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 3js8_1_A DATA FIRST_RESID 3 DATA SEQUENCE SQPNNFPAEI PLYKQSFKNW AGDIKVDDVW TCAPRSADEV VKVANWAKDN DATA SEQUENCE GYKVRARGMM HNWSPLTLAA GVSCPAVVLL DTTRYLTAMS IDASGPVAKV DATA SEQUENCE TAQAGITMEA LLTGLEKAGL GVTAAPAPGD LTLGGVLAIN GHGTAIPAKG DATA SEQUENCE ERRLAGASYG SISNLVLSLT AVVYDKASGA YALRKFARND PQIAPLLAHV DATA SEQUENCE GRSLIVEATL QAAPNQRLRC QSWFNIPYGE MFAAAGSGGR TFASYLDSAG DATA SEQUENCE RVEAIWFPFT SNPWLKVWTV TPNKPLFSRQ TDKPFNYPFS DNLPDEVTDL DATA SEQUENCE ANKILSLGDG KLTPAFGKAQ FAAASAGLVA TASWDLWGWS KNLLLYVKPT DATA SEQUENCE TLRVTANGYA VLTRRENVQR VLNEFVTFYQ ARVQAYQQQG RYPMNGPVEI DATA SEQUENCE RVTGLDDPSE AALSGGVAPA LSAIRPRPDH PEWNVAVWLD ILTLPGTPYA DATA SEQUENCE NQFYREIEQW IEANFNGSYA AVRPEWSKGW GYTDQAAWAD SAMLQTTIPN DATA SEQUENCE AFRAGQPAAA NWDAAKAALA AYDPYRLFSS PLLDSLGL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.776 174.600 0.293 0.000 1.055 3 S CA 0.000 58.338 58.200 0.230 0.000 1.107 3 S CB 0.000 63.309 63.200 0.182 0.000 0.593 4 Q N 2.500 122.372 119.800 0.120 0.000 2.261 4 Q HA 0.496 4.834 4.340 -0.004 0.000 0.252 4 Q C -2.496 173.296 176.000 -0.347 0.000 0.915 4 Q CA -2.013 53.630 55.803 -0.267 0.000 0.915 4 Q CB 0.643 29.236 28.738 -0.241 0.000 1.204 4 Q HN 0.454 nan 8.270 nan 0.000 0.421 5 P HA 0.057 nan 4.420 nan 0.000 0.268 5 P C -1.206 176.021 177.300 -0.122 0.000 1.204 5 P CA -0.028 62.899 63.100 -0.288 0.000 0.768 5 P CB 0.546 31.869 31.700 -0.629 0.000 0.842 6 N N 2.573 121.350 118.700 0.128 0.000 2.473 6 N HA 0.156 4.893 4.740 -0.004 0.000 0.291 6 N C 0.153 175.833 175.510 0.283 0.000 1.083 6 N CA -0.348 52.779 53.050 0.129 0.000 0.951 6 N CB 0.230 38.779 38.487 0.103 0.000 1.164 6 N HN 0.364 nan 8.380 nan 0.000 0.480 7 N N -0.650 118.142 118.700 0.153 0.000 2.782 7 N HA -0.237 4.501 4.740 -0.004 0.000 0.251 7 N C -0.788 174.764 175.510 0.070 0.000 1.101 7 N CA 0.320 53.470 53.050 0.165 0.000 0.764 7 N CB -1.595 37.034 38.487 0.236 0.000 1.122 7 N HN 0.483 nan 8.380 nan 0.000 0.561 8 F N 1.695 121.408 119.950 -0.395 0.000 2.518 8 F HA 0.263 4.788 4.527 -0.004 0.000 0.359 8 F C -1.420 174.066 175.800 -0.523 0.000 1.118 8 F CA -1.862 55.539 58.000 -0.998 0.000 1.287 8 F CB 0.437 38.828 39.000 -1.015 0.000 1.132 8 F HN -0.107 nan 8.300 nan 0.000 0.587 9 P HA -0.057 nan 4.420 nan 0.000 0.255 9 P C -0.172 176.982 177.300 -0.243 0.000 1.161 9 P CA 0.732 63.520 63.100 -0.520 0.000 0.768 9 P CB 0.389 31.695 31.700 -0.657 0.000 0.746 10 A N 5.155 127.896 122.820 -0.131 0.000 1.972 10 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 10 A C 1.746 179.311 177.584 -0.032 0.000 1.169 10 A CA 1.479 53.483 52.037 -0.056 0.000 0.635 10 A CB -0.576 18.398 19.000 -0.044 0.000 0.810 10 A HN 0.623 nan 8.150 nan 0.000 0.446 11 E N 0.034 120.201 120.200 -0.055 0.000 2.489 11 E HA 0.061 4.408 4.350 -0.004 0.000 0.193 11 E C 0.016 176.606 176.600 -0.016 0.000 1.057 11 E CA 0.058 56.436 56.400 -0.036 0.000 0.866 11 E CB -0.249 29.419 29.700 -0.053 0.000 0.916 11 E HN 0.613 nan 8.360 nan 0.000 0.500 12 I N 3.070 123.639 120.570 -0.000 0.000 2.330 12 I HA 0.272 4.439 4.170 -0.004 0.000 0.286 12 I C -2.352 173.879 176.117 0.190 0.000 1.025 12 I CA -2.481 58.866 61.300 0.078 0.000 1.197 12 I CB 1.307 39.333 38.000 0.044 0.000 1.358 12 I HN -0.283 nan 8.210 nan 0.000 0.467 13 P HA 0.052 nan 4.420 nan 0.000 0.264 13 P C -0.848 176.544 177.300 0.154 0.000 1.193 13 P CA -0.073 63.134 63.100 0.178 0.000 0.763 13 P CB 0.584 32.414 31.700 0.216 0.000 0.810 14 L N 6.340 127.565 121.223 0.002 0.000 2.346 14 L HA 0.657 4.995 4.340 -0.004 0.000 0.276 14 L C -1.177 175.715 176.870 0.038 0.000 1.006 14 L CA -0.666 53.989 54.840 -0.309 0.000 0.817 14 L CB 0.829 42.369 42.059 -0.866 0.000 1.272 14 L HN 0.408 nan 8.230 nan 0.000 0.421 15 Y N 1.131 121.499 120.300 0.113 0.000 2.638 15 Y HA 0.629 5.176 4.550 -0.004 0.000 0.335 15 Y C -1.131 174.775 175.900 0.011 0.000 1.155 15 Y CA -1.442 56.741 58.100 0.139 0.000 1.046 15 Y CB 0.993 39.477 38.460 0.039 0.000 1.303 15 Y HN 0.414 nan 8.280 nan 0.000 0.460 16 K N 1.498 121.862 120.400 -0.060 0.000 2.174 16 K HA 0.438 4.756 4.320 -0.004 0.000 0.275 16 K C -1.060 175.521 176.600 -0.031 0.000 1.015 16 K CA -0.739 55.334 56.287 -0.356 0.000 0.933 16 K CB 1.510 33.672 32.500 -0.565 0.000 1.025 16 K HN 0.758 nan 8.250 nan 0.000 0.463 17 Q N 1.470 121.235 119.800 -0.059 0.000 2.320 17 Q HA 0.159 4.497 4.340 -0.004 0.000 0.272 17 Q C -1.184 174.818 176.000 0.004 0.000 1.023 17 Q CA -0.575 55.254 55.803 0.043 0.000 0.855 17 Q CB 1.839 30.690 28.738 0.188 0.000 1.367 17 Q HN 0.798 nan 8.270 nan 0.000 0.406 18 S N 2.330 118.031 115.700 0.002 0.000 2.593 18 S HA 0.496 4.964 4.470 -0.004 0.000 0.269 18 S C -0.472 174.171 174.600 0.072 0.000 1.334 18 S CA -0.495 57.715 58.200 0.018 0.000 1.015 18 S CB 0.612 63.806 63.200 -0.009 0.000 0.912 18 S HN 0.482 nan 8.310 nan 0.000 0.541 19 F N 1.189 121.116 119.950 -0.038 0.000 2.482 19 F HA 0.685 5.209 4.527 -0.004 0.000 0.331 19 F C -0.237 175.543 175.800 -0.033 0.000 1.115 19 F CA -0.711 57.272 58.000 -0.029 0.000 0.955 19 F CB 1.403 40.390 39.000 -0.023 0.000 1.136 19 F HN 0.785 nan 8.300 nan 0.000 0.452 20 K N 5.935 125.973 120.400 -0.603 0.000 2.581 20 K HA 0.257 4.574 4.320 -0.004 0.000 0.249 20 K C -1.276 174.999 176.600 -0.542 0.000 0.966 20 K CA -0.852 55.222 56.287 -0.355 0.000 0.811 20 K CB 0.862 33.241 32.500 -0.203 0.000 1.223 20 K HN 0.824 nan 8.250 nan 0.000 0.438 21 N N 2.641 121.124 118.700 -0.361 0.000 2.381 21 N HA -0.021 4.716 4.740 -0.004 0.000 0.254 21 N C 0.792 176.161 175.510 -0.235 0.000 1.264 21 N CA -0.402 52.468 53.050 -0.299 0.000 0.942 21 N CB 0.210 38.652 38.487 -0.075 0.000 1.190 21 N HN 0.806 nan 8.380 nan 0.000 0.495 22 W N 1.128 122.150 121.300 -0.464 0.000 2.338 22 W HA -0.043 4.615 4.660 -0.003 0.000 0.304 22 W C 2.075 178.423 176.519 -0.285 0.000 1.212 22 W CA 2.769 59.811 57.345 -0.505 0.000 1.264 22 W CB -0.626 28.290 29.460 -0.907 0.000 1.142 22 W HN 0.704 nan 8.180 nan 0.000 0.512 23 A N 0.016 122.692 122.820 -0.241 0.000 2.067 23 A HA 0.198 4.516 4.320 -0.004 0.000 0.219 23 A C 1.993 179.456 177.584 -0.202 0.000 1.158 23 A CA 1.810 53.710 52.037 -0.228 0.000 0.661 23 A CB -1.240 17.903 19.000 0.238 0.000 0.801 23 A HN 1.064 nan 8.150 nan 0.000 0.452 24 G N -0.216 108.486 108.800 -0.163 0.000 2.157 24 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.248 24 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.248 24 G C 0.274 175.166 174.900 -0.014 0.000 0.979 24 G CA 0.934 45.965 45.100 -0.114 0.000 0.650 24 G HN 0.816 nan 8.290 nan 0.000 0.529 25 D N -0.487 119.947 120.400 0.056 0.000 2.369 25 D HA 0.254 4.892 4.640 -0.004 0.000 0.211 25 D C 0.780 177.158 176.300 0.130 0.000 1.077 25 D CA -0.207 53.859 54.000 0.111 0.000 0.842 25 D CB 0.411 41.316 40.800 0.175 0.000 0.947 25 D HN 0.286 nan 8.370 nan 0.000 0.509 26 I N 1.251 121.896 120.570 0.125 0.000 2.390 26 I HA 0.334 4.501 4.170 -0.004 0.000 0.283 26 I C -0.438 175.779 176.117 0.166 0.000 1.016 26 I CA -0.658 60.739 61.300 0.163 0.000 1.151 26 I CB 1.058 39.196 38.000 0.231 0.000 1.293 26 I HN -0.154 nan 8.210 nan 0.000 0.458 27 K N 5.401 125.880 120.400 0.130 0.000 2.471 27 K HA 0.739 5.057 4.320 -0.004 0.000 0.252 27 K C -1.238 175.430 176.600 0.113 0.000 0.938 27 K CA -0.672 55.681 56.287 0.109 0.000 0.796 27 K CB 3.335 35.858 32.500 0.039 0.000 1.161 27 K HN 0.197 nan 8.250 nan 0.000 0.425 28 V N 2.396 122.400 119.914 0.149 0.000 2.638 28 V HA 0.249 4.367 4.120 -0.004 0.000 0.306 28 V C -0.666 175.461 176.094 0.056 0.000 1.052 28 V CA -0.978 61.374 62.300 0.086 0.000 0.885 28 V CB 2.058 33.922 31.823 0.067 0.000 0.999 28 V HN 0.721 nan 8.190 nan 0.000 0.424 29 D N 2.597 123.001 120.400 0.007 0.000 2.253 29 D HA 0.275 4.913 4.640 -0.004 0.000 0.249 29 D C -0.187 176.066 176.300 -0.079 0.000 1.049 29 D CA 0.034 54.017 54.000 -0.027 0.000 0.929 29 D CB 1.245 42.024 40.800 -0.035 0.000 1.176 29 D HN 0.671 nan 8.370 nan 0.000 0.437 30 D N 0.267 120.593 120.400 -0.122 0.000 2.697 30 D HA -0.146 4.492 4.640 -0.004 0.000 0.238 30 D C -0.518 175.564 176.300 -0.363 0.000 1.152 30 D CA 0.447 54.292 54.000 -0.258 0.000 0.666 30 D CB -1.098 39.533 40.800 -0.281 0.000 1.037 30 D HN 0.015 nan 8.370 nan 0.000 0.423 31 V N 0.239 120.016 119.914 -0.229 0.000 2.498 31 V HA 0.181 4.298 4.120 -0.004 0.000 0.279 31 V C 0.921 176.861 176.094 -0.257 0.000 1.048 31 V CA -0.685 61.506 62.300 -0.183 0.000 0.967 31 V CB 0.801 32.611 31.823 -0.022 0.000 0.988 31 V HN 0.170 nan 8.190 nan 0.000 0.473 32 W N 3.398 124.672 121.300 -0.044 0.000 2.308 32 W HA 0.396 5.053 4.660 -0.004 0.000 0.324 32 W C 0.566 176.933 176.519 -0.252 0.000 1.387 32 W CA 0.160 57.399 57.345 -0.176 0.000 1.250 32 W CB 0.441 29.787 29.460 -0.190 0.000 1.257 32 W HN 0.499 nan 8.180 nan 0.000 0.554 33 T N 3.127 117.549 114.554 -0.220 0.000 2.903 33 T HA 0.579 4.926 4.350 -0.004 0.000 0.299 33 T C -0.578 173.635 174.700 -0.812 0.000 1.093 33 T CA -0.789 61.070 62.100 -0.402 0.000 1.002 33 T CB 1.049 69.713 68.868 -0.340 0.000 1.127 33 T HN 0.571 nan 8.240 nan 0.000 0.488 34 C N -0.179 118.876 119.300 -0.407 0.000 3.236 34 C HA 0.998 5.456 4.460 -0.004 0.000 0.312 34 C C -0.652 174.385 174.990 0.078 0.000 1.374 34 C CA -1.174 57.715 59.018 -0.215 0.000 1.455 34 C CB 0.599 28.345 27.740 0.011 0.000 1.834 34 C HN 1.095 nan 8.230 nan 0.000 0.460 35 A N 1.740 124.711 122.820 0.252 0.000 2.709 35 A HA 0.758 5.076 4.320 -0.004 0.000 0.332 35 A C -2.849 174.928 177.584 0.321 0.000 1.241 35 A CA -1.087 51.124 52.037 0.290 0.000 0.782 35 A CB -0.340 18.858 19.000 0.330 0.000 1.109 35 A HN 0.753 nan 8.150 nan 0.000 0.472 36 P HA 0.076 nan 4.420 nan 0.000 0.262 36 P C 0.662 178.054 177.300 0.152 0.000 1.182 36 P CA 0.177 63.360 63.100 0.137 0.000 0.761 36 P CB 0.543 32.300 31.700 0.095 0.000 0.795 37 R N 1.113 121.584 120.500 -0.050 0.000 2.240 37 R HA 0.086 4.424 4.340 -0.004 0.000 0.203 37 R C 0.680 176.926 176.300 -0.090 0.000 1.011 37 R CA 0.682 56.612 56.100 -0.283 0.000 1.007 37 R CB 0.065 30.068 30.300 -0.495 0.000 0.911 37 R HN 0.647 nan 8.270 nan 0.000 0.468 38 S N -2.773 112.909 115.700 -0.031 0.000 2.625 38 S HA 0.497 4.965 4.470 -0.004 0.000 0.271 38 S C 0.379 174.983 174.600 0.005 0.000 1.161 38 S CA -0.493 57.699 58.200 -0.012 0.000 0.820 38 S CB 1.560 64.737 63.200 -0.038 0.000 1.137 38 S HN -0.035 nan 8.310 nan 0.000 0.470 39 A N 0.701 123.525 122.820 0.007 0.000 1.933 39 A HA -0.056 4.262 4.320 -0.004 0.000 0.218 39 A C 1.692 179.279 177.584 0.005 0.000 1.175 39 A CA 2.258 54.301 52.037 0.010 0.000 0.628 39 A CB -1.338 17.667 19.000 0.008 0.000 0.814 39 A HN 0.933 nan 8.150 nan 0.000 0.444 40 D N -0.274 120.122 120.400 -0.007 0.000 2.144 40 D HA -0.150 4.488 4.640 -0.004 0.000 0.199 40 D C 1.889 178.177 176.300 -0.020 0.000 0.984 40 D CA 1.541 55.533 54.000 -0.013 0.000 0.834 40 D CB -0.200 40.585 40.800 -0.024 0.000 0.955 40 D HN 0.619 nan 8.370 nan 0.000 0.465 41 E N -0.480 119.704 120.200 -0.027 0.000 2.150 41 E HA -0.111 4.237 4.350 -0.004 0.000 0.193 41 E C 2.298 178.885 176.600 -0.021 0.000 0.985 41 E CA 0.608 56.984 56.400 -0.040 0.000 0.814 41 E CB 0.177 29.854 29.700 -0.039 0.000 0.752 41 E HN 0.200 nan 8.360 nan 0.000 0.466 42 V N 1.000 120.919 119.914 0.009 0.000 2.295 42 V HA -0.237 3.881 4.120 -0.004 0.000 0.246 42 V C 2.361 178.477 176.094 0.037 0.000 1.049 42 V CA 1.365 63.684 62.300 0.031 0.000 1.024 42 V CB -0.376 31.468 31.823 0.035 0.000 0.648 42 V HN 0.130 nan 8.190 nan 0.000 0.447 43 V N -0.368 119.568 119.914 0.036 0.000 2.427 43 V HA -0.262 3.856 4.120 -0.004 0.000 0.248 43 V C 2.422 178.537 176.094 0.035 0.000 1.051 43 V CA 1.939 64.276 62.300 0.061 0.000 1.048 43 V CB -0.717 31.142 31.823 0.059 0.000 0.666 43 V HN 0.542 nan 8.190 nan 0.000 0.456 44 K N -0.199 120.193 120.400 -0.013 0.000 2.063 44 K HA -0.158 4.159 4.320 -0.004 0.000 0.208 44 K C 2.056 178.613 176.600 -0.073 0.000 1.048 44 K CA 1.555 57.809 56.287 -0.055 0.000 0.928 44 K CB -0.447 31.983 32.500 -0.117 0.000 0.713 44 K HN 0.338 nan 8.250 nan 0.000 0.442 45 V N 1.283 121.140 119.914 -0.094 0.000 2.343 45 V HA -0.254 3.863 4.120 -0.004 0.000 0.247 45 V C 2.336 178.494 176.094 0.107 0.000 1.051 45 V CA 2.006 64.267 62.300 -0.065 0.000 1.036 45 V CB -0.688 31.132 31.823 -0.005 0.000 0.654 45 V HN 0.372 nan 8.190 nan 0.000 0.451 46 A N 0.297 123.143 122.820 0.044 0.000 1.902 46 A HA -0.215 4.103 4.320 -0.004 0.000 0.217 46 A C 2.061 179.591 177.584 -0.090 0.000 1.181 46 A CA 1.956 53.947 52.037 -0.077 0.000 0.623 46 A CB -0.587 18.327 19.000 -0.144 0.000 0.818 46 A HN 0.581 nan 8.150 nan 0.000 0.443 47 N N -1.802 116.919 118.700 0.034 0.000 2.396 47 N HA -0.128 4.610 4.740 -0.004 0.000 0.180 47 N C 1.400 176.917 175.510 0.012 0.000 1.028 47 N CA 1.224 54.310 53.050 0.060 0.000 0.893 47 N CB -0.357 38.185 38.487 0.091 0.000 0.967 47 N HN 0.836 nan 8.380 nan 0.000 0.440 48 W N 2.062 123.273 121.300 -0.147 0.000 2.409 48 W HA 0.074 4.731 4.660 -0.005 0.000 0.299 48 W C 2.220 178.671 176.519 -0.113 0.000 1.203 48 W CA 1.600 58.851 57.345 -0.157 0.000 1.298 48 W CB -0.324 28.980 29.460 -0.260 0.000 1.127 48 W HN -0.004 nan 8.180 nan 0.000 0.528 49 A N 1.760 124.505 122.820 -0.125 0.000 1.940 49 A HA -0.267 4.051 4.320 -0.004 0.000 0.219 49 A C 2.020 179.357 177.584 -0.411 0.000 1.176 49 A CA 2.373 54.192 52.037 -0.364 0.000 0.631 49 A CB -1.057 17.960 19.000 0.030 0.000 0.814 49 A HN 0.559 nan 8.150 nan 0.000 0.446 50 K N -0.979 119.195 120.400 -0.376 0.000 2.211 50 K HA -0.118 4.199 4.320 -0.004 0.000 0.203 50 K C 0.311 176.624 176.600 -0.480 0.000 1.050 50 K CA 1.594 57.581 56.287 -0.500 0.000 0.945 50 K CB -0.193 31.822 32.500 -0.808 0.000 0.732 50 K HN 0.236 nan 8.250 nan 0.000 0.451 51 D N 0.362 120.499 120.400 -0.438 0.000 2.339 51 D HA 0.015 4.653 4.640 -0.004 0.000 0.217 51 D C 0.253 176.343 176.300 -0.349 0.000 1.050 51 D CA 0.444 54.244 54.000 -0.334 0.000 0.856 51 D CB 0.340 40.975 40.800 -0.275 0.000 0.922 51 D HN 0.360 nan 8.370 nan 0.000 0.518 52 N N -0.883 117.524 118.700 -0.490 0.000 2.159 52 N HA 0.217 4.955 4.740 -0.004 0.000 0.217 52 N C 0.791 176.174 175.510 -0.211 0.000 1.223 52 N CA 0.325 53.118 53.050 -0.427 0.000 0.896 52 N CB 1.598 39.539 38.487 -0.911 0.000 1.064 52 N HN 0.011 nan 8.380 nan 0.000 0.518 53 G N 0.446 109.120 108.800 -0.211 0.000 2.182 53 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.248 53 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.248 53 G C -0.754 174.006 174.900 -0.233 0.000 1.042 53 G CA -0.009 44.986 45.100 -0.175 0.000 0.775 53 G HN 0.288 nan 8.290 nan 0.000 0.501 54 Y N 0.123 120.294 120.300 -0.214 0.000 2.387 54 Y HA 0.609 5.157 4.550 -0.004 0.000 0.336 54 Y C 0.877 176.739 175.900 -0.062 0.000 1.067 54 Y CA -0.935 57.118 58.100 -0.078 0.000 1.114 54 Y CB 1.182 39.659 38.460 0.028 0.000 1.208 54 Y HN -0.054 nan 8.280 nan 0.000 0.458 55 K N 1.446 121.900 120.400 0.090 0.000 2.138 55 K HA 0.509 4.827 4.320 -0.004 0.000 0.251 55 K C -0.997 175.690 176.600 0.146 0.000 1.015 55 K CA -0.526 55.792 56.287 0.052 0.000 0.917 55 K CB 1.179 33.700 32.500 0.035 0.000 1.021 55 K HN 0.379 nan 8.250 nan 0.000 0.485 56 V N 3.345 123.336 119.914 0.129 0.000 2.483 56 V HA 0.396 4.514 4.120 -0.004 0.000 0.297 56 V C -0.468 175.776 176.094 0.251 0.000 1.027 56 V CA -0.906 61.521 62.300 0.211 0.000 0.855 56 V CB 1.617 33.577 31.823 0.229 0.000 0.995 56 V HN 0.583 nan 8.190 nan 0.000 0.424 57 R N 3.075 123.671 120.500 0.161 0.000 2.744 57 R HA 0.794 5.132 4.340 -0.004 0.000 0.279 57 R C -0.336 176.013 176.300 0.081 0.000 0.977 57 R CA -0.739 55.425 56.100 0.107 0.000 0.906 57 R CB 2.038 32.367 30.300 0.048 0.000 1.197 57 R HN 0.719 nan 8.270 nan 0.000 0.463 58 A N 2.235 125.085 122.820 0.049 0.000 2.401 58 A HA 0.310 4.628 4.320 -0.004 0.000 0.259 58 A C 0.098 177.735 177.584 0.089 0.000 1.103 58 A CA -0.271 51.800 52.037 0.056 0.000 0.789 58 A CB 0.314 19.330 19.000 0.028 0.000 1.035 58 A HN 0.616 nan 8.150 nan 0.000 0.491 59 R N 2.712 123.276 120.500 0.106 0.000 2.247 59 R HA 0.427 4.765 4.340 -0.004 0.000 0.329 59 R C 0.634 176.995 176.300 0.103 0.000 1.014 59 R CA 0.235 56.425 56.100 0.150 0.000 0.907 59 R CB 0.457 30.853 30.300 0.160 0.000 1.146 59 R HN 0.888 nan 8.270 nan 0.000 0.499 60 G N 2.307 111.164 108.800 0.095 0.000 3.137 60 G HA2 0.047 4.005 3.960 -0.004 0.000 0.163 60 G HA3 0.047 4.005 3.960 -0.004 0.000 0.163 60 G C 0.712 175.631 174.900 0.033 0.000 1.602 60 G CA -0.389 44.744 45.100 0.054 0.000 1.067 60 G HN 0.461 nan 8.290 nan 0.000 0.568 61 M N 0.295 119.907 119.600 0.021 0.000 2.618 61 M HA 0.268 4.746 4.480 -0.004 0.000 0.240 61 M C 1.016 177.288 176.300 -0.047 0.000 1.123 61 M CA 0.297 55.599 55.300 0.004 0.000 1.060 61 M CB -0.976 31.651 32.600 0.045 0.000 1.535 61 M HN 0.544 nan 8.290 nan 0.000 0.507 62 M N -1.356 118.213 119.600 -0.051 0.000 2.751 62 M HA -0.287 4.191 4.480 -0.004 0.000 0.199 62 M C 0.717 176.917 176.300 -0.167 0.000 0.550 62 M CA 0.546 55.743 55.300 -0.170 0.000 0.640 62 M CB -2.249 30.039 32.600 -0.521 0.000 2.351 62 M HN 0.335 nan 8.290 nan 0.000 0.613 63 H N 0.363 119.346 119.070 -0.144 0.000 2.529 63 H HA 0.175 4.729 4.556 -0.004 0.000 0.277 63 H C 1.053 176.166 175.328 -0.358 0.000 0.999 63 H CA 0.677 56.576 56.048 -0.248 0.000 1.256 63 H CB 0.291 29.852 29.762 -0.335 0.000 1.402 63 H HN 0.535 nan 8.280 nan 0.000 0.566 64 N N 0.325 118.988 118.700 -0.061 0.000 2.492 64 N HA -0.136 4.602 4.740 -0.004 0.000 0.262 64 N C 0.841 176.357 175.510 0.009 0.000 1.202 64 N CA -0.106 52.946 53.050 0.004 0.000 0.926 64 N CB 0.598 39.147 38.487 0.103 0.000 1.078 64 N HN 0.331 nan 8.380 nan 0.000 0.454 65 W N 1.096 122.508 121.300 0.187 0.000 2.441 65 W HA -0.077 4.580 4.660 -0.004 0.000 0.302 65 W C 1.267 177.757 176.519 -0.049 0.000 1.191 65 W CA 0.146 57.616 57.345 0.207 0.000 1.327 65 W CB -0.753 28.915 29.460 0.347 0.000 1.128 65 W HN 0.466 nan 8.180 nan 0.000 0.522 66 S N 2.322 118.042 115.700 0.032 0.000 2.572 66 S HA 0.117 4.584 4.470 -0.004 0.000 0.279 66 S C -1.864 172.370 174.600 -0.610 0.000 1.341 66 S CA -1.140 56.527 58.200 -0.889 0.000 1.043 66 S CB 1.133 63.949 63.200 -0.640 0.000 0.887 66 S HN -0.064 nan 8.310 nan 0.000 0.516 67 P HA 0.213 nan 4.420 nan 0.000 0.226 67 P C 0.228 177.380 177.300 -0.246 0.000 1.783 67 P CA -0.199 62.674 63.100 -0.378 0.000 0.980 67 P CB -0.313 31.192 31.700 -0.324 0.000 1.967 68 L N -0.292 120.830 121.223 -0.167 0.000 2.418 68 L HA -0.014 4.323 4.340 -0.004 0.000 0.218 68 L C 2.030 178.854 176.870 -0.077 0.000 1.125 68 L CA 1.030 55.816 54.840 -0.089 0.000 0.835 68 L CB -0.661 41.377 42.059 -0.034 0.000 0.953 68 L HN 0.123 nan 8.230 nan 0.000 0.454 69 T N 0.310 114.793 114.554 -0.118 0.000 2.818 69 T HA 0.214 4.562 4.350 -0.004 0.000 0.246 69 T C 0.248 174.802 174.700 -0.243 0.000 1.036 69 T CA 0.683 62.677 62.100 -0.177 0.000 1.160 69 T CB 0.193 68.889 68.868 -0.287 0.000 0.869 69 T HN 0.069 nan 8.240 nan 0.000 0.419 70 L N -1.763 119.248 121.223 -0.353 0.000 2.600 70 L HA 0.929 5.266 4.340 -0.004 0.000 0.257 70 L C -1.069 175.672 176.870 -0.214 0.000 1.048 70 L CA -1.872 52.806 54.840 -0.270 0.000 0.869 70 L CB 0.947 42.809 42.059 -0.329 0.000 1.482 70 L HN 0.018 nan 8.230 nan 0.000 0.408 71 A N 0.328 123.073 122.820 -0.126 0.000 2.293 71 A HA 0.912 5.229 4.320 -0.004 0.000 0.302 71 A C 0.336 177.899 177.584 -0.034 0.000 1.119 71 A CA -0.095 51.901 52.037 -0.069 0.000 0.823 71 A CB 0.541 19.522 19.000 -0.032 0.000 1.097 71 A HN 1.435 nan 8.150 nan 0.000 0.491 72 A N 0.155 122.983 122.820 0.013 0.000 2.386 72 A HA 0.517 4.835 4.320 -0.004 0.000 0.248 72 A C 1.434 179.041 177.584 0.039 0.000 1.082 72 A CA 0.525 52.590 52.037 0.048 0.000 0.789 72 A CB -0.549 18.500 19.000 0.083 0.000 1.025 72 A HN 2.743 nan 8.150 nan 0.000 0.490 73 G N -0.338 108.486 108.800 0.040 0.000 2.153 73 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.252 73 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.252 73 G C 0.016 174.928 174.900 0.020 0.000 0.994 73 G CA 0.256 45.375 45.100 0.032 0.000 0.698 73 G HN 1.489 nan 8.290 nan 0.000 0.521 74 V N 2.140 122.061 119.914 0.011 0.000 2.250 74 V HA 0.367 4.485 4.120 -0.004 0.000 0.268 74 V C 1.821 177.915 176.094 0.001 0.000 1.043 74 V CA 0.408 62.710 62.300 0.003 0.000 0.814 74 V CB 0.467 32.284 31.823 -0.010 0.000 1.072 74 V HN 0.916 nan 8.190 nan 0.000 0.451 75 S N 2.090 117.793 115.700 0.005 0.000 2.490 75 S HA -0.344 4.124 4.470 -0.004 0.000 0.291 75 S C 1.001 175.596 174.600 -0.008 0.000 1.182 75 S CA 2.019 60.220 58.200 0.002 0.000 1.215 75 S CB -0.465 62.739 63.200 0.007 0.000 1.176 75 S HN 1.057 nan 8.310 nan 0.000 0.440 76 C N 3.364 122.666 119.300 0.004 0.000 3.280 76 C HA 0.490 4.948 4.460 -0.004 0.000 0.334 76 C C -2.593 172.431 174.990 0.056 0.000 0.977 76 C CA -1.806 57.217 59.018 0.008 0.000 1.264 76 C CB -0.171 27.574 27.740 0.008 0.000 1.688 76 C HN 0.636 nan 8.230 nan 0.000 0.592 77 P HA 0.223 nan 4.420 nan 0.000 0.269 77 P C 0.018 177.360 177.300 0.070 0.000 1.217 77 P CA 0.249 63.368 63.100 0.031 0.000 0.783 77 P CB 0.857 32.557 31.700 0.001 0.000 0.898 78 A N 2.179 124.963 122.820 -0.060 0.000 3.091 78 A HA 0.452 4.769 4.320 -0.004 0.000 0.264 78 A C -0.056 177.464 177.584 -0.106 0.000 1.673 78 A CA -0.251 51.597 52.037 -0.316 0.000 1.362 78 A CB -0.913 17.824 19.000 -0.439 0.000 1.137 78 A HN 0.340 nan 8.150 nan 0.000 0.617 79 V N 0.637 120.704 119.914 0.255 0.000 2.888 79 V HA 0.474 4.592 4.120 -0.004 0.000 0.309 79 V C -0.619 175.741 176.094 0.444 0.000 1.114 79 V CA -0.701 61.782 62.300 0.304 0.000 0.940 79 V CB 1.999 33.891 31.823 0.115 0.000 1.021 79 V HN 0.386 nan 8.190 nan 0.000 0.426 80 V N 5.839 125.977 119.914 0.373 0.000 2.495 80 V HA 0.644 4.761 4.120 -0.004 0.000 0.298 80 V C -0.823 175.369 176.094 0.163 0.000 1.031 80 V CA -0.363 62.087 62.300 0.249 0.000 0.871 80 V CB 1.627 33.586 31.823 0.227 0.000 0.988 80 V HN 0.737 nan 8.190 nan 0.000 0.432 81 L N 6.669 127.950 121.223 0.096 0.000 2.309 81 L HA 0.518 4.856 4.340 -0.004 0.000 0.282 81 L C -1.089 175.821 176.870 0.066 0.000 1.036 81 L CA -0.872 54.017 54.840 0.082 0.000 0.806 81 L CB 1.733 43.841 42.059 0.081 0.000 1.220 81 L HN 0.456 nan 8.230 nan 0.000 0.429 82 L N 3.020 124.296 121.223 0.088 0.000 2.277 82 L HA 0.261 4.599 4.340 -0.004 0.000 0.284 82 L C -0.012 176.912 176.870 0.091 0.000 1.028 82 L CA -0.212 54.681 54.840 0.089 0.000 0.835 82 L CB 0.664 42.779 42.059 0.094 0.000 1.215 82 L HN 0.384 nan 8.230 nan 0.000 0.425 83 D N 1.596 122.056 120.400 0.099 0.000 2.359 83 D HA 0.027 4.665 4.640 -0.004 0.000 0.250 83 D C 1.213 177.567 176.300 0.090 0.000 1.264 83 D CA 0.097 54.156 54.000 0.098 0.000 0.911 83 D CB 0.961 41.835 40.800 0.124 0.000 1.056 83 D HN 0.647 nan 8.370 nan 0.000 0.499 84 T N -0.660 113.936 114.554 0.070 0.000 3.113 84 T HA -0.101 4.247 4.350 -0.004 0.000 0.256 84 T C 1.647 176.370 174.700 0.038 0.000 1.131 84 T CA 0.879 63.017 62.100 0.065 0.000 1.074 84 T CB -0.267 68.631 68.868 0.050 0.000 0.944 84 T HN 0.366 nan 8.240 nan 0.000 0.516 85 T N -0.669 113.894 114.554 0.014 0.000 3.067 85 T HA 0.126 4.473 4.350 -0.004 0.000 0.261 85 T C 1.941 176.599 174.700 -0.071 0.000 1.110 85 T CA 0.216 62.305 62.100 -0.018 0.000 1.113 85 T CB -0.197 68.660 68.868 -0.019 0.000 0.917 85 T HN 0.413 nan 8.240 nan 0.000 0.499 86 R N -0.729 119.693 120.500 -0.130 0.000 2.062 86 R HA 0.082 4.419 4.340 -0.004 0.000 0.226 86 R C 1.306 177.334 176.300 -0.452 0.000 1.125 86 R CA 1.154 57.036 56.100 -0.363 0.000 0.966 86 R CB 0.021 29.982 30.300 -0.565 0.000 0.861 86 R HN 0.508 nan 8.270 nan 0.000 0.433 87 Y N -0.857 119.458 120.300 0.025 0.000 2.467 87 Y HA 0.281 4.829 4.550 -0.005 0.000 0.259 87 Y C 0.301 176.209 175.900 0.013 0.000 1.084 87 Y CA -0.303 57.807 58.100 0.018 0.000 1.275 87 Y CB 0.666 39.139 38.460 0.021 0.000 1.208 87 Y HN -0.130 nan 8.280 nan 0.000 0.511 88 L N 2.113 123.427 121.223 0.152 0.000 2.423 88 L HA 0.230 4.567 4.340 -0.004 0.000 0.249 88 L C 0.515 177.417 176.870 0.053 0.000 1.276 88 L CA 0.304 55.200 54.840 0.094 0.000 1.199 88 L CB -0.567 41.539 42.059 0.078 0.000 1.407 88 L HN 0.239 nan 8.230 nan 0.000 0.410 89 T N -3.886 110.698 114.554 0.049 0.000 3.087 89 T HA 0.329 4.677 4.350 -0.004 0.000 0.283 89 T C 0.646 175.357 174.700 0.018 0.000 0.956 89 T CA -0.035 62.080 62.100 0.024 0.000 0.894 89 T CB 0.602 69.478 68.868 0.013 0.000 1.160 89 T HN 0.281 nan 8.240 nan 0.000 0.532 90 A N 2.723 125.558 122.820 0.024 0.000 2.386 90 A HA 0.767 5.085 4.320 -0.004 0.000 0.248 90 A C 0.187 177.774 177.584 0.005 0.000 1.082 90 A CA -0.604 51.442 52.037 0.015 0.000 0.789 90 A CB -0.031 18.979 19.000 0.017 0.000 1.025 90 A HN 0.823 nan 8.150 nan 0.000 0.490 91 M N 0.625 120.224 119.600 -0.002 0.000 2.575 91 M HA 0.755 5.233 4.480 -0.004 0.000 0.284 91 M C -0.680 175.613 176.300 -0.012 0.000 1.253 91 M CA -0.457 54.838 55.300 -0.009 0.000 0.861 91 M CB 2.377 34.968 32.600 -0.015 0.000 1.733 91 M HN 0.888 nan 8.290 nan 0.000 0.462 92 S N 1.044 116.736 115.700 -0.015 0.000 2.579 92 S HA 0.876 5.344 4.470 -0.004 0.000 0.272 92 S C -1.290 173.297 174.600 -0.022 0.000 1.141 92 S CA -0.742 57.447 58.200 -0.017 0.000 0.843 92 S CB 1.830 65.022 63.200 -0.013 0.000 1.122 92 S HN 0.682 nan 8.310 nan 0.000 0.468 93 I N 1.757 122.311 120.570 -0.025 0.000 2.509 93 I HA 0.507 4.675 4.170 -0.004 0.000 0.293 93 I C -1.106 174.996 176.117 -0.025 0.000 1.020 93 I CA -0.145 61.137 61.300 -0.029 0.000 1.088 93 I CB 1.994 39.971 38.000 -0.039 0.000 1.267 93 I HN 0.779 nan 8.210 nan 0.000 0.430 94 D N 4.996 125.383 120.400 -0.023 0.000 2.453 94 D HA 0.583 5.220 4.640 -0.004 0.000 0.238 94 D C -0.154 176.134 176.300 -0.021 0.000 1.088 94 D CA -0.407 53.581 54.000 -0.019 0.000 0.854 94 D CB 1.706 42.497 40.800 -0.015 0.000 1.076 94 D HN 0.604 nan 8.370 nan 0.000 0.533 95 A N 2.770 125.577 122.820 -0.022 0.000 2.545 95 A HA 0.159 4.477 4.320 -0.004 0.000 0.277 95 A C 1.350 178.924 177.584 -0.017 0.000 1.301 95 A CA 0.017 52.041 52.037 -0.022 0.000 0.935 95 A CB -0.253 18.730 19.000 -0.028 0.000 1.093 95 A HN 0.444 nan 8.150 nan 0.000 0.519 96 S N -1.181 114.511 115.700 -0.014 0.000 2.603 96 S HA 0.360 4.828 4.470 -0.004 0.000 0.220 96 S C 0.907 175.503 174.600 -0.008 0.000 0.967 96 S CA 0.355 58.549 58.200 -0.010 0.000 0.920 96 S CB -0.054 63.141 63.200 -0.009 0.000 0.773 96 S HN 0.677 nan 8.310 nan 0.000 0.529 97 G N 1.510 110.305 108.800 -0.008 0.000 3.013 97 G HA2 0.576 4.534 3.960 -0.004 0.000 0.278 97 G HA3 0.576 4.534 3.960 -0.004 0.000 0.278 97 G C -1.882 173.015 174.900 -0.005 0.000 1.353 97 G CA -1.436 43.661 45.100 -0.005 0.000 1.043 97 G HN 0.110 nan 8.290 nan 0.000 0.523 98 P HA 0.019 nan 4.420 nan 0.000 0.225 98 P C 0.049 177.346 177.300 -0.004 0.000 1.148 98 P CA 0.711 63.810 63.100 -0.002 0.000 0.779 98 P CB 0.418 32.119 31.700 0.002 0.000 0.780 99 V N 0.208 120.118 119.914 -0.007 0.000 2.638 99 V HA 0.546 4.663 4.120 -0.004 0.000 0.306 99 V C 0.170 176.255 176.094 -0.015 0.000 1.052 99 V CA -1.281 61.013 62.300 -0.011 0.000 0.885 99 V CB 1.693 33.511 31.823 -0.009 0.000 0.999 99 V HN 0.120 nan 8.190 nan 0.000 0.424 100 A N 5.015 127.823 122.820 -0.021 0.000 2.425 100 A HA 0.637 4.955 4.320 -0.004 0.000 0.242 100 A C -0.011 177.558 177.584 -0.024 0.000 1.077 100 A CA -0.038 51.984 52.037 -0.025 0.000 0.781 100 A CB 0.316 19.295 19.000 -0.035 0.000 1.020 100 A HN 0.812 nan 8.150 nan 0.000 0.494 101 K N 0.498 120.884 120.400 -0.023 0.000 2.427 101 K HA 0.554 4.871 4.320 -0.004 0.000 0.252 101 K C -1.586 175.001 176.600 -0.022 0.000 0.931 101 K CA -0.617 55.659 56.287 -0.019 0.000 0.793 101 K CB 2.468 34.961 32.500 -0.012 0.000 1.211 101 K HN 0.453 nan 8.250 nan 0.000 0.426 102 V N 2.421 122.321 119.914 -0.022 0.000 2.448 102 V HA 0.438 4.555 4.120 -0.004 0.000 0.295 102 V C -1.060 175.024 176.094 -0.016 0.000 1.025 102 V CA -0.074 62.212 62.300 -0.024 0.000 0.859 102 V CB 1.801 33.605 31.823 -0.032 0.000 0.988 102 V HN 0.772 nan 8.190 nan 0.000 0.431 103 T N 6.705 121.251 114.554 -0.013 0.000 2.771 103 T HA 0.813 5.161 4.350 -0.004 0.000 0.281 103 T C -0.250 174.446 174.700 -0.007 0.000 0.982 103 T CA 0.053 62.149 62.100 -0.007 0.000 0.978 103 T CB 1.312 70.177 68.868 -0.005 0.000 0.930 103 T HN 1.195 nan 8.240 nan 0.000 0.447 104 A N 3.396 126.214 122.820 -0.004 0.000 2.486 104 A HA 0.603 4.921 4.320 -0.004 0.000 0.300 104 A C -0.412 177.174 177.584 0.004 0.000 1.048 104 A CA -0.911 51.124 52.037 -0.002 0.000 0.696 104 A CB 1.234 20.229 19.000 -0.008 0.000 1.278 104 A HN 0.746 nan 8.150 nan 0.000 0.405 105 Q N 0.648 120.454 119.800 0.009 0.000 2.421 105 Q HA 0.331 4.668 4.340 -0.004 0.000 0.255 105 Q C 1.210 177.218 176.000 0.014 0.000 1.013 105 Q CA 0.342 56.154 55.803 0.016 0.000 0.895 105 Q CB 0.996 29.749 28.738 0.025 0.000 1.271 105 Q HN 0.931 nan 8.270 nan 0.000 0.460 106 A N 2.000 124.829 122.820 0.017 0.000 2.209 106 A HA 0.005 4.322 4.320 -0.004 0.000 0.212 106 A C 1.565 179.159 177.584 0.015 0.000 1.158 106 A CA 1.156 53.202 52.037 0.015 0.000 0.742 106 A CB -0.236 18.773 19.000 0.016 0.000 0.790 106 A HN 0.877 nan 8.150 nan 0.000 0.472 107 G N -0.868 107.944 108.800 0.020 0.000 3.042 107 G HA2 0.305 4.262 3.960 -0.004 0.000 0.212 107 G HA3 0.305 4.262 3.960 -0.004 0.000 0.212 107 G C 0.471 175.374 174.900 0.005 0.000 1.166 107 G CA -0.145 44.965 45.100 0.017 0.000 0.767 107 G HN 0.389 nan 8.290 nan 0.000 0.546 108 I N 2.668 123.240 120.570 0.003 0.000 2.813 108 I HA 0.231 4.399 4.170 -0.004 0.000 0.287 108 I C 1.160 177.270 176.117 -0.011 0.000 1.196 108 I CA -0.322 60.975 61.300 -0.005 0.000 1.421 108 I CB 0.980 38.976 38.000 -0.006 0.000 1.365 108 I HN 0.101 nan 8.210 nan 0.000 0.591 109 T N 4.954 119.500 114.554 -0.013 0.000 2.899 109 T HA 0.196 4.544 4.350 -0.004 0.000 0.284 109 T C 1.205 175.892 174.700 -0.023 0.000 1.004 109 T CA -0.729 61.361 62.100 -0.017 0.000 1.043 109 T CB 0.895 69.758 68.868 -0.009 0.000 1.013 109 T HN 0.538 nan 8.240 nan 0.000 0.518 110 M N 0.457 120.037 119.600 -0.034 0.000 2.159 110 M HA -0.035 4.443 4.480 -0.004 0.000 0.263 110 M C 2.249 178.530 176.300 -0.032 0.000 1.063 110 M CA 1.565 56.839 55.300 -0.044 0.000 1.110 110 M CB -1.484 31.075 32.600 -0.067 0.000 1.374 110 M HN 0.973 nan 8.290 nan 0.000 0.411 111 E N 0.116 120.314 120.200 -0.003 0.000 2.077 111 E HA -0.154 4.193 4.350 -0.004 0.000 0.193 111 E C 1.935 178.531 176.600 -0.007 0.000 0.989 111 E CA 1.397 57.804 56.400 0.011 0.000 0.800 111 E CB 0.112 29.865 29.700 0.089 0.000 0.746 111 E HN 0.442 nan 8.360 nan 0.000 0.452 112 A N 0.829 123.645 122.820 -0.006 0.000 1.929 112 A HA -0.117 4.200 4.320 -0.004 0.000 0.216 112 A C 2.093 179.661 177.584 -0.027 0.000 1.176 112 A CA 1.053 53.082 52.037 -0.014 0.000 0.628 112 A CB -0.527 18.467 19.000 -0.010 0.000 0.816 112 A HN 0.379 nan 8.150 nan 0.000 0.444 113 L N -0.133 121.072 121.223 -0.030 0.000 2.017 113 L HA -0.071 4.266 4.340 -0.004 0.000 0.208 113 L C 2.178 179.017 176.870 -0.051 0.000 1.073 113 L CA 1.740 56.557 54.840 -0.038 0.000 0.745 113 L CB -0.409 41.628 42.059 -0.038 0.000 0.894 113 L HN 0.380 nan 8.230 nan 0.000 0.432 114 L N -1.256 119.934 121.223 -0.056 0.000 2.217 114 L HA -0.132 4.206 4.340 -0.004 0.000 0.211 114 L C 2.238 179.062 176.870 -0.078 0.000 1.107 114 L CA 1.264 56.061 54.840 -0.071 0.000 0.783 114 L CB -0.983 41.030 42.059 -0.076 0.000 0.919 114 L HN 0.300 nan 8.230 nan 0.000 0.442 115 T N -0.291 114.225 114.554 -0.064 0.000 2.812 115 T HA -0.070 4.278 4.350 -0.004 0.000 0.264 115 T C 1.906 176.560 174.700 -0.077 0.000 1.042 115 T CA 1.233 63.293 62.100 -0.066 0.000 1.140 115 T CB -0.340 68.503 68.868 -0.041 0.000 0.870 115 T HN 0.524 nan 8.240 nan 0.000 0.445 116 G N 1.493 110.255 108.800 -0.064 0.000 2.418 116 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.217 116 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.217 116 G C 1.493 176.342 174.900 -0.085 0.000 1.158 116 G CA 0.480 45.542 45.100 -0.064 0.000 0.771 116 G HN 0.425 nan 8.290 nan 0.000 0.545 117 L N 0.068 121.237 121.223 -0.090 0.000 2.046 117 L HA -0.059 4.279 4.340 -0.004 0.000 0.208 117 L C 2.769 179.544 176.870 -0.158 0.000 1.077 117 L CA 1.541 56.316 54.840 -0.108 0.000 0.747 117 L CB -0.405 41.595 42.059 -0.098 0.000 0.896 117 L HN 0.359 nan 8.230 nan 0.000 0.432 118 E N 0.788 120.879 120.200 -0.181 0.000 2.118 118 E HA -0.298 4.050 4.350 -0.004 0.000 0.195 118 E C 2.201 178.616 176.600 -0.308 0.000 0.992 118 E CA 1.307 57.532 56.400 -0.291 0.000 0.804 118 E CB 0.038 29.584 29.700 -0.257 0.000 0.741 118 E HN 0.290 nan 8.360 nan 0.000 0.458 119 K N -0.214 120.066 120.400 -0.199 0.000 2.283 119 K HA -0.073 4.244 4.320 -0.004 0.000 0.202 119 K C 1.357 177.863 176.600 -0.156 0.000 1.048 119 K CA 1.014 57.202 56.287 -0.164 0.000 0.948 119 K CB 0.007 32.445 32.500 -0.104 0.000 0.742 119 K HN 0.139 nan 8.250 nan 0.000 0.458 120 A N 0.036 122.763 122.820 -0.156 0.000 2.345 120 A HA 0.284 4.602 4.320 -0.004 0.000 0.225 120 A C 0.999 178.488 177.584 -0.159 0.000 1.243 120 A CA 0.480 52.439 52.037 -0.129 0.000 0.875 120 A CB 0.035 18.977 19.000 -0.097 0.000 0.929 120 A HN 0.437 nan 8.150 nan 0.000 0.502 121 G N -0.835 107.818 108.800 -0.244 0.000 2.160 121 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.244 121 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.244 121 G C -0.121 174.635 174.900 -0.240 0.000 1.022 121 G CA 0.526 45.450 45.100 -0.292 0.000 0.741 121 G HN 0.497 nan 8.290 nan 0.000 0.508 122 L N -1.038 120.054 121.223 -0.219 0.000 2.333 122 L HA 0.947 5.285 4.340 -0.004 0.000 0.263 122 L C 0.696 177.479 176.870 -0.145 0.000 1.014 122 L CA -0.557 54.194 54.840 -0.148 0.000 0.820 122 L CB 2.287 44.280 42.059 -0.110 0.000 1.352 122 L HN 0.419 nan 8.230 nan 0.000 0.421 123 G N -0.093 108.646 108.800 -0.100 0.000 2.550 123 G HA2 0.606 4.564 3.960 -0.004 0.000 0.293 123 G HA3 0.606 4.564 3.960 -0.004 0.000 0.293 123 G C -1.645 173.210 174.900 -0.075 0.000 1.402 123 G CA -0.307 44.742 45.100 -0.086 0.000 0.784 123 G HN 0.577 nan 8.290 nan 0.000 0.482 124 V N -2.843 117.025 119.914 -0.077 0.000 3.046 124 V HA 0.768 4.886 4.120 -0.004 0.000 0.316 124 V C 1.088 177.123 176.094 -0.098 0.000 1.104 124 V CA 0.200 62.447 62.300 -0.087 0.000 1.006 124 V CB 1.164 32.935 31.823 -0.085 0.000 1.058 124 V HN 0.775 nan 8.190 nan 0.000 0.440 125 T N 1.310 115.790 114.554 -0.124 0.000 2.777 125 T HA 0.326 4.673 4.350 -0.004 0.000 0.266 125 T C 0.647 175.269 174.700 -0.131 0.000 1.040 125 T CA 1.975 63.993 62.100 -0.135 0.000 1.141 125 T CB -0.123 68.612 68.868 -0.223 0.000 0.868 125 T HN 1.479 nan 8.240 nan 0.000 0.444 126 A N -0.470 122.277 122.820 -0.123 0.000 2.606 126 A HA 0.860 5.178 4.320 -0.004 0.000 0.293 126 A C -1.398 176.112 177.584 -0.124 0.000 1.082 126 A CA -0.269 51.683 52.037 -0.142 0.000 0.685 126 A CB 1.301 20.245 19.000 -0.093 0.000 1.284 126 A HN 0.572 nan 8.150 nan 0.000 0.408 127 A N 0.459 123.186 122.820 -0.154 0.000 2.586 127 A HA 0.883 5.201 4.320 -0.004 0.000 0.290 127 A C -3.268 174.192 177.584 -0.207 0.000 1.086 127 A CA -1.210 50.736 52.037 -0.152 0.000 0.665 127 A CB 0.512 19.433 19.000 -0.132 0.000 1.279 127 A HN 0.526 nan 8.150 nan 0.000 0.423 128 P HA 0.306 nan 4.420 nan 0.000 0.269 128 P C 0.909 178.035 177.300 -0.291 0.000 1.217 128 P CA 0.792 63.706 63.100 -0.311 0.000 0.783 128 P CB 0.741 32.267 31.700 -0.291 0.000 0.898 129 A N 3.362 125.954 122.820 -0.381 0.000 1.969 129 A HA 0.030 4.348 4.320 -0.004 0.000 0.218 129 A C -1.390 175.960 177.584 -0.390 0.000 1.169 129 A CA 1.310 52.983 52.037 -0.606 0.000 0.635 129 A CB -1.965 16.416 19.000 -1.032 0.000 0.810 129 A HN 0.500 nan 8.150 nan 0.000 0.445 130 P HA 0.336 nan 4.420 nan 0.000 0.282 130 P C 0.660 177.921 177.300 -0.065 0.000 1.249 130 P CA 0.192 63.186 63.100 -0.177 0.000 0.806 130 P CB 1.314 32.743 31.700 -0.451 0.000 0.984 131 G N 1.117 110.014 108.800 0.161 0.000 2.838 131 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.210 131 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.210 131 G C 0.162 175.076 174.900 0.022 0.000 1.153 131 G CA -0.006 45.175 45.100 0.135 0.000 0.778 131 G HN 0.575 nan 8.290 nan 0.000 0.539 132 D N 1.027 121.397 120.400 -0.050 0.000 3.057 132 D HA 0.206 4.844 4.640 -0.004 0.000 0.246 132 D C -0.002 176.251 176.300 -0.079 0.000 1.238 132 D CA -0.126 53.841 54.000 -0.054 0.000 0.949 132 D CB -0.135 40.641 40.800 -0.040 0.000 1.086 132 D HN 0.163 nan 8.370 nan 0.000 0.487 133 L N 0.292 121.458 121.223 -0.096 0.000 2.401 133 L HA 0.382 4.720 4.340 -0.004 0.000 0.266 133 L C 0.567 177.405 176.870 -0.053 0.000 0.991 133 L CA -1.071 53.710 54.840 -0.098 0.000 0.818 133 L CB 2.238 44.197 42.059 -0.167 0.000 1.321 133 L HN -0.017 nan 8.230 nan 0.000 0.413 134 T N -1.277 113.259 114.554 -0.029 0.000 2.899 134 T HA 0.198 4.545 4.350 -0.004 0.000 0.295 134 T C 0.908 175.595 174.700 -0.023 0.000 1.033 134 T CA -0.646 61.444 62.100 -0.017 0.000 1.084 134 T CB 1.473 70.343 68.868 0.002 0.000 0.979 134 T HN 0.511 nan 8.240 nan 0.000 0.532 135 L N 2.821 124.033 121.223 -0.019 0.000 2.079 135 L HA 0.135 4.472 4.340 -0.004 0.000 0.210 135 L C 2.473 179.337 176.870 -0.010 0.000 1.081 135 L CA 2.494 57.322 54.840 -0.019 0.000 0.752 135 L CB -1.343 40.707 42.059 -0.014 0.000 0.896 135 L HN 0.967 nan 8.230 nan 0.000 0.433 136 G N -1.179 107.623 108.800 0.004 0.000 2.418 136 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.217 136 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.217 136 G C 1.509 176.417 174.900 0.014 0.000 1.158 136 G CA 0.557 45.669 45.100 0.021 0.000 0.771 136 G HN 0.599 nan 8.290 nan 0.000 0.545 137 G N 0.311 109.116 108.800 0.008 0.000 2.418 137 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.217 137 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.217 137 G C 1.769 176.659 174.900 -0.017 0.000 1.158 137 G CA 1.150 46.253 45.100 0.005 0.000 0.771 137 G HN 0.315 nan 8.290 nan 0.000 0.545 138 V N 0.838 120.735 119.914 -0.030 0.000 2.358 138 V HA -0.097 4.021 4.120 -0.004 0.000 0.246 138 V C 2.907 178.982 176.094 -0.032 0.000 1.047 138 V CA 1.407 63.683 62.300 -0.039 0.000 1.035 138 V CB -0.359 31.430 31.823 -0.058 0.000 0.658 138 V HN 0.337 nan 8.190 nan 0.000 0.452 139 L N 0.003 121.202 121.223 -0.039 0.000 2.093 139 L HA -0.114 4.224 4.340 -0.004 0.000 0.208 139 L C 2.699 179.486 176.870 -0.139 0.000 1.085 139 L CA 1.336 56.144 54.840 -0.054 0.000 0.755 139 L CB -0.766 41.272 42.059 -0.036 0.000 0.904 139 L HN 0.355 nan 8.230 nan 0.000 0.435 140 A N 0.876 123.572 122.820 -0.207 0.000 1.978 140 A HA -0.168 4.150 4.320 -0.004 0.000 0.220 140 A C 1.664 179.074 177.584 -0.290 0.000 1.170 140 A CA 1.870 53.618 52.037 -0.482 0.000 0.636 140 A CB -0.560 18.244 19.000 -0.327 0.000 0.810 140 A HN 0.520 nan 8.150 nan 0.000 0.448 141 I N -2.887 117.644 120.570 -0.065 0.000 3.762 141 I HA 0.187 4.354 4.170 -0.004 0.000 0.333 141 I C 0.123 176.379 176.117 0.231 0.000 1.566 141 I CA -0.593 60.779 61.300 0.120 0.000 1.129 141 I CB -0.950 37.173 38.000 0.205 0.000 1.218 141 I HN 0.420 nan 8.210 nan 0.000 0.456 142 N N 0.269 119.054 118.700 0.141 0.000 2.725 142 N HA -0.175 4.562 4.740 -0.004 0.000 0.251 142 N C 0.315 175.922 175.510 0.162 0.000 1.031 142 N CA 0.653 53.806 53.050 0.171 0.000 0.720 142 N CB -1.998 36.646 38.487 0.262 0.000 0.930 142 N HN 0.685 nan 8.380 nan 0.000 0.543 143 G N 0.243 109.084 108.800 0.068 0.000 2.414 143 G HA2 0.310 4.267 3.960 -0.004 0.000 0.236 143 G HA3 0.310 4.267 3.960 -0.004 0.000 0.236 143 G C 0.105 174.978 174.900 -0.044 0.000 1.293 143 G CA 0.638 45.719 45.100 -0.031 0.000 0.869 143 G HN 1.033 nan 8.290 nan 0.000 0.556 144 H N -1.169 117.767 119.070 -0.225 0.000 2.990 144 H HA 0.765 5.319 4.556 -0.004 0.000 0.336 144 H C 0.383 175.545 175.328 -0.277 0.000 1.306 144 H CA -0.519 55.385 56.048 -0.240 0.000 1.118 144 H CB 1.188 30.746 29.762 -0.339 0.000 1.856 144 H HN 0.704 nan 8.280 nan 0.000 0.538 145 G N -0.966 107.738 108.800 -0.160 0.000 3.341 145 G HA2 0.476 4.434 3.960 -0.004 0.000 0.177 145 G HA3 0.476 4.434 3.960 -0.004 0.000 0.177 145 G C -0.915 173.981 174.900 -0.006 0.000 1.236 145 G CA -0.178 44.814 45.100 -0.180 0.000 0.888 145 G HN 0.749 nan 8.290 nan 0.000 0.644 146 T N -0.816 113.698 114.554 -0.067 0.000 3.011 146 T HA 0.643 4.991 4.350 -0.004 0.000 0.303 146 T C -1.295 173.400 174.700 -0.009 0.000 0.997 146 T CA 0.510 62.631 62.100 0.035 0.000 1.007 146 T CB 0.788 69.708 68.868 0.086 0.000 1.017 146 T HN 1.760 nan 8.240 nan 0.000 0.443 147 A N 4.561 127.452 122.820 0.117 0.000 2.590 147 A HA 0.627 4.945 4.320 -0.004 0.000 0.309 147 A C -1.299 176.421 177.584 0.227 0.000 1.039 147 A CA -0.781 51.353 52.037 0.162 0.000 0.824 147 A CB 0.304 19.409 19.000 0.175 0.000 1.247 147 A HN 1.266 nan 8.150 nan 0.000 0.394 148 I N -0.621 120.016 120.570 0.112 0.000 3.174 148 I HA 0.888 5.056 4.170 -0.004 0.000 0.313 148 I C -2.821 173.110 176.117 -0.310 0.000 1.155 148 I CA -3.100 58.098 61.300 -0.170 0.000 0.977 148 I CB 2.594 40.535 38.000 -0.097 0.000 1.248 148 I HN 0.350 nan 8.210 nan 0.000 0.453 149 P HA 0.223 nan 4.420 nan 0.000 0.275 149 P C -0.428 176.822 177.300 -0.083 0.000 1.227 149 P CA -0.002 62.904 63.100 -0.324 0.000 0.781 149 P CB 1.083 32.562 31.700 -0.369 0.000 0.906 150 A N 3.986 126.819 122.820 0.022 0.000 2.346 150 A HA 0.199 4.517 4.320 -0.004 0.000 0.252 150 A C 0.468 178.066 177.584 0.024 0.000 1.089 150 A CA -0.282 51.780 52.037 0.042 0.000 0.797 150 A CB -0.127 18.918 19.000 0.076 0.000 1.047 150 A HN 0.370 nan 8.150 nan 0.000 0.494 151 K N 0.150 120.565 120.400 0.025 0.000 2.451 151 K HA 0.279 4.596 4.320 -0.004 0.000 0.280 151 K C 1.223 177.841 176.600 0.030 0.000 1.020 151 K CA 1.279 57.578 56.287 0.020 0.000 1.008 151 K CB 0.142 32.652 32.500 0.017 0.000 0.917 151 K HN 1.605 nan 8.250 nan 0.000 0.478 152 G N 2.006 110.823 108.800 0.029 0.000 2.179 152 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.260 152 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.260 152 G C 0.209 175.139 174.900 0.050 0.000 0.977 152 G CA 0.567 45.689 45.100 0.037 0.000 0.641 152 G HN 0.623 nan 8.290 nan 0.000 0.533 153 E N 0.665 120.899 120.200 0.058 0.000 2.313 153 E HA 0.523 4.871 4.350 -0.004 0.000 0.276 153 E C 0.466 177.125 176.600 0.099 0.000 1.031 153 E CA -0.681 55.771 56.400 0.086 0.000 0.857 153 E CB 0.389 30.154 29.700 0.109 0.000 1.040 153 E HN 0.442 nan 8.360 nan 0.000 0.408 154 R N 3.042 123.607 120.500 0.109 0.000 2.460 154 R HA 0.303 4.641 4.340 -0.004 0.000 0.303 154 R C -0.085 176.305 176.300 0.150 0.000 0.968 154 R CA -0.801 55.367 56.100 0.113 0.000 0.889 154 R CB 1.414 31.762 30.300 0.081 0.000 1.123 154 R HN 0.464 nan 8.270 nan 0.000 0.455 155 R N 2.457 123.065 120.500 0.180 0.000 2.491 155 R HA 0.083 4.420 4.340 -0.004 0.000 0.283 155 R C -0.621 175.714 176.300 0.058 0.000 1.072 155 R CA -0.458 55.735 56.100 0.156 0.000 1.048 155 R CB 0.459 30.885 30.300 0.210 0.000 0.983 155 R HN 0.288 nan 8.270 nan 0.000 0.450 156 L N 3.517 124.742 121.223 0.003 0.000 2.380 156 L HA 0.235 4.572 4.340 -0.004 0.000 0.273 156 L C 0.361 177.221 176.870 -0.016 0.000 1.138 156 L CA 0.398 55.236 54.840 -0.003 0.000 0.832 156 L CB 1.034 43.084 42.059 -0.016 0.000 1.124 156 L HN 0.756 nan 8.230 nan 0.000 0.454 157 A N 2.571 125.390 122.820 -0.002 0.000 2.546 157 A HA 0.434 4.752 4.320 -0.004 0.000 0.243 157 A C 1.300 178.872 177.584 -0.020 0.000 1.063 157 A CA 0.558 52.592 52.037 -0.005 0.000 0.757 157 A CB -0.586 18.416 19.000 0.003 0.000 0.991 157 A HN 1.336 nan 8.150 nan 0.000 0.503 158 G N 0.465 109.250 108.800 -0.024 0.000 2.176 158 G HA2 0.177 4.135 3.960 -0.004 0.000 0.253 158 G HA3 0.177 4.135 3.960 -0.004 0.000 0.253 158 G C 0.457 175.322 174.900 -0.058 0.000 0.979 158 G CA 0.567 45.647 45.100 -0.033 0.000 0.641 158 G HN 2.209 nan 8.290 nan 0.000 0.530 159 A N -0.772 121.997 122.820 -0.084 0.000 2.299 159 A HA 0.969 5.287 4.320 -0.004 0.000 0.332 159 A C 0.185 177.656 177.584 -0.187 0.000 1.131 159 A CA 0.538 52.487 52.037 -0.146 0.000 0.844 159 A CB 1.883 20.767 19.000 -0.193 0.000 1.251 159 A HN 1.689 nan 8.150 nan 0.000 0.486 160 S N -1.345 114.209 115.700 -0.244 0.000 2.579 160 S HA 0.572 5.040 4.470 -0.004 0.000 0.272 160 S C -0.963 173.445 174.600 -0.321 0.000 1.141 160 S CA -0.395 57.671 58.200 -0.224 0.000 0.843 160 S CB 0.699 63.867 63.200 -0.053 0.000 1.122 160 S HN 0.529 nan 8.310 nan 0.000 0.468 161 Y N 1.515 121.838 120.300 0.039 0.000 2.468 161 Y HA 0.328 4.877 4.550 -0.002 0.000 0.268 161 Y C 1.600 177.540 175.900 0.066 0.000 1.177 161 Y CA 0.155 58.283 58.100 0.046 0.000 1.265 161 Y CB -0.060 38.431 38.460 0.052 0.000 1.103 161 Y HN 0.706 nan 8.280 nan 0.000 0.522 162 G N -0.028 108.870 108.800 0.163 0.000 2.509 162 G HA2 0.330 4.288 3.960 -0.004 0.000 0.269 162 G HA3 0.330 4.288 3.960 -0.004 0.000 0.269 162 G C 0.055 175.034 174.900 0.131 0.000 1.416 162 G CA -0.238 44.955 45.100 0.154 0.000 1.052 162 G HN 0.228 nan 8.290 nan 0.000 0.542 163 S N -1.260 114.525 115.700 0.142 0.000 2.634 163 S HA 0.210 4.678 4.470 -0.004 0.000 0.261 163 S C 1.539 176.178 174.600 0.066 0.000 1.271 163 S CA -0.606 57.671 58.200 0.128 0.000 0.985 163 S CB 0.770 64.069 63.200 0.165 0.000 0.968 163 S HN 0.273 nan 8.310 nan 0.000 0.568 164 I N 1.170 121.761 120.570 0.035 0.000 2.454 164 I HA -0.116 4.052 4.170 -0.004 0.000 0.254 164 I C 2.497 178.624 176.117 0.016 0.000 1.156 164 I CA 1.079 62.382 61.300 0.005 0.000 1.433 164 I CB -2.032 35.955 38.000 -0.020 0.000 1.082 164 I HN 0.682 nan 8.210 nan 0.000 0.432 165 S N 1.080 116.801 115.700 0.035 0.000 2.400 165 S HA -0.195 4.273 4.470 -0.004 0.000 0.232 165 S C 1.725 176.349 174.600 0.040 0.000 1.025 165 S CA 1.324 59.544 58.200 0.034 0.000 0.993 165 S CB -0.420 62.811 63.200 0.051 0.000 0.808 165 S HN 0.450 nan 8.310 nan 0.000 0.478 166 N N 1.090 119.821 118.700 0.052 0.000 2.512 166 N HA 0.091 4.828 4.740 -0.004 0.000 0.183 166 N C 1.082 176.609 175.510 0.029 0.000 1.073 166 N CA 0.432 53.512 53.050 0.050 0.000 0.911 166 N CB -0.249 38.276 38.487 0.064 0.000 0.964 166 N HN 0.387 nan 8.380 nan 0.000 0.447 167 L N -0.565 120.667 121.223 0.015 0.000 2.558 167 L HA 0.175 4.513 4.340 -0.004 0.000 0.225 167 L C 0.095 176.969 176.870 0.005 0.000 1.128 167 L CA -0.121 54.719 54.840 0.001 0.000 0.868 167 L CB 0.093 42.144 42.059 -0.014 0.000 1.006 167 L HN -0.104 nan 8.230 nan 0.000 0.454 168 V N 1.499 121.421 119.914 0.014 0.000 2.585 168 V HA -0.060 4.058 4.120 -0.004 0.000 0.296 168 V C 1.240 177.348 176.094 0.023 0.000 1.035 168 V CA 0.458 62.769 62.300 0.018 0.000 1.084 168 V CB 1.476 33.312 31.823 0.022 0.000 0.953 168 V HN 0.274 nan 8.190 nan 0.000 0.483 169 L N 3.279 124.516 121.223 0.022 0.000 2.575 169 L HA 0.315 4.652 4.340 -0.004 0.000 0.228 169 L C 0.835 177.728 176.870 0.039 0.000 1.075 169 L CA 0.579 55.435 54.840 0.027 0.000 0.867 169 L CB 0.653 42.722 42.059 0.017 0.000 1.097 169 L HN 0.700 nan 8.230 nan 0.000 0.485 170 S N 0.128 115.853 115.700 0.042 0.000 2.543 170 S HA 0.647 5.115 4.470 -0.004 0.000 0.274 170 S C -1.758 172.881 174.600 0.065 0.000 1.149 170 S CA -0.681 57.555 58.200 0.061 0.000 0.866 170 S CB 1.515 64.741 63.200 0.043 0.000 1.111 170 S HN 0.088 nan 8.310 nan 0.000 0.457 171 L N 0.592 121.877 121.223 0.103 0.000 2.469 171 L HA 0.902 5.240 4.340 -0.004 0.000 0.256 171 L C -0.745 176.206 176.870 0.136 0.000 1.006 171 L CA -0.449 54.444 54.840 0.089 0.000 0.832 171 L CB 1.420 43.516 42.059 0.061 0.000 1.421 171 L HN 0.454 nan 8.230 nan 0.000 0.410 172 T N 1.213 115.821 114.554 0.090 0.000 2.786 172 T HA 0.902 5.249 4.350 -0.004 0.000 0.283 172 T C -0.291 174.451 174.700 0.071 0.000 0.992 172 T CA -0.046 62.108 62.100 0.090 0.000 0.954 172 T CB 1.366 70.257 68.868 0.038 0.000 0.934 172 T HN 1.019 nan 8.240 nan 0.000 0.440 173 A N 2.679 125.564 122.820 0.108 0.000 2.350 173 A HA 0.843 5.161 4.320 -0.004 0.000 0.318 173 A C -0.508 177.107 177.584 0.050 0.000 1.132 173 A CA -0.709 51.344 52.037 0.027 0.000 0.811 173 A CB 1.218 20.214 19.000 -0.008 0.000 1.313 173 A HN 0.628 nan 8.150 nan 0.000 0.454 174 V N 1.553 121.476 119.914 0.016 0.000 2.368 174 V HA 0.435 4.553 4.120 -0.004 0.000 0.266 174 V C -0.444 175.841 176.094 0.319 0.000 1.045 174 V CA -0.056 62.336 62.300 0.154 0.000 0.899 174 V CB 0.526 32.441 31.823 0.153 0.000 1.006 174 V HN 0.577 nan 8.190 nan 0.000 0.470 175 V N 4.920 125.019 119.914 0.309 0.000 2.789 175 V HA 0.360 4.478 4.120 -0.004 0.000 0.311 175 V C -0.758 175.487 176.094 0.253 0.000 1.073 175 V CA -1.093 61.389 62.300 0.303 0.000 0.921 175 V CB 2.239 34.088 31.823 0.043 0.000 1.009 175 V HN 0.712 nan 8.190 nan 0.000 0.426 176 Y N 2.951 123.259 120.300 0.013 0.000 2.526 176 Y HA 0.247 4.795 4.550 -0.004 0.000 0.330 176 Y C 0.297 176.136 175.900 -0.102 0.000 1.156 176 Y CA -0.014 57.898 58.100 -0.313 0.000 1.419 176 Y CB 0.650 38.864 38.460 -0.409 0.000 1.250 176 Y HN 0.769 nan 8.280 nan 0.000 0.540 177 D N 5.363 125.417 120.400 -0.576 0.000 2.443 177 D HA 0.168 4.805 4.640 -0.004 0.000 0.221 177 D C 0.332 176.279 176.300 -0.588 0.000 1.097 177 D CA -0.323 53.443 54.000 -0.390 0.000 0.865 177 D CB 0.881 41.515 40.800 -0.276 0.000 1.034 177 D HN 0.648 nan 8.370 nan 0.000 0.511 178 K N 2.356 122.588 120.400 -0.279 0.000 2.211 178 K HA -0.138 4.180 4.320 -0.004 0.000 0.204 178 K C 1.714 178.239 176.600 -0.124 0.000 1.047 178 K CA 1.249 57.467 56.287 -0.117 0.000 0.935 178 K CB 0.061 32.600 32.500 0.064 0.000 0.728 178 K HN 0.447 nan 8.250 nan 0.000 0.452 179 A N 1.328 124.071 122.820 -0.128 0.000 1.929 179 A HA -0.115 4.203 4.320 -0.004 0.000 0.216 179 A C 2.120 179.640 177.584 -0.106 0.000 1.176 179 A CA 1.787 53.771 52.037 -0.089 0.000 0.628 179 A CB -0.293 18.664 19.000 -0.072 0.000 0.816 179 A HN 0.357 nan 8.150 nan 0.000 0.444 180 S N -2.204 113.395 115.700 -0.167 0.000 2.535 180 S HA 0.388 4.856 4.470 -0.004 0.000 0.214 180 S C 1.353 175.853 174.600 -0.166 0.000 0.980 180 S CA 1.029 59.141 58.200 -0.147 0.000 0.907 180 S CB -0.176 62.938 63.200 -0.143 0.000 0.790 180 S HN 1.883 nan 8.310 nan 0.000 0.510 181 G N 0.710 109.349 108.800 -0.269 0.000 2.198 181 G HA2 0.045 4.003 3.960 -0.004 0.000 0.260 181 G HA3 0.045 4.003 3.960 -0.004 0.000 0.260 181 G C 0.123 174.910 174.900 -0.189 0.000 1.025 181 G CA 0.165 45.170 45.100 -0.158 0.000 0.769 181 G HN 1.467 nan 8.290 nan 0.000 0.507 182 A N -1.381 121.160 122.820 -0.465 0.000 2.587 182 A HA 0.794 5.111 4.320 -0.004 0.000 0.293 182 A C -0.546 176.869 177.584 -0.281 0.000 1.087 182 A CA -0.896 51.029 52.037 -0.186 0.000 0.692 182 A CB 0.950 19.913 19.000 -0.062 0.000 1.291 182 A HN 0.648 nan 8.150 nan 0.000 0.407 183 Y N 0.243 120.576 120.300 0.054 0.000 2.336 183 Y HA 0.484 5.031 4.550 -0.005 0.000 0.331 183 Y C 0.918 176.835 175.900 0.027 0.000 1.211 183 Y CA 1.409 59.574 58.100 0.110 0.000 1.346 183 Y CB 1.183 39.750 38.460 0.179 0.000 1.271 183 Y HN 1.014 nan 8.280 nan 0.000 0.538 184 A N 2.158 125.074 122.820 0.160 0.000 2.609 184 A HA 0.634 4.951 4.320 -0.004 0.000 0.291 184 A C -1.605 176.021 177.584 0.071 0.000 1.096 184 A CA -0.988 51.091 52.037 0.069 0.000 0.684 184 A CB 0.917 19.906 19.000 -0.018 0.000 1.282 184 A HN 0.672 nan 8.150 nan 0.000 0.412 185 L N 0.899 122.140 121.223 0.031 0.000 2.416 185 L HA 0.513 4.850 4.340 -0.004 0.000 0.272 185 L C 0.649 177.501 176.870 -0.031 0.000 1.161 185 L CA 0.168 55.017 54.840 0.015 0.000 0.845 185 L CB 0.522 42.581 42.059 0.001 0.000 1.119 185 L HN 0.774 nan 8.230 nan 0.000 0.464 186 R N 3.111 123.590 120.500 -0.036 0.000 2.574 186 R HA 0.348 4.686 4.340 -0.004 0.000 0.288 186 R C -1.164 175.036 176.300 -0.167 0.000 1.004 186 R CA -0.820 55.178 56.100 -0.169 0.000 0.895 186 R CB 1.764 31.914 30.300 -0.250 0.000 1.191 186 R HN 0.525 nan 8.270 nan 0.000 0.444 187 K N 4.052 124.298 120.400 -0.257 0.000 2.156 187 K HA 0.381 4.699 4.320 -0.004 0.000 0.271 187 K C -1.513 174.912 176.600 -0.291 0.000 0.995 187 K CA -0.334 55.875 56.287 -0.130 0.000 0.890 187 K CB 0.725 33.173 32.500 -0.085 0.000 1.073 187 K HN 0.314 nan 8.250 nan 0.000 0.454 188 F N 1.819 121.746 119.950 -0.038 0.000 2.540 188 F HA 0.491 5.015 4.527 -0.004 0.000 0.317 188 F C 0.197 175.992 175.800 -0.009 0.000 1.104 188 F CA -0.844 57.141 58.000 -0.025 0.000 0.913 188 F CB 1.980 40.965 39.000 -0.026 0.000 1.170 188 F HN 0.548 nan 8.300 nan 0.000 0.450 189 A N 1.986 124.909 122.820 0.171 0.000 2.302 189 A HA 0.548 4.866 4.320 -0.004 0.000 0.285 189 A C 1.249 178.902 177.584 0.116 0.000 1.105 189 A CA -0.514 51.587 52.037 0.107 0.000 0.816 189 A CB 0.746 19.784 19.000 0.063 0.000 1.067 189 A HN 0.866 nan 8.150 nan 0.000 0.489 190 R N 0.755 121.303 120.500 0.079 0.000 2.237 190 R HA -0.097 4.241 4.340 -0.004 0.000 0.219 190 R C 0.656 176.995 176.300 0.065 0.000 1.080 190 R CA 2.015 58.156 56.100 0.067 0.000 0.995 190 R CB -0.360 29.970 30.300 0.049 0.000 0.875 190 R HN 0.833 nan 8.270 nan 0.000 0.462 191 N N -0.777 117.961 118.700 0.064 0.000 2.268 191 N HA -0.012 4.726 4.740 -0.004 0.000 0.204 191 N C -0.800 174.752 175.510 0.070 0.000 1.124 191 N CA -0.147 52.938 53.050 0.058 0.000 0.838 191 N CB 0.027 38.541 38.487 0.045 0.000 0.994 191 N HN 0.034 nan 8.380 nan 0.000 0.489 192 D N 1.064 121.522 120.400 0.097 0.000 2.317 192 D HA 0.253 4.890 4.640 -0.004 0.000 0.234 192 D C -1.677 174.700 176.300 0.128 0.000 1.112 192 D CA -2.319 51.756 54.000 0.124 0.000 0.840 192 D CB 1.849 42.761 40.800 0.187 0.000 1.078 192 D HN -0.079 nan 8.370 nan 0.000 0.486 193 P HA -0.145 nan 4.420 nan 0.000 0.220 193 P C 0.980 178.345 177.300 0.109 0.000 1.144 193 P CA 1.067 64.222 63.100 0.091 0.000 0.800 193 P CB 0.251 31.997 31.700 0.077 0.000 0.772 194 Q N -1.297 118.610 119.800 0.179 0.000 2.364 194 Q HA -0.088 4.250 4.340 -0.004 0.000 0.207 194 Q C 1.881 177.920 176.000 0.065 0.000 0.970 194 Q CA 0.573 56.521 55.803 0.241 0.000 0.888 194 Q CB -0.515 28.493 28.738 0.450 0.000 0.951 194 Q HN 0.245 nan 8.270 nan 0.000 0.469 195 I N 0.560 121.139 120.570 0.015 0.000 2.830 195 I HA -0.119 4.049 4.170 -0.004 0.000 0.263 195 I C 1.949 177.997 176.117 -0.114 0.000 1.230 195 I CA 0.479 61.652 61.300 -0.212 0.000 1.480 195 I CB -0.213 37.773 38.000 -0.023 0.000 1.095 195 I HN 0.064 nan 8.210 nan 0.000 0.455 196 A N 1.477 124.284 122.820 -0.021 0.000 1.927 196 A HA -0.157 4.161 4.320 -0.004 0.000 0.220 196 A C -0.071 177.501 177.584 -0.019 0.000 1.185 196 A CA 2.162 54.198 52.037 -0.001 0.000 0.639 196 A CB -2.120 16.896 19.000 0.028 0.000 0.820 196 A HN 0.377 nan 8.150 nan 0.000 0.451 197 P HA 0.014 nan 4.420 nan 0.000 0.225 197 P C 1.086 178.372 177.300 -0.023 0.000 1.156 197 P CA 0.590 63.657 63.100 -0.055 0.000 0.787 197 P CB -0.024 31.626 31.700 -0.083 0.000 0.802 198 L N -1.784 119.413 121.223 -0.043 0.000 2.509 198 L HA 0.036 4.374 4.340 -0.004 0.000 0.222 198 L C 2.087 178.971 176.870 0.023 0.000 1.123 198 L CA 0.387 55.221 54.840 -0.009 0.000 0.856 198 L CB -0.648 41.285 42.059 -0.210 0.000 0.985 198 L HN -0.046 nan 8.230 nan 0.000 0.456 199 L N 0.289 121.500 121.223 -0.020 0.000 2.131 199 L HA -0.059 4.279 4.340 -0.004 0.000 0.210 199 L C 0.997 177.842 176.870 -0.042 0.000 1.092 199 L CA 0.741 55.574 54.840 -0.011 0.000 0.759 199 L CB -0.206 41.860 42.059 0.011 0.000 0.903 199 L HN 0.266 nan 8.230 nan 0.000 0.435 200 A N -1.197 121.578 122.820 -0.076 0.000 2.768 200 A HA 0.380 4.698 4.320 -0.004 0.000 0.298 200 A C -0.165 177.269 177.584 -0.250 0.000 1.159 200 A CA -0.579 51.356 52.037 -0.170 0.000 0.783 200 A CB -0.389 18.614 19.000 0.005 0.000 1.333 200 A HN 0.438 nan 8.150 nan 0.000 0.412 201 H N -0.027 118.959 119.070 -0.141 0.000 2.539 201 H HA 0.345 4.898 4.556 -0.005 0.000 0.269 201 H C 0.583 175.738 175.328 -0.288 0.000 0.980 201 H CA 0.249 56.175 56.048 -0.204 0.000 1.152 201 H CB -0.375 29.295 29.762 -0.154 0.000 1.407 201 H HN 0.772 nan 8.280 nan 0.000 0.564 202 V N -0.252 119.394 119.914 -0.447 0.000 3.525 202 V HA -0.287 3.831 4.120 -0.004 0.000 0.200 202 V C 1.676 177.675 176.094 -0.160 0.000 0.451 202 V CA 1.354 63.387 62.300 -0.445 0.000 1.037 202 V CB -2.220 29.082 31.823 -0.868 0.000 1.164 202 V HN 1.164 nan 8.190 nan 0.000 1.195 203 G N -0.949 107.938 108.800 0.145 0.000 2.179 203 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.220 203 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.220 203 G C 0.453 175.412 174.900 0.099 0.000 0.990 203 G CA 0.198 45.392 45.100 0.156 0.000 0.646 203 G HN 0.495 nan 8.290 nan 0.000 0.517 204 R N 0.444 121.007 120.500 0.106 0.000 2.319 204 R HA 0.381 4.719 4.340 -0.004 0.000 0.204 204 R C 0.915 177.159 176.300 -0.094 0.000 0.954 204 R CA 1.034 57.151 56.100 0.028 0.000 1.066 204 R CB 0.201 30.491 30.300 -0.017 0.000 0.991 204 R HN 0.482 nan 8.270 nan 0.000 0.486 205 S N -0.712 114.621 115.700 -0.612 0.000 2.776 205 S HA 0.587 5.054 4.470 -0.004 0.000 0.292 205 S C -1.743 172.121 174.600 -1.226 0.000 1.187 205 S CA -0.677 56.949 58.200 -0.956 0.000 0.834 205 S CB 1.285 64.044 63.200 -0.735 0.000 1.199 205 S HN 0.125 nan 8.310 nan 0.000 0.514 206 L N 2.657 123.243 121.223 -1.061 0.000 2.441 206 L HA 0.593 4.930 4.340 -0.004 0.000 0.270 206 L C -1.690 174.968 176.870 -0.354 0.000 0.973 206 L CA -0.731 53.710 54.840 -0.665 0.000 0.842 206 L CB 1.281 42.926 42.059 -0.690 0.000 1.239 206 L HN 0.583 nan 8.230 nan 0.000 0.406 207 I N 5.704 126.159 120.570 -0.191 0.000 2.354 207 I HA 0.179 4.346 4.170 -0.004 0.000 0.292 207 I C 0.991 177.088 176.117 -0.033 0.000 0.989 207 I CA -0.242 61.016 61.300 -0.070 0.000 1.188 207 I CB 1.819 39.827 38.000 0.013 0.000 1.342 207 I HN 0.484 nan 8.210 nan 0.000 0.457 208 V N 2.241 122.146 119.914 -0.015 0.000 3.471 208 V HA 0.361 4.478 4.120 -0.004 0.000 0.258 208 V C 0.500 176.601 176.094 0.012 0.000 1.192 208 V CA 0.488 62.789 62.300 0.002 0.000 1.116 208 V CB 0.095 31.922 31.823 0.007 0.000 0.792 208 V HN 0.852 nan 8.190 nan 0.000 0.459 209 E N -0.495 119.714 120.200 0.014 0.000 2.380 209 E HA 0.698 5.045 4.350 -0.004 0.000 0.281 209 E C -1.544 175.069 176.600 0.021 0.000 0.999 209 E CA -0.137 56.272 56.400 0.016 0.000 0.800 209 E CB 2.198 31.907 29.700 0.014 0.000 1.228 209 E HN 0.484 nan 8.360 nan 0.000 0.436 210 A N 1.694 124.524 122.820 0.016 0.000 2.539 210 A HA 0.733 5.051 4.320 -0.004 0.000 0.296 210 A C -1.160 176.431 177.584 0.011 0.000 1.073 210 A CA -0.568 51.480 52.037 0.019 0.000 0.700 210 A CB 2.254 21.264 19.000 0.016 0.000 1.296 210 A HN 0.372 nan 8.150 nan 0.000 0.405 211 T N 1.885 116.447 114.554 0.014 0.000 2.786 211 T HA 0.584 4.932 4.350 -0.004 0.000 0.283 211 T C -0.869 173.834 174.700 0.005 0.000 0.992 211 T CA -0.120 61.984 62.100 0.006 0.000 0.954 211 T CB 0.480 69.353 68.868 0.009 0.000 0.934 211 T HN 0.371 nan 8.240 nan 0.000 0.440 212 L N 3.295 124.515 121.223 -0.005 0.000 2.333 212 L HA 0.489 4.827 4.340 -0.004 0.000 0.269 212 L C 0.443 177.304 176.870 -0.015 0.000 1.010 212 L CA -0.754 54.081 54.840 -0.009 0.000 0.818 212 L CB 1.743 43.793 42.059 -0.016 0.000 1.306 212 L HN 0.644 nan 8.230 nan 0.000 0.430 213 Q N 1.433 121.224 119.800 -0.015 0.000 2.340 213 Q HA 0.769 5.106 4.340 -0.004 0.000 0.249 213 Q C -0.906 175.074 176.000 -0.034 0.000 0.957 213 Q CA -0.676 55.114 55.803 -0.021 0.000 0.882 213 Q CB 1.332 30.059 28.738 -0.018 0.000 1.235 213 Q HN 0.649 nan 8.270 nan 0.000 0.439 214 A N 0.910 123.707 122.820 -0.038 0.000 2.486 214 A HA 0.788 5.106 4.320 -0.004 0.000 0.300 214 A C -1.283 176.272 177.584 -0.049 0.000 1.048 214 A CA -0.370 51.637 52.037 -0.050 0.000 0.696 214 A CB 1.832 20.800 19.000 -0.054 0.000 1.278 214 A HN 0.947 nan 8.150 nan 0.000 0.405 215 A N 1.951 124.737 122.820 -0.056 0.000 2.288 215 A HA 0.942 5.260 4.320 -0.004 0.000 0.328 215 A C -2.831 174.724 177.584 -0.048 0.000 1.123 215 A CA -2.035 49.973 52.037 -0.048 0.000 0.861 215 A CB 0.299 19.267 19.000 -0.053 0.000 1.272 215 A HN 0.520 nan 8.150 nan 0.000 0.490 216 P HA 0.050 nan 4.420 nan 0.000 0.266 216 P C -0.528 176.757 177.300 -0.024 0.000 1.195 216 P CA -0.003 63.077 63.100 -0.033 0.000 0.768 216 P CB 0.321 32.019 31.700 -0.003 0.000 0.838 217 N N 2.570 121.233 118.700 -0.061 0.000 2.492 217 N HA 0.024 4.761 4.740 -0.004 0.000 0.260 217 N C -0.334 175.267 175.510 0.152 0.000 1.215 217 N CA 0.297 53.329 53.050 -0.030 0.000 0.923 217 N CB 0.261 38.609 38.487 -0.231 0.000 1.092 217 N HN 0.262 nan 8.380 nan 0.000 0.448 218 Q N 2.040 121.948 119.800 0.179 0.000 2.257 218 Q HA 0.383 4.721 4.340 -0.004 0.000 0.262 218 Q C -0.334 175.781 176.000 0.192 0.000 0.997 218 Q CA -0.768 55.148 55.803 0.190 0.000 0.873 218 Q CB 1.672 30.463 28.738 0.089 0.000 1.312 218 Q HN 0.373 nan 8.270 nan 0.000 0.450 219 R N 1.619 122.122 120.500 0.005 0.000 2.308 219 R HA 0.506 4.844 4.340 -0.004 0.000 0.305 219 R C -0.342 175.823 176.300 -0.226 0.000 1.053 219 R CA -0.265 55.611 56.100 -0.374 0.000 0.957 219 R CB 0.317 30.328 30.300 -0.482 0.000 1.022 219 R HN 0.499 nan 8.270 nan 0.000 0.461 220 L N 2.229 123.257 121.223 -0.325 0.000 2.354 220 L HA 0.568 4.906 4.340 -0.004 0.000 0.269 220 L C 0.405 177.218 176.870 -0.095 0.000 1.005 220 L CA -0.928 53.867 54.840 -0.076 0.000 0.819 220 L CB 2.301 44.405 42.059 0.075 0.000 1.311 220 L HN 0.334 nan 8.230 nan 0.000 0.423 221 R N 1.041 121.628 120.500 0.146 0.000 2.474 221 R HA 0.553 4.890 4.340 -0.004 0.000 0.295 221 R C -1.379 174.973 176.300 0.085 0.000 0.980 221 R CA -0.360 55.861 56.100 0.201 0.000 0.934 221 R CB 1.653 32.104 30.300 0.252 0.000 1.101 221 R HN 0.697 nan 8.270 nan 0.000 0.469 222 C N 4.567 123.840 119.300 -0.046 0.000 2.383 222 C HA 0.405 4.863 4.460 -0.004 0.000 0.330 222 C C -0.925 173.901 174.990 -0.273 0.000 1.168 222 C CA -0.443 58.386 59.018 -0.316 0.000 1.374 222 C CB 0.999 28.433 27.740 -0.509 0.000 2.014 222 C HN 0.851 nan 8.230 nan 0.000 0.439 223 Q N 3.463 123.082 119.800 -0.303 0.000 2.271 223 Q HA 0.520 4.857 4.340 -0.004 0.000 0.258 223 Q C -0.358 175.305 176.000 -0.562 0.000 0.936 223 Q CA -0.085 55.481 55.803 -0.395 0.000 0.909 223 Q CB 1.996 30.510 28.738 -0.373 0.000 1.253 223 Q HN 0.760 nan 8.270 nan 0.000 0.440 224 S N 1.862 117.239 115.700 -0.538 0.000 2.475 224 S HA 0.570 5.038 4.470 -0.004 0.000 0.298 224 S C -1.345 172.792 174.600 -0.772 0.000 1.119 224 S CA -0.698 57.207 58.200 -0.492 0.000 1.085 224 S CB 0.621 63.737 63.200 -0.141 0.000 1.028 224 S HN 0.395 nan 8.310 nan 0.000 0.489 225 W N 1.618 122.669 121.300 -0.415 0.000 2.819 225 W HA 0.578 5.235 4.660 -0.004 0.000 0.337 225 W C -0.711 175.480 176.519 -0.547 0.000 1.077 225 W CA -0.765 56.371 57.345 -0.349 0.000 1.226 225 W CB 0.818 30.151 29.460 -0.212 0.000 1.419 225 W HN 0.654 nan 8.180 nan 0.000 0.502 226 F N 1.377 121.499 119.950 0.287 0.000 2.859 226 F HA 0.094 4.619 4.527 -0.004 0.000 0.324 226 F C 1.197 177.158 175.800 0.267 0.000 1.158 226 F CA -0.591 57.583 58.000 0.290 0.000 1.147 226 F CB -0.085 39.023 39.000 0.179 0.000 1.137 226 F HN 0.308 nan 8.300 nan 0.000 0.516 227 N N 1.042 119.945 118.700 0.339 0.000 2.275 227 N HA 0.219 4.956 4.740 -0.004 0.000 0.236 227 N C -0.405 175.162 175.510 0.095 0.000 1.154 227 N CA 0.164 53.338 53.050 0.208 0.000 0.866 227 N CB 0.143 38.731 38.487 0.168 0.000 1.093 227 N HN 0.262 nan 8.380 nan 0.000 0.515 228 I N 0.968 121.585 120.570 0.079 0.000 2.382 228 I HA 0.380 4.547 4.170 -0.004 0.000 0.286 228 I C -2.490 173.596 176.117 -0.052 0.000 1.002 228 I CA -2.395 58.892 61.300 -0.023 0.000 1.135 228 I CB 2.048 40.005 38.000 -0.071 0.000 1.288 228 I HN -0.273 nan 8.210 nan 0.000 0.448 229 P HA -0.031 nan 4.420 nan 0.000 0.268 229 P C 0.244 177.391 177.300 -0.254 0.000 1.205 229 P CA -0.071 62.948 63.100 -0.136 0.000 0.771 229 P CB 0.288 31.886 31.700 -0.171 0.000 0.858 230 Y N 1.518 121.641 120.300 -0.296 0.000 2.256 230 Y HA -0.095 4.452 4.550 -0.004 0.000 0.288 230 Y C 2.108 177.822 175.900 -0.311 0.000 1.155 230 Y CA 1.624 59.388 58.100 -0.561 0.000 1.203 230 Y CB -1.791 36.175 38.460 -0.824 0.000 0.980 230 Y HN 0.365 nan 8.280 nan 0.000 0.530 231 G N 0.146 108.484 108.800 -0.770 0.000 2.448 231 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.219 231 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.219 231 G C 1.539 176.325 174.900 -0.189 0.000 1.127 231 G CA 0.870 45.707 45.100 -0.439 0.000 0.766 231 G HN 0.604 nan 8.290 nan 0.000 0.552 232 E N -0.554 119.521 120.200 -0.209 0.000 2.057 232 E HA 0.066 4.413 4.350 -0.004 0.000 0.190 232 E C 2.323 178.853 176.600 -0.117 0.000 0.969 232 E CA 0.133 56.455 56.400 -0.130 0.000 0.812 232 E CB -0.200 29.423 29.700 -0.127 0.000 0.777 232 E HN 0.333 nan 8.360 nan 0.000 0.455 233 M N -0.058 119.391 119.600 -0.251 0.000 2.108 233 M HA -0.119 4.359 4.480 -0.004 0.000 0.261 233 M C 0.144 176.332 176.300 -0.186 0.000 1.066 233 M CA 1.468 56.570 55.300 -0.329 0.000 1.107 233 M CB 0.137 32.276 32.600 -0.768 0.000 1.356 233 M HN 0.081 nan 8.290 nan 0.000 0.406 234 F N 0.377 120.354 119.950 0.044 0.000 2.923 234 F HA 0.466 4.991 4.527 -0.004 0.000 0.314 234 F C 0.754 176.594 175.800 0.067 0.000 1.196 234 F CA -1.044 56.992 58.000 0.061 0.000 1.320 234 F CB -1.364 37.652 39.000 0.026 0.000 0.953 234 F HN -0.022 nan 8.300 nan 0.000 0.505 235 A N 0.648 123.571 122.820 0.171 0.000 2.386 235 A HA 0.656 4.973 4.320 -0.004 0.000 0.246 235 A C 0.789 178.451 177.584 0.131 0.000 1.089 235 A CA -0.006 52.099 52.037 0.113 0.000 0.790 235 A CB -0.006 19.024 19.000 0.049 0.000 1.042 235 A HN 0.412 nan 8.150 nan 0.000 0.497 236 A N 0.107 122.987 122.820 0.100 0.000 2.466 236 A HA 0.523 4.841 4.320 -0.004 0.000 0.238 236 A C 0.917 178.551 177.584 0.082 0.000 1.074 236 A CA 0.202 52.296 52.037 0.095 0.000 0.774 236 A CB -0.483 18.559 19.000 0.070 0.000 1.015 236 A HN 2.259 nan 8.150 nan 0.000 0.498 237 A N 0.074 122.943 122.820 0.082 0.000 2.498 237 A HA 0.500 4.817 4.320 -0.004 0.000 0.239 237 A C 1.340 178.952 177.584 0.047 0.000 1.068 237 A CA 0.741 52.820 52.037 0.070 0.000 0.766 237 A CB -0.367 18.672 19.000 0.065 0.000 1.003 237 A HN 2.633 nan 8.150 nan 0.000 0.497 238 G N 0.614 109.437 108.800 0.038 0.000 2.370 238 G HA2 0.186 4.144 3.960 -0.004 0.000 0.174 238 G HA3 0.186 4.144 3.960 -0.004 0.000 0.174 238 G C 0.691 175.602 174.900 0.019 0.000 1.002 238 G CA 0.612 45.727 45.100 0.024 0.000 0.730 238 G HN 2.615 nan 8.290 nan 0.000 0.497 239 S N -0.887 114.829 115.700 0.026 0.000 2.865 239 S HA 0.266 4.734 4.470 -0.004 0.000 0.630 239 S C 1.788 176.388 174.600 0.000 0.000 3.160 239 S CA 1.505 59.715 58.200 0.016 0.000 3.629 239 S CB -1.136 62.069 63.200 0.008 0.000 0.312 239 S HN 2.991 nan 8.310 nan 0.000 1.632 240 G N -0.271 108.520 108.800 -0.015 0.000 3.055 240 G HA2 0.580 4.538 3.960 -0.004 0.000 0.686 240 G HA3 0.580 4.538 3.960 -0.004 0.000 0.686 240 G C 0.557 175.433 174.900 -0.040 0.000 1.087 240 G CA 0.549 45.632 45.100 -0.029 0.000 0.779 240 G HN 3.077 nan 8.290 nan 0.000 0.599 241 G N 1.032 109.796 108.800 -0.060 0.000 2.693 241 G HA2 0.032 3.989 3.960 -0.004 0.000 0.226 241 G HA3 0.032 3.989 3.960 -0.004 0.000 0.226 241 G C 0.256 175.097 174.900 -0.099 0.000 1.354 241 G CA 0.314 45.368 45.100 -0.076 0.000 0.873 241 G HN 1.594 nan 8.290 nan 0.000 0.562 242 R N 1.528 121.975 120.500 -0.089 0.000 4.556 242 R HA 0.337 4.674 4.340 -0.004 0.000 0.197 242 R C 1.114 177.442 176.300 0.046 0.000 1.791 242 R CA 0.531 56.591 56.100 -0.068 0.000 1.526 242 R CB -0.570 29.723 30.300 -0.011 0.000 1.410 242 R HN 0.768 nan 8.270 nan 0.000 0.826 243 T N -2.547 112.013 114.554 0.011 0.000 2.860 243 T HA 0.019 4.367 4.350 -0.004 0.000 0.299 243 T C 1.032 175.894 174.700 0.270 0.000 1.045 243 T CA -0.686 61.484 62.100 0.116 0.000 1.071 243 T CB 0.722 69.656 68.868 0.109 0.000 0.985 243 T HN 0.271 nan 8.240 nan 0.000 0.537 244 F N 1.929 121.989 119.950 0.185 0.000 2.091 244 F HA -0.059 4.465 4.527 -0.004 0.000 0.299 244 F C 2.577 178.531 175.800 0.257 0.000 1.103 244 F CA 1.964 60.126 58.000 0.272 0.000 1.228 244 F CB -0.968 38.207 39.000 0.292 0.000 0.984 244 F HN 0.757 nan 8.300 nan 0.000 0.477 245 A N -0.372 122.725 122.820 0.462 0.000 2.019 245 A HA -0.197 4.120 4.320 -0.004 0.000 0.219 245 A C 2.333 179.989 177.584 0.121 0.000 1.164 245 A CA 1.937 54.147 52.037 0.289 0.000 0.644 245 A CB -1.354 17.774 19.000 0.212 0.000 0.805 245 A HN 0.547 nan 8.150 nan 0.000 0.449 246 S N -1.205 114.507 115.700 0.020 0.000 2.399 246 S HA -0.202 4.266 4.470 -0.004 0.000 0.231 246 S C 1.796 176.257 174.600 -0.231 0.000 1.022 246 S CA 1.436 59.540 58.200 -0.160 0.000 0.983 246 S CB -0.835 62.178 63.200 -0.311 0.000 0.803 246 S HN 0.615 nan 8.310 nan 0.000 0.480 247 Y N 1.623 121.892 120.300 -0.053 0.000 2.337 247 Y HA 0.258 4.805 4.550 -0.004 0.000 0.293 247 Y C 2.288 178.167 175.900 -0.036 0.000 1.123 247 Y CA 0.489 58.549 58.100 -0.067 0.000 1.201 247 Y CB -0.390 37.980 38.460 -0.150 0.000 1.011 247 Y HN 0.189 nan 8.280 nan 0.000 0.545 248 L N -0.276 121.011 121.223 0.107 0.000 2.083 248 L HA -0.236 4.101 4.340 -0.004 0.000 0.209 248 L C 1.667 178.583 176.870 0.077 0.000 1.083 248 L CA 1.242 56.146 54.840 0.107 0.000 0.752 248 L CB -0.371 41.781 42.059 0.155 0.000 0.899 248 L HN 0.204 nan 8.230 nan 0.000 0.433 249 D N -0.732 119.698 120.400 0.049 0.000 2.149 249 D HA -0.116 4.521 4.640 -0.004 0.000 0.201 249 D C 2.398 178.715 176.300 0.028 0.000 0.972 249 D CA 1.594 55.609 54.000 0.027 0.000 0.835 249 D CB 0.045 40.847 40.800 0.003 0.000 0.966 249 D HN 0.330 nan 8.370 nan 0.000 0.476 250 S N -0.443 115.272 115.700 0.025 0.000 2.425 250 S HA 0.208 4.676 4.470 -0.004 0.000 0.225 250 S C 1.762 176.419 174.600 0.095 0.000 1.024 250 S CA 0.758 58.984 58.200 0.043 0.000 0.951 250 S CB 0.456 63.662 63.200 0.010 0.000 0.796 250 S HN 0.191 nan 8.310 nan 0.000 0.498 251 A N 0.020 122.917 122.820 0.128 0.000 2.066 251 A HA 0.673 4.991 4.320 -0.004 0.000 0.198 251 A C 1.811 179.488 177.584 0.154 0.000 1.405 251 A CA 0.698 52.833 52.037 0.162 0.000 0.973 251 A CB -0.436 18.694 19.000 0.217 0.000 1.026 251 A HN 1.422 nan 8.150 nan 0.000 0.474 252 G N -0.491 108.388 108.800 0.132 0.000 2.304 252 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.252 252 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.252 252 G C 0.351 175.336 174.900 0.141 0.000 1.014 252 G CA 0.522 45.691 45.100 0.114 0.000 0.619 252 G HN 0.630 nan 8.290 nan 0.000 0.525 253 R N -0.046 120.564 120.500 0.182 0.000 2.320 253 R HA 0.638 4.975 4.340 -0.004 0.000 0.319 253 R C -0.854 175.649 176.300 0.340 0.000 0.969 253 R CA -0.399 55.822 56.100 0.200 0.000 0.857 253 R CB 2.333 32.726 30.300 0.155 0.000 1.160 253 R HN 0.203 nan 8.270 nan 0.000 0.491 254 V N 1.537 121.607 119.914 0.260 0.000 2.888 254 V HA 0.455 4.573 4.120 -0.004 0.000 0.309 254 V C -0.699 175.577 176.094 0.302 0.000 1.114 254 V CA -0.880 61.505 62.300 0.141 0.000 0.940 254 V CB 2.326 33.915 31.823 -0.390 0.000 1.021 254 V HN 0.729 nan 8.190 nan 0.000 0.426 255 E N 2.289 122.659 120.200 0.283 0.000 2.275 255 E HA 0.789 5.137 4.350 -0.004 0.000 0.270 255 E C -1.132 175.605 176.600 0.229 0.000 0.882 255 E CA -0.624 55.983 56.400 0.345 0.000 0.758 255 E CB 2.215 32.106 29.700 0.318 0.000 1.195 255 E HN 0.982 nan 8.360 nan 0.000 0.419 256 A N 4.930 128.002 122.820 0.421 0.000 2.342 256 A HA 0.702 5.020 4.320 -0.004 0.000 0.323 256 A C -0.884 176.840 177.584 0.233 0.000 1.125 256 A CA -0.667 51.577 52.037 0.344 0.000 0.785 256 A CB 0.719 20.111 19.000 0.654 0.000 1.221 256 A HN 0.634 nan 8.150 nan 0.000 0.463 257 I N 1.876 122.530 120.570 0.139 0.000 2.439 257 I HA 0.248 4.415 4.170 -0.004 0.000 0.283 257 I C -1.394 174.746 176.117 0.039 0.000 1.023 257 I CA -0.129 61.179 61.300 0.012 0.000 1.100 257 I CB 1.547 39.465 38.000 -0.136 0.000 1.238 257 I HN 0.788 nan 8.210 nan 0.000 0.445 258 W N 9.160 130.375 121.300 -0.142 0.000 2.299 258 W HA 0.503 5.161 4.660 -0.004 0.000 0.319 258 W C -1.164 175.286 176.519 -0.114 0.000 1.008 258 W CA -1.660 55.679 57.345 -0.010 0.000 1.384 258 W CB 0.472 30.055 29.460 0.205 0.000 1.220 258 W HN 0.198 nan 8.180 nan 0.000 0.402 259 F N 7.707 127.862 119.950 0.342 0.000 2.506 259 F HA 0.200 4.725 4.527 -0.004 0.000 0.351 259 F C -0.986 174.702 175.800 -0.186 0.000 1.136 259 F CA -1.461 56.602 58.000 0.105 0.000 1.298 259 F CB 0.122 39.272 39.000 0.249 0.000 1.145 259 F HN 0.176 nan 8.300 nan 0.000 0.593 260 P HA -0.001 nan 4.420 nan 0.000 0.271 260 P C -0.384 176.889 177.300 -0.045 0.000 1.216 260 P CA -0.005 62.955 63.100 -0.232 0.000 0.776 260 P CB 0.282 31.953 31.700 -0.048 0.000 0.881 261 F N -1.279 118.586 119.950 -0.143 0.000 3.093 261 F HA -0.216 4.309 4.527 -0.004 0.000 0.287 261 F C 0.912 176.735 175.800 0.038 0.000 0.882 261 F CA 1.563 59.542 58.000 -0.035 0.000 1.063 261 F CB -2.766 36.240 39.000 0.011 0.000 1.097 261 F HN 0.431 nan 8.300 nan 0.000 0.604 262 T N -5.369 109.270 114.554 0.142 0.000 2.916 262 T HA 0.684 5.032 4.350 -0.004 0.000 0.292 262 T C 0.813 175.762 174.700 0.415 0.000 1.064 262 T CA -0.072 62.150 62.100 0.204 0.000 1.011 262 T CB 2.090 71.059 68.868 0.170 0.000 1.152 262 T HN -0.103 nan 8.240 nan 0.000 0.510 263 S N 0.701 116.563 115.700 0.271 0.000 2.441 263 S HA 0.189 4.657 4.470 -0.004 0.000 0.224 263 S C 0.314 175.123 174.600 0.349 0.000 1.043 263 S CA 0.177 58.617 58.200 0.400 0.000 0.948 263 S CB -0.215 63.082 63.200 0.162 0.000 0.810 263 S HN 0.740 nan 8.310 nan 0.000 0.504 264 N N 1.863 120.659 118.700 0.160 0.000 2.479 264 N HA 0.449 5.187 4.740 -0.004 0.000 0.261 264 N C -3.055 172.710 175.510 0.425 0.000 0.979 264 N CA -1.652 51.515 53.050 0.196 0.000 0.930 264 N CB 1.404 40.008 38.487 0.196 0.000 1.172 264 N HN 0.048 nan 8.380 nan 0.000 0.499 265 P HA 0.057 nan 4.420 nan 0.000 0.272 265 P C -0.361 177.271 177.300 0.555 0.000 1.230 265 P CA -0.370 63.010 63.100 0.465 0.000 0.788 265 P CB 0.493 32.321 31.700 0.213 0.000 0.949 266 W N 4.652 126.161 121.300 0.347 0.000 2.387 266 W HA 0.383 5.041 4.660 -0.003 0.000 0.310 266 W C -1.663 174.797 176.519 -0.100 0.000 1.181 266 W CA -0.876 56.518 57.345 0.082 0.000 1.333 266 W CB -0.660 28.979 29.460 0.298 0.000 1.286 266 W HN 0.138 nan 8.180 nan 0.000 0.455 267 L N 7.192 128.477 121.223 0.102 0.000 2.295 267 L HA 0.472 4.810 4.340 -0.004 0.000 0.285 267 L C -0.388 176.351 176.870 -0.218 0.000 1.035 267 L CA -0.230 54.564 54.840 -0.076 0.000 0.806 267 L CB 0.994 42.983 42.059 -0.117 0.000 1.214 267 L HN 0.323 nan 8.230 nan 0.000 0.426 268 K N 4.276 124.442 120.400 -0.390 0.000 2.292 268 K HA 0.676 4.994 4.320 -0.004 0.000 0.257 268 K C -1.588 174.728 176.600 -0.472 0.000 0.940 268 K CA -0.805 55.109 56.287 -0.622 0.000 0.811 268 K CB 2.359 34.211 32.500 -1.080 0.000 1.120 268 K HN 0.379 nan 8.250 nan 0.000 0.428 269 V N 3.236 122.908 119.914 -0.403 0.000 2.483 269 V HA 0.367 4.484 4.120 -0.004 0.000 0.297 269 V C -0.817 175.268 176.094 -0.016 0.000 1.027 269 V CA -0.966 61.295 62.300 -0.065 0.000 0.855 269 V CB 1.312 33.172 31.823 0.061 0.000 0.995 269 V HN 0.717 nan 8.190 nan 0.000 0.424 270 W N 2.513 123.823 121.300 0.017 0.000 2.433 270 W HA 0.578 5.236 4.660 -0.002 0.000 0.315 270 W C -0.209 176.353 176.519 0.071 0.000 1.087 270 W CA -0.516 56.850 57.345 0.034 0.000 1.205 270 W CB 2.268 31.740 29.460 0.020 0.000 1.288 270 W HN 0.377 nan 8.180 nan 0.000 0.504 271 T N 1.945 116.676 114.554 0.296 0.000 2.848 271 T HA 0.210 4.557 4.350 -0.004 0.000 0.285 271 T C -0.213 174.606 174.700 0.198 0.000 0.995 271 T CA -0.620 61.617 62.100 0.228 0.000 0.970 271 T CB 2.039 71.029 68.868 0.204 0.000 0.976 271 T HN 0.018 nan 8.240 nan 0.000 0.441 272 V N 4.213 124.228 119.914 0.168 0.000 2.485 272 V HA 0.249 4.366 4.120 -0.004 0.000 0.287 272 V C 0.443 176.631 176.094 0.156 0.000 1.022 272 V CA 0.421 62.805 62.300 0.140 0.000 1.067 272 V CB 0.242 32.139 31.823 0.124 0.000 0.967 272 V HN 1.034 nan 8.190 nan 0.000 0.479 273 T N 7.776 122.442 114.554 0.187 0.000 3.089 273 T HA 0.273 4.620 4.350 -0.004 0.000 0.340 273 T C -1.958 172.939 174.700 0.329 0.000 1.008 273 T CA -0.668 61.583 62.100 0.250 0.000 1.096 273 T CB 1.872 70.943 68.868 0.338 0.000 1.024 273 T HN 0.376 nan 8.240 nan 0.000 0.477 274 P HA -0.074 nan 4.420 nan 0.000 0.216 274 P C 0.259 177.711 177.300 0.254 0.000 1.153 274 P CA 1.168 64.385 63.100 0.197 0.000 0.858 274 P CB 0.288 32.060 31.700 0.119 0.000 0.789 275 N N -0.886 117.882 118.700 0.115 0.000 2.319 275 N HA 0.135 4.873 4.740 -0.004 0.000 0.305 275 N C -0.413 174.764 175.510 -0.556 0.000 1.103 275 N CA -0.726 52.249 53.050 -0.126 0.000 0.815 275 N CB 1.753 40.153 38.487 -0.146 0.000 1.288 275 N HN -0.119 nan 8.380 nan 0.000 0.493 276 K N 2.096 121.705 120.400 -1.318 0.000 2.447 276 K HA 0.154 4.471 4.320 -0.004 0.000 0.281 276 K C -2.241 173.903 176.600 -0.761 0.000 1.031 276 K CA -0.919 54.327 56.287 -1.735 0.000 1.019 276 K CB 0.240 31.703 32.500 -1.729 0.000 0.918 276 K HN 0.226 nan 8.250 nan 0.000 0.476 277 P HA -0.052 nan 4.420 nan 0.000 0.269 277 P C 0.751 177.876 177.300 -0.292 0.000 1.215 277 P CA -0.108 62.838 63.100 -0.257 0.000 0.780 277 P CB 0.547 32.188 31.700 -0.098 0.000 0.898 278 L N 0.593 121.652 121.223 -0.274 0.000 2.043 278 L HA -0.207 4.131 4.340 -0.004 0.000 0.212 278 L C 1.526 177.985 176.870 -0.684 0.000 1.075 278 L CA 1.860 56.402 54.840 -0.497 0.000 0.752 278 L CB -0.562 41.145 42.059 -0.586 0.000 0.891 278 L HN 0.425 nan 8.230 nan 0.000 0.432 279 F N -1.027 118.881 119.950 -0.071 0.000 2.695 279 F HA 0.141 4.666 4.527 -0.004 0.000 0.303 279 F C 1.362 177.099 175.800 -0.104 0.000 1.091 279 F CA -0.390 57.576 58.000 -0.058 0.000 1.300 279 F CB 0.120 39.126 39.000 0.009 0.000 1.071 279 F HN -0.155 nan 8.300 nan 0.000 0.578 280 S N 1.007 116.680 115.700 -0.046 0.000 2.576 280 S HA 0.211 4.679 4.470 -0.004 0.000 0.276 280 S C 0.261 174.799 174.600 -0.103 0.000 1.339 280 S CA -0.598 57.554 58.200 -0.080 0.000 1.039 280 S CB 0.855 64.016 63.200 -0.065 0.000 0.902 280 S HN 0.269 nan 8.310 nan 0.000 0.516 281 R N 2.045 122.478 120.500 -0.111 0.000 2.229 281 R HA 0.182 4.520 4.340 -0.004 0.000 0.328 281 R C -0.059 176.246 176.300 0.008 0.000 1.009 281 R CA -0.399 55.650 56.100 -0.084 0.000 0.864 281 R CB 0.499 30.714 30.300 -0.142 0.000 1.085 281 R HN 0.685 nan 8.270 nan 0.000 0.453 282 Q N 2.629 122.458 119.800 0.048 0.000 2.332 282 Q HA 0.080 4.418 4.340 -0.004 0.000 0.263 282 Q C -1.023 175.015 176.000 0.062 0.000 0.979 282 Q CA 0.263 56.164 55.803 0.163 0.000 0.885 282 Q CB 1.258 30.108 28.738 0.186 0.000 1.218 282 Q HN 0.615 nan 8.270 nan 0.000 0.405 283 T N 2.308 116.881 114.554 0.032 0.000 2.893 283 T HA 0.286 4.634 4.350 -0.004 0.000 0.293 283 T C -0.916 173.770 174.700 -0.023 0.000 1.027 283 T CA -0.765 61.328 62.100 -0.012 0.000 0.988 283 T CB 1.064 69.904 68.868 -0.046 0.000 1.043 283 T HN 0.629 nan 8.240 nan 0.000 0.461 284 D N 2.595 122.995 120.400 -0.001 0.000 2.462 284 D HA 0.239 4.877 4.640 -0.004 0.000 0.221 284 D C 0.108 176.417 176.300 0.014 0.000 1.173 284 D CA 0.037 54.051 54.000 0.023 0.000 0.831 284 D CB 0.498 41.327 40.800 0.049 0.000 1.001 284 D HN 0.698 nan 8.370 nan 0.000 0.499 285 K N -0.533 119.858 120.400 -0.015 0.000 2.480 285 K HA 0.643 4.961 4.320 -0.004 0.000 0.258 285 K C -3.215 173.331 176.600 -0.091 0.000 0.990 285 K CA -1.670 54.602 56.287 -0.025 0.000 0.857 285 K CB 2.795 35.301 32.500 0.009 0.000 1.384 285 K HN -0.305 nan 8.250 nan 0.000 0.446 286 P HA 0.276 nan 4.420 nan 0.000 0.284 286 P C -0.724 176.377 177.300 -0.331 0.000 1.292 286 P CA -0.313 62.521 63.100 -0.443 0.000 0.800 286 P CB -0.048 31.138 31.700 -0.856 0.000 1.188 287 F N -1.832 118.123 119.950 0.009 0.000 2.807 287 F HA -0.150 4.374 4.527 -0.004 0.000 0.297 287 F C 0.864 176.631 175.800 -0.055 0.000 1.024 287 F CA 0.057 58.067 58.000 0.017 0.000 1.008 287 F CB -3.117 35.903 39.000 0.034 0.000 1.142 287 F HN 0.317 nan 8.300 nan 0.000 0.829 288 N N 0.015 118.628 118.700 -0.145 0.000 2.314 288 N HA 0.016 4.754 4.740 -0.004 0.000 0.200 288 N C -0.322 175.029 175.510 -0.265 0.000 1.135 288 N CA 0.341 53.235 53.050 -0.260 0.000 0.835 288 N CB 0.150 38.405 38.487 -0.386 0.000 0.989 288 N HN 0.408 nan 8.380 nan 0.000 0.478 289 Y N 0.484 120.959 120.300 0.290 0.000 2.747 289 Y HA 0.325 4.873 4.550 -0.004 0.000 0.362 289 Y C -1.587 174.471 175.900 0.262 0.000 1.026 289 Y CA -2.664 55.630 58.100 0.323 0.000 1.135 289 Y CB 0.803 39.565 38.460 0.502 0.000 1.175 289 Y HN -0.018 nan 8.280 nan 0.000 0.643 290 P HA -0.171 nan 4.420 nan 0.000 0.220 290 P C 1.164 178.463 177.300 -0.002 0.000 1.148 290 P CA 1.409 64.546 63.100 0.062 0.000 0.803 290 P CB 0.179 31.819 31.700 -0.100 0.000 0.782 291 F N 0.162 120.211 119.950 0.165 0.000 2.661 291 F HA -0.013 4.512 4.527 -0.004 0.000 0.298 291 F C 2.360 178.239 175.800 0.131 0.000 1.137 291 F CA 0.851 58.914 58.000 0.105 0.000 1.454 291 F CB -0.228 38.792 39.000 0.033 0.000 1.103 291 F HN -0.073 nan 8.300 nan 0.000 0.577 292 S N -0.852 115.071 115.700 0.371 0.000 2.456 292 S HA -0.087 4.381 4.470 -0.004 0.000 0.224 292 S C 1.411 176.210 174.600 0.332 0.000 1.035 292 S CA 0.604 59.039 58.200 0.390 0.000 0.940 292 S CB -0.049 63.502 63.200 0.586 0.000 0.799 292 S HN 0.276 nan 8.310 nan 0.000 0.508 293 D N 1.970 122.540 120.400 0.283 0.000 2.234 293 D HA 0.062 4.699 4.640 -0.004 0.000 0.205 293 D C 0.069 176.452 176.300 0.138 0.000 0.962 293 D CA 0.742 54.863 54.000 0.201 0.000 0.855 293 D CB -0.042 40.846 40.800 0.145 0.000 0.951 293 D HN 0.278 nan 8.370 nan 0.000 0.500 294 N N 1.053 119.816 118.700 0.105 0.000 2.569 294 N HA 0.209 4.947 4.740 -0.004 0.000 0.254 294 N C -0.397 175.174 175.510 0.102 0.000 1.004 294 N CA -0.226 52.861 53.050 0.062 0.000 0.904 294 N CB 2.096 40.567 38.487 -0.026 0.000 1.165 294 N HN 0.026 nan 8.380 nan 0.000 0.513 295 L N 3.167 124.463 121.223 0.122 0.000 2.455 295 L HA 0.226 4.564 4.340 -0.004 0.000 0.272 295 L C -1.380 175.563 176.870 0.123 0.000 1.174 295 L CA -1.093 53.830 54.840 0.138 0.000 0.869 295 L CB -0.137 42.006 42.059 0.140 0.000 1.130 295 L HN 0.214 nan 8.230 nan 0.000 0.474 296 P HA 0.133 nan 4.420 nan 0.000 0.276 296 P C -0.395 176.960 177.300 0.091 0.000 1.244 296 P CA -0.556 62.615 63.100 0.117 0.000 0.801 296 P CB 1.241 33.009 31.700 0.114 0.000 1.006 297 D N 0.281 120.724 120.400 0.072 0.000 2.149 297 D HA -0.182 4.455 4.640 -0.004 0.000 0.198 297 D C 1.667 178.002 176.300 0.059 0.000 0.990 297 D CA 1.335 55.370 54.000 0.057 0.000 0.839 297 D CB -0.204 40.620 40.800 0.041 0.000 0.948 297 D HN 0.627 nan 8.370 nan 0.000 0.460 298 E N 0.450 120.684 120.200 0.057 0.000 2.085 298 E HA -0.165 4.182 4.350 -0.004 0.000 0.194 298 E C 1.996 178.658 176.600 0.103 0.000 0.994 298 E CA 0.968 57.403 56.400 0.059 0.000 0.801 298 E CB 0.153 29.879 29.700 0.043 0.000 0.743 298 E HN 0.040 nan 8.360 nan 0.000 0.453 299 V N 0.920 120.913 119.914 0.132 0.000 2.307 299 V HA -0.242 3.875 4.120 -0.004 0.000 0.245 299 V C 2.734 178.983 176.094 0.257 0.000 1.045 299 V CA 2.174 64.621 62.300 0.244 0.000 1.024 299 V CB -0.853 31.079 31.823 0.181 0.000 0.651 299 V HN 0.587 nan 8.190 nan 0.000 0.449 300 T N -1.794 112.853 114.554 0.154 0.000 2.867 300 T HA -0.230 4.118 4.350 -0.004 0.000 0.268 300 T C 1.596 176.321 174.700 0.040 0.000 1.057 300 T CA 1.736 63.900 62.100 0.106 0.000 1.136 300 T CB -0.455 68.459 68.868 0.077 0.000 0.874 300 T HN 0.505 nan 8.240 nan 0.000 0.466 301 D N 1.081 121.500 120.400 0.033 0.000 2.117 301 D HA -0.019 4.619 4.640 -0.004 0.000 0.198 301 D C 2.047 178.314 176.300 -0.057 0.000 0.982 301 D CA 0.833 54.829 54.000 -0.007 0.000 0.828 301 D CB -0.422 40.381 40.800 0.005 0.000 0.967 301 D HN 0.400 nan 8.370 nan 0.000 0.464 302 L N 0.023 121.217 121.223 -0.049 0.000 2.093 302 L HA -0.075 4.262 4.340 -0.004 0.000 0.208 302 L C 2.589 179.175 176.870 -0.474 0.000 1.085 302 L CA 1.055 55.791 54.840 -0.173 0.000 0.755 302 L CB -0.475 41.572 42.059 -0.021 0.000 0.904 302 L HN 0.101 nan 8.230 nan 0.000 0.435 303 A N 0.365 122.882 122.820 -0.504 0.000 1.883 303 A HA -0.294 4.024 4.320 -0.004 0.000 0.217 303 A C 2.042 179.449 177.584 -0.295 0.000 1.186 303 A CA 2.350 54.040 52.037 -0.579 0.000 0.624 303 A CB -0.802 18.114 19.000 -0.141 0.000 0.822 303 A HN 0.506 nan 8.150 nan 0.000 0.444 304 N N -0.403 118.199 118.700 -0.164 0.000 2.142 304 N HA -0.146 4.592 4.740 -0.004 0.000 0.186 304 N C 1.636 177.075 175.510 -0.118 0.000 1.023 304 N CA 1.916 54.902 53.050 -0.107 0.000 0.852 304 N CB -0.238 38.211 38.487 -0.063 0.000 0.998 304 N HN 0.531 nan 8.380 nan 0.000 0.424 305 K N -0.064 120.254 120.400 -0.137 0.000 2.063 305 K HA -0.089 4.229 4.320 -0.004 0.000 0.208 305 K C 2.015 178.531 176.600 -0.140 0.000 1.048 305 K CA 1.366 57.580 56.287 -0.122 0.000 0.928 305 K CB -0.192 32.236 32.500 -0.121 0.000 0.713 305 K HN 0.272 nan 8.250 nan 0.000 0.442 306 I N 0.488 120.931 120.570 -0.213 0.000 2.179 306 I HA -0.275 3.893 4.170 -0.004 0.000 0.242 306 I C 2.303 178.349 176.117 -0.118 0.000 1.088 306 I CA 0.875 62.059 61.300 -0.193 0.000 1.357 306 I CB -0.098 37.718 38.000 -0.306 0.000 1.051 306 I HN 0.095 nan 8.210 nan 0.000 0.409 307 L N -0.443 120.710 121.223 -0.118 0.000 2.084 307 L HA -0.076 4.262 4.340 -0.004 0.000 0.202 307 L C 2.606 179.452 176.870 -0.040 0.000 1.074 307 L CA 1.774 56.580 54.840 -0.057 0.000 0.757 307 L CB -0.504 41.528 42.059 -0.044 0.000 0.918 307 L HN 0.123 nan 8.230 nan 0.000 0.444 308 S N -1.149 114.522 115.700 -0.049 0.000 2.387 308 S HA -0.019 4.449 4.470 -0.004 0.000 0.226 308 S C 1.726 176.306 174.600 -0.032 0.000 1.026 308 S CA 0.986 59.165 58.200 -0.034 0.000 0.972 308 S CB -0.223 62.956 63.200 -0.035 0.000 0.814 308 S HN 0.411 nan 8.310 nan 0.000 0.477 309 L N 0.546 121.743 121.223 -0.044 0.000 2.607 309 L HA 0.341 4.678 4.340 -0.004 0.000 0.228 309 L C 1.581 178.433 176.870 -0.030 0.000 1.123 309 L CA 0.338 55.157 54.840 -0.036 0.000 0.890 309 L CB -0.359 41.673 42.059 -0.044 0.000 1.103 309 L HN 0.497 nan 8.230 nan 0.000 0.468 310 G N 0.692 109.474 108.800 -0.030 0.000 2.179 310 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.257 310 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.257 310 G C 0.133 175.021 174.900 -0.020 0.000 1.010 310 G CA 0.436 45.529 45.100 -0.012 0.000 0.736 310 G HN 0.382 nan 8.290 nan 0.000 0.513 311 D N 0.457 120.825 120.400 -0.055 0.000 2.713 311 D HA 0.426 5.064 4.640 -0.004 0.000 0.229 311 D C 1.787 178.018 176.300 -0.114 0.000 1.136 311 D CA 0.427 54.382 54.000 -0.074 0.000 1.010 311 D CB -0.310 40.437 40.800 -0.088 0.000 1.084 311 D HN 0.237 nan 8.370 nan 0.000 0.495 312 G N 1.968 110.727 108.800 -0.069 0.000 2.470 312 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.220 312 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.220 312 G C 1.393 176.009 174.900 -0.473 0.000 1.121 312 G CA 0.672 45.701 45.100 -0.118 0.000 0.766 312 G HN 0.506 nan 8.290 nan 0.000 0.553 313 K N 0.346 120.533 120.400 -0.354 0.000 2.515 313 K HA 0.156 4.474 4.320 -0.004 0.000 0.196 313 K C 1.644 177.944 176.600 -0.499 0.000 1.038 313 K CA 0.487 56.471 56.287 -0.505 0.000 0.967 313 K CB -0.227 32.173 32.500 -0.167 0.000 0.780 313 K HN 0.339 nan 8.250 nan 0.000 0.483 314 L N 1.334 122.329 121.223 -0.379 0.000 2.591 314 L HA 0.037 4.375 4.340 -0.004 0.000 0.228 314 L C 1.514 178.236 176.870 -0.247 0.000 1.133 314 L CA 0.122 54.806 54.840 -0.259 0.000 0.880 314 L CB -0.286 41.666 42.059 -0.177 0.000 1.033 314 L HN 0.207 nan 8.230 nan 0.000 0.450 315 T N 0.627 114.926 114.554 -0.426 0.000 2.720 315 T HA -0.112 4.236 4.350 -0.004 0.000 0.268 315 T C -0.480 174.172 174.700 -0.080 0.000 1.037 315 T CA 1.402 63.389 62.100 -0.189 0.000 1.144 315 T CB -0.824 67.894 68.868 -0.249 0.000 0.864 315 T HN 0.231 nan 8.240 nan 0.000 0.444 316 P HA 0.001 nan 4.420 nan 0.000 0.215 316 P C 1.537 178.842 177.300 0.008 0.000 1.153 316 P CA 1.232 64.193 63.100 -0.231 0.000 0.853 316 P CB -0.201 31.233 31.700 -0.443 0.000 0.788 317 A N -1.255 121.545 122.820 -0.032 0.000 1.933 317 A HA -0.219 4.099 4.320 -0.004 0.000 0.218 317 A C 2.084 179.751 177.584 0.139 0.000 1.175 317 A CA 1.356 53.415 52.037 0.037 0.000 0.628 317 A CB -1.802 17.196 19.000 -0.003 0.000 0.814 317 A HN 0.122 nan 8.150 nan 0.000 0.444 318 F N 1.195 121.133 119.950 -0.021 0.000 2.113 318 F HA 0.015 4.539 4.527 -0.004 0.000 0.297 318 F C 2.316 178.160 175.800 0.075 0.000 1.103 318 F CA 1.246 59.258 58.000 0.019 0.000 1.248 318 F CB -0.963 38.045 39.000 0.014 0.000 0.999 318 F HN 0.188 nan 8.300 nan 0.000 0.475 319 G N 0.107 108.976 108.800 0.115 0.000 2.442 319 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.219 319 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.219 319 G C 1.783 176.728 174.900 0.075 0.000 1.141 319 G CA 0.941 46.082 45.100 0.068 0.000 0.763 319 G HN 0.438 nan 8.290 nan 0.000 0.554 320 K N 0.646 121.109 120.400 0.105 0.000 2.097 320 K HA 0.113 4.430 4.320 -0.004 0.000 0.205 320 K C 2.706 179.343 176.600 0.061 0.000 1.050 320 K CA 1.229 57.581 56.287 0.108 0.000 0.938 320 K CB -0.316 32.237 32.500 0.088 0.000 0.718 320 K HN 0.188 nan 8.250 nan 0.000 0.442 321 A N 1.154 123.982 122.820 0.014 0.000 1.933 321 A HA -0.194 4.123 4.320 -0.004 0.000 0.218 321 A C 2.014 179.503 177.584 -0.159 0.000 1.175 321 A CA 1.471 53.492 52.037 -0.027 0.000 0.628 321 A CB -0.475 18.560 19.000 0.058 0.000 0.814 321 A HN 0.495 nan 8.150 nan 0.000 0.444 322 Q N -1.907 117.715 119.800 -0.295 0.000 2.079 322 Q HA -0.131 4.207 4.340 -0.004 0.000 0.200 322 Q C 1.904 177.354 176.000 -0.916 0.000 0.974 322 Q CA 1.585 57.033 55.803 -0.591 0.000 0.840 322 Q CB -0.279 28.030 28.738 -0.715 0.000 0.898 322 Q HN 0.774 nan 8.270 nan 0.000 0.430 323 F N 1.000 120.465 119.950 -0.810 0.000 2.146 323 F HA -0.110 4.414 4.527 -0.004 0.000 0.298 323 F C 2.070 177.640 175.800 -0.382 0.000 1.096 323 F CA 1.182 58.867 58.000 -0.525 0.000 1.275 323 F CB -0.287 38.694 39.000 -0.032 0.000 1.008 323 F HN -0.012 nan 8.300 nan 0.000 0.480 324 A N 0.696 123.363 122.820 -0.255 0.000 1.902 324 A HA -0.089 4.228 4.320 -0.004 0.000 0.217 324 A C 2.440 179.748 177.584 -0.460 0.000 1.181 324 A CA 1.843 53.675 52.037 -0.341 0.000 0.623 324 A CB -1.602 17.318 19.000 -0.134 0.000 0.818 324 A HN 0.526 nan 8.150 nan 0.000 0.443 325 A N -0.213 122.383 122.820 -0.374 0.000 1.908 325 A HA 0.129 4.447 4.320 -0.004 0.000 0.218 325 A C 2.502 179.853 177.584 -0.389 0.000 1.181 325 A CA 2.258 54.117 52.037 -0.297 0.000 0.627 325 A CB -0.977 17.933 19.000 -0.150 0.000 0.818 325 A HN 1.037 nan 8.150 nan 0.000 0.445 326 A N 0.074 122.569 122.820 -0.542 0.000 1.872 326 A HA -0.030 4.288 4.320 -0.004 0.000 0.214 326 A C 2.551 179.482 177.584 -1.089 0.000 1.187 326 A CA 2.278 53.898 52.037 -0.695 0.000 0.614 326 A CB -0.947 17.747 19.000 -0.510 0.000 0.826 326 A HN 0.902 nan 8.150 nan 0.000 0.442 327 S N 0.185 114.988 115.700 -1.494 0.000 2.345 327 S HA 0.111 4.578 4.470 -0.004 0.000 0.219 327 S C 2.132 176.094 174.600 -1.062 0.000 1.031 327 S CA 1.202 58.181 58.200 -2.035 0.000 0.984 327 S CB -0.758 61.173 63.200 -2.115 0.000 0.874 327 S HN 0.872 nan 8.310 nan 0.000 0.451 328 A N 1.639 124.004 122.820 -0.759 0.000 2.014 328 A HA 0.335 4.652 4.320 -0.004 0.000 0.218 328 A C 2.269 179.558 177.584 -0.491 0.000 1.163 328 A CA 1.238 52.967 52.037 -0.513 0.000 0.652 328 A CB -1.497 17.255 19.000 -0.413 0.000 0.808 328 A HN 0.638 nan 8.150 nan 0.000 0.449 329 G N -0.264 108.216 108.800 -0.533 0.000 2.408 329 G HA2 -0.068 3.889 3.960 -0.004 0.000 0.217 329 G HA3 -0.068 3.889 3.960 -0.004 0.000 0.217 329 G C 1.394 176.237 174.900 -0.094 0.000 1.150 329 G CA 1.008 45.840 45.100 -0.447 0.000 0.776 329 G HN 0.364 nan 8.290 nan 0.000 0.542 330 L N 0.350 121.485 121.223 -0.147 0.000 2.083 330 L HA -0.003 4.335 4.340 -0.004 0.000 0.209 330 L C 3.019 180.036 176.870 0.244 0.000 1.083 330 L CA 0.838 55.738 54.840 0.099 0.000 0.752 330 L CB -0.327 41.804 42.059 0.120 0.000 0.899 330 L HN 0.091 nan 8.230 nan 0.000 0.433 331 V N -0.713 119.247 119.914 0.076 0.000 2.307 331 V HA -0.273 3.844 4.120 -0.004 0.000 0.245 331 V C 2.640 178.855 176.094 0.201 0.000 1.045 331 V CA 1.604 64.014 62.300 0.184 0.000 1.024 331 V CB -0.990 30.763 31.823 -0.116 0.000 0.651 331 V HN 0.499 nan 8.190 nan 0.000 0.449 332 A N 0.566 123.395 122.820 0.015 0.000 1.940 332 A HA -0.214 4.104 4.320 -0.004 0.000 0.219 332 A C 2.254 179.931 177.584 0.155 0.000 1.176 332 A CA 2.400 54.458 52.037 0.035 0.000 0.631 332 A CB -0.810 18.105 19.000 -0.141 0.000 0.814 332 A HN 0.644 nan 8.150 nan 0.000 0.446 333 T N -4.124 110.556 114.554 0.211 0.000 3.144 333 T HA 0.491 4.839 4.350 -0.004 0.000 0.249 333 T C 0.766 175.521 174.700 0.091 0.000 1.089 333 T CA 0.866 63.086 62.100 0.201 0.000 0.989 333 T CB -0.242 68.790 68.868 0.273 0.000 0.992 333 T HN 1.764 nan 8.240 nan 0.000 0.540 334 A N 0.481 123.345 122.820 0.073 0.000 2.687 334 A HA -0.153 4.164 4.320 -0.004 0.000 0.299 334 A C 1.267 178.650 177.584 -0.335 0.000 1.497 334 A CA 0.797 52.689 52.037 -0.242 0.000 0.751 334 A CB -2.407 16.474 19.000 -0.198 0.000 1.048 334 A HN 0.562 nan 8.150 nan 0.000 0.464 335 S N -1.820 113.831 115.700 -0.082 0.000 2.593 335 S HA 0.242 4.710 4.470 -0.004 0.000 0.236 335 S C 0.890 175.549 174.600 0.099 0.000 0.991 335 S CA 0.364 58.576 58.200 0.021 0.000 0.963 335 S CB -0.294 63.062 63.200 0.258 0.000 0.865 335 S HN 1.158 nan 8.310 nan 0.000 0.488 336 W N 1.507 122.839 121.300 0.053 0.000 2.800 336 W HA 0.347 5.005 4.660 -0.004 0.000 0.249 336 W C -0.122 176.299 176.519 -0.162 0.000 1.294 336 W CA 0.388 57.698 57.345 -0.059 0.000 1.402 336 W CB 0.024 29.424 29.460 -0.100 0.000 1.126 336 W HN 0.055 nan 8.180 nan 0.000 0.652 337 D N 1.322 121.440 120.400 -0.471 0.000 2.336 337 D HA 0.275 4.913 4.640 -0.004 0.000 0.248 337 D C -1.201 174.975 176.300 -0.208 0.000 1.326 337 D CA -0.367 53.465 54.000 -0.280 0.000 0.973 337 D CB 0.221 40.877 40.800 -0.240 0.000 1.255 337 D HN 0.039 nan 8.370 nan 0.000 0.558 338 L N 2.053 123.215 121.223 -0.100 0.000 2.313 338 L HA 0.762 5.100 4.340 -0.004 0.000 0.268 338 L C -0.775 176.153 176.870 0.096 0.000 1.010 338 L CA -1.037 53.781 54.840 -0.036 0.000 0.814 338 L CB 2.135 44.153 42.059 -0.069 0.000 1.304 338 L HN 0.373 nan 8.230 nan 0.000 0.441 339 W N 0.734 121.965 121.300 -0.115 0.000 3.372 339 W HA 0.648 5.306 4.660 -0.003 0.000 0.315 339 W C -0.575 175.867 176.519 -0.129 0.000 1.223 339 W CA -0.056 57.225 57.345 -0.105 0.000 1.202 339 W CB 1.897 31.287 29.460 -0.116 0.000 1.367 339 W HN 0.689 nan 8.180 nan 0.000 0.531 340 G N 1.977 110.171 108.800 -1.010 0.000 2.317 340 G HA2 0.173 4.131 3.960 -0.004 0.000 0.293 340 G HA3 0.173 4.131 3.960 -0.004 0.000 0.293 340 G C -1.770 172.593 174.900 -0.894 0.000 1.287 340 G CA -1.228 43.259 45.100 -1.022 0.000 0.850 340 G HN 0.596 nan 8.290 nan 0.000 0.515 341 W N 1.083 122.112 121.300 -0.452 0.000 2.209 341 W HA 0.310 4.969 4.660 -0.001 0.000 0.344 341 W C 2.182 178.564 176.519 -0.228 0.000 1.285 341 W CA 0.437 57.600 57.345 -0.304 0.000 1.267 341 W CB 0.963 30.303 29.460 -0.200 0.000 1.167 341 W HN 0.815 nan 8.180 nan 0.000 0.574 342 S N 1.322 117.106 115.700 0.139 0.000 2.374 342 S HA -0.371 4.097 4.470 -0.004 0.000 0.227 342 S C 1.685 176.290 174.600 0.008 0.000 1.037 342 S CA 1.801 60.023 58.200 0.037 0.000 1.024 342 S CB -0.518 62.696 63.200 0.023 0.000 0.861 342 S HN 0.678 nan 8.310 nan 0.000 0.456 343 K N 1.620 122.018 120.400 -0.002 0.000 2.209 343 K HA -0.058 4.260 4.320 -0.004 0.000 0.204 343 K C 1.586 178.135 176.600 -0.085 0.000 1.048 343 K CA 1.450 57.703 56.287 -0.056 0.000 0.940 343 K CB -0.509 31.946 32.500 -0.074 0.000 0.729 343 K HN 0.277 nan 8.250 nan 0.000 0.451 344 N N 0.680 119.346 118.700 -0.057 0.000 2.309 344 N HA -0.067 4.671 4.740 -0.004 0.000 0.182 344 N C 1.239 176.701 175.510 -0.079 0.000 1.018 344 N CA 0.883 53.872 53.050 -0.102 0.000 0.876 344 N CB 0.048 38.492 38.487 -0.073 0.000 0.972 344 N HN 0.240 nan 8.380 nan 0.000 0.434 345 L N -0.024 121.214 121.223 0.024 0.000 2.556 345 L HA 0.230 4.568 4.340 -0.004 0.000 0.226 345 L C 1.974 179.099 176.870 0.425 0.000 1.089 345 L CA 0.392 55.348 54.840 0.194 0.000 0.864 345 L CB -0.893 41.337 42.059 0.285 0.000 1.067 345 L HN 0.070 nan 8.230 nan 0.000 0.477 346 L N -0.423 120.910 121.223 0.184 0.000 2.240 346 L HA 0.010 4.348 4.340 -0.004 0.000 0.211 346 L C 0.669 177.642 176.870 0.172 0.000 1.106 346 L CA 0.531 55.444 54.840 0.122 0.000 0.793 346 L CB 0.045 42.061 42.059 -0.072 0.000 0.927 346 L HN 0.074 nan 8.230 nan 0.000 0.446 347 L N -0.002 121.219 121.223 -0.004 0.000 2.265 347 L HA 0.153 4.490 4.340 -0.004 0.000 0.289 347 L C -0.064 176.707 176.870 -0.166 0.000 1.033 347 L CA -0.293 54.415 54.840 -0.220 0.000 0.814 347 L CB 0.622 42.360 42.059 -0.535 0.000 1.203 347 L HN 0.150 nan 8.230 nan 0.000 0.423 348 Y N 1.490 121.852 120.300 0.104 0.000 2.858 348 Y HA 0.484 5.031 4.550 -0.004 0.000 0.270 348 Y C -0.630 175.567 175.900 0.495 0.000 1.063 348 Y CA -0.708 57.576 58.100 0.306 0.000 1.263 348 Y CB 0.094 38.770 38.460 0.360 0.000 1.378 348 Y HN 0.123 nan 8.280 nan 0.000 0.578 349 V N 2.999 123.058 119.914 0.241 0.000 2.407 349 V HA 0.369 4.486 4.120 -0.004 0.000 0.291 349 V C -0.309 175.797 176.094 0.019 0.000 1.018 349 V CA -1.049 61.336 62.300 0.142 0.000 0.842 349 V CB 1.756 33.523 31.823 -0.094 0.000 0.996 349 V HN 0.185 nan 8.190 nan 0.000 0.426 350 K N 6.035 126.404 120.400 -0.052 0.000 2.090 350 K HA 0.438 4.755 4.320 -0.004 0.000 0.249 350 K C -1.665 174.924 176.600 -0.018 0.000 0.995 350 K CA -1.756 54.383 56.287 -0.246 0.000 0.914 350 K CB 1.455 33.793 32.500 -0.270 0.000 1.057 350 K HN 0.325 nan 8.250 nan 0.000 0.462 351 P HA -0.075 nan 4.420 nan 0.000 0.241 351 P C 0.657 178.211 177.300 0.422 0.000 1.191 351 P CA 0.945 64.218 63.100 0.289 0.000 0.771 351 P CB -0.013 31.832 31.700 0.242 0.000 0.929 352 T N -3.185 111.493 114.554 0.207 0.000 3.160 352 T HA -0.004 4.344 4.350 -0.004 0.000 0.257 352 T C 1.061 175.897 174.700 0.227 0.000 1.147 352 T CA 0.221 62.425 62.100 0.172 0.000 1.064 352 T CB -1.388 67.531 68.868 0.084 0.000 0.949 352 T HN 0.229 nan 8.240 nan 0.000 0.526 353 T N 0.853 115.607 114.554 0.335 0.000 2.701 353 T HA 0.357 4.705 4.350 -0.004 0.000 0.303 353 T C 0.301 175.241 174.700 0.400 0.000 1.030 353 T CA -1.012 61.312 62.100 0.373 0.000 1.010 353 T CB 0.234 69.349 68.868 0.411 0.000 1.007 353 T HN 0.167 nan 8.240 nan 0.000 0.532 354 L N 1.469 122.912 121.223 0.367 0.000 2.559 354 L HA 0.214 4.551 4.340 -0.004 0.000 0.274 354 L C 0.398 177.433 176.870 0.275 0.000 1.205 354 L CA 0.211 55.230 54.840 0.299 0.000 0.907 354 L CB -0.162 42.093 42.059 0.326 0.000 1.153 354 L HN 0.512 nan 8.230 nan 0.000 0.490 355 R N 4.838 125.325 120.500 -0.021 0.000 2.316 355 R HA 0.516 4.854 4.340 -0.004 0.000 0.314 355 R C -0.793 175.487 176.300 -0.034 0.000 1.069 355 R CA -0.246 55.589 56.100 -0.442 0.000 0.959 355 R CB 0.427 30.395 30.300 -0.552 0.000 0.987 355 R HN 0.552 nan 8.270 nan 0.000 0.446 356 V N -1.433 118.600 119.914 0.198 0.000 3.114 356 V HA 0.647 4.765 4.120 -0.004 0.000 0.308 356 V C 0.082 176.542 176.094 0.609 0.000 1.168 356 V CA -0.970 61.571 62.300 0.403 0.000 1.015 356 V CB 2.156 34.254 31.823 0.458 0.000 1.050 356 V HN 0.632 nan 8.190 nan 0.000 0.433 357 T N 0.685 115.504 114.554 0.441 0.000 2.897 357 T HA 0.891 5.239 4.350 -0.004 0.000 0.278 357 T C -0.220 174.555 174.700 0.124 0.000 0.981 357 T CA 0.279 62.607 62.100 0.380 0.000 0.973 357 T CB 1.363 70.445 68.868 0.357 0.000 1.092 357 T HN 2.114 nan 8.240 nan 0.000 0.543 358 A N 2.419 125.098 122.820 -0.234 0.000 2.589 358 A HA 0.641 4.959 4.320 -0.004 0.000 0.296 358 A C -0.667 176.705 177.584 -0.352 0.000 1.062 358 A CA -0.999 50.891 52.037 -0.246 0.000 0.686 358 A CB 1.251 19.957 19.000 -0.490 0.000 1.282 358 A HN 0.918 nan 8.150 nan 0.000 0.404 359 N N 0.508 119.027 118.700 -0.302 0.000 2.491 359 N HA 0.804 5.542 4.740 -0.004 0.000 0.279 359 N C 0.017 175.430 175.510 -0.161 0.000 1.236 359 N CA -0.019 52.877 53.050 -0.257 0.000 0.982 359 N CB 1.292 39.668 38.487 -0.185 0.000 1.194 359 N HN 1.487 nan 8.380 nan 0.000 0.582 360 G N -1.803 106.804 108.800 -0.322 0.000 2.691 360 G HA2 0.528 4.486 3.960 -0.004 0.000 0.298 360 G HA3 0.528 4.486 3.960 -0.004 0.000 0.298 360 G C -2.329 172.145 174.900 -0.710 0.000 1.471 360 G CA -0.697 44.253 45.100 -0.250 0.000 0.912 360 G HN 0.443 nan 8.290 nan 0.000 0.553 361 Y N -0.194 120.142 120.300 0.060 0.000 2.544 361 Y HA 0.715 5.263 4.550 -0.004 0.000 0.342 361 Y C 0.275 175.971 175.900 -0.340 0.000 1.062 361 Y CA -0.815 57.208 58.100 -0.129 0.000 1.023 361 Y CB 2.629 40.974 38.460 -0.190 0.000 1.308 361 Y HN 0.902 nan 8.280 nan 0.000 0.457 362 A N 1.794 124.298 122.820 -0.527 0.000 2.288 362 A HA 0.761 5.079 4.320 -0.004 0.000 0.320 362 A C -1.349 175.763 177.584 -0.786 0.000 1.217 362 A CA -0.683 50.677 52.037 -1.129 0.000 0.840 362 A CB 0.615 18.676 19.000 -1.564 0.000 1.179 362 A HN 0.510 nan 8.150 nan 0.000 0.504 363 V N 4.449 123.862 119.914 -0.836 0.000 2.313 363 V HA 0.230 4.347 4.120 -0.004 0.000 0.278 363 V C -0.512 175.099 176.094 -0.805 0.000 1.017 363 V CA -0.348 61.443 62.300 -0.848 0.000 0.823 363 V CB 0.738 31.908 31.823 -1.088 0.000 1.010 363 V HN 0.759 nan 8.190 nan 0.000 0.443 364 L N 4.890 125.645 121.223 -0.780 0.000 2.367 364 L HA 0.676 5.013 4.340 -0.004 0.000 0.275 364 L C 0.463 176.695 176.870 -1.063 0.000 1.129 364 L CA 1.221 55.621 54.840 -0.735 0.000 0.839 364 L CB 1.322 43.051 42.059 -0.550 0.000 1.133 364 L HN 0.818 nan 8.230 nan 0.000 0.453 365 T N 1.420 115.510 114.554 -0.773 0.000 2.677 365 T HA 0.429 4.777 4.350 -0.004 0.000 0.305 365 T C -1.109 173.448 174.700 -0.240 0.000 1.569 365 T CA -0.912 60.689 62.100 -0.832 0.000 0.984 365 T CB 0.933 69.404 68.868 -0.662 0.000 1.629 365 T HN 0.598 nan 8.240 nan 0.000 0.494 366 R N 1.672 122.168 120.500 -0.006 0.000 2.590 366 R HA 0.429 4.767 4.340 -0.004 0.000 0.274 366 R C 1.600 177.918 176.300 0.030 0.000 1.061 366 R CA 0.415 56.580 56.100 0.110 0.000 1.081 366 R CB 0.243 30.645 30.300 0.171 0.000 0.984 366 R HN 0.710 nan 8.270 nan 0.000 0.448 367 R N 2.620 123.140 120.500 0.034 0.000 2.119 367 R HA -0.247 4.090 4.340 -0.004 0.000 0.246 367 R C 1.245 177.571 176.300 0.043 0.000 1.146 367 R CA 2.389 58.504 56.100 0.024 0.000 0.962 367 R CB -0.239 30.074 30.300 0.022 0.000 0.863 367 R HN 0.918 nan 8.270 nan 0.000 0.442 368 E N -0.547 119.686 120.200 0.055 0.000 2.333 368 E HA -0.168 4.179 4.350 -0.004 0.000 0.198 368 E C 0.676 177.322 176.600 0.076 0.000 1.007 368 E CA 1.048 57.486 56.400 0.063 0.000 0.845 368 E CB -0.183 29.554 29.700 0.061 0.000 0.766 368 E HN 0.319 nan 8.360 nan 0.000 0.507 369 N N 0.659 119.408 118.700 0.082 0.000 2.336 369 N HA 0.030 4.767 4.740 -0.004 0.000 0.189 369 N C 1.438 177.004 175.510 0.093 0.000 1.113 369 N CA 0.120 53.240 53.050 0.117 0.000 0.858 369 N CB 0.661 39.260 38.487 0.187 0.000 0.970 369 N HN 0.066 nan 8.380 nan 0.000 0.471 370 V N 0.814 120.761 119.914 0.056 0.000 2.287 370 V HA -0.265 3.853 4.120 -0.004 0.000 0.248 370 V C 2.512 178.649 176.094 0.071 0.000 1.053 370 V CA 1.644 63.962 62.300 0.030 0.000 1.027 370 V CB -0.406 31.455 31.823 0.064 0.000 0.646 370 V HN 0.236 nan 8.190 nan 0.000 0.447 371 Q N 0.308 120.181 119.800 0.121 0.000 2.096 371 Q HA -0.242 4.095 4.340 -0.004 0.000 0.204 371 Q C 2.322 178.414 176.000 0.153 0.000 0.982 371 Q CA 2.190 58.083 55.803 0.148 0.000 0.850 371 Q CB -0.458 28.370 28.738 0.151 0.000 0.901 371 Q HN 0.564 nan 8.270 nan 0.000 0.422 372 R N -0.916 119.676 120.500 0.154 0.000 2.091 372 R HA -0.143 4.194 4.340 -0.004 0.000 0.238 372 R C 2.011 178.482 176.300 0.285 0.000 1.136 372 R CA 1.681 57.893 56.100 0.187 0.000 0.959 372 R CB -0.374 30.024 30.300 0.164 0.000 0.856 372 R HN 0.247 nan 8.270 nan 0.000 0.437 373 V N 1.452 121.535 119.914 0.282 0.000 2.287 373 V HA -0.271 3.847 4.120 -0.004 0.000 0.248 373 V C 2.409 178.676 176.094 0.289 0.000 1.053 373 V CA 1.874 64.370 62.300 0.327 0.000 1.027 373 V CB -0.383 31.410 31.823 -0.049 0.000 0.646 373 V HN 0.357 nan 8.190 nan 0.000 0.447 374 L N 0.240 121.537 121.223 0.123 0.000 2.027 374 L HA -0.188 4.149 4.340 -0.004 0.000 0.206 374 L C 2.536 179.508 176.870 0.171 0.000 1.074 374 L CA 2.074 56.953 54.840 0.064 0.000 0.745 374 L CB -0.870 41.163 42.059 -0.043 0.000 0.898 374 L HN 0.490 nan 8.230 nan 0.000 0.433 375 N N 0.465 119.292 118.700 0.213 0.000 2.120 375 N HA -0.218 4.520 4.740 -0.004 0.000 0.188 375 N C 1.660 177.318 175.510 0.247 0.000 1.024 375 N CA 1.439 54.623 53.050 0.223 0.000 0.852 375 N CB 0.109 38.715 38.487 0.199 0.000 1.003 375 N HN 0.442 nan 8.380 nan 0.000 0.424 376 E N -0.361 120.036 120.200 0.328 0.000 2.077 376 E HA -0.180 4.167 4.350 -0.004 0.000 0.193 376 E C 1.788 178.679 176.600 0.484 0.000 0.989 376 E CA 1.025 57.672 56.400 0.412 0.000 0.800 376 E CB -0.277 29.703 29.700 0.466 0.000 0.746 376 E HN 0.372 nan 8.360 nan 0.000 0.452 377 F N 1.347 121.570 119.950 0.455 0.000 2.113 377 F HA -0.189 4.336 4.527 -0.003 0.000 0.297 377 F C 2.127 178.022 175.800 0.158 0.000 1.103 377 F CA 1.011 59.226 58.000 0.359 0.000 1.248 377 F CB -0.374 38.827 39.000 0.334 0.000 0.999 377 F HN -0.225 nan 8.300 nan 0.000 0.475 378 V N 0.091 120.002 119.914 -0.005 0.000 2.343 378 V HA -0.322 3.796 4.120 -0.004 0.000 0.247 378 V C 2.340 178.446 176.094 0.020 0.000 1.051 378 V CA 2.437 64.721 62.300 -0.027 0.000 1.036 378 V CB -1.100 30.749 31.823 0.042 0.000 0.654 378 V HN 0.463 nan 8.190 nan 0.000 0.451 379 T N -0.223 114.360 114.554 0.048 0.000 2.777 379 T HA -0.179 4.169 4.350 -0.004 0.000 0.266 379 T C 1.669 176.298 174.700 -0.119 0.000 1.040 379 T CA 1.889 64.005 62.100 0.027 0.000 1.141 379 T CB -0.364 68.552 68.868 0.081 0.000 0.868 379 T HN 0.459 nan 8.240 nan 0.000 0.444 380 F N 0.793 120.486 119.950 -0.428 0.000 2.113 380 F HA -0.062 4.462 4.527 -0.004 0.000 0.297 380 F C 2.179 177.650 175.800 -0.548 0.000 1.103 380 F CA 0.808 58.385 58.000 -0.705 0.000 1.248 380 F CB -0.528 37.485 39.000 -1.645 0.000 0.999 380 F HN 0.145 nan 8.300 nan 0.000 0.475 381 Y N 1.245 121.172 120.300 -0.621 0.000 2.128 381 Y HA -0.277 4.271 4.550 -0.004 0.000 0.284 381 Y C 2.508 178.166 175.900 -0.403 0.000 1.154 381 Y CA 2.176 59.949 58.100 -0.546 0.000 1.149 381 Y CB -0.776 37.262 38.460 -0.703 0.000 0.976 381 Y HN 0.117 nan 8.280 nan 0.000 0.505 382 Q N -0.006 119.560 119.800 -0.390 0.000 2.084 382 Q HA -0.177 4.161 4.340 -0.004 0.000 0.202 382 Q C 2.559 178.334 176.000 -0.376 0.000 0.978 382 Q CA 1.578 57.151 55.803 -0.384 0.000 0.844 382 Q CB -0.825 27.859 28.738 -0.089 0.000 0.898 382 Q HN 0.627 nan 8.270 nan 0.000 0.426 383 A N 1.048 123.647 122.820 -0.369 0.000 1.930 383 A HA -0.155 4.163 4.320 -0.004 0.000 0.217 383 A C 2.078 179.418 177.584 -0.407 0.000 1.175 383 A CA 0.989 52.821 52.037 -0.343 0.000 0.627 383 A CB -0.181 18.615 19.000 -0.340 0.000 0.815 383 A HN 0.111 nan 8.150 nan 0.000 0.443 384 R N -0.424 119.721 120.500 -0.593 0.000 2.073 384 R HA -0.020 4.318 4.340 -0.004 0.000 0.229 384 R C 2.095 178.338 176.300 -0.095 0.000 1.120 384 R CA 1.246 57.092 56.100 -0.424 0.000 0.967 384 R CB -1.456 28.410 30.300 -0.724 0.000 0.862 384 R HN 0.402 nan 8.270 nan 0.000 0.436 385 V N 1.825 121.552 119.914 -0.311 0.000 2.332 385 V HA -0.272 3.846 4.120 -0.004 0.000 0.248 385 V C 2.417 178.404 176.094 -0.178 0.000 1.055 385 V CA 1.778 63.860 62.300 -0.363 0.000 1.038 385 V CB -0.444 30.915 31.823 -0.774 0.000 0.651 385 V HN 0.375 nan 8.190 nan 0.000 0.450 386 Q N -0.523 119.166 119.800 -0.185 0.000 2.124 386 Q HA -0.152 4.185 4.340 -0.004 0.000 0.202 386 Q C 2.418 178.363 176.000 -0.092 0.000 0.977 386 Q CA 1.646 57.388 55.803 -0.102 0.000 0.850 386 Q CB -0.372 28.304 28.738 -0.102 0.000 0.901 386 Q HN 0.689 nan 8.270 nan 0.000 0.429 387 A N 0.047 122.813 122.820 -0.091 0.000 1.902 387 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 387 A C 1.650 179.157 177.584 -0.128 0.000 1.181 387 A CA 1.179 53.151 52.037 -0.107 0.000 0.623 387 A CB -0.679 18.251 19.000 -0.117 0.000 0.818 387 A HN 0.352 nan 8.150 nan 0.000 0.443 388 Y N -0.308 119.877 120.300 -0.191 0.000 2.263 388 Y HA -0.170 4.378 4.550 -0.004 0.000 0.292 388 Y C 2.663 178.349 175.900 -0.357 0.000 1.130 388 Y CA 1.646 59.598 58.100 -0.246 0.000 1.179 388 Y CB -0.396 37.948 38.460 -0.194 0.000 0.998 388 Y HN 0.511 nan 8.280 nan 0.000 0.532 389 Q N 0.105 119.771 119.800 -0.223 0.000 2.167 389 Q HA -0.288 4.049 4.340 -0.004 0.000 0.202 389 Q C 2.153 177.997 176.000 -0.261 0.000 0.970 389 Q CA 1.559 57.117 55.803 -0.408 0.000 0.855 389 Q CB -0.047 28.558 28.738 -0.223 0.000 0.911 389 Q HN 0.410 nan 8.270 nan 0.000 0.438 390 Q N 0.623 120.315 119.800 -0.179 0.000 2.181 390 Q HA -0.186 4.152 4.340 -0.004 0.000 0.205 390 Q C 1.124 177.027 176.000 -0.161 0.000 0.980 390 Q CA 1.891 57.609 55.803 -0.141 0.000 0.862 390 Q CB 0.099 28.761 28.738 -0.126 0.000 0.905 390 Q HN 0.514 nan 8.270 nan 0.000 0.429 391 Q N -1.471 118.196 119.800 -0.223 0.000 2.320 391 Q HA 0.244 4.581 4.340 -0.004 0.000 0.201 391 Q C 0.528 176.399 176.000 -0.215 0.000 0.910 391 Q CA 0.333 55.997 55.803 -0.232 0.000 0.946 391 Q CB 0.546 29.083 28.738 -0.335 0.000 1.062 391 Q HN 0.520 nan 8.270 nan 0.000 0.503 392 G N 1.726 110.396 108.800 -0.216 0.000 2.143 392 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.248 392 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.248 392 G C -0.158 174.629 174.900 -0.187 0.000 0.991 392 G CA -0.047 44.967 45.100 -0.142 0.000 0.689 392 G HN 0.244 nan 8.290 nan 0.000 0.522 393 R N -1.146 119.126 120.500 -0.381 0.000 2.532 393 R HA 0.640 4.978 4.340 -0.004 0.000 0.295 393 R C -0.933 175.092 176.300 -0.458 0.000 0.968 393 R CA -0.777 55.165 56.100 -0.263 0.000 0.916 393 R CB 1.060 31.158 30.300 -0.336 0.000 1.124 393 R HN 0.205 nan 8.270 nan 0.000 0.463 394 Y N 2.006 122.330 120.300 0.040 0.000 2.490 394 Y HA 0.211 4.759 4.550 -0.004 0.000 0.346 394 Y C -1.606 174.266 175.900 -0.047 0.000 1.023 394 Y CA -1.715 56.392 58.100 0.012 0.000 1.142 394 Y CB 1.064 39.537 38.460 0.021 0.000 1.126 394 Y HN 0.554 nan 8.280 nan 0.000 0.647 395 P HA -0.137 nan 4.420 nan 0.000 0.218 395 P C 0.325 177.439 177.300 -0.310 0.000 1.149 395 P CA 1.163 64.125 63.100 -0.231 0.000 0.817 395 P CB 0.552 31.953 31.700 -0.498 0.000 0.785 396 M N 1.520 120.881 119.600 -0.399 0.000 2.047 396 M HA 0.182 4.659 4.480 -0.004 0.000 0.342 396 M C 0.158 176.454 176.300 -0.006 0.000 1.058 396 M CA -0.363 54.772 55.300 -0.276 0.000 0.991 396 M CB 0.545 32.897 32.600 -0.414 0.000 1.474 396 M HN -0.184 nan 8.290 nan 0.000 0.419 397 N N 1.002 119.774 118.700 0.120 0.000 2.177 397 N HA 0.328 5.066 4.740 -0.004 0.000 0.218 397 N C 0.252 175.921 175.510 0.265 0.000 1.182 397 N CA -0.351 52.874 53.050 0.291 0.000 0.882 397 N CB 0.569 39.312 38.487 0.427 0.000 1.052 397 N HN 0.521 nan 8.380 nan 0.000 0.519 398 G N 0.171 109.076 108.800 0.176 0.000 2.667 398 G HA2 0.623 4.581 3.960 -0.004 0.000 0.310 398 G HA3 0.623 4.581 3.960 -0.004 0.000 0.310 398 G C -2.959 172.001 174.900 0.100 0.000 1.259 398 G CA -1.815 43.387 45.100 0.170 0.000 1.019 398 G HN -0.012 nan 8.290 nan 0.000 0.496 399 P HA 0.318 nan 4.420 nan 0.000 0.278 399 P C -0.332 176.942 177.300 -0.042 0.000 1.258 399 P CA -0.379 62.694 63.100 -0.045 0.000 0.811 399 P CB 1.722 33.290 31.700 -0.220 0.000 1.063 400 V N 2.025 121.888 119.914 -0.085 0.000 2.583 400 V HA 0.138 4.256 4.120 -0.004 0.000 0.287 400 V C 0.693 176.837 176.094 0.083 0.000 1.051 400 V CA 0.233 62.520 62.300 -0.020 0.000 1.010 400 V CB 0.186 32.012 31.823 0.006 0.000 0.988 400 V HN 0.526 nan 8.190 nan 0.000 0.478 401 E N 4.990 125.234 120.200 0.073 0.000 2.248 401 E HA 0.610 4.958 4.350 -0.004 0.000 0.267 401 E C -1.258 175.390 176.600 0.080 0.000 0.877 401 E CA -0.597 55.859 56.400 0.094 0.000 0.759 401 E CB 2.820 32.570 29.700 0.082 0.000 1.182 401 E HN 0.487 nan 8.360 nan 0.000 0.418 402 I N 2.581 123.228 120.570 0.128 0.000 2.466 402 I HA 0.454 4.622 4.170 -0.004 0.000 0.289 402 I C -0.248 176.005 176.117 0.228 0.000 1.026 402 I CA -0.536 60.801 61.300 0.062 0.000 1.078 402 I CB 1.635 39.572 38.000 -0.105 0.000 1.249 402 I HN 0.288 nan 8.210 nan 0.000 0.429 403 R N 4.147 124.793 120.500 0.244 0.000 2.836 403 R HA 0.873 5.211 4.340 -0.004 0.000 0.269 403 R C -1.689 174.843 176.300 0.387 0.000 1.010 403 R CA -0.997 55.322 56.100 0.366 0.000 0.930 403 R CB 3.031 33.508 30.300 0.294 0.000 1.218 403 R HN 0.275 nan 8.270 nan 0.000 0.473 404 V N 0.793 120.949 119.914 0.404 0.000 2.733 404 V HA 0.495 4.613 4.120 -0.004 0.000 0.306 404 V C -0.357 175.916 176.094 0.299 0.000 1.084 404 V CA -0.717 61.773 62.300 0.317 0.000 0.905 404 V CB 2.029 34.020 31.823 0.280 0.000 1.010 404 V HN 1.053 nan 8.190 nan 0.000 0.424 405 T N 0.827 115.549 114.554 0.280 0.000 2.864 405 T HA 0.828 5.175 4.350 -0.004 0.000 0.289 405 T C 0.325 175.116 174.700 0.152 0.000 1.082 405 T CA -0.140 62.112 62.100 0.254 0.000 1.009 405 T CB 1.833 70.919 68.868 0.363 0.000 1.234 405 T HN 0.983 nan 8.240 nan 0.000 0.526 406 G N -0.328 108.577 108.800 0.174 0.000 2.553 406 G HA2 0.579 4.537 3.960 -0.004 0.000 0.278 406 G HA3 0.579 4.537 3.960 -0.004 0.000 0.278 406 G C -0.405 174.568 174.900 0.120 0.000 1.349 406 G CA -1.076 44.101 45.100 0.128 0.000 1.037 406 G HN 0.817 nan 8.290 nan 0.000 0.508 407 L N -0.979 120.302 121.223 0.097 0.000 2.400 407 L HA 0.307 4.645 4.340 -0.004 0.000 0.264 407 L C -0.302 176.635 176.870 0.112 0.000 1.061 407 L CA -0.885 54.004 54.840 0.081 0.000 0.799 407 L CB 1.190 43.284 42.059 0.058 0.000 1.240 407 L HN 0.302 nan 8.230 nan 0.000 0.461 408 D N 1.022 121.488 120.400 0.109 0.000 2.688 408 D HA 0.045 4.683 4.640 -0.004 0.000 0.228 408 D C -0.419 175.938 176.300 0.096 0.000 1.116 408 D CA 0.164 54.230 54.000 0.110 0.000 1.023 408 D CB -0.235 40.638 40.800 0.122 0.000 1.100 408 D HN 0.299 nan 8.370 nan 0.000 0.487 409 D N 1.497 121.953 120.400 0.094 0.000 2.339 409 D HA 0.066 4.704 4.640 -0.004 0.000 0.241 409 D C -1.483 174.861 176.300 0.074 0.000 1.183 409 D CA -2.094 51.956 54.000 0.083 0.000 0.859 409 D CB 1.618 42.471 40.800 0.089 0.000 1.067 409 D HN 0.060 nan 8.370 nan 0.000 0.484 410 P HA -0.119 nan 4.420 nan 0.000 0.234 410 P C 0.983 178.313 177.300 0.050 0.000 1.167 410 P CA 0.515 63.648 63.100 0.056 0.000 0.763 410 P CB 0.058 31.791 31.700 0.054 0.000 0.835 411 S N -0.370 115.362 115.700 0.053 0.000 2.507 411 S HA -0.072 4.396 4.470 -0.004 0.000 0.235 411 S C 1.618 176.247 174.600 0.050 0.000 0.988 411 S CA 0.578 58.808 58.200 0.049 0.000 0.944 411 S CB -0.867 62.364 63.200 0.050 0.000 0.762 411 S HN 0.254 nan 8.310 nan 0.000 0.526 412 E N 1.172 121.405 120.200 0.055 0.000 2.478 412 E HA 0.310 4.658 4.350 -0.004 0.000 0.194 412 E C 0.560 177.176 176.600 0.026 0.000 1.045 412 E CA 0.153 56.580 56.400 0.046 0.000 0.868 412 E CB 0.181 29.916 29.700 0.058 0.000 0.885 412 E HN 0.676 nan 8.360 nan 0.000 0.505 413 A N 1.274 124.112 122.820 0.030 0.000 2.363 413 A HA 0.480 4.798 4.320 -0.004 0.000 0.270 413 A C 0.518 178.114 177.584 0.020 0.000 1.121 413 A CA -0.158 51.893 52.037 0.022 0.000 0.800 413 A CB 0.524 19.541 19.000 0.030 0.000 1.052 413 A HN 0.183 nan 8.150 nan 0.000 0.493 414 A N 2.995 125.822 122.820 0.012 0.000 3.029 414 A HA 0.503 4.821 4.320 -0.004 0.000 0.251 414 A C 0.158 177.750 177.584 0.014 0.000 1.749 414 A CA 0.271 52.315 52.037 0.011 0.000 1.386 414 A CB -1.417 17.586 19.000 0.004 0.000 1.043 414 A HN 1.639 nan 8.150 nan 0.000 0.638 415 L N -3.036 118.199 121.223 0.019 0.000 2.838 415 L HA 0.723 5.061 4.340 -0.004 0.000 0.266 415 L C -0.567 176.317 176.870 0.023 0.000 1.040 415 L CA -0.806 54.045 54.840 0.020 0.000 0.906 415 L CB 1.426 43.498 42.059 0.022 0.000 1.501 415 L HN 0.016 nan 8.230 nan 0.000 0.407 416 S N 0.121 115.834 115.700 0.022 0.000 2.499 416 S HA 0.641 5.109 4.470 -0.004 0.000 0.279 416 S C 0.870 175.486 174.600 0.027 0.000 1.219 416 S CA 0.678 58.892 58.200 0.024 0.000 1.062 416 S CB 0.660 63.872 63.200 0.020 0.000 0.978 416 S HN 2.218 nan 8.310 nan 0.000 0.489 417 G N 3.094 111.912 108.800 0.029 0.000 2.136 417 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.242 417 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.242 417 G C 0.564 175.487 174.900 0.038 0.000 0.989 417 G CA -0.080 45.040 45.100 0.033 0.000 0.682 417 G HN 1.349 nan 8.290 nan 0.000 0.522 418 G N -0.718 108.105 108.800 0.039 0.000 2.491 418 G HA2 0.594 4.551 3.960 -0.004 0.000 0.238 418 G HA3 0.594 4.551 3.960 -0.004 0.000 0.238 418 G C 0.557 175.485 174.900 0.047 0.000 1.277 418 G CA 0.533 45.659 45.100 0.043 0.000 0.851 418 G HN 1.683 nan 8.290 nan 0.000 0.573 419 V N -0.100 119.844 119.914 0.051 0.000 2.732 419 V HA 0.864 4.982 4.120 -0.004 0.000 0.310 419 V C 0.596 176.725 176.094 0.059 0.000 1.053 419 V CA -0.776 61.556 62.300 0.054 0.000 0.957 419 V CB 1.215 33.071 31.823 0.056 0.000 1.018 419 V HN 1.231 nan 8.190 nan 0.000 0.452 420 A N 4.092 126.952 122.820 0.066 0.000 2.407 420 A HA 0.695 5.013 4.320 -0.004 0.000 0.248 420 A C -2.334 175.301 177.584 0.085 0.000 1.082 420 A CA -1.448 50.636 52.037 0.080 0.000 0.785 420 A CB -0.480 18.574 19.000 0.091 0.000 1.020 420 A HN 0.849 nan 8.150 nan 0.000 0.489 421 P HA 0.168 nan 4.420 nan 0.000 0.267 421 P C 0.617 177.990 177.300 0.122 0.000 1.209 421 P CA 0.621 63.774 63.100 0.089 0.000 0.763 421 P CB 0.929 32.692 31.700 0.104 0.000 0.816 422 A N 4.126 126.996 122.820 0.084 0.000 2.019 422 A HA -0.090 4.228 4.320 -0.004 0.000 0.219 422 A C 1.424 179.095 177.584 0.145 0.000 1.164 422 A CA 1.458 53.559 52.037 0.107 0.000 0.644 422 A CB -0.822 18.193 19.000 0.025 0.000 0.805 422 A HN 0.566 nan 8.150 nan 0.000 0.449 423 L N -0.715 120.546 121.223 0.062 0.000 2.959 423 L HA 0.191 4.529 4.340 -0.004 0.000 0.259 423 L C 0.814 177.889 176.870 0.342 0.000 1.185 423 L CA -0.226 54.574 54.840 -0.067 0.000 0.998 423 L CB 0.519 42.416 42.059 -0.269 0.000 1.337 423 L HN 0.248 nan 8.230 nan 0.000 0.555 424 S N 0.448 116.381 115.700 0.388 0.000 2.564 424 S HA 0.322 4.790 4.470 -0.004 0.000 0.278 424 S C 1.491 176.385 174.600 0.491 0.000 1.333 424 S CA 0.246 58.699 58.200 0.421 0.000 1.048 424 S CB 1.595 64.958 63.200 0.271 0.000 0.900 424 S HN 0.326 nan 8.310 nan 0.000 0.505 425 A N 4.640 127.669 122.820 0.349 0.000 2.070 425 A HA 0.005 4.323 4.320 -0.004 0.000 0.220 425 A C 1.553 179.100 177.584 -0.062 0.000 1.159 425 A CA 1.270 53.351 52.037 0.074 0.000 0.656 425 A CB -0.574 18.380 19.000 -0.077 0.000 0.800 425 A HN 0.983 nan 8.150 nan 0.000 0.453 426 I N -2.792 117.812 120.570 0.058 0.000 3.816 426 I HA 0.312 4.480 4.170 -0.004 0.000 0.334 426 I C 0.290 176.441 176.117 0.057 0.000 1.551 426 I CA -0.491 60.798 61.300 -0.019 0.000 1.153 426 I CB -1.171 36.840 38.000 0.018 0.000 1.197 426 I HN 0.180 nan 8.210 nan 0.000 0.439 427 R N 3.005 123.572 120.500 0.112 0.000 2.623 427 R HA 0.278 4.616 4.340 -0.004 0.000 0.271 427 R C -2.278 174.067 176.300 0.076 0.000 1.043 427 R CA -0.798 55.380 56.100 0.130 0.000 1.083 427 R CB 0.411 30.839 30.300 0.214 0.000 0.974 427 R HN 0.081 nan 8.270 nan 0.000 0.436 428 P HA 0.061 nan 4.420 nan 0.000 0.271 428 P C -0.964 176.385 177.300 0.082 0.000 1.233 428 P CA -0.033 63.117 63.100 0.082 0.000 0.789 428 P CB 0.544 32.289 31.700 0.075 0.000 0.951 429 R N 2.340 122.902 120.500 0.103 0.000 2.272 429 R HA 0.239 4.576 4.340 -0.004 0.000 0.323 429 R C -1.980 174.316 176.300 -0.008 0.000 1.002 429 R CA -1.966 54.179 56.100 0.076 0.000 0.900 429 R CB 0.535 30.941 30.300 0.176 0.000 1.151 429 R HN 0.339 nan 8.270 nan 0.000 0.507 430 P HA -0.186 nan 4.420 nan 0.000 0.217 430 P C 0.701 177.914 177.300 -0.145 0.000 1.148 430 P CA 1.265 64.330 63.100 -0.058 0.000 0.828 430 P CB 0.320 31.998 31.700 -0.037 0.000 0.783 431 D N -2.880 117.387 120.400 -0.222 0.000 2.347 431 D HA -0.134 4.504 4.640 -0.004 0.000 0.215 431 D C 0.319 176.159 176.300 -0.766 0.000 0.976 431 D CA 1.055 54.798 54.000 -0.429 0.000 0.884 431 D CB -0.706 39.836 40.800 -0.431 0.000 0.915 431 D HN 0.280 nan 8.370 nan 0.000 0.526 432 H N 0.408 119.226 119.070 -0.420 0.000 2.429 432 H HA 0.192 4.746 4.556 -0.004 0.000 0.231 432 H C -1.739 173.386 175.328 -0.339 0.000 1.416 432 H CA -1.187 54.480 56.048 -0.635 0.000 1.443 432 H CB 1.701 30.504 29.762 -1.599 0.000 1.591 432 H HN 0.065 nan 8.280 nan 0.000 0.507 433 P HA -0.162 nan 4.420 nan 0.000 0.222 433 P C 1.332 178.642 177.300 0.017 0.000 1.147 433 P CA 1.019 64.100 63.100 -0.033 0.000 0.790 433 P CB 0.453 32.127 31.700 -0.043 0.000 0.780 434 E N -1.309 118.896 120.200 0.007 0.000 2.427 434 E HA -0.129 4.218 4.350 -0.004 0.000 0.196 434 E C 0.007 176.739 176.600 0.220 0.000 1.028 434 E CA 0.297 56.747 56.400 0.083 0.000 0.864 434 E CB -0.639 29.108 29.700 0.078 0.000 0.813 434 E HN 0.210 nan 8.360 nan 0.000 0.514 435 W N 3.488 124.797 121.300 0.015 0.000 2.437 435 W HA 0.199 4.856 4.660 -0.005 0.000 0.312 435 W C 0.576 177.071 176.519 -0.040 0.000 1.242 435 W CA -0.742 56.577 57.345 -0.044 0.000 1.340 435 W CB 0.134 29.543 29.460 -0.085 0.000 1.327 435 W HN 0.162 nan 8.180 nan 0.000 0.476 436 N N 1.509 120.293 118.700 0.141 0.000 2.184 436 N HA 0.129 4.866 4.740 -0.004 0.000 0.234 436 N C -0.792 174.728 175.510 0.017 0.000 1.282 436 N CA -0.046 53.048 53.050 0.074 0.000 0.877 436 N CB -0.189 38.334 38.487 0.060 0.000 1.184 436 N HN 0.023 nan 8.380 nan 0.000 0.510 437 V N -3.745 116.149 119.914 -0.032 0.000 3.159 437 V HA 1.011 5.129 4.120 -0.004 0.000 0.308 437 V C -1.256 174.722 176.094 -0.193 0.000 1.190 437 V CA -1.194 61.060 62.300 -0.077 0.000 1.037 437 V CB 1.443 33.229 31.823 -0.062 0.000 1.060 437 V HN 0.224 nan 8.190 nan 0.000 0.437 438 A N 1.795 124.475 122.820 -0.233 0.000 2.356 438 A HA 0.861 5.179 4.320 -0.004 0.000 0.310 438 A C -0.833 176.463 177.584 -0.479 0.000 1.075 438 A CA -0.687 51.061 52.037 -0.482 0.000 0.746 438 A CB 1.759 20.355 19.000 -0.674 0.000 1.221 438 A HN 1.446 nan 8.150 nan 0.000 0.443 439 V N 2.205 121.782 119.914 -0.562 0.000 2.370 439 V HA 0.286 4.403 4.120 -0.004 0.000 0.279 439 V C -0.855 174.923 176.094 -0.528 0.000 1.029 439 V CA -0.246 61.805 62.300 -0.414 0.000 0.870 439 V CB 0.547 32.114 31.823 -0.426 0.000 0.984 439 V HN 0.858 nan 8.190 nan 0.000 0.451 440 W N 5.609 126.767 121.300 -0.236 0.000 2.338 440 W HA 0.677 5.334 4.660 -0.005 0.000 0.307 440 W C -0.345 176.039 176.519 -0.226 0.000 1.167 440 W CA -0.396 56.824 57.345 -0.208 0.000 1.208 440 W CB 0.919 30.315 29.460 -0.107 0.000 1.228 440 W HN 0.324 nan 8.180 nan 0.000 0.499 441 L N 4.568 125.758 121.223 -0.055 0.000 2.356 441 L HA 0.485 4.823 4.340 -0.004 0.000 0.277 441 L C -0.761 176.060 176.870 -0.082 0.000 0.996 441 L CA -0.810 53.866 54.840 -0.273 0.000 0.822 441 L CB 1.350 43.004 42.059 -0.676 0.000 1.256 441 L HN 0.486 nan 8.230 nan 0.000 0.413 442 D N 2.493 122.864 120.400 -0.048 0.000 2.596 442 D HA 0.749 5.387 4.640 -0.004 0.000 0.234 442 D C -1.074 175.281 176.300 0.092 0.000 1.181 442 D CA -0.562 53.468 54.000 0.051 0.000 0.856 442 D CB 2.159 42.973 40.800 0.023 0.000 1.498 442 D HN 0.125 nan 8.370 nan 0.000 0.446 443 I N 0.391 121.068 120.570 0.179 0.000 2.534 443 I HA 0.356 4.524 4.170 -0.004 0.000 0.288 443 I C -1.338 174.925 176.117 0.244 0.000 1.077 443 I CA -0.634 60.772 61.300 0.176 0.000 1.051 443 I CB 1.728 39.872 38.000 0.239 0.000 1.234 443 I HN 0.356 nan 8.210 nan 0.000 0.425 444 L N 4.497 125.820 121.223 0.167 0.000 2.334 444 L HA 0.866 5.204 4.340 -0.004 0.000 0.275 444 L C 0.287 177.282 176.870 0.209 0.000 1.036 444 L CA -0.105 54.861 54.840 0.209 0.000 0.807 444 L CB 1.796 43.980 42.059 0.209 0.000 1.231 444 L HN 0.686 nan 8.230 nan 0.000 0.438 445 T N 1.766 116.473 114.554 0.254 0.000 2.889 445 T HA 0.545 4.893 4.350 -0.004 0.000 0.315 445 T C -0.861 173.987 174.700 0.248 0.000 1.291 445 T CA -0.643 61.584 62.100 0.211 0.000 1.028 445 T CB 0.715 69.632 68.868 0.082 0.000 1.235 445 T HN 0.375 nan 8.240 nan 0.000 0.491 446 L N 3.916 125.279 121.223 0.233 0.000 2.514 446 L HA 0.264 4.602 4.340 -0.004 0.000 0.280 446 L C -1.977 174.998 176.870 0.175 0.000 1.223 446 L CA -1.526 53.434 54.840 0.200 0.000 0.864 446 L CB 0.168 42.319 42.059 0.154 0.000 1.118 446 L HN 0.497 nan 8.230 nan 0.000 0.494 447 P HA 0.067 nan 4.420 nan 0.000 0.267 447 P C 0.682 178.056 177.300 0.124 0.000 1.205 447 P CA 0.504 63.707 63.100 0.172 0.000 0.765 447 P CB 0.843 32.639 31.700 0.159 0.000 0.828 448 G N 1.552 110.429 108.800 0.128 0.000 2.157 448 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.248 448 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.248 448 G C 0.315 175.257 174.900 0.069 0.000 0.979 448 G CA -0.036 45.117 45.100 0.088 0.000 0.650 448 G HN 0.581 nan 8.290 nan 0.000 0.529 449 T N 2.967 117.570 114.554 0.081 0.000 2.902 449 T HA 0.408 4.756 4.350 -0.004 0.000 0.301 449 T C -1.799 172.936 174.700 0.059 0.000 1.012 449 T CA 0.028 62.169 62.100 0.068 0.000 1.151 449 T CB 1.083 69.994 68.868 0.071 0.000 0.946 449 T HN 0.141 nan 8.240 nan 0.000 0.542 450 P HA 0.113 nan 4.420 nan 0.000 0.265 450 P C -0.154 177.232 177.300 0.142 0.000 1.193 450 P CA 0.067 63.181 63.100 0.023 0.000 0.765 450 P CB 0.028 31.774 31.700 0.076 0.000 0.823 451 Y N -0.025 120.326 120.300 0.086 0.000 4.929 451 Y HA -0.341 4.206 4.550 -0.004 0.000 0.253 451 Y C 1.912 177.839 175.900 0.045 0.000 0.946 451 Y CA 0.729 58.903 58.100 0.122 0.000 1.905 451 Y CB -2.516 36.081 38.460 0.227 0.000 1.400 451 Y HN 0.434 nan 8.280 nan 0.000 0.531 452 A N 0.311 123.170 122.820 0.065 0.000 1.883 452 A HA -0.279 4.039 4.320 -0.004 0.000 0.217 452 A C 1.874 179.456 177.584 -0.003 0.000 1.186 452 A CA 2.337 54.321 52.037 -0.088 0.000 0.624 452 A CB -0.788 18.190 19.000 -0.037 0.000 0.822 452 A HN 0.741 nan 8.150 nan 0.000 0.444 453 N N -0.871 117.928 118.700 0.165 0.000 2.142 453 N HA -0.184 4.554 4.740 -0.004 0.000 0.186 453 N C 2.028 177.651 175.510 0.187 0.000 1.023 453 N CA 1.240 54.442 53.050 0.253 0.000 0.852 453 N CB -0.200 38.455 38.487 0.281 0.000 0.998 453 N HN 0.714 nan 8.380 nan 0.000 0.424 454 Q N 0.206 120.126 119.800 0.199 0.000 2.096 454 Q HA -0.198 4.139 4.340 -0.004 0.000 0.204 454 Q C 1.754 177.871 176.000 0.196 0.000 0.982 454 Q CA 1.297 57.242 55.803 0.237 0.000 0.850 454 Q CB -0.102 28.850 28.738 0.357 0.000 0.901 454 Q HN 0.420 nan 8.270 nan 0.000 0.422 455 F N -0.309 119.601 119.950 -0.066 0.000 2.113 455 F HA -0.219 4.306 4.527 -0.004 0.000 0.297 455 F C 1.582 177.286 175.800 -0.160 0.000 1.103 455 F CA 1.244 59.066 58.000 -0.297 0.000 1.248 455 F CB -0.220 38.378 39.000 -0.671 0.000 0.999 455 F HN 0.111 nan 8.300 nan 0.000 0.475 456 Y N 0.686 120.952 120.300 -0.057 0.000 2.207 456 Y HA -0.222 4.326 4.550 -0.004 0.000 0.287 456 Y C 2.688 178.390 175.900 -0.329 0.000 1.156 456 Y CA 1.734 59.597 58.100 -0.396 0.000 1.182 456 Y CB -0.974 36.694 38.460 -1.321 0.000 0.979 456 Y HN 0.084 nan 8.280 nan 0.000 0.521 457 R N 0.678 121.180 120.500 0.003 0.000 2.066 457 R HA -0.168 4.169 4.340 -0.004 0.000 0.232 457 R C 1.948 178.308 176.300 0.100 0.000 1.131 457 R CA 1.837 58.021 56.100 0.139 0.000 0.955 457 R CB -0.202 30.209 30.300 0.185 0.000 0.851 457 R HN 0.390 nan 8.270 nan 0.000 0.432 458 E N 0.299 120.518 120.200 0.032 0.000 2.085 458 E HA -0.217 4.130 4.350 -0.004 0.000 0.194 458 E C 2.059 178.722 176.600 0.105 0.000 0.994 458 E CA 1.684 58.107 56.400 0.040 0.000 0.801 458 E CB -0.172 29.489 29.700 -0.065 0.000 0.743 458 E HN 0.434 nan 8.360 nan 0.000 0.453 459 I N 1.016 121.607 120.570 0.035 0.000 2.226 459 I HA -0.264 3.904 4.170 -0.004 0.000 0.245 459 I C 2.657 178.880 176.117 0.176 0.000 1.100 459 I CA 1.217 62.641 61.300 0.206 0.000 1.374 459 I CB -0.189 37.972 38.000 0.268 0.000 1.057 459 I HN 0.110 nan 8.210 nan 0.000 0.413 460 E N 0.813 121.087 120.200 0.123 0.000 2.077 460 E HA -0.272 4.075 4.350 -0.004 0.000 0.193 460 E C 2.217 178.812 176.600 -0.008 0.000 0.989 460 E CA 1.293 57.706 56.400 0.022 0.000 0.800 460 E CB 0.005 29.851 29.700 0.242 0.000 0.746 460 E HN 0.500 nan 8.360 nan 0.000 0.452 461 Q N -0.637 119.197 119.800 0.056 0.000 2.084 461 Q HA -0.202 4.136 4.340 -0.004 0.000 0.202 461 Q C 1.833 177.803 176.000 -0.051 0.000 0.978 461 Q CA 1.653 57.466 55.803 0.016 0.000 0.844 461 Q CB -0.324 28.448 28.738 0.057 0.000 0.898 461 Q HN 0.491 nan 8.270 nan 0.000 0.426 462 W N 0.993 122.138 121.300 -0.259 0.000 2.388 462 W HA -0.147 4.511 4.660 -0.004 0.000 0.294 462 W C 1.556 177.816 176.519 -0.432 0.000 1.212 462 W CA 0.761 57.809 57.345 -0.494 0.000 1.271 462 W CB -0.103 28.664 29.460 -1.155 0.000 1.126 462 W HN 0.007 nan 8.180 nan 0.000 0.535 463 I N 1.399 121.846 120.570 -0.206 0.000 2.163 463 I HA -0.315 3.853 4.170 -0.004 0.000 0.243 463 I C 2.446 178.330 176.117 -0.388 0.000 1.085 463 I CA 1.806 62.925 61.300 -0.302 0.000 1.347 463 I CB -1.006 36.879 38.000 -0.192 0.000 1.044 463 I HN 0.012 nan 8.210 nan 0.000 0.408 464 E N 0.265 120.280 120.200 -0.307 0.000 2.110 464 E HA -0.178 4.170 4.350 -0.004 0.000 0.193 464 E C 2.331 178.744 176.600 -0.311 0.000 0.988 464 E CA 1.424 57.672 56.400 -0.253 0.000 0.804 464 E CB -0.375 29.228 29.700 -0.163 0.000 0.745 464 E HN 0.531 nan 8.360 nan 0.000 0.458 465 A N 1.297 123.876 122.820 -0.401 0.000 1.897 465 A HA -0.169 4.149 4.320 -0.004 0.000 0.215 465 A C 2.029 179.279 177.584 -0.557 0.000 1.181 465 A CA 1.671 53.464 52.037 -0.407 0.000 0.620 465 A CB -0.525 18.253 19.000 -0.370 0.000 0.821 465 A HN 0.223 nan 8.150 nan 0.000 0.443 466 N N -1.252 116.860 118.700 -0.980 0.000 2.207 466 N HA 0.008 4.745 4.740 -0.004 0.000 0.182 466 N C -0.125 174.850 175.510 -0.891 0.000 1.020 466 N CA 0.695 53.042 53.050 -1.172 0.000 0.858 466 N CB -0.184 36.929 38.487 -2.289 0.000 0.991 466 N HN 0.358 nan 8.380 nan 0.000 0.427 467 F N 1.206 120.829 119.950 -0.545 0.000 2.425 467 F HA 0.312 4.837 4.527 -0.003 0.000 0.354 467 F C 0.263 175.800 175.800 -0.438 0.000 1.162 467 F CA -0.783 56.889 58.000 -0.547 0.000 1.250 467 F CB -0.121 38.507 39.000 -0.621 0.000 1.579 467 F HN 0.190 nan 8.300 nan 0.000 0.589 468 N N -0.551 118.052 118.700 -0.162 0.000 3.387 468 N HA 0.804 5.542 4.740 -0.004 0.000 0.322 468 N C 0.568 176.091 175.510 0.022 0.000 1.588 468 N CA -0.592 52.401 53.050 -0.095 0.000 0.778 468 N CB 0.945 39.367 38.487 -0.109 0.000 1.883 468 N HN 0.402 nan 8.380 nan 0.000 0.628 469 G N 0.237 109.067 108.800 0.051 0.000 2.614 469 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.303 469 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.303 469 G C 0.604 175.623 174.900 0.199 0.000 1.270 469 G CA 0.987 46.152 45.100 0.109 0.000 0.988 469 G HN 1.401 nan 8.290 nan 0.000 0.551 470 S N -0.842 114.984 115.700 0.210 0.000 2.575 470 S HA 0.215 4.682 4.470 -0.004 0.000 0.215 470 S C 1.605 176.443 174.600 0.397 0.000 0.966 470 S CA 1.028 59.365 58.200 0.229 0.000 0.911 470 S CB -0.004 63.325 63.200 0.216 0.000 0.780 470 S HN 0.830 nan 8.310 nan 0.000 0.514 471 Y N 2.381 122.780 120.300 0.165 0.000 2.153 471 Y HA 0.367 4.915 4.550 -0.004 0.000 0.289 471 Y C 0.722 176.546 175.900 -0.127 0.000 1.127 471 Y CA 0.527 58.670 58.100 0.072 0.000 1.131 471 Y CB -0.059 38.395 38.460 -0.009 0.000 0.995 471 Y HN 0.506 nan 8.280 nan 0.000 0.505 472 A N -0.228 122.258 122.820 -0.555 0.000 2.564 472 A HA 0.769 5.087 4.320 -0.004 0.000 0.291 472 A C -1.765 175.237 177.584 -0.970 0.000 1.102 472 A CA -0.376 50.919 52.037 -1.237 0.000 0.660 472 A CB 0.533 18.795 19.000 -1.230 0.000 1.283 472 A HN 0.543 nan 8.150 nan 0.000 0.430 473 A N -0.632 121.532 122.820 -1.093 0.000 2.527 473 A HA 0.830 5.147 4.320 -0.004 0.000 0.293 473 A C -1.374 175.885 177.584 -0.541 0.000 1.117 473 A CA -0.509 51.184 52.037 -0.574 0.000 0.723 473 A CB 1.470 20.281 19.000 -0.315 0.000 1.313 473 A HN 1.719 nan 8.150 nan 0.000 0.411 474 V N 1.121 120.801 119.914 -0.389 0.000 2.656 474 V HA 0.638 4.755 4.120 -0.004 0.000 0.307 474 V C -0.312 175.573 176.094 -0.349 0.000 1.051 474 V CA -0.650 61.425 62.300 -0.374 0.000 0.893 474 V CB 1.741 33.401 31.823 -0.272 0.000 0.999 474 V HN 0.907 nan 8.190 nan 0.000 0.426 475 R N 4.208 124.477 120.500 -0.385 0.000 2.686 475 R HA 0.529 4.866 4.340 -0.004 0.000 0.286 475 R C -2.885 173.191 176.300 -0.375 0.000 0.969 475 R CA -1.871 53.972 56.100 -0.430 0.000 0.898 475 R CB 2.956 32.939 30.300 -0.529 0.000 1.183 475 R HN 0.436 nan 8.270 nan 0.000 0.456 476 P HA 0.021 nan 4.420 nan 0.000 0.275 476 P C -0.948 175.981 177.300 -0.617 0.000 1.228 476 P CA -0.197 62.546 63.100 -0.595 0.000 0.786 476 P CB 0.781 31.876 31.700 -1.008 0.000 0.927 477 E N 2.110 122.144 120.200 -0.276 0.000 2.070 477 E HA 0.038 4.385 4.350 -0.004 0.000 0.282 477 E C 0.398 177.155 176.600 0.262 0.000 1.104 477 E CA -0.332 56.130 56.400 0.103 0.000 0.876 477 E CB -0.040 29.838 29.700 0.296 0.000 1.055 477 E HN 0.397 nan 8.360 nan 0.000 0.401 478 W N 2.500 123.957 121.300 0.261 0.000 2.321 478 W HA -0.276 4.381 4.660 -0.005 0.000 0.306 478 W C 2.535 179.404 176.519 0.584 0.000 1.217 478 W CA 0.996 58.576 57.345 0.391 0.000 1.257 478 W CB -0.093 29.499 29.460 0.220 0.000 1.145 478 W HN 0.600 nan 8.180 nan 0.000 0.509 479 S N -0.473 115.617 115.700 0.651 0.000 2.474 479 S HA -0.023 4.444 4.470 -0.004 0.000 0.235 479 S C 0.820 175.808 174.600 0.648 0.000 0.997 479 S CA 0.579 59.111 58.200 0.554 0.000 0.949 479 S CB -0.200 63.277 63.200 0.461 0.000 0.766 479 S HN 0.111 nan 8.310 nan 0.000 0.517 480 K N 0.325 121.066 120.400 0.569 0.000 2.450 480 K HA 0.573 4.891 4.320 -0.004 0.000 0.248 480 K C 0.427 177.266 176.600 0.398 0.000 1.056 480 K CA -0.521 55.967 56.287 0.335 0.000 0.974 480 K CB 0.344 32.860 32.500 0.027 0.000 1.334 480 K HN 0.204 nan 8.250 nan 0.000 0.516 481 G N 0.672 109.495 108.800 0.039 0.000 2.444 481 G HA2 0.418 4.376 3.960 -0.004 0.000 0.268 481 G HA3 0.418 4.376 3.960 -0.004 0.000 0.268 481 G C -0.746 173.896 174.900 -0.430 0.000 1.203 481 G CA -0.489 44.305 45.100 -0.511 0.000 0.835 481 G HN 0.638 nan 8.290 nan 0.000 0.543 482 W N -1.101 119.792 121.300 -0.679 0.000 2.882 482 W HA 0.450 5.108 4.660 -0.004 0.000 0.382 482 W C 0.539 176.786 176.519 -0.453 0.000 1.143 482 W CA -0.946 56.223 57.345 -0.293 0.000 1.155 482 W CB 0.693 30.125 29.460 -0.047 0.000 1.466 482 W HN 1.737 nan 8.180 nan 0.000 0.570 483 G N 1.061 110.069 108.800 0.347 0.000 2.338 483 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.296 483 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.296 483 G C -0.750 174.133 174.900 -0.028 0.000 1.040 483 G CA 0.172 45.421 45.100 0.248 0.000 1.004 483 G HN 0.474 nan 8.290 nan 0.000 0.509 484 Y N 0.573 120.911 120.300 0.063 0.000 2.319 484 Y HA 0.502 5.050 4.550 -0.004 0.000 0.328 484 Y C 1.529 177.470 175.900 0.067 0.000 1.133 484 Y CA 0.448 58.556 58.100 0.015 0.000 1.265 484 Y CB 1.162 39.662 38.460 0.067 0.000 1.218 484 Y HN 0.411 nan 8.280 nan 0.000 0.508 485 T N -2.581 112.101 114.554 0.213 0.000 2.919 485 T HA 0.238 4.586 4.350 -0.004 0.000 0.282 485 T C 0.432 175.248 174.700 0.195 0.000 1.020 485 T CA -0.871 61.334 62.100 0.175 0.000 0.994 485 T CB 1.160 70.100 68.868 0.120 0.000 1.180 485 T HN 0.458 nan 8.240 nan 0.000 0.566 486 D N -0.080 120.412 120.400 0.154 0.000 2.350 486 D HA 0.007 4.645 4.640 -0.004 0.000 0.216 486 D C 1.686 178.061 176.300 0.125 0.000 0.968 486 D CA 0.959 55.049 54.000 0.149 0.000 0.894 486 D CB 0.011 40.887 40.800 0.128 0.000 0.909 486 D HN 0.476 nan 8.370 nan 0.000 0.520 487 Q N -0.524 119.342 119.800 0.111 0.000 2.392 487 Q HA 0.433 4.771 4.340 -0.004 0.000 0.219 487 Q C 0.042 176.097 176.000 0.091 0.000 0.895 487 Q CA 0.248 56.103 55.803 0.087 0.000 0.929 487 Q CB 1.125 29.905 28.738 0.070 0.000 1.077 487 Q HN 0.145 nan 8.270 nan 0.000 0.532 488 A N -0.726 122.152 122.820 0.097 0.000 2.586 488 A HA 0.796 5.114 4.320 -0.004 0.000 0.291 488 A C -1.477 176.048 177.584 -0.098 0.000 1.062 488 A CA -0.436 51.623 52.037 0.037 0.000 0.666 488 A CB 0.240 19.264 19.000 0.040 0.000 1.281 488 A HN 0.098 nan 8.150 nan 0.000 0.421 489 A N 0.261 122.825 122.820 -0.427 0.000 2.287 489 A HA 0.602 4.919 4.320 -0.004 0.000 0.273 489 A C 0.237 177.340 177.584 -0.802 0.000 1.091 489 A CA 0.290 51.589 52.037 -1.231 0.000 0.817 489 A CB -0.366 17.227 19.000 -2.346 0.000 1.069 489 A HN 1.873 nan 8.150 nan 0.000 0.492 490 W N -1.461 119.524 121.300 -0.525 0.000 5.538 490 W HA -0.236 4.422 4.660 -0.004 0.000 0.377 490 W C 0.685 177.134 176.519 -0.118 0.000 1.406 490 W CA 0.630 57.733 57.345 -0.404 0.000 0.940 490 W CB -2.070 27.090 29.460 -0.500 0.000 2.536 490 W HN 1.110 nan 8.180 nan 0.000 1.504 491 A N -1.527 121.314 122.820 0.036 0.000 2.548 491 A HA 0.195 4.513 4.320 -0.004 0.000 0.236 491 A C 0.323 177.971 177.584 0.107 0.000 1.246 491 A CA 0.513 52.604 52.037 0.090 0.000 0.993 491 A CB 0.197 19.234 19.000 0.061 0.000 1.209 491 A HN 0.056 nan 8.150 nan 0.000 0.570 492 D N -0.066 120.404 120.400 0.117 0.000 2.343 492 D HA 0.395 5.033 4.640 -0.004 0.000 0.255 492 D C 1.125 177.508 176.300 0.138 0.000 1.187 492 D CA 0.407 54.484 54.000 0.129 0.000 0.875 492 D CB 1.065 41.953 40.800 0.147 0.000 1.136 492 D HN 0.064 nan 8.370 nan 0.000 0.469 493 S N 2.701 118.469 115.700 0.113 0.000 2.368 493 S HA -0.181 4.286 4.470 -0.004 0.000 0.225 493 S C 1.965 176.624 174.600 0.098 0.000 1.030 493 S CA 1.035 59.299 58.200 0.106 0.000 0.999 493 S CB -0.217 63.034 63.200 0.084 0.000 0.844 493 S HN 0.689 nan 8.310 nan 0.000 0.459 494 A N 1.813 124.685 122.820 0.086 0.000 1.902 494 A HA -0.058 4.259 4.320 -0.004 0.000 0.217 494 A C 2.144 179.770 177.584 0.071 0.000 1.181 494 A CA 1.347 53.423 52.037 0.066 0.000 0.623 494 A CB -0.524 18.509 19.000 0.054 0.000 0.818 494 A HN 0.347 nan 8.150 nan 0.000 0.443 495 M N -0.446 119.218 119.600 0.108 0.000 2.117 495 M HA -0.071 4.406 4.480 -0.004 0.000 0.262 495 M C 2.180 178.564 176.300 0.141 0.000 1.065 495 M CA 1.356 56.733 55.300 0.129 0.000 1.114 495 M CB -1.307 31.419 32.600 0.209 0.000 1.361 495 M HN 0.405 nan 8.290 nan 0.000 0.408 496 L N -0.710 120.630 121.223 0.194 0.000 2.093 496 L HA -0.215 4.123 4.340 -0.004 0.000 0.208 496 L C 2.369 179.319 176.870 0.132 0.000 1.085 496 L CA 1.187 56.164 54.840 0.229 0.000 0.755 496 L CB -0.502 41.713 42.059 0.259 0.000 0.904 496 L HN 0.385 nan 8.230 nan 0.000 0.435 497 Q N -1.626 118.229 119.800 0.090 0.000 2.339 497 Q HA -0.006 4.332 4.340 -0.004 0.000 0.205 497 Q C 1.524 177.516 176.000 -0.013 0.000 0.925 497 Q CA 1.289 57.124 55.803 0.055 0.000 0.898 497 Q CB 0.528 29.306 28.738 0.067 0.000 1.013 497 Q HN 0.414 nan 8.270 nan 0.000 0.504 498 T N -1.373 113.164 114.554 -0.029 0.000 3.232 498 T HA 0.024 4.372 4.350 -0.004 0.000 0.259 498 T C 1.807 176.446 174.700 -0.102 0.000 0.987 498 T CA 0.659 62.722 62.100 -0.063 0.000 1.096 498 T CB -0.123 68.731 68.868 -0.024 0.000 1.131 498 T HN 0.050 nan 8.240 nan 0.000 0.445 499 T N 2.801 117.315 114.554 -0.067 0.000 2.737 499 T HA 0.115 4.463 4.350 -0.004 0.000 0.265 499 T C 1.994 176.611 174.700 -0.140 0.000 1.038 499 T CA 0.976 63.026 62.100 -0.083 0.000 1.144 499 T CB -0.362 68.485 68.868 -0.036 0.000 0.866 499 T HN 0.213 nan 8.240 nan 0.000 0.434 500 I N 1.363 121.849 120.570 -0.139 0.000 2.202 500 I HA -0.087 4.081 4.170 -0.004 0.000 0.242 500 I C -0.747 175.151 176.117 -0.365 0.000 1.091 500 I CA 1.147 62.335 61.300 -0.187 0.000 1.368 500 I CB -1.152 36.779 38.000 -0.115 0.000 1.058 500 I HN 0.174 nan 8.210 nan 0.000 0.410 501 P HA -0.139 nan 4.420 nan 0.000 0.215 501 P C 0.985 177.972 177.300 -0.522 0.000 1.153 501 P CA 1.657 63.930 63.100 -1.378 0.000 0.853 501 P CB -0.193 30.775 31.700 -1.220 0.000 0.788 502 N N -0.648 117.872 118.700 -0.299 0.000 2.289 502 N HA -0.124 4.613 4.740 -0.004 0.000 0.184 502 N C 1.637 177.070 175.510 -0.128 0.000 1.016 502 N CA 0.709 53.670 53.050 -0.148 0.000 0.872 502 N CB -0.340 38.080 38.487 -0.112 0.000 0.973 502 N HN 0.069 nan 8.380 nan 0.000 0.433 503 A N 0.141 122.845 122.820 -0.194 0.000 2.070 503 A HA -0.060 4.258 4.320 -0.004 0.000 0.220 503 A C 1.184 178.506 177.584 -0.436 0.000 1.159 503 A CA 0.995 52.837 52.037 -0.326 0.000 0.656 503 A CB -0.417 18.300 19.000 -0.472 0.000 0.800 503 A HN 0.268 nan 8.150 nan 0.000 0.453 504 F N -1.214 118.740 119.950 0.005 0.000 2.641 504 F HA 0.261 4.786 4.527 -0.004 0.000 0.302 504 F C 2.062 177.962 175.800 0.166 0.000 1.098 504 F CA 0.073 58.172 58.000 0.165 0.000 1.318 504 F CB 0.373 39.644 39.000 0.453 0.000 1.035 504 F HN 0.087 nan 8.300 nan 0.000 0.551 505 R N -0.077 120.522 120.500 0.165 0.000 2.310 505 R HA 0.360 4.698 4.340 -0.004 0.000 0.199 505 R C 0.950 177.288 176.300 0.063 0.000 0.891 505 R CA 0.189 56.369 56.100 0.132 0.000 1.060 505 R CB 0.053 30.410 30.300 0.095 0.000 1.188 505 R HN 0.056 nan 8.270 nan 0.000 0.607 506 A N 1.167 123.998 122.820 0.018 0.000 2.548 506 A HA 0.362 4.679 4.320 -0.004 0.000 0.247 506 A C 1.194 178.787 177.584 0.016 0.000 1.067 506 A CA 1.033 53.075 52.037 0.009 0.000 0.757 506 A CB -0.514 18.484 19.000 -0.002 0.000 0.996 506 A HN 0.590 nan 8.150 nan 0.000 0.504 507 G N 1.264 110.063 108.800 -0.000 0.000 2.189 507 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.267 507 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.267 507 G C 0.162 175.060 174.900 -0.005 0.000 0.975 507 G CA 0.720 45.805 45.100 -0.025 0.000 0.644 507 G HN 0.912 nan 8.290 nan 0.000 0.537 508 Q N 0.297 120.114 119.800 0.029 0.000 2.257 508 Q HA 0.544 4.882 4.340 -0.004 0.000 0.262 508 Q C -2.397 173.630 176.000 0.044 0.000 0.997 508 Q CA -1.919 53.913 55.803 0.049 0.000 0.873 508 Q CB 1.641 30.437 28.738 0.097 0.000 1.312 508 Q HN 0.237 nan 8.270 nan 0.000 0.450 509 P HA 0.107 nan 4.420 nan 0.000 0.271 509 P C 0.073 177.403 177.300 0.050 0.000 1.218 509 P CA 0.032 63.153 63.100 0.035 0.000 0.780 509 P CB 0.620 32.338 31.700 0.031 0.000 0.901 510 A N 3.158 126.004 122.820 0.044 0.000 1.948 510 A HA -0.200 4.118 4.320 -0.004 0.000 0.220 510 A C 2.094 179.709 177.584 0.051 0.000 1.177 510 A CA 2.226 54.294 52.037 0.052 0.000 0.636 510 A CB -1.520 17.504 19.000 0.039 0.000 0.815 510 A HN 0.588 nan 8.150 nan 0.000 0.449 511 A N -1.364 121.480 122.820 0.041 0.000 2.172 511 A HA 0.383 4.701 4.320 -0.004 0.000 0.216 511 A C 1.656 179.264 177.584 0.040 0.000 1.154 511 A CA 1.529 53.587 52.037 0.035 0.000 0.701 511 A CB -0.436 18.582 19.000 0.030 0.000 0.789 511 A HN 1.273 nan 8.150 nan 0.000 0.465 512 A N 0.110 122.964 122.820 0.056 0.000 2.616 512 A HA 0.415 4.732 4.320 -0.004 0.000 0.294 512 A C 0.248 177.894 177.584 0.104 0.000 1.091 512 A CA -0.062 52.015 52.037 0.068 0.000 0.971 512 A CB -0.309 18.732 19.000 0.068 0.000 1.222 512 A HN 0.578 nan 8.150 nan 0.000 0.521 513 N N -2.135 116.635 118.700 0.117 0.000 2.725 513 N HA 0.122 4.860 4.740 -0.004 0.000 0.312 513 N C 1.106 176.757 175.510 0.235 0.000 1.295 513 N CA -0.886 52.281 53.050 0.195 0.000 0.914 513 N CB -0.054 38.546 38.487 0.188 0.000 1.177 513 N HN 0.238 nan 8.380 nan 0.000 0.601 514 W N 0.587 121.966 121.300 0.131 0.000 2.304 514 W HA -0.242 4.416 4.660 -0.003 0.000 0.315 514 W C 0.341 176.882 176.519 0.037 0.000 1.233 514 W CA 2.344 59.748 57.345 0.099 0.000 1.261 514 W CB -0.314 29.238 29.460 0.154 0.000 1.150 514 W HN 0.517 nan 8.180 nan 0.000 0.494 515 D N 0.302 120.870 120.400 0.280 0.000 2.144 515 D HA -0.142 4.496 4.640 -0.004 0.000 0.199 515 D C 2.306 178.594 176.300 -0.020 0.000 0.984 515 D CA 1.755 55.824 54.000 0.115 0.000 0.834 515 D CB -0.668 40.230 40.800 0.164 0.000 0.955 515 D HN 0.216 nan 8.370 nan 0.000 0.465 516 A N 1.419 124.239 122.820 0.001 0.000 1.930 516 A HA -0.007 4.311 4.320 -0.004 0.000 0.217 516 A C 2.370 179.885 177.584 -0.116 0.000 1.175 516 A CA 1.931 53.944 52.037 -0.040 0.000 0.627 516 A CB -0.538 18.463 19.000 0.001 0.000 0.815 516 A HN 0.243 nan 8.150 nan 0.000 0.443 517 A N 0.041 122.772 122.820 -0.148 0.000 1.873 517 A HA -0.156 4.161 4.320 -0.004 0.000 0.215 517 A C 2.134 179.524 177.584 -0.323 0.000 1.186 517 A CA 1.984 53.882 52.037 -0.231 0.000 0.616 517 A CB -0.506 18.334 19.000 -0.268 0.000 0.823 517 A HN 0.565 nan 8.150 nan 0.000 0.442 518 K N -0.161 119.988 120.400 -0.418 0.000 2.032 518 K HA -0.154 4.163 4.320 -0.004 0.000 0.209 518 K C 2.103 178.550 176.600 -0.254 0.000 1.048 518 K CA 1.519 57.570 56.287 -0.394 0.000 0.927 518 K CB -0.380 31.868 32.500 -0.419 0.000 0.712 518 K HN 0.344 nan 8.250 nan 0.000 0.441 519 A N 0.897 123.596 122.820 -0.202 0.000 1.933 519 A HA -0.078 4.239 4.320 -0.004 0.000 0.218 519 A C 2.329 179.768 177.584 -0.242 0.000 1.175 519 A CA 1.836 53.771 52.037 -0.170 0.000 0.628 519 A CB -0.774 18.159 19.000 -0.112 0.000 0.814 519 A HN 0.526 nan 8.150 nan 0.000 0.444 520 A N -0.237 122.396 122.820 -0.312 0.000 1.898 520 A HA -0.004 4.314 4.320 -0.004 0.000 0.216 520 A C 2.141 179.264 177.584 -0.768 0.000 1.181 520 A CA 1.428 53.135 52.037 -0.551 0.000 0.620 520 A CB -0.606 18.093 19.000 -0.503 0.000 0.819 520 A HN 0.461 nan 8.150 nan 0.000 0.442 521 L N -0.704 120.250 121.223 -0.449 0.000 2.083 521 L HA -0.191 4.147 4.340 -0.004 0.000 0.209 521 L C 3.031 179.824 176.870 -0.130 0.000 1.083 521 L CA 1.013 55.706 54.840 -0.245 0.000 0.752 521 L CB -0.485 41.487 42.059 -0.146 0.000 0.899 521 L HN 0.434 nan 8.230 nan 0.000 0.433 522 A N -0.077 122.644 122.820 -0.166 0.000 1.930 522 A HA -0.100 4.218 4.320 -0.004 0.000 0.217 522 A C 2.527 180.049 177.584 -0.103 0.000 1.175 522 A CA 1.533 53.503 52.037 -0.112 0.000 0.627 522 A CB -0.583 18.343 19.000 -0.124 0.000 0.815 522 A HN 0.383 nan 8.150 nan 0.000 0.443 523 A N -1.297 121.430 122.820 -0.155 0.000 1.930 523 A HA -0.031 4.287 4.320 -0.004 0.000 0.217 523 A C 1.979 179.629 177.584 0.110 0.000 1.175 523 A CA 1.363 53.356 52.037 -0.074 0.000 0.627 523 A CB -0.688 18.244 19.000 -0.113 0.000 0.815 523 A HN 0.535 nan 8.150 nan 0.000 0.443 524 Y N -0.607 119.746 120.300 0.088 0.000 2.509 524 Y HA 0.091 4.640 4.550 -0.003 0.000 0.293 524 Y C 0.535 176.588 175.900 0.255 0.000 1.133 524 Y CA 0.576 58.784 58.100 0.179 0.000 1.283 524 Y CB -0.165 38.403 38.460 0.181 0.000 1.001 524 Y HN 0.413 nan 8.280 nan 0.000 0.555 525 D N -0.547 120.032 120.400 0.298 0.000 2.621 525 D HA 0.175 4.813 4.640 -0.004 0.000 0.274 525 D C -2.178 174.141 176.300 0.032 0.000 1.215 525 D CA -1.877 52.295 54.000 0.286 0.000 0.810 525 D CB 0.776 41.760 40.800 0.306 0.000 1.248 525 D HN -0.080 nan 8.370 nan 0.000 0.517 526 P HA -0.144 nan 4.420 nan 0.000 0.222 526 P C 0.802 177.859 177.300 -0.405 0.000 1.147 526 P CA 0.788 63.657 63.100 -0.386 0.000 0.790 526 P CB 0.045 31.322 31.700 -0.705 0.000 0.780 527 Y N -0.599 119.616 120.300 -0.141 0.000 2.490 527 Y HA 0.220 4.767 4.550 -0.004 0.000 0.281 527 Y C 1.326 177.146 175.900 -0.134 0.000 1.174 527 Y CA -0.010 58.023 58.100 -0.112 0.000 1.295 527 Y CB -0.400 38.030 38.460 -0.051 0.000 1.062 527 Y HN -0.168 nan 8.280 nan 0.000 0.522 528 R N 0.562 121.040 120.500 -0.038 0.000 3.333 528 R HA -0.228 4.110 4.340 -0.004 0.000 0.256 528 R C 0.158 176.369 176.300 -0.149 0.000 1.010 528 R CA -0.015 56.035 56.100 -0.084 0.000 0.680 528 R CB -1.517 28.747 30.300 -0.060 0.000 1.102 528 R HN 0.491 nan 8.270 nan 0.000 0.440 529 L N -0.400 120.612 121.223 -0.351 0.000 2.141 529 L HA -0.064 4.274 4.340 -0.004 0.000 0.209 529 L C 0.790 177.470 176.870 -0.317 0.000 1.094 529 L CA 1.048 55.598 54.840 -0.483 0.000 0.763 529 L CB -0.143 41.298 42.059 -1.028 0.000 0.908 529 L HN 0.136 nan 8.230 nan 0.000 0.437 530 F N 0.918 120.854 119.950 -0.023 0.000 2.395 530 F HA 0.338 4.863 4.527 -0.003 0.000 0.347 530 F C 0.574 176.351 175.800 -0.038 0.000 1.157 530 F CA -0.889 57.087 58.000 -0.039 0.000 1.272 530 F CB -0.159 38.806 39.000 -0.057 0.000 1.607 530 F HN -0.078 nan 8.300 nan 0.000 0.571 531 S N 0.028 115.791 115.700 0.105 0.000 2.643 531 S HA 0.886 5.354 4.470 -0.004 0.000 0.270 531 S C -0.665 173.943 174.600 0.013 0.000 1.166 531 S CA -0.582 57.645 58.200 0.045 0.000 0.815 531 S CB 1.951 65.161 63.200 0.017 0.000 1.139 531 S HN 0.404 nan 8.310 nan 0.000 0.472 532 S N -0.651 115.046 115.700 -0.005 0.000 2.651 532 S HA 0.732 5.199 4.470 -0.004 0.000 0.279 532 S C -2.716 171.876 174.600 -0.013 0.000 1.148 532 S CA -1.429 56.754 58.200 -0.028 0.000 0.837 532 S CB 1.033 64.198 63.200 -0.058 0.000 1.138 532 S HN 0.402 nan 8.310 nan 0.000 0.478 533 P HA -0.104 nan 4.420 nan 0.000 0.216 533 P C 1.641 178.962 177.300 0.034 0.000 1.150 533 P CA 0.705 63.811 63.100 0.009 0.000 0.843 533 P CB -0.004 31.699 31.700 0.005 0.000 0.787 534 L N -0.943 120.291 121.223 0.018 0.000 2.017 534 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 534 L C 2.131 179.068 176.870 0.112 0.000 1.073 534 L CA 1.802 56.679 54.840 0.062 0.000 0.745 534 L CB -1.415 40.623 42.059 -0.034 0.000 0.894 534 L HN -0.101 nan 8.230 nan 0.000 0.432 535 L N -0.611 120.649 121.223 0.061 0.000 2.131 535 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 535 L C 2.146 179.061 176.870 0.074 0.000 1.092 535 L CA 1.087 55.962 54.840 0.059 0.000 0.759 535 L CB -0.731 41.330 42.059 0.003 0.000 0.903 535 L HN 0.298 nan 8.230 nan 0.000 0.435 536 D N -0.676 119.760 120.400 0.061 0.000 2.117 536 D HA -0.124 4.513 4.640 -0.004 0.000 0.198 536 D C 2.392 178.752 176.300 0.099 0.000 0.982 536 D CA 1.224 55.261 54.000 0.061 0.000 0.828 536 D CB -0.049 40.774 40.800 0.039 0.000 0.967 536 D HN 0.114 nan 8.370 nan 0.000 0.464 537 S N 0.216 115.988 115.700 0.120 0.000 2.402 537 S HA -0.014 4.453 4.470 -0.004 0.000 0.229 537 S C 2.028 176.749 174.600 0.203 0.000 1.021 537 S CA 0.292 58.581 58.200 0.149 0.000 0.974 537 S CB -0.059 63.236 63.200 0.158 0.000 0.800 537 S HN 0.240 nan 8.310 nan 0.000 0.484 538 L N 0.661 122.036 121.223 0.252 0.000 2.395 538 L HA 0.078 4.415 4.340 -0.004 0.000 0.218 538 L C 1.580 178.673 176.870 0.372 0.000 1.130 538 L CA 0.520 55.568 54.840 0.346 0.000 0.826 538 L CB -0.546 41.763 42.059 0.418 0.000 0.941 538 L HN 0.526 nan 8.230 nan 0.000 0.451 539 G N 0.579 109.530 108.800 0.251 0.000 2.198 539 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.257 539 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.257 539 G C -0.186 174.824 174.900 0.183 0.000 1.042 539 G CA 0.378 45.611 45.100 0.221 0.000 0.791 539 G HN 0.180 nan 8.290 nan 0.000 0.502 540 L N 0.000 121.269 121.223 0.076 0.000 2.949 540 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 540 L CA 0.000 54.727 54.840 -0.188 0.000 0.813 540 L CB 0.000 41.894 42.059 -0.275 0.000 0.961 540 L HN 0.000 nan 8.230 nan 0.000 0.502