 0.192 177.045 176.870 -0.030 0.000 1.202 54 L CA -0.398 54.363 54.840 -0.133 0.000 1.027 54 L CB 0.462 42.490 42.059 -0.052 0.000 1.427 54 L HN 0.342 nan 8.230 nan 0.000 0.600 55 C N -2.500 116.799 119.300 -0.002 0.000 3.271 55 C HA 0.918 5.378 4.460 -0.000 0.000 0.362 55 C C -0.064 174.987 174.990 0.101 0.000 1.567 55 C CA -0.133 58.921 59.018 0.061 0.000 1.144 55 C CB 1.085 28.881 27.740 0.094 0.000 1.807 55 C HN 0.405 nan 8.230 nan 0.000 0.423 56 G N -0.688 108.169 108.800 0.094 0.000 2.337 56 G HA2 0.380 4.340 3.960 -0.000 0.000 0.298 56 G HA3 0.380 4.340 3.960 -0.000 0.000 0.298 56 G C -0.378 174.481 174.900 -0.069 0.000 1.335 56 G CA -0.305 44.867 45.100 0.119 0.000 0.875 56 G HN 1.339 nan 8.290 nan 0.000 0.579 57 L N 0.492 121.615 121.223 -0.166 0.000 2.353 57 L HA 0.083 4.422 4.340 -0.000 0.000 0.220 57 L C 2.514 178.895 176.870 -0.814 0.000 1.133 57 L CA 1.592 56.060 54.840 -0.621 0.000 0.798 57 L CB -0.189 41.404 42.059 -0.777 0.000 0.922 57 L HN 0.713 nan 8.230 nan 0.000 0.445 58 G N -0.759 107.800 108.800 -0.401 0.000 3.141 58 G HA2 0.301 4.261 3.960 -0.000 0.000 0.218 58 G HA3 0.301 4.261 3.960 -0.000 0.000 0.218 58 G C 0.558 175.429 174.900 -0.048 0.000 1.170 58 G CA 0.381 45.423 45.100 -0.097 0.000 0.769 58 G HN 0.394 nan 8.290 nan 0.000 0.546 59 G N -0.668 108.051 108.800 -0.135 0.000 2.971 59 G HA2 0.543 4.503 3.960 -0.000 0.000 0.235 59 G HA3 0.543 4.503 3.960 -0.000 0.000 0.235 59 G C -1.374 173.426 174.900 -0.168 0.000 1.351 59 G CA -0.495 44.557 45.100 -0.079 0.000 1.039 59 G HN 0.027 nan 8.290 nan 0.000 0.563 60 D N -0.980 119.370 120.400 -0.083 0.000 2.392 60 D HA 0.670 5.310 4.640 -0.000 0.000 0.246 60 D C -0.691 175.519 176.300 -0.149 0.000 1.013 60 D CA -0.184 53.728 54.000 -0.146 0.000 0.993 60 D CB 2.362 43.145 40.800 -0.028 0.000 1.219 60 D HN 0.313 nan 8.370 nan 0.000 0.538 61 L N 0.114 121.177 121.223 -0.267 0.000 2.472 61 L HA 0.572 4.911 4.340 -0.000 0.000 0.260 61 L C -1.851 174.816 176.870 -0.339 0.000 0.963 61 L CA -0.579 54.151 54.840 -0.184 0.000 0.829 61 L CB 1.580 43.534 42.059 -0.175 0.000 1.348 61 L HN 0.243 nan 8.230 nan 0.000 0.408 62 F N 2.851 122.714 119.950 -0.144 0.000 2.576 62 F HA 0.910 5.437 4.527 -0.000 0.000 0.313 62 F C 0.028 175.766 175.800 -0.103 0.000 1.078 62 F CA -0.180 57.733 58.000 -0.145 0.000 0.921 62 F CB 2.413 41.301 39.000 -0.185 0.000 1.232 62 F HN 0.594 nan 8.300 nan 0.000 0.459 63 A N 2.812 125.690 122.820 0.097 0.000 2.604 63 A HA 0.796 5.116 4.320 -0.000 0.000 0.295 63 A C -2.181 175.407 177.584 0.006 0.000 1.067 63 A CA -0.623 51.423 52.037 0.014 0.000 0.683 63 A CB 1.450 20.422 19.000 -0.046 0.000 1.281 63 A HN 0.692 nan 8.150 nan 0.000 0.407 64 L N 1.974 123.183 121.223 -0.024 0.000 2.333 64 L HA 0.625 4.965 4.340 -0.000 0.000 0.280 64 L C -1.033 175.781 176.870 -0.093 0.000 1.004 64 L CA -0.398 54.415 54.840 -0.045 0.000 0.820 64 L CB 1.578 43.621 42.059 -0.028 0.000 1.247 64 L HN 0.616 nan 8.230 nan 0.000 0.416 65 I N 3.859 124.346 120.570 -0.138 0.000 2.447 65 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 65 I C -0.382 175.618 176.117 -0.196 0.000 1.023 65 I CA -0.515 60.647 61.300 -0.230 0.000 1.083 65 I CB 2.242 39.925 38.000 -0.529 0.000 1.245 65 I HN 0.562 nan 8.210 nan 0.000 0.434 66 R N 4.979 125.425 120.500 -0.091 0.000 2.387 66 R HA 0.357 4.697 4.340 -0.000 0.000 0.314 66 R C -0.995 175.362 176.300 0.095 0.000 0.958 66 R CA -0.584 55.496 56.100 -0.034 0.000 0.846 66 R CB 1.309 31.585 30.300 -0.040 0.000 1.147 66 R HN 0.693 nan 8.270 nan 0.000 0.447 67 D N 2.529 122.994 120.400 0.109 0.000 2.451 67 D HA -0.049 4.590 4.640 -0.000 0.000 0.259 67 D C 0.888 177.280 176.300 0.153 0.000 1.201 67 D CA -0.469 53.667 54.000 0.226 0.000 1.028 67 D CB 0.560 41.491 40.800 0.218 0.000 1.095 67 D HN 0.575 nan 8.370 nan 0.000 0.539 68 E N 0.037 120.330 120.200 0.155 0.000 2.401 68 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 68 E C 0.201 176.840 176.600 0.065 0.000 1.023 68 E CA 0.911 57.367 56.400 0.093 0.000 0.859 68 E CB -0.815 28.934 29.700 0.083 0.000 0.780 68 E HN 0.610 nan 8.360 nan 0.000 0.523 69 N N 0.051 118.789 118.700 0.064 0.000 2.280 69 N HA 0.155 4.895 4.740 -0.000 0.000 0.192 69 N C 0.600 176.125 175.510 0.025 0.000 1.109 69 N CA 0.258 53.331 53.050 0.039 0.000 0.855 69 N CB 0.687 39.193 38.487 0.032 0.000 0.974 69 N HN 0.369 nan 8.380 nan 0.000 0.482 70 G N 1.238 110.054 108.800 0.027 0.000 2.157 70 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 70 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 70 G C 0.048 174.931 174.900 -0.028 0.000 0.979 70 G CA -0.150 44.952 45.100 0.003 0.000 0.650 70 G HN 0.348 nan 8.290 nan 0.000 0.529 71 Q N 0.442 120.238 119.800 -0.007 0.000 2.295 71 Q HA 0.714 5.054 4.340 -0.000 0.000 0.259 71 Q C 0.547 176.526 176.000 -0.035 0.000 0.976 71 Q CA -0.096 55.698 55.803 -0.015 0.000 0.923 71 Q CB 0.345 29.093 28.738 0.017 0.000 1.185 71 Q HN 0.503 nan 8.270 nan 0.000 0.410 75 L N 4.161 125.395 121.223 0.017 0.000 2.262 75 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 75 L C -0.658 176.158 176.870 -0.091 0.000 1.035 75 L CA -0.421 54.402 54.840 -0.028 0.000 0.820 75 L CB 0.976 43.018 42.059 -0.027 0.000 1.204 75 L HN 0.321 nan 8.230 nan 0.000 0.424 76 N N 3.686 122.291 118.700 -0.159 0.000 2.500 76 N HA 0.341 5.081 4.740 -0.000 0.000 0.236 76 N C 0.283 175.475 175.510 -0.531 0.000 1.022 76 N CA -0.078 52.718 53.050 -0.423 0.000 0.935 76 N CB 1.315 39.716 38.487 -0.143 0.000 1.147 76 N HN 0.763 nan 8.380 nan 0.000 0.512 77 G N 1.611 109.943 108.800 -0.780 0.000 3.949 77 G HA2 0.090 4.049 3.960 -0.000 0.000 0.295 77 G HA3 0.090 4.049 3.960 -0.000 0.000 0.295 77 G C -0.146 174.462 174.900 -0.487 0.000 1.286 77 G CA -0.420 44.414 45.100 -0.444 0.000 1.171 77 G HN 0.530 nan 8.290 nan 0.000 0.586 78 S N -0.125 115.248 115.700 -0.545 0.000 2.480 78 S HA 0.709 5.179 4.470 -0.000 0.000 0.286 78 S C 0.539 175.119 174.600 -0.034 0.000 1.180 78 S CA -0.415 57.602 58.200 -0.305 0.000 1.075 78 S CB 2.120 65.175 63.200 -0.241 0.000 0.996 78 S HN 0.348 nan 8.310 nan 0.000 0.487 79 G N 2.400 111.135 108.800 -0.108 0.000 2.503 79 G HA2 0.455 4.414 3.960 -0.000 0.000 0.257 79 G HA3 0.455 4.414 3.960 -0.000 0.000 0.257 79 G C 0.073 175.031 174.900 0.097 0.000 1.214 79 G CA -0.627 44.410 45.100 -0.104 0.000 0.839 79 G HN 0.859 nan 8.290 nan 0.000 0.559 80 Q N 0.459 120.364 119.800 0.175 0.000 2.256 80 Q HA 0.592 4.932 4.340 -0.000 0.000 0.232 80 Q C 0.037 176.144 176.000 0.178 0.000 0.965 80 Q CA -0.518 55.400 55.803 0.192 0.000 0.908 80 Q CB 1.086 29.937 28.738 0.187 0.000 1.209 80 Q HN 0.603 nan 8.270 nan 0.000 0.489 81 A N 1.450 124.392 122.820 0.204 0.000 2.386 81 A HA 0.288 4.608 4.320 -0.000 0.000 0.248 81 A C 0.342 177.973 177.584 0.078 0.000 1.082 81 A CA 0.179 52.309 52.037 0.155 0.000 0.789 81 A CB 0.090 19.136 19.000 0.077 0.000 1.025 81 A HN 0.839 nan 8.150 nan 0.000 0.490 82 S N -0.441 115.288 115.700 0.048 0.000 2.563 82 S HA 0.042 4.512 4.470 -0.000 0.000 0.284 82 S C 1.322 175.909 174.600 -0.022 0.000 1.331 82 S CA 0.013 58.221 58.200 0.014 0.000 1.047 82 S CB 0.340 63.527 63.200 -0.021 0.000 0.859 82 S HN 0.758 nan 8.310 nan 0.000 0.514 83 R N 3.203 123.698 120.500 -0.008 0.000 2.235 83 R HA 0.203 4.543 4.340 -0.000 0.000 0.213 83 R C 1.819 178.086 176.300 -0.055 0.000 1.059 83 R CA 1.579 57.670 56.100 -0.014 0.000 0.997 83 R CB -0.855 29.452 30.300 0.011 0.000 0.884 83 R HN 0.673 nan 8.270 nan 0.000 0.462 84 A N 0.017 122.781 122.820 -0.094 0.000 2.208 84 A HA 0.194 4.514 4.320 -0.000 0.000 0.209 84 A C 0.535 177.895 177.584 -0.373 0.000 1.161 84 A CA 0.444 52.391 52.037 -0.151 0.000 0.782 84 A CB -0.209 18.728 19.000 -0.106 0.000 0.816 84 A HN 0.151 nan 8.150 nan 0.000 0.477 85 V N -2.207 117.462 119.914 -0.410 0.000 2.834 85 V HA 0.890 5.010 4.120 -0.000 0.000 0.313 85 V C -0.242 175.716 176.094 -0.228 0.000 1.060 85 V CA -0.049 61.875 62.300 -0.626 0.000 0.989 85 V CB 1.281 32.822 31.823 -0.470 0.000 1.041 85 V HN 0.847 nan 8.190 nan 0.000 0.459 86 S N 1.517 117.179 115.700 -0.063 0.000 2.656 86 S HA 0.470 4.940 4.470 -0.000 0.000 0.265 86 S C 0.299 175.020 174.600 0.202 0.000 1.132 86 S CA -0.329 57.898 58.200 0.045 0.000 0.819 86 S CB 0.790 64.010 63.200 0.034 0.000 1.119 86 S HN 0.674 nan 8.310 nan 0.000 0.476 87 I N 1.224 121.873 120.570 0.132 0.000 2.252 87 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 87 I C 1.753 177.971 176.117 0.168 0.000 1.102 87 I CA 1.455 62.850 61.300 0.158 0.000 1.385 87 I CB -0.470 37.573 38.000 0.072 0.000 1.064 87 I HN 0.651 nan 8.210 nan 0.000 0.414 88 D N 0.225 120.694 120.400 0.116 0.000 2.149 88 D HA -0.248 4.392 4.640 -0.000 0.000 0.198 88 D C 1.898 178.246 176.300 0.080 0.000 0.990 88 D CA 1.333 55.381 54.000 0.081 0.000 0.839 88 D CB -0.390 40.445 40.800 0.058 0.000 0.948 88 D HN 0.384 nan 8.370 nan 0.000 0.460 89 Y N 0.473 120.740 120.300 -0.054 0.000 2.114 89 Y HA -0.336 4.214 4.550 -0.000 0.000 0.282 89 Y C 2.016 177.739 175.900 -0.295 0.000 1.165 89 Y CA 1.696 59.684 58.100 -0.187 0.000 1.148 89 Y CB -0.490 37.822 38.460 -0.245 0.000 0.972 89 Y HN -0.032 nan 8.280 nan 0.000 0.504 90 Y N 0.372 120.699 120.300 0.046 0.000 2.286 90 Y HA -0.103 4.447 4.550 -0.000 0.000 0.293 90 Y C 2.398 178.237 175.900 -0.103 0.000 1.124 90 Y CA 1.639 59.694 58.100 -0.075 0.000 1.178 90 Y CB -0.374 38.101 38.460 0.025 0.000 1.010 90 Y HN 0.185 nan 8.280 nan 0.000 0.536 91 E N -0.274 119.973 120.200 0.078 0.000 2.110 91 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 91 E C 1.402 177.978 176.600 -0.040 0.000 0.988 91 E CA 0.765 57.178 56.400 0.022 0.000 0.804 91 E CB -0.164 29.553 29.700 0.029 0.000 0.745 91 E HN 0.169 nan 8.360 nan 0.000 0.458 95 L N 1.361 122.587 121.223 0.005 0.000 2.334 95 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 95 L C 1.555 178.446 176.870 0.035 0.000 1.036 95 L CA -0.253 54.610 54.840 0.038 0.000 0.807 95 L CB 2.029 44.152 42.059 0.107 0.000 1.231 95 L HN 0.169 nan 8.230 nan 0.000 0.438 96 T N -2.200 112.355 114.554 0.002 0.000 3.044 96 T HA 0.191 4.541 4.350 -0.000 0.000 0.260 96 T C 0.048 174.709 174.700 -0.066 0.000 1.019 96 T CA -0.293 61.793 62.100 -0.023 0.000 0.921 96 T CB -0.008 68.843 68.868 -0.029 0.000 1.053 96 T HN 0.615 nan 8.240 nan 0.000 0.533 97 K N 0.676 121.032 120.400 -0.074 0.000 2.546 97 K HA 0.587 4.907 4.320 -0.000 0.000 0.264 97 K C -1.418 175.084 176.600 -0.165 0.000 0.937 97 K CA -1.076 55.130 56.287 -0.136 0.000 0.833 97 K CB 1.286 33.720 32.500 -0.111 0.000 1.378 97 K HN 0.064 nan 8.250 nan 0.000 0.432 98 I N 4.050 124.453 120.570 -0.279 0.000 2.533 98 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 98 I C -1.653 174.436 176.117 -0.047 0.000 1.109 98 I CA -1.786 59.323 61.300 -0.318 0.000 1.412 98 I CB 0.512 38.299 38.000 -0.355 0.000 1.396 98 I HN 0.567 nan 8.210 nan 0.000 0.543 99 P HA 0.041 nan 4.420 nan 0.000 0.269 99 P C -0.158 177.209 177.300 0.111 0.000 1.215 99 P CA -0.061 63.110 63.100 0.117 0.000 0.780 99 P CB 0.779 32.597 31.700 0.198 0.000 0.898 100 E N 0.613 120.865 120.200 0.088 0.000 2.230 100 E HA -0.016 4.333 4.350 -0.000 0.000 0.192 100 E C 0.547 177.191 176.600 0.074 0.000 0.987 100 E CA 0.612 57.061 56.400 0.081 0.000 0.841 100 E CB 0.155 29.881 29.700 0.044 0.000 0.783 100 E HN 0.363 nan 8.360 nan 0.000 0.481 101 R N -0.273 120.276 120.500 0.082 0.000 2.888 101 R HA 0.606 4.946 4.340 -0.000 0.000 0.264 101 R C 0.236 176.584 176.300 0.081 0.000 1.045 101 R CA -0.105 56.033 56.100 0.064 0.000 0.962 101 R CB 1.346 31.699 30.300 0.089 0.000 1.210 101 R HN 0.170 nan 8.270 nan 0.000 0.479 102 G N 0.865 109.642 108.800 -0.038 0.000 2.655 102 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.680 102 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.680 102 G C -1.981 172.817 174.900 -0.169 0.000 1.302 102 G CA -0.405 44.645 45.100 -0.083 0.000 0.872 102 G HN 0.385 nan 8.290 nan 0.000 0.540 103 P HA -0.096 nan 4.420 nan 0.000 0.220 103 P C 0.902 178.017 177.300 -0.308 0.000 1.148 103 P CA 1.730 64.599 63.100 -0.386 0.000 0.803 103 P CB -0.058 31.290 31.700 -0.586 0.000 0.782 104 Y N -0.769 119.629 120.300 0.162 0.000 2.461 104 Y HA 0.401 4.951 4.550 -0.000 0.000 0.277 104 Y C 2.411 178.500 175.900 0.314 0.000 1.182 104 Y CA -0.004 58.262 58.100 0.276 0.000 1.276 104 Y CB -0.810 37.830 38.460 0.300 0.000 1.087 104 Y HN 0.013 nan 8.280 nan 0.000 0.519 105 A N -0.108 122.865 122.820 0.255 0.000 1.993 105 A HA 0.511 4.831 4.320 -0.000 0.000 0.207 105 A C 1.554 179.241 177.584 0.172 0.000 1.224 105 A CA 0.398 52.560 52.037 0.209 0.000 0.749 105 A CB -0.414 18.669 19.000 0.139 0.000 0.884 105 A HN 0.149 nan 8.150 nan 0.000 0.467 106 A N 1.130 124.018 122.820 0.113 0.000 3.037 106 A HA 0.493 4.812 4.320 -0.000 0.000 0.272 106 A C 0.834 178.492 177.584 0.123 0.000 1.723 106 A CA -0.054 52.041 52.037 0.098 0.000 1.413 106 A CB -1.338 17.687 19.000 0.042 0.000 1.112 106 A HN 0.832 nan 8.150 nan 0.000 0.606 107 I N -0.899 119.771 120.570 0.167 0.000 3.976 107 I HA 0.225 4.395 4.170 -0.000 0.000 0.337 107 I C 0.404 176.613 176.117 0.152 0.000 1.359 107 I CA 0.055 61.453 61.300 0.165 0.000 1.098 107 I CB 0.170 38.303 38.000 0.222 0.000 1.027 107 I HN 0.302 nan 8.210 nan 0.000 0.394 108 T N -0.777 113.864 114.554 0.146 0.000 2.863 108 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 108 T C -0.128 174.622 174.700 0.082 0.000 1.009 108 T CA -0.597 61.582 62.100 0.131 0.000 0.989 108 T CB 2.304 71.257 68.868 0.142 0.000 1.004 108 T HN -0.045 nan 8.240 nan 0.000 0.455 109 V N 4.157 124.106 119.914 0.059 0.000 2.673 109 V HA 0.218 4.337 4.120 -0.000 0.000 0.303 109 V C -2.031 174.005 176.094 -0.098 0.000 1.046 109 V CA -1.278 61.039 62.300 0.028 0.000 1.126 109 V CB 0.220 32.068 31.823 0.041 0.000 0.934 109 V HN 0.799 nan 8.190 nan 0.000 0.487 110 P HA 0.141 nan 4.420 nan 0.000 0.271 110 P C 0.700 177.733 177.300 -0.445 0.000 1.233 110 P CA 0.340 63.327 63.100 -0.188 0.000 0.764 110 P CB 0.759 32.388 31.700 -0.119 0.000 0.825 111 G N 2.824 111.294 108.800 -0.550 0.000 2.986 111 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.213 111 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.213 111 G C 1.211 175.845 174.900 -0.442 0.000 1.156 111 G CA -0.037 44.610 45.100 -0.755 0.000 0.763 111 G HN 0.481 nan 8.290 nan 0.000 0.547 112 I N 1.036 121.260 120.570 -0.577 0.000 2.179 112 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 112 I C 2.954 178.415 176.117 -1.093 0.000 1.088 112 I CA 1.512 62.337 61.300 -0.792 0.000 1.357 112 I CB 0.076 37.565 38.000 -0.852 0.000 1.051 112 I HN 0.194 nan 8.210 nan 0.000 0.409 113 A N 0.544 122.715 122.820 -1.081 0.000 1.940 113 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 113 A C 2.334 179.848 177.584 -0.116 0.000 1.176 113 A CA 1.859 53.447 52.037 -0.749 0.000 0.631 113 A CB -1.663 16.812 19.000 -0.875 0.000 0.814 113 A HN 0.567 nan 8.150 nan 0.000 0.446 114 G N -0.266 108.635 108.800 0.168 0.000 2.422 114 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 114 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 114 G C 1.933 176.846 174.900 0.022 0.000 1.140 114 G CA 1.661 46.880 45.100 0.200 0.000 0.775 114 G HN 0.857 nan 8.290 nan 0.000 0.545 115 S N -0.475 115.176 115.700 -0.082 0.000 2.387 115 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 115 S C 2.029 176.642 174.600 0.022 0.000 1.026 115 S CA 1.026 59.177 58.200 -0.082 0.000 0.972 115 S CB -0.457 62.646 63.200 -0.161 0.000 0.814 115 S HN 0.438 nan 8.310 nan 0.000 0.477 116 W N 2.466 123.622 121.300 -0.240 0.000 2.363 116 W HA 0.067 4.727 4.660 -0.000 0.000 0.296 116 W C 2.170 178.485 176.519 -0.341 0.000 1.212 116 W CA 0.544 57.596 57.345 -0.489 0.000 1.260 116 W CB -1.446 27.316 29.460 -1.163 0.000 1.131 116 W HN 0.479 nan 8.180 nan 0.000 0.530 117 D N 0.142 120.604 120.400 0.104 0.000 2.104 117 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 117 D C 1.892 178.353 176.300 0.267 0.000 0.994 117 D CA 1.914 56.106 54.000 0.320 0.000 0.830 117 D CB 0.014 40.985 40.800 0.285 0.000 0.959 117 D HN -0.119 nan 8.370 nan 0.000 0.452 118 E N 0.011 120.297 120.200 0.143 0.000 2.051 118 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 118 E C 2.514 179.196 176.600 0.136 0.000 0.991 118 E CA 0.552 57.007 56.400 0.093 0.000 0.799 118 E CB -0.315 29.403 29.700 0.029 0.000 0.748 118 E HN 0.505 nan 8.360 nan 0.000 0.449 119 I N 0.383 121.076 120.570 0.203 0.000 2.179 119 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 119 I C 2.391 178.686 176.117 0.296 0.000 1.088 119 I CA 0.983 62.464 61.300 0.302 0.000 1.357 119 I CB -0.332 37.812 38.000 0.241 0.000 1.051 119 I HN -0.004 nan 8.210 nan 0.000 0.409 120 F N 2.048 122.095 119.950 0.163 0.000 2.095 120 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 120 F C 2.702 178.582 175.800 0.133 0.000 1.104 120 F CA 1.732 59.855 58.000 0.205 0.000 1.232 120 F CB -0.286 38.941 39.000 0.378 0.000 0.987 120 F HN -0.141 nan 8.300 nan 0.000 0.475 121 R N -0.146 120.436 120.500 0.136 0.000 2.115 121 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 121 R C 1.998 178.185 176.300 -0.187 0.000 1.111 121 R CA 1.220 57.299 56.100 -0.036 0.000 0.976 121 R CB -0.185 30.160 30.300 0.075 0.000 0.870 121 R HN 0.199 nan 8.270 nan 0.000 0.445 122 K N -0.731 119.518 120.400 -0.252 0.000 2.284 122 K HA 0.071 4.391 4.320 -0.000 0.000 0.198 122 K C 1.330 177.455 176.600 -0.792 0.000 1.048 122 K CA 0.984 56.929 56.287 -0.570 0.000 0.987 122 K CB 0.326 32.335 32.500 -0.818 0.000 0.800 122 K HN 0.151 nan 8.250 nan 0.000 0.486 123 F N 0.344 120.165 119.950 -0.214 0.000 2.740 123 F HA 0.332 4.859 4.527 -0.000 0.000 0.304 123 F C 1.029 176.786 175.800 -0.073 0.000 1.098 123 F CA -0.638 57.208 58.000 -0.257 0.000 1.258 123 F CB -0.145 38.487 39.000 -0.613 0.000 1.061 123 F HN -0.248 nan 8.300 nan 0.000 0.598 124 A N 0.817 123.652 122.820 0.026 0.000 2.366 124 A HA 0.543 4.863 4.320 -0.000 0.000 0.249 124 A C 0.549 178.057 177.584 -0.127 0.000 1.084 124 A CA 0.559 52.569 52.037 -0.043 0.000 0.794 124 A CB -0.112 18.762 19.000 -0.211 0.000 1.034 124 A HN 0.284 nan 8.150 nan 0.000 0.491 128 I N 1.300 121.912 120.570 0.071 0.000 2.335 128 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 128 I C 2.033 178.059 176.117 -0.151 0.000 1.129 128 I CA 1.718 62.884 61.300 -0.223 0.000 1.402 128 I CB 0.218 37.799 38.000 -0.699 0.000 1.069 128 I HN 0.538 nan 8.210 nan 0.000 0.424 129 A N 0.134 122.900 122.820 -0.090 0.000 1.933 129 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 129 A C 1.956 179.510 177.584 -0.049 0.000 1.175 129 A CA 1.982 53.978 52.037 -0.068 0.000 0.628 129 A CB -0.560 18.415 19.000 -0.042 0.000 0.814 129 A HN 0.483 nan 8.150 nan 0.000 0.444 130 D N -0.257 120.129 120.400 -0.024 0.000 2.194 130 D HA -0.021 4.619 4.640 -0.000 0.000 0.204 130 D C 1.868 178.144 176.300 -0.040 0.000 0.964 130 D CA 0.860 54.845 54.000 -0.025 0.000 0.846 130 D CB -0.152 40.645 40.800 -0.004 0.000 0.962 130 D HN 0.508 nan 8.370 nan 0.000 0.490 131 I N 0.729 121.286 120.570 -0.021 0.000 2.315 131 I HA -0.177 3.992 4.170 -0.000 0.000 0.248 131 I C 2.127 178.182 176.117 -0.103 0.000 1.117 131 I CA 0.754 62.034 61.300 -0.033 0.000 1.404 131 I CB 0.054 38.087 38.000 0.056 0.000 1.071 131 I HN -0.071 nan 8.210 nan 0.000 0.419 132 L N 0.042 121.199 121.223 -0.110 0.000 2.567 132 L HA -0.011 4.329 4.340 -0.000 0.000 0.225 132 L C 2.306 179.067 176.870 -0.182 0.000 1.119 132 L CA 0.250 54.990 54.840 -0.166 0.000 0.871 132 L CB -0.395 41.614 42.059 -0.084 0.000 1.036 132 L HN 0.278 nan 8.230 nan 0.000 0.459 133 E N 1.566 121.691 120.200 -0.124 0.000 2.070 133 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 133 E C -0.590 175.933 176.600 -0.129 0.000 1.004 133 E CA 1.643 57.981 56.400 -0.104 0.000 0.805 133 E CB -0.496 29.160 29.700 -0.073 0.000 0.744 133 E HN 0.301 nan 8.360 nan 0.000 0.451 134 P HA -0.132 nan 4.420 nan 0.000 0.215 134 P C 1.038 178.216 177.300 -0.203 0.000 1.153 134 P CA 2.102 65.107 63.100 -0.159 0.000 0.853 134 P CB -0.111 31.487 31.700 -0.169 0.000 0.788 135 A N -0.534 122.098 122.820 -0.313 0.000 1.858 135 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 135 A C 2.232 179.617 177.584 -0.332 0.000 1.190 135 A CA 1.570 53.336 52.037 -0.451 0.000 0.617 135 A CB -1.661 16.779 19.000 -0.934 0.000 0.827 135 A HN 0.081 nan 8.150 nan 0.000 0.443 136 I N -0.398 120.006 120.570 -0.277 0.000 2.127 136 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 136 I C 3.266 179.365 176.117 -0.031 0.000 1.075 136 I CA 1.798 63.050 61.300 -0.080 0.000 1.334 136 I CB -0.571 37.412 38.000 -0.027 0.000 1.040 136 I HN 0.479 nan 8.210 nan 0.000 0.405 137 R N 0.558 121.026 120.500 -0.054 0.000 2.081 137 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 137 R C 2.159 178.457 176.300 -0.004 0.000 1.131 137 R CA 2.293 58.377 56.100 -0.026 0.000 0.960 137 R CB -2.197 28.079 30.300 -0.039 0.000 0.856 137 R HN 0.431 nan 8.270 nan 0.000 0.436 138 T N 0.255 114.796 114.554 -0.022 0.000 2.821 138 T HA 0.059 4.409 4.350 -0.000 0.000 0.267 138 T C 2.401 177.171 174.700 0.117 0.000 1.046 138 T CA 1.299 63.416 62.100 0.029 0.000 1.139 138 T CB -0.380 68.458 68.868 -0.051 0.000 0.871 138 T HN 0.668 nan 8.240 nan 0.000 0.454 139 A N 0.959 123.834 122.820 0.092 0.000 1.898 139 A HA -0.040 4.279 4.320 -0.000 0.000 0.216 139 A C 2.565 180.212 177.584 0.106 0.000 1.181 139 A CA 1.936 54.064 52.037 0.152 0.000 0.620 139 A CB -0.940 18.174 19.000 0.191 0.000 0.819 139 A HN 0.432 nan 8.150 nan 0.000 0.442 140 S N -0.590 115.153 115.700 0.072 0.000 2.345 140 S HA 0.056 4.526 4.470 -0.000 0.000 0.219 140 S C 2.180 176.797 174.600 0.029 0.000 1.031 140 S CA 1.417 59.644 58.200 0.045 0.000 0.984 140 S CB -0.438 62.783 63.200 0.034 0.000 0.874 140 S HN 0.768 nan 8.310 nan 0.000 0.451 141 A N 0.217 123.056 122.820 0.031 0.000 2.014 141 A HA 0.482 4.802 4.320 -0.000 0.000 0.218 141 A C 1.412 179.010 177.584 0.024 0.000 1.163 141 A CA 1.160 53.210 52.037 0.022 0.000 0.652 141 A CB -1.345 17.668 19.000 0.021 0.000 0.808 141 A HN 1.484 nan 8.150 nan 0.000 0.449 142 G N -1.854 106.982 108.800 0.061 0.000 2.746 142 G HA2 0.224 4.184 3.960 -0.000 0.000 0.685 142 G HA3 0.224 4.184 3.960 -0.000 0.000 0.685 142 G C -0.436 174.538 174.900 0.122 0.000 1.350 142 G CA -0.306 44.814 45.100 0.034 0.000 0.837 142 G HN 1.791 nan 8.290 nan 0.000 0.564 143 F N -2.044 117.876 119.950 -0.050 0.000 2.631 143 F HA 0.799 5.326 4.527 -0.000 0.000 0.308 143 F C -2.985 172.777 175.800 -0.064 0.000 1.097 143 F CA -2.847 55.118 58.000 -0.058 0.000 0.952 143 F CB 1.388 40.345 39.000 -0.071 0.000 1.307 143 F HN 0.464 nan 8.300 nan 0.000 0.450 144 P HA 0.305 nan 4.420 nan 0.000 0.276 144 P C -0.080 177.239 177.300 0.032 0.000 1.243 144 P CA -0.227 62.854 63.100 -0.032 0.000 0.768 144 P CB 0.726 32.444 31.700 0.031 0.000 0.856 145 I N 0.563 121.069 120.570 -0.106 0.000 2.779 145 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 145 I C 0.536 176.728 176.117 0.125 0.000 1.134 145 I CA -0.443 60.858 61.300 0.002 0.000 1.398 145 I CB 0.673 38.646 38.000 -0.044 0.000 1.404 145 I HN 0.252 nan 8.210 nan 0.000 0.587 146 T N 1.099 115.772 114.554 0.199 0.000 2.824 146 T HA 0.170 4.520 4.350 -0.000 0.000 0.277 146 T C 0.683 175.499 174.700 0.193 0.000 0.975 146 T CA -0.273 61.932 62.100 0.176 0.000 0.966 146 T CB 1.491 70.463 68.868 0.173 0.000 1.054 146 T HN 0.780 nan 8.240 nan 0.000 0.533 147 Q N 0.469 120.356 119.800 0.144 0.000 2.119 147 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 147 Q C 2.008 178.095 176.000 0.145 0.000 0.972 147 Q CA 1.994 57.875 55.803 0.130 0.000 0.847 147 Q CB -0.743 28.052 28.738 0.096 0.000 0.903 147 Q HN 0.790 nan 8.270 nan 0.000 0.433 148 N N -1.360 117.429 118.700 0.148 0.000 2.120 148 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 148 N C 1.455 177.062 175.510 0.161 0.000 1.024 148 N CA 1.108 54.238 53.050 0.133 0.000 0.852 148 N CB -0.230 38.329 38.487 0.120 0.000 1.003 148 N HN 0.283 nan 8.380 nan 0.000 0.424 149 Y N 1.468 121.838 120.300 0.118 0.000 2.200 149 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 149 Y C 2.873 178.879 175.900 0.177 0.000 1.137 149 Y CA 1.365 59.559 58.100 0.156 0.000 1.163 149 Y CB -0.378 38.209 38.460 0.212 0.000 0.988 149 Y HN -0.064 nan 8.280 nan 0.000 0.518 150 S N -0.158 115.737 115.700 0.325 0.000 2.370 150 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 150 S C 1.711 176.401 174.600 0.149 0.000 1.033 150 S CA 1.885 60.225 58.200 0.233 0.000 1.011 150 S CB -0.528 62.781 63.200 0.182 0.000 0.852 150 S HN 0.568 nan 8.310 nan 0.000 0.457 151 D N 0.820 121.292 120.400 0.120 0.000 2.178 151 D HA -0.022 4.618 4.640 -0.000 0.000 0.201 151 D C 2.212 178.558 176.300 0.076 0.000 0.980 151 D CA 1.028 55.080 54.000 0.088 0.000 0.842 151 D CB -0.570 40.273 40.800 0.072 0.000 0.948 151 D HN 0.381 nan 8.370 nan 0.000 0.472 152 S N 0.254 115.982 115.700 0.047 0.000 2.368 152 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 152 S C 2.175 176.902 174.600 0.212 0.000 1.030 152 S CA 0.470 58.692 58.200 0.037 0.000 0.999 152 S CB -0.060 63.046 63.200 -0.157 0.000 0.844 152 S HN 0.277 nan 8.310 nan 0.000 0.459 153 I N 1.649 122.354 120.570 0.224 0.000 2.202 153 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 153 I C 2.738 179.008 176.117 0.255 0.000 1.091 153 I CA 1.077 62.558 61.300 0.302 0.000 1.368 153 I CB -0.586 37.537 38.000 0.206 0.000 1.058 153 I HN 0.255 nan 8.210 nan 0.000 0.410 154 A N 0.900 123.821 122.820 0.168 0.000 1.917 154 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 154 A C 2.364 180.010 177.584 0.103 0.000 1.182 154 A CA 1.860 53.973 52.037 0.127 0.000 0.633 154 A CB -0.641 18.416 19.000 0.095 0.000 0.819 154 A HN 0.308 nan 8.150 nan 0.000 0.448 155 R N -0.513 120.040 120.500 0.089 0.000 2.189 155 R HA 0.010 4.350 4.340 -0.000 0.000 0.223 155 R C 2.183 178.500 176.300 0.028 0.000 1.092 155 R CA 1.278 57.407 56.100 0.050 0.000 0.989 155 R CB -0.105 30.214 30.300 0.032 0.000 0.876 155 R HN 0.510 nan 8.270 nan 0.000 0.457 156 S N -0.120 115.613 115.700 0.055 0.000 2.458 156 S HA 0.083 4.552 4.470 -0.000 0.000 0.223 156 S C 1.897 176.381 174.600 -0.192 0.000 1.019 156 S CA 0.515 58.661 58.200 -0.090 0.000 0.937 156 S CB 0.319 63.453 63.200 -0.110 0.000 0.788 156 S HN 0.432 nan 8.310 nan 0.000 0.511 157 A N 2.703 125.537 122.820 0.024 0.000 1.903 157 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 157 A C -0.217 177.363 177.584 -0.006 0.000 1.191 157 A CA 1.772 53.863 52.037 0.089 0.000 0.638 157 A CB -1.907 17.196 19.000 0.171 0.000 0.823 157 A HN 0.390 nan 8.150 nan 0.000 0.451 158 P HA -0.060 nan 4.420 nan 0.000 0.223 158 P C 1.301 178.570 177.300 -0.053 0.000 1.151 158 P CA 1.653 64.739 63.100 -0.023 0.000 0.787 158 P CB -0.048 31.647 31.700 -0.009 0.000 0.788 159 V N -3.710 116.149 119.914 -0.091 0.000 3.523 159 V HA 0.195 4.315 4.120 -0.000 0.000 0.255 159 V C 1.587 177.620 176.094 -0.100 0.000 1.226 159 V CA 0.605 62.853 62.300 -0.086 0.000 1.092 159 V CB -0.698 31.078 31.823 -0.079 0.000 0.817 159 V HN 0.140 nan 8.190 nan 0.000 0.458 160 I N -2.457 117.978 120.570 -0.226 0.000 4.442 160 I HA 0.593 4.763 4.170 -0.000 0.000 0.331 160 I C 1.718 177.729 176.117 -0.176 0.000 1.364 160 I CA 0.437 61.629 61.300 -0.181 0.000 1.207 160 I CB 0.178 37.896 38.000 -0.470 0.000 1.298 160 I HN 0.022 nan 8.210 nan 0.000 0.463 161 G N 2.317 111.036 108.800 -0.135 0.000 2.535 161 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 161 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 161 G C 1.501 176.454 174.900 0.088 0.000 1.122 161 G CA 0.974 46.165 45.100 0.152 0.000 0.769 161 G HN 0.642 nan 8.290 nan 0.000 0.549 162 Q N -0.276 119.450 119.800 -0.122 0.000 2.432 162 Q HA -0.007 4.333 4.340 -0.000 0.000 0.205 162 Q C -0.317 175.509 176.000 -0.290 0.000 0.945 162 Q CA 0.128 55.785 55.803 -0.243 0.000 0.924 162 Q CB -0.241 28.261 28.738 -0.394 0.000 1.016 162 Q HN 0.448 nan 8.270 nan 0.000 0.503 163 Y N 1.832 122.188 120.300 0.093 0.000 2.452 163 Y HA 0.236 4.785 4.550 -0.000 0.000 0.348 163 Y C 1.435 177.427 175.900 0.154 0.000 0.985 163 Y CA -0.757 57.407 58.100 0.106 0.000 1.214 163 Y CB 1.044 39.562 38.460 0.097 0.000 1.136 163 Y HN 0.006 nan 8.280 nan 0.000 0.523 164 R N 2.406 123.031 120.500 0.208 0.000 2.096 164 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 164 R C 2.158 178.537 176.300 0.132 0.000 1.139 164 R CA 2.093 58.272 56.100 0.132 0.000 0.952 164 R CB -0.874 29.472 30.300 0.076 0.000 0.854 164 R HN 0.939 nan 8.270 nan 0.000 0.436 165 G N -1.126 107.768 108.800 0.156 0.000 2.450 165 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 165 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 165 G C 1.243 176.236 174.900 0.155 0.000 1.130 165 G CA 0.813 45.977 45.100 0.107 0.000 0.760 165 G HN 0.580 nan 8.290 nan 0.000 0.557 166 W N 1.819 123.178 121.300 0.099 0.000 2.560 166 W HA 0.002 4.662 4.660 0.000 0.000 0.303 166 W C 3.031 179.624 176.519 0.124 0.000 1.151 166 W CA 2.048 59.489 57.345 0.160 0.000 1.426 166 W CB -0.378 29.175 29.460 0.156 0.000 1.135 166 W HN 0.203 nan 8.180 nan 0.000 0.522 167 S N 0.238 116.059 115.700 0.201 0.000 2.383 167 S HA -0.265 4.204 4.470 -0.000 0.000 0.229 167 S C 1.918 176.402 174.600 -0.192 0.000 1.030 167 S CA 1.902 60.069 58.200 -0.056 0.000 1.002 167 S CB -1.470 61.823 63.200 0.155 0.000 0.829 167 S HN 0.342 nan 8.310 nan 0.000 0.467 168 S N 1.444 117.070 115.700 -0.124 0.000 2.442 168 S HA 0.090 4.560 4.470 -0.000 0.000 0.236 168 S C 1.723 176.166 174.600 -0.262 0.000 1.007 168 S CA 0.959 59.069 58.200 -0.149 0.000 0.965 168 S CB -0.698 62.448 63.200 -0.091 0.000 0.773 168 S HN 0.637 nan 8.310 nan 0.000 0.504 169 I N -0.853 119.458 120.570 -0.431 0.000 2.685 169 I HA 0.240 4.410 4.170 -0.000 0.000 0.251 169 I C 0.527 176.131 176.117 -0.855 0.000 1.102 169 I CA 0.202 61.095 61.300 -0.678 0.000 1.442 169 I CB -0.024 37.395 38.000 -0.969 0.000 1.194 169 I HN 0.178 nan 8.210 nan 0.000 0.448 173 N N 0.872 119.534 118.700 -0.063 0.000 2.268 173 N HA 0.380 5.119 4.740 -0.000 0.000 0.204 173 N C 1.104 176.599 175.510 -0.026 0.000 1.124 173 N CA 0.605 53.631 53.050 -0.040 0.000 0.838 173 N CB 0.612 39.080 38.487 -0.033 0.000 0.994 173 N HN 0.413 nan 8.380 nan 0.000 0.489 174 G N 0.709 109.493 108.800 -0.028 0.000 2.179 174 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.260 174 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.260 174 G C 0.211 175.114 174.900 0.005 0.000 0.977 174 G CA 0.617 45.712 45.100 -0.009 0.000 0.641 174 G HN 0.503 nan 8.290 nan 0.000 0.533 175 S N -1.523 114.178 115.700 0.001 0.000 2.709 175 S HA 0.780 5.250 4.470 -0.000 0.000 0.302 175 S C -0.286 174.327 174.600 0.022 0.000 1.127 175 S CA -0.383 57.828 58.200 0.018 0.000 0.905 175 S CB 2.544 65.753 63.200 0.015 0.000 1.151 175 S HN 0.991 nan 8.310 nan 0.000 0.510 176 V N 2.845 122.785 119.914 0.044 0.000 2.427 176 V HA 0.311 4.431 4.120 -0.000 0.000 0.268 176 V C -2.193 173.934 176.094 0.055 0.000 1.046 176 V CA -1.250 61.087 62.300 0.061 0.000 0.970 176 V CB 0.125 31.998 31.823 0.084 0.000 1.001 176 V HN 0.738 nan 8.190 nan 0.000 0.476 177 P HA 0.146 nan 4.420 nan 0.000 0.268 177 P C -0.314 177.031 177.300 0.075 0.000 1.204 177 P CA 0.066 63.198 63.100 0.052 0.000 0.768 177 P CB 0.543 32.276 31.700 0.055 0.000 0.842 178 V N 0.143 120.090 119.914 0.055 0.000 2.997 178 V HA 0.733 4.853 4.120 -0.000 0.000 0.311 178 V C 0.306 176.440 176.094 0.067 0.000 1.066 178 V CA -1.374 60.964 62.300 0.063 0.000 1.039 178 V CB 0.548 32.398 31.823 0.045 0.000 1.081 178 V HN 0.648 nan 8.190 nan 0.000 0.467 179 A N 1.520 124.387 122.820 0.077 0.000 2.565 179 A HA 0.486 4.806 4.320 -0.000 0.000 0.237 179 A C 1.581 179.195 177.584 0.050 0.000 1.053 179 A CA 0.765 52.849 52.037 0.079 0.000 0.755 179 A CB -0.847 18.202 19.000 0.081 0.000 0.980 179 A HN 2.796 nan 8.150 nan 0.000 0.506 180 G N 1.176 109.999 108.800 0.039 0.000 2.258 180 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.233 180 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.233 180 G C 0.160 175.053 174.900 -0.012 0.000 1.006 180 G CA 0.354 45.465 45.100 0.018 0.000 0.620 180 G HN 0.891 nan 8.290 nan 0.000 0.511 181 E N 1.055 121.244 120.200 -0.018 0.000 2.392 181 E HA 0.319 4.669 4.350 -0.000 0.000 0.264 181 E C 0.425 176.958 176.600 -0.112 0.000 1.024 181 E CA -0.370 56.002 56.400 -0.047 0.000 0.903 181 E CB 0.769 30.450 29.700 -0.031 0.000 0.963 181 E HN 0.228 nan 8.360 nan 0.000 0.432 182 I N 3.723 124.219 120.570 -0.123 0.000 2.396 182 I HA 0.041 4.211 4.170 -0.000 0.000 0.289 182 I C 0.042 176.008 176.117 -0.252 0.000 1.056 182 I CA -0.348 60.838 61.300 -0.189 0.000 1.365 182 I CB -0.068 37.859 38.000 -0.121 0.000 1.407 182 I HN 0.347 nan 8.210 nan 0.000 0.509 183 L N 8.705 129.659 121.223 -0.448 0.000 2.265 183 L HA 0.402 4.742 4.340 -0.000 0.000 0.289 183 L C -0.193 176.480 176.870 -0.327 0.000 1.033 183 L CA -0.044 54.547 54.840 -0.416 0.000 0.814 183 L CB 0.364 42.078 42.059 -0.574 0.000 1.203 183 L HN 0.452 nan 8.230 nan 0.000 0.423 184 K N 4.550 124.835 120.400 -0.191 0.000 2.164 184 K HA 0.492 4.812 4.320 -0.000 0.000 0.258 184 K C -0.834 175.711 176.600 -0.092 0.000 0.951 184 K CA -0.516 55.709 56.287 -0.104 0.000 0.844 184 K CB 1.580 34.031 32.500 -0.082 0.000 1.099 184 K HN 0.569 nan 8.250 nan 0.000 0.435 185 Q N 2.592 122.384 119.800 -0.014 0.000 3.122 185 Q HA 0.133 4.473 4.340 -0.000 0.000 0.282 185 Q C -1.961 174.066 176.000 0.044 0.000 0.947 185 Q CA -1.613 54.192 55.803 0.003 0.000 0.812 185 Q CB 1.248 30.045 28.738 0.099 0.000 1.333 185 Q HN 0.392 nan 8.270 nan 0.000 0.430 186 P HA -0.217 nan 4.420 nan 0.000 0.215 186 P C 0.279 177.605 177.300 0.043 0.000 1.153 186 P CA 1.346 64.459 63.100 0.022 0.000 0.853 186 P CB 0.495 32.190 31.700 -0.008 0.000 0.788 187 D N -0.347 120.068 120.400 0.025 0.000 2.117 187 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 187 D C 2.067 178.426 176.300 0.097 0.000 0.982 187 D CA 0.660 54.680 54.000 0.034 0.000 0.828 187 D CB -0.864 39.931 40.800 -0.009 0.000 0.967 187 D HN 0.071 nan 8.370 nan 0.000 0.464 188 L N 1.105 122.416 121.223 0.147 0.000 2.046 188 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 188 L C 2.132 179.201 176.870 0.332 0.000 1.077 188 L CA 1.664 56.659 54.840 0.259 0.000 0.747 188 L CB -0.865 41.394 42.059 0.332 0.000 0.896 188 L HN -0.031 nan 8.230 nan 0.000 0.432 189 A N -0.796 122.187 122.820 0.271 0.000 1.940 189 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 189 A C 2.260 179.981 177.584 0.227 0.000 1.176 189 A CA 1.840 54.034 52.037 0.263 0.000 0.631 189 A CB -0.695 18.393 19.000 0.147 0.000 0.814 189 A HN 0.553 nan 8.150 nan 0.000 0.446 190 E N 0.230 120.522 120.200 0.153 0.000 2.106 190 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 190 E C 2.151 178.823 176.600 0.120 0.000 0.984 190 E CA 1.551 58.016 56.400 0.109 0.000 0.806 190 E CB -0.338 29.401 29.700 0.064 0.000 0.750 190 E HN 0.479 nan 8.360 nan 0.000 0.458 191 S N -0.381 115.396 115.700 0.129 0.000 2.368 191 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 191 S C 1.582 176.234 174.600 0.087 0.000 1.030 191 S CA 1.169 59.427 58.200 0.096 0.000 0.999 191 S CB -0.450 62.821 63.200 0.117 0.000 0.844 191 S HN 0.295 nan 8.310 nan 0.000 0.459 192 F N 1.575 121.624 119.950 0.166 0.000 2.186 192 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 192 F C 2.481 178.319 175.800 0.062 0.000 1.090 192 F CA 0.855 58.938 58.000 0.139 0.000 1.307 192 F CB -0.328 38.746 39.000 0.124 0.000 1.019 192 F HN 0.066 nan 8.300 nan 0.000 0.489 193 R N 0.501 121.140 120.500 0.231 0.000 2.081 193 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 193 R C 1.051 177.392 176.300 0.069 0.000 1.131 193 R CA 0.616 56.786 56.100 0.116 0.000 0.960 193 R CB -0.513 29.838 30.300 0.086 0.000 0.856 193 R HN 0.202 nan 8.270 nan 0.000 0.436 197 E N 1.796 121.957 120.200 -0.065 0.000 2.086 197 E HA 0.139 4.489 4.350 -0.000 0.000 0.190 197 E C 1.119 177.694 176.600 -0.043 0.000 0.975 197 E CA 1.172 57.547 56.400 -0.042 0.000 0.813 197 E CB -0.004 29.687 29.700 -0.014 0.000 0.768 197 E HN 0.796 nan 8.360 nan 0.000 0.457 198 E N -0.138 120.038 120.200 -0.041 0.000 2.498 198 E HA 0.307 4.657 4.350 -0.000 0.000 0.203 198 E C 0.383 176.964 176.600 -0.032 0.000 1.013 198 E CA 0.193 56.581 56.400 -0.020 0.000 0.927 198 E CB 1.188 30.894 29.700 0.010 0.000 1.012 198 E HN 0.160 nan 8.360 nan 0.000 0.482 199 G N 0.616 109.345 108.800 -0.119 0.000 2.662 199 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.686 199 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.686 199 G C -0.052 174.791 174.900 -0.094 0.000 1.271 199 G CA -0.745 44.246 45.100 -0.181 0.000 0.816 199 G HN 0.054 nan 8.290 nan 0.000 0.608 200 F N 0.419 120.401 119.950 0.054 0.000 2.161 200 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 200 F C 2.794 178.733 175.800 0.232 0.000 1.089 200 F CA 1.848 59.945 58.000 0.162 0.000 1.282 200 F CB -0.242 38.884 39.000 0.210 0.000 1.010 200 F HN 0.487 nan 8.300 nan 0.000 0.485 201 R N 0.988 121.731 120.500 0.406 0.000 2.193 201 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 201 R C 2.227 178.753 176.300 0.376 0.000 1.110 201 R CA 1.284 57.635 56.100 0.418 0.000 0.988 201 R CB -0.826 29.639 30.300 0.276 0.000 0.871 201 R HN 0.305 nan 8.270 nan 0.000 0.458 202 S N -0.843 115.002 115.700 0.243 0.000 2.465 202 S HA -0.191 4.279 4.470 -0.000 0.000 0.241 202 S C 1.819 176.503 174.600 0.140 0.000 1.000 202 S CA 0.917 59.214 58.200 0.161 0.000 0.964 202 S CB -0.720 62.535 63.200 0.092 0.000 0.763 202 S HN 0.462 nan 8.310 nan 0.000 0.512 203 F N 1.556 121.489 119.950 -0.029 0.000 2.202 203 F HA -0.067 4.460 4.527 -0.000 0.000 0.301 203 F C 1.535 177.108 175.800 -0.378 0.000 1.082 203 F CA 1.258 59.094 58.000 -0.274 0.000 1.313 203 F CB -0.108 38.576 39.000 -0.528 0.000 1.024 203 F HN 0.216 nan 8.300 nan 0.000 0.495 204 Y N -0.865 119.605 120.300 0.284 0.000 2.535 204 Y HA 0.127 4.677 4.550 -0.000 0.000 0.266 204 Y C 1.154 177.117 175.900 0.105 0.000 1.088 204 Y CA 0.369 58.588 58.100 0.198 0.000 1.285 204 Y CB -0.019 38.604 38.460 0.270 0.000 1.166 204 Y HN 0.174 nan 8.280 nan 0.000 0.525 205 D N -1.811 118.730 120.400 0.236 0.000 2.562 205 D HA 0.282 4.922 4.640 -0.000 0.000 0.246 205 D C 0.797 177.151 176.300 0.090 0.000 1.347 205 D CA 0.154 54.241 54.000 0.145 0.000 0.800 205 D CB -0.094 40.794 40.800 0.146 0.000 1.111 205 D HN 0.131 nan 8.370 nan 0.000 0.508 206 G N -0.390 108.453 108.800 0.072 0.000 3.122 206 G HA2 0.368 4.328 3.960 -0.000 0.000 0.180 206 G HA3 0.368 4.328 3.960 -0.000 0.000 0.180 206 G C 0.706 175.613 174.900 0.011 0.000 1.279 206 G CA -0.246 44.881 45.100 0.044 0.000 0.987 206 G HN -0.008 nan 8.290 nan 0.000 0.589 207 S N -0.448 115.256 115.700 0.006 0.000 2.370 207 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 207 S C 2.335 176.915 174.600 -0.033 0.000 1.033 207 S CA 1.375 59.570 58.200 -0.009 0.000 1.011 207 S CB -0.387 62.812 63.200 -0.002 0.000 0.852 207 S HN 0.357 nan 8.310 nan 0.000 0.457 208 L N 2.048 123.246 121.223 -0.040 0.000 2.046 208 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 208 L C 2.363 179.123 176.870 -0.183 0.000 1.077 208 L CA 1.859 56.644 54.840 -0.092 0.000 0.747 208 L CB -1.166 40.849 42.059 -0.074 0.000 0.896 208 L HN 0.248 nan 8.230 nan 0.000 0.432 209 A N -0.745 121.970 122.820 -0.175 0.000 1.908 209 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 209 A C 2.004 179.517 177.584 -0.117 0.000 1.181 209 A CA 2.004 53.927 52.037 -0.189 0.000 0.627 209 A CB -0.853 18.104 19.000 -0.071 0.000 0.818 209 A HN 0.550 nan 8.150 nan 0.000 0.445 210 D N -0.066 120.292 120.400 -0.069 0.000 2.117 210 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 210 D C 1.875 178.137 176.300 -0.063 0.000 0.982 210 D CA 1.121 55.092 54.000 -0.048 0.000 0.828 210 D CB -0.359 40.425 40.800 -0.027 0.000 0.967 210 D HN 0.533 nan 8.370 nan 0.000 0.464 211 I N 0.729 121.253 120.570 -0.076 0.000 2.226 211 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 211 I C 2.390 178.440 176.117 -0.111 0.000 1.100 211 I CA 0.667 61.918 61.300 -0.081 0.000 1.374 211 I CB -0.108 37.847 38.000 -0.075 0.000 1.057 211 I HN -0.047 nan 8.210 nan 0.000 0.413 212 I N 0.433 120.914 120.570 -0.148 0.000 2.142 212 I HA -0.309 3.860 4.170 -0.000 0.000 0.240 212 I C 2.418 178.466 176.117 -0.116 0.000 1.078 212 I CA 1.326 62.524 61.300 -0.169 0.000 1.343 212 I CB -0.309 37.554 38.000 -0.227 0.000 1.046 212 I HN 0.145 nan 8.210 nan 0.000 0.405 213 I N 1.094 121.611 120.570 -0.088 0.000 2.226 213 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 213 I C 2.836 178.926 176.117 -0.045 0.000 1.100 213 I CA 1.763 63.032 61.300 -0.051 0.000 1.374 213 I CB -1.677 36.304 38.000 -0.031 0.000 1.057 213 I HN 0.196 nan 8.210 nan 0.000 0.413 214 A N 0.822 123.613 122.820 -0.048 0.000 1.933 214 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 214 A C 2.388 179.943 177.584 -0.048 0.000 1.175 214 A CA 1.636 53.649 52.037 -0.039 0.000 0.628 214 A CB -1.281 17.697 19.000 -0.037 0.000 0.814 214 A HN 0.442 nan 8.150 nan 0.000 0.444 215 G N -1.029 107.729 108.800 -0.070 0.000 2.708 215 G HA2 0.118 4.078 3.960 -0.000 0.000 0.210 215 G HA3 0.118 4.078 3.960 -0.000 0.000 0.210 215 G C 1.114 175.968 174.900 -0.076 0.000 1.141 215 G CA 0.600 45.650 45.100 -0.082 0.000 0.788 215 G HN 0.445 nan 8.290 nan 0.000 0.531 216 L N -0.530 120.657 121.223 -0.061 0.000 2.693 216 L HA 0.282 4.622 4.340 -0.000 0.000 0.235 216 L C 0.520 177.373 176.870 -0.029 0.000 1.127 216 L CA -0.369 54.441 54.840 -0.050 0.000 0.914 216 L CB 0.397 42.430 42.059 -0.045 0.000 1.193 216 L HN -0.028 nan 8.230 nan 0.000 0.502 217 E N 0.719 120.906 120.200 -0.023 0.000 2.480 217 E HA 0.229 4.579 4.350 -0.000 0.000 0.258 217 E C 1.119 177.717 176.600 -0.004 0.000 0.984 217 E CA 1.153 57.548 56.400 -0.009 0.000 0.930 217 E CB 0.488 30.183 29.700 -0.009 0.000 0.936 217 E HN 0.308 nan 8.360 nan 0.000 0.466 218 G N 2.552 111.355 108.800 0.006 0.000 2.225 218 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 218 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 218 G C 1.141 176.048 174.900 0.011 0.000 0.988 218 G CA 0.963 46.071 45.100 0.012 0.000 0.625 218 G HN 0.692 nan 8.290 nan 0.000 0.527 219 T N -1.987 112.563 114.554 -0.007 0.000 3.043 219 T HA 0.396 4.746 4.350 -0.000 0.000 0.263 219 T C 2.593 177.255 174.700 -0.064 0.000 1.094 219 T CA 1.989 64.071 62.100 -0.030 0.000 1.127 219 T CB 0.077 68.909 68.868 -0.060 0.000 0.905 219 T HN 2.287 nan 8.240 nan 0.000 0.490 220 G N 0.807 109.597 108.800 -0.017 0.000 2.194 220 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 220 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 220 G C 0.276 175.194 174.900 0.029 0.000 0.987 220 G CA 0.323 45.444 45.100 0.034 0.000 0.635 220 G HN 0.974 nan 8.290 nan 0.000 0.520 221 S N 1.688 117.360 115.700 -0.047 0.000 2.558 221 S HA 0.376 4.846 4.470 -0.000 0.000 0.293 221 S C 0.166 174.809 174.600 0.071 0.000 1.292 221 S CA 0.215 58.408 58.200 -0.012 0.000 1.063 221 S CB 1.096 64.278 63.200 -0.030 0.000 0.831 221 S HN 0.319 nan 8.310 nan 0.000 0.499 222 P HA 0.120 nan 4.420 nan 0.000 0.240 222 P C 0.052 177.369 177.300 0.028 0.000 1.190 222 P CA 0.103 63.241 63.100 0.064 0.000 0.781 222 P CB 0.011 31.699 31.700 -0.020 0.000 0.931 223 L N 1.479 122.724 121.223 0.037 0.000 2.584 223 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 223 L C 1.180 178.071 176.870 0.035 0.000 1.195 223 L CA 0.235 55.100 54.840 0.041 0.000 0.920 223 L CB -0.124 41.964 42.059 0.049 0.000 1.173 223 L HN 0.133 nan 8.230 nan 0.000 0.489 224 S N 0.381 116.105 115.700 0.040 0.000 2.704 224 S HA 0.285 4.755 4.470 -0.000 0.000 0.305 224 S C 0.714 175.342 174.600 0.046 0.000 1.107 224 S CA -0.554 57.667 58.200 0.036 0.000 0.993 224 S CB 1.784 65.004 63.200 0.034 0.000 1.110 224 S HN 0.693 nan 8.310 nan 0.000 0.534 225 D N 0.721 121.144 120.400 0.038 0.000 2.178 225 D HA -0.219 4.421 4.640 -0.000 0.000 0.201 225 D C 1.645 177.987 176.300 0.069 0.000 0.980 225 D CA 0.973 55.000 54.000 0.046 0.000 0.842 225 D CB -0.345 40.475 40.800 0.032 0.000 0.948 225 D HN 0.629 nan 8.370 nan 0.000 0.472 226 R N 0.655 121.192 120.500 0.061 0.000 2.090 226 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 226 R C 1.546 177.898 176.300 0.087 0.000 1.110 226 R CA 1.267 57.407 56.100 0.066 0.000 0.973 226 R CB 0.034 30.363 30.300 0.049 0.000 0.869 226 R HN 0.016 nan 8.270 nan 0.000 0.440 227 D N 0.804 121.258 120.400 0.089 0.000 2.123 227 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 227 D C 1.977 178.382 176.300 0.175 0.000 0.992 227 D CA 1.195 55.263 54.000 0.112 0.000 0.833 227 D CB -0.138 40.720 40.800 0.097 0.000 0.954 227 D HN 0.283 nan 8.370 nan 0.000 0.455 228 L N 0.452 121.795 121.223 0.200 0.000 1.994 228 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 228 L C 2.676 179.758 176.870 0.353 0.000 1.071 228 L CA 1.095 56.146 54.840 0.351 0.000 0.745 228 L CB -0.343 41.883 42.059 0.277 0.000 0.892 228 L HN -0.050 nan 8.230 nan 0.000 0.431 229 R N -0.034 120.598 120.500 0.221 0.000 2.127 229 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 229 R C 2.079 178.433 176.300 0.090 0.000 1.134 229 R CA 1.703 57.899 56.100 0.160 0.000 0.975 229 R CB -0.491 29.875 30.300 0.109 0.000 0.865 229 R HN 0.432 nan 8.270 nan 0.000 0.447 230 V N -2.131 117.835 119.914 0.087 0.000 3.306 230 V HA -0.018 4.102 4.120 -0.000 0.000 0.264 230 V C 0.661 176.757 176.094 0.003 0.000 1.149 230 V CA 0.070 62.392 62.300 0.037 0.000 1.143 230 V CB -1.020 30.831 31.823 0.048 0.000 0.767 230 V HN 0.114 nan 8.190 nan 0.000 0.476 231 Y N 3.138 123.388 120.300 -0.084 0.000 2.526 231 Y HA 0.529 5.079 4.550 -0.000 0.000 0.330 231 Y C 0.276 176.011 175.900 -0.276 0.000 1.156 231 Y CA -0.476 57.521 58.100 -0.171 0.000 1.419 231 Y CB 0.276 38.607 38.460 -0.216 0.000 1.250 231 Y HN 0.212 nan 8.280 nan 0.000 0.540 232 R N 6.492 126.241 120.500 -1.252 0.000 2.548 232 R HA 0.327 4.667 4.340 -0.000 0.000 0.280 232 R C -2.965 172.708 176.300 -1.046 0.000 1.061 232 R CA -2.118 53.337 56.100 -1.073 0.000 0.915 232 R CB 1.721 31.736 30.300 -0.473 0.000 1.210 232 R HN 0.526 nan 8.270 nan 0.000 0.442 233 P HA 0.183 nan 4.420 nan 0.000 0.269 233 P C -0.329 176.812 177.300 -0.265 0.000 1.215 233 P CA -0.243 62.614 63.100 -0.405 0.000 0.780 233 P CB 0.621 32.172 31.700 -0.247 0.000 0.898 234 L N 3.094 124.212 121.223 -0.175 0.000 2.264 234 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 234 L C 0.155 176.977 176.870 -0.080 0.000 1.044 234 L CA -0.339 54.437 54.840 -0.107 0.000 0.807 234 L CB 0.276 42.301 42.059 -0.057 0.000 1.192 234 L HN 0.233 nan 8.230 nan 0.000 0.425 235 I N 2.772 123.303 120.570 -0.064 0.000 2.354 235 I HA 0.658 4.828 4.170 -0.000 0.000 0.292 235 I C 0.570 176.678 176.117 -0.016 0.000 0.989 235 I CA -0.102 61.175 61.300 -0.038 0.000 1.188 235 I CB 1.746 39.720 38.000 -0.045 0.000 1.342 235 I HN 0.736 nan 8.210 nan 0.000 0.457 236 G N 5.547 114.349 108.800 0.004 0.000 2.772 236 G HA2 0.454 4.414 3.960 -0.000 0.000 0.284 236 G HA3 0.454 4.414 3.960 -0.000 0.000 0.284 236 G C -1.465 173.455 174.900 0.034 0.000 1.217 236 G CA -0.636 44.475 45.100 0.018 0.000 0.831 236 G HN 0.387 nan 8.290 nan 0.000 0.523 237 K N 1.355 121.787 120.400 0.054 0.000 2.156 237 K HA 0.509 4.829 4.320 -0.000 0.000 0.250 237 K C -2.375 174.294 176.600 0.115 0.000 0.955 237 K CA -1.509 54.828 56.287 0.084 0.000 0.855 237 K CB 2.413 34.980 32.500 0.113 0.000 1.101 237 K HN 0.283 nan 8.250 nan 0.000 0.434 238 P HA 0.045 nan 4.420 nan 0.000 0.276 238 P C -0.348 177.126 177.300 0.290 0.000 1.252 238 P CA -0.492 62.729 63.100 0.202 0.000 0.802 238 P CB 0.756 32.584 31.700 0.215 0.000 1.035 239 V N -0.928 119.106 119.914 0.201 0.000 2.997 239 V HA 0.781 4.901 4.120 -0.000 0.000 0.311 239 V C -0.068 176.152 176.094 0.209 0.000 1.066 239 V CA -0.372 61.982 62.300 0.089 0.000 1.039 239 V CB 0.269 32.085 31.823 -0.012 0.000 1.081 239 V HN 0.699 nan 8.190 nan 0.000 0.467 240 F N -1.119 118.841 119.950 0.016 0.000 2.773 240 F HA 0.843 5.370 4.527 -0.000 0.000 0.314 240 F C -0.812 174.930 175.800 -0.096 0.000 1.160 240 F CA -0.503 57.435 58.000 -0.103 0.000 0.920 240 F CB 1.366 40.179 39.000 -0.312 0.000 1.323 240 F HN 0.778 nan 8.300 nan 0.000 0.457 241 T N 0.460 115.121 114.554 0.178 0.000 2.923 241 T HA 0.409 4.759 4.350 -0.000 0.000 0.311 241 T C -2.133 172.657 174.700 0.150 0.000 1.183 241 T CA -0.542 61.632 62.100 0.124 0.000 1.020 241 T CB 1.637 70.526 68.868 0.035 0.000 1.165 241 T HN 0.728 nan 8.240 nan 0.000 0.482 242 D N 2.333 122.820 120.400 0.146 0.000 2.163 242 D HA 0.554 5.194 4.640 -0.000 0.000 0.248 242 D C -0.812 175.543 176.300 0.092 0.000 1.035 242 D CA -0.272 53.790 54.000 0.105 0.000 0.872 242 D CB 2.034 42.897 40.800 0.104 0.000 1.183 242 D HN 0.312 nan 8.370 nan 0.000 0.445 243 L N 3.169 124.457 121.223 0.109 0.000 2.518 243 L HA 0.209 4.549 4.340 -0.000 0.000 0.262 243 L C -0.341 176.627 176.870 0.164 0.000 0.982 243 L CA -0.124 54.790 54.840 0.124 0.000 0.873 243 L CB 0.485 42.610 42.059 0.111 0.000 1.198 243 L HN 0.329 nan 8.230 nan 0.000 0.427 244 D N 1.717 122.176 120.400 0.099 0.000 3.639 244 D HA -0.264 4.376 4.640 -0.000 0.000 0.162 244 D C 0.507 176.785 176.300 -0.036 0.000 1.054 244 D CA 1.475 55.506 54.000 0.051 0.000 1.085 244 D CB -0.126 40.737 40.800 0.106 0.000 0.547 244 D HN 0.754 nan 8.370 nan 0.000 0.595 245 E N 1.417 121.500 120.200 -0.195 0.000 2.476 245 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 245 E C 0.292 176.627 176.600 -0.442 0.000 1.064 245 E CA 0.244 56.435 56.400 -0.347 0.000 0.866 245 E CB -0.284 29.136 29.700 -0.467 0.000 0.952 245 E HN 0.291 nan 8.360 nan 0.000 0.492 246 F N 1.239 121.121 119.950 -0.113 0.000 2.397 246 F HA 0.451 4.978 4.527 -0.000 0.000 0.331 246 F C 0.892 176.638 175.800 -0.090 0.000 1.090 246 F CA -0.880 57.044 58.000 -0.126 0.000 1.065 246 F CB 1.192 40.103 39.000 -0.148 0.000 1.184 246 F HN -0.279 nan 8.300 nan 0.000 0.499 247 R N 3.420 123.986 120.500 0.110 0.000 2.388 247 R HA 0.491 4.831 4.340 -0.000 0.000 0.314 247 R C -1.331 174.878 176.300 -0.151 0.000 0.959 247 R CA -0.577 55.460 56.100 -0.105 0.000 0.851 247 R CB 1.211 31.384 30.300 -0.212 0.000 1.168 247 R HN 0.661 nan 8.270 nan 0.000 0.472 248 I N 5.080 125.562 120.570 -0.146 0.000 2.330 248 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 248 I C -0.509 175.553 176.117 -0.091 0.000 1.001 248 I CA -0.639 60.625 61.300 -0.061 0.000 1.193 248 I CB 0.784 38.778 38.000 -0.011 0.000 1.345 248 I HN 0.361 nan 8.210 nan 0.000 0.461 249 Y N 4.755 125.127 120.300 0.119 0.000 2.457 249 Y HA 0.618 5.168 4.550 -0.000 0.000 0.333 249 Y C 0.364 176.301 175.900 0.062 0.000 1.119 249 Y CA -0.694 57.484 58.100 0.129 0.000 1.143 249 Y CB 1.362 39.886 38.460 0.106 0.000 1.230 249 Y HN 0.422 nan 8.280 nan 0.000 0.469 250 E N 0.027 120.362 120.200 0.225 0.000 2.413 250 E HA 0.251 4.601 4.350 -0.000 0.000 0.277 250 E C -1.183 175.455 176.600 0.062 0.000 0.958 250 E CA -0.812 55.638 56.400 0.083 0.000 0.779 250 E CB 1.965 31.673 29.700 0.014 0.000 1.278 250 E HN 0.655 nan 8.360 nan 0.000 0.456 251 T N -0.586 113.961 114.554 -0.012 0.000 2.916 251 T HA 0.289 4.638 4.350 -0.000 0.000 0.303 251 T C 0.711 175.380 174.700 -0.053 0.000 1.025 251 T CA -0.475 61.617 62.100 -0.014 0.000 1.142 251 T CB 0.553 69.382 68.868 -0.065 0.000 0.947 251 T HN 0.201 nan 8.240 nan 0.000 0.544 252 S N 4.012 119.717 115.700 0.008 0.000 2.617 252 S HA 0.285 4.755 4.470 -0.000 0.000 0.255 252 S C -2.103 172.471 174.600 -0.043 0.000 1.318 252 S CA -0.850 57.347 58.200 -0.005 0.000 0.978 252 S CB -0.268 62.952 63.200 0.035 0.000 0.961 252 S HN 0.633 nan 8.310 nan 0.000 0.582 253 P HA 0.169 nan 4.420 nan 0.000 0.271 253 P C 0.244 177.561 177.300 0.029 0.000 1.218 253 P CA -0.386 62.686 63.100 -0.047 0.000 0.780 253 P CB 0.318 32.009 31.700 -0.016 0.000 0.901 254 N N -0.164 118.556 118.700 0.033 0.000 2.467 254 N HA -0.048 4.691 4.740 -0.000 0.000 0.184 254 N C 0.475 175.822 175.510 -0.273 0.000 1.106 254 N CA 0.191 53.211 53.050 -0.051 0.000 0.892 254 N CB -0.312 38.196 38.487 0.035 0.000 0.969 254 N HN 0.305 nan 8.380 nan 0.000 0.454 255 S N 1.186 116.632 115.700 -0.424 0.000 2.563 255 S HA -0.096 4.374 4.470 -0.000 0.000 0.284 255 S C 1.199 175.431 174.600 -0.614 0.000 1.331 255 S CA -0.338 57.390 58.200 -0.786 0.000 1.047 255 S CB 0.632 63.247 63.200 -0.974 0.000 0.859 255 S HN 0.535 nan 8.310 nan 0.000 0.514 256 Q N 3.372 122.749 119.800 -0.706 0.000 2.322 256 Q HA 0.208 4.548 4.340 -0.000 0.000 0.203 256 Q C 1.592 177.406 176.000 -0.311 0.000 0.923 256 Q CA 0.458 55.949 55.803 -0.521 0.000 0.949 256 Q CB -0.463 27.949 28.738 -0.544 0.000 1.039 256 Q HN 0.835 nan 8.270 nan 0.000 0.496 257 G N 2.024 110.640 108.800 -0.307 0.000 2.469 257 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 257 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 257 G C 1.281 176.114 174.900 -0.111 0.000 1.136 257 G CA 0.906 45.889 45.100 -0.194 0.000 0.759 257 G HN 0.470 nan 8.290 nan 0.000 0.562 258 I N 1.430 121.937 120.570 -0.106 0.000 2.502 258 I HA -0.142 4.027 4.170 -0.000 0.000 0.258 258 I C 2.645 178.742 176.117 -0.032 0.000 1.172 258 I CA 1.727 62.992 61.300 -0.058 0.000 1.430 258 I CB -0.377 37.589 38.000 -0.058 0.000 1.086 258 I HN 0.103 nan 8.210 nan 0.000 0.440 259 T N -0.462 114.055 114.554 -0.062 0.000 2.759 259 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 259 T C 1.977 176.740 174.700 0.105 0.000 1.042 259 T CA 1.726 63.801 62.100 -0.041 0.000 1.140 259 T CB -0.369 68.380 68.868 -0.199 0.000 0.864 259 T HN 0.242 nan 8.240 nan 0.000 0.455 260 V N 1.599 121.570 119.914 0.095 0.000 2.427 260 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 260 V C 2.450 178.615 176.094 0.119 0.000 1.051 260 V CA 1.017 63.406 62.300 0.148 0.000 1.048 260 V CB -0.530 31.311 31.823 0.031 0.000 0.666 260 V HN 0.431 nan 8.190 nan 0.000 0.456 261 I N 0.024 120.633 120.570 0.063 0.000 2.179 261 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 261 I C 2.642 178.809 176.117 0.084 0.000 1.088 261 I CA 1.495 62.823 61.300 0.047 0.000 1.357 261 I CB -1.273 36.730 38.000 0.006 0.000 1.051 261 I HN 0.383 nan 8.210 nan 0.000 0.409 262 E N -0.317 119.940 120.200 0.096 0.000 2.085 262 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 262 E C 2.005 178.733 176.600 0.212 0.000 0.994 262 E CA 1.109 57.577 56.400 0.113 0.000 0.801 262 E CB -0.485 29.262 29.700 0.078 0.000 0.743 262 E HN 0.553 nan 8.360 nan 0.000 0.453 263 W N 1.882 123.201 121.300 0.031 0.000 2.335 263 W HA -0.121 4.539 4.660 -0.000 0.000 0.311 263 W C 2.082 178.626 176.519 0.042 0.000 1.213 263 W CA 0.962 58.335 57.345 0.047 0.000 1.274 263 W CB -0.768 28.724 29.460 0.054 0.000 1.148 263 W HN -0.021 nan 8.180 nan 0.000 0.498 264 I N 0.296 120.993 120.570 0.213 0.000 2.226 264 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 264 I C 2.625 178.821 176.117 0.131 0.000 1.100 264 I CA 1.542 62.889 61.300 0.079 0.000 1.374 264 I CB -0.542 37.468 38.000 0.017 0.000 1.057 264 I HN -0.102 nan 8.210 nan 0.000 0.413 265 R N 0.717 121.299 120.500 0.136 0.000 2.081 265 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 265 R C 1.479 177.881 176.300 0.170 0.000 1.131 265 R CA 0.913 57.089 56.100 0.126 0.000 0.960 265 R CB -0.673 29.683 30.300 0.094 0.000 0.856 265 R HN 0.398 nan 8.270 nan 0.000 0.436 269 S N -0.431 115.388 115.700 0.197 0.000 2.474 269 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 269 S C 1.195 175.845 174.600 0.083 0.000 0.997 269 S CA 1.132 59.410 58.200 0.131 0.000 0.949 269 S CB -0.379 62.902 63.200 0.135 0.000 0.766 269 S HN 0.339 nan 8.310 nan 0.000 0.517 270 H N 0.707 119.821 119.070 0.073 0.000 2.526 270 H HA 0.426 4.982 4.556 -0.000 0.000 0.274 270 H C 1.694 176.895 175.328 -0.211 0.000 0.999 270 H CA 0.134 56.182 56.048 0.000 0.000 1.157 270 H CB 0.194 30.047 29.762 0.152 0.000 1.407 270 H HN 0.552 nan 8.280 nan 0.000 0.568 271 G N -0.740 108.028 108.800 -0.054 0.000 2.234 271 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 271 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 271 G C -0.145 174.671 174.900 -0.141 0.000 0.997 271 G CA -0.199 44.812 45.100 -0.149 0.000 0.623 271 G HN 0.292 nan 8.290 nan 0.000 0.514 272 Y N 2.452 122.804 120.300 0.087 0.000 2.379 272 Y HA 0.474 5.024 4.550 -0.000 0.000 0.337 272 Y C 0.985 176.923 175.900 0.063 0.000 1.238 272 Y CA 0.243 58.381 58.100 0.062 0.000 1.405 272 Y CB 0.664 39.155 38.460 0.052 0.000 1.310 272 Y HN 0.520 nan 8.280 nan 0.000 0.569 273 D N -2.559 117.986 120.400 0.242 0.000 2.732 273 D HA 0.244 4.884 4.640 -0.000 0.000 0.292 273 D C 0.499 176.894 176.300 0.159 0.000 1.135 273 D CA -0.326 53.775 54.000 0.168 0.000 1.071 273 D CB 0.288 41.170 40.800 0.136 0.000 1.457 273 D HN 0.294 nan 8.370 nan 0.000 0.547 274 S N -1.157 114.630 115.700 0.144 0.000 2.469 274 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 274 S C 1.333 176.028 174.600 0.158 0.000 0.998 274 S CA 0.449 58.712 58.200 0.106 0.000 0.957 274 S CB -0.382 62.927 63.200 0.182 0.000 0.764 274 S HN 0.405 nan 8.310 nan 0.000 0.514 275 R N 1.506 122.131 120.500 0.208 0.000 2.254 275 R HA 0.210 4.550 4.340 -0.000 0.000 0.195 275 R C 1.158 177.708 176.300 0.417 0.000 0.957 275 R CA 0.997 57.253 56.100 0.260 0.000 1.024 275 R CB -0.577 29.844 30.300 0.202 0.000 0.952 275 R HN 0.741 nan 8.270 nan 0.000 0.484 279 E N 1.987 121.617 120.200 -0.949 0.000 2.734 279 E HA 0.546 4.896 4.350 -0.000 0.000 0.211 279 E C 0.557 176.888 176.600 -0.448 0.000 0.991 279 E CA -0.158 55.728 56.400 -0.857 0.000 1.065 279 E CB 0.569 29.399 29.700 -1.449 0.000 1.047 279 E HN 0.096 nan 8.360 nan 0.000 0.470 280 A N 1.414 123.979 122.820 -0.424 0.000 2.466 280 A HA 0.413 4.733 4.320 -0.000 0.000 0.238 280 A C 0.603 178.060 177.584 -0.211 0.000 1.074 280 A CA 0.308 52.054 52.037 -0.485 0.000 0.774 280 A CB 0.049 18.342 19.000 -1.178 0.000 1.015 280 A HN 0.476 nan 8.150 nan 0.000 0.498 281 K N 1.318 121.703 120.400 -0.026 0.000 2.451 281 K HA 0.235 4.555 4.320 -0.000 0.000 0.280 281 K C 0.856 177.446 176.600 -0.016 0.000 1.020 281 K CA 0.504 56.799 56.287 0.015 0.000 1.008 281 K CB -0.297 32.263 32.500 0.100 0.000 0.917 281 K HN 0.880 nan 8.250 nan 0.000 0.478 282 I N 1.076 121.629 120.570 -0.029 0.000 2.423 282 I HA -0.268 3.902 4.170 -0.000 0.000 0.254 282 I C 2.499 178.621 176.117 0.009 0.000 1.151 282 I CA 2.053 63.345 61.300 -0.013 0.000 1.421 282 I CB 0.235 38.181 38.000 -0.091 0.000 1.079 282 I HN 0.953 nan 8.210 nan 0.000 0.431 283 E N 0.202 120.383 120.200 -0.032 0.000 2.106 283 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 283 E C 1.272 177.901 176.600 0.048 0.000 0.984 283 E CA 1.338 57.722 56.400 -0.027 0.000 0.806 283 E CB -0.578 29.101 29.700 -0.036 0.000 0.750 283 E HN 0.515 nan 8.360 nan 0.000 0.458 284 D N 1.337 121.773 120.400 0.061 0.000 2.149 284 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 284 D C 2.267 178.580 176.300 0.021 0.000 0.972 284 D CA 0.680 54.693 54.000 0.021 0.000 0.835 284 D CB -0.214 40.672 40.800 0.143 0.000 0.966 284 D HN 0.248 nan 8.370 nan 0.000 0.476 285 I N -0.006 120.619 120.570 0.092 0.000 2.163 285 I HA -0.279 3.890 4.170 -0.000 0.000 0.243 285 I C 2.148 178.411 176.117 0.244 0.000 1.085 285 I CA 1.065 62.511 61.300 0.242 0.000 1.347 285 I CB -0.255 37.884 38.000 0.233 0.000 1.044 285 I HN -0.083 nan 8.210 nan 0.000 0.408 286 F N 0.719 120.626 119.950 -0.072 0.000 2.206 286 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 286 F C 2.637 178.340 175.800 -0.161 0.000 1.090 286 F CA 1.337 59.228 58.000 -0.181 0.000 1.323 286 F CB -0.180 38.658 39.000 -0.270 0.000 1.028 286 F HN 0.063 nan 8.300 nan 0.000 0.492 287 E N 0.111 120.351 120.200 0.067 0.000 2.031 287 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 287 E C 1.067 177.638 176.600 -0.049 0.000 0.994 287 E CA 1.421 57.828 56.400 0.012 0.000 0.800 287 E CB -0.154 29.567 29.700 0.036 0.000 0.752 287 E HN 0.348 nan 8.360 nan 0.000 0.447 291 E N 1.584 121.764 120.200 -0.033 0.000 2.072 291 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 291 E C 2.068 178.680 176.600 0.020 0.000 0.985 291 E CA 1.095 57.502 56.400 0.011 0.000 0.801 291 E CB 0.027 29.741 29.700 0.024 0.000 0.750 291 E HN 0.219 nan 8.360 nan 0.000 0.452 292 A N 0.646 123.455 122.820 -0.018 0.000 1.898 292 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 292 A C 1.775 179.368 177.584 0.016 0.000 1.181 292 A CA 1.108 53.147 52.037 0.003 0.000 0.620 292 A CB -0.698 18.295 19.000 -0.012 0.000 0.819 292 A HN 0.242 nan 8.150 nan 0.000 0.442 293 Y N -0.120 120.105 120.300 -0.125 0.000 2.421 293 Y HA -0.121 4.428 4.550 -0.000 0.000 0.292 293 Y C 2.119 178.017 175.900 -0.004 0.000 1.136 293 Y CA 1.339 59.391 58.100 -0.080 0.000 1.255 293 Y CB -0.293 38.109 38.460 -0.097 0.000 0.991 293 Y HN 0.494 nan 8.280 nan 0.000 0.552 294 D N -0.392 120.090 120.400 0.137 0.000 2.162 294 D HA -0.102 4.538 4.640 -0.000 0.000 0.203 294 D C 1.747 178.068 176.300 0.034 0.000 0.967 294 D CA 1.141 55.194 54.000 0.089 0.000 0.840 294 D CB 0.105 40.946 40.800 0.068 0.000 0.972 294 D HN 0.142 nan 8.370 nan 0.000 0.482 295 K N -0.118 120.294 120.400 0.020 0.000 2.217 295 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 295 K C 2.150 178.744 176.600 -0.009 0.000 1.051 295 K CA 0.276 56.566 56.287 0.005 0.000 0.952 295 K CB 0.023 32.527 32.500 0.007 0.000 0.736 295 K HN 0.047 nan 8.250 nan 0.000 0.453 296 R N 1.613 122.092 120.500 -0.036 0.000 2.200 296 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 296 R C 1.754 178.031 176.300 -0.037 0.000 1.127 296 R CA 1.102 57.176 56.100 -0.043 0.000 0.989 296 R CB 0.057 30.244 30.300 -0.189 0.000 0.869 296 R HN 0.131 nan 8.270 nan 0.000 0.459 297 R N -0.292 120.167 120.500 -0.067 0.000 2.241 297 R HA -0.086 4.254 4.340 -0.000 0.000 0.224 297 R C 2.192 178.461 176.300 -0.051 0.000 1.101 297 R CA 1.535 57.576 56.100 -0.099 0.000 0.995 297 R CB -0.150 30.118 30.300 -0.052 0.000 0.870 297 R HN 0.175 nan 8.270 nan 0.000 0.463 298 K N 0.985 121.379 120.400 -0.010 0.000 2.393 298 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 298 K C 0.784 177.431 176.600 0.077 0.000 1.026 298 K CA 0.375 56.669 56.287 0.011 0.000 1.064 298 K CB -0.167 32.337 32.500 0.005 0.000 0.833 298 K HN 0.084 nan 8.250 nan 0.000 0.521 299 I N 1.416 122.065 120.570 0.132 0.000 2.618 299 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 299 I C 0.734 177.007 176.117 0.260 0.000 1.146 299 I CA 0.333 61.748 61.300 0.191 0.000 1.425 299 I CB 1.365 39.509 38.000 0.239 0.000 1.383 299 I HN 0.345 nan 8.210 nan 0.000 0.562 300 T N 3.533 118.185 114.554 0.164 0.000 2.663 300 T HA 0.044 4.394 4.350 -0.000 0.000 0.302 300 T C -1.436 173.335 174.700 0.119 0.000 1.523 300 T CA -0.681 61.513 62.100 0.157 0.000 1.011 300 T CB 0.985 69.956 68.868 0.173 0.000 1.841 300 T HN 0.640 nan 8.240 nan 0.000 0.462 301 D N 2.081 122.556 120.400 0.124 0.000 2.586 301 D HA 0.052 4.692 4.640 -0.000 0.000 0.234 301 D C -1.127 175.300 176.300 0.210 0.000 1.132 301 D CA -1.003 53.096 54.000 0.166 0.000 0.860 301 D CB 1.472 42.378 40.800 0.177 0.000 1.159 301 D HN 0.242 nan 8.370 nan 0.000 0.490 302 P HA -0.168 nan 4.420 nan 0.000 0.218 302 P C 1.121 178.506 177.300 0.141 0.000 1.148 302 P CA 1.039 64.215 63.100 0.127 0.000 0.822 302 P CB -0.007 31.744 31.700 0.086 0.000 0.784 303 S N -2.903 112.904 115.700 0.179 0.000 2.555 303 S HA -0.051 4.419 4.470 -0.000 0.000 0.230 303 S C 0.760 175.393 174.600 0.054 0.000 0.978 303 S CA -0.007 58.255 58.200 0.104 0.000 0.934 303 S CB -1.045 62.206 63.200 0.084 0.000 0.766 303 S HN 0.116 nan 8.310 nan 0.000 0.533 320 L N 2.429 123.659 121.223 0.012 0.000 2.375 320 L HA 0.465 4.804 4.340 -0.000 0.000 0.271 320 L C -1.523 175.351 176.870 0.006 0.000 1.107 320 L CA -1.884 52.971 54.840 0.025 0.000 0.806 320 L CB 0.885 42.969 42.059 0.042 0.000 1.146 320 L HN -0.021 nan 8.230 nan 0.000 0.447 321 P HA 0.190 nan 4.420 nan 0.000 0.275 321 P C -0.679 176.620 177.300 -0.002 0.000 1.227 321 P CA -0.434 62.667 63.100 0.001 0.000 0.781 321 P CB 0.769 32.471 31.700 0.004 0.000 0.906 322 K N 3.306 123.694 120.400 -0.020 0.000 2.298 322 K HA 0.153 4.472 4.320 -0.000 0.000 0.280 322 K C 0.467 177.075 176.600 0.013 0.000 1.032 322 K CA -0.507 55.764 56.287 -0.028 0.000 0.958 322 K CB 0.187 32.661 32.500 -0.043 0.000 0.978 322 K HN 0.612 nan 8.250 nan 0.000 0.472 323 R N 0.999 121.536 120.500 0.061 0.000 2.590 323 R HA 0.049 4.388 4.340 -0.000 0.000 0.274 323 R C -0.685 175.691 176.300 0.126 0.000 1.061 323 R CA 0.124 56.316 56.100 0.153 0.000 1.081 323 R CB 0.514 30.986 30.300 0.287 0.000 0.984 323 R HN 0.874 nan 8.270 nan 0.000 0.448 324 D N 2.975 123.420 120.400 0.075 0.000 2.623 324 D HA 0.131 4.770 4.640 -0.000 0.000 0.252 324 D C -1.162 175.221 176.300 0.139 0.000 1.294 324 D CA -0.060 53.966 54.000 0.042 0.000 0.824 324 D CB 0.064 40.822 40.800 -0.070 0.000 1.070 324 D HN 0.717 nan 8.370 nan 0.000 0.487 325 H N -3.209 115.945 119.070 0.139 0.000 2.981 325 H HA 0.365 4.921 4.556 -0.000 0.000 0.327 325 H C -0.774 174.611 175.328 0.096 0.000 1.342 325 H CA -1.199 54.920 56.048 0.118 0.000 1.123 325 H CB 0.637 30.429 29.762 0.051 0.000 1.851 325 H HN -0.192 nan 8.280 nan 0.000 0.531 326 N N -0.248 118.439 118.700 -0.022 0.000 2.326 326 N HA -0.068 4.671 4.740 -0.000 0.000 0.239 326 N C -0.547 174.785 175.510 -0.297 0.000 1.301 326 N CA -0.224 52.617 53.050 -0.349 0.000 0.909 326 N CB 0.615 38.809 38.487 -0.489 0.000 1.156 326 N HN 0.542 nan 8.380 nan 0.000 0.462 327 D N 0.363 120.591 120.400 -0.287 0.000 2.449 327 D HA 0.102 4.742 4.640 -0.000 0.000 0.236 327 D C -0.808 175.372 176.300 -0.200 0.000 1.149 327 D CA 0.529 54.414 54.000 -0.191 0.000 0.878 327 D CB 0.467 41.173 40.800 -0.156 0.000 1.198 327 D HN 0.209 nan 8.370 nan 0.000 0.446 328 I N 2.265 122.748 120.570 -0.145 0.000 2.418 328 I HA 0.597 4.767 4.170 -0.000 0.000 0.287 328 I C 0.168 176.231 176.117 -0.089 0.000 1.008 328 I CA -0.478 60.724 61.300 -0.163 0.000 1.104 328 I CB 1.777 39.660 38.000 -0.195 0.000 1.264 328 I HN 0.554 nan 8.210 nan 0.000 0.438 329 G N 4.401 113.116 108.800 -0.141 0.000 1.980 329 G HA2 0.125 4.085 3.960 -0.000 0.000 0.198 329 G HA3 0.125 4.085 3.960 -0.000 0.000 0.198 329 G C -1.920 172.955 174.900 -0.043 0.000 1.587 329 G CA -0.956 44.116 45.100 -0.048 0.000 0.975 329 G HN 0.569 nan 8.290 nan 0.000 0.682 330 D N 1.107 121.475 120.400 -0.054 0.000 2.256 330 D HA 0.806 5.446 4.640 -0.000 0.000 0.246 330 D C 0.229 176.534 176.300 0.008 0.000 1.042 330 D CA -0.014 53.959 54.000 -0.046 0.000 0.841 330 D CB 2.129 42.867 40.800 -0.103 0.000 1.223 330 D HN 0.423 nan 8.370 nan 0.000 0.470 331 T N -0.370 114.198 114.554 0.023 0.000 2.769 331 T HA 0.610 4.960 4.350 -0.000 0.000 0.306 331 T C -1.103 173.646 174.700 0.081 0.000 1.400 331 T CA -0.839 61.300 62.100 0.065 0.000 1.007 331 T CB 1.834 70.753 68.868 0.086 0.000 1.392 331 T HN 0.238 nan 8.240 nan 0.000 0.500 332 T N 1.143 115.769 114.554 0.120 0.000 2.879 332 T HA 0.631 4.981 4.350 -0.000 0.000 0.290 332 T C -1.978 172.850 174.700 0.214 0.000 0.993 332 T CA -0.557 61.633 62.100 0.150 0.000 0.975 332 T CB 0.687 69.632 68.868 0.129 0.000 0.981 332 T HN 0.582 nan 8.240 nan 0.000 0.439 333 Y N 6.399 126.765 120.300 0.110 0.000 2.429 333 Y HA 0.727 5.277 4.550 -0.000 0.000 0.342 333 Y C -1.421 174.585 175.900 0.177 0.000 1.004 333 Y CA -1.516 56.634 58.100 0.084 0.000 1.075 333 Y CB 1.144 39.612 38.460 0.014 0.000 1.214 333 Y HN 0.712 nan 8.280 nan 0.000 0.455 334 F N 2.275 121.584 119.950 -1.069 0.000 2.626 334 F HA 0.812 5.339 4.527 -0.000 0.000 0.311 334 F C -1.357 173.905 175.800 -0.896 0.000 1.088 334 F CA -0.955 56.591 58.000 -0.757 0.000 0.949 334 F CB 1.615 40.421 39.000 -0.324 0.000 1.322 334 F HN 0.452 nan 8.300 nan 0.000 0.461 335 S N 2.315 117.874 115.700 -0.235 0.000 2.549 335 S HA 0.877 5.347 4.470 -0.000 0.000 0.280 335 S C -1.521 173.103 174.600 0.039 0.000 1.109 335 S CA -0.612 57.499 58.200 -0.149 0.000 0.905 335 S CB 1.268 64.472 63.200 0.007 0.000 1.081 335 S HN 0.723 nan 8.310 nan 0.000 0.477 336 I N 2.452 123.027 120.570 0.008 0.000 2.644 336 I HA 0.450 4.619 4.170 -0.000 0.000 0.291 336 I C -0.798 175.291 176.117 -0.047 0.000 1.180 336 I CA -0.482 60.817 61.300 -0.001 0.000 1.040 336 I CB 2.437 40.439 38.000 0.003 0.000 1.255 336 I HN 0.518 nan 8.210 nan 0.000 0.422 337 S N 3.132 118.804 115.700 -0.047 0.000 2.564 337 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 337 S C -1.423 173.144 174.600 -0.055 0.000 1.124 337 S CA -0.802 57.365 58.200 -0.055 0.000 0.869 337 S CB 2.407 65.590 63.200 -0.028 0.000 1.105 337 S HN 0.774 nan 8.310 nan 0.000 0.472 338 D N -0.768 119.594 120.400 -0.063 0.000 2.497 338 D HA 0.435 5.075 4.640 -0.000 0.000 0.243 338 D C 1.027 177.313 176.300 -0.022 0.000 1.039 338 D CA -0.672 53.303 54.000 -0.041 0.000 1.052 338 D CB 0.358 41.121 40.800 -0.061 0.000 1.344 338 D HN 0.341 nan 8.370 nan 0.000 0.553 339 S N -0.735 114.958 115.700 -0.012 0.000 2.469 339 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 339 S C 0.948 175.549 174.600 0.001 0.000 0.998 339 S CA 0.797 58.993 58.200 -0.006 0.000 0.957 339 S CB -0.648 62.547 63.200 -0.008 0.000 0.764 339 S HN 0.609 nan 8.310 nan 0.000 0.514 340 E N 0.707 120.907 120.200 -0.000 0.000 2.489 340 E HA 0.313 4.663 4.350 -0.000 0.000 0.193 340 E C 1.252 177.863 176.600 0.020 0.000 1.057 340 E CA 0.184 56.590 56.400 0.011 0.000 0.866 340 E CB -0.053 29.655 29.700 0.013 0.000 0.916 340 E HN 0.697 nan 8.360 nan 0.000 0.500 341 G N 1.958 110.766 108.800 0.014 0.000 2.176 341 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.232 341 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.232 341 G C 0.266 175.179 174.900 0.023 0.000 0.986 341 G CA -0.324 44.792 45.100 0.026 0.000 0.643 341 G HN 0.149 nan 8.290 nan 0.000 0.522 342 R N 0.513 121.014 120.500 0.002 0.000 2.643 342 R HA 0.565 4.905 4.340 -0.000 0.000 0.270 342 R C 0.157 176.427 176.300 -0.050 0.000 1.061 342 R CA 0.991 57.090 56.100 -0.002 0.000 1.107 342 R CB 1.222 31.444 30.300 -0.130 0.000 0.999 342 R HN 0.315 nan 8.270 nan 0.000 0.460 343 S N 0.704 116.399 115.700 -0.007 0.000 2.567 343 S HA 0.479 4.949 4.470 -0.000 0.000 0.270 343 S C -1.516 173.087 174.600 0.005 0.000 1.152 343 S CA -0.842 57.341 58.200 -0.029 0.000 0.835 343 S CB 1.604 64.799 63.200 -0.008 0.000 1.115 343 S HN 0.430 nan 8.310 nan 0.000 0.459 344 V N 0.499 120.390 119.914 -0.037 0.000 2.760 344 V HA 0.950 5.070 4.120 -0.000 0.000 0.309 344 V C -0.556 175.455 176.094 -0.138 0.000 1.077 344 V CA -0.451 61.805 62.300 -0.074 0.000 0.910 344 V CB 1.565 33.351 31.823 -0.063 0.000 1.008 344 V HN 0.809 nan 8.190 nan 0.000 0.424 345 S N 4.872 120.493 115.700 -0.133 0.000 2.664 345 S HA 0.749 5.219 4.470 -0.000 0.000 0.262 345 S C -0.804 173.709 174.600 -0.145 0.000 1.229 345 S CA -0.488 57.685 58.200 -0.045 0.000 1.151 345 S CB -0.033 63.238 63.200 0.118 0.000 1.054 345 S HN 0.708 nan 8.310 nan 0.000 0.483 346 I N 4.917 125.154 120.570 -0.556 0.000 2.509 346 I HA 0.615 4.785 4.170 -0.000 0.000 0.293 346 I C -0.536 175.353 176.117 -0.380 0.000 1.020 346 I CA -0.869 60.107 61.300 -0.541 0.000 1.088 346 I CB 2.041 39.477 38.000 -0.939 0.000 1.267 346 I HN 0.509 nan 8.210 nan 0.000 0.430 347 I N 5.684 126.238 120.570 -0.027 0.000 2.619 347 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 347 I C -1.441 174.749 176.117 0.121 0.000 1.100 347 I CA -0.156 61.220 61.300 0.126 0.000 1.043 347 I CB 1.938 40.073 38.000 0.226 0.000 1.239 347 I HN 0.715 nan 8.210 nan 0.000 0.420 348 Q N 5.258 125.141 119.800 0.139 0.000 2.416 348 Q HA 0.744 5.084 4.340 -0.000 0.000 0.281 348 Q C -1.574 174.496 176.000 0.117 0.000 1.067 348 Q CA -0.804 55.068 55.803 0.115 0.000 0.809 348 Q CB 2.508 31.318 28.738 0.120 0.000 1.418 348 Q HN 0.555 nan 8.270 nan 0.000 0.411 349 S N 0.350 116.113 115.700 0.105 0.000 2.595 349 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 349 S C -1.266 173.397 174.600 0.105 0.000 1.145 349 S CA -0.483 57.783 58.200 0.110 0.000 0.825 349 S CB 1.316 64.604 63.200 0.148 0.000 1.107 349 S HN 0.829 nan 8.310 nan 0.000 0.461 350 N N 0.321 119.082 118.700 0.101 0.000 2.220 350 N HA 0.288 5.028 4.740 -0.000 0.000 0.195 350 N C -0.715 174.908 175.510 0.187 0.000 1.123 350 N CA 0.096 53.214 53.050 0.112 0.000 0.874 350 N CB 0.322 38.860 38.487 0.086 0.000 0.995 350 N HN 0.526 nan 8.380 nan 0.000 0.498 354 F N 2.276 122.160 119.950 -0.111 0.000 2.451 354 F HA 0.365 4.892 4.527 -0.000 0.000 0.299 354 F C 1.932 177.717 175.800 -0.025 0.000 1.101 354 F CA 2.087 60.048 58.000 -0.064 0.000 1.436 354 F CB 0.174 39.122 39.000 -0.087 0.000 1.074 354 F HN 1.069 nan 8.300 nan 0.000 0.553 355 G N -0.453 108.399 108.800 0.087 0.000 2.337 355 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.197 355 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.197 355 G C 0.808 175.710 174.900 0.003 0.000 1.238 355 G CA -0.096 45.043 45.100 0.065 0.000 1.119 355 G HN 0.257 nan 8.290 nan 0.000 0.514 356 S N -0.418 115.284 115.700 0.004 0.000 2.423 356 S HA 0.320 4.790 4.470 -0.000 0.000 0.231 356 S C 2.431 176.910 174.600 -0.202 0.000 1.014 356 S CA 2.132 60.294 58.200 -0.064 0.000 0.965 356 S CB -0.059 63.107 63.200 -0.056 0.000 0.785 356 S HN 2.898 nan 8.310 nan 0.000 0.495 357 G N 0.551 109.234 108.800 -0.194 0.000 2.194 357 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.236 357 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.236 357 G C -0.028 174.656 174.900 -0.360 0.000 0.987 357 G CA 0.002 44.927 45.100 -0.292 0.000 0.635 357 G HN 0.482 nan 8.290 nan 0.000 0.520 358 I N 2.202 122.561 120.570 -0.352 0.000 2.322 358 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 358 I C 0.498 176.564 176.117 -0.085 0.000 1.060 358 I CA -0.684 60.450 61.300 -0.277 0.000 1.309 358 I CB 0.938 38.781 38.000 -0.260 0.000 1.415 358 I HN -0.094 nan 8.210 nan 0.000 0.492 359 V N 9.664 129.549 119.914 -0.048 0.000 2.347 359 V HA 0.289 4.408 4.120 -0.000 0.000 0.280 359 V C -2.114 173.879 176.094 -0.169 0.000 1.021 359 V CA -1.737 60.517 62.300 -0.077 0.000 0.847 359 V CB 1.567 33.400 31.823 0.018 0.000 0.990 359 V HN 0.563 nan 8.190 nan 0.000 0.444 360 P HA 0.108 nan 4.420 nan 0.000 0.266 360 P C -0.185 176.969 177.300 -0.243 0.000 1.215 360 P CA -0.237 62.699 63.100 -0.274 0.000 0.763 360 P CB 0.235 31.707 31.700 -0.378 0.000 0.806 361 K N 2.972 123.285 120.400 -0.144 0.000 2.476 361 K HA 0.018 4.338 4.320 -0.000 0.000 0.273 361 K C 1.409 177.937 176.600 -0.120 0.000 1.056 361 K CA 1.342 57.565 56.287 -0.107 0.000 1.150 361 K CB -0.700 31.758 32.500 -0.070 0.000 0.838 361 K HN 0.858 nan 8.250 nan 0.000 0.486 362 G N 2.081 110.819 108.800 -0.105 0.000 2.162 362 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 362 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 362 G C 0.766 175.608 174.900 -0.096 0.000 0.976 362 G CA 0.867 45.915 45.100 -0.086 0.000 0.655 362 G HN 0.720 nan 8.290 nan 0.000 0.533 363 T N -3.109 111.338 114.554 -0.179 0.000 3.037 363 T HA 0.433 4.783 4.350 -0.000 0.000 0.252 363 T C 2.436 177.096 174.700 -0.067 0.000 1.073 363 T CA 1.587 63.573 62.100 -0.190 0.000 1.091 363 T CB 0.326 68.847 68.868 -0.577 0.000 0.935 363 T HN 2.128 nan 8.240 nan 0.000 0.488 364 G N 1.902 110.650 108.800 -0.088 0.000 2.155 364 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.257 364 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.257 364 G C -0.104 174.939 174.900 0.238 0.000 0.983 364 G CA 0.435 45.571 45.100 0.060 0.000 0.676 364 G HN 1.056 nan 8.290 nan 0.000 0.528 365 F N -1.323 118.729 119.950 0.169 0.000 2.588 365 F HA 0.822 5.349 4.527 -0.000 0.000 0.314 365 F C -0.405 175.527 175.800 0.221 0.000 1.069 365 F CA -2.241 55.896 58.000 0.229 0.000 0.931 365 F CB 1.411 40.515 39.000 0.174 0.000 1.260 365 F HN 0.106 nan 8.300 nan 0.000 0.465 366 V N 3.755 123.997 119.914 0.547 0.000 2.481 366 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 366 V C 0.278 176.608 176.094 0.394 0.000 1.042 366 V CA -0.873 61.656 62.300 0.382 0.000 0.928 366 V CB 1.423 33.475 31.823 0.382 0.000 0.986 366 V HN 0.757 nan 8.190 nan 0.000 0.462 367 L N 4.980 126.360 121.223 0.261 0.000 2.410 367 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 367 L C 0.972 177.935 176.870 0.154 0.000 1.152 367 L CA -0.082 54.896 54.840 0.230 0.000 0.855 367 L CB 0.583 42.728 42.059 0.144 0.000 1.129 367 L HN 0.813 nan 8.230 nan 0.000 0.463 368 Q N 3.023 122.908 119.800 0.141 0.000 2.474 368 Q HA 0.014 4.353 4.340 -0.000 0.000 0.256 368 Q C -0.084 175.990 176.000 0.123 0.000 1.048 368 Q CA -0.363 55.513 55.803 0.122 0.000 0.922 368 Q CB 0.444 29.243 28.738 0.102 0.000 1.288 368 Q HN 0.685 nan 8.270 nan 0.000 0.484 369 N N 1.070 119.861 118.700 0.152 0.000 2.389 369 N HA 0.033 4.773 4.740 -0.000 0.000 0.260 369 N C 0.621 176.287 175.510 0.260 0.000 1.191 369 N CA -0.341 52.816 53.050 0.178 0.000 0.885 369 N CB 0.429 39.004 38.487 0.147 0.000 1.162 369 N HN 0.654 nan 8.380 nan 0.000 0.512 370 R N 0.988 121.582 120.500 0.156 0.000 2.105 370 R HA 0.021 4.361 4.340 -0.000 0.000 0.239 370 R C 1.903 178.160 176.300 -0.070 0.000 1.135 370 R CA 1.822 57.888 56.100 -0.057 0.000 0.967 370 R CB -1.119 29.100 30.300 -0.136 0.000 0.861 370 R HN 0.363 nan 8.270 nan 0.000 0.442 371 G N -0.807 108.045 108.800 0.087 0.000 2.498 371 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 371 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 371 G C 1.297 176.340 174.900 0.239 0.000 1.119 371 G CA 0.929 46.163 45.100 0.223 0.000 0.766 371 G HN 0.530 nan 8.290 nan 0.000 0.552 372 S N -1.098 114.714 115.700 0.187 0.000 2.515 372 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 372 S C 1.900 176.582 174.600 0.137 0.000 0.987 372 S CA 0.474 58.773 58.200 0.166 0.000 0.936 372 S CB -0.429 62.893 63.200 0.203 0.000 0.766 372 S HN 0.462 nan 8.310 nan 0.000 0.528 373 Y N 0.969 121.246 120.300 -0.038 0.000 2.516 373 Y HA 0.334 4.884 4.550 -0.000 0.000 0.291 373 Y C 0.313 176.223 175.900 0.017 0.000 1.131 373 Y CA -0.552 57.507 58.100 -0.069 0.000 1.281 373 Y CB -0.028 38.239 38.460 -0.321 0.000 1.013 373 Y HN 0.164 nan 8.280 nan 0.000 0.554 374 F N 0.126 120.145 119.950 0.114 0.000 2.496 374 F HA 0.150 4.677 4.527 -0.000 0.000 0.344 374 F C 0.991 176.718 175.800 -0.121 0.000 1.155 374 F CA 0.391 58.422 58.000 0.051 0.000 1.302 374 F CB 0.435 39.436 39.000 0.001 0.000 1.159 374 F HN -0.289 nan 8.300 nan 0.000 0.595 375 T N 3.024 117.633 114.554 0.093 0.000 2.945 375 T HA 0.476 4.826 4.350 -0.000 0.000 0.286 375 T C 0.561 175.199 174.700 -0.104 0.000 1.025 375 T CA -0.714 61.255 62.100 -0.218 0.000 1.039 375 T CB 0.681 69.282 68.868 -0.445 0.000 1.068 375 T HN 0.529 nan 8.240 nan 0.000 0.497 376 L N 2.340 123.476 121.223 -0.144 0.000 2.628 376 L HA 0.328 4.668 4.340 -0.000 0.000 0.229 376 L C 1.261 178.110 176.870 -0.034 0.000 1.137 376 L CA 0.003 54.795 54.840 -0.079 0.000 0.909 376 L CB 0.003 42.010 42.059 -0.086 0.000 1.137 376 L HN 0.635 nan 8.230 nan 0.000 0.470 377 Q N 1.325 121.105 119.800 -0.034 0.000 2.324 377 Q HA 0.081 4.421 4.340 -0.000 0.000 0.257 377 Q C 1.015 177.062 176.000 0.078 0.000 1.080 377 Q CA -0.143 55.674 55.803 0.024 0.000 0.907 377 Q CB 0.709 29.472 28.738 0.041 0.000 1.274 377 Q HN 0.293 nan 8.270 nan 0.000 0.434 378 R N 2.192 122.730 120.500 0.062 0.000 2.119 378 R HA -0.211 4.129 4.340 -0.000 0.000 0.246 378 R C 0.837 177.195 176.300 0.097 0.000 1.146 378 R CA 2.066 58.209 56.100 0.072 0.000 0.962 378 R CB -0.019 30.314 30.300 0.055 0.000 0.863 378 R HN 0.737 nan 8.270 nan 0.000 0.442 379 D N -1.236 119.223 120.400 0.099 0.000 2.340 379 D HA -0.076 4.564 4.640 -0.000 0.000 0.220 379 D C 0.499 176.867 176.300 0.115 0.000 1.039 379 D CA 0.155 54.211 54.000 0.094 0.000 0.866 379 D CB -0.297 40.541 40.800 0.064 0.000 0.913 379 D HN 0.143 nan 8.370 nan 0.000 0.523 380 H N 0.913 120.032 119.070 0.082 0.000 2.652 380 H HA 0.120 4.676 4.556 -0.000 0.000 0.349 380 H C -1.590 173.807 175.328 0.115 0.000 1.099 380 H CA -1.405 54.708 56.048 0.107 0.000 1.417 380 H CB 1.734 31.588 29.762 0.153 0.000 1.457 380 H HN -0.208 nan 8.280 nan 0.000 0.568 381 P HA -0.138 nan 4.420 nan 0.000 0.217 381 P C 0.659 178.134 177.300 0.292 0.000 1.148 381 P CA 1.400 64.573 63.100 0.121 0.000 0.828 381 P CB 0.299 31.996 31.700 -0.004 0.000 0.783 382 N N -0.956 118.104 118.700 0.600 0.000 2.327 382 N HA 0.219 4.959 4.740 -0.000 0.000 0.231 382 N C -0.263 175.501 175.510 0.423 0.000 1.130 382 N CA -0.333 52.980 53.050 0.438 0.000 0.845 382 N CB -0.534 38.175 38.487 0.371 0.000 1.073 382 N HN -0.074 nan 8.380 nan 0.000 0.496 383 A N 0.315 123.318 122.820 0.305 0.000 2.483 383 A HA 0.235 4.555 4.320 -0.000 0.000 0.238 383 A C 0.476 178.072 177.584 0.021 0.000 1.070 383 A CA -0.362 51.773 52.037 0.164 0.000 0.770 383 A CB 0.057 19.129 19.000 0.119 0.000 1.008 383 A HN 0.490 nan 8.150 nan 0.000 0.497 387 G N 1.093 109.914 108.800 0.036 0.000 2.155 387 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 387 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 387 G C 0.144 175.127 174.900 0.137 0.000 0.983 387 G CA 0.979 46.133 45.100 0.091 0.000 0.676 387 G HN 0.893 nan 8.290 nan 0.000 0.528 388 K N 0.038 120.501 120.400 0.105 0.000 2.095 388 K HA 0.643 4.963 4.320 -0.000 0.000 0.252 388 K C 0.489 177.281 176.600 0.319 0.000 0.977 388 K CA -0.960 55.409 56.287 0.137 0.000 0.900 388 K CB 0.686 33.120 32.500 -0.109 0.000 1.060 388 K HN 0.221 nan 8.250 nan 0.000 0.449 389 R N 0.836 121.509 120.500 0.288 0.000 2.540 389 R HA 0.196 4.536 4.340 -0.000 0.000 0.287 389 R C -0.283 176.113 176.300 0.160 0.000 0.980 389 R CA -0.554 55.702 56.100 0.260 0.000 0.966 389 R CB 1.859 32.261 30.300 0.170 0.000 1.106 389 R HN 0.610 nan 8.270 nan 0.000 0.480 390 T N 1.288 115.696 114.554 -0.244 0.000 2.934 390 T HA 0.257 4.607 4.350 -0.000 0.000 0.283 390 T C -0.294 174.266 174.700 -0.234 0.000 1.005 390 T CA -0.674 61.052 62.100 -0.624 0.000 1.041 390 T CB 0.460 68.462 68.868 -1.444 0.000 1.042 390 T HN 0.369 nan 8.240 nan 0.000 0.505 391 F N 4.047 123.823 119.950 -0.290 0.000 2.635 391 F HA 0.180 4.707 4.527 -0.000 0.000 0.379 391 F C 0.230 175.751 175.800 -0.464 0.000 1.094 391 F CA 0.244 58.084 58.000 -0.267 0.000 1.300 391 F CB 0.282 39.148 39.000 -0.223 0.000 1.035 391 F HN 0.569 nan 8.300 nan 0.000 0.581 392 H N 4.828 123.259 119.070 -1.066 0.000 2.547 392 H HA 0.167 4.723 4.556 -0.000 0.000 0.342 392 H C 0.891 175.585 175.328 -1.058 0.000 1.048 392 H CA 0.344 55.880 56.048 -0.854 0.000 1.204 392 H CB 2.031 31.514 29.762 -0.465 0.000 1.493 392 H HN 0.855 nan 8.280 nan 0.000 0.511 393 T N 1.794 115.971 114.554 -0.628 0.000 2.995 393 T HA 0.055 4.405 4.350 -0.000 0.000 0.269 393 T C 1.272 175.809 174.700 -0.272 0.000 1.091 393 T CA 0.112 61.979 62.100 -0.387 0.000 1.128 393 T CB 0.099 68.856 68.868 -0.185 0.000 0.891 393 T HN 0.297 nan 8.240 nan 0.000 0.492 394 L N 2.033 123.162 121.223 -0.156 0.000 2.453 394 L HA 0.542 4.882 4.340 -0.000 0.000 0.272 394 L C 0.358 176.907 176.870 -0.535 0.000 1.182 394 L CA -0.451 54.248 54.840 -0.235 0.000 0.858 394 L CB 0.270 42.286 42.059 -0.072 0.000 1.120 394 L HN 0.380 nan 8.230 nan 0.000 0.474 395 A N 2.912 125.531 122.820 -0.334 0.000 2.574 395 A HA 0.860 5.180 4.320 -0.000 0.000 0.297 395 A C -1.222 176.256 177.584 -0.176 0.000 1.062 395 A CA -0.347 51.497 52.037 -0.322 0.000 0.686 395 A CB 1.841 20.671 19.000 -0.282 0.000 1.285 395 A HN 0.764 nan 8.150 nan 0.000 0.403 396 A N 0.225 122.975 122.820 -0.117 0.000 2.414 396 A HA 0.783 5.103 4.320 -0.000 0.000 0.306 396 A C -0.388 177.174 177.584 -0.037 0.000 1.054 396 A CA -0.124 51.889 52.037 -0.038 0.000 0.724 396 A CB 0.903 19.949 19.000 0.078 0.000 1.267 396 A HN 2.278 nan 8.150 nan 0.000 0.418 400 E N 2.068 122.484 120.200 0.361 0.000 2.277 400 E HA 0.680 5.030 4.350 -0.000 0.000 0.266 400 E C -1.076 175.651 176.600 0.211 0.000 0.901 400 E CA -1.043 55.542 56.400 0.308 0.000 0.782 400 E CB 3.170 33.051 29.700 0.301 0.000 1.228 400 E HN 0.537 nan 8.360 nan 0.000 0.424 401 K N 1.881 122.328 120.400 0.079 0.000 2.507 401 K HA 0.147 4.467 4.320 -0.000 0.000 0.252 401 K C -0.990 175.483 176.600 -0.211 0.000 0.943 401 K CA -0.245 55.887 56.287 -0.258 0.000 0.808 401 K CB 0.856 33.111 32.500 -0.409 0.000 1.142 401 K HN 0.583 nan 8.250 nan 0.000 0.426 402 E N 3.616 123.621 120.200 -0.324 0.000 2.360 402 E HA -0.280 4.070 4.350 -0.000 0.000 0.238 402 E C -0.606 175.823 176.600 -0.286 0.000 1.186 402 E CA 1.202 57.359 56.400 -0.404 0.000 0.719 402 E CB -1.744 27.772 29.700 -0.306 0.000 1.236 402 E HN 1.045 nan 8.360 nan 0.000 0.386 403 H N -3.622 115.424 119.070 -0.040 0.000 3.641 403 H HA -0.166 4.390 4.556 -0.000 0.000 0.193 403 H C 0.110 175.456 175.328 0.031 0.000 1.013 403 H CA 1.088 57.136 56.048 0.000 0.000 1.212 403 H CB -0.578 29.176 29.762 -0.012 0.000 1.089 403 H HN 0.243 nan 8.280 nan 0.000 0.339 404 D N 0.812 121.291 120.400 0.131 0.000 2.268 404 D HA 0.301 4.941 4.640 -0.000 0.000 0.249 404 D C 0.285 176.675 176.300 0.151 0.000 1.008 404 D CA -0.859 53.210 54.000 0.116 0.000 0.939 404 D CB 1.410 42.258 40.800 0.081 0.000 1.170 404 D HN 0.002 nan 8.370 nan 0.000 0.468 405 L N 2.131 123.434 121.223 0.133 0.000 2.540 405 L HA -0.059 4.280 4.340 -0.000 0.000 0.276 405 L C -0.135 176.865 176.870 0.216 0.000 1.212 405 L CA 0.691 55.621 54.840 0.152 0.000 0.893 405 L CB 0.092 42.204 42.059 0.087 0.000 1.138 405 L HN 0.451 nan 8.230 nan 0.000 0.491 406 Y N 4.716 125.081 120.300 0.108 0.000 2.769 406 Y HA 0.676 5.226 4.550 -0.000 0.000 0.266 406 Y C 0.331 176.284 175.900 0.088 0.000 1.091 406 Y CA 0.421 58.593 58.100 0.120 0.000 1.272 406 Y CB 0.392 38.981 38.460 0.216 0.000 1.469 406 Y HN 0.700 nan 8.280 nan 0.000 0.475 407 A N -0.382 122.513 122.820 0.125 0.000 2.606 407 A HA 0.658 4.978 4.320 -0.000 0.000 0.293 407 A C -1.424 176.201 177.584 0.069 0.000 1.082 407 A CA -0.235 51.804 52.037 0.003 0.000 0.685 407 A CB 1.237 20.218 19.000 -0.032 0.000 1.284 407 A HN 0.050 nan 8.150 nan 0.000 0.408 408 S N 0.303 116.030 115.700 0.045 0.000 2.733 408 S HA 0.708 5.177 4.470 -0.000 0.000 0.294 408 S C -1.074 173.595 174.600 0.116 0.000 1.149 408 S CA -0.410 57.840 58.200 0.083 0.000 1.034 408 S CB 0.022 63.264 63.200 0.070 0.000 1.015 408 S HN 1.813 nan 8.310 nan 0.000 0.486 409 L N 2.435 123.703 121.223 0.074 0.000 2.491 409 L HA 1.149 5.488 4.340 -0.000 0.000 0.254 409 L C -0.172 176.362 176.870 -0.559 0.000 1.048 409 L CA -0.549 54.245 54.840 -0.076 0.000 0.855 409 L CB 1.268 43.266 42.059 -0.103 0.000 1.466 409 L HN 0.763 nan 8.230 nan 0.000 0.409 410 G N -0.956 107.131 108.800 -1.189 0.000 2.451 410 G HA2 0.627 4.587 3.960 -0.000 0.000 0.292 410 G HA3 0.627 4.587 3.960 -0.000 0.000 0.292 410 G C -1.870 172.455 174.900 -0.958 0.000 1.427 410 G CA 0.084 44.319 45.100 -1.441 0.000 0.792 410 G HN 1.043 nan 8.290 nan 0.000 0.498 414 G N -0.756 108.063 108.800 0.032 0.000 2.593 414 G HA2 0.275 4.235 3.960 -0.000 0.000 0.212 414 G HA3 0.275 4.235 3.960 -0.000 0.000 0.212 414 G C 0.577 175.523 174.900 0.078 0.000 1.934 414 G CA 0.810 45.973 45.100 0.104 0.000 0.861 414 G HN 0.509 nan 8.290 nan 0.000 0.629 415 D N 0.903 121.369 120.400 0.110 0.000 2.363 415 D HA -0.029 4.611 4.640 -0.000 0.000 0.220 415 D C 2.254 178.622 176.300 0.113 0.000 0.994 415 D CA 0.438 54.507 54.000 0.115 0.000 0.890 415 D CB 0.317 41.190 40.800 0.121 0.000 0.906 415 D HN 0.496 nan 8.370 nan 0.000 0.530 416 I N -2.447 118.154 120.570 0.053 0.000 3.883 416 I HA 0.050 4.220 4.170 -0.000 0.000 0.326 416 I C 1.824 177.950 176.117 0.015 0.000 1.283 416 I CA -0.079 61.239 61.300 0.031 0.000 1.161 416 I CB 0.015 37.989 38.000 -0.044 0.000 1.012 416 I HN -0.271 nan 8.210 nan 0.000 0.421 417 Q N 1.795 121.596 119.800 0.002 0.000 2.112 417 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 417 Q C -0.373 175.613 176.000 -0.023 0.000 0.987 417 Q CA 2.197 57.975 55.803 -0.042 0.000 0.858 417 Q CB -1.167 27.524 28.738 -0.077 0.000 0.905 417 Q HN 0.497 nan 8.270 nan 0.000 0.420 418 P HA -0.148 nan 4.420 nan 0.000 0.217 418 P C 0.849 178.309 177.300 0.266 0.000 1.151 418 P CA 1.254 64.442 63.100 0.147 0.000 0.828 418 P CB 0.010 31.817 31.700 0.179 0.000 0.788 419 Q N -0.792 119.165 119.800 0.261 0.000 2.079 419 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 419 Q C 2.058 177.926 176.000 -0.220 0.000 0.974 419 Q CA 1.265 57.127 55.803 0.098 0.000 0.840 419 Q CB -0.771 27.844 28.738 -0.205 0.000 0.898 419 Q HN 0.113 nan 8.270 nan 0.000 0.430 420 V N 0.974 120.779 119.914 -0.181 0.000 2.358 420 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 420 V C 1.445 177.430 176.094 -0.182 0.000 1.047 420 V CA 1.268 63.451 62.300 -0.196 0.000 1.035 420 V CB -0.461 31.286 31.823 -0.126 0.000 0.658 420 V HN 0.368 nan 8.190 nan 0.000 0.452 424 I N 1.043 121.530 120.570 -0.139 0.000 2.286 424 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 424 I C 1.184 177.238 176.117 -0.105 0.000 1.104 424 I CA 0.552 61.790 61.300 -0.103 0.000 1.397 424 I CB 0.096 38.030 38.000 -0.109 0.000 1.072 424 I HN 0.131 nan 8.210 nan 0.000 0.417 428 I N 1.967 122.509 120.570 -0.047 0.000 2.361 428 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 428 I C 2.223 178.360 176.117 0.032 0.000 1.133 428 I CA 0.952 62.236 61.300 -0.026 0.000 1.413 428 I CB 0.063 38.041 38.000 -0.037 0.000 1.073 428 I HN 0.071 nan 8.210 nan 0.000 0.424 429 L N 0.220 121.381 121.223 -0.103 0.000 2.201 429 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 429 L C 2.415 179.188 176.870 -0.161 0.000 1.105 429 L CA 0.935 55.560 54.840 -0.357 0.000 0.775 429 L CB -0.492 41.263 42.059 -0.507 0.000 0.913 429 L HN 0.147 nan 8.230 nan 0.000 0.440 430 K N -0.196 120.158 120.400 -0.078 0.000 2.098 430 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 430 K C 0.033 176.589 176.600 -0.074 0.000 1.051 430 K CA 0.945 57.167 56.287 -0.107 0.000 0.957 430 K CB 0.245 32.541 32.500 -0.339 0.000 0.738 430 K HN 0.093 nan 8.250 nan 0.000 0.447 431 D N -0.579 119.793 120.400 -0.046 0.000 2.804 431 D HA 0.093 4.733 4.640 -0.000 0.000 0.209 431 D C -1.274 175.019 176.300 -0.012 0.000 1.314 431 D CA -0.379 53.610 54.000 -0.018 0.000 0.894 431 D CB 0.576 41.312 40.800 -0.107 0.000 1.615 431 D HN 0.157 nan 8.370 nan 0.000 0.571 432 N N 1.672 120.371 118.700 -0.001 0.000 2.234 432 N HA -0.016 4.724 4.740 -0.000 0.000 0.227 432 N C 0.723 176.163 175.510 -0.117 0.000 1.151 432 N CA 0.091 53.069 53.050 -0.121 0.000 0.865 432 N CB 0.122 38.379 38.487 -0.384 0.000 1.066 432 N HN 0.323 nan 8.380 nan 0.000 0.515 433 T N -4.122 110.390 114.554 -0.070 0.000 3.088 433 T HA 0.030 4.380 4.350 -0.000 0.000 0.259 433 T C 0.189 174.853 174.700 -0.061 0.000 1.122 433 T CA 0.434 62.497 62.100 -0.062 0.000 1.095 433 T CB 0.068 68.911 68.868 -0.042 0.000 0.930 433 T HN 0.009 nan 8.240 nan 0.000 0.508 434 D N 1.866 122.228 120.400 -0.063 0.000 2.739 434 D HA 0.281 4.921 4.640 -0.000 0.000 0.335 434 D C -1.744 174.522 176.300 -0.057 0.000 1.216 434 D CA -2.262 51.703 54.000 -0.058 0.000 0.808 434 D CB 1.372 42.140 40.800 -0.052 0.000 1.121 434 D HN 0.066 nan 8.370 nan 0.000 0.499 435 P HA -0.204 nan 4.420 nan 0.000 0.218 435 P C 1.377 178.653 177.300 -0.041 0.000 1.148 435 P CA 0.879 63.945 63.100 -0.055 0.000 0.822 435 P CB 0.663 32.327 31.700 -0.059 0.000 0.784 436 Q N 0.776 120.550 119.800 -0.043 0.000 2.084 436 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 436 Q C 2.292 178.269 176.000 -0.038 0.000 0.978 436 Q CA 2.044 57.823 55.803 -0.041 0.000 0.844 436 Q CB -1.334 27.370 28.738 -0.056 0.000 0.898 436 Q HN 0.174 nan 8.270 nan 0.000 0.426 437 A N 0.155 122.951 122.820 -0.041 0.000 1.908 437 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 437 A C 2.121 179.698 177.584 -0.012 0.000 1.181 437 A CA 1.563 53.584 52.037 -0.027 0.000 0.627 437 A CB -0.770 18.213 19.000 -0.028 0.000 0.818 437 A HN 0.480 nan 8.150 nan 0.000 0.445 438 I N -0.341 120.216 120.570 -0.021 0.000 2.179 438 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 438 I C 2.357 178.467 176.117 -0.012 0.000 1.088 438 I CA 1.105 62.395 61.300 -0.016 0.000 1.357 438 I CB -0.357 37.624 38.000 -0.032 0.000 1.051 438 I HN 0.294 nan 8.210 nan 0.000 0.409 439 L N 0.263 121.478 121.223 -0.015 0.000 2.083 439 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 439 L C 2.094 178.968 176.870 0.006 0.000 1.083 439 L CA 1.250 56.086 54.840 -0.006 0.000 0.752 439 L CB -0.759 41.300 42.059 -0.001 0.000 0.899 439 L HN 0.281 nan 8.230 nan 0.000 0.433 440 D N 0.240 120.646 120.400 0.009 0.000 2.178 440 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 440 D C 0.801 177.122 176.300 0.035 0.000 0.974 440 D CA 0.757 54.774 54.000 0.029 0.000 0.841 440 D CB -0.120 40.702 40.800 0.036 0.000 0.953 440 D HN 0.246 nan 8.370 nan 0.000 0.478 441 K N 1.527 121.944 120.400 0.028 0.000 2.550 441 K HA 0.031 4.351 4.320 -0.000 0.000 0.280 441 K C -2.368 174.240 176.600 0.013 0.000 0.987 441 K CA -0.831 55.475 56.287 0.032 0.000 1.048 441 K CB 0.025 32.548 32.500 0.038 0.000 0.879 441 K HN -0.016 nan 8.250 nan 0.000 0.491 442 P HA 0.023 nan 4.420 nan 0.000 0.267 442 P C -0.678 176.613 177.300 -0.016 0.000 1.200 442 P CA 0.296 63.374 63.100 -0.037 0.000 0.772 442 P CB 0.690 32.383 31.700 -0.013 0.000 0.855 443 R N 1.721 122.164 120.500 -0.095 0.000 2.912 443 R HA 0.655 4.995 4.340 -0.000 0.000 0.262 443 R C -0.733 175.659 176.300 0.153 0.000 1.057 443 R CA -0.789 55.305 56.100 -0.009 0.000 0.981 443 R CB 1.772 32.068 30.300 -0.006 0.000 1.201 443 R HN 0.641 nan 8.270 nan 0.000 0.484 444 W N -0.402 121.069 121.300 0.284 0.000 2.882 444 W HA 0.694 5.354 4.660 -0.000 0.000 0.345 444 W C -1.207 175.564 176.519 0.421 0.000 1.125 444 W CA -0.982 56.612 57.345 0.415 0.000 1.167 444 W CB 1.430 31.102 29.460 0.353 0.000 1.431 444 W HN 0.662 nan 8.180 nan 0.000 0.543 445 T N -1.333 113.676 114.554 0.758 0.000 2.868 445 T HA 0.427 4.776 4.350 -0.000 0.000 0.306 445 T C -1.379 173.687 174.700 0.611 0.000 1.224 445 T CA -0.732 61.622 62.100 0.423 0.000 1.012 445 T CB 2.811 71.744 68.868 0.108 0.000 1.221 445 T HN 0.629 nan 8.240 nan 0.000 0.499 446 E N 2.038 122.498 120.200 0.433 0.000 3.074 446 E HA 0.306 4.656 4.350 -0.000 0.000 0.287 446 E C -2.810 173.977 176.600 0.312 0.000 1.194 446 E CA -2.029 54.612 56.400 0.401 0.000 0.836 446 E CB 1.380 31.308 29.700 0.379 0.000 1.468 446 E HN 0.504 nan 8.360 nan 0.000 0.383 447 P HA 0.129 nan 4.420 nan 0.000 0.275 447 P C -1.224 176.306 177.300 0.384 0.000 1.227 447 P CA 0.111 63.340 63.100 0.214 0.000 0.781 447 P CB 0.184 31.959 31.700 0.125 0.000 0.906 448 Y N -1.905 118.477 120.300 0.137 0.000 2.527 448 Y HA 0.392 4.942 4.550 -0.000 0.000 0.328 448 Y C -0.252 175.736 175.900 0.147 0.000 1.216 448 Y CA -1.184 56.997 58.100 0.135 0.000 1.152 448 Y CB -0.104 38.419 38.460 0.104 0.000 1.342 448 Y HN 0.497 nan 8.280 nan 0.000 0.465 449 T N 0.037 114.729 114.554 0.231 0.000 2.732 449 T HA 0.307 4.657 4.350 -0.000 0.000 0.287 449 T C 1.315 176.003 174.700 -0.020 0.000 0.993 449 T CA -0.141 62.013 62.100 0.089 0.000 0.966 449 T CB 0.699 69.581 68.868 0.023 0.000 1.047 449 T HN 1.103 nan 8.240 nan 0.000 0.527 450 I N -1.980 118.373 120.570 -0.362 0.000 2.916 450 I HA 0.022 4.192 4.170 -0.000 0.000 0.267 450 I C 1.039 176.952 176.117 -0.340 0.000 1.263 450 I CA 0.787 61.810 61.300 -0.461 0.000 1.471 450 I CB -0.691 36.806 38.000 -0.838 0.000 1.089 450 I HN 0.520 nan 8.210 nan 0.000 0.468 451 Y N 1.811 122.080 120.300 -0.052 0.000 2.457 451 Y HA 0.384 4.933 4.550 -0.000 0.000 0.263 451 Y C 0.725 176.640 175.900 0.024 0.000 1.164 451 Y CA -0.481 57.600 58.100 -0.033 0.000 1.274 451 Y CB -0.113 38.260 38.460 -0.145 0.000 1.097 451 Y HN 0.295 nan 8.280 nan 0.000 0.523 452 E N 0.013 120.332 120.200 0.197 0.000 2.299 452 E HA 0.736 5.086 4.350 -0.000 0.000 0.260 452 E C -0.795 175.858 176.600 0.089 0.000 0.944 452 E CA -1.206 55.290 56.400 0.159 0.000 0.815 452 E CB 1.700 31.519 29.700 0.199 0.000 1.252 452 E HN 0.048 nan 8.360 nan 0.000 0.418 453 A N 1.744 124.529 122.820 -0.058 0.000 2.306 453 A HA 0.536 4.856 4.320 -0.000 0.000 0.330 453 A C -2.345 174.926 177.584 -0.521 0.000 1.146 453 A CA -1.689 50.197 52.037 -0.253 0.000 0.827 453 A CB 0.221 19.133 19.000 -0.146 0.000 1.178 453 A HN 0.361 nan 8.150 nan 0.000 0.490 454 P HA 0.115 nan 4.420 nan 0.000 0.265 454 P C 0.351 177.479 177.300 -0.287 0.000 1.187 454 P CA 0.693 63.255 63.100 -0.898 0.000 0.766 454 P CB 0.920 32.200 31.700 -0.701 0.000 0.820 455 G N 1.686 110.434 108.800 -0.086 0.000 3.310 455 G HA2 0.575 4.534 3.960 -0.000 0.000 0.176 455 G HA3 0.575 4.534 3.960 -0.000 0.000 0.176 455 G C -0.381 174.506 174.900 -0.021 0.000 1.307 455 G CA -0.176 44.916 45.100 -0.013 0.000 0.935 455 G HN 0.665 nan 8.290 nan 0.000 0.628 456 A N -1.178 121.617 122.820 -0.041 0.000 2.366 456 A HA 0.544 4.864 4.320 -0.000 0.000 0.249 456 A C -0.342 177.095 177.584 -0.246 0.000 1.084 456 A CA -0.080 51.837 52.037 -0.200 0.000 0.794 456 A CB 0.606 19.395 19.000 -0.351 0.000 1.034 456 A HN 0.735 nan 8.150 nan 0.000 0.491 457 V N 1.702 121.469 119.914 -0.245 0.000 2.398 457 V HA 0.350 4.470 4.120 -0.000 0.000 0.286 457 V C -1.040 174.979 176.094 -0.126 0.000 1.026 457 V CA -0.182 62.103 62.300 -0.026 0.000 0.868 457 V CB 0.646 32.512 31.823 0.072 0.000 0.982 457 V HN 0.713 nan 8.190 nan 0.000 0.443 458 Y N 3.842 124.349 120.300 0.345 0.000 2.361 458 Y HA 0.718 5.268 4.550 -0.000 0.000 0.332 458 Y C 0.243 176.539 175.900 0.660 0.000 1.101 458 Y CA -0.801 57.551 58.100 0.419 0.000 1.137 458 Y CB 1.991 40.603 38.460 0.253 0.000 1.207 458 Y HN 0.527 nan 8.280 nan 0.000 0.463 459 V N -1.244 119.099 119.914 0.714 0.000 3.049 459 V HA 0.530 4.650 4.120 -0.000 0.000 0.309 459 V C -0.264 175.878 176.094 0.080 0.000 1.148 459 V CA -1.007 61.557 62.300 0.440 0.000 0.990 459 V CB 2.278 34.311 31.823 0.350 0.000 1.039 459 V HN 0.860 nan 8.190 nan 0.000 0.430 460 E N 1.448 121.486 120.200 -0.270 0.000 2.472 460 E HA 0.228 4.578 4.350 -0.000 0.000 0.196 460 E C 0.497 177.035 176.600 -0.104 0.000 1.033 460 E CA 0.671 56.853 56.400 -0.362 0.000 0.886 460 E CB 0.775 30.113 29.700 -0.604 0.000 0.944 460 E HN 0.925 nan 8.360 nan 0.000 0.492 461 S N -0.674 115.026 115.700 -0.000 0.000 2.595 461 S HA 0.274 4.744 4.470 -0.000 0.000 0.281 461 S C 0.649 175.301 174.600 0.086 0.000 1.117 461 S CA -0.884 57.336 58.200 0.032 0.000 0.873 461 S CB 2.077 65.298 63.200 0.036 0.000 1.108 461 S HN -0.160 nan 8.310 nan 0.000 0.477 462 E N 1.246 121.480 120.200 0.057 0.000 2.110 462 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 462 E C 1.641 178.319 176.600 0.130 0.000 0.988 462 E CA 1.345 57.789 56.400 0.073 0.000 0.804 462 E CB -0.244 29.467 29.700 0.019 0.000 0.745 462 E HN 0.898 nan 8.360 nan 0.000 0.458 463 E N 0.840 121.095 120.200 0.091 0.000 2.038 463 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 463 E C 2.321 178.979 176.600 0.096 0.000 1.000 463 E CA 0.880 57.330 56.400 0.083 0.000 0.803 463 E CB -0.075 29.665 29.700 0.067 0.000 0.750 463 E HN 0.156 nan 8.360 nan 0.000 0.448 464 L N -0.044 121.250 121.223 0.118 0.000 2.083 464 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 464 L C 2.508 179.440 176.870 0.104 0.000 1.083 464 L CA 1.315 56.228 54.840 0.123 0.000 0.752 464 L CB -0.505 41.666 42.059 0.187 0.000 0.899 464 L HN 0.304 nan 8.230 nan 0.000 0.433 465 Y N 0.905 121.226 120.300 0.033 0.000 2.097 465 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 465 Y C 2.815 178.703 175.900 -0.019 0.000 1.152 465 Y CA 1.683 59.792 58.100 0.015 0.000 1.136 465 Y CB -0.096 38.378 38.460 0.023 0.000 0.975 465 Y HN -0.017 nan 8.280 nan 0.000 0.498 466 R N -0.066 120.525 120.500 0.153 0.000 2.073 466 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 466 R C 1.966 178.228 176.300 -0.063 0.000 1.134 466 R CA 1.449 57.578 56.100 0.048 0.000 0.952 466 R CB -0.481 29.871 30.300 0.086 0.000 0.850 466 R HN 0.446 nan 8.270 nan 0.000 0.433 467 N N 0.406 119.077 118.700 -0.048 0.000 2.120 467 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 467 N C 1.944 177.347 175.510 -0.177 0.000 1.024 467 N CA 1.211 54.209 53.050 -0.086 0.000 0.852 467 N CB -0.246 38.212 38.487 -0.048 0.000 1.003 467 N HN 0.034 nan 8.380 nan 0.000 0.424 468 V N 1.102 120.879 119.914 -0.229 0.000 2.358 468 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 468 V C 2.243 178.111 176.094 -0.378 0.000 1.047 468 V CA 1.347 63.422 62.300 -0.375 0.000 1.035 468 V CB -0.624 30.971 31.823 -0.378 0.000 0.658 468 V HN 0.239 nan 8.190 nan 0.000 0.452 469 S N -0.094 115.382 115.700 -0.374 0.000 2.400 469 S HA -0.192 4.277 4.470 -0.000 0.000 0.232 469 S C 2.209 176.667 174.600 -0.237 0.000 1.025 469 S CA 1.940 59.927 58.200 -0.356 0.000 0.993 469 S CB -0.359 62.581 63.200 -0.433 0.000 0.808 469 S HN 0.774 nan 8.310 nan 0.000 0.478 470 K N 0.428 120.711 120.400 -0.195 0.000 2.308 470 K HA 0.220 4.540 4.320 -0.000 0.000 0.197 470 K C 1.800 178.311 176.600 -0.148 0.000 1.049 470 K CA 0.397 56.599 56.287 -0.141 0.000 0.991 470 K CB -0.312 32.129 32.500 -0.099 0.000 0.836 470 K HN 0.235 nan 8.250 nan 0.000 0.500 471 Q N -0.815 118.871 119.800 -0.190 0.000 2.349 471 Q HA 0.248 4.588 4.340 -0.000 0.000 0.209 471 Q C -0.197 175.660 176.000 -0.239 0.000 0.920 471 Q CA 0.388 56.078 55.803 -0.188 0.000 0.901 471 Q CB 0.465 29.091 28.738 -0.187 0.000 1.021 471 Q HN 0.489 nan 8.270 nan 0.000 0.519 472 I N 1.341 121.709 120.570 -0.336 0.000 2.337 472 I HA 0.131 4.301 4.170 -0.000 0.000 0.285 472 I C -0.259 175.691 176.117 -0.278 0.000 1.041 472 I CA 0.015 61.088 61.300 -0.379 0.000 1.199 472 I CB 1.495 39.089 38.000 -0.676 0.000 1.370 472 I HN -0.237 nan 8.210 nan 0.000 0.470 473 S N 3.672 119.255 115.700 -0.195 0.000 2.616 473 S HA 0.665 5.135 4.470 -0.000 0.000 0.277 473 S C 1.024 175.544 174.600 -0.134 0.000 1.234 473 S CA -0.013 58.097 58.200 -0.151 0.000 1.028 473 S CB 1.412 64.545 63.200 -0.112 0.000 0.988 473 S HN 1.024 nan 8.310 nan 0.000 0.522 474 G N -0.165 108.565 108.800 -0.116 0.000 2.132 474 G HA2 0.024 3.984 3.960 -0.000 0.000 0.234 474 G HA3 0.024 3.984 3.960 -0.000 0.000 0.234 474 G C -0.043 174.792 174.900 -0.107 0.000 0.989 474 G CA 0.069 45.110 45.100 -0.099 0.000 0.676 474 G HN 1.088 nan 8.290 nan 0.000 0.522 475 R N -0.394 120.028 120.500 -0.131 0.000 2.651 475 R HA 0.864 5.204 4.340 -0.000 0.000 0.278 475 R C -0.170 176.045 176.300 -0.141 0.000 1.010 475 R CA 0.045 56.066 56.100 -0.132 0.000 0.896 475 R CB 0.897 31.108 30.300 -0.148 0.000 1.211 475 R HN 0.735 nan 8.270 nan 0.000 0.456 476 K N 1.475 121.802 120.400 -0.121 0.000 2.298 476 K HA 0.528 4.848 4.320 -0.000 0.000 0.280 476 K C -0.865 175.642 176.600 -0.155 0.000 1.032 476 K CA -0.243 55.976 56.287 -0.114 0.000 0.958 476 K CB 1.269 33.720 32.500 -0.081 0.000 0.978 476 K HN 0.385 nan 8.250 nan 0.000 0.472 477 V N 4.635 124.460 119.914 -0.149 0.000 2.495 477 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 477 V C -0.666 175.471 176.094 0.073 0.000 1.031 477 V CA -0.941 61.266 62.300 -0.155 0.000 0.871 477 V CB 1.687 33.261 31.823 -0.415 0.000 0.988 477 V HN 0.525 nan 8.190 nan 0.000 0.432 478 V N 5.579 125.553 119.914 0.101 0.000 2.487 478 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 478 V C -0.364 175.957 176.094 0.378 0.000 1.028 478 V CA -0.657 61.790 62.300 0.245 0.000 0.860 478 V CB 1.756 33.675 31.823 0.160 0.000 0.991 478 V HN 0.696 nan 8.190 nan 0.000 0.427 479 L N 6.576 127.984 121.223 0.308 0.000 2.349 479 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 479 L C 0.038 177.045 176.870 0.228 0.000 1.115 479 L CA 0.652 55.622 54.840 0.218 0.000 0.820 479 L CB 0.390 42.426 42.059 -0.038 0.000 1.135 479 L HN 0.588 nan 8.230 nan 0.000 0.445 480 R N 2.580 123.232 120.500 0.254 0.000 2.855 480 R HA 0.448 4.787 4.340 -0.000 0.000 0.266 480 R C -1.225 175.162 176.300 0.146 0.000 1.034 480 R CA -0.948 55.313 56.100 0.269 0.000 0.944 480 R CB 1.184 31.802 30.300 0.529 0.000 1.219 480 R HN 0.592 nan 8.270 nan 0.000 0.474 481 D N 0.420 120.906 120.400 0.143 0.000 2.329 481 D HA 0.134 4.774 4.640 -0.000 0.000 0.246 481 D C -0.025 176.318 176.300 0.071 0.000 1.111 481 D CA -0.331 53.715 54.000 0.076 0.000 0.941 481 D CB 1.177 42.023 40.800 0.077 0.000 1.169 481 D HN 0.011 nan 8.370 nan 0.000 0.441 482 V N 1.568 121.488 119.914 0.009 0.000 2.485 482 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 482 V C 0.709 176.862 176.094 0.099 0.000 1.022 482 V CA 0.559 62.854 62.300 -0.007 0.000 1.067 482 V CB 0.028 31.843 31.823 -0.014 0.000 0.967 482 V HN 0.728 nan 8.190 nan 0.000 0.479 483 S N 3.237 119.061 115.700 0.205 0.000 2.661 483 S HA 0.274 4.744 4.470 -0.000 0.000 0.268 483 S C 0.365 175.095 174.600 0.217 0.000 1.162 483 S CA -0.318 57.995 58.200 0.188 0.000 0.817 483 S CB 1.580 64.877 63.200 0.163 0.000 1.141 483 S HN 0.655 nan 8.310 nan 0.000 0.477 484 Q N 0.033 119.904 119.800 0.117 0.000 2.508 484 Q HA -0.005 4.335 4.340 -0.000 0.000 0.214 484 Q C 0.988 176.995 176.000 0.012 0.000 0.979 484 Q CA 1.434 57.279 55.803 0.070 0.000 0.911 484 Q CB -0.645 28.113 28.738 0.032 0.000 0.969 484 Q HN 0.788 nan 8.270 nan 0.000 0.504 485 E N 0.368 120.561 120.200 -0.011 0.000 2.265 485 E HA -0.118 4.231 4.350 -0.000 0.000 0.196 485 E C 0.223 176.535 176.600 -0.480 0.000 0.996 485 E CA 0.795 57.031 56.400 -0.272 0.000 0.832 485 E CB -0.000 29.469 29.700 -0.386 0.000 0.756 485 E HN 0.488 nan 8.360 nan 0.000 0.491 486 F N 0.202 120.137 119.950 -0.024 0.000 2.684 486 F HA 0.301 4.828 4.527 -0.000 0.000 0.298 486 F C 0.986 176.759 175.800 -0.044 0.000 1.120 486 F CA 0.093 58.077 58.000 -0.026 0.000 1.332 486 F CB 0.819 39.819 39.000 -0.000 0.000 0.986 486 F HN -0.071 nan 8.300 nan 0.000 0.524 487 G N 0.338 109.162 108.800 0.040 0.000 2.756 487 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.678 487 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.678 487 G C -0.599 174.329 174.900 0.046 0.000 1.349 487 G CA -0.801 44.311 45.100 0.020 0.000 0.847 487 G HN 0.083 nan 8.290 nan 0.000 0.548 488 T N 0.776 115.352 114.554 0.037 0.000 3.078 488 T HA 0.747 5.097 4.350 -0.000 0.000 0.328 488 T C 0.245 174.985 174.700 0.066 0.000 0.987 488 T CA 0.580 62.714 62.100 0.057 0.000 1.049 488 T CB 1.064 69.972 68.868 0.066 0.000 1.011 488 T HN 1.905 nan 8.240 nan 0.000 0.463 489 A N 3.147 125.998 122.820 0.052 0.000 2.337 489 A HA 0.922 5.242 4.320 -0.000 0.000 0.331 489 A C -0.610 177.045 177.584 0.118 0.000 1.137 489 A CA -0.711 51.356 52.037 0.051 0.000 0.807 489 A CB 1.382 20.359 19.000 -0.038 0.000 1.250 489 A HN 0.583 nan 8.150 nan 0.000 0.468 490 Q N -0.522 119.418 119.800 0.233 0.000 2.451 490 Q HA 0.839 5.179 4.340 -0.000 0.000 0.281 490 Q C -1.307 174.844 176.000 0.252 0.000 1.099 490 Q CA -0.170 55.778 55.803 0.241 0.000 0.806 490 Q CB 2.416 31.317 28.738 0.271 0.000 1.419 490 Q HN 0.665 nan 8.270 nan 0.000 0.427 491 I N 0.011 120.669 120.570 0.147 0.000 2.841 491 I HA 0.566 4.736 4.170 -0.000 0.000 0.298 491 I C -1.094 175.054 176.117 0.050 0.000 1.304 491 I CA -0.908 60.451 61.300 0.098 0.000 1.019 491 I CB 2.652 40.663 38.000 0.019 0.000 1.282 491 I HN 0.659 nan 8.210 nan 0.000 0.432 492 T N 0.092 114.665 114.554 0.032 0.000 2.916 492 T HA 0.829 5.179 4.350 -0.000 0.000 0.298 492 T C -0.555 174.120 174.700 -0.043 0.000 1.031 492 T CA -0.670 61.427 62.100 -0.005 0.000 0.993 492 T CB 1.964 70.834 68.868 0.003 0.000 1.045 492 T HN 0.784 nan 8.240 nan 0.000 0.454 493 T N 0.286 114.792 114.554 -0.080 0.000 2.883 493 T HA 0.741 5.091 4.350 -0.000 0.000 0.296 493 T C -1.300 173.326 174.700 -0.123 0.000 1.117 493 T CA -0.972 61.038 62.100 -0.151 0.000 1.006 493 T CB 1.614 70.337 68.868 -0.242 0.000 1.191 493 T HN 0.537 nan 8.240 nan 0.000 0.508 494 L N 2.091 123.227 121.223 -0.146 0.000 2.305 494 L HA 0.685 5.025 4.340 -0.000 0.000 0.284 494 L C -0.148 176.678 176.870 -0.074 0.000 1.013 494 L CA -0.866 53.931 54.840 -0.071 0.000 0.819 494 L CB 1.101 43.153 42.059 -0.011 0.000 1.227 494 L HN 0.831 nan 8.230 nan 0.000 0.417 495 I N -0.258 120.284 120.570 -0.046 0.000 3.449 495 I HA 0.772 4.941 4.170 -0.000 0.000 0.294 495 I C 0.719 176.838 176.117 0.004 0.000 1.163 495 I CA -1.294 59.993 61.300 -0.022 0.000 1.010 495 I CB 0.912 38.892 38.000 -0.035 0.000 1.307 495 I HN 0.539 nan 8.210 nan 0.000 0.518 496 R N 1.034 121.541 120.500 0.011 0.000 2.619 496 R HA 0.358 4.697 4.340 -0.000 0.000 0.268 496 R C 1.108 177.408 176.300 0.001 0.000 0.990 496 R CA 0.690 56.796 56.100 0.011 0.000 1.092 496 R CB -1.819 28.485 30.300 0.007 0.000 0.935 496 R HN 1.940 nan 8.270 nan 0.000 0.415 497 G N 0.395 109.196 108.800 0.002 0.000 2.148 497 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 497 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 497 G C 0.408 175.305 174.900 -0.005 0.000 0.981 497 G CA 0.826 45.924 45.100 -0.004 0.000 0.670 497 G HN 1.479 nan 8.290 nan 0.000 0.528 498 D N -1.840 118.560 120.400 0.000 0.000 2.772 498 D HA -0.161 4.478 4.640 -0.000 0.000 0.233 498 D C 0.728 177.022 176.300 -0.011 0.000 1.143 498 D CA 1.242 55.242 54.000 -0.000 0.000 0.700 498 D CB -1.541 39.261 40.800 0.003 0.000 1.076 498 D HN 0.754 nan 8.370 nan 0.000 0.430 499 V N 0.597 120.501 119.914 -0.017 0.000 2.546 499 V HA 0.248 4.368 4.120 -0.000 0.000 0.284 499 V C 0.953 177.029 176.094 -0.030 0.000 1.050 499 V CA -0.607 61.678 62.300 -0.025 0.000 0.981 499 V CB 1.980 33.787 31.823 -0.028 0.000 0.990 499 V HN -0.033 nan 8.190 nan 0.000 0.474 500 V N 5.894 125.789 119.914 -0.031 0.000 2.481 500 V HA 0.463 4.582 4.120 -0.000 0.000 0.286 500 V C -0.058 176.014 176.094 -0.037 0.000 1.042 500 V CA -0.385 61.895 62.300 -0.033 0.000 0.928 500 V CB 1.624 33.433 31.823 -0.024 0.000 0.986 500 V HN 0.603 nan 8.190 nan 0.000 0.462 501 V N 3.149 123.035 119.914 -0.047 0.000 2.680 501 V HA 0.920 5.040 4.120 -0.000 0.000 0.309 501 V C 0.454 176.525 176.094 -0.039 0.000 1.052 501 V CA -0.305 61.967 62.300 -0.047 0.000 0.908 501 V CB 1.829 33.616 31.823 -0.060 0.000 1.001 501 V HN 1.012 nan 8.190 nan 0.000 0.431 502 G N 1.750 110.533 108.800 -0.029 0.000 2.563 502 G HA2 0.873 4.833 3.960 -0.000 0.000 0.302 502 G HA3 0.873 4.833 3.960 -0.000 0.000 0.302 502 G C -1.141 173.750 174.900 -0.015 0.000 1.301 502 G CA -0.258 44.832 45.100 -0.016 0.000 0.965 502 G HN 1.192 nan 8.290 nan 0.000 0.480 503 A N -0.414 122.405 122.820 -0.002 0.000 2.539 503 A HA 1.005 5.325 4.320 -0.000 0.000 0.296 503 A C -0.505 177.091 177.584 0.021 0.000 1.073 503 A CA -0.113 51.922 52.037 -0.002 0.000 0.700 503 A CB 1.751 20.743 19.000 -0.013 0.000 1.296 503 A HN 2.237 nan 8.150 nan 0.000 0.405 504 A N 0.547 123.378 122.820 0.017 0.000 2.435 504 A HA 0.685 5.005 4.320 -0.000 0.000 0.304 504 A C -1.110 176.493 177.584 0.032 0.000 1.064 504 A CA -0.499 51.559 52.037 0.035 0.000 0.727 504 A CB 1.133 20.149 19.000 0.027 0.000 1.284 504 A HN 0.768 nan 8.150 nan 0.000 0.415 505 D N 2.521 122.949 120.400 0.048 0.000 2.383 505 D HA 0.199 4.839 4.640 -0.000 0.000 0.252 505 D C -1.329 174.998 176.300 0.045 0.000 1.166 505 D CA -1.205 52.822 54.000 0.045 0.000 0.879 505 D CB 1.353 42.187 40.800 0.056 0.000 1.164 505 D HN 0.244 nan 8.370 nan 0.000 0.462 506 P HA -0.041 nan 4.420 nan 0.000 0.230 506 P C 0.840 178.177 177.300 0.061 0.000 1.158 506 P CA 0.457 63.587 63.100 0.051 0.000 0.769 506 P CB 0.395 32.129 31.700 0.057 0.000 0.807 507 R N -0.282 120.256 120.500 0.064 0.000 2.307 507 R HA 0.164 4.504 4.340 -0.000 0.000 0.199 507 R C 1.461 177.802 176.300 0.069 0.000 1.000 507 R CA 0.540 56.684 56.100 0.073 0.000 1.023 507 R CB -0.069 30.282 30.300 0.086 0.000 0.908 507 R HN 0.238 nan 8.270 nan 0.000 0.473 508 G N -0.771 108.067 108.800 0.064 0.000 3.140 508 G HA2 0.113 4.073 3.960 -0.000 0.000 0.271 508 G HA3 0.113 4.073 3.960 -0.000 0.000 0.271 508 G C -0.704 174.233 174.900 0.062 0.000 1.370 508 G CA -0.504 44.634 45.100 0.064 0.000 1.014 508 G HN -0.089 nan 8.290 nan 0.000 0.541 509 D N -0.042 120.396 120.400 0.063 0.000 2.325 509 D HA 0.179 4.819 4.640 -0.000 0.000 0.225 509 D C 1.397 177.719 176.300 0.035 0.000 1.096 509 D CA 0.071 54.105 54.000 0.057 0.000 0.844 509 D CB 0.253 41.096 40.800 0.072 0.000 0.925 509 D HN 0.420 nan 8.370 nan 0.000 0.513 510 G N 0.590 109.412 108.800 0.036 0.000 2.594 510 G HA2 0.393 4.353 3.960 -0.000 0.000 0.243 510 G HA3 0.393 4.353 3.960 -0.000 0.000 0.243 510 G C -0.119 174.787 174.900 0.011 0.000 1.229 510 G CA -0.112 45.001 45.100 0.022 0.000 0.843 510 G HN 0.039 nan 8.290 nan 0.000 0.578 511 I N 0.444 121.012 120.570 -0.003 0.000 2.644 511 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 511 I C 0.123 176.231 176.117 -0.015 0.000 1.180 511 I CA -0.996 60.298 61.300 -0.010 0.000 1.040 511 I CB 1.447 39.436 38.000 -0.018 0.000 1.255 511 I HN 0.628 nan 8.210 nan 0.000 0.422 512 A N 7.553 130.366 122.820 -0.011 0.000 2.320 512 A HA 0.744 5.064 4.320 -0.000 0.000 0.287 512 A C -0.474 177.100 177.584 -0.017 0.000 1.181 512 A CA -0.309 51.721 52.037 -0.011 0.000 0.831 512 A CB 0.385 19.380 19.000 -0.007 0.000 1.102 512 A HN 0.472 nan 8.150 nan 0.000 0.513 513 I N 4.807 125.366 120.570 -0.019 0.000 2.406 513 I HA 0.389 4.558 4.170 -0.000 0.000 0.290 513 I C -2.339 173.780 176.117 0.004 0.000 0.999 513 I CA -2.219 59.073 61.300 -0.014 0.000 1.124 513 I CB 1.845 39.831 38.000 -0.024 0.000 1.289 513 I HN 0.465 nan 8.210 nan 0.000 0.441 514 P HA 0.251 nan 4.420 nan 0.000 0.284 514 P C -1.598 175.745 177.300 0.072 0.000 1.258 514 P CA -0.393 62.720 63.100 0.021 0.000 0.824 514 P CB 1.530 33.223 31.700 -0.012 0.000 1.038 515 Y N 1.750 122.022 120.300 -0.048 0.000 2.332 515 Y HA 0.454 5.004 4.550 -0.000 0.000 0.326 515 Y C -0.629 175.245 175.900 -0.044 0.000 0.978 515 Y CA -0.394 57.677 58.100 -0.048 0.000 1.205 515 Y CB 1.253 39.679 38.460 -0.056 0.000 1.131 515 Y HN 0.494 nan 8.280 nan 0.000 0.462 516 S N 0.000 115.304 115.700 -0.660 0.000 2.498 516 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 516 S CA 0.000 57.847 58.200 -0.588 0.000 1.107 516 S CB 0.000 63.037 63.200 -0.272 0.000 0.593 516 S HN 0.000 nan 8.310 nan 0.000 0.517