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 3k46_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMLRPVETP TREIKKLDGL WAFSLDRENC GIDQRWWESA LQESRAIAVP DATA SEQUENCE GSFNDQFADA DIRNYAGNVW YQREVFIPKG WAGQRIVLRF DAVTHYGKVW DATA SEQUENCE VNNQEVMEHQ GGYTPFEADV TPYVIAGKSV RITVCVNNEL NWQTIPPGMV DATA SEQUENCE ITDENGKKKQ SYFHDFFNYA GIHRSVMLYT TPNTWVDDIT VVTHVAQDCN DATA SEQUENCE HASVDWQVVA NGDVSVELRD ADQQVVATGQ GTSGTLQVVN PHLWQPGEGY DATA SEQUENCE LYELCVTAKS QTECDIYPLR VGIRSVAVKG EQFLINHKPF YFTGFGRHED DATA SEQUENCE ADLRGKGFDN VLMVHDHALM DWIGANSYRT SHYPYAEEML DWADEHGIVV DATA SEQUENCE IDETAAVGFN LSLGXXXXXX NKPKELYSEE AVNGETQQAH LQAIKELIAR DATA SEQUENCE DKNHPSVVMW SIANEPDTRP QGAREYFAPL AEATRKLDPT RPITCVNVMF DATA SEQUENCE CDAHTDTISD LFDVLCLNRY YGWYVQSGDL ETAEKVLEKE LLAWQEKLHQ DATA SEQUENCE PIIITEYGVD TLAGLHSMYT DMWSEEYQCA WLDMYHRVFD RVSAVVGEQV DATA SEQUENCE WNFADFATSQ GILRVGGNKK GIFTRDRKPK SAAFLLQKRW TGMNFGEKPQ DATA SEQUENCE QGG 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.563 174.600 -0.061 0.000 1.055 -1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 -1 S CB 0.000 63.259 63.200 0.098 0.000 0.593 0 H N 0.905 119.993 119.070 0.030 0.000 2.886 0 H HA 0.375 4.930 4.556 -0.002 0.000 0.329 0 H C -0.628 174.702 175.328 0.002 0.000 1.044 0 H CA 0.298 56.354 56.048 0.013 0.000 1.456 0 H CB 0.337 30.115 29.762 0.028 0.000 1.464 0 H HN 0.351 nan 8.280 nan 0.000 0.573 1 M N 4.986 124.628 119.600 0.070 0.000 2.090 1 M HA 0.285 4.764 4.480 -0.002 0.000 0.277 1 M C -0.820 175.468 176.300 -0.020 0.000 0.935 1 M CA -0.281 55.037 55.300 0.029 0.000 0.966 1 M CB 1.245 33.862 32.600 0.028 0.000 1.635 1 M HN 0.426 nan 8.290 nan 0.000 0.446 2 L N 1.911 123.099 121.223 -0.059 0.000 2.322 2 L HA 0.633 4.972 4.340 -0.002 0.000 0.269 2 L C 0.483 177.314 176.870 -0.065 0.000 1.012 2 L CA -1.067 53.699 54.840 -0.124 0.000 0.815 2 L CB 1.914 43.762 42.059 -0.352 0.000 1.295 2 L HN 0.496 nan 8.230 nan 0.000 0.438 3 R N 2.341 122.858 120.500 0.027 0.000 2.234 3 R HA 0.310 4.649 4.340 -0.002 0.000 0.324 3 R C -2.456 173.826 176.300 -0.030 0.000 1.054 3 R CA -1.828 54.275 56.100 0.004 0.000 0.912 3 R CB 0.908 31.244 30.300 0.059 0.000 1.030 3 R HN 0.200 nan 8.270 nan 0.000 0.455 4 P HA -0.015 nan 4.420 nan 0.000 0.261 4 P C -0.682 176.482 177.300 -0.226 0.000 1.203 4 P CA 0.139 62.986 63.100 -0.421 0.000 0.767 4 P CB 0.753 32.016 31.700 -0.729 0.000 0.785 5 V N 3.338 123.134 119.914 -0.198 0.000 3.040 5 V HA 0.342 4.461 4.120 -0.002 0.000 0.312 5 V C -0.709 175.287 176.094 -0.163 0.000 1.115 5 V CA -0.907 61.273 62.300 -0.200 0.000 0.998 5 V CB 2.465 34.097 31.823 -0.319 0.000 1.042 5 V HN 0.345 nan 8.190 nan 0.000 0.433 6 E N 2.801 122.932 120.200 -0.115 0.000 2.081 6 E HA 0.524 4.873 4.350 -0.002 0.000 0.281 6 E C -1.155 175.401 176.600 -0.073 0.000 0.986 6 E CA -0.161 56.202 56.400 -0.062 0.000 0.796 6 E CB 1.281 30.971 29.700 -0.017 0.000 1.085 6 E HN 0.778 nan 8.360 nan 0.000 0.398 7 T N 1.612 116.131 114.554 -0.059 0.000 3.337 7 T HA 0.154 4.503 4.350 -0.002 0.000 0.321 7 T C -2.503 172.194 174.700 -0.004 0.000 0.852 7 T CA -1.273 60.800 62.100 -0.044 0.000 1.242 7 T CB 0.980 69.802 68.868 -0.078 0.000 0.979 7 T HN 0.197 nan 8.240 nan 0.000 0.508 8 P HA -0.201 nan 4.420 nan 0.000 0.015 8 P C -0.180 177.130 177.300 0.017 0.000 0.657 8 P CA 1.333 64.449 63.100 0.026 0.000 1.034 8 P CB -1.155 30.567 31.700 0.036 0.000 1.908 9 T N -1.132 113.425 114.554 0.004 0.000 2.909 9 T HA 0.712 5.061 4.350 -0.002 0.000 0.299 9 T C 0.002 174.710 174.700 0.014 0.000 1.073 9 T CA -0.909 61.185 62.100 -0.010 0.000 0.999 9 T CB 2.642 71.502 68.868 -0.014 0.000 1.098 9 T HN -0.083 nan 8.240 nan 0.000 0.477 10 R N 0.951 121.462 120.500 0.018 0.000 2.774 10 R HA 0.660 4.999 4.340 -0.002 0.000 0.272 10 R C -1.207 175.193 176.300 0.165 0.000 1.000 10 R CA -1.053 55.117 56.100 0.115 0.000 0.906 10 R CB 2.054 32.501 30.300 0.246 0.000 1.227 10 R HN 0.783 nan 8.270 nan 0.000 0.468 11 E N 2.608 122.966 120.200 0.264 0.000 2.413 11 E HA 0.341 4.690 4.350 -0.002 0.000 0.277 11 E C -1.324 175.482 176.600 0.344 0.000 0.958 11 E CA -0.823 55.779 56.400 0.337 0.000 0.779 11 E CB 2.294 32.104 29.700 0.184 0.000 1.278 11 E HN 0.523 nan 8.360 nan 0.000 0.456 12 I N 1.786 122.573 120.570 0.363 0.000 2.448 12 I HA 0.296 4.465 4.170 -0.002 0.000 0.281 12 I C -0.897 175.303 176.117 0.137 0.000 1.027 12 I CA -0.920 60.495 61.300 0.191 0.000 1.111 12 I CB 0.812 38.856 38.000 0.075 0.000 1.236 12 I HN 0.358 nan 8.210 nan 0.000 0.452 13 K N 5.867 126.325 120.400 0.096 0.000 2.530 13 K HA -0.034 4.285 4.320 -0.002 0.000 0.280 13 K C 0.379 177.037 176.600 0.096 0.000 1.004 13 K CA 0.791 57.127 56.287 0.081 0.000 1.071 13 K CB 0.364 32.907 32.500 0.072 0.000 0.876 13 K HN 0.530 nan 8.250 nan 0.000 0.487 14 K N 2.527 122.994 120.400 0.113 0.000 2.358 14 K HA 0.081 4.400 4.320 -0.002 0.000 0.200 14 K C 0.873 177.667 176.600 0.323 0.000 1.030 14 K CA 0.116 56.509 56.287 0.176 0.000 1.097 14 K CB 0.165 32.765 32.500 0.168 0.000 0.862 14 K HN 0.495 nan 8.250 nan 0.000 0.534 15 L N -0.342 121.017 121.223 0.227 0.000 2.645 15 L HA 0.179 4.518 4.340 -0.002 0.000 0.235 15 L C -0.592 176.422 176.870 0.240 0.000 1.150 15 L CA -0.256 54.719 54.840 0.226 0.000 0.911 15 L CB -0.483 41.633 42.059 0.095 0.000 1.077 15 L HN -0.129 nan 8.230 nan 0.000 0.438 16 D N 2.089 122.636 120.400 0.245 0.000 2.586 16 D HA -0.025 4.614 4.640 -0.002 0.000 0.234 16 D C 1.243 177.767 176.300 0.374 0.000 1.132 16 D CA 0.992 55.129 54.000 0.227 0.000 0.860 16 D CB 1.434 42.341 40.800 0.178 0.000 1.159 16 D HN 0.374 nan 8.370 nan 0.000 0.490 17 G N 1.687 110.663 108.800 0.294 0.000 2.939 17 G HA2 0.105 4.064 3.960 -0.002 0.000 0.210 17 G HA3 0.105 4.064 3.960 -0.002 0.000 0.210 17 G C 0.586 175.775 174.900 0.481 0.000 1.160 17 G CA -0.289 44.995 45.100 0.306 0.000 0.770 17 G HN 0.406 nan 8.290 nan 0.000 0.543 18 L N 0.627 122.117 121.223 0.446 0.000 2.433 18 L HA 0.501 4.840 4.340 -0.002 0.000 0.284 18 L C -0.651 176.536 176.870 0.529 0.000 1.120 18 L CA -0.636 54.438 54.840 0.390 0.000 0.879 18 L CB -0.308 41.883 42.059 0.221 0.000 1.232 18 L HN -0.021 nan 8.230 nan 0.000 0.454 19 W N 1.413 122.845 121.300 0.220 0.000 2.850 19 W HA 0.792 5.451 4.660 -0.002 0.000 0.349 19 W C -0.250 176.422 176.519 0.255 0.000 1.133 19 W CA -1.346 56.158 57.345 0.265 0.000 1.117 19 W CB 1.714 31.413 29.460 0.397 0.000 1.442 19 W HN 0.426 nan 8.180 nan 0.000 0.575 20 A N 1.838 124.932 122.820 0.457 0.000 2.328 20 A HA 0.635 4.954 4.320 -0.002 0.000 0.284 20 A C -1.630 176.169 177.584 0.359 0.000 1.160 20 A CA -0.188 52.037 52.037 0.312 0.000 0.818 20 A CB -0.004 19.101 19.000 0.175 0.000 1.087 20 A HN 0.484 nan 8.150 nan 0.000 0.504 21 F N 2.252 122.247 119.950 0.074 0.000 2.520 21 F HA 0.670 5.196 4.527 -0.002 0.000 0.322 21 F C 0.061 175.804 175.800 -0.095 0.000 1.103 21 F CA -0.100 57.864 58.000 -0.060 0.000 0.926 21 F CB 2.101 41.048 39.000 -0.087 0.000 1.154 21 F HN 0.552 nan 8.300 nan 0.000 0.453 22 S N 5.584 120.799 115.700 -0.808 0.000 2.541 22 S HA 0.671 5.140 4.470 -0.002 0.000 0.271 22 S C -1.721 172.481 174.600 -0.664 0.000 1.133 22 S CA -0.702 57.188 58.200 -0.517 0.000 0.876 22 S CB 1.089 64.168 63.200 -0.200 0.000 1.105 22 S HN 0.670 nan 8.310 nan 0.000 0.470 23 L N 3.265 124.230 121.223 -0.430 0.000 2.264 23 L HA 0.435 4.774 4.340 -0.002 0.000 0.289 23 L C -0.304 176.522 176.870 -0.073 0.000 1.044 23 L CA -0.609 53.976 54.840 -0.424 0.000 0.807 23 L CB 1.198 42.929 42.059 -0.546 0.000 1.192 23 L HN 0.646 nan 8.230 nan 0.000 0.425 24 D N 2.538 122.977 120.400 0.064 0.000 2.741 24 D HA 0.095 4.734 4.640 -0.002 0.000 0.233 24 D C 1.286 177.695 176.300 0.181 0.000 1.160 24 D CA -0.182 53.923 54.000 0.175 0.000 1.003 24 D CB 0.412 41.330 40.800 0.197 0.000 1.064 24 D HN 0.267 nan 8.370 nan 0.000 0.503 25 R N 0.467 121.065 120.500 0.163 0.000 2.117 25 R HA -0.100 4.239 4.340 -0.002 0.000 0.243 25 R C 1.371 177.766 176.300 0.159 0.000 1.143 25 R CA 1.215 57.452 56.100 0.229 0.000 0.968 25 R CB 0.128 30.522 30.300 0.156 0.000 0.863 25 R HN 0.267 nan 8.270 nan 0.000 0.444 26 E N -0.590 119.674 120.200 0.106 0.000 2.472 26 E HA 0.029 4.378 4.350 -0.002 0.000 0.196 26 E C -0.145 176.471 176.600 0.027 0.000 1.033 26 E CA -0.040 56.398 56.400 0.062 0.000 0.886 26 E CB -0.056 29.678 29.700 0.056 0.000 0.944 26 E HN 0.160 nan 8.360 nan 0.000 0.492 27 N N 0.146 118.856 118.700 0.017 0.000 2.756 27 N HA -0.178 4.561 4.740 -0.002 0.000 0.248 27 N C 0.141 175.597 175.510 -0.089 0.000 1.062 27 N CA 0.670 53.707 53.050 -0.021 0.000 0.696 27 N CB -1.742 36.747 38.487 0.003 0.000 0.946 27 N HN 0.188 nan 8.380 nan 0.000 0.548 28 C N -2.488 116.692 119.300 -0.200 0.000 2.611 28 C HA 0.350 4.809 4.460 -0.002 0.000 0.282 28 C C 2.710 177.352 174.990 -0.579 0.000 1.321 28 C CA 0.341 59.212 59.018 -0.245 0.000 1.747 28 C CB -0.740 26.945 27.740 -0.092 0.000 2.124 28 C HN 0.657 nan 8.230 nan 0.000 0.531 29 G N 1.704 109.775 108.800 -1.214 0.000 2.597 29 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.222 29 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.222 29 G C 1.430 175.836 174.900 -0.822 0.000 1.135 29 G CA 1.383 45.183 45.100 -2.167 0.000 0.759 29 G HN 0.561 nan 8.290 nan 0.000 0.595 30 I N 0.613 121.156 120.570 -0.046 0.000 2.286 30 I HA -0.063 4.106 4.170 -0.002 0.000 0.245 30 I C 2.227 178.423 176.117 0.131 0.000 1.104 30 I CA 1.022 62.522 61.300 0.334 0.000 1.397 30 I CB -0.125 38.105 38.000 0.383 0.000 1.072 30 I HN 0.051 nan 8.210 nan 0.000 0.417 31 D N 0.632 121.020 120.400 -0.020 0.000 2.144 31 D HA -0.200 4.439 4.640 -0.002 0.000 0.199 31 D C 1.687 177.924 176.300 -0.105 0.000 0.984 31 D CA 1.250 55.237 54.000 -0.022 0.000 0.834 31 D CB -0.285 40.495 40.800 -0.032 0.000 0.955 31 D HN 0.470 nan 8.370 nan 0.000 0.465 32 Q N 0.138 119.814 119.800 -0.206 0.000 2.222 32 Q HA 0.215 4.554 4.340 -0.002 0.000 0.206 32 Q C -0.465 175.336 176.000 -0.331 0.000 0.877 32 Q CA -0.256 55.451 55.803 -0.161 0.000 0.958 32 Q CB 0.350 29.118 28.738 0.051 0.000 1.075 32 Q HN 0.171 nan 8.270 nan 0.000 0.483 33 R N -0.207 119.841 120.500 -0.753 0.000 3.092 33 R HA -0.206 4.133 4.340 -0.002 0.000 0.245 33 R C -0.428 175.035 176.300 -1.395 0.000 0.881 33 R CA 0.078 55.092 56.100 -1.810 0.000 0.614 33 R CB -1.520 28.037 30.300 -1.238 0.000 1.128 33 R HN 0.402 nan 8.270 nan 0.000 0.483 34 W N 0.299 120.774 121.300 -1.374 0.000 2.525 34 W HA -0.067 4.592 4.660 -0.002 0.000 0.259 34 W C 1.819 177.879 176.519 -0.766 0.000 1.253 34 W CA 0.698 57.417 57.345 -1.042 0.000 1.262 34 W CB -0.532 28.087 29.460 -1.402 0.000 1.122 34 W HN 0.711 nan 8.180 nan 0.000 0.607 35 W N 0.013 121.078 121.300 -0.392 0.000 2.961 35 W HA 0.139 4.799 4.660 -0.001 0.000 0.240 35 W C 1.253 177.681 176.519 -0.152 0.000 1.305 35 W CA 0.707 57.892 57.345 -0.267 0.000 1.465 35 W CB -1.157 27.883 29.460 -0.700 0.000 1.135 35 W HN -0.057 nan 8.180 nan 0.000 0.688 36 E N 0.724 120.651 120.200 -0.454 0.000 2.166 36 E HA 0.003 4.352 4.350 -0.002 0.000 0.192 36 E C 1.077 177.577 176.600 -0.167 0.000 0.967 36 E CA 0.940 57.188 56.400 -0.254 0.000 0.840 36 E CB 0.130 29.602 29.700 -0.380 0.000 0.795 36 E HN 0.228 nan 8.360 nan 0.000 0.470 37 S N -0.122 115.436 115.700 -0.236 0.000 2.759 37 S HA 0.703 5.172 4.470 -0.002 0.000 0.310 37 S C -0.142 174.339 174.600 -0.197 0.000 1.123 37 S CA -0.914 57.169 58.200 -0.195 0.000 0.959 37 S CB 1.631 64.695 63.200 -0.226 0.000 1.172 37 S HN 0.109 nan 8.310 nan 0.000 0.539 38 A N 0.724 123.438 122.820 -0.177 0.000 2.511 38 A HA 0.447 4.766 4.320 -0.002 0.000 0.242 38 A C -0.040 177.385 177.584 -0.266 0.000 1.069 38 A CA -0.416 51.523 52.037 -0.165 0.000 0.763 38 A CB -0.713 18.209 19.000 -0.130 0.000 1.001 38 A HN 0.728 nan 8.150 nan 0.000 0.498 39 L N 2.840 123.924 121.223 -0.231 0.000 2.700 39 L HA -0.032 4.307 4.340 -0.002 0.000 0.272 39 L C 1.309 177.949 176.870 -0.384 0.000 1.176 39 L CA 1.026 55.656 54.840 -0.350 0.000 0.961 39 L CB -0.474 41.487 42.059 -0.163 0.000 1.249 39 L HN 0.827 nan 8.230 nan 0.000 0.487 40 Q N 3.460 122.912 119.800 -0.580 0.000 2.352 40 Q HA 0.154 4.493 4.340 -0.002 0.000 0.260 40 Q C -0.198 175.580 176.000 -0.370 0.000 0.976 40 Q CA -0.555 54.974 55.803 -0.456 0.000 0.881 40 Q CB 0.221 28.642 28.738 -0.528 0.000 1.235 40 Q HN 0.558 nan 8.270 nan 0.000 0.419 41 E N 0.149 120.204 120.200 -0.242 0.000 2.199 41 E HA -0.248 4.101 4.350 -0.002 0.000 0.208 41 E C -0.721 175.780 176.600 -0.165 0.000 1.310 41 E CA 0.613 56.907 56.400 -0.177 0.000 0.709 41 E CB -1.451 28.151 29.700 -0.164 0.000 1.127 41 E HN 0.760 nan 8.360 nan 0.000 0.354 42 S N 0.593 116.210 115.700 -0.139 0.000 2.693 42 S HA 0.681 5.150 4.470 -0.002 0.000 0.276 42 S C 0.219 174.802 174.600 -0.028 0.000 1.192 42 S CA -0.767 57.381 58.200 -0.086 0.000 0.994 42 S CB 2.064 65.233 63.200 -0.052 0.000 1.012 42 S HN 0.445 nan 8.310 nan 0.000 0.550 43 R N -0.185 120.334 120.500 0.032 0.000 2.867 43 R HA 0.777 5.116 4.340 -0.002 0.000 0.268 43 R C -0.835 175.569 176.300 0.173 0.000 1.014 43 R CA -1.097 55.036 56.100 0.055 0.000 0.946 43 R CB 1.258 31.527 30.300 -0.051 0.000 1.208 43 R HN 0.747 nan 8.270 nan 0.000 0.477 44 A N 2.387 125.320 122.820 0.188 0.000 2.450 44 A HA 0.419 4.738 4.320 -0.002 0.000 0.255 44 A C -0.257 177.541 177.584 0.355 0.000 1.096 44 A CA -0.391 51.797 52.037 0.251 0.000 0.778 44 A CB 0.082 19.199 19.000 0.195 0.000 1.031 44 A HN 0.699 nan 8.150 nan 0.000 0.494 45 I N 0.906 121.693 120.570 0.362 0.000 3.042 45 I HA 0.697 4.866 4.170 -0.002 0.000 0.310 45 I C 0.044 176.303 176.117 0.237 0.000 1.117 45 I CA -0.965 60.514 61.300 0.299 0.000 1.003 45 I CB 2.150 40.286 38.000 0.227 0.000 1.228 45 I HN 0.700 nan 8.210 nan 0.000 0.443 46 A N 4.365 127.249 122.820 0.108 0.000 2.324 46 A HA 0.664 4.983 4.320 -0.002 0.000 0.330 46 A C -1.209 176.399 177.584 0.041 0.000 1.165 46 A CA -0.466 51.624 52.037 0.089 0.000 0.813 46 A CB 1.468 20.477 19.000 0.016 0.000 1.197 46 A HN 0.681 nan 8.150 nan 0.000 0.484 47 V N 2.842 122.754 119.914 -0.002 0.000 2.462 47 V HA 0.709 4.828 4.120 -0.002 0.000 0.288 47 V C -3.172 172.895 176.094 -0.044 0.000 1.020 47 V CA -1.695 60.529 62.300 -0.125 0.000 0.857 47 V CB 1.916 33.439 31.823 -0.500 0.000 1.013 47 V HN 0.689 nan 8.190 nan 0.000 0.431 48 P HA 0.969 nan 4.420 nan 0.000 0.287 48 P C -0.336 176.957 177.300 -0.011 0.000 1.292 48 P CA -0.374 62.713 63.100 -0.022 0.000 0.879 48 P CB 2.078 33.817 31.700 0.064 0.000 1.214 49 G N -0.791 108.021 108.800 0.020 0.000 2.343 49 G HA2 0.274 4.233 3.960 -0.002 0.000 0.298 49 G HA3 0.274 4.233 3.960 -0.002 0.000 0.298 49 G C -1.091 173.884 174.900 0.125 0.000 1.644 49 G CA -0.548 44.560 45.100 0.012 0.000 0.958 49 G HN 0.320 nan 8.290 nan 0.000 0.702 50 S N -0.288 115.461 115.700 0.083 0.000 2.593 50 S HA 0.437 4.906 4.470 -0.002 0.000 0.269 50 S C 1.144 175.784 174.600 0.067 0.000 1.334 50 S CA 0.416 58.701 58.200 0.142 0.000 1.015 50 S CB 0.508 63.696 63.200 -0.020 0.000 0.912 50 S HN 1.151 nan 8.310 nan 0.000 0.541 51 F N 0.507 120.557 119.950 0.167 0.000 2.714 51 F HA 0.292 4.818 4.527 -0.002 0.000 0.294 51 F C 1.347 177.208 175.800 0.102 0.000 1.120 51 F CA -0.173 57.834 58.000 0.011 0.000 1.398 51 F CB -0.740 38.256 39.000 -0.007 0.000 1.120 51 F HN 0.423 nan 8.300 nan 0.000 0.589 52 N N 1.344 119.976 118.700 -0.114 0.000 2.084 52 N HA -0.176 4.562 4.740 -0.002 0.000 0.190 52 N C 0.457 176.076 175.510 0.180 0.000 1.030 52 N CA 1.843 54.969 53.050 0.128 0.000 0.849 52 N CB -0.361 38.250 38.487 0.207 0.000 1.012 52 N HN 0.354 nan 8.380 nan 0.000 0.423 53 D N 0.415 120.862 120.400 0.079 0.000 2.349 53 D HA 0.048 4.687 4.640 -0.002 0.000 0.214 53 D C 1.549 177.769 176.300 -0.133 0.000 1.063 53 D CA 0.171 54.172 54.000 0.003 0.000 0.847 53 D CB 0.052 40.852 40.800 0.000 0.000 0.933 53 D HN 0.268 nan 8.370 nan 0.000 0.513 54 Q N -0.632 118.962 119.800 -0.342 0.000 2.291 54 Q HA -0.045 4.294 4.340 -0.002 0.000 0.205 54 Q C 0.360 175.971 176.000 -0.648 0.000 0.970 54 Q CA 0.836 56.250 55.803 -0.648 0.000 0.876 54 Q CB 0.110 28.201 28.738 -1.079 0.000 0.935 54 Q HN 0.310 nan 8.270 nan 0.000 0.455 55 F N -1.298 118.679 119.950 0.044 0.000 2.698 55 F HA 0.422 4.948 4.527 -0.002 0.000 0.304 55 F C 0.749 176.581 175.800 0.053 0.000 1.108 55 F CA -0.286 57.743 58.000 0.049 0.000 1.263 55 F CB 0.131 39.171 39.000 0.067 0.000 1.013 55 F HN -0.161 nan 8.300 nan 0.000 0.532 56 A N 0.890 123.795 122.820 0.141 0.000 2.681 56 A HA -0.276 4.043 4.320 -0.002 0.000 0.304 56 A C 0.113 177.777 177.584 0.133 0.000 1.516 56 A CA 1.376 53.476 52.037 0.105 0.000 0.837 56 A CB -1.782 17.262 19.000 0.073 0.000 0.998 56 A HN 0.412 nan 8.150 nan 0.000 0.466 57 D N -1.513 118.997 120.400 0.184 0.000 2.593 57 D HA 0.659 5.298 4.640 -0.002 0.000 0.251 57 D C 0.934 177.341 176.300 0.178 0.000 1.140 57 D CA 0.272 54.375 54.000 0.171 0.000 0.855 57 D CB 1.454 42.368 40.800 0.191 0.000 1.267 57 D HN 0.386 nan 8.370 nan 0.000 0.532 58 A N 3.907 126.810 122.820 0.139 0.000 1.902 58 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 58 A C 1.520 179.218 177.584 0.189 0.000 1.181 58 A CA 1.400 53.522 52.037 0.141 0.000 0.623 58 A CB -0.123 18.940 19.000 0.105 0.000 0.818 58 A HN 0.596 nan 8.150 nan 0.000 0.443 59 D N -0.015 120.495 120.400 0.182 0.000 2.144 59 D HA -0.091 4.548 4.640 -0.002 0.000 0.200 59 D C 1.829 178.306 176.300 0.295 0.000 0.978 59 D CA 1.022 55.149 54.000 0.211 0.000 0.833 59 D CB -0.311 40.586 40.800 0.162 0.000 0.961 59 D HN 0.539 nan 8.370 nan 0.000 0.470 60 I N 0.434 121.182 120.570 0.297 0.000 2.353 60 I HA -0.177 3.992 4.170 -0.002 0.000 0.248 60 I C 2.603 179.068 176.117 0.580 0.000 1.119 60 I CA 0.610 62.154 61.300 0.407 0.000 1.417 60 I CB -0.083 38.164 38.000 0.412 0.000 1.078 60 I HN -0.093 nan 8.210 nan 0.000 0.421 61 R N 1.153 121.912 120.500 0.433 0.000 2.075 61 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 61 R C 1.539 178.119 176.300 0.466 0.000 1.126 61 R CA 1.438 57.771 56.100 0.388 0.000 0.963 61 R CB -0.001 30.424 30.300 0.209 0.000 0.858 61 R HN 0.336 nan 8.270 nan 0.000 0.435 62 N N -0.110 118.831 118.700 0.401 0.000 2.336 62 N HA -0.089 4.650 4.740 -0.002 0.000 0.189 62 N C -0.397 175.307 175.510 0.322 0.000 1.113 62 N CA 0.032 53.292 53.050 0.350 0.000 0.858 62 N CB 0.077 38.715 38.487 0.252 0.000 0.970 62 N HN 0.221 nan 8.380 nan 0.000 0.471 63 Y N 1.937 122.421 120.300 0.306 0.000 2.550 63 Y HA 0.200 4.749 4.550 -0.002 0.000 0.343 63 Y C 0.014 176.062 175.900 0.247 0.000 1.245 63 Y CA -0.453 57.808 58.100 0.269 0.000 1.462 63 Y CB 0.520 39.169 38.460 0.314 0.000 1.340 63 Y HN 0.043 nan 8.280 nan 0.000 0.604 64 A N 3.674 126.022 122.820 -0.787 0.000 2.449 64 A HA 0.806 5.125 4.320 -0.002 0.000 0.302 64 A C -0.006 177.052 177.584 -0.876 0.000 1.048 64 A CA 0.045 51.739 52.037 -0.573 0.000 0.708 64 A CB 1.146 19.983 19.000 -0.272 0.000 1.274 64 A HN 1.779 nan 8.150 nan 0.000 0.410 65 G N 1.245 109.824 108.800 -0.369 0.000 2.301 65 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.194 65 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.194 65 G C -0.871 174.088 174.900 0.099 0.000 1.266 65 G CA -0.439 44.561 45.100 -0.168 0.000 1.210 65 G HN 0.930 nan 8.290 nan 0.000 0.524 66 N N 0.398 119.214 118.700 0.193 0.000 2.473 66 N HA 0.569 5.308 4.740 -0.002 0.000 0.291 66 N C -0.144 175.437 175.510 0.118 0.000 1.083 66 N CA 0.269 53.386 53.050 0.112 0.000 0.951 66 N CB 2.441 40.916 38.487 -0.018 0.000 1.164 66 N HN 1.136 nan 8.380 nan 0.000 0.480 67 V N -1.010 118.854 119.914 -0.084 0.000 3.040 67 V HA 0.688 4.807 4.120 -0.002 0.000 0.312 67 V C -1.667 174.244 176.094 -0.305 0.000 1.115 67 V CA -0.933 61.203 62.300 -0.272 0.000 0.998 67 V CB 1.761 33.313 31.823 -0.452 0.000 1.042 67 V HN 0.613 nan 8.190 nan 0.000 0.433 68 W N 1.633 122.746 121.300 -0.312 0.000 2.600 68 W HA 0.756 5.415 4.660 -0.002 0.000 0.325 68 W C -1.183 175.291 176.519 -0.076 0.000 1.034 68 W CA -0.384 56.953 57.345 -0.013 0.000 1.226 68 W CB 1.717 31.265 29.460 0.147 0.000 1.379 68 W HN 0.606 nan 8.180 nan 0.000 0.466 69 Y N 2.285 122.857 120.300 0.452 0.000 2.360 69 Y HA 0.489 5.038 4.550 -0.001 0.000 0.337 69 Y C 0.245 176.551 175.900 0.677 0.000 1.039 69 Y CA -0.824 57.618 58.100 0.570 0.000 1.109 69 Y CB 1.911 40.657 38.460 0.477 0.000 1.201 69 Y HN 0.311 nan 8.280 nan 0.000 0.458 70 Q N 3.601 123.887 119.800 0.810 0.000 2.309 70 Q HA 0.531 4.870 4.340 -0.002 0.000 0.273 70 Q C -1.607 174.536 176.000 0.237 0.000 1.040 70 Q CA -1.015 55.094 55.803 0.510 0.000 0.834 70 Q CB 2.365 31.298 28.738 0.326 0.000 1.345 70 Q HN 0.743 nan 8.270 nan 0.000 0.414 71 R N 2.733 123.182 120.500 -0.085 0.000 2.604 71 R HA 0.290 4.629 4.340 -0.002 0.000 0.261 71 R C -1.668 174.446 176.300 -0.309 0.000 1.080 71 R CA -0.261 55.578 56.100 -0.436 0.000 0.917 71 R CB 1.971 31.413 30.300 -1.431 0.000 1.252 71 R HN 0.827 nan 8.270 nan 0.000 0.456 72 E N 1.583 121.639 120.200 -0.240 0.000 2.214 72 E HA 0.523 4.872 4.350 -0.002 0.000 0.274 72 E C -1.198 175.277 176.600 -0.208 0.000 0.977 72 E CA -0.860 55.423 56.400 -0.194 0.000 0.827 72 E CB 2.498 32.099 29.700 -0.165 0.000 1.130 72 E HN 0.292 nan 8.360 nan 0.000 0.394 73 V N 3.835 123.624 119.914 -0.208 0.000 2.969 73 V HA 0.381 4.500 4.120 -0.002 0.000 0.304 73 V C -1.712 174.263 176.094 -0.198 0.000 1.192 73 V CA -0.651 61.564 62.300 -0.142 0.000 0.962 73 V CB 1.298 33.073 31.823 -0.081 0.000 1.045 73 V HN 0.568 nan 8.190 nan 0.000 0.428 74 F N 5.629 125.545 119.950 -0.057 0.000 2.396 74 F HA 0.563 5.089 4.527 -0.002 0.000 0.343 74 F C 0.347 176.090 175.800 -0.094 0.000 1.104 74 F CA -0.209 57.753 58.000 -0.064 0.000 1.161 74 F CB 1.357 40.311 39.000 -0.077 0.000 1.146 74 F HN 0.293 nan 8.300 nan 0.000 0.522 75 I N 5.796 126.430 120.570 0.108 0.000 2.395 75 I HA 0.234 4.403 4.170 -0.002 0.000 0.289 75 I C -2.143 173.893 176.117 -0.135 0.000 1.023 75 I CA -2.959 58.345 61.300 0.007 0.000 1.350 75 I CB 0.277 38.352 38.000 0.124 0.000 1.409 75 I HN 0.303 nan 8.210 nan 0.000 0.507 76 P HA 0.046 nan 4.420 nan 0.000 0.262 76 P C 0.204 177.318 177.300 -0.310 0.000 1.199 76 P CA 0.050 62.761 63.100 -0.649 0.000 0.763 76 P CB 0.444 31.205 31.700 -1.565 0.000 0.790 77 K N 2.903 123.214 120.400 -0.148 0.000 2.074 77 K HA -0.151 4.168 4.320 -0.002 0.000 0.209 77 K C 2.292 178.912 176.600 0.034 0.000 1.048 77 K CA 1.961 58.233 56.287 -0.024 0.000 0.926 77 K CB -0.831 31.653 32.500 -0.027 0.000 0.713 77 K HN 0.592 nan 8.250 nan 0.000 0.444 78 G N 0.412 109.215 108.800 0.005 0.000 2.517 78 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.222 78 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.222 78 G C -0.239 174.835 174.900 0.290 0.000 1.109 78 G CA 0.363 45.531 45.100 0.114 0.000 0.746 78 G HN 0.228 nan 8.290 nan 0.000 0.576 79 W N 1.185 122.493 121.300 0.013 0.000 1.836 79 W HA 0.697 5.357 4.660 -0.001 0.000 0.449 79 W C 0.163 176.686 176.519 0.006 0.000 0.787 79 W CA -1.594 55.756 57.345 0.008 0.000 1.729 79 W CB -0.837 28.629 29.460 0.010 0.000 1.802 79 W HN 0.216 nan 8.180 nan 0.000 0.257 80 A N 1.296 124.231 122.820 0.192 0.000 2.340 80 A HA 0.662 4.981 4.320 -0.002 0.000 0.297 80 A C 0.818 178.440 177.584 0.063 0.000 1.195 80 A CA -0.125 51.979 52.037 0.111 0.000 0.769 80 A CB 0.744 19.796 19.000 0.086 0.000 1.163 80 A HN 1.065 nan 8.150 nan 0.000 0.472 81 G N 1.189 110.010 108.800 0.036 0.000 2.272 81 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.280 81 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.280 81 G C 0.290 175.177 174.900 -0.022 0.000 1.067 81 G CA 0.767 45.868 45.100 0.002 0.000 0.902 81 G HN 0.881 nan 8.290 nan 0.000 0.500 82 Q N -0.217 119.554 119.800 -0.049 0.000 2.155 82 Q HA 0.288 4.627 4.340 -0.002 0.000 0.220 82 Q C 1.133 177.018 176.000 -0.191 0.000 0.819 82 Q CA -0.126 55.607 55.803 -0.117 0.000 1.032 82 Q CB 0.118 28.762 28.738 -0.158 0.000 1.151 82 Q HN 0.545 nan 8.270 nan 0.000 0.487 83 R N 0.881 121.287 120.500 -0.156 0.000 2.983 83 R HA -0.166 4.173 4.340 -0.002 0.000 0.272 83 R C -1.320 174.807 176.300 -0.289 0.000 0.926 83 R CA 0.292 56.279 56.100 -0.188 0.000 0.667 83 R CB -1.762 28.434 30.300 -0.173 0.000 1.540 83 R HN 0.345 nan 8.270 nan 0.000 0.467 84 I N 2.277 122.702 120.570 -0.242 0.000 2.371 84 I HA 0.211 4.380 4.170 -0.002 0.000 0.290 84 I C 0.876 176.837 176.117 -0.259 0.000 1.028 84 I CA -0.359 60.770 61.300 -0.286 0.000 1.345 84 I CB 1.524 39.464 38.000 -0.099 0.000 1.407 84 I HN 0.115 nan 8.210 nan 0.000 0.501 85 V N 8.268 127.927 119.914 -0.424 0.000 2.540 85 V HA 0.529 4.648 4.120 -0.002 0.000 0.302 85 V C -1.089 174.877 176.094 -0.214 0.000 1.035 85 V CA -0.806 61.279 62.300 -0.358 0.000 0.873 85 V CB 1.911 33.400 31.823 -0.556 0.000 0.992 85 V HN 0.564 nan 8.190 nan 0.000 0.428 86 L N 7.157 128.343 121.223 -0.060 0.000 2.275 86 L HA 0.691 5.030 4.340 -0.002 0.000 0.288 86 L C -0.228 176.615 176.870 -0.045 0.000 1.046 86 L CA 0.098 54.921 54.840 -0.028 0.000 0.805 86 L CB 1.100 43.177 42.059 0.030 0.000 1.193 86 L HN 0.906 nan 8.230 nan 0.000 0.426 87 R N 4.524 124.940 120.500 -0.139 0.000 2.621 87 R HA 0.506 4.845 4.340 -0.002 0.000 0.292 87 R C -1.863 174.140 176.300 -0.495 0.000 0.969 87 R CA -0.566 55.425 56.100 -0.182 0.000 0.887 87 R CB 1.136 31.437 30.300 0.001 0.000 1.180 87 R HN 0.574 nan 8.270 nan 0.000 0.450 88 F N 3.356 122.954 119.950 -0.587 0.000 2.375 88 F HA 0.224 4.750 4.527 -0.002 0.000 0.361 88 F C 0.945 176.396 175.800 -0.581 0.000 1.117 88 F CA -0.651 56.956 58.000 -0.655 0.000 1.037 88 F CB 1.794 40.184 39.000 -1.016 0.000 1.192 88 F HN 0.588 nan 8.300 nan 0.000 0.452 89 D N 2.576 122.863 120.400 -0.188 0.000 2.149 89 D HA -0.035 4.604 4.640 -0.002 0.000 0.198 89 D C 0.471 176.736 176.300 -0.059 0.000 0.990 89 D CA 1.272 55.198 54.000 -0.123 0.000 0.839 89 D CB 0.262 40.996 40.800 -0.109 0.000 0.948 89 D HN 0.472 nan 8.370 nan 0.000 0.460 90 A N -0.532 122.267 122.820 -0.036 0.000 2.530 90 A HA 0.457 4.776 4.320 -0.002 0.000 0.297 90 A C -1.403 176.176 177.584 -0.008 0.000 1.059 90 A CA -0.587 51.464 52.037 0.024 0.000 0.782 90 A CB 1.320 20.336 19.000 0.026 0.000 1.301 90 A HN -0.120 nan 8.150 nan 0.000 0.394 91 V N 2.484 122.441 119.914 0.071 0.000 2.378 91 V HA 0.439 4.558 4.120 -0.002 0.000 0.288 91 V C 0.381 176.354 176.094 -0.202 0.000 1.016 91 V CA -0.311 61.935 62.300 -0.089 0.000 0.840 91 V CB 1.781 33.586 31.823 -0.031 0.000 0.994 91 V HN 0.928 nan 8.190 nan 0.000 0.431 92 T N 6.150 120.442 114.554 -0.437 0.000 2.799 92 T HA 0.291 4.640 4.350 -0.002 0.000 0.296 92 T C 0.519 174.944 174.700 -0.459 0.000 0.947 92 T CA 0.452 62.157 62.100 -0.658 0.000 1.141 92 T CB -0.229 68.079 68.868 -0.934 0.000 0.891 92 T HN 0.917 nan 8.240 nan 0.000 0.533 93 H N 1.068 120.022 119.070 -0.193 0.000 1.453 93 H HA -0.221 4.334 4.556 -0.002 0.000 0.090 93 H C -0.184 175.119 175.328 -0.041 0.000 0.625 93 H CA 1.284 57.291 56.048 -0.068 0.000 1.901 93 H CB -1.411 28.338 29.762 -0.022 0.000 2.257 93 H HN 0.710 nan 8.280 nan 0.000 0.961 94 Y N 2.330 122.640 120.300 0.016 0.000 2.387 94 Y HA 0.552 5.101 4.550 -0.001 0.000 0.336 94 Y C 0.424 176.241 175.900 -0.140 0.000 1.067 94 Y CA 0.334 58.371 58.100 -0.105 0.000 1.114 94 Y CB 1.952 40.347 38.460 -0.108 0.000 1.208 94 Y HN 0.763 nan 8.280 nan 0.000 0.458 95 G N 5.479 113.600 108.800 -1.131 0.000 2.753 95 G HA2 0.425 4.384 3.960 -0.002 0.000 0.295 95 G HA3 0.425 4.384 3.960 -0.002 0.000 0.295 95 G C -2.255 172.004 174.900 -1.069 0.000 1.437 95 G CA -1.012 43.578 45.100 -0.849 0.000 1.094 95 G HN 0.628 nan 8.290 nan 0.000 0.540 96 K N 1.579 121.553 120.400 -0.710 0.000 2.324 96 K HA 0.728 5.047 4.320 -0.002 0.000 0.253 96 K C -1.110 175.110 176.600 -0.633 0.000 0.932 96 K CA -0.628 55.252 56.287 -0.679 0.000 0.799 96 K CB 2.427 34.570 32.500 -0.595 0.000 1.154 96 K HN 0.290 nan 8.250 nan 0.000 0.425 97 V N 3.822 123.333 119.914 -0.672 0.000 2.604 97 V HA 0.510 4.629 4.120 -0.002 0.000 0.305 97 V C -0.949 174.873 176.094 -0.455 0.000 1.043 97 V CA -0.814 61.294 62.300 -0.320 0.000 0.888 97 V CB 1.512 33.307 31.823 -0.047 0.000 0.995 97 V HN 0.725 nan 8.190 nan 0.000 0.429 98 W N 3.289 124.635 121.300 0.077 0.000 2.619 98 W HA 0.531 5.190 4.660 -0.001 0.000 0.327 98 W C -0.600 175.997 176.519 0.131 0.000 1.027 98 W CA -0.754 56.612 57.345 0.036 0.000 1.233 98 W CB 2.108 31.584 29.460 0.027 0.000 1.370 98 W HN 0.436 nan 8.180 nan 0.000 0.453 99 V N 6.855 126.921 119.914 0.253 0.000 2.353 99 V HA 0.214 4.333 4.120 -0.002 0.000 0.264 99 V C 0.319 176.546 176.094 0.221 0.000 1.049 99 V CA -0.107 62.325 62.300 0.221 0.000 0.896 99 V CB 0.110 32.030 31.823 0.163 0.000 1.025 99 V HN 0.627 nan 8.190 nan 0.000 0.475 100 N N 6.509 125.353 118.700 0.241 0.000 2.642 100 N HA -0.205 4.534 4.740 -0.002 0.000 0.269 100 N C 0.568 176.237 175.510 0.264 0.000 1.073 100 N CA 1.254 54.432 53.050 0.215 0.000 0.748 100 N CB -0.901 37.674 38.487 0.146 0.000 0.894 100 N HN 1.038 nan 8.380 nan 0.000 0.548 101 N N -2.857 116.091 118.700 0.413 0.000 2.955 101 N HA -0.269 4.470 4.740 -0.002 0.000 0.230 101 N C 0.057 175.799 175.510 0.387 0.000 0.891 101 N CA 1.591 54.951 53.050 0.517 0.000 1.002 101 N CB -0.740 37.951 38.487 0.340 0.000 1.063 101 N HN 0.759 nan 8.380 nan 0.000 0.601 102 Q N 2.119 122.074 119.800 0.258 0.000 2.368 102 Q HA 0.351 4.690 4.340 -0.002 0.000 0.256 102 Q C -0.442 175.524 176.000 -0.057 0.000 0.980 102 Q CA -0.271 55.558 55.803 0.043 0.000 0.887 102 Q CB 0.757 29.390 28.738 -0.175 0.000 1.221 102 Q HN 0.255 nan 8.270 nan 0.000 0.458 103 E N 3.093 123.202 120.200 -0.151 0.000 2.351 103 E HA 0.101 4.450 4.350 -0.002 0.000 0.266 103 E C 0.066 176.429 176.600 -0.395 0.000 1.031 103 E CA 0.043 56.117 56.400 -0.544 0.000 0.911 103 E CB 0.622 29.980 29.700 -0.570 0.000 0.986 103 E HN 0.646 nan 8.360 nan 0.000 0.446 104 V N 1.727 121.420 119.914 -0.369 0.000 3.612 104 V HA 0.400 4.519 4.120 -0.002 0.000 0.268 104 V C 0.456 176.462 176.094 -0.146 0.000 1.365 104 V CA -0.187 61.979 62.300 -0.223 0.000 1.044 104 V CB 0.017 31.760 31.823 -0.135 0.000 0.820 104 V HN 0.618 nan 8.190 nan 0.000 0.444 105 M N 0.404 119.869 119.600 -0.224 0.000 2.465 105 M HA 0.615 5.094 4.480 -0.002 0.000 0.284 105 M C -1.545 174.575 176.300 -0.300 0.000 1.212 105 M CA -0.129 55.082 55.300 -0.149 0.000 0.910 105 M CB 3.437 36.046 32.600 0.015 0.000 1.725 105 M HN 0.326 nan 8.290 nan 0.000 0.477 106 E N 1.113 121.149 120.200 -0.274 0.000 2.352 106 E HA 0.507 4.856 4.350 -0.002 0.000 0.280 106 E C -2.061 174.278 176.600 -0.435 0.000 0.930 106 E CA -0.569 55.593 56.400 -0.397 0.000 0.765 106 E CB 2.209 31.780 29.700 -0.215 0.000 1.219 106 E HN 0.716 nan 8.360 nan 0.000 0.434 107 H N 1.820 120.395 119.070 -0.826 0.000 3.038 107 H HA 0.230 4.785 4.556 -0.002 0.000 0.362 107 H C -0.424 174.604 175.328 -0.500 0.000 1.167 107 H CA -0.336 55.252 56.048 -0.767 0.000 1.197 107 H CB 1.707 30.556 29.762 -1.521 0.000 1.840 107 H HN 0.345 nan 8.280 nan 0.000 0.540 108 Q N 2.431 121.696 119.800 -0.892 0.000 2.373 108 Q HA 0.221 4.560 4.340 -0.002 0.000 0.210 108 Q C 0.558 176.371 176.000 -0.311 0.000 0.913 108 Q CA 0.773 56.319 55.803 -0.429 0.000 0.911 108 Q CB 0.812 29.438 28.738 -0.188 0.000 1.040 108 Q HN 0.767 nan 8.270 nan 0.000 0.521 109 G N -0.844 107.680 108.800 -0.460 0.000 2.395 109 G HA2 0.371 4.330 3.960 -0.002 0.000 0.283 109 G HA3 0.371 4.330 3.960 -0.002 0.000 0.283 109 G C 0.738 175.736 174.900 0.163 0.000 1.178 109 G CA 0.054 45.198 45.100 0.072 0.000 0.837 109 G HN 0.231 nan 8.290 nan 0.000 0.518 110 G N -0.366 108.464 108.800 0.048 0.000 2.712 110 G HA2 0.058 4.017 3.960 -0.002 0.000 0.212 110 G HA3 0.058 4.017 3.960 -0.002 0.000 0.212 110 G C 0.456 174.941 174.900 -0.692 0.000 1.142 110 G CA 0.414 45.236 45.100 -0.464 0.000 0.789 110 G HN 0.603 nan 8.290 nan 0.000 0.535 111 Y N 0.482 120.882 120.300 0.167 0.000 2.767 111 Y HA 0.274 4.823 4.550 -0.002 0.000 0.254 111 Y C 0.579 176.584 175.900 0.176 0.000 1.133 111 Y CA -0.526 57.671 58.100 0.162 0.000 1.225 111 Y CB 0.299 38.875 38.460 0.194 0.000 1.312 111 Y HN 0.116 nan 8.280 nan 0.000 0.560 112 T N -2.157 112.565 114.554 0.279 0.000 2.906 112 T HA 0.609 4.958 4.350 -0.002 0.000 0.295 112 T C -3.225 171.548 174.700 0.122 0.000 1.061 112 T CA -2.744 59.483 62.100 0.212 0.000 1.000 112 T CB 2.752 71.761 68.868 0.235 0.000 1.103 112 T HN -0.333 nan 8.240 nan 0.000 0.486 113 P HA 0.541 nan 4.420 nan 0.000 0.277 113 P C -1.052 176.243 177.300 -0.009 0.000 1.240 113 P CA -0.648 62.432 63.100 -0.033 0.000 0.798 113 P CB 0.200 31.872 31.700 -0.046 0.000 0.979 114 F N -1.016 118.815 119.950 -0.198 0.000 2.588 114 F HA 0.772 5.298 4.527 -0.002 0.000 0.310 114 F C -0.402 175.403 175.800 0.008 0.000 1.082 114 F CA -1.163 56.738 58.000 -0.165 0.000 0.929 114 F CB 2.131 40.928 39.000 -0.339 0.000 1.254 114 F HN 0.316 nan 8.300 nan 0.000 0.455 115 E N 1.968 122.246 120.200 0.130 0.000 2.356 115 E HA 0.849 5.198 4.350 -0.002 0.000 0.275 115 E C -1.988 174.680 176.600 0.114 0.000 0.904 115 E CA -1.495 54.962 56.400 0.095 0.000 0.757 115 E CB 2.378 32.145 29.700 0.112 0.000 1.232 115 E HN 1.068 nan 8.360 nan 0.000 0.442 116 A N 1.948 124.819 122.820 0.086 0.000 2.486 116 A HA 0.383 4.702 4.320 -0.002 0.000 0.300 116 A C -1.316 176.286 177.584 0.030 0.000 1.048 116 A CA -0.853 51.226 52.037 0.071 0.000 0.696 116 A CB 1.797 20.852 19.000 0.092 0.000 1.278 116 A HN 0.691 nan 8.150 nan 0.000 0.405 117 D N 1.881 122.296 120.400 0.024 0.000 2.339 117 D HA 0.253 4.892 4.640 -0.002 0.000 0.256 117 D C 0.879 177.235 176.300 0.094 0.000 1.214 117 D CA 0.461 54.459 54.000 -0.004 0.000 0.877 117 D CB 1.267 42.053 40.800 -0.023 0.000 1.111 117 D HN 0.672 nan 8.370 nan 0.000 0.478 118 V N 1.188 121.151 119.914 0.082 0.000 3.276 118 V HA 0.093 4.212 4.120 -0.002 0.000 0.319 118 V C 1.642 177.804 176.094 0.113 0.000 1.427 118 V CA 0.050 62.489 62.300 0.232 0.000 1.102 118 V CB -0.201 31.741 31.823 0.198 0.000 1.020 118 V HN 0.436 nan 8.190 nan 0.000 0.456 119 T N 2.199 116.740 114.554 -0.021 0.000 2.653 119 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 119 T C -0.225 174.392 174.700 -0.138 0.000 1.035 119 T CA 2.666 64.723 62.100 -0.072 0.000 1.154 119 T CB -1.415 67.394 68.868 -0.099 0.000 0.862 119 T HN 0.567 nan 8.240 nan 0.000 0.441 120 P HA 0.074 nan 4.420 nan 0.000 0.245 120 P C 0.057 177.027 177.300 -0.549 0.000 1.212 120 P CA 0.679 63.482 63.100 -0.494 0.000 0.774 120 P CB -0.214 31.073 31.700 -0.690 0.000 0.999 121 Y N -2.192 118.131 120.300 0.039 0.000 2.531 121 Y HA 0.390 4.939 4.550 -0.002 0.000 0.249 121 Y C 0.778 176.712 175.900 0.057 0.000 1.168 121 Y CA -0.442 57.690 58.100 0.053 0.000 1.226 121 Y CB 0.471 38.968 38.460 0.062 0.000 1.177 121 Y HN -0.248 nan 8.280 nan 0.000 0.527 122 V N 0.619 120.608 119.914 0.125 0.000 3.114 122 V HA 0.578 4.697 4.120 -0.002 0.000 0.308 122 V C -1.365 174.776 176.094 0.079 0.000 1.168 122 V CA -1.247 61.120 62.300 0.112 0.000 1.015 122 V CB 3.054 34.955 31.823 0.131 0.000 1.050 122 V HN 0.008 nan 8.190 nan 0.000 0.433 123 I N 3.299 123.919 120.570 0.083 0.000 2.533 123 I HA 0.502 4.671 4.170 -0.002 0.000 0.290 123 I C 1.191 177.367 176.117 0.098 0.000 1.056 123 I CA -0.129 61.218 61.300 0.078 0.000 1.057 123 I CB 2.053 40.090 38.000 0.062 0.000 1.240 123 I HN 0.772 nan 8.210 nan 0.000 0.423 124 A N 4.485 127.371 122.820 0.109 0.000 1.957 124 A HA -0.268 4.051 4.320 -0.002 0.000 0.224 124 A C 1.893 179.531 177.584 0.089 0.000 1.287 124 A CA 2.746 54.854 52.037 0.119 0.000 0.682 124 A CB -1.076 17.988 19.000 0.107 0.000 0.833 124 A HN 0.983 nan 8.150 nan 0.000 0.482 125 G N -2.232 106.622 108.800 0.090 0.000 3.126 125 G HA2 0.311 4.270 3.960 -0.002 0.000 0.224 125 G HA3 0.311 4.270 3.960 -0.002 0.000 0.224 125 G C 0.480 175.500 174.900 0.201 0.000 1.142 125 G CA -0.163 45.001 45.100 0.106 0.000 0.759 125 G HN 0.313 nan 8.290 nan 0.000 0.550 126 K N 0.387 120.881 120.400 0.157 0.000 2.095 126 K HA 0.509 4.828 4.320 -0.002 0.000 0.252 126 K C -0.542 176.032 176.600 -0.042 0.000 0.977 126 K CA -0.502 55.847 56.287 0.104 0.000 0.900 126 K CB 1.724 34.252 32.500 0.047 0.000 1.060 126 K HN -0.007 nan 8.250 nan 0.000 0.449 127 S N 0.768 116.249 115.700 -0.365 0.000 2.462 127 S HA 0.496 4.965 4.470 -0.002 0.000 0.294 127 S C -0.484 173.931 174.600 -0.308 0.000 1.144 127 S CA -0.725 57.058 58.200 -0.695 0.000 1.088 127 S CB 0.334 62.690 63.200 -1.408 0.000 1.009 127 S HN 0.321 nan 8.310 nan 0.000 0.484 128 V N 3.309 123.101 119.914 -0.203 0.000 2.815 128 V HA 0.686 4.805 4.120 -0.002 0.000 0.314 128 V C -0.100 175.956 176.094 -0.063 0.000 1.064 128 V CA -1.328 60.926 62.300 -0.076 0.000 0.952 128 V CB 1.530 33.360 31.823 0.012 0.000 1.020 128 V HN 0.924 nan 8.190 nan 0.000 0.439 129 R N 2.301 122.802 120.500 0.001 0.000 2.297 129 R HA 0.675 5.014 4.340 -0.002 0.000 0.308 129 R C -1.211 175.161 176.300 0.119 0.000 1.029 129 R CA -0.553 55.566 56.100 0.032 0.000 0.929 129 R CB 0.905 31.236 30.300 0.051 0.000 1.046 129 R HN 0.869 nan 8.270 nan 0.000 0.461 130 I N 3.997 124.640 120.570 0.121 0.000 2.382 130 I HA 0.211 4.380 4.170 -0.002 0.000 0.285 130 I C -0.552 175.800 176.117 0.392 0.000 1.007 130 I CA -0.480 60.969 61.300 0.249 0.000 1.142 130 I CB 2.205 40.325 38.000 0.200 0.000 1.289 130 I HN 0.576 nan 8.210 nan 0.000 0.453 131 T N 5.765 120.637 114.554 0.530 0.000 2.797 131 T HA 0.556 4.904 4.350 -0.002 0.000 0.279 131 T C -0.279 174.885 174.700 0.774 0.000 0.991 131 T CA -0.488 62.023 62.100 0.686 0.000 0.979 131 T CB 1.986 71.289 68.868 0.726 0.000 0.943 131 T HN 0.151 nan 8.240 nan 0.000 0.444 132 V N 2.239 122.580 119.914 0.712 0.000 2.487 132 V HA 0.447 4.566 4.120 -0.002 0.000 0.298 132 V C -0.053 176.230 176.094 0.316 0.000 1.028 132 V CA -1.043 61.517 62.300 0.433 0.000 0.860 132 V CB 1.663 33.640 31.823 0.257 0.000 0.991 132 V HN 1.087 nan 8.190 nan 0.000 0.427 133 C N 6.652 125.965 119.300 0.023 0.000 2.255 133 C HA 0.788 5.247 4.460 -0.002 0.000 0.326 133 C C -0.113 174.760 174.990 -0.196 0.000 1.258 133 C CA -0.157 58.586 59.018 -0.458 0.000 1.676 133 C CB -0.236 27.098 27.740 -0.677 0.000 2.314 133 C HN 0.722 nan 8.230 nan 0.000 0.509 134 V N 6.596 126.450 119.914 -0.100 0.000 2.513 134 V HA 0.480 4.599 4.120 -0.002 0.000 0.299 134 V C -0.164 176.003 176.094 0.122 0.000 1.035 134 V CA -0.391 61.945 62.300 0.061 0.000 0.889 134 V CB 1.755 33.706 31.823 0.213 0.000 0.988 134 V HN 0.899 nan 8.190 nan 0.000 0.440 135 N N 2.443 121.268 118.700 0.209 0.000 2.314 135 N HA 0.363 5.102 4.740 -0.002 0.000 0.294 135 N C 0.274 175.919 175.510 0.225 0.000 1.029 135 N CA -0.651 52.510 53.050 0.185 0.000 0.845 135 N CB 1.378 39.931 38.487 0.109 0.000 1.321 135 N HN 0.809 nan 8.380 nan 0.000 0.481 136 N N 1.285 120.119 118.700 0.222 0.000 2.275 136 N HA 0.103 4.842 4.740 -0.002 0.000 0.236 136 N C -1.000 174.546 175.510 0.060 0.000 1.154 136 N CA -0.406 52.820 53.050 0.293 0.000 0.866 136 N CB 0.467 39.161 38.487 0.346 0.000 1.093 136 N HN 0.456 nan 8.380 nan 0.000 0.515 137 E N 1.405 121.574 120.200 -0.052 0.000 2.259 137 E HA 0.295 4.644 4.350 -0.002 0.000 0.281 137 E C -0.623 175.818 176.600 -0.265 0.000 1.027 137 E CA -0.426 55.879 56.400 -0.159 0.000 0.838 137 E CB 1.966 31.583 29.700 -0.138 0.000 1.066 137 E HN 0.261 nan 8.360 nan 0.000 0.401 138 L N 3.271 124.307 121.223 -0.313 0.000 2.325 138 L HA 0.434 4.773 4.340 -0.002 0.000 0.278 138 L C -0.016 176.675 176.870 -0.298 0.000 1.023 138 L CA -0.848 53.782 54.840 -0.350 0.000 0.811 138 L CB 1.026 42.838 42.059 -0.411 0.000 1.249 138 L HN 0.620 nan 8.230 nan 0.000 0.431 139 N N -0.409 118.133 118.700 -0.263 0.000 3.102 139 N HA 0.251 4.990 4.740 -0.002 0.000 0.299 139 N C -0.229 175.137 175.510 -0.241 0.000 1.482 139 N CA -0.941 51.964 53.050 -0.243 0.000 0.785 139 N CB 0.303 38.728 38.487 -0.102 0.000 1.680 139 N HN 0.490 nan 8.380 nan 0.000 0.594 140 W N -1.103 120.173 121.300 -0.040 0.000 2.538 140 W HA 0.037 4.696 4.660 -0.002 0.000 0.254 140 W C 0.943 177.444 176.519 -0.030 0.000 1.249 140 W CA 0.345 57.661 57.345 -0.048 0.000 1.253 140 W CB 0.173 29.608 29.460 -0.042 0.000 1.130 140 W HN 0.514 nan 8.180 nan 0.000 0.618 141 Q N -1.317 118.581 119.800 0.164 0.000 2.247 141 Q HA 0.115 4.454 4.340 -0.002 0.000 0.211 141 Q C 0.801 176.858 176.000 0.094 0.000 0.861 141 Q CA 0.335 56.224 55.803 0.144 0.000 0.949 141 Q CB 0.639 29.440 28.738 0.105 0.000 1.115 141 Q HN -0.135 nan 8.270 nan 0.000 0.507 142 T N -0.227 114.345 114.554 0.029 0.000 2.918 142 T HA 0.441 4.790 4.350 -0.002 0.000 0.283 142 T C -0.389 174.346 174.700 0.059 0.000 1.001 142 T CA -0.528 61.575 62.100 0.005 0.000 1.041 142 T CB 0.447 69.258 68.868 -0.094 0.000 1.028 142 T HN 0.002 nan 8.240 nan 0.000 0.511 143 I N 6.523 127.153 120.570 0.100 0.000 2.503 143 I HA 0.366 4.535 4.170 -0.002 0.000 0.277 143 I C -2.325 173.921 176.117 0.216 0.000 1.078 143 I CA -2.472 58.931 61.300 0.172 0.000 1.184 143 I CB 0.381 38.472 38.000 0.151 0.000 1.353 143 I HN 0.477 nan 8.210 nan 0.000 0.490 144 P HA 0.576 nan 4.420 nan 0.000 0.290 144 P C -2.961 174.328 177.300 -0.019 0.000 1.307 144 P CA -2.182 61.011 63.100 0.155 0.000 0.948 144 P CB 2.014 33.792 31.700 0.130 0.000 1.312 145 P HA 0.367 nan 4.420 nan 0.000 0.274 145 P C -0.083 176.947 177.300 -0.450 0.000 1.256 145 P CA 0.369 63.262 63.100 -0.346 0.000 0.795 145 P CB 0.587 31.967 31.700 -0.533 0.000 1.038 146 G N -0.241 108.158 108.800 -0.668 0.000 2.506 146 G HA2 0.565 4.524 3.960 -0.002 0.000 0.292 146 G HA3 0.565 4.524 3.960 -0.002 0.000 0.292 146 G C -1.836 172.652 174.900 -0.687 0.000 1.425 146 G CA -0.771 43.870 45.100 -0.765 0.000 0.788 146 G HN 0.381 nan 8.290 nan 0.000 0.490 147 M N 1.571 120.861 119.600 -0.516 0.000 2.124 147 M HA 0.370 4.849 4.480 -0.002 0.000 0.280 147 M C 0.070 176.254 176.300 -0.192 0.000 0.954 147 M CA -0.922 54.213 55.300 -0.275 0.000 0.958 147 M CB 2.047 34.591 32.600 -0.092 0.000 1.611 147 M HN 0.658 nan 8.290 nan 0.000 0.449 148 V N 2.652 122.475 119.914 -0.152 0.000 2.614 148 V HA 0.477 4.596 4.120 -0.002 0.000 0.291 148 V C -0.688 175.363 176.094 -0.072 0.000 1.049 148 V CA -0.072 62.160 62.300 -0.114 0.000 1.038 148 V CB 0.743 32.499 31.823 -0.111 0.000 0.980 148 V HN 0.697 nan 8.190 nan 0.000 0.481 149 I N 4.709 125.242 120.570 -0.061 0.000 2.362 149 I HA 0.437 4.606 4.170 -0.002 0.000 0.289 149 I C 0.483 176.580 176.117 -0.033 0.000 0.994 149 I CA 0.264 61.543 61.300 -0.036 0.000 1.158 149 I CB 1.951 39.934 38.000 -0.029 0.000 1.315 149 I HN 0.794 nan 8.210 nan 0.000 0.451 150 T N 5.138 119.678 114.554 -0.024 0.000 2.753 150 T HA 0.330 4.679 4.350 -0.002 0.000 0.297 150 T C -0.173 174.520 174.700 -0.011 0.000 0.981 150 T CA -0.789 61.298 62.100 -0.020 0.000 0.956 150 T CB 0.259 69.115 68.868 -0.020 0.000 0.936 150 T HN 0.606 nan 8.240 nan 0.000 0.463 151 D N 1.721 122.116 120.400 -0.008 0.000 2.393 151 D HA 0.040 4.678 4.640 -0.002 0.000 0.246 151 D C 1.148 177.448 176.300 0.000 0.000 1.275 151 D CA -0.611 53.388 54.000 -0.002 0.000 0.979 151 D CB 0.684 41.485 40.800 0.001 0.000 1.101 151 D HN 0.518 nan 8.370 nan 0.000 0.505 152 E N -0.762 119.439 120.200 0.003 0.000 2.209 152 E HA -0.200 4.149 4.350 -0.002 0.000 0.196 152 E C 1.002 177.605 176.600 0.005 0.000 0.993 152 E CA 1.007 57.410 56.400 0.004 0.000 0.819 152 E CB -0.428 29.275 29.700 0.005 0.000 0.745 152 E HN 0.360 nan 8.360 nan 0.000 0.477 153 N N 0.140 118.844 118.700 0.007 0.000 2.398 153 N HA 0.015 4.754 4.740 -0.002 0.000 0.188 153 N C 0.970 176.485 175.510 0.009 0.000 1.122 153 N CA 0.888 53.944 53.050 0.009 0.000 0.866 153 N CB 1.050 39.545 38.487 0.014 0.000 0.970 153 N HN 0.360 nan 8.380 nan 0.000 0.462 154 G N 1.542 110.344 108.800 0.004 0.000 2.143 154 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.248 154 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.248 154 G C 0.086 174.985 174.900 -0.002 0.000 0.991 154 G CA 0.126 45.226 45.100 0.000 0.000 0.689 154 G HN 0.400 nan 8.290 nan 0.000 0.522 155 K N 0.977 121.378 120.400 0.001 0.000 2.285 155 K HA 0.400 4.719 4.320 -0.002 0.000 0.286 155 K C 0.729 177.317 176.600 -0.021 0.000 1.072 155 K CA -0.604 55.683 56.287 -0.001 0.000 0.913 155 K CB 0.284 32.793 32.500 0.015 0.000 1.067 155 K HN 0.236 nan 8.250 nan 0.000 0.479 156 K N 2.913 123.285 120.400 -0.047 0.000 2.355 156 K HA 0.003 4.322 4.320 -0.002 0.000 0.270 156 K C -0.435 176.124 176.600 -0.070 0.000 1.003 156 K CA 0.200 56.444 56.287 -0.073 0.000 0.957 156 K CB 0.595 33.024 32.500 -0.118 0.000 0.939 156 K HN 0.295 nan 8.250 nan 0.000 0.482 157 K N 2.543 122.903 120.400 -0.067 0.000 2.652 157 K HA 0.075 4.394 4.320 -0.002 0.000 0.249 157 K C -1.566 174.991 176.600 -0.072 0.000 0.986 157 K CA -0.518 55.736 56.287 -0.054 0.000 0.867 157 K CB 1.353 33.832 32.500 -0.035 0.000 1.201 157 K HN 0.299 nan 8.250 nan 0.000 0.450 158 Q N 1.964 121.721 119.800 -0.071 0.000 2.304 158 Q HA 0.390 4.729 4.340 -0.002 0.000 0.260 158 Q C -0.974 174.985 176.000 -0.068 0.000 0.965 158 Q CA 0.328 56.084 55.803 -0.077 0.000 0.898 158 Q CB 1.222 29.915 28.738 -0.076 0.000 1.196 158 Q HN 0.516 nan 8.270 nan 0.000 0.402 159 S N 4.192 119.806 115.700 -0.143 0.000 2.513 159 S HA 0.838 5.307 4.470 -0.002 0.000 0.299 159 S C -1.569 172.752 174.600 -0.465 0.000 1.087 159 S CA -0.503 57.523 58.200 -0.291 0.000 1.012 159 S CB 0.364 63.425 63.200 -0.232 0.000 1.044 159 S HN 0.584 nan 8.310 nan 0.000 0.485 160 Y N 0.658 120.473 120.300 -0.809 0.000 2.744 160 Y HA 0.718 5.267 4.550 -0.002 0.000 0.330 160 Y C -0.883 174.366 175.900 -1.085 0.000 1.263 160 Y CA -1.346 55.995 58.100 -1.266 0.000 1.065 160 Y CB 0.588 38.478 38.460 -0.950 0.000 1.306 160 Y HN 0.398 nan 8.280 nan 0.000 0.459 161 F N 0.612 120.455 119.950 -0.178 0.000 2.735 161 F HA 0.289 4.815 4.527 -0.002 0.000 0.308 161 F C 0.363 176.153 175.800 -0.016 0.000 1.112 161 F CA -0.840 57.086 58.000 -0.123 0.000 1.235 161 F CB -0.192 38.769 39.000 -0.066 0.000 1.027 161 F HN 0.603 nan 8.300 nan 0.000 0.528 162 H N -2.045 117.068 119.070 0.072 0.000 2.676 162 H HA 0.413 4.968 4.556 -0.001 0.000 0.352 162 H C -0.006 175.348 175.328 0.044 0.000 1.193 162 H CA -0.617 55.446 56.048 0.025 0.000 1.243 162 H CB 1.456 31.124 29.762 -0.157 0.000 1.751 162 H HN -0.107 nan 8.280 nan 0.000 0.567 163 D N 0.401 120.999 120.400 0.331 0.000 2.120 163 D HA -0.006 4.633 4.640 -0.002 0.000 0.202 163 D C 0.528 177.144 176.300 0.526 0.000 0.972 163 D CA 0.564 54.839 54.000 0.458 0.000 0.837 163 D CB -0.129 41.098 40.800 0.712 0.000 0.989 163 D HN 0.419 nan 8.370 nan 0.000 0.469 164 F N -0.533 119.826 119.950 0.682 0.000 2.410 164 F HA 0.316 4.842 4.527 -0.001 0.000 0.334 164 F C 0.247 176.381 175.800 0.558 0.000 1.134 164 F CA -1.561 56.786 58.000 0.580 0.000 1.227 164 F CB -0.110 39.069 39.000 0.298 0.000 1.194 164 F HN -0.237 nan 8.300 nan 0.000 0.571 165 F N 2.491 122.707 119.950 0.442 0.000 2.553 165 F HA 0.087 4.613 4.527 -0.002 0.000 0.356 165 F C 0.768 176.630 175.800 0.104 0.000 1.142 165 F CA -0.084 58.005 58.000 0.148 0.000 1.322 165 F CB 0.261 39.138 39.000 -0.205 0.000 1.126 165 F HN 0.665 nan 8.300 nan 0.000 0.599 166 N N 4.732 122.913 118.700 -0.864 0.000 3.124 166 N HA 0.056 4.795 4.740 -0.002 0.000 0.284 166 N C -1.413 173.896 175.510 -0.334 0.000 1.209 166 N CA -0.094 52.621 53.050 -0.557 0.000 1.149 166 N CB -0.668 37.273 38.487 -0.910 0.000 1.434 166 N HN 0.387 nan 8.380 nan 0.000 0.529 167 Y N 0.830 121.213 120.300 0.138 0.000 2.411 167 Y HA 0.386 4.935 4.550 -0.002 0.000 0.333 167 Y C 0.929 176.895 175.900 0.110 0.000 1.186 167 Y CA -0.038 58.182 58.100 0.201 0.000 1.381 167 Y CB 0.784 39.373 38.460 0.216 0.000 1.273 167 Y HN 0.385 nan 8.280 nan 0.000 0.546 168 A N 1.111 124.006 122.820 0.124 0.000 2.524 168 A HA 0.935 5.254 4.320 -0.002 0.000 0.286 168 A C -0.000 177.559 177.584 -0.041 0.000 1.203 168 A CA -0.197 51.805 52.037 -0.058 0.000 0.736 168 A CB 1.312 20.386 19.000 0.123 0.000 1.322 168 A HN 1.435 nan 8.150 nan 0.000 0.424 169 G N -1.409 107.416 108.800 0.043 0.000 2.422 169 G HA2 0.188 4.147 3.960 -0.002 0.000 0.607 169 G HA3 0.188 4.147 3.960 -0.002 0.000 0.607 169 G C -0.644 174.071 174.900 -0.308 0.000 1.270 169 G CA -0.427 44.806 45.100 0.222 0.000 0.992 169 G HN 1.254 nan 8.290 nan 0.000 0.499 170 I N 1.462 121.810 120.570 -0.370 0.000 2.278 170 I HA 0.184 4.353 4.170 -0.002 0.000 0.300 170 I C 1.343 177.354 176.117 -0.176 0.000 1.174 170 I CA -0.147 60.919 61.300 -0.389 0.000 1.347 170 I CB -0.134 37.519 38.000 -0.578 0.000 1.473 170 I HN 0.604 nan 8.210 nan 0.000 0.595 171 H N 4.569 123.562 119.070 -0.127 0.000 2.546 171 H HA 0.129 4.684 4.556 -0.002 0.000 0.277 171 H C 0.718 176.022 175.328 -0.040 0.000 1.004 171 H CA 0.457 56.451 56.048 -0.089 0.000 1.231 171 H CB 0.330 30.032 29.762 -0.101 0.000 1.382 171 H HN 0.519 nan 8.280 nan 0.000 0.580 172 R N -0.572 119.956 120.500 0.048 0.000 2.869 172 R HA 0.297 4.636 4.340 -0.002 0.000 0.263 172 R C -0.544 175.735 176.300 -0.036 0.000 1.066 172 R CA -0.825 55.285 56.100 0.018 0.000 0.960 172 R CB 1.803 32.096 30.300 -0.011 0.000 1.221 172 R HN -0.078 nan 8.270 nan 0.000 0.474 173 S N 0.724 116.390 115.700 -0.058 0.000 2.558 173 S HA 0.079 4.548 4.470 -0.002 0.000 0.293 173 S C -0.490 174.043 174.600 -0.111 0.000 1.292 173 S CA -0.259 57.903 58.200 -0.063 0.000 1.063 173 S CB 0.589 63.742 63.200 -0.078 0.000 0.831 173 S HN 0.336 nan 8.310 nan 0.000 0.499 174 V N 6.653 126.495 119.914 -0.120 0.000 2.487 174 V HA 0.805 4.924 4.120 -0.002 0.000 0.298 174 V C -0.586 175.401 176.094 -0.179 0.000 1.028 174 V CA -0.795 61.332 62.300 -0.288 0.000 0.860 174 V CB 1.174 32.764 31.823 -0.388 0.000 0.991 174 V HN 0.932 nan 8.190 nan 0.000 0.427 175 M N 5.862 125.331 119.600 -0.218 0.000 2.667 175 M HA 0.670 5.149 4.480 -0.002 0.000 0.286 175 M C -2.111 174.185 176.300 -0.008 0.000 1.270 175 M CA -0.927 54.341 55.300 -0.053 0.000 0.826 175 M CB 2.505 35.099 32.600 -0.010 0.000 1.743 175 M HN 0.535 nan 8.290 nan 0.000 0.460 176 L N 2.932 124.231 121.223 0.126 0.000 2.349 176 L HA 0.661 5.000 4.340 -0.002 0.000 0.278 176 L C -1.753 175.297 176.870 0.300 0.000 0.996 176 L CA -0.415 54.539 54.840 0.190 0.000 0.825 176 L CB 1.830 44.041 42.059 0.254 0.000 1.243 176 L HN 1.001 nan 8.230 nan 0.000 0.412 177 Y N 1.856 122.130 120.300 -0.042 0.000 2.669 177 Y HA 0.759 5.308 4.550 -0.002 0.000 0.335 177 Y C -1.092 174.536 175.900 -0.453 0.000 1.116 177 Y CA -0.837 57.149 58.100 -0.190 0.000 1.081 177 Y CB 2.051 40.441 38.460 -0.117 0.000 1.297 177 Y HN 0.374 nan 8.280 nan 0.000 0.484 178 T N 1.782 116.059 114.554 -0.461 0.000 2.921 178 T HA 0.598 4.947 4.350 -0.002 0.000 0.297 178 T C -1.141 173.361 174.700 -0.330 0.000 1.013 178 T CA -0.547 61.148 62.100 -0.674 0.000 0.990 178 T CB 1.324 69.510 68.868 -1.135 0.000 1.023 178 T HN 0.948 nan 8.240 nan 0.000 0.447 179 T N 1.303 115.661 114.554 -0.326 0.000 2.900 179 T HA 0.705 5.054 4.350 -0.002 0.000 0.303 179 T C -3.231 171.371 174.700 -0.162 0.000 1.142 179 T CA -2.497 59.486 62.100 -0.194 0.000 1.007 179 T CB 1.709 70.465 68.868 -0.187 0.000 1.156 179 T HN 0.136 nan 8.240 nan 0.000 0.490 180 P HA 0.209 nan 4.420 nan 0.000 0.266 180 P C 0.804 178.082 177.300 -0.036 0.000 1.195 180 P CA -0.297 62.778 63.100 -0.042 0.000 0.768 180 P CB 0.400 32.110 31.700 0.017 0.000 0.838 181 N N 0.755 119.436 118.700 -0.032 0.000 2.417 181 N HA -0.112 4.627 4.740 -0.002 0.000 0.187 181 N C 1.234 176.751 175.510 0.012 0.000 1.027 181 N CA 1.353 54.389 53.050 -0.024 0.000 0.891 181 N CB -0.288 38.186 38.487 -0.022 0.000 0.956 181 N HN 0.452 nan 8.380 nan 0.000 0.442 182 T N -0.571 114.010 114.554 0.045 0.000 2.643 182 T HA -0.111 4.238 4.350 -0.002 0.000 0.256 182 T C 0.272 175.076 174.700 0.173 0.000 1.061 182 T CA 0.801 62.956 62.100 0.091 0.000 1.163 182 T CB 0.047 68.976 68.868 0.103 0.000 0.865 182 T HN 0.329 nan 8.240 nan 0.000 0.407 183 W N 1.597 122.883 121.300 -0.023 0.000 2.538 183 W HA 0.570 5.231 4.660 0.001 0.000 0.322 183 W C -0.239 176.263 176.519 -0.029 0.000 1.028 183 W CA -1.599 55.730 57.345 -0.026 0.000 1.228 183 W CB 0.904 30.359 29.460 -0.008 0.000 1.356 183 W HN -0.114 nan 8.180 nan 0.000 0.452 184 V N 3.639 123.478 119.914 -0.126 0.000 2.695 184 V HA 0.086 4.205 4.120 -0.002 0.000 0.230 184 V C 0.894 176.638 176.094 -0.583 0.000 1.110 184 V CA 1.787 63.856 62.300 -0.384 0.000 1.159 184 V CB -0.130 31.611 31.823 -0.136 0.000 0.875 184 V HN 0.569 nan 8.190 nan 0.000 0.502 185 D N -2.340 117.937 120.400 -0.205 0.000 2.516 185 D HA 0.232 4.871 4.640 -0.002 0.000 0.241 185 D C -0.378 175.949 176.300 0.046 0.000 1.246 185 D CA 0.004 53.937 54.000 -0.113 0.000 0.808 185 D CB 0.494 41.261 40.800 -0.055 0.000 1.147 185 D HN 0.356 nan 8.370 nan 0.000 0.527 186 D N 0.048 120.567 120.400 0.198 0.000 2.857 186 D HA 0.559 5.198 4.640 -0.002 0.000 0.227 186 D C -1.090 175.297 176.300 0.144 0.000 1.192 186 D CA -0.379 53.742 54.000 0.203 0.000 0.857 186 D CB 2.111 43.190 40.800 0.466 0.000 1.645 186 D HN -0.004 nan 8.370 nan 0.000 0.482 187 I N 0.692 121.259 120.570 -0.005 0.000 2.865 187 I HA 0.508 4.677 4.170 -0.002 0.000 0.302 187 I C -0.587 175.414 176.117 -0.193 0.000 1.140 187 I CA -0.631 60.631 61.300 -0.063 0.000 1.021 187 I CB 2.766 40.755 38.000 -0.018 0.000 1.233 187 I HN 0.121 nan 8.210 nan 0.000 0.427 188 T N 3.330 117.723 114.554 -0.269 0.000 3.032 188 T HA 0.585 4.934 4.350 -0.002 0.000 0.312 188 T C -0.939 173.649 174.700 -0.186 0.000 1.078 188 T CA -0.487 61.410 62.100 -0.337 0.000 1.028 188 T CB 2.141 70.572 68.868 -0.729 0.000 1.091 188 T HN 0.242 nan 8.240 nan 0.000 0.457 189 V N 2.940 122.779 119.914 -0.124 0.000 2.823 189 V HA 0.827 4.946 4.120 -0.002 0.000 0.312 189 V C -0.761 175.291 176.094 -0.069 0.000 1.072 189 V CA -0.759 61.505 62.300 -0.061 0.000 0.937 189 V CB 2.281 34.074 31.823 -0.049 0.000 1.013 189 V HN 0.731 nan 8.190 nan 0.000 0.430 190 V N 2.227 122.112 119.914 -0.049 0.000 2.733 190 V HA 0.648 4.767 4.120 -0.002 0.000 0.306 190 V C -0.259 175.728 176.094 -0.178 0.000 1.084 190 V CA -0.487 61.736 62.300 -0.129 0.000 0.905 190 V CB 2.430 34.193 31.823 -0.100 0.000 1.010 190 V HN 1.030 nan 8.190 nan 0.000 0.424 191 T N 0.742 115.133 114.554 -0.272 0.000 2.815 191 T HA 0.604 4.953 4.350 -0.002 0.000 0.289 191 T C -0.634 173.893 174.700 -0.288 0.000 1.000 191 T CA -0.640 61.349 62.100 -0.184 0.000 0.958 191 T CB 0.716 69.521 68.868 -0.104 0.000 0.944 191 T HN 0.651 nan 8.240 nan 0.000 0.442 192 H N 1.954 121.022 119.070 -0.004 0.000 2.502 192 H HA 0.715 5.270 4.556 -0.002 0.000 0.338 192 H C -0.006 175.164 175.328 -0.264 0.000 1.155 192 H CA -0.757 55.195 56.048 -0.159 0.000 1.237 192 H CB 2.099 31.719 29.762 -0.237 0.000 1.534 192 H HN 0.769 nan 8.280 nan 0.000 0.523 193 V N -1.666 118.131 119.914 -0.195 0.000 2.851 193 V HA 0.679 4.798 4.120 -0.002 0.000 0.307 193 V C -0.070 176.108 176.094 0.141 0.000 1.129 193 V CA -0.442 61.842 62.300 -0.026 0.000 0.932 193 V CB 1.383 33.232 31.823 0.043 0.000 1.024 193 V HN 0.911 nan 8.190 nan 0.000 0.426 194 A N 2.795 125.699 122.820 0.140 0.000 1.982 194 A HA 0.398 4.717 4.320 -0.002 0.000 0.217 194 A C 1.335 178.927 177.584 0.013 0.000 1.457 194 A CA 0.817 52.893 52.037 0.066 0.000 0.654 194 A CB -0.038 19.038 19.000 0.127 0.000 1.150 194 A HN 0.899 nan 8.150 nan 0.000 0.509 195 Q N -1.001 118.848 119.800 0.083 0.000 2.106 195 Q HA 0.241 4.580 4.340 -0.002 0.000 0.273 195 Q C -1.212 174.850 176.000 0.104 0.000 0.853 195 Q CA 0.043 55.890 55.803 0.073 0.000 1.118 195 Q CB 0.858 29.613 28.738 0.027 0.000 1.240 195 Q HN 0.607 nan 8.270 nan 0.000 0.445 196 D N -1.734 118.749 120.400 0.139 0.000 3.059 196 D HA -0.216 4.423 4.640 -0.002 0.000 0.213 196 D C -0.272 176.075 176.300 0.078 0.000 1.144 196 D CA 1.096 55.161 54.000 0.108 0.000 0.975 196 D CB -2.008 38.849 40.800 0.095 0.000 1.125 196 D HN 0.431 nan 8.370 nan 0.000 0.412 197 C N 0.443 119.788 119.300 0.076 0.000 2.641 197 C HA 0.358 4.817 4.460 -0.002 0.000 0.318 197 C C 1.370 176.406 174.990 0.076 0.000 1.490 197 C CA -1.136 57.916 59.018 0.056 0.000 2.260 197 C CB -0.063 27.707 27.740 0.049 0.000 2.103 197 C HN 0.291 nan 8.230 nan 0.000 0.641 198 N N 0.811 119.542 118.700 0.052 0.000 2.206 198 N HA 0.250 4.989 4.740 -0.002 0.000 0.226 198 N C -0.441 175.157 175.510 0.147 0.000 1.272 198 N CA 0.881 53.963 53.050 0.053 0.000 0.863 198 N CB -0.221 38.264 38.487 -0.004 0.000 1.092 198 N HN 0.906 nan 8.380 nan 0.000 0.440 199 H N -2.262 116.812 119.070 0.007 0.000 2.904 199 H HA 0.531 5.087 4.556 0.001 0.000 0.290 199 H C -1.203 174.132 175.328 0.011 0.000 1.437 199 H CA -0.403 55.658 56.048 0.023 0.000 1.147 199 H CB 0.481 30.284 29.762 0.068 0.000 1.824 199 H HN 0.636 nan 8.280 nan 0.000 0.505 200 A N 0.419 123.337 122.820 0.164 0.000 2.259 200 A HA 0.628 4.947 4.320 -0.002 0.000 0.278 200 A C -0.710 176.991 177.584 0.196 0.000 1.107 200 A CA -0.063 52.045 52.037 0.118 0.000 0.828 200 A CB 0.475 19.502 19.000 0.045 0.000 1.111 200 A HN 0.496 nan 8.150 nan 0.000 0.498 201 S N 0.050 115.814 115.700 0.106 0.000 2.745 201 S HA 0.351 4.820 4.470 -0.002 0.000 0.283 201 S C -0.645 174.018 174.600 0.105 0.000 1.170 201 S CA -0.503 57.748 58.200 0.086 0.000 1.119 201 S CB 1.066 64.267 63.200 0.000 0.000 1.035 201 S HN 0.564 nan 8.310 nan 0.000 0.483 202 V N 4.864 124.880 119.914 0.171 0.000 2.458 202 V HA 0.068 4.187 4.120 -0.002 0.000 0.287 202 V C 0.481 176.650 176.094 0.125 0.000 1.009 202 V CA 0.263 62.663 62.300 0.168 0.000 1.091 202 V CB -0.137 31.839 31.823 0.255 0.000 0.960 202 V HN 0.864 nan 8.190 nan 0.000 0.476 203 D N 5.635 126.109 120.400 0.125 0.000 2.340 203 D HA 0.523 5.162 4.640 -0.002 0.000 0.243 203 D C -0.965 175.483 176.300 0.247 0.000 0.988 203 D CA -0.724 53.352 54.000 0.127 0.000 0.959 203 D CB 2.216 43.063 40.800 0.079 0.000 1.226 203 D HN 0.525 nan 8.370 nan 0.000 0.509 204 W N 2.582 123.881 121.300 -0.001 0.000 3.954 204 W HA 0.355 5.013 4.660 -0.004 0.000 0.268 204 W C -2.414 174.103 176.519 -0.004 0.000 1.285 204 W CA -0.697 56.645 57.345 -0.006 0.000 1.240 204 W CB -0.152 29.311 29.460 0.005 0.000 1.247 204 W HN 0.686 nan 8.180 nan 0.000 0.553 205 Q N 4.378 124.462 119.800 0.473 0.000 2.738 205 Q HA 0.632 4.971 4.340 -0.002 0.000 0.301 205 Q C -1.758 174.397 176.000 0.259 0.000 0.901 205 Q CA -0.424 55.520 55.803 0.235 0.000 0.756 205 Q CB 1.469 30.238 28.738 0.052 0.000 1.463 205 Q HN 1.326 nan 8.270 nan 0.000 0.432 206 V N -0.793 119.243 119.914 0.203 0.000 2.713 206 V HA 0.760 4.879 4.120 -0.002 0.000 0.307 206 V C -0.103 175.988 176.094 -0.004 0.000 1.052 206 V CA -0.330 62.049 62.300 0.131 0.000 0.967 206 V CB 1.618 33.548 31.823 0.178 0.000 1.019 206 V HN 0.618 nan 8.190 nan 0.000 0.459 207 V N 3.182 123.021 119.914 -0.125 0.000 3.432 207 V HA 0.523 4.642 4.120 -0.002 0.000 0.298 207 V C 1.258 177.405 176.094 0.088 0.000 1.464 207 V CA 0.255 62.300 62.300 -0.423 0.000 1.046 207 V CB -0.290 31.166 31.823 -0.612 0.000 0.887 207 V HN 1.968 nan 8.190 nan 0.000 0.441 208 A N 2.072 124.960 122.820 0.114 0.000 2.519 208 A HA -0.283 4.036 4.320 -0.002 0.000 0.297 208 A C 0.706 178.334 177.584 0.073 0.000 1.472 208 A CA 1.196 53.296 52.037 0.105 0.000 0.739 208 A CB -2.319 16.774 19.000 0.156 0.000 1.096 208 A HN 1.202 nan 8.150 nan 0.000 0.414 209 N N -2.556 116.159 118.700 0.026 0.000 2.791 209 N HA -0.042 4.697 4.740 -0.002 0.000 0.250 209 N C 0.143 175.658 175.510 0.008 0.000 1.082 209 N CA 0.988 54.045 53.050 0.012 0.000 0.680 209 N CB -0.979 37.519 38.487 0.019 0.000 0.918 209 N HN 2.168 nan 8.380 nan 0.000 0.555 210 G N 0.558 109.342 108.800 -0.027 0.000 2.720 210 G HA2 0.309 4.268 3.960 -0.002 0.000 0.295 210 G HA3 0.309 4.268 3.960 -0.002 0.000 0.295 210 G C -1.621 173.226 174.900 -0.087 0.000 1.437 210 G CA -0.634 44.440 45.100 -0.042 0.000 0.886 210 G HN 0.214 nan 8.290 nan 0.000 0.509 211 D N 0.476 120.834 120.400 -0.070 0.000 2.308 211 D HA 0.339 4.978 4.640 -0.002 0.000 0.251 211 D C 0.241 176.473 176.300 -0.112 0.000 1.127 211 D CA 0.178 54.130 54.000 -0.080 0.000 0.876 211 D CB 2.520 43.291 40.800 -0.049 0.000 1.176 211 D HN 0.396 nan 8.370 nan 0.000 0.446 212 V N 0.481 120.312 119.914 -0.138 0.000 2.513 212 V HA 0.616 4.735 4.120 -0.002 0.000 0.299 212 V C -0.200 175.832 176.094 -0.104 0.000 1.035 212 V CA -0.554 61.641 62.300 -0.175 0.000 0.889 212 V CB 1.645 33.295 31.823 -0.288 0.000 0.988 212 V HN 0.540 nan 8.190 nan 0.000 0.440 213 S N 4.261 119.913 115.700 -0.081 0.000 2.537 213 S HA 0.861 5.330 4.470 -0.002 0.000 0.301 213 S C -0.709 173.872 174.600 -0.031 0.000 1.092 213 S CA -0.750 57.425 58.200 -0.042 0.000 1.048 213 S CB 1.757 64.945 63.200 -0.020 0.000 1.053 213 S HN 1.120 nan 8.310 nan 0.000 0.501 214 V N 1.648 121.555 119.914 -0.011 0.000 2.540 214 V HA 0.597 4.715 4.120 -0.002 0.000 0.302 214 V C -0.649 175.459 176.094 0.023 0.000 1.035 214 V CA -0.496 61.809 62.300 0.008 0.000 0.873 214 V CB 1.663 33.490 31.823 0.007 0.000 0.992 214 V HN 1.052 nan 8.190 nan 0.000 0.428 215 E N 4.617 124.841 120.200 0.041 0.000 2.241 215 E HA 0.449 4.798 4.350 -0.002 0.000 0.263 215 E C -1.653 174.988 176.600 0.068 0.000 0.882 215 E CA -0.576 55.853 56.400 0.048 0.000 0.769 215 E CB 1.813 31.542 29.700 0.048 0.000 1.185 215 E HN 0.604 nan 8.360 nan 0.000 0.415 216 L N 5.114 126.379 121.223 0.071 0.000 2.257 216 L HA 0.511 4.850 4.340 -0.002 0.000 0.290 216 L C -0.317 176.650 176.870 0.161 0.000 1.044 216 L CA -0.331 54.573 54.840 0.106 0.000 0.810 216 L CB 0.717 42.809 42.059 0.056 0.000 1.193 216 L HN 0.586 nan 8.230 nan 0.000 0.425 217 R N 2.223 122.845 120.500 0.203 0.000 2.832 217 R HA 0.333 4.672 4.340 -0.002 0.000 0.271 217 R C -0.846 175.586 176.300 0.219 0.000 0.996 217 R CA -0.819 55.390 56.100 0.181 0.000 0.977 217 R CB 1.910 32.269 30.300 0.099 0.000 1.168 217 R HN 0.531 nan 8.270 nan 0.000 0.482 218 D N 0.162 120.640 120.400 0.130 0.000 2.414 218 D HA 0.163 4.802 4.640 -0.002 0.000 0.259 218 D C 0.730 176.988 176.300 -0.070 0.000 1.269 218 D CA 0.143 54.166 54.000 0.039 0.000 1.028 218 D CB 1.154 42.007 40.800 0.089 0.000 1.093 218 D HN 0.580 nan 8.370 nan 0.000 0.545 219 A N 0.271 123.007 122.820 -0.140 0.000 2.066 219 A HA -0.100 4.218 4.320 -0.002 0.000 0.218 219 A C 1.232 178.755 177.584 -0.102 0.000 1.157 219 A CA 1.048 52.949 52.037 -0.226 0.000 0.670 219 A CB -0.089 18.664 19.000 -0.412 0.000 0.804 219 A HN 0.428 nan 8.150 nan 0.000 0.453 220 D N -0.450 119.934 120.400 -0.027 0.000 2.349 220 D HA 0.030 4.669 4.640 -0.002 0.000 0.224 220 D C 0.177 176.476 176.300 -0.002 0.000 1.029 220 D CA 0.422 54.418 54.000 -0.006 0.000 0.879 220 D CB 0.106 40.923 40.800 0.028 0.000 0.906 220 D HN 0.320 nan 8.370 nan 0.000 0.528 221 Q N -0.502 119.296 119.800 -0.003 0.000 2.465 221 Q HA -0.208 4.131 4.340 -0.002 0.000 0.248 221 Q C 0.187 176.204 176.000 0.029 0.000 0.819 221 Q CA 0.620 56.428 55.803 0.008 0.000 1.219 221 Q CB -2.392 26.343 28.738 -0.004 0.000 1.472 221 Q HN 0.679 nan 8.270 nan 0.000 0.630 222 Q N -0.929 118.896 119.800 0.043 0.000 2.230 222 Q HA 0.601 4.940 4.340 -0.002 0.000 0.248 222 Q C -0.060 175.985 176.000 0.074 0.000 0.915 222 Q CA -0.673 55.161 55.803 0.052 0.000 0.900 222 Q CB 1.434 30.203 28.738 0.052 0.000 1.229 222 Q HN 0.002 nan 8.270 nan 0.000 0.439 223 V N 3.137 123.089 119.914 0.064 0.000 2.649 223 V HA 0.095 4.214 4.120 -0.002 0.000 0.292 223 V C 0.347 176.488 176.094 0.078 0.000 1.055 223 V CA -0.324 62.020 62.300 0.072 0.000 1.023 223 V CB 1.275 33.129 31.823 0.050 0.000 0.992 223 V HN 0.840 nan 8.190 nan 0.000 0.480 224 V N 2.788 122.758 119.914 0.093 0.000 3.426 224 V HA 0.743 4.862 4.120 -0.002 0.000 0.279 224 V C 0.314 176.434 176.094 0.043 0.000 1.544 224 V CA 0.930 63.281 62.300 0.084 0.000 1.017 224 V CB 0.573 32.493 31.823 0.162 0.000 0.821 224 V HN 1.093 nan 8.190 nan 0.000 0.432 225 A N -0.840 122.003 122.820 0.038 0.000 2.590 225 A HA 0.698 5.017 4.320 -0.002 0.000 0.294 225 A C -0.561 177.034 177.584 0.018 0.000 1.046 225 A CA -0.024 52.022 52.037 0.014 0.000 0.684 225 A CB 1.327 20.323 19.000 -0.007 0.000 1.279 225 A HN 0.129 nan 8.150 nan 0.000 0.415 226 T N 0.086 114.645 114.554 0.009 0.000 2.906 226 T HA 0.871 5.220 4.350 -0.002 0.000 0.295 226 T C -0.105 174.597 174.700 0.003 0.000 1.075 226 T CA -0.214 61.892 62.100 0.009 0.000 1.005 226 T CB 2.169 71.042 68.868 0.008 0.000 1.136 226 T HN 1.975 nan 8.240 nan 0.000 0.498 227 G N 0.708 109.509 108.800 0.002 0.000 2.728 227 G HA2 0.441 4.400 3.960 -0.002 0.000 0.294 227 G HA3 0.441 4.400 3.960 -0.002 0.000 0.294 227 G C -0.029 174.865 174.900 -0.009 0.000 1.398 227 G CA -0.634 44.464 45.100 -0.003 0.000 1.183 227 G HN 0.454 nan 8.290 nan 0.000 0.578 228 Q N 1.626 121.418 119.800 -0.014 0.000 2.349 228 Q HA 0.122 4.461 4.340 -0.002 0.000 0.209 228 Q C 1.572 177.556 176.000 -0.028 0.000 0.920 228 Q CA 0.446 56.236 55.803 -0.022 0.000 0.901 228 Q CB 0.031 28.757 28.738 -0.020 0.000 1.021 228 Q HN 0.817 nan 8.270 nan 0.000 0.519 229 G N 2.625 111.412 108.800 -0.022 0.000 2.215 229 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.266 229 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.266 229 G C 0.793 175.676 174.900 -0.030 0.000 0.831 229 G CA 0.749 45.835 45.100 -0.024 0.000 1.010 229 G HN 0.232 nan 8.290 nan 0.000 0.346 230 T N 1.691 116.220 114.554 -0.042 0.000 2.620 230 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 230 T C 1.485 176.162 174.700 -0.038 0.000 1.044 230 T CA 1.628 63.693 62.100 -0.057 0.000 1.161 230 T CB -0.145 68.687 68.868 -0.061 0.000 0.862 230 T HN 0.750 nan 8.240 nan 0.000 0.438 231 S N -1.474 114.214 115.700 -0.020 0.000 2.740 231 S HA 0.524 4.993 4.470 -0.002 0.000 0.300 231 S C 0.788 175.396 174.600 0.012 0.000 1.147 231 S CA 0.159 58.377 58.200 0.030 0.000 0.871 231 S CB 1.344 64.540 63.200 -0.006 0.000 1.173 231 S HN 1.127 nan 8.310 nan 0.000 0.510 232 G N 1.264 110.102 108.800 0.064 0.000 2.179 232 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.257 232 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.257 232 G C 0.135 175.059 174.900 0.040 0.000 1.010 232 G CA 0.508 45.630 45.100 0.037 0.000 0.736 232 G HN 1.069 nan 8.290 nan 0.000 0.513 233 T N 0.831 115.416 114.554 0.052 0.000 2.916 233 T HA 0.480 4.829 4.350 -0.002 0.000 0.303 233 T C 0.062 174.789 174.700 0.045 0.000 1.025 233 T CA 0.108 62.228 62.100 0.034 0.000 1.142 233 T CB 2.021 70.906 68.868 0.028 0.000 0.947 233 T HN 0.397 nan 8.240 nan 0.000 0.544 234 L N 4.501 125.739 121.223 0.025 0.000 2.441 234 L HA 0.378 4.717 4.340 -0.002 0.000 0.270 234 L C -1.057 175.814 176.870 0.002 0.000 0.973 234 L CA -0.556 54.300 54.840 0.026 0.000 0.842 234 L CB 1.596 43.666 42.059 0.017 0.000 1.239 234 L HN 0.797 nan 8.230 nan 0.000 0.406 235 Q N 4.722 124.522 119.800 0.000 0.000 2.323 235 Q HA 0.551 4.889 4.340 -0.002 0.000 0.271 235 Q C -1.411 174.565 176.000 -0.039 0.000 1.048 235 Q CA -0.755 55.035 55.803 -0.022 0.000 0.792 235 Q CB 2.550 31.277 28.738 -0.018 0.000 1.280 235 Q HN 0.328 nan 8.270 nan 0.000 0.441 236 V N 2.004 121.881 119.914 -0.061 0.000 2.732 236 V HA 0.484 4.603 4.120 -0.002 0.000 0.297 236 V C 0.361 176.412 176.094 -0.072 0.000 1.060 236 V CA -0.458 61.790 62.300 -0.087 0.000 1.038 236 V CB 1.253 33.006 31.823 -0.116 0.000 1.003 236 V HN 0.675 nan 8.190 nan 0.000 0.481 237 V N 2.870 122.739 119.914 -0.074 0.000 3.126 237 V HA 0.522 4.641 4.120 -0.002 0.000 0.314 237 V C 0.040 176.100 176.094 -0.057 0.000 1.138 237 V CA -0.713 61.539 62.300 -0.080 0.000 1.034 237 V CB 2.201 33.933 31.823 -0.152 0.000 1.075 237 V HN 0.839 nan 8.190 nan 0.000 0.442 238 N N 0.438 119.102 118.700 -0.060 0.000 2.210 238 N HA 0.218 4.957 4.740 -0.002 0.000 0.203 238 N C -1.985 173.482 175.510 -0.071 0.000 1.175 238 N CA -0.048 52.969 53.050 -0.054 0.000 0.894 238 N CB 0.232 38.689 38.487 -0.051 0.000 1.041 238 N HN 0.586 nan 8.380 nan 0.000 0.506 239 P HA 0.163 nan 4.420 nan 0.000 0.425 239 P C -0.609 176.657 177.300 -0.058 0.000 0.789 239 P CA 0.362 63.364 63.100 -0.164 0.000 1.985 239 P CB 0.271 31.697 31.700 -0.455 0.000 1.007 240 H N 0.949 120.003 119.070 -0.028 0.000 3.109 240 H HA 0.312 4.868 4.556 -0.000 0.000 0.266 240 H C 0.126 175.439 175.328 -0.025 0.000 1.334 240 H CA -0.617 55.307 56.048 -0.206 0.000 1.456 240 H CB -0.538 28.716 29.762 -0.847 0.000 1.587 240 H HN -0.048 nan 8.280 nan 0.000 0.500 241 L N 1.931 123.236 121.223 0.137 0.000 2.436 241 L HA 0.040 4.379 4.340 -0.002 0.000 0.265 241 L C 0.263 177.275 176.870 0.237 0.000 1.168 241 L CA -0.419 54.533 54.840 0.186 0.000 0.815 241 L CB 0.779 42.913 42.059 0.126 0.000 1.109 241 L HN 0.624 nan 8.230 nan 0.000 0.462 242 W N 3.703 125.074 121.300 0.118 0.000 2.419 242 W HA 0.137 4.796 4.660 -0.003 0.000 0.312 242 W C -0.364 176.181 176.519 0.043 0.000 1.323 242 W CA -0.154 57.256 57.345 0.107 0.000 1.293 242 W CB 0.402 29.918 29.460 0.092 0.000 1.324 242 W HN 0.371 nan 8.180 nan 0.000 0.512 243 Q N 7.321 126.919 119.800 -0.338 0.000 2.337 243 Q HA 0.196 4.535 4.340 -0.002 0.000 0.266 243 Q C -1.605 174.044 176.000 -0.585 0.000 1.023 243 Q CA -1.978 53.659 55.803 -0.277 0.000 0.829 243 Q CB 1.704 30.363 28.738 -0.132 0.000 1.306 243 Q HN 0.293 nan 8.270 nan 0.000 0.449 244 P HA -0.242 nan 4.420 nan 0.000 0.218 244 P C 1.141 178.398 177.300 -0.072 0.000 1.154 244 P CA 2.139 65.136 63.100 -0.172 0.000 0.872 244 P CB 0.210 32.014 31.700 0.174 0.000 0.790 245 G N -0.693 108.024 108.800 -0.139 0.000 2.421 245 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 245 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 245 G C 1.481 176.173 174.900 -0.347 0.000 1.171 245 G CA 0.854 45.645 45.100 -0.515 0.000 0.775 245 G HN 0.253 nan 8.290 nan 0.000 0.543 246 E N -0.665 119.318 120.200 -0.362 0.000 2.332 246 E HA 0.160 4.509 4.350 -0.002 0.000 0.202 246 E C 1.558 177.904 176.600 -0.424 0.000 0.877 246 E CA 0.583 56.793 56.400 -0.318 0.000 0.979 246 E CB 0.142 29.700 29.700 -0.236 0.000 0.969 246 E HN 0.378 nan 8.360 nan 0.000 0.495 247 G N 2.797 111.133 108.800 -0.774 0.000 2.359 247 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.298 247 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.298 247 G C -0.225 174.433 174.900 -0.404 0.000 1.030 247 G CA 0.609 44.977 45.100 -1.221 0.000 1.149 247 G HN 0.329 nan 8.290 nan 0.000 0.512 248 Y N -0.350 119.766 120.300 -0.307 0.000 2.805 248 Y HA 0.354 4.903 4.550 -0.003 0.000 0.331 248 Y C 0.807 176.797 175.900 0.150 0.000 1.241 248 Y CA 0.177 58.223 58.100 -0.090 0.000 1.546 248 Y CB 0.294 38.700 38.460 -0.089 0.000 1.248 248 Y HN 0.345 nan 8.280 nan 0.000 0.559 249 L N 7.360 128.473 121.223 -0.183 0.000 2.346 249 L HA 0.379 4.718 4.340 -0.002 0.000 0.276 249 L C -1.013 175.806 176.870 -0.085 0.000 1.006 249 L CA -0.861 54.010 54.840 0.051 0.000 0.817 249 L CB 1.313 43.384 42.059 0.021 0.000 1.272 249 L HN 0.613 nan 8.230 nan 0.000 0.421 250 Y N 0.920 121.301 120.300 0.135 0.000 2.432 250 Y HA 0.333 4.881 4.550 -0.003 0.000 0.322 250 Y C 0.243 176.176 175.900 0.054 0.000 1.246 250 Y CA -0.329 57.846 58.100 0.126 0.000 1.268 250 Y CB 1.467 40.031 38.460 0.173 0.000 1.276 250 Y HN 0.458 nan 8.280 nan 0.000 0.499 251 E N 2.154 122.483 120.200 0.215 0.000 2.145 251 E HA 0.314 4.663 4.350 -0.002 0.000 0.270 251 E C -1.853 174.831 176.600 0.139 0.000 0.906 251 E CA -0.965 55.510 56.400 0.125 0.000 0.761 251 E CB 1.203 30.938 29.700 0.058 0.000 1.116 251 E HN 0.488 nan 8.360 nan 0.000 0.408 252 L N 6.069 127.363 121.223 0.119 0.000 2.255 252 L HA 0.301 4.640 4.340 -0.002 0.000 0.289 252 L C -1.068 175.876 176.870 0.125 0.000 1.046 252 L CA -0.335 54.572 54.840 0.112 0.000 0.816 252 L CB 0.781 42.900 42.059 0.100 0.000 1.197 252 L HN 0.615 nan 8.230 nan 0.000 0.427 253 C N 5.979 125.344 119.300 0.108 0.000 2.281 253 C HA 0.568 5.026 4.460 -0.002 0.000 0.336 253 C C -0.013 175.052 174.990 0.125 0.000 1.217 253 C CA -0.601 58.488 59.018 0.119 0.000 1.730 253 C CB -0.290 27.502 27.740 0.086 0.000 2.338 253 C HN 0.609 nan 8.230 nan 0.000 0.521 254 V N 7.239 127.272 119.914 0.198 0.000 2.311 254 V HA 0.384 4.503 4.120 -0.002 0.000 0.275 254 V C 0.642 176.823 176.094 0.145 0.000 1.022 254 V CA -0.189 62.178 62.300 0.112 0.000 0.830 254 V CB 1.409 33.287 31.823 0.091 0.000 1.012 254 V HN 0.955 nan 8.190 nan 0.000 0.452 255 T N 2.014 116.588 114.554 0.033 0.000 2.928 255 T HA 0.810 5.159 4.350 -0.002 0.000 0.284 255 T C -0.119 174.517 174.700 -0.106 0.000 1.008 255 T CA -0.601 61.535 62.100 0.060 0.000 1.057 255 T CB 2.028 70.933 68.868 0.061 0.000 1.018 255 T HN 0.860 nan 8.240 nan 0.000 0.493 256 A N 2.294 125.103 122.820 -0.018 0.000 2.360 256 A HA 0.555 4.874 4.320 -0.002 0.000 0.309 256 A C -0.116 177.475 177.584 0.012 0.000 1.311 256 A CA -0.964 51.012 52.037 -0.102 0.000 0.805 256 A CB 0.355 19.291 19.000 -0.107 0.000 1.144 256 A HN 0.798 nan 8.150 nan 0.000 0.486 257 K N 1.776 122.164 120.400 -0.020 0.000 2.310 257 K HA 0.380 4.699 4.320 -0.002 0.000 0.290 257 K C 0.423 177.026 176.600 0.005 0.000 1.077 257 K CA 0.040 56.329 56.287 0.004 0.000 0.922 257 K CB 1.076 33.573 32.500 -0.005 0.000 1.057 257 K HN 0.598 nan 8.250 nan 0.000 0.479 258 S N 1.613 117.327 115.700 0.023 0.000 2.666 258 S HA 0.092 4.561 4.470 -0.002 0.000 0.279 258 S C 1.094 175.702 174.600 0.013 0.000 1.149 258 S CA -0.466 57.745 58.200 0.019 0.000 1.020 258 S CB 0.915 64.133 63.200 0.030 0.000 1.127 258 S HN 0.627 nan 8.310 nan 0.000 0.537 259 Q N -0.479 119.328 119.800 0.011 0.000 2.230 259 Q HA -0.041 4.298 4.340 -0.002 0.000 0.202 259 Q C 1.595 177.602 176.000 0.012 0.000 0.963 259 Q CA 1.652 57.460 55.803 0.009 0.000 0.866 259 Q CB 0.025 28.767 28.738 0.007 0.000 0.931 259 Q HN 0.901 nan 8.270 nan 0.000 0.452 260 T N -4.276 110.287 114.554 0.016 0.000 3.115 260 T HA 0.169 4.518 4.350 -0.002 0.000 0.256 260 T C 0.546 175.260 174.700 0.023 0.000 0.970 260 T CA -0.349 61.761 62.100 0.017 0.000 1.010 260 T CB 0.336 69.213 68.868 0.015 0.000 1.151 260 T HN -0.070 nan 8.240 nan 0.000 0.479 261 E N 0.079 120.296 120.200 0.028 0.000 2.250 261 E HA 0.594 4.943 4.350 -0.002 0.000 0.269 261 E C -1.354 175.277 176.600 0.052 0.000 1.018 261 E CA -0.833 55.589 56.400 0.037 0.000 0.873 261 E CB 1.950 31.672 29.700 0.036 0.000 1.134 261 E HN 0.391 nan 8.360 nan 0.000 0.403 262 C N 1.731 121.069 119.300 0.064 0.000 2.626 262 C HA 0.512 4.971 4.460 -0.002 0.000 0.310 262 C C -1.552 173.513 174.990 0.124 0.000 1.191 262 C CA -0.400 58.670 59.018 0.087 0.000 1.517 262 C CB 1.195 28.976 27.740 0.068 0.000 2.102 262 C HN 0.765 nan 8.230 nan 0.000 0.479 263 D N 3.189 123.711 120.400 0.204 0.000 2.787 263 D HA 0.678 5.317 4.640 -0.002 0.000 0.246 263 D C -1.236 175.300 176.300 0.393 0.000 1.150 263 D CA -0.180 53.991 54.000 0.285 0.000 0.864 263 D CB 1.311 42.343 40.800 0.386 0.000 1.481 263 D HN 0.441 nan 8.370 nan 0.000 0.509 264 I N 3.523 124.267 120.570 0.290 0.000 2.406 264 I HA 0.354 4.523 4.170 -0.002 0.000 0.290 264 I C -1.148 175.158 176.117 0.315 0.000 0.999 264 I CA -0.887 60.591 61.300 0.296 0.000 1.124 264 I CB 1.645 39.735 38.000 0.150 0.000 1.289 264 I HN 0.263 nan 8.210 nan 0.000 0.441 265 Y N 8.388 128.881 120.300 0.322 0.000 2.326 265 Y HA 0.572 5.120 4.550 -0.003 0.000 0.329 265 Y C -2.621 173.374 175.900 0.160 0.000 0.973 265 Y CA -2.452 55.759 58.100 0.186 0.000 1.162 265 Y CB 2.184 40.743 38.460 0.166 0.000 1.147 265 Y HN 0.363 nan 8.280 nan 0.000 0.456 266 P HA 0.248 nan 4.420 nan 0.000 0.287 266 P C -1.422 175.818 177.300 -0.100 0.000 1.281 266 P CA -0.292 62.750 63.100 -0.097 0.000 0.781 266 P CB 1.988 33.588 31.700 -0.167 0.000 0.903 267 L N 4.554 125.846 121.223 0.116 0.000 2.376 267 L HA 0.447 4.786 4.340 -0.002 0.000 0.275 267 L C 0.065 176.979 176.870 0.073 0.000 0.987 267 L CA -0.762 54.167 54.840 0.149 0.000 0.828 267 L CB 1.504 43.713 42.059 0.250 0.000 1.249 267 L HN 0.226 nan 8.230 nan 0.000 0.409 268 R N 3.799 124.318 120.500 0.033 0.000 2.537 268 R HA 0.468 4.807 4.340 -0.002 0.000 0.280 268 R C -1.073 175.250 176.300 0.038 0.000 1.058 268 R CA -0.370 55.751 56.100 0.035 0.000 1.057 268 R CB 0.850 31.161 30.300 0.018 0.000 0.973 268 R HN 0.485 nan 8.270 nan 0.000 0.438 269 V N 1.526 121.497 119.914 0.095 0.000 2.577 269 V HA 0.419 4.538 4.120 -0.002 0.000 0.303 269 V C 0.321 176.511 176.094 0.159 0.000 1.042 269 V CA -0.889 61.461 62.300 0.084 0.000 0.872 269 V CB 2.081 33.962 31.823 0.098 0.000 0.998 269 V HN 0.950 nan 8.190 nan 0.000 0.423 270 G N 4.314 113.117 108.800 0.005 0.000 2.368 270 G HA2 0.683 4.642 3.960 -0.002 0.000 0.320 270 G HA3 0.683 4.642 3.960 -0.002 0.000 0.320 270 G C -0.620 174.297 174.900 0.029 0.000 1.158 270 G CA -0.545 44.581 45.100 0.044 0.000 0.912 270 G HN 0.675 nan 8.290 nan 0.000 0.456 271 I N 3.996 124.701 120.570 0.225 0.000 2.269 271 I HA 0.360 4.529 4.170 -0.002 0.000 0.293 271 I C 0.307 176.500 176.117 0.126 0.000 1.106 271 I CA -0.499 60.867 61.300 0.111 0.000 1.248 271 I CB 0.135 38.187 38.000 0.087 0.000 1.444 271 I HN 0.422 nan 8.210 nan 0.000 0.497 272 R N 4.458 124.965 120.500 0.011 0.000 2.643 272 R HA 0.468 4.807 4.340 -0.002 0.000 0.269 272 R C -1.473 174.756 176.300 -0.119 0.000 1.037 272 R CA -0.652 55.447 56.100 -0.001 0.000 0.894 272 R CB 1.635 32.009 30.300 0.124 0.000 1.238 272 R HN 0.448 nan 8.270 nan 0.000 0.459 273 S N 1.182 116.778 115.700 -0.174 0.000 2.462 273 S HA 0.582 5.051 4.470 -0.002 0.000 0.294 273 S C -0.326 174.136 174.600 -0.229 0.000 1.144 273 S CA -0.635 57.432 58.200 -0.222 0.000 1.088 273 S CB 1.691 64.731 63.200 -0.267 0.000 1.009 273 S HN 0.394 nan 8.310 nan 0.000 0.484 274 V N 2.534 122.322 119.914 -0.209 0.000 2.417 274 V HA 0.875 4.994 4.120 -0.002 0.000 0.291 274 V C 0.077 175.991 176.094 -0.301 0.000 1.024 274 V CA -0.097 62.045 62.300 -0.262 0.000 0.861 274 V CB 0.985 32.699 31.823 -0.182 0.000 0.985 274 V HN 1.308 nan 8.190 nan 0.000 0.436 275 A N 4.377 126.933 122.820 -0.440 0.000 2.555 275 A HA 0.718 5.037 4.320 -0.002 0.000 0.297 275 A C -1.177 176.169 177.584 -0.397 0.000 1.060 275 A CA -0.481 51.362 52.037 -0.323 0.000 0.710 275 A CB 1.557 20.476 19.000 -0.135 0.000 1.282 275 A HN 0.555 nan 8.150 nan 0.000 0.399 276 V N 2.359 122.108 119.914 -0.275 0.000 2.555 276 V HA 0.420 4.539 4.120 -0.002 0.000 0.286 276 V C 0.441 176.505 176.094 -0.050 0.000 1.044 276 V CA 0.153 62.370 62.300 -0.139 0.000 1.026 276 V CB 1.261 33.066 31.823 -0.030 0.000 0.981 276 V HN 0.803 nan 8.190 nan 0.000 0.480 277 K N 3.842 124.237 120.400 -0.008 0.000 2.640 277 K HA 0.555 4.874 4.320 -0.002 0.000 0.245 277 K C 0.629 177.254 176.600 0.042 0.000 0.962 277 K CA 0.354 56.651 56.287 0.017 0.000 0.896 277 K CB 1.095 33.607 32.500 0.019 0.000 1.147 277 K HN 0.906 nan 8.250 nan 0.000 0.445 278 G N 3.734 112.560 108.800 0.044 0.000 2.602 278 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.310 278 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.310 278 G C 0.486 175.438 174.900 0.086 0.000 1.183 278 G CA 0.576 45.712 45.100 0.060 0.000 0.979 278 G HN 0.713 nan 8.290 nan 0.000 0.545 279 E N 1.200 121.457 120.200 0.095 0.000 2.481 279 E HA 0.199 4.548 4.350 -0.002 0.000 0.198 279 E C 0.957 177.630 176.600 0.122 0.000 1.027 279 E CA -0.033 56.432 56.400 0.108 0.000 0.900 279 E CB 0.327 30.093 29.700 0.109 0.000 0.993 279 E HN 0.541 nan 8.360 nan 0.000 0.482 280 Q N 0.244 120.118 119.800 0.123 0.000 2.222 280 Q HA 0.341 4.680 4.340 -0.002 0.000 0.252 280 Q C -1.055 175.069 176.000 0.206 0.000 0.926 280 Q CA -0.535 55.364 55.803 0.161 0.000 0.899 280 Q CB 1.511 30.325 28.738 0.127 0.000 1.250 280 Q HN 0.079 nan 8.270 nan 0.000 0.441 281 F N 3.125 123.155 119.950 0.133 0.000 2.361 281 F HA 0.392 4.918 4.527 -0.002 0.000 0.364 281 F C -1.291 174.597 175.800 0.148 0.000 1.117 281 F CA -0.731 57.364 58.000 0.159 0.000 1.071 281 F CB 0.494 39.659 39.000 0.275 0.000 1.188 281 F HN 0.320 nan 8.300 nan 0.000 0.464 282 L N 7.528 128.660 121.223 -0.152 0.000 2.289 282 L HA 0.476 4.815 4.340 -0.002 0.000 0.285 282 L C -0.454 176.339 176.870 -0.130 0.000 1.049 282 L CA -0.661 54.153 54.840 -0.042 0.000 0.804 282 L CB 1.559 43.600 42.059 -0.029 0.000 1.195 282 L HN 0.528 nan 8.230 nan 0.000 0.428 283 I N 4.442 125.007 120.570 -0.009 0.000 2.390 283 I HA 0.247 4.416 4.170 -0.002 0.000 0.283 283 I C -0.323 175.737 176.117 -0.096 0.000 1.016 283 I CA -0.489 60.770 61.300 -0.068 0.000 1.151 283 I CB 1.035 38.988 38.000 -0.078 0.000 1.293 283 I HN 0.710 nan 8.210 nan 0.000 0.458 284 N N 6.564 125.113 118.700 -0.252 0.000 2.754 284 N HA -0.220 4.519 4.740 -0.002 0.000 0.248 284 N C 0.027 175.312 175.510 -0.374 0.000 1.093 284 N CA 0.823 53.635 53.050 -0.396 0.000 0.699 284 N CB -1.149 37.268 38.487 -0.116 0.000 1.016 284 N HN 0.823 nan 8.380 nan 0.000 0.552 285 H N -3.389 115.682 119.070 0.002 0.000 2.862 285 H HA -0.161 4.394 4.556 -0.002 0.000 0.290 285 H C -0.078 175.271 175.328 0.036 0.000 1.211 285 H CA 1.406 57.458 56.048 0.007 0.000 1.140 285 H CB -1.818 27.946 29.762 0.004 0.000 1.341 285 H HN 0.516 nan 8.280 nan 0.000 0.392 286 K N 1.017 121.478 120.400 0.100 0.000 2.426 286 K HA 0.380 4.699 4.320 -0.002 0.000 0.254 286 K C -2.628 174.063 176.600 0.151 0.000 0.936 286 K CA -1.860 54.499 56.287 0.121 0.000 0.801 286 K CB 2.133 34.704 32.500 0.118 0.000 1.139 286 K HN -0.165 nan 8.250 nan 0.000 0.424 287 P HA -0.045 nan 4.420 nan 0.000 0.263 287 P C -1.222 176.211 177.300 0.221 0.000 1.195 287 P CA 0.145 63.352 63.100 0.178 0.000 0.762 287 P CB 0.224 32.000 31.700 0.127 0.000 0.799 288 F N 4.548 124.553 119.950 0.091 0.000 2.508 288 F HA 0.547 5.074 4.527 -0.001 0.000 0.325 288 F C -1.330 174.443 175.800 -0.046 0.000 1.090 288 F CA -1.112 56.865 58.000 -0.038 0.000 0.945 288 F CB 1.320 40.240 39.000 -0.134 0.000 1.156 288 F HN 0.201 nan 8.300 nan 0.000 0.463 289 Y N 6.262 125.863 120.300 -1.165 0.000 2.345 289 Y HA 0.492 5.040 4.550 -0.002 0.000 0.331 289 Y C -1.413 173.808 175.900 -1.132 0.000 0.959 289 Y CA -1.108 56.519 58.100 -0.788 0.000 1.204 289 Y CB 0.484 38.661 38.460 -0.470 0.000 1.135 289 Y HN 0.472 nan 8.280 nan 0.000 0.477 290 F N 3.337 122.668 119.950 -1.032 0.000 2.471 290 F HA 0.392 4.918 4.527 -0.002 0.000 0.353 290 F C 0.740 176.120 175.800 -0.699 0.000 1.113 290 F CA -0.000 57.588 58.000 -0.686 0.000 1.262 290 F CB 0.954 39.677 39.000 -0.463 0.000 1.146 290 F HN 0.455 nan 8.300 nan 0.000 0.578 291 T N -0.141 114.132 114.554 -0.468 0.000 2.912 291 T HA 0.885 5.234 4.350 -0.002 0.000 0.299 291 T C -0.256 173.941 174.700 -0.838 0.000 1.052 291 T CA -0.250 61.364 62.100 -0.809 0.000 0.996 291 T CB 1.810 69.868 68.868 -1.351 0.000 1.070 291 T HN 1.165 nan 8.240 nan 0.000 0.465 292 G N 1.238 109.403 108.800 -1.059 0.000 2.439 292 G HA2 0.392 4.351 3.960 -0.002 0.000 0.186 292 G HA3 0.392 4.351 3.960 -0.002 0.000 0.186 292 G C -2.068 172.423 174.900 -0.682 0.000 1.260 292 G CA -0.810 43.791 45.100 -0.832 0.000 1.020 292 G HN 0.773 nan 8.290 nan 0.000 0.470 293 F N 0.393 120.416 119.950 0.122 0.000 2.603 293 F HA 0.684 5.209 4.527 -0.002 0.000 0.317 293 F C 0.762 176.641 175.800 0.130 0.000 1.066 293 F CA -0.193 57.908 58.000 0.168 0.000 0.941 293 F CB 2.292 41.407 39.000 0.192 0.000 1.291 293 F HN 0.750 nan 8.300 nan 0.000 0.472 294 G N 1.614 110.631 108.800 0.362 0.000 2.320 294 G HA2 0.604 4.562 3.960 -0.002 0.000 0.300 294 G HA3 0.604 4.562 3.960 -0.002 0.000 0.300 294 G C -0.404 174.483 174.900 -0.023 0.000 1.126 294 G CA -0.515 44.744 45.100 0.266 0.000 0.896 294 G HN 0.546 nan 8.290 nan 0.000 0.436 295 R N 0.503 120.941 120.500 -0.102 0.000 2.740 295 R HA 0.627 4.966 4.340 -0.002 0.000 0.223 295 R C -0.789 175.269 176.300 -0.403 0.000 1.362 295 R CA -0.865 55.117 56.100 -0.197 0.000 1.069 295 R CB 1.171 31.376 30.300 -0.158 0.000 1.739 295 R HN 0.513 nan 8.270 nan 0.000 0.533 296 H N 0.240 119.169 119.070 -0.236 0.000 3.123 296 H HA 0.092 4.647 4.556 -0.002 0.000 0.346 296 H C -1.232 173.926 175.328 -0.283 0.000 1.138 296 H CA -0.492 55.380 56.048 -0.293 0.000 1.273 296 H CB 1.819 31.304 29.762 -0.463 0.000 1.926 296 H HN 0.521 nan 8.280 nan 0.000 0.524 297 E N 2.620 122.770 120.200 -0.083 0.000 1.865 297 E HA 0.126 4.475 4.350 -0.002 0.000 0.269 297 E C -0.565 175.951 176.600 -0.139 0.000 1.177 297 E CA 0.145 56.410 56.400 -0.226 0.000 0.932 297 E CB 0.641 30.182 29.700 -0.265 0.000 1.066 297 E HN 0.316 nan 8.360 nan 0.000 0.405 298 D N 1.979 122.297 120.400 -0.137 0.000 2.886 298 D HA 0.519 5.158 4.640 -0.002 0.000 0.216 298 D C -1.598 174.631 176.300 -0.119 0.000 1.256 298 D CA -0.355 53.587 54.000 -0.097 0.000 0.844 298 D CB 1.890 42.733 40.800 0.072 0.000 1.669 298 D HN 0.390 nan 8.370 nan 0.000 0.513 299 A N 2.941 125.661 122.820 -0.166 0.000 2.493 299 A HA 0.355 4.674 4.320 -0.002 0.000 0.300 299 A C 0.309 177.801 177.584 -0.153 0.000 1.152 299 A CA -0.397 51.552 52.037 -0.147 0.000 0.643 299 A CB 0.920 19.810 19.000 -0.184 0.000 1.316 299 A HN 0.473 nan 8.150 nan 0.000 0.469 300 D N -0.543 119.778 120.400 -0.132 0.000 2.097 300 D HA -0.066 4.573 4.640 -0.002 0.000 0.195 300 D C 1.293 177.522 176.300 -0.118 0.000 0.989 300 D CA 1.991 55.926 54.000 -0.108 0.000 0.827 300 D CB 0.095 40.841 40.800 -0.092 0.000 0.966 300 D HN 0.422 nan 8.370 nan 0.000 0.456 301 L N -0.354 120.781 121.223 -0.147 0.000 2.966 301 L HA 0.245 4.584 4.340 -0.002 0.000 0.262 301 L C 1.716 178.468 176.870 -0.196 0.000 1.165 301 L CA -0.158 54.594 54.840 -0.147 0.000 0.978 301 L CB 0.526 42.509 42.059 -0.126 0.000 1.337 301 L HN -0.103 nan 8.230 nan 0.000 0.563 302 R N 0.270 120.626 120.500 -0.240 0.000 2.437 302 R HA 0.361 4.700 4.340 -0.002 0.000 0.257 302 R C 1.039 177.107 176.300 -0.387 0.000 0.927 302 R CA 0.510 56.456 56.100 -0.258 0.000 1.078 302 R CB 0.330 30.498 30.300 -0.219 0.000 1.161 302 R HN 0.078 nan 8.270 nan 0.000 0.529 303 G N 2.998 111.442 108.800 -0.594 0.000 2.685 303 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.329 303 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.329 303 G C 0.249 174.667 174.900 -0.803 0.000 1.271 303 G CA 0.879 45.248 45.100 -1.218 0.000 1.003 303 G HN 0.411 nan 8.290 nan 0.000 0.549 304 K N 1.757 121.653 120.400 -0.839 0.000 2.437 304 K HA 0.362 4.681 4.320 -0.002 0.000 0.198 304 K C 1.309 177.567 176.600 -0.571 0.000 1.024 304 K CA 0.321 56.193 56.287 -0.691 0.000 1.148 304 K CB 0.382 32.373 32.500 -0.848 0.000 0.860 304 K HN 0.663 nan 8.250 nan 0.000 0.515 305 G N 1.526 110.080 108.800 -0.409 0.000 2.432 305 G HA2 0.036 3.995 3.960 -0.002 0.000 0.239 305 G HA3 0.036 3.995 3.960 -0.002 0.000 0.239 305 G C -0.692 174.143 174.900 -0.107 0.000 1.291 305 G CA -0.390 44.619 45.100 -0.151 0.000 0.863 305 G HN 0.210 nan 8.290 nan 0.000 0.560 306 F N 1.193 121.070 119.950 -0.121 0.000 2.389 306 F HA 0.507 5.033 4.527 -0.001 0.000 0.337 306 F C -0.052 175.692 175.800 -0.094 0.000 1.112 306 F CA -0.650 57.285 58.000 -0.109 0.000 1.192 306 F CB 1.718 40.680 39.000 -0.063 0.000 1.185 306 F HN 0.448 nan 8.300 nan 0.000 0.552 307 D N 3.867 123.502 120.400 -1.275 0.000 2.966 307 D HA 0.220 4.859 4.640 -0.002 0.000 0.222 307 D C -0.013 175.693 176.300 -0.990 0.000 1.292 307 D CA -0.520 52.962 54.000 -0.864 0.000 0.907 307 D CB 1.020 41.556 40.800 -0.440 0.000 1.621 307 D HN 0.467 nan 8.370 nan 0.000 0.557 308 N N 1.891 120.267 118.700 -0.540 0.000 2.166 308 N HA -0.110 4.629 4.740 -0.002 0.000 0.186 308 N C 1.684 177.089 175.510 -0.176 0.000 1.019 308 N CA 0.914 53.825 53.050 -0.231 0.000 0.856 308 N CB 0.180 38.684 38.487 0.029 0.000 0.993 308 N HN 0.281 nan 8.380 nan 0.000 0.426 309 V N 2.203 122.015 119.914 -0.170 0.000 2.261 309 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 309 V C 2.576 178.577 176.094 -0.155 0.000 1.047 309 V CA 1.237 63.464 62.300 -0.121 0.000 1.015 309 V CB -0.621 31.133 31.823 -0.115 0.000 0.642 309 V HN 0.241 nan 8.190 nan 0.000 0.446 310 L N -1.042 120.037 121.223 -0.240 0.000 2.051 310 L HA -0.327 4.012 4.340 -0.002 0.000 0.214 310 L C 2.541 179.255 176.870 -0.259 0.000 1.076 310 L CA 2.407 57.096 54.840 -0.252 0.000 0.758 310 L CB -0.355 41.515 42.059 -0.316 0.000 0.890 310 L HN 0.407 nan 8.230 nan 0.000 0.433 311 M N -1.030 118.381 119.600 -0.315 0.000 2.099 311 M HA -0.191 4.288 4.480 -0.002 0.000 0.262 311 M C 2.154 178.242 176.300 -0.354 0.000 1.067 311 M CA 1.662 56.775 55.300 -0.311 0.000 1.124 311 M CB 0.039 32.500 32.600 -0.231 0.000 1.353 311 M HN 0.041 nan 8.290 nan 0.000 0.410 312 V N -0.179 119.579 119.914 -0.259 0.000 2.343 312 V HA -0.311 3.808 4.120 -0.002 0.000 0.247 312 V C 2.547 178.578 176.094 -0.105 0.000 1.051 312 V CA 2.098 64.296 62.300 -0.170 0.000 1.036 312 V CB -1.283 30.583 31.823 0.071 0.000 0.654 312 V HN 0.595 nan 8.190 nan 0.000 0.451 313 H N 0.237 119.206 119.070 -0.169 0.000 2.321 313 H HA -0.159 4.396 4.556 -0.002 0.000 0.300 313 H C 2.179 177.384 175.328 -0.204 0.000 1.087 313 H CA 2.060 58.016 56.048 -0.154 0.000 1.319 313 H CB -0.002 29.665 29.762 -0.158 0.000 1.379 313 H HN 0.403 nan 8.280 nan 0.000 0.501 314 D N -0.255 120.030 120.400 -0.192 0.000 2.144 314 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 314 D C 2.186 178.172 176.300 -0.525 0.000 0.984 314 D CA 0.888 54.659 54.000 -0.383 0.000 0.834 314 D CB -0.471 39.928 40.800 -0.669 0.000 0.955 314 D HN 0.552 nan 8.370 nan 0.000 0.465 315 H N 0.048 118.822 119.070 -0.493 0.000 2.457 315 H HA 0.078 4.633 4.556 -0.001 0.000 0.294 315 H C 1.959 177.196 175.328 -0.152 0.000 1.064 315 H CA 1.146 56.946 56.048 -0.413 0.000 1.330 315 H CB 0.153 29.470 29.762 -0.742 0.000 1.395 315 H HN 0.101 nan 8.280 nan 0.000 0.541 316 A N 1.018 123.801 122.820 -0.060 0.000 1.929 316 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 316 A C 2.638 180.237 177.584 0.024 0.000 1.176 316 A CA 0.507 52.534 52.037 -0.016 0.000 0.628 316 A CB -0.623 18.302 19.000 -0.125 0.000 0.816 316 A HN 0.219 nan 8.150 nan 0.000 0.444 317 L N -1.092 120.079 121.223 -0.086 0.000 1.994 317 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 317 L C 2.885 179.975 176.870 0.368 0.000 1.071 317 L CA 1.738 56.623 54.840 0.076 0.000 0.745 317 L CB -0.572 41.331 42.059 -0.260 0.000 0.892 317 L HN 0.398 nan 8.230 nan 0.000 0.431 318 M N -0.738 119.001 119.600 0.230 0.000 2.149 318 M HA -0.235 4.244 4.480 -0.002 0.000 0.261 318 M C 1.890 178.385 176.300 0.325 0.000 1.064 318 M CA 1.529 57.033 55.300 0.340 0.000 1.102 318 M CB -0.501 32.157 32.600 0.096 0.000 1.369 318 M HN 0.230 nan 8.290 nan 0.000 0.408 319 D N -0.526 120.031 120.400 0.262 0.000 2.117 319 D HA -0.172 4.467 4.640 -0.002 0.000 0.198 319 D C 1.641 178.109 176.300 0.281 0.000 0.982 319 D CA 1.068 55.219 54.000 0.252 0.000 0.828 319 D CB -0.146 40.786 40.800 0.219 0.000 0.967 319 D HN 0.484 nan 8.370 nan 0.000 0.464 320 W N 1.213 122.606 121.300 0.156 0.000 2.355 320 W HA -0.062 4.597 4.660 -0.002 0.000 0.309 320 W C 2.048 178.701 176.519 0.222 0.000 1.206 320 W CA 0.964 58.405 57.345 0.160 0.000 1.284 320 W CB -0.652 28.882 29.460 0.123 0.000 1.145 320 W HN -0.059 nan 8.180 nan 0.000 0.502 321 I N 0.768 121.392 120.570 0.090 0.000 3.001 321 I HA 0.047 4.216 4.170 -0.002 0.000 0.268 321 I C 1.796 178.002 176.117 0.149 0.000 1.267 321 I CA 1.502 62.731 61.300 -0.118 0.000 1.472 321 I CB -0.653 37.619 38.000 0.453 0.000 1.089 321 I HN 0.358 nan 8.210 nan 0.000 0.468 322 G N 0.763 109.683 108.800 0.199 0.000 2.141 322 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.242 322 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.242 322 G C 0.438 175.424 174.900 0.144 0.000 0.982 322 G CA 0.027 45.264 45.100 0.228 0.000 0.662 322 G HN 0.711 nan 8.290 nan 0.000 0.527 323 A N 0.442 123.339 122.820 0.129 0.000 2.522 323 A HA 0.512 4.831 4.320 -0.002 0.000 0.256 323 A C 1.227 178.784 177.584 -0.045 0.000 1.086 323 A CA 0.936 52.845 52.037 -0.213 0.000 0.763 323 A CB 0.109 19.134 19.000 0.042 0.000 1.024 323 A HN 1.180 nan 8.150 nan 0.000 0.502 324 N N 0.682 119.281 118.700 -0.167 0.000 2.236 324 N HA 0.094 4.833 4.740 -0.002 0.000 0.196 324 N C -0.108 175.460 175.510 0.097 0.000 1.114 324 N CA 0.532 53.596 53.050 0.025 0.000 0.859 324 N CB 0.191 38.587 38.487 -0.152 0.000 0.982 324 N HN 0.713 nan 8.380 nan 0.000 0.493 325 S N -1.419 114.315 115.700 0.056 0.000 2.611 325 S HA 0.654 5.123 4.470 -0.002 0.000 0.268 325 S C -1.349 173.374 174.600 0.205 0.000 1.156 325 S CA -0.928 57.343 58.200 0.118 0.000 0.817 325 S CB 1.102 64.398 63.200 0.159 0.000 1.122 325 S HN 0.404 nan 8.310 nan 0.000 0.466 326 Y N -1.105 119.203 120.300 0.013 0.000 2.788 326 Y HA 0.807 5.356 4.550 -0.002 0.000 0.335 326 Y C -1.109 174.732 175.900 -0.098 0.000 1.287 326 Y CA -1.279 56.807 58.100 -0.023 0.000 1.068 326 Y CB 0.868 39.326 38.460 -0.003 0.000 1.340 326 Y HN 1.045 nan 8.280 nan 0.000 0.449 327 R N 0.824 121.325 120.500 0.002 0.000 2.575 327 R HA 0.465 4.804 4.340 -0.002 0.000 0.293 327 R C -1.300 174.831 176.300 -0.282 0.000 0.983 327 R CA -0.450 55.522 56.100 -0.215 0.000 0.887 327 R CB 1.916 32.108 30.300 -0.180 0.000 1.184 327 R HN 0.965 nan 8.270 nan 0.000 0.445 328 T N 1.396 115.609 114.554 -0.570 0.000 2.961 328 T HA 0.139 4.488 4.350 -0.002 0.000 0.270 328 T C -0.136 174.084 174.700 -0.801 0.000 0.926 328 T CA -0.433 60.964 62.100 -1.172 0.000 1.112 328 T CB 0.119 68.261 68.868 -1.210 0.000 0.926 328 T HN 0.424 nan 8.240 nan 0.000 0.612 329 S N 4.722 119.978 115.700 -0.740 0.000 2.465 329 S HA 0.178 4.647 4.470 -0.002 0.000 0.280 329 S C 0.408 174.340 174.600 -1.113 0.000 1.232 329 S CA -0.585 57.091 58.200 -0.873 0.000 1.066 329 S CB -0.303 62.325 63.200 -0.955 0.000 0.929 329 S HN 0.913 nan 8.310 nan 0.000 0.494 330 H N -0.258 118.535 119.070 -0.462 0.000 3.415 330 H HA -0.179 4.376 4.556 -0.002 0.000 0.213 330 H C -0.465 174.686 175.328 -0.296 0.000 1.091 330 H CA 1.691 57.569 56.048 -0.282 0.000 1.182 330 H CB -2.812 26.936 29.762 -0.022 0.000 1.160 330 H HN 0.873 nan 8.280 nan 0.000 0.319 331 Y N -5.512 114.703 120.300 -0.141 0.000 2.765 331 Y HA 0.596 5.145 4.550 -0.002 0.000 0.350 331 Y C -3.237 172.601 175.900 -0.104 0.000 1.196 331 Y CA -2.825 55.106 58.100 -0.282 0.000 1.119 331 Y CB 0.302 38.187 38.460 -0.959 0.000 1.368 331 Y HN -0.243 nan 8.280 nan 0.000 0.463 332 P HA 0.174 nan 4.420 nan 0.000 0.276 332 P C -0.949 176.647 177.300 0.494 0.000 1.230 332 P CA 0.368 63.625 63.100 0.262 0.000 0.776 332 P CB 0.293 32.158 31.700 0.275 0.000 0.888 333 Y N 1.310 121.700 120.300 0.150 0.000 2.334 333 Y HA 0.450 4.998 4.550 -0.002 0.000 0.325 333 Y C 1.169 177.143 175.900 0.124 0.000 1.308 333 Y CA -2.078 56.120 58.100 0.164 0.000 1.389 333 Y CB -0.055 38.482 38.460 0.128 0.000 1.328 333 Y HN 0.355 nan 8.280 nan 0.000 0.532 334 A N 1.800 124.757 122.820 0.228 0.000 2.567 334 A HA 0.030 4.349 4.320 -0.002 0.000 0.240 334 A C 1.362 178.966 177.584 0.034 0.000 1.053 334 A CA -0.082 51.983 52.037 0.047 0.000 0.755 334 A CB -0.041 18.875 19.000 -0.140 0.000 0.978 334 A HN 0.798 nan 8.150 nan 0.000 0.507 335 E N 3.132 123.326 120.200 -0.010 0.000 2.160 335 E HA -0.276 4.073 4.350 -0.002 0.000 0.195 335 E C 1.140 177.739 176.600 -0.001 0.000 0.991 335 E CA 1.516 57.916 56.400 0.001 0.000 0.810 335 E CB -0.482 29.244 29.700 0.044 0.000 0.742 335 E HN 0.885 nan 8.360 nan 0.000 0.466 336 E N 1.254 121.413 120.200 -0.068 0.000 2.130 336 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 336 E C 2.088 178.791 176.600 0.172 0.000 0.998 336 E CA 1.102 57.507 56.400 0.007 0.000 0.806 336 E CB -0.539 29.065 29.700 -0.159 0.000 0.738 336 E HN 0.286 nan 8.360 nan 0.000 0.459 337 M N 0.545 120.255 119.600 0.184 0.000 2.080 337 M HA -0.102 4.377 4.480 -0.002 0.000 0.260 337 M C 2.399 178.866 176.300 0.278 0.000 1.068 337 M CA 1.074 56.550 55.300 0.292 0.000 1.109 337 M CB -0.815 31.996 32.600 0.352 0.000 1.342 337 M HN 0.132 nan 8.290 nan 0.000 0.405 338 L N -0.048 121.232 121.223 0.094 0.000 2.156 338 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 338 L C 2.076 178.965 176.870 0.032 0.000 1.095 338 L CA 1.566 56.350 54.840 -0.093 0.000 0.770 338 L CB -1.487 40.197 42.059 -0.624 0.000 0.914 338 L HN 0.296 nan 8.230 nan 0.000 0.439 339 D N -0.899 119.571 120.400 0.117 0.000 2.104 339 D HA -0.269 4.370 4.640 -0.002 0.000 0.194 339 D C 1.969 178.420 176.300 0.252 0.000 0.994 339 D CA 0.936 55.062 54.000 0.210 0.000 0.830 339 D CB -0.132 40.772 40.800 0.174 0.000 0.959 339 D HN 0.398 nan 8.370 nan 0.000 0.452 340 W N 2.111 123.473 121.300 0.103 0.000 2.335 340 W HA -0.223 4.436 4.660 -0.001 0.000 0.311 340 W C 2.261 178.932 176.519 0.252 0.000 1.213 340 W CA 2.082 59.505 57.345 0.130 0.000 1.274 340 W CB -0.494 28.897 29.460 -0.115 0.000 1.148 340 W HN -0.050 nan 8.180 nan 0.000 0.498 341 A N 0.729 123.884 122.820 0.557 0.000 1.908 341 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 341 A C 1.731 179.584 177.584 0.449 0.000 1.181 341 A CA 2.300 54.634 52.037 0.496 0.000 0.627 341 A CB -1.131 18.080 19.000 0.352 0.000 0.818 341 A HN 0.265 nan 8.150 nan 0.000 0.445 342 D N -0.785 119.833 120.400 0.364 0.000 2.104 342 D HA -0.162 4.477 4.640 -0.002 0.000 0.194 342 D C 1.896 178.430 176.300 0.391 0.000 0.994 342 D CA 1.610 55.855 54.000 0.409 0.000 0.830 342 D CB -0.330 40.625 40.800 0.258 0.000 0.959 342 D HN 0.726 nan 8.370 nan 0.000 0.452 343 E N -0.821 119.441 120.200 0.102 0.000 2.216 343 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 343 E C 0.982 177.347 176.600 -0.392 0.000 0.988 343 E CA 0.615 56.887 56.400 -0.213 0.000 0.834 343 E CB 0.141 29.558 29.700 -0.472 0.000 0.772 343 E HN 0.409 nan 8.360 nan 0.000 0.479 344 H N -1.779 117.250 119.070 -0.069 0.000 2.652 344 H HA 0.289 4.845 4.556 -0.001 0.000 0.274 344 H C 0.681 175.971 175.328 -0.062 0.000 1.021 344 H CA 0.470 56.469 56.048 -0.083 0.000 1.187 344 H CB 1.459 31.205 29.762 -0.027 0.000 1.505 344 H HN 0.233 nan 8.280 nan 0.000 0.530 345 G N 1.427 110.241 108.800 0.022 0.000 2.256 345 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.272 345 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.272 345 G C -0.124 174.826 174.900 0.083 0.000 1.076 345 G CA -0.014 44.924 45.100 -0.269 0.000 0.882 345 G HN 0.366 nan 8.290 nan 0.000 0.497 346 I N 0.955 121.719 120.570 0.322 0.000 2.312 346 I HA 0.332 4.501 4.170 -0.002 0.000 0.291 346 I C 1.188 177.459 176.117 0.256 0.000 1.031 346 I CA -0.897 60.596 61.300 0.321 0.000 1.293 346 I CB 1.357 39.624 38.000 0.446 0.000 1.403 346 I HN 0.186 nan 8.210 nan 0.000 0.484 347 V N 6.906 126.899 119.914 0.132 0.000 2.686 347 V HA 0.509 4.628 4.120 -0.002 0.000 0.295 347 V C -0.206 175.806 176.094 -0.137 0.000 1.055 347 V CA -0.052 62.247 62.300 -0.002 0.000 1.050 347 V CB 1.580 33.271 31.823 -0.219 0.000 0.984 347 V HN 0.451 nan 8.190 nan 0.000 0.482 348 V N 5.820 125.597 119.914 -0.228 0.000 2.789 348 V HA 0.513 4.632 4.120 -0.002 0.000 0.311 348 V C -0.177 175.705 176.094 -0.353 0.000 1.073 348 V CA -0.519 61.514 62.300 -0.444 0.000 0.921 348 V CB 2.011 33.517 31.823 -0.529 0.000 1.009 348 V HN 0.880 nan 8.190 nan 0.000 0.426 349 I N 2.967 123.307 120.570 -0.383 0.000 2.330 349 I HA 0.331 4.499 4.170 -0.002 0.000 0.286 349 I C -0.502 175.421 176.117 -0.322 0.000 1.025 349 I CA -0.270 60.832 61.300 -0.330 0.000 1.197 349 I CB 1.171 38.980 38.000 -0.319 0.000 1.358 349 I HN 0.526 nan 8.210 nan 0.000 0.467 350 D N 6.516 126.738 120.400 -0.297 0.000 2.308 350 D HA 0.221 4.860 4.640 -0.002 0.000 0.251 350 D C -0.393 175.909 176.300 0.002 0.000 1.127 350 D CA 0.303 54.200 54.000 -0.172 0.000 0.876 350 D CB 1.253 41.962 40.800 -0.152 0.000 1.176 350 D HN 0.384 nan 8.370 nan 0.000 0.446 351 E N 1.383 121.565 120.200 -0.030 0.000 2.256 351 E HA 0.213 4.562 4.350 -0.002 0.000 0.268 351 E C -0.317 176.310 176.600 0.045 0.000 0.877 351 E CA -0.568 55.825 56.400 -0.011 0.000 0.757 351 E CB 1.745 31.360 29.700 -0.140 0.000 1.183 351 E HN 0.576 nan 8.360 nan 0.000 0.418 352 T N -0.545 114.069 114.554 0.100 0.000 2.726 352 T HA 0.325 4.674 4.350 -0.002 0.000 0.294 352 T C 0.915 175.678 174.700 0.105 0.000 1.013 352 T CA 0.092 62.260 62.100 0.113 0.000 0.996 352 T CB 1.049 69.982 68.868 0.108 0.000 1.016 352 T HN 0.369 nan 8.240 nan 0.000 0.529 353 A N 0.091 122.993 122.820 0.137 0.000 2.359 353 A HA 0.584 4.903 4.320 -0.002 0.000 0.240 353 A C 1.486 179.192 177.584 0.205 0.000 1.306 353 A CA 0.029 52.176 52.037 0.184 0.000 0.898 353 A CB -1.099 18.061 19.000 0.268 0.000 0.956 353 A HN 1.211 nan 8.150 nan 0.000 0.497 354 A N 0.888 123.793 122.820 0.141 0.000 3.056 354 A HA 0.510 4.829 4.320 -0.002 0.000 0.274 354 A C 0.404 178.177 177.584 0.316 0.000 1.661 354 A CA -0.129 52.018 52.037 0.183 0.000 1.363 354 A CB -1.096 17.797 19.000 -0.177 0.000 1.139 354 A HN 0.702 nan 8.150 nan 0.000 0.598 355 V N -1.745 118.378 119.914 0.348 0.000 3.096 355 V HA 0.915 5.034 4.120 -0.002 0.000 0.319 355 V C 1.140 177.488 176.094 0.424 0.000 1.103 355 V CA -0.365 62.114 62.300 0.298 0.000 1.016 355 V CB 0.725 32.621 31.823 0.122 0.000 1.090 355 V HN 1.665 nan 8.190 nan 0.000 0.449 356 G N 0.036 109.061 108.800 0.375 0.000 2.198 356 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.257 356 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.257 356 G C -0.289 174.786 174.900 0.291 0.000 1.042 356 G CA 0.440 45.771 45.100 0.385 0.000 0.791 356 G HN 0.829 nan 8.290 nan 0.000 0.502 357 F N 0.862 120.949 119.950 0.229 0.000 2.980 357 F HA 0.422 4.948 4.527 -0.002 0.000 0.299 357 F C 0.891 176.753 175.800 0.103 0.000 1.211 357 F CA -0.552 57.563 58.000 0.191 0.000 1.328 357 F CB 0.499 39.653 39.000 0.257 0.000 1.154 357 F HN 0.168 nan 8.300 nan 0.000 0.528 358 N N 0.917 119.704 118.700 0.145 0.000 2.493 358 N HA 0.293 5.032 4.740 -0.002 0.000 0.279 358 N C -0.515 174.966 175.510 -0.047 0.000 1.082 358 N CA -0.292 52.828 53.050 0.115 0.000 0.963 358 N CB 1.557 40.173 38.487 0.214 0.000 1.627 358 N HN 0.199 nan 8.380 nan 0.000 0.499 359 L N 1.094 122.261 121.223 -0.093 0.000 2.857 359 L HA 0.299 4.638 4.340 -0.002 0.000 0.249 359 L C 1.125 177.933 176.870 -0.103 0.000 1.172 359 L CA 0.071 54.797 54.840 -0.190 0.000 0.980 359 L CB 0.556 42.472 42.059 -0.238 0.000 1.299 359 L HN 0.400 nan 8.230 nan 0.000 0.535 360 S N 0.188 115.863 115.700 -0.041 0.000 2.588 360 S HA 0.369 4.838 4.470 -0.002 0.000 0.245 360 S C 0.819 175.358 174.600 -0.102 0.000 1.021 360 S CA -0.277 57.832 58.200 -0.151 0.000 1.006 360 S CB 0.071 63.064 63.200 -0.345 0.000 0.830 360 S HN 0.364 nan 8.310 nan 0.000 0.468 361 L N 1.303 122.525 121.223 -0.000 0.000 3.066 361 L HA 0.430 4.769 4.340 -0.002 0.000 0.265 361 L C 1.068 177.909 176.870 -0.049 0.000 1.232 361 L CA -0.077 54.763 54.840 0.000 0.000 1.031 361 L CB 0.090 42.205 42.059 0.094 0.000 1.379 361 L HN 0.451 nan 8.230 nan 0.000 0.563 370 K N 0.951 121.373 120.400 0.037 0.000 2.130 370 K HA 0.887 5.206 4.320 -0.002 0.000 0.268 370 K C -2.440 174.161 176.600 0.001 0.000 0.983 370 K CA -1.382 54.933 56.287 0.048 0.000 0.893 370 K CB -0.151 32.359 32.500 0.016 0.000 1.066 370 K HN 0.431 nan 8.250 nan 0.000 0.450 371 P HA 0.171 nan 4.420 nan 0.000 0.266 371 P C -0.101 177.129 177.300 -0.117 0.000 1.195 371 P CA -0.210 62.831 63.100 -0.098 0.000 0.768 371 P CB 0.790 32.356 31.700 -0.223 0.000 0.838 372 K N 0.601 120.939 120.400 -0.103 0.000 2.262 372 K HA 0.052 4.371 4.320 -0.002 0.000 0.200 372 K C 0.282 176.824 176.600 -0.097 0.000 1.049 372 K CA 0.654 56.889 56.287 -0.087 0.000 0.979 372 K CB 0.337 32.801 32.500 -0.060 0.000 0.773 372 K HN 0.461 nan 8.250 nan 0.000 0.474 373 E N 1.979 122.105 120.200 -0.123 0.000 2.073 373 E HA 0.035 4.384 4.350 -0.002 0.000 0.269 373 E C 0.533 176.999 176.600 -0.224 0.000 0.917 373 E CA -0.121 56.211 56.400 -0.113 0.000 0.757 373 E CB 1.615 31.271 29.700 -0.074 0.000 1.111 373 E HN 0.044 nan 8.360 nan 0.000 0.410 374 L N 3.209 124.285 121.223 -0.245 0.000 2.046 374 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 374 L C -0.050 176.414 176.870 -0.678 0.000 1.077 374 L CA 1.711 56.248 54.840 -0.504 0.000 0.747 374 L CB 0.015 41.762 42.059 -0.519 0.000 0.896 374 L HN 0.489 nan 8.230 nan 0.000 0.432 375 Y N 0.093 120.301 120.300 -0.154 0.000 2.700 375 Y HA 0.373 4.922 4.550 -0.002 0.000 0.333 375 Y C 0.303 176.127 175.900 -0.127 0.000 1.036 375 Y CA -0.251 57.770 58.100 -0.133 0.000 1.287 375 Y CB 0.796 39.230 38.460 -0.043 0.000 1.132 375 Y HN -0.024 nan 8.280 nan 0.000 0.510 376 S N 1.142 116.778 115.700 -0.107 0.000 2.547 376 S HA 0.313 4.782 4.470 -0.002 0.000 0.270 376 S C 0.395 174.910 174.600 -0.141 0.000 1.150 376 S CA -0.754 57.380 58.200 -0.110 0.000 0.850 376 S CB 1.104 64.207 63.200 -0.162 0.000 1.118 376 S HN 0.571 nan 8.310 nan 0.000 0.461 377 E N 1.633 121.782 120.200 -0.085 0.000 2.171 377 E HA -0.172 4.177 4.350 -0.002 0.000 0.197 377 E C 1.749 178.279 176.600 -0.116 0.000 0.997 377 E CA 1.702 58.062 56.400 -0.067 0.000 0.810 377 E CB -0.045 29.633 29.700 -0.036 0.000 0.738 377 E HN 0.748 nan 8.360 nan 0.000 0.467 378 E N 0.332 120.431 120.200 -0.169 0.000 2.106 378 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 378 E C 1.606 177.927 176.600 -0.465 0.000 0.984 378 E CA 1.295 57.567 56.400 -0.213 0.000 0.806 378 E CB 0.025 29.627 29.700 -0.164 0.000 0.750 378 E HN 0.237 nan 8.360 nan 0.000 0.458 379 A N 0.982 123.376 122.820 -0.711 0.000 2.182 379 A HA 0.319 4.638 4.320 -0.002 0.000 0.222 379 A C 0.716 177.662 177.584 -1.063 0.000 1.904 379 A CA 0.241 51.346 52.037 -1.554 0.000 0.808 379 A CB 0.415 18.418 19.000 -1.662 0.000 1.404 379 A HN 0.082 nan 8.150 nan 0.000 0.587 380 V N 2.307 121.844 119.914 -0.628 0.000 2.409 380 V HA 0.455 4.574 4.120 -0.002 0.000 0.291 380 V C -0.886 175.177 176.094 -0.052 0.000 1.020 380 V CA -0.433 61.745 62.300 -0.203 0.000 0.848 380 V CB 0.906 32.550 31.823 -0.297 0.000 0.990 380 V HN 0.858 nan 8.190 nan 0.000 0.430 381 N N 3.392 122.153 118.700 0.101 0.000 3.283 381 N HA 0.500 5.239 4.740 -0.002 0.000 0.338 381 N C 1.101 176.737 175.510 0.212 0.000 1.517 381 N CA -0.087 53.035 53.050 0.121 0.000 0.733 381 N CB 0.813 39.329 38.487 0.048 0.000 1.797 381 N HN 0.347 nan 8.380 nan 0.000 0.637 382 G N -0.640 108.246 108.800 0.142 0.000 2.422 382 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.218 382 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.218 382 G C 1.047 176.019 174.900 0.120 0.000 1.146 382 G CA 0.819 45.991 45.100 0.120 0.000 0.769 382 G HN 0.613 nan 8.290 nan 0.000 0.547 383 E N 0.198 120.466 120.200 0.115 0.000 2.072 383 E HA -0.034 4.315 4.350 -0.002 0.000 0.191 383 E C 2.867 179.565 176.600 0.164 0.000 0.985 383 E CA 1.287 57.752 56.400 0.109 0.000 0.801 383 E CB -0.485 29.267 29.700 0.087 0.000 0.750 383 E HN 0.329 nan 8.360 nan 0.000 0.452 384 T N 0.424 115.116 114.554 0.231 0.000 2.652 384 T HA -0.256 4.093 4.350 -0.002 0.000 0.267 384 T C 1.828 176.787 174.700 0.431 0.000 1.039 384 T CA 1.631 63.938 62.100 0.345 0.000 1.153 384 T CB -0.308 68.802 68.868 0.403 0.000 0.863 384 T HN 0.248 nan 8.240 nan 0.000 0.428 385 Q N 0.194 120.254 119.800 0.434 0.000 2.112 385 Q HA -0.254 4.085 4.340 -0.002 0.000 0.206 385 Q C 2.450 178.490 176.000 0.068 0.000 0.987 385 Q CA 1.667 57.554 55.803 0.141 0.000 0.858 385 Q CB -0.110 28.569 28.738 -0.099 0.000 0.905 385 Q HN 0.364 nan 8.270 nan 0.000 0.420 386 Q N -0.224 119.631 119.800 0.091 0.000 2.079 386 Q HA -0.061 4.278 4.340 -0.002 0.000 0.200 386 Q C 1.765 177.818 176.000 0.090 0.000 0.974 386 Q CA 1.735 57.572 55.803 0.057 0.000 0.840 386 Q CB -0.409 28.358 28.738 0.048 0.000 0.898 386 Q HN 0.474 nan 8.270 nan 0.000 0.430 387 A N -1.041 121.861 122.820 0.137 0.000 1.933 387 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 387 A C 1.927 179.616 177.584 0.176 0.000 1.175 387 A CA 1.794 53.913 52.037 0.137 0.000 0.628 387 A CB -0.876 18.215 19.000 0.150 0.000 0.814 387 A HN 0.663 nan 8.150 nan 0.000 0.444 388 H N -1.206 117.942 119.070 0.131 0.000 2.299 388 H HA -0.095 4.460 4.556 -0.002 0.000 0.302 388 H C 1.960 177.303 175.328 0.025 0.000 1.078 388 H CA 1.474 57.586 56.048 0.106 0.000 1.323 388 H CB -0.068 29.740 29.762 0.078 0.000 1.381 388 H HN 0.352 nan 8.280 nan 0.000 0.498 389 L N 1.033 122.353 121.223 0.163 0.000 2.042 389 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 389 L C 2.378 179.279 176.870 0.052 0.000 1.076 389 L CA 1.991 56.861 54.840 0.052 0.000 0.749 389 L CB -0.907 41.137 42.059 -0.025 0.000 0.893 389 L HN 0.365 nan 8.230 nan 0.000 0.432 390 Q N -0.201 119.635 119.800 0.061 0.000 2.084 390 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 390 Q C 2.160 178.195 176.000 0.058 0.000 0.978 390 Q CA 2.179 58.008 55.803 0.044 0.000 0.844 390 Q CB -0.492 28.269 28.738 0.038 0.000 0.898 390 Q HN 0.609 nan 8.270 nan 0.000 0.426 391 A N 0.236 123.106 122.820 0.083 0.000 1.902 391 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 391 A C 2.146 179.777 177.584 0.078 0.000 1.181 391 A CA 1.533 53.625 52.037 0.093 0.000 0.623 391 A CB -0.781 18.265 19.000 0.078 0.000 0.818 391 A HN 0.491 nan 8.150 nan 0.000 0.443 392 I N -0.494 120.125 120.570 0.082 0.000 2.208 392 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 392 I C 2.498 178.563 176.117 -0.087 0.000 1.097 392 I CA 1.673 62.979 61.300 0.010 0.000 1.363 392 I CB -0.318 37.698 38.000 0.028 0.000 1.051 392 I HN 0.320 nan 8.210 nan 0.000 0.413 393 K N 0.771 121.140 120.400 -0.052 0.000 1.985 393 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 393 K C 2.031 178.594 176.600 -0.062 0.000 1.047 393 K CA 1.681 57.922 56.287 -0.076 0.000 0.932 393 K CB -0.214 32.263 32.500 -0.038 0.000 0.716 393 K HN 0.352 nan 8.250 nan 0.000 0.439 394 E N 0.684 120.888 120.200 0.007 0.000 2.153 394 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 394 E C 1.979 178.607 176.600 0.047 0.000 0.988 394 E CA 0.677 57.108 56.400 0.051 0.000 0.811 394 E CB -0.037 29.742 29.700 0.132 0.000 0.746 394 E HN 0.117 nan 8.360 nan 0.000 0.466 395 L N 1.017 122.258 121.223 0.030 0.000 2.027 395 L HA -0.123 4.216 4.340 -0.002 0.000 0.206 395 L C 2.001 178.850 176.870 -0.036 0.000 1.074 395 L CA 1.551 56.423 54.840 0.054 0.000 0.745 395 L CB -0.240 41.867 42.059 0.079 0.000 0.898 395 L HN 0.079 nan 8.230 nan 0.000 0.433 396 I N -0.137 120.257 120.570 -0.293 0.000 2.252 396 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 396 I C 2.526 178.547 176.117 -0.159 0.000 1.102 396 I CA 1.105 62.097 61.300 -0.514 0.000 1.385 396 I CB -0.686 36.878 38.000 -0.728 0.000 1.064 396 I HN 0.374 nan 8.210 nan 0.000 0.414 397 A N 0.406 123.160 122.820 -0.109 0.000 2.070 397 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 397 A C 2.452 180.035 177.584 -0.002 0.000 1.159 397 A CA 1.268 53.266 52.037 -0.065 0.000 0.656 397 A CB -0.457 18.509 19.000 -0.057 0.000 0.800 397 A HN 0.292 nan 8.150 nan 0.000 0.453 398 R N -0.811 119.721 120.500 0.054 0.000 2.156 398 R HA -0.017 4.322 4.340 -0.002 0.000 0.207 398 R C -0.105 176.316 176.300 0.201 0.000 1.040 398 R CA 1.269 57.436 56.100 0.112 0.000 1.013 398 R CB 0.081 30.459 30.300 0.131 0.000 0.931 398 R HN 0.331 nan 8.270 nan 0.000 0.465 399 D N 0.293 120.865 120.400 0.286 0.000 2.469 399 D HA -0.019 4.620 4.640 -0.002 0.000 0.215 399 D C 1.292 177.875 176.300 0.472 0.000 1.154 399 D CA 0.051 54.349 54.000 0.496 0.000 0.832 399 D CB 0.532 41.644 40.800 0.521 0.000 1.008 399 D HN 0.167 nan 8.370 nan 0.000 0.506 400 K N 0.530 121.110 120.400 0.301 0.000 2.283 400 K HA -0.051 4.268 4.320 -0.002 0.000 0.202 400 K C 0.654 177.300 176.600 0.075 0.000 1.048 400 K CA 0.915 57.360 56.287 0.263 0.000 0.948 400 K CB 0.009 32.565 32.500 0.094 0.000 0.742 400 K HN -0.027 nan 8.250 nan 0.000 0.458 401 N N 0.729 119.401 118.700 -0.046 0.000 2.236 401 N HA 0.004 4.743 4.740 -0.002 0.000 0.196 401 N C -0.533 174.835 175.510 -0.238 0.000 1.114 401 N CA 0.013 52.966 53.050 -0.160 0.000 0.859 401 N CB 0.086 38.459 38.487 -0.191 0.000 0.982 401 N HN 0.374 nan 8.380 nan 0.000 0.493 402 H N 0.773 119.794 119.070 -0.082 0.000 2.819 402 H HA 0.119 4.675 4.556 -0.001 0.000 0.303 402 H C -1.283 173.862 175.328 -0.305 0.000 1.058 402 H CA -1.302 54.657 56.048 -0.148 0.000 1.471 402 H CB 1.282 30.987 29.762 -0.095 0.000 1.480 402 H HN 0.021 nan 8.280 nan 0.000 0.517 403 P HA -0.193 nan 4.420 nan 0.000 0.220 403 P C 1.485 178.222 177.300 -0.938 0.000 1.148 403 P CA 1.361 63.961 63.100 -0.832 0.000 0.803 403 P CB 0.262 31.068 31.700 -1.490 0.000 0.782 404 S N -1.161 114.213 115.700 -0.543 0.000 2.382 404 S HA -0.065 4.404 4.470 -0.002 0.000 0.228 404 S C 1.040 175.493 174.600 -0.245 0.000 1.027 404 S CA 0.565 58.629 58.200 -0.228 0.000 0.991 404 S CB -1.550 61.675 63.200 0.042 0.000 0.823 404 S HN -0.072 nan 8.310 nan 0.000 0.469 405 V N 3.698 123.439 119.914 -0.289 0.000 2.421 405 V HA 0.174 4.293 4.120 -0.002 0.000 0.271 405 V C 1.231 177.088 176.094 -0.396 0.000 1.031 405 V CA 0.252 62.318 62.300 -0.391 0.000 1.032 405 V CB 0.767 32.279 31.823 -0.519 0.000 1.009 405 V HN 0.525 nan 8.190 nan 0.000 0.477 406 V N 2.569 122.305 119.914 -0.296 0.000 3.578 406 V HA 0.540 4.659 4.120 -0.002 0.000 0.290 406 V C 0.122 176.169 176.094 -0.079 0.000 1.376 406 V CA 0.209 62.442 62.300 -0.112 0.000 1.083 406 V CB -0.004 31.898 31.823 0.132 0.000 0.911 406 V HN 0.787 nan 8.190 nan 0.000 0.433 407 M N -0.019 119.372 119.600 -0.348 0.000 2.569 407 M HA 0.465 4.944 4.480 -0.002 0.000 0.287 407 M C -2.677 173.358 176.300 -0.441 0.000 1.130 407 M CA -0.417 54.717 55.300 -0.278 0.000 0.885 407 M CB 1.681 34.235 32.600 -0.077 0.000 1.759 407 M HN 0.194 nan 8.290 nan 0.000 0.515 408 W N 2.046 123.354 121.300 0.013 0.000 2.520 408 W HA 0.679 5.337 4.660 -0.003 0.000 0.323 408 W C -0.151 176.366 176.519 -0.004 0.000 1.062 408 W CA -0.680 56.667 57.345 0.004 0.000 1.215 408 W CB 1.880 31.362 29.460 0.037 0.000 1.340 408 W HN 0.615 nan 8.180 nan 0.000 0.516 409 S N 3.321 119.146 115.700 0.209 0.000 2.530 409 S HA 0.289 4.758 4.470 -0.002 0.000 0.322 409 S C 0.413 175.093 174.600 0.134 0.000 1.085 409 S CA -0.505 57.742 58.200 0.079 0.000 1.096 409 S CB 0.465 63.643 63.200 -0.036 0.000 0.988 409 S HN 0.417 nan 8.310 nan 0.000 0.466 410 I N 4.272 124.926 120.570 0.141 0.000 2.500 410 I HA 0.335 4.504 4.170 -0.002 0.000 0.252 410 I C 1.211 177.509 176.117 0.301 0.000 1.142 410 I CA 1.072 62.525 61.300 0.254 0.000 1.451 410 I CB -0.421 37.775 38.000 0.327 0.000 1.093 410 I HN 0.806 nan 8.210 nan 0.000 0.430 411 A N -0.383 122.530 122.820 0.156 0.000 2.601 411 A HA 0.491 4.810 4.320 -0.002 0.000 0.291 411 A C -0.935 176.666 177.584 0.028 0.000 1.075 411 A CA -0.724 51.407 52.037 0.156 0.000 0.671 411 A CB 0.953 20.143 19.000 0.316 0.000 1.277 411 A HN 0.058 nan 8.150 nan 0.000 0.417 412 N N 0.924 119.653 118.700 0.048 0.000 2.443 412 N HA 0.319 5.058 4.740 -0.002 0.000 0.269 412 N C -0.781 174.712 175.510 -0.028 0.000 0.985 412 N CA 0.025 53.057 53.050 -0.030 0.000 0.921 412 N CB 0.920 39.371 38.487 -0.059 0.000 1.195 412 N HN 0.722 nan 8.380 nan 0.000 0.492 413 E N 0.354 120.505 120.200 -0.082 0.000 2.340 413 E HA -0.128 4.221 4.350 -0.002 0.000 0.240 413 E C -2.370 174.240 176.600 0.017 0.000 1.154 413 E CA 0.056 56.410 56.400 -0.077 0.000 0.717 413 E CB -0.842 28.818 29.700 -0.065 0.000 1.250 413 E HN 0.583 nan 8.360 nan 0.000 0.386 414 P HA 0.018 nan 4.420 nan 0.000 0.275 414 P C -0.195 177.180 177.300 0.125 0.000 1.228 414 P CA -0.004 63.209 63.100 0.188 0.000 0.786 414 P CB 0.714 32.531 31.700 0.196 0.000 0.927 415 D N 1.802 122.354 120.400 0.252 0.000 2.338 415 D HA 0.068 4.707 4.640 -0.002 0.000 0.255 415 D C 0.884 177.381 176.300 0.328 0.000 1.237 415 D CA 0.112 54.290 54.000 0.297 0.000 0.883 415 D CB 0.186 41.199 40.800 0.355 0.000 1.087 415 D HN 0.262 nan 8.370 nan 0.000 0.485 416 T N 0.668 115.352 114.554 0.218 0.000 3.134 416 T HA 0.198 4.547 4.350 -0.002 0.000 0.260 416 T C 1.403 176.208 174.700 0.176 0.000 1.027 416 T CA -0.247 61.958 62.100 0.175 0.000 0.913 416 T CB 0.148 69.044 68.868 0.048 0.000 1.046 416 T HN 0.255 nan 8.240 nan 0.000 0.553 417 R N 1.332 121.967 120.500 0.225 0.000 2.066 417 R HA 0.193 4.532 4.340 -0.002 0.000 0.224 417 R C -1.568 174.823 176.300 0.152 0.000 1.122 417 R CA 0.046 56.253 56.100 0.179 0.000 0.974 417 R CB -1.640 28.775 30.300 0.192 0.000 0.871 417 R HN 0.379 nan 8.270 nan 0.000 0.435 418 P HA -0.029 nan 4.420 nan 0.000 0.270 418 P C -0.861 176.517 177.300 0.129 0.000 1.223 418 P CA -0.158 63.050 63.100 0.179 0.000 0.785 418 P CB 0.469 32.337 31.700 0.279 0.000 0.923 419 Q N 0.944 120.797 119.800 0.088 0.000 2.337 419 Q HA 0.382 4.721 4.340 -0.002 0.000 0.270 419 Q C 1.085 177.090 176.000 0.008 0.000 1.002 419 Q CA 1.486 57.311 55.803 0.036 0.000 0.888 419 Q CB -0.296 28.463 28.738 0.034 0.000 1.222 419 Q HN 0.743 nan 8.270 nan 0.000 0.400 420 G N 2.324 111.060 108.800 -0.106 0.000 2.253 420 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.209 420 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.209 420 G C 0.802 175.279 174.900 -0.705 0.000 0.997 420 G CA 0.259 45.219 45.100 -0.233 0.000 0.640 420 G HN 1.019 nan 8.290 nan 0.000 0.496 421 A N 0.581 122.920 122.820 -0.801 0.000 1.858 421 A HA 0.147 4.466 4.320 -0.002 0.000 0.216 421 A C 2.108 179.690 177.584 -0.004 0.000 1.190 421 A CA 2.381 54.028 52.037 -0.650 0.000 0.617 421 A CB -0.463 18.470 19.000 -0.111 0.000 0.827 421 A HN 0.501 nan 8.150 nan 0.000 0.443 422 R N -0.676 119.826 120.500 0.004 0.000 2.148 422 R HA -0.063 4.276 4.340 -0.002 0.000 0.223 422 R C 1.988 178.317 176.300 0.048 0.000 1.088 422 R CA 1.102 57.252 56.100 0.083 0.000 0.985 422 R CB -0.135 30.192 30.300 0.046 0.000 0.880 422 R HN 0.581 nan 8.270 nan 0.000 0.451 423 E N -0.314 119.879 120.200 -0.011 0.000 2.204 423 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 423 E C 1.119 177.716 176.600 -0.005 0.000 0.989 423 E CA 0.886 57.277 56.400 -0.014 0.000 0.824 423 E CB 0.026 29.713 29.700 -0.021 0.000 0.756 423 E HN 0.417 nan 8.360 nan 0.000 0.477 424 Y N -1.077 119.132 120.300 -0.152 0.000 2.347 424 Y HA -0.028 4.521 4.550 -0.001 0.000 0.294 424 Y C 1.486 177.197 175.900 -0.314 0.000 1.117 424 Y CA 1.070 59.035 58.100 -0.224 0.000 1.184 424 Y CB -0.046 38.248 38.460 -0.277 0.000 1.047 424 Y HN -0.073 nan 8.280 nan 0.000 0.546 425 F N -0.918 119.025 119.950 -0.012 0.000 2.656 425 F HA 0.225 4.751 4.527 -0.002 0.000 0.291 425 F C 2.352 178.082 175.800 -0.116 0.000 1.122 425 F CA 0.615 58.587 58.000 -0.046 0.000 1.427 425 F CB -0.587 38.509 39.000 0.160 0.000 1.125 425 F HN 0.082 nan 8.300 nan 0.000 0.583 426 A N 1.053 123.899 122.820 0.044 0.000 1.883 426 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 426 A C -0.230 177.287 177.584 -0.113 0.000 1.186 426 A CA 1.725 53.729 52.037 -0.054 0.000 0.624 426 A CB -1.932 17.043 19.000 -0.042 0.000 0.822 426 A HN 0.190 nan 8.150 nan 0.000 0.444 427 P HA -0.128 nan 4.420 nan 0.000 0.216 427 P C 1.545 178.737 177.300 -0.180 0.000 1.153 427 P CA 0.839 63.845 63.100 -0.156 0.000 0.848 427 P CB -0.172 31.418 31.700 -0.182 0.000 0.787 428 L N -0.816 120.258 121.223 -0.249 0.000 1.989 428 L HA -0.230 4.109 4.340 -0.002 0.000 0.211 428 L C 2.546 179.346 176.870 -0.117 0.000 1.071 428 L CA 1.887 56.584 54.840 -0.238 0.000 0.749 428 L CB -1.493 40.328 42.059 -0.398 0.000 0.890 428 L HN -0.042 nan 8.230 nan 0.000 0.431 429 A N -0.063 122.696 122.820 -0.102 0.000 1.884 429 A HA -0.292 4.026 4.320 -0.002 0.000 0.219 429 A C 2.166 179.660 177.584 -0.150 0.000 1.197 429 A CA 2.182 54.105 52.037 -0.190 0.000 0.637 429 A CB -0.718 17.952 19.000 -0.550 0.000 0.827 429 A HN 0.488 nan 8.150 nan 0.000 0.450 430 E N -0.656 119.457 120.200 -0.145 0.000 2.070 430 E HA -0.209 4.140 4.350 -0.002 0.000 0.197 430 E C 2.406 178.958 176.600 -0.081 0.000 1.004 430 E CA 1.122 57.459 56.400 -0.105 0.000 0.805 430 E CB -0.341 29.302 29.700 -0.094 0.000 0.744 430 E HN 0.635 nan 8.360 nan 0.000 0.451 431 A N 1.088 123.856 122.820 -0.087 0.000 1.865 431 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 431 A C 2.475 180.013 177.584 -0.078 0.000 1.191 431 A CA 2.582 54.572 52.037 -0.078 0.000 0.623 431 A CB -1.285 17.663 19.000 -0.088 0.000 0.826 431 A HN 0.452 nan 8.150 nan 0.000 0.444 432 T N -1.848 112.658 114.554 -0.079 0.000 2.833 432 T HA -0.167 4.182 4.350 -0.002 0.000 0.269 432 T C 1.924 176.579 174.700 -0.074 0.000 1.054 432 T CA 1.469 63.508 62.100 -0.102 0.000 1.135 432 T CB -0.401 68.430 68.868 -0.062 0.000 0.869 432 T HN 0.549 nan 8.240 nan 0.000 0.466 433 R N 0.913 121.394 120.500 -0.033 0.000 2.073 433 R HA 0.044 4.383 4.340 -0.002 0.000 0.234 433 R C 2.807 179.104 176.300 -0.004 0.000 1.134 433 R CA 1.647 57.746 56.100 -0.000 0.000 0.952 433 R CB -0.227 30.065 30.300 -0.013 0.000 0.850 433 R HN 0.411 nan 8.270 nan 0.000 0.433 434 K N 0.677 121.065 120.400 -0.020 0.000 2.097 434 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 434 K C 2.065 178.658 176.600 -0.012 0.000 1.049 434 K CA 1.114 57.396 56.287 -0.008 0.000 0.933 434 K CB -0.130 32.362 32.500 -0.014 0.000 0.717 434 K HN 0.106 nan 8.250 nan 0.000 0.442 435 L N 0.163 121.353 121.223 -0.055 0.000 2.131 435 L HA -0.142 4.196 4.340 -0.002 0.000 0.210 435 L C 0.323 177.140 176.870 -0.088 0.000 1.092 435 L CA 0.745 55.530 54.840 -0.092 0.000 0.759 435 L CB -0.040 41.918 42.059 -0.168 0.000 0.903 435 L HN 0.201 nan 8.230 nan 0.000 0.435 436 D N -2.122 118.247 120.400 -0.050 0.000 2.365 436 D HA 0.185 4.824 4.640 -0.002 0.000 0.235 436 D C -2.201 174.160 176.300 0.102 0.000 1.368 436 D CA -1.354 52.672 54.000 0.044 0.000 1.001 436 D CB 1.489 42.367 40.800 0.131 0.000 1.364 436 D HN -0.260 nan 8.370 nan 0.000 0.577 437 P HA 0.006 nan 4.420 nan 0.000 0.231 437 P C 1.313 178.659 177.300 0.075 0.000 1.168 437 P CA 0.769 63.914 63.100 0.076 0.000 0.779 437 P CB 0.272 32.013 31.700 0.068 0.000 0.844 438 T N -3.297 111.303 114.554 0.077 0.000 2.904 438 T HA 0.018 4.367 4.350 -0.002 0.000 0.267 438 T C 0.972 175.683 174.700 0.018 0.000 1.059 438 T CA 0.604 62.718 62.100 0.024 0.000 1.137 438 T CB -0.307 68.551 68.868 -0.018 0.000 0.879 438 T HN 0.023 nan 8.240 nan 0.000 0.467 439 R N 1.927 122.488 120.500 0.101 0.000 2.460 439 R HA 0.526 4.865 4.340 -0.002 0.000 0.303 439 R C -2.894 173.477 176.300 0.119 0.000 0.968 439 R CA -2.466 53.661 56.100 0.045 0.000 0.889 439 R CB 1.159 31.392 30.300 -0.112 0.000 1.123 439 R HN 0.189 nan 8.270 nan 0.000 0.455 440 P HA 0.019 nan 4.420 nan 0.000 0.268 440 P C -0.620 176.796 177.300 0.192 0.000 1.208 440 P CA 0.012 63.185 63.100 0.122 0.000 0.777 440 P CB 0.653 32.437 31.700 0.141 0.000 0.875 441 I N 0.527 121.231 120.570 0.223 0.000 2.693 441 I HA 0.604 4.773 4.170 -0.002 0.000 0.303 441 I C -0.427 175.885 176.117 0.324 0.000 1.025 441 I CA -0.349 61.138 61.300 0.313 0.000 1.086 441 I CB 2.099 40.296 38.000 0.328 0.000 1.268 441 I HN 0.295 nan 8.210 nan 0.000 0.440 442 T N 4.825 119.525 114.554 0.243 0.000 2.792 442 T HA 0.394 4.743 4.350 -0.002 0.000 0.303 442 T C -2.077 172.340 174.700 -0.472 0.000 1.310 442 T CA -0.425 61.630 62.100 -0.076 0.000 1.007 442 T CB 1.287 70.079 68.868 -0.128 0.000 1.335 442 T HN 0.732 nan 8.240 nan 0.000 0.504 443 C N 3.694 122.489 119.300 -0.841 0.000 2.522 443 C HA 0.663 5.122 4.460 -0.002 0.000 0.344 443 C C -0.591 174.081 174.990 -0.529 0.000 1.104 443 C CA -0.477 58.063 59.018 -0.795 0.000 1.317 443 C CB -0.573 26.329 27.740 -1.396 0.000 1.896 443 C HN 0.813 nan 8.230 nan 0.000 0.443 444 V N 7.127 126.839 119.914 -0.336 0.000 2.493 444 V HA 0.106 4.225 4.120 -0.002 0.000 0.292 444 V C 0.863 176.791 176.094 -0.277 0.000 1.016 444 V CA 0.515 62.649 62.300 -0.277 0.000 1.097 444 V CB 0.174 31.887 31.823 -0.184 0.000 0.947 444 V HN 0.881 nan 8.190 nan 0.000 0.479 445 N N 4.250 122.771 118.700 -0.299 0.000 2.472 445 N HA 0.287 5.026 4.740 -0.002 0.000 0.277 445 N C -0.348 175.032 175.510 -0.218 0.000 1.081 445 N CA -0.607 52.276 53.050 -0.278 0.000 0.973 445 N CB 1.865 40.140 38.487 -0.353 0.000 1.105 445 N HN 0.468 nan 8.380 nan 0.000 0.470 446 V N 2.847 122.611 119.914 -0.251 0.000 3.051 446 V HA 0.070 4.189 4.120 -0.002 0.000 0.306 446 V C 2.047 177.980 176.094 -0.267 0.000 1.083 446 V CA -0.406 61.704 62.300 -0.317 0.000 1.104 446 V CB 0.711 32.143 31.823 -0.652 0.000 1.027 446 V HN 0.784 nan 8.190 nan 0.000 0.483 447 M N 1.710 121.206 119.600 -0.174 0.000 2.099 447 M HA -0.013 4.466 4.480 -0.002 0.000 0.262 447 M C 1.780 178.107 176.300 0.045 0.000 1.067 447 M CA 2.088 57.401 55.300 0.022 0.000 1.124 447 M CB -0.190 32.492 32.600 0.136 0.000 1.353 447 M HN 0.869 nan 8.290 nan 0.000 0.410 448 F N -1.205 118.798 119.950 0.089 0.000 2.451 448 F HA 0.027 4.553 4.527 -0.001 0.000 0.299 448 F C 0.873 176.727 175.800 0.090 0.000 1.101 448 F CA -0.247 57.794 58.000 0.069 0.000 1.436 448 F CB -1.322 37.690 39.000 0.020 0.000 1.074 448 F HN -0.028 nan 8.300 nan 0.000 0.553 449 C N 4.241 123.502 119.300 -0.065 0.000 2.484 449 C HA 0.201 4.660 4.460 -0.002 0.000 0.494 449 C C 0.443 175.548 174.990 0.192 0.000 1.052 449 C CA -1.418 57.648 59.018 0.081 0.000 1.307 449 C CB -2.406 25.311 27.740 -0.038 0.000 1.464 449 C HN 0.466 nan 8.230 nan 0.000 0.564 450 D N 0.995 121.494 120.400 0.166 0.000 2.447 450 D HA 0.275 4.914 4.640 -0.002 0.000 0.265 450 D C 1.231 177.311 176.300 -0.367 0.000 1.250 450 D CA -0.335 53.723 54.000 0.097 0.000 1.046 450 D CB 0.488 41.335 40.800 0.079 0.000 1.095 450 D HN 0.215 nan 8.370 nan 0.000 0.555 451 A N -0.642 121.423 122.820 -1.258 0.000 2.084 451 A HA -0.233 4.086 4.320 -0.002 0.000 0.221 451 A C 1.644 178.643 177.584 -0.975 0.000 1.161 451 A CA 1.762 52.667 52.037 -1.888 0.000 0.653 451 A CB -1.148 16.633 19.000 -2.032 0.000 0.802 451 A HN 0.713 nan 8.150 nan 0.000 0.457 452 H N -1.682 117.164 119.070 -0.372 0.000 2.592 452 H HA 0.105 4.660 4.556 -0.002 0.000 0.265 452 H C 2.109 177.374 175.328 -0.105 0.000 0.955 452 H CA 1.303 57.233 56.048 -0.197 0.000 1.175 452 H CB 0.261 29.938 29.762 -0.142 0.000 1.433 452 H HN 0.628 nan 8.280 nan 0.000 0.537 453 T N -3.023 111.536 114.554 0.009 0.000 2.964 453 T HA 0.012 4.361 4.350 -0.002 0.000 0.249 453 T C 0.672 175.412 174.700 0.067 0.000 1.000 453 T CA -0.161 61.976 62.100 0.061 0.000 0.992 453 T CB -0.100 68.835 68.868 0.112 0.000 1.087 453 T HN 0.121 nan 8.240 nan 0.000 0.489 454 D N 2.587 123.022 120.400 0.060 0.000 2.443 454 D HA 0.224 4.863 4.640 -0.002 0.000 0.239 454 D C 1.100 177.456 176.300 0.093 0.000 1.136 454 D CA 0.841 54.914 54.000 0.121 0.000 0.879 454 D CB 1.245 42.219 40.800 0.290 0.000 1.195 454 D HN 0.367 nan 8.370 nan 0.000 0.443 455 T N 0.576 115.184 114.554 0.091 0.000 3.145 455 T HA 0.231 4.580 4.350 -0.002 0.000 0.281 455 T C 0.943 175.692 174.700 0.081 0.000 1.003 455 T CA -0.314 61.830 62.100 0.075 0.000 0.901 455 T CB -0.106 68.799 68.868 0.061 0.000 1.112 455 T HN 0.339 nan 8.240 nan 0.000 0.535 456 I N 0.275 120.903 120.570 0.096 0.000 4.433 456 I HA 0.291 4.460 4.170 -0.002 0.000 0.322 456 I C 2.146 178.392 176.117 0.214 0.000 1.284 456 I CA 0.285 61.659 61.300 0.123 0.000 1.269 456 I CB 0.590 38.610 38.000 0.034 0.000 1.219 456 I HN 0.075 nan 8.210 nan 0.000 0.436 457 S N 1.185 116.998 115.700 0.189 0.000 2.419 457 S HA -0.184 4.285 4.470 -0.002 0.000 0.233 457 S C 1.668 176.408 174.600 0.233 0.000 1.016 457 S CA 1.574 59.897 58.200 0.205 0.000 0.974 457 S CB -0.486 62.780 63.200 0.111 0.000 0.786 457 S HN 0.604 nan 8.310 nan 0.000 0.492 458 D N 1.718 122.219 120.400 0.169 0.000 2.218 458 D HA -0.134 4.505 4.640 -0.002 0.000 0.204 458 D C 1.485 177.813 176.300 0.047 0.000 0.976 458 D CA 0.741 54.805 54.000 0.107 0.000 0.853 458 D CB -0.448 40.398 40.800 0.076 0.000 0.939 458 D HN 0.393 nan 8.370 nan 0.000 0.481 459 L N -0.985 120.236 121.223 -0.004 0.000 2.622 459 L HA 0.114 4.453 4.340 -0.002 0.000 0.233 459 L C 0.322 176.868 176.870 -0.541 0.000 1.156 459 L CA 0.224 54.892 54.840 -0.286 0.000 0.866 459 L CB -0.327 41.468 42.059 -0.440 0.000 0.980 459 L HN -0.123 nan 8.230 nan 0.000 0.448 460 F N -1.575 118.374 119.950 -0.000 0.000 2.618 460 F HA 0.283 4.809 4.527 -0.002 0.000 0.332 460 F C 1.082 176.884 175.800 0.002 0.000 1.061 460 F CA -0.889 57.109 58.000 -0.003 0.000 0.974 460 F CB 0.914 39.896 39.000 -0.031 0.000 1.310 460 F HN -0.258 nan 8.300 nan 0.000 0.491 461 D N -0.065 120.468 120.400 0.221 0.000 2.259 461 D HA 0.055 4.694 4.640 -0.002 0.000 0.216 461 D C 0.054 176.418 176.300 0.108 0.000 0.961 461 D CA 1.240 55.318 54.000 0.130 0.000 0.878 461 D CB 0.650 41.521 40.800 0.119 0.000 1.009 461 D HN 0.179 nan 8.370 nan 0.000 0.490 462 V N -0.351 119.616 119.914 0.089 0.000 2.823 462 V HA 0.531 4.650 4.120 -0.002 0.000 0.312 462 V C -1.093 174.946 176.094 -0.092 0.000 1.072 462 V CA -1.111 61.200 62.300 0.018 0.000 0.937 462 V CB 2.654 34.498 31.823 0.035 0.000 1.013 462 V HN -0.122 nan 8.190 nan 0.000 0.430 463 L N 5.632 126.760 121.223 -0.159 0.000 2.268 463 L HA 0.608 4.947 4.340 -0.002 0.000 0.289 463 L C -0.207 176.451 176.870 -0.353 0.000 1.064 463 L CA 0.178 54.840 54.840 -0.297 0.000 0.824 463 L CB -0.061 41.786 42.059 -0.353 0.000 1.202 463 L HN 0.946 nan 8.230 nan 0.000 0.433 464 C N 6.225 125.305 119.300 -0.367 0.000 2.255 464 C HA 0.506 4.965 4.460 -0.002 0.000 0.326 464 C C 0.130 174.909 174.990 -0.352 0.000 1.258 464 C CA -0.974 57.833 59.018 -0.351 0.000 1.676 464 C CB -0.235 27.313 27.740 -0.319 0.000 2.314 464 C HN 0.617 nan 8.230 nan 0.000 0.509 465 L N 4.475 125.511 121.223 -0.311 0.000 2.298 465 L HA 0.372 4.711 4.340 -0.002 0.000 0.284 465 L C -0.361 176.441 176.870 -0.113 0.000 1.013 465 L CA -0.263 54.427 54.840 -0.251 0.000 0.824 465 L CB 0.668 42.572 42.059 -0.259 0.000 1.221 465 L HN 0.595 nan 8.230 nan 0.000 0.418 466 N N 3.438 122.087 118.700 -0.084 0.000 2.402 466 N HA 0.175 4.914 4.740 -0.002 0.000 0.252 466 N C 0.539 176.124 175.510 0.125 0.000 1.118 466 N CA -0.126 52.928 53.050 0.007 0.000 0.945 466 N CB 1.183 39.638 38.487 -0.053 0.000 1.147 466 N HN 0.390 nan 8.380 nan 0.000 0.495 467 R N 1.565 122.205 120.500 0.234 0.000 2.472 467 R HA 0.091 4.430 4.340 -0.002 0.000 0.279 467 R C -0.243 176.351 176.300 0.490 0.000 0.953 467 R CA -0.487 55.829 56.100 0.359 0.000 1.088 467 R CB -0.209 30.350 30.300 0.432 0.000 1.197 467 R HN 0.549 nan 8.270 nan 0.000 0.536 468 Y N 0.474 120.956 120.300 0.303 0.000 2.652 468 Y HA -0.232 4.317 4.550 -0.002 0.000 0.344 468 Y C 0.257 176.356 175.900 0.333 0.000 1.254 468 Y CA 1.122 59.419 58.100 0.329 0.000 1.480 468 Y CB 0.284 38.804 38.460 0.101 0.000 1.345 468 Y HN 0.251 nan 8.280 nan 0.000 0.617 469 Y N 0.565 120.842 120.300 -0.038 0.000 4.786 469 Y HA -0.240 4.309 4.550 -0.002 0.000 0.243 469 Y C 1.566 177.422 175.900 -0.073 0.000 1.027 469 Y CA 0.588 58.486 58.100 -0.336 0.000 2.052 469 Y CB -1.696 36.704 38.460 -0.099 0.000 1.578 469 Y HN 0.794 nan 8.280 nan 0.000 0.655 470 G N -0.093 108.984 108.800 0.462 0.000 2.534 470 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.217 470 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.217 470 G C 1.231 176.497 174.900 0.610 0.000 1.128 470 G CA 0.750 46.215 45.100 0.609 0.000 0.784 470 G HN 0.723 nan 8.290 nan 0.000 0.542 471 W N -0.716 120.728 121.300 0.240 0.000 2.737 471 W HA 0.200 4.858 4.660 -0.002 0.000 0.262 471 W C 1.614 178.157 176.519 0.040 0.000 1.282 471 W CA 0.161 57.400 57.345 -0.177 0.000 1.386 471 W CB -0.897 28.031 29.460 -0.888 0.000 1.099 471 W HN 0.157 nan 8.180 nan 0.000 0.621 472 Y N 3.575 123.464 120.300 -0.686 0.000 2.092 472 Y HA -0.229 4.320 4.550 -0.002 0.000 0.282 472 Y C 2.869 178.679 175.900 -0.149 0.000 1.126 472 Y CA 3.254 61.051 58.100 -0.504 0.000 1.111 472 Y CB -0.963 37.163 38.460 -0.555 0.000 0.987 472 Y HN -0.169 nan 8.280 nan 0.000 0.489 473 V N -1.368 118.734 119.914 0.314 0.000 2.515 473 V HA -0.190 3.929 4.120 -0.002 0.000 0.250 473 V C 1.775 177.985 176.094 0.194 0.000 1.058 473 V CA 2.070 64.522 62.300 0.254 0.000 1.064 473 V CB -0.950 30.971 31.823 0.164 0.000 0.675 473 V HN 0.358 nan 8.190 nan 0.000 0.461 474 Q N 0.338 120.270 119.800 0.219 0.000 2.360 474 Q HA 0.264 4.603 4.340 -0.002 0.000 0.202 474 Q C 1.140 177.254 176.000 0.190 0.000 0.915 474 Q CA 0.709 56.644 55.803 0.220 0.000 0.943 474 Q CB -0.079 28.846 28.738 0.311 0.000 1.064 474 Q HN 0.840 nan 8.270 nan 0.000 0.511 475 S N -1.149 114.636 115.700 0.142 0.000 3.521 475 S HA -0.217 4.252 4.470 -0.002 0.000 0.328 475 S C 0.837 175.502 174.600 0.109 0.000 1.165 475 S CA 0.681 58.930 58.200 0.081 0.000 0.941 475 S CB -2.067 61.166 63.200 0.055 0.000 0.951 475 S HN 0.847 nan 8.310 nan 0.000 0.539 476 G N 0.465 109.376 108.800 0.185 0.000 2.160 476 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.244 476 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.244 476 G C -0.487 174.579 174.900 0.277 0.000 1.022 476 G CA 0.197 45.415 45.100 0.197 0.000 0.741 476 G HN 0.720 nan 8.290 nan 0.000 0.508 477 D N -0.106 120.470 120.400 0.292 0.000 2.373 477 D HA 0.510 5.149 4.640 -0.002 0.000 0.227 477 D C 1.485 177.964 176.300 0.299 0.000 1.091 477 D CA -0.756 53.392 54.000 0.247 0.000 0.840 477 D CB 1.050 41.948 40.800 0.163 0.000 1.060 477 D HN -0.066 nan 8.370 nan 0.000 0.502 478 L N 3.761 125.153 121.223 0.281 0.000 2.044 478 L HA -0.065 4.274 4.340 -0.002 0.000 0.205 478 L C 2.268 179.179 176.870 0.067 0.000 1.075 478 L CA 1.265 56.219 54.840 0.191 0.000 0.747 478 L CB -0.409 41.743 42.059 0.155 0.000 0.903 478 L HN 0.492 nan 8.230 nan 0.000 0.435 479 E N -0.574 119.669 120.200 0.071 0.000 2.049 479 E HA -0.238 4.111 4.350 -0.002 0.000 0.198 479 E C 2.037 178.654 176.600 0.028 0.000 1.007 479 E CA 2.158 58.579 56.400 0.035 0.000 0.809 479 E CB -0.520 29.208 29.700 0.046 0.000 0.749 479 E HN 0.494 nan 8.360 nan 0.000 0.450 480 T N 1.215 115.805 114.554 0.060 0.000 2.777 480 T HA -0.053 4.296 4.350 -0.002 0.000 0.266 480 T C 2.016 176.744 174.700 0.047 0.000 1.040 480 T CA 1.324 63.459 62.100 0.059 0.000 1.141 480 T CB -0.235 68.684 68.868 0.085 0.000 0.868 480 T HN 0.283 nan 8.240 nan 0.000 0.444 481 A N 1.545 124.404 122.820 0.065 0.000 1.908 481 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 481 A C 2.210 179.708 177.584 -0.143 0.000 1.181 481 A CA 2.024 54.068 52.037 0.011 0.000 0.627 481 A CB -0.643 18.392 19.000 0.059 0.000 0.818 481 A HN 0.640 nan 8.150 nan 0.000 0.445 482 E N -0.446 119.654 120.200 -0.166 0.000 2.106 482 E HA -0.223 4.126 4.350 -0.002 0.000 0.192 482 E C 1.875 178.408 176.600 -0.112 0.000 0.984 482 E CA 1.470 57.748 56.400 -0.204 0.000 0.806 482 E CB -0.048 29.547 29.700 -0.174 0.000 0.750 482 E HN 0.496 nan 8.360 nan 0.000 0.458 483 K N -0.132 120.235 120.400 -0.054 0.000 2.031 483 K HA -0.047 4.272 4.320 -0.002 0.000 0.205 483 K C 1.984 178.582 176.600 -0.004 0.000 1.049 483 K CA 1.015 57.289 56.287 -0.021 0.000 0.939 483 K CB -0.212 32.286 32.500 -0.002 0.000 0.717 483 K HN -0.014 nan 8.250 nan 0.000 0.438 484 V N 1.044 120.962 119.914 0.007 0.000 2.343 484 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 484 V C 2.080 178.198 176.094 0.040 0.000 1.051 484 V CA 1.510 63.831 62.300 0.036 0.000 1.036 484 V CB -0.348 31.512 31.823 0.061 0.000 0.654 484 V HN 0.258 nan 8.190 nan 0.000 0.451 485 L N 0.249 121.470 121.223 -0.004 0.000 2.017 485 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 485 L C 2.371 179.265 176.870 0.039 0.000 1.073 485 L CA 2.261 57.103 54.840 0.004 0.000 0.745 485 L CB -0.706 41.263 42.059 -0.150 0.000 0.894 485 L HN 0.397 nan 8.230 nan 0.000 0.432 486 E N -0.838 119.364 120.200 0.003 0.000 2.150 486 E HA -0.280 4.069 4.350 -0.002 0.000 0.193 486 E C 2.088 178.721 176.600 0.054 0.000 0.985 486 E CA 0.910 57.328 56.400 0.030 0.000 0.814 486 E CB 0.071 29.773 29.700 0.003 0.000 0.752 486 E HN 0.322 nan 8.360 nan 0.000 0.466 487 K N 1.054 121.483 120.400 0.048 0.000 2.002 487 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 487 K C 1.957 178.601 176.600 0.075 0.000 1.048 487 K CA 1.703 58.023 56.287 0.055 0.000 0.930 487 K CB -0.156 32.374 32.500 0.049 0.000 0.714 487 K HN -0.060 nan 8.250 nan 0.000 0.438 488 E N 0.218 120.478 120.200 0.100 0.000 2.106 488 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 488 E C 1.823 178.541 176.600 0.197 0.000 0.984 488 E CA 1.167 57.641 56.400 0.122 0.000 0.806 488 E CB -0.174 29.635 29.700 0.182 0.000 0.750 488 E HN 0.341 nan 8.360 nan 0.000 0.458 489 L N -0.235 121.112 121.223 0.205 0.000 2.005 489 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 489 L C 2.513 179.487 176.870 0.174 0.000 1.072 489 L CA 0.991 55.967 54.840 0.227 0.000 0.744 489 L CB -0.511 41.651 42.059 0.172 0.000 0.895 489 L HN 0.203 nan 8.230 nan 0.000 0.433 490 L N -0.251 121.038 121.223 0.110 0.000 2.079 490 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 490 L C 2.901 179.794 176.870 0.037 0.000 1.081 490 L CA 1.191 56.074 54.840 0.072 0.000 0.752 490 L CB -0.784 41.309 42.059 0.057 0.000 0.896 490 L HN 0.269 nan 8.230 nan 0.000 0.433 491 A N -0.492 122.331 122.820 0.005 0.000 1.883 491 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 491 A C 1.962 179.451 177.584 -0.158 0.000 1.186 491 A CA 1.652 53.623 52.037 -0.110 0.000 0.624 491 A CB -1.058 17.822 19.000 -0.200 0.000 0.822 491 A HN 0.527 nan 8.150 nan 0.000 0.444 492 W N -0.235 120.998 121.300 -0.112 0.000 2.363 492 W HA -0.178 4.481 4.660 -0.001 0.000 0.296 492 W C 2.683 179.119 176.519 -0.139 0.000 1.212 492 W CA 1.434 58.704 57.345 -0.125 0.000 1.260 492 W CB -0.050 29.356 29.460 -0.089 0.000 1.131 492 W HN 0.529 nan 8.180 nan 0.000 0.530 493 Q N 1.111 120.985 119.800 0.123 0.000 2.084 493 Q HA -0.270 4.069 4.340 -0.002 0.000 0.202 493 Q C 2.022 177.886 176.000 -0.227 0.000 0.978 493 Q CA 2.234 58.041 55.803 0.007 0.000 0.844 493 Q CB -0.257 28.511 28.738 0.049 0.000 0.898 493 Q HN 0.521 nan 8.270 nan 0.000 0.426 494 E N -0.016 120.063 120.200 -0.202 0.000 2.152 494 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 494 E C 1.950 178.267 176.600 -0.471 0.000 0.983 494 E CA 0.883 57.087 56.400 -0.327 0.000 0.818 494 E CB -0.188 29.465 29.700 -0.079 0.000 0.758 494 E HN 0.193 nan 8.360 nan 0.000 0.467 495 K N 0.880 121.118 120.400 -0.269 0.000 2.031 495 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 495 K C 1.946 178.477 176.600 -0.115 0.000 1.049 495 K CA 1.187 57.375 56.287 -0.166 0.000 0.939 495 K CB 0.121 32.529 32.500 -0.153 0.000 0.717 495 K HN 0.215 nan 8.250 nan 0.000 0.438 496 L N -1.439 119.733 121.223 -0.084 0.000 2.537 496 L HA 0.135 4.474 4.340 -0.002 0.000 0.224 496 L C -0.109 176.799 176.870 0.064 0.000 1.065 496 L CA 0.059 54.922 54.840 0.037 0.000 0.860 496 L CB -0.118 42.016 42.059 0.126 0.000 1.086 496 L HN 0.313 nan 8.230 nan 0.000 0.482 497 H N 0.127 119.248 119.070 0.085 0.000 2.690 497 H HA -0.198 4.357 4.556 -0.002 0.000 0.309 497 H C 0.210 175.574 175.328 0.061 0.000 1.138 497 H CA 0.312 56.400 56.048 0.067 0.000 1.142 497 H CB -1.583 28.211 29.762 0.053 0.000 1.410 497 H HN 0.492 nan 8.280 nan 0.000 0.409 498 Q N 0.137 120.008 119.800 0.118 0.000 2.241 498 Q HA 0.389 4.728 4.340 -0.002 0.000 0.262 498 Q C -2.369 173.670 176.000 0.064 0.000 1.014 498 Q CA -2.264 53.592 55.803 0.088 0.000 0.885 498 Q CB 1.353 30.125 28.738 0.057 0.000 1.311 498 Q HN 0.065 nan 8.270 nan 0.000 0.461 499 P HA 0.045 nan 4.420 nan 0.000 0.268 499 P C -0.961 176.316 177.300 -0.037 0.000 1.204 499 P CA 0.581 63.714 63.100 0.056 0.000 0.768 499 P CB 0.386 32.168 31.700 0.137 0.000 0.842 500 I N 4.113 124.633 120.570 -0.082 0.000 2.378 500 I HA 0.397 4.566 4.170 -0.002 0.000 0.291 500 I C 0.170 176.117 176.117 -0.284 0.000 0.992 500 I CA -0.592 60.598 61.300 -0.184 0.000 1.154 500 I CB 1.132 39.038 38.000 -0.156 0.000 1.315 500 I HN 0.110 nan 8.210 nan 0.000 0.448 501 I N 6.479 126.831 120.570 -0.362 0.000 2.389 501 I HA 0.322 4.491 4.170 -0.002 0.000 0.288 501 I C -0.160 175.719 176.117 -0.398 0.000 0.999 501 I CA -0.783 60.242 61.300 -0.459 0.000 1.129 501 I CB 1.832 39.472 38.000 -0.600 0.000 1.288 501 I HN 0.326 nan 8.210 nan 0.000 0.444 502 I N 6.107 126.417 120.570 -0.433 0.000 2.329 502 I HA 0.037 4.206 4.170 -0.002 0.000 0.295 502 I C 1.526 177.568 176.117 -0.125 0.000 1.109 502 I CA 0.255 61.387 61.300 -0.279 0.000 1.297 502 I CB 0.319 38.100 38.000 -0.365 0.000 1.433 502 I HN 0.678 nan 8.210 nan 0.000 0.509 503 T N 1.933 116.426 114.554 -0.102 0.000 3.081 503 T HA 0.182 4.531 4.350 -0.002 0.000 0.255 503 T C 0.588 175.349 174.700 0.102 0.000 1.113 503 T CA 0.221 62.293 62.100 -0.048 0.000 1.082 503 T CB 0.247 69.032 68.868 -0.137 0.000 0.939 503 T HN 0.572 nan 8.240 nan 0.000 0.506 504 E N 0.483 120.785 120.200 0.170 0.000 2.291 504 E HA 0.484 4.833 4.350 -0.002 0.000 0.276 504 E C -1.915 174.960 176.600 0.458 0.000 0.896 504 E CA -1.068 55.507 56.400 0.291 0.000 0.774 504 E CB 2.181 31.878 29.700 -0.005 0.000 1.227 504 E HN 0.607 nan 8.360 nan 0.000 0.413 505 Y N 0.144 120.624 120.300 0.300 0.000 2.376 505 Y HA 0.707 5.256 4.550 -0.002 0.000 0.321 505 Y C -0.450 175.638 175.900 0.314 0.000 1.189 505 Y CA -0.699 57.479 58.100 0.129 0.000 1.069 505 Y CB 1.450 39.614 38.460 -0.494 0.000 1.292 505 Y HN 0.649 nan 8.280 nan 0.000 0.430 506 G N 1.159 110.262 108.800 0.506 0.000 2.315 506 G HA2 0.519 4.478 3.960 -0.002 0.000 0.294 506 G HA3 0.519 4.478 3.960 -0.002 0.000 0.294 506 G C -2.284 172.713 174.900 0.160 0.000 1.300 506 G CA -0.315 45.019 45.100 0.390 0.000 0.843 506 G HN 1.213 nan 8.290 nan 0.000 0.527 507 V N -0.739 119.093 119.914 -0.138 0.000 2.971 507 V HA 0.505 4.624 4.120 -0.002 0.000 0.309 507 V C -0.826 174.927 176.094 -0.568 0.000 1.130 507 V CA -1.189 60.614 62.300 -0.830 0.000 0.964 507 V CB 1.962 33.067 31.823 -1.197 0.000 1.029 507 V HN 0.761 nan 8.190 nan 0.000 0.427 508 D N 2.034 121.959 120.400 -0.791 0.000 2.531 508 D HA 0.375 5.014 4.640 -0.002 0.000 0.239 508 D C -0.059 175.730 176.300 -0.852 0.000 1.144 508 D CA 1.224 54.798 54.000 -0.711 0.000 0.869 508 D CB 0.472 40.682 40.800 -0.984 0.000 1.160 508 D HN 0.707 nan 8.370 nan 0.000 0.484 509 T N 2.921 117.220 114.554 -0.424 0.000 2.949 509 T HA 0.255 4.604 4.350 -0.002 0.000 0.300 509 T C -0.620 174.062 174.700 -0.029 0.000 0.988 509 T CA -0.696 61.265 62.100 -0.233 0.000 0.993 509 T CB 0.835 69.595 68.868 -0.180 0.000 0.984 509 T HN 0.125 nan 8.240 nan 0.000 0.442 510 L N 4.212 125.536 121.223 0.168 0.000 2.385 510 L HA 0.613 4.952 4.340 -0.002 0.000 0.281 510 L C 0.704 177.582 176.870 0.013 0.000 1.106 510 L CA -0.150 54.780 54.840 0.150 0.000 0.856 510 L CB -0.308 41.883 42.059 0.220 0.000 1.186 510 L HN 0.814 nan 8.230 nan 0.000 0.453 511 A N 4.062 126.871 122.820 -0.020 0.000 2.567 511 A HA 0.432 4.751 4.320 -0.002 0.000 0.240 511 A C 1.453 179.004 177.584 -0.055 0.000 1.053 511 A CA 0.624 52.628 52.037 -0.055 0.000 0.755 511 A CB -0.525 18.454 19.000 -0.036 0.000 0.978 511 A HN 1.664 nan 8.150 nan 0.000 0.507 512 G N 0.715 109.448 108.800 -0.112 0.000 2.299 512 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.237 512 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.237 512 G C 0.282 175.117 174.900 -0.108 0.000 1.027 512 G CA 0.344 45.412 45.100 -0.053 0.000 0.619 512 G HN 1.795 nan 8.290 nan 0.000 0.513 513 L N 2.858 123.994 121.223 -0.145 0.000 2.485 513 L HA 0.646 4.985 4.340 -0.002 0.000 0.279 513 L C 0.077 176.832 176.870 -0.192 0.000 1.124 513 L CA -0.717 54.075 54.840 -0.081 0.000 0.888 513 L CB -0.638 41.418 42.059 -0.005 0.000 1.217 513 L HN 0.340 nan 8.230 nan 0.000 0.464 514 H N 2.542 121.634 119.070 0.037 0.000 2.529 514 H HA 0.735 5.290 4.556 -0.002 0.000 0.348 514 H C -0.568 174.779 175.328 0.032 0.000 1.152 514 H CA -0.418 55.650 56.048 0.033 0.000 1.202 514 H CB 1.788 31.559 29.762 0.015 0.000 1.562 514 H HN 0.610 nan 8.280 nan 0.000 0.515 515 S N 2.135 117.927 115.700 0.153 0.000 2.546 515 S HA 0.206 4.675 4.470 -0.002 0.000 0.272 515 S C 0.337 174.946 174.600 0.015 0.000 1.140 515 S CA -0.770 57.484 58.200 0.090 0.000 0.920 515 S CB 0.992 64.272 63.200 0.132 0.000 1.083 515 S HN 0.605 nan 8.310 nan 0.000 0.476 516 M N 2.885 122.393 119.600 -0.153 0.000 2.447 516 M HA 0.105 4.584 4.480 -0.002 0.000 0.264 516 M C 0.299 176.411 176.300 -0.314 0.000 1.095 516 M CA 1.104 56.233 55.300 -0.284 0.000 1.125 516 M CB -0.938 31.392 32.600 -0.449 0.000 1.389 516 M HN 0.825 nan 8.290 nan 0.000 0.459 517 Y N 0.594 120.926 120.300 0.053 0.000 2.529 517 Y HA 0.047 4.596 4.550 -0.002 0.000 0.290 517 Y C 1.415 177.360 175.900 0.075 0.000 1.177 517 Y CA 0.294 58.425 58.100 0.051 0.000 1.305 517 Y CB -0.923 37.557 38.460 0.033 0.000 1.047 517 Y HN 0.352 nan 8.280 nan 0.000 0.522 518 T N 1.442 116.100 114.554 0.174 0.000 3.639 518 T HA -0.217 4.132 4.350 -0.002 0.000 0.386 518 T C -0.366 174.489 174.700 0.259 0.000 0.764 518 T CA 0.628 62.854 62.100 0.210 0.000 1.954 518 T CB -1.649 67.335 68.868 0.192 0.000 1.755 518 T HN 0.622 nan 8.240 nan 0.000 0.715 519 D N 0.671 121.154 120.400 0.138 0.000 2.487 519 D HA 0.543 5.182 4.640 -0.002 0.000 0.262 519 D C 0.955 177.061 176.300 -0.324 0.000 1.130 519 D CA -1.202 52.743 54.000 -0.091 0.000 1.038 519 D CB 0.389 41.178 40.800 -0.019 0.000 1.142 519 D HN 0.515 nan 8.370 nan 0.000 0.575 520 M N -0.333 118.899 119.600 -0.613 0.000 2.248 520 M HA -0.043 4.436 4.480 -0.002 0.000 0.343 520 M C -0.018 176.264 176.300 -0.030 0.000 1.243 520 M CA 0.548 55.477 55.300 -0.618 0.000 1.025 520 M CB -0.016 32.365 32.600 -0.365 0.000 1.759 520 M HN 0.516 nan 8.290 nan 0.000 0.452 521 W N 0.642 121.789 121.300 -0.254 0.000 2.025 521 W HA -0.217 4.442 4.660 -0.002 0.000 0.270 521 W C -0.227 176.233 176.519 -0.098 0.000 1.076 521 W CA 1.182 58.431 57.345 -0.159 0.000 0.477 521 W CB -1.904 27.478 29.460 -0.130 0.000 2.104 521 W HN 0.795 nan 8.180 nan 0.000 1.210 522 S N -0.967 114.801 115.700 0.113 0.000 2.578 522 S HA 0.524 4.993 4.470 -0.002 0.000 0.301 522 S C 0.848 175.464 174.600 0.026 0.000 1.091 522 S CA -0.231 58.010 58.200 0.067 0.000 1.032 522 S CB 2.196 65.452 63.200 0.093 0.000 1.064 522 S HN 0.164 nan 8.310 nan 0.000 0.508 523 E N 0.946 121.103 120.200 -0.071 0.000 2.118 523 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 523 E C 1.319 177.929 176.600 0.016 0.000 0.992 523 E CA 1.605 57.963 56.400 -0.071 0.000 0.804 523 E CB -0.124 29.474 29.700 -0.170 0.000 0.741 523 E HN 0.742 nan 8.360 nan 0.000 0.458 524 E N 0.047 120.289 120.200 0.070 0.000 2.110 524 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 524 E C 1.653 178.320 176.600 0.111 0.000 0.988 524 E CA 0.821 57.280 56.400 0.099 0.000 0.804 524 E CB -0.320 29.453 29.700 0.121 0.000 0.745 524 E HN 0.317 nan 8.360 nan 0.000 0.458 525 Y N 1.419 121.726 120.300 0.011 0.000 2.145 525 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 525 Y C 2.374 178.285 175.900 0.018 0.000 1.145 525 Y CA 2.035 60.140 58.100 0.009 0.000 1.148 525 Y CB -0.274 38.155 38.460 -0.051 0.000 0.981 525 Y HN 0.053 nan 8.280 nan 0.000 0.507 526 Q N -0.865 118.891 119.800 -0.074 0.000 2.152 526 Q HA -0.253 4.086 4.340 -0.002 0.000 0.206 526 Q C 2.248 178.205 176.000 -0.072 0.000 0.985 526 Q CA 2.124 57.854 55.803 -0.122 0.000 0.863 526 Q CB -0.374 28.303 28.738 -0.101 0.000 0.904 526 Q HN 0.619 nan 8.270 nan 0.000 0.422 527 C N -0.499 118.773 119.300 -0.047 0.000 2.476 527 C HA -0.014 4.445 4.460 -0.002 0.000 0.278 527 C C 2.813 177.780 174.990 -0.038 0.000 1.274 527 C CA 0.662 59.666 59.018 -0.024 0.000 1.713 527 C CB -1.273 26.472 27.740 0.008 0.000 2.039 527 C HN 0.699 nan 8.230 nan 0.000 0.484 528 A N -0.102 122.683 122.820 -0.058 0.000 1.902 528 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 528 A C 2.176 179.703 177.584 -0.094 0.000 1.181 528 A CA 1.526 53.526 52.037 -0.063 0.000 0.623 528 A CB -1.044 17.942 19.000 -0.023 0.000 0.818 528 A HN 0.839 nan 8.150 nan 0.000 0.443 529 W N 0.237 121.280 121.300 -0.429 0.000 2.332 529 W HA -0.225 4.434 4.660 -0.002 0.000 0.321 529 W C 1.663 178.144 176.519 -0.062 0.000 1.219 529 W CA 1.732 58.880 57.345 -0.329 0.000 1.277 529 W CB -0.375 28.783 29.460 -0.503 0.000 1.161 529 W HN 0.296 nan 8.180 nan 0.000 0.476 530 L N 1.170 122.395 121.223 0.004 0.000 2.043 530 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 530 L C 2.041 178.658 176.870 -0.422 0.000 1.075 530 L CA 2.390 57.143 54.840 -0.145 0.000 0.752 530 L CB -1.814 40.193 42.059 -0.086 0.000 0.891 530 L HN -0.019 nan 8.230 nan 0.000 0.432 531 D N -1.673 118.605 120.400 -0.203 0.000 2.178 531 D HA -0.216 4.423 4.640 -0.002 0.000 0.202 531 D C 2.254 178.428 176.300 -0.210 0.000 0.974 531 D CA 0.690 54.619 54.000 -0.118 0.000 0.841 531 D CB 0.041 40.820 40.800 -0.036 0.000 0.953 531 D HN 0.136 nan 8.370 nan 0.000 0.478 532 M N -0.634 118.790 119.600 -0.294 0.000 2.132 532 M HA -0.194 4.285 4.480 -0.002 0.000 0.263 532 M C 1.331 177.297 176.300 -0.556 0.000 1.065 532 M CA 1.426 56.494 55.300 -0.387 0.000 1.122 532 M CB -0.554 31.771 32.600 -0.458 0.000 1.365 532 M HN 0.172 nan 8.290 nan 0.000 0.411 533 Y N 0.285 120.132 120.300 -0.755 0.000 2.145 533 Y HA -0.279 4.270 4.550 -0.002 0.000 0.286 533 Y C 2.323 177.403 175.900 -1.367 0.000 1.145 533 Y CA 2.428 59.862 58.100 -1.109 0.000 1.148 533 Y CB -0.867 36.917 38.460 -1.127 0.000 0.981 533 Y HN 0.486 nan 8.280 nan 0.000 0.507 534 H N -1.015 117.710 119.070 -0.576 0.000 2.422 534 H HA -0.126 4.429 4.556 -0.002 0.000 0.298 534 H C 2.248 177.451 175.328 -0.208 0.000 1.098 534 H CA 1.070 56.929 56.048 -0.315 0.000 1.315 534 H CB -0.030 29.699 29.762 -0.055 0.000 1.382 534 H HN 0.234 nan 8.280 nan 0.000 0.523 535 R N 0.268 120.695 120.500 -0.123 0.000 2.075 535 R HA -0.106 4.233 4.340 -0.002 0.000 0.232 535 R C 2.560 178.815 176.300 -0.076 0.000 1.126 535 R CA 1.363 57.415 56.100 -0.080 0.000 0.963 535 R CB -0.474 29.766 30.300 -0.100 0.000 0.858 535 R HN 0.279 nan 8.270 nan 0.000 0.435 536 V N 0.517 120.329 119.914 -0.170 0.000 2.453 536 V HA -0.167 3.952 4.120 -0.002 0.000 0.247 536 V C 1.873 178.042 176.094 0.124 0.000 1.048 536 V CA 1.427 63.685 62.300 -0.069 0.000 1.049 536 V CB -0.498 31.249 31.823 -0.127 0.000 0.672 536 V HN 0.254 nan 8.190 nan 0.000 0.457 537 F N 0.820 120.784 119.950 0.023 0.000 2.065 537 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 537 F C 2.336 178.172 175.800 0.060 0.000 1.112 537 F CA 1.512 59.551 58.000 0.064 0.000 1.212 537 F CB -0.477 38.597 39.000 0.123 0.000 0.975 537 F HN 0.248 nan 8.300 nan 0.000 0.476 538 D N -0.144 120.395 120.400 0.231 0.000 2.378 538 D HA -0.085 4.554 4.640 -0.002 0.000 0.222 538 D C 1.866 178.209 176.300 0.072 0.000 0.980 538 D CA 0.726 54.787 54.000 0.101 0.000 0.907 538 D CB -0.334 40.492 40.800 0.043 0.000 0.899 538 D HN 0.325 nan 8.370 nan 0.000 0.527 539 R N -0.186 120.365 120.500 0.086 0.000 2.290 539 R HA 0.148 4.487 4.340 -0.002 0.000 0.197 539 R C 0.005 176.350 176.300 0.073 0.000 0.913 539 R CA 0.088 56.224 56.100 0.060 0.000 1.040 539 R CB 1.119 31.443 30.300 0.039 0.000 0.992 539 R HN -0.024 nan 8.270 nan 0.000 0.500 540 V N 1.893 121.871 119.914 0.106 0.000 2.347 540 V HA 0.029 4.148 4.120 -0.002 0.000 0.280 540 V C 1.238 177.390 176.094 0.096 0.000 1.021 540 V CA -0.147 62.214 62.300 0.102 0.000 0.847 540 V CB 1.617 33.514 31.823 0.123 0.000 0.990 540 V HN 0.255 nan 8.190 nan 0.000 0.444 541 S N 4.288 120.037 115.700 0.081 0.000 2.399 541 S HA -0.136 4.333 4.470 -0.002 0.000 0.231 541 S C 1.861 176.513 174.600 0.087 0.000 1.022 541 S CA 1.049 59.296 58.200 0.079 0.000 0.983 541 S CB -0.227 63.016 63.200 0.071 0.000 0.803 541 S HN 0.919 nan 8.310 nan 0.000 0.480 542 A N 1.116 123.984 122.820 0.081 0.000 2.168 542 A HA 0.338 4.657 4.320 -0.002 0.000 0.215 542 A C 0.934 178.541 177.584 0.038 0.000 1.152 542 A CA 0.291 52.370 52.037 0.069 0.000 0.716 542 A CB -0.543 18.497 19.000 0.066 0.000 0.794 542 A HN 0.394 nan 8.150 nan 0.000 0.465 543 V N 1.294 121.231 119.914 0.039 0.000 2.427 543 V HA 0.190 4.309 4.120 -0.002 0.000 0.268 543 V C 1.081 177.204 176.094 0.049 0.000 1.046 543 V CA 0.556 62.835 62.300 -0.035 0.000 0.970 543 V CB 1.108 32.888 31.823 -0.071 0.000 1.001 543 V HN 0.474 nan 8.190 nan 0.000 0.476 544 V N 1.946 121.799 119.914 -0.103 0.000 3.253 544 V HA 0.813 4.932 4.120 -0.002 0.000 0.320 544 V C 0.485 176.214 176.094 -0.608 0.000 1.442 544 V CA 0.483 62.731 62.300 -0.088 0.000 1.097 544 V CB 0.199 32.072 31.823 0.083 0.000 1.008 544 V HN 0.924 nan 8.190 nan 0.000 0.463 545 G N 0.745 109.026 108.800 -0.866 0.000 2.579 545 G HA2 0.607 4.566 3.960 -0.002 0.000 0.292 545 G HA3 0.607 4.566 3.960 -0.002 0.000 0.292 545 G C -1.693 172.786 174.900 -0.702 0.000 1.484 545 G CA -0.136 44.406 45.100 -0.930 0.000 0.813 545 G HN 0.629 nan 8.290 nan 0.000 0.515 546 E N 0.230 120.165 120.200 -0.441 0.000 2.317 546 E HA 0.447 4.796 4.350 -0.002 0.000 0.270 546 E C -1.367 175.328 176.600 0.158 0.000 0.899 546 E CA -0.796 55.538 56.400 -0.109 0.000 0.814 546 E CB 1.918 31.738 29.700 0.201 0.000 1.296 546 E HN 0.388 nan 8.360 nan 0.000 0.404 547 Q N 2.460 122.407 119.800 0.245 0.000 2.339 547 Q HA 0.317 4.656 4.340 -0.002 0.000 0.268 547 Q C -0.494 175.706 176.000 0.335 0.000 1.027 547 Q CA -0.965 54.957 55.803 0.198 0.000 0.759 547 Q CB 2.668 31.442 28.738 0.060 0.000 1.244 547 Q HN 0.456 nan 8.270 nan 0.000 0.464 548 V N 2.831 122.833 119.914 0.147 0.000 2.599 548 V HA -0.051 4.068 4.120 -0.002 0.000 0.300 548 V C 0.093 176.316 176.094 0.215 0.000 1.034 548 V CA -0.042 62.160 62.300 -0.163 0.000 1.115 548 V CB 0.224 31.983 31.823 -0.106 0.000 0.934 548 V HN 0.755 nan 8.190 nan 0.000 0.485 549 W N 6.813 128.111 121.300 -0.002 0.000 2.446 549 W HA 0.119 4.778 4.660 -0.002 0.000 0.316 549 W C 0.413 177.013 176.519 0.134 0.000 1.376 549 W CA -0.536 56.856 57.345 0.079 0.000 1.300 549 W CB 0.145 29.607 29.460 0.004 0.000 1.351 549 W HN 0.778 nan 8.180 nan 0.000 0.530 550 N N 5.083 123.458 118.700 -0.542 0.000 3.107 550 N HA -0.311 4.428 4.740 -0.002 0.000 0.284 550 N C 0.069 175.553 175.510 -0.044 0.000 1.807 550 N CA 1.014 53.779 53.050 -0.475 0.000 1.776 550 N CB -0.790 37.279 38.487 -0.697 0.000 0.810 550 N HN 0.654 nan 8.380 nan 0.000 0.519 551 F N 2.233 122.050 119.950 -0.221 0.000 2.126 551 F HA 0.022 4.548 4.527 -0.001 0.000 0.299 551 F C 1.149 176.849 175.800 -0.168 0.000 1.096 551 F CA 1.995 59.704 58.000 -0.485 0.000 1.255 551 F CB 0.184 38.781 39.000 -0.671 0.000 0.997 551 F HN 0.598 nan 8.300 nan 0.000 0.479 552 A N -0.370 122.395 122.820 -0.092 0.000 2.572 552 A HA 0.431 4.750 4.320 -0.002 0.000 0.295 552 A C -1.371 176.241 177.584 0.046 0.000 1.072 552 A CA -0.859 51.120 52.037 -0.098 0.000 0.691 552 A CB 0.429 19.384 19.000 -0.074 0.000 1.291 552 A HN 0.060 nan 8.150 nan 0.000 0.404 553 D N 1.442 121.828 120.400 -0.023 0.000 2.493 553 D HA 0.437 5.076 4.640 -0.002 0.000 0.240 553 D C -0.244 176.084 176.300 0.045 0.000 1.142 553 D CA 1.247 55.206 54.000 -0.067 0.000 0.872 553 D CB 0.006 40.751 40.800 -0.092 0.000 1.173 553 D HN 0.400 nan 8.370 nan 0.000 0.467 554 F N -0.520 119.427 119.950 -0.006 0.000 2.631 554 F HA 0.771 5.297 4.527 -0.001 0.000 0.328 554 F C -0.094 175.757 175.800 0.085 0.000 1.067 554 F CA -1.711 56.302 58.000 0.023 0.000 0.969 554 F CB 0.666 39.650 39.000 -0.027 0.000 1.332 554 F HN 0.254 nan 8.300 nan 0.000 0.490 555 A N 0.945 123.956 122.820 0.318 0.000 2.407 555 A HA 0.639 4.958 4.320 -0.002 0.000 0.248 555 A C 0.045 177.871 177.584 0.402 0.000 1.082 555 A CA 0.355 52.538 52.037 0.242 0.000 0.785 555 A CB -0.133 19.001 19.000 0.223 0.000 1.020 555 A HN 1.039 nan 8.150 nan 0.000 0.489 556 T N -0.948 113.778 114.554 0.287 0.000 2.888 556 T HA 0.688 5.037 4.350 -0.002 0.000 0.288 556 T C 0.201 175.127 174.700 0.377 0.000 1.063 556 T CA -0.111 62.219 62.100 0.383 0.000 1.010 556 T CB 0.792 69.820 68.868 0.268 0.000 1.214 556 T HN 1.050 nan 8.240 nan 0.000 0.533 557 S N 1.244 117.130 115.700 0.310 0.000 2.589 557 S HA 0.246 4.715 4.470 -0.002 0.000 0.265 557 S C 0.040 174.707 174.600 0.111 0.000 1.342 557 S CA -1.026 57.279 58.200 0.174 0.000 1.005 557 S CB -0.105 62.979 63.200 -0.193 0.000 0.909 557 S HN 0.796 nan 8.310 nan 0.000 0.555 558 Q N 0.656 120.494 119.800 0.063 0.000 2.311 558 Q HA 0.597 4.936 4.340 -0.002 0.000 0.272 558 Q C 0.344 176.359 176.000 0.026 0.000 1.012 558 Q CA -0.031 55.805 55.803 0.055 0.000 0.891 558 Q CB 0.129 28.895 28.738 0.045 0.000 1.201 558 Q HN 1.004 nan 8.270 nan 0.000 0.391 559 G N 0.450 109.284 108.800 0.056 0.000 2.495 559 G HA2 0.328 4.287 3.960 -0.002 0.000 0.294 559 G HA3 0.328 4.287 3.960 -0.002 0.000 0.294 559 G C -0.392 174.557 174.900 0.082 0.000 1.397 559 G CA -0.626 44.512 45.100 0.062 0.000 0.790 559 G HN 0.574 nan 8.290 nan 0.000 0.486 560 I N -0.707 119.915 120.570 0.088 0.000 2.429 560 I HA 0.361 4.530 4.170 -0.002 0.000 0.247 560 I C 0.986 177.192 176.117 0.147 0.000 1.099 560 I CA 0.130 61.485 61.300 0.092 0.000 1.422 560 I CB 0.098 38.140 38.000 0.071 0.000 1.112 560 I HN 0.264 nan 8.210 nan 0.000 0.430 561 L N 3.768 125.109 121.223 0.197 0.000 2.437 561 L HA 0.231 4.570 4.340 -0.002 0.000 0.243 561 L C -0.514 176.550 176.870 0.325 0.000 1.346 561 L CA 0.009 55.034 54.840 0.309 0.000 1.233 561 L CB -0.617 41.647 42.059 0.340 0.000 1.436 561 L HN 0.250 nan 8.230 nan 0.000 0.416 562 R N 2.236 122.904 120.500 0.280 0.000 2.572 562 R HA 0.283 4.622 4.340 -0.002 0.000 0.273 562 R C -1.855 174.564 176.300 0.199 0.000 1.168 562 R CA -0.411 55.830 56.100 0.234 0.000 1.021 562 R CB 1.697 32.098 30.300 0.169 0.000 1.249 562 R HN 0.047 nan 8.270 nan 0.000 0.423 563 V N 0.901 120.943 119.914 0.213 0.000 2.289 563 V HA 0.616 4.735 4.120 -0.002 0.000 0.272 563 V C 0.708 176.860 176.094 0.096 0.000 1.026 563 V CA -0.089 62.307 62.300 0.160 0.000 0.807 563 V CB 1.047 33.019 31.823 0.249 0.000 1.044 563 V HN 0.913 nan 8.190 nan 0.000 0.443 564 G N 2.668 111.502 108.800 0.057 0.000 2.367 564 G HA2 0.176 4.135 3.960 -0.002 0.000 0.295 564 G HA3 0.176 4.135 3.960 -0.002 0.000 0.295 564 G C 1.251 176.159 174.900 0.013 0.000 1.019 564 G CA 0.536 45.652 45.100 0.027 0.000 1.224 564 G HN 2.631 nan 8.290 nan 0.000 0.510 565 G N -0.391 108.423 108.800 0.023 0.000 2.196 565 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.268 565 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.268 565 G C 0.577 175.421 174.900 -0.092 0.000 0.975 565 G CA 0.824 45.926 45.100 0.002 0.000 0.648 565 G HN 2.301 nan 8.290 nan 0.000 0.538 566 N N -2.060 116.620 118.700 -0.033 0.000 5.131 566 N HA -0.113 4.626 4.740 -0.002 0.000 0.362 566 N C -0.268 175.155 175.510 -0.145 0.000 1.524 566 N CA 1.163 54.185 53.050 -0.047 0.000 2.717 566 N CB -0.169 38.282 38.487 -0.061 0.000 0.499 566 N HN 0.311 nan 8.380 nan 0.000 0.748 567 K N 2.046 122.405 120.400 -0.068 0.000 3.163 567 K HA 0.235 4.554 4.320 -0.002 0.000 0.186 567 K C 0.221 176.746 176.600 -0.124 0.000 1.111 567 K CA -0.188 56.049 56.287 -0.085 0.000 0.918 567 K CB 0.322 32.830 32.500 0.014 0.000 1.059 567 K HN 0.450 nan 8.250 nan 0.000 0.558 568 K N -0.128 120.173 120.400 -0.165 0.000 2.393 568 K HA 0.078 4.397 4.320 -0.002 0.000 0.193 568 K C 1.033 177.563 176.600 -0.118 0.000 1.026 568 K CA -0.027 56.206 56.287 -0.090 0.000 1.064 568 K CB 0.627 33.070 32.500 -0.095 0.000 0.833 568 K HN 0.239 nan 8.250 nan 0.000 0.521 569 G N 1.311 110.033 108.800 -0.130 0.000 2.527 569 G HA2 0.112 4.071 3.960 -0.002 0.000 0.248 569 G HA3 0.112 4.071 3.960 -0.002 0.000 0.248 569 G C 0.848 175.656 174.900 -0.152 0.000 1.231 569 G CA -0.615 44.409 45.100 -0.127 0.000 0.838 569 G HN -0.081 nan 8.290 nan 0.000 0.570 570 I N 0.131 120.595 120.570 -0.177 0.000 2.353 570 I HA 0.085 4.254 4.170 -0.002 0.000 0.248 570 I C 0.646 176.430 176.117 -0.554 0.000 1.119 570 I CA 0.839 61.955 61.300 -0.307 0.000 1.417 570 I CB -0.808 37.055 38.000 -0.229 0.000 1.078 570 I HN 0.216 nan 8.210 nan 0.000 0.421 571 F N 0.506 120.208 119.950 -0.413 0.000 2.497 571 F HA 0.307 4.833 4.527 -0.002 0.000 0.331 571 F C 1.282 176.909 175.800 -0.287 0.000 1.060 571 F CA -0.903 56.857 58.000 -0.399 0.000 0.989 571 F CB 0.846 39.460 39.000 -0.643 0.000 1.245 571 F HN -0.179 nan 8.300 nan 0.000 0.486 572 T N -1.996 112.553 114.554 -0.009 0.000 2.732 572 T HA 0.239 4.588 4.350 -0.002 0.000 0.287 572 T C 1.213 175.888 174.700 -0.042 0.000 0.993 572 T CA -0.607 61.471 62.100 -0.037 0.000 0.966 572 T CB 0.801 69.652 68.868 -0.028 0.000 1.047 572 T HN 0.662 nan 8.240 nan 0.000 0.527 573 R N 0.434 120.909 120.500 -0.041 0.000 2.148 573 R HA -0.079 4.260 4.340 -0.002 0.000 0.227 573 R C 0.937 177.197 176.300 -0.065 0.000 1.103 573 R CA 1.491 57.568 56.100 -0.039 0.000 0.983 573 R CB -0.348 29.936 30.300 -0.027 0.000 0.874 573 R HN 0.837 nan 8.270 nan 0.000 0.451 574 D N -0.733 119.626 120.400 -0.068 0.000 2.370 574 D HA 0.003 4.642 4.640 -0.002 0.000 0.230 574 D C -0.111 176.125 176.300 -0.106 0.000 1.143 574 D CA -0.196 53.747 54.000 -0.095 0.000 0.834 574 D CB 0.170 40.922 40.800 -0.080 0.000 0.944 574 D HN -0.080 nan 8.370 nan 0.000 0.504 575 R N -0.900 119.546 120.500 -0.089 0.000 3.951 575 R HA -0.176 4.163 4.340 -0.002 0.000 0.352 575 R C -0.580 175.744 176.300 0.041 0.000 1.178 575 R CA 0.622 56.663 56.100 -0.098 0.000 0.949 575 R CB -2.546 27.660 30.300 -0.157 0.000 1.452 575 R HN 0.360 nan 8.270 nan 0.000 0.540 576 K N 0.950 121.387 120.400 0.061 0.000 2.185 576 K HA 0.335 4.654 4.320 -0.002 0.000 0.271 576 K C -2.275 174.404 176.600 0.131 0.000 1.013 576 K CA -1.682 54.663 56.287 0.096 0.000 0.943 576 K CB 0.798 33.316 32.500 0.032 0.000 0.998 576 K HN -0.130 nan 8.250 nan 0.000 0.468 577 P HA 0.194 nan 4.420 nan 0.000 0.290 577 P C -1.169 176.028 177.300 -0.172 0.000 1.276 577 P CA -0.568 62.377 63.100 -0.258 0.000 0.808 577 P CB 0.994 32.492 31.700 -0.336 0.000 0.966 578 K N 0.896 121.131 120.400 -0.276 0.000 2.109 578 K HA 0.311 4.630 4.320 -0.002 0.000 0.243 578 K C 1.515 178.089 176.600 -0.043 0.000 1.006 578 K CA -0.553 55.661 56.287 -0.122 0.000 0.917 578 K CB 0.247 32.653 32.500 -0.157 0.000 1.081 578 K HN 0.241 nan 8.250 nan 0.000 0.468 579 S N 0.878 116.625 115.700 0.079 0.000 2.392 579 S HA -0.263 4.206 4.470 -0.002 0.000 0.232 579 S C 1.935 176.616 174.600 0.134 0.000 1.041 579 S CA 1.737 60.063 58.200 0.210 0.000 1.026 579 S CB -0.400 62.889 63.200 0.148 0.000 0.845 579 S HN 0.736 nan 8.310 nan 0.000 0.465 580 A N 1.330 124.134 122.820 -0.027 0.000 2.070 580 A HA 0.130 4.449 4.320 -0.002 0.000 0.220 580 A C 2.317 179.803 177.584 -0.165 0.000 1.159 580 A CA 1.543 53.533 52.037 -0.078 0.000 0.656 580 A CB -0.920 18.017 19.000 -0.105 0.000 0.800 580 A HN 0.531 nan 8.150 nan 0.000 0.453 581 A N -0.701 121.933 122.820 -0.309 0.000 1.908 581 A HA -0.047 4.272 4.320 -0.002 0.000 0.218 581 A C 1.851 179.209 177.584 -0.378 0.000 1.181 581 A CA 1.620 53.371 52.037 -0.477 0.000 0.627 581 A CB -0.737 17.744 19.000 -0.865 0.000 0.818 581 A HN 0.514 nan 8.150 nan 0.000 0.445 582 F N -0.670 119.292 119.950 0.021 0.000 2.367 582 F HA 0.050 4.576 4.527 -0.002 0.000 0.298 582 F C 1.978 177.722 175.800 -0.092 0.000 1.094 582 F CA 0.860 58.879 58.000 0.032 0.000 1.409 582 F CB -0.468 38.595 39.000 0.105 0.000 1.064 582 F HN 0.249 nan 8.300 nan 0.000 0.528 583 L N -0.097 121.146 121.223 0.033 0.000 2.027 583 L HA -0.180 4.159 4.340 -0.002 0.000 0.206 583 L C 2.110 178.842 176.870 -0.230 0.000 1.074 583 L CA 1.488 56.294 54.840 -0.058 0.000 0.745 583 L CB -0.365 41.674 42.059 -0.034 0.000 0.898 583 L HN 0.118 nan 8.230 nan 0.000 0.433 584 L N -0.522 120.474 121.223 -0.377 0.000 2.017 584 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 584 L C 2.775 179.241 176.870 -0.673 0.000 1.073 584 L CA 1.208 55.566 54.840 -0.803 0.000 0.745 584 L CB -0.864 40.605 42.059 -0.983 0.000 0.894 584 L HN 0.446 nan 8.230 nan 0.000 0.432 585 Q N 0.905 120.433 119.800 -0.453 0.000 2.152 585 Q HA -0.281 4.058 4.340 -0.002 0.000 0.206 585 Q C 2.122 177.965 176.000 -0.262 0.000 0.985 585 Q CA 1.881 57.417 55.803 -0.446 0.000 0.863 585 Q CB -0.006 28.286 28.738 -0.743 0.000 0.904 585 Q HN 0.438 nan 8.270 nan 0.000 0.422 586 K N -0.122 120.157 120.400 -0.202 0.000 2.031 586 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 586 K C 2.338 178.861 176.600 -0.128 0.000 1.049 586 K CA 1.127 57.343 56.287 -0.117 0.000 0.939 586 K CB -0.124 32.333 32.500 -0.070 0.000 0.717 586 K HN 0.096 nan 8.250 nan 0.000 0.438 587 R N -0.275 120.088 120.500 -0.229 0.000 2.073 587 R HA -0.160 4.179 4.340 -0.002 0.000 0.234 587 R C 1.738 178.002 176.300 -0.060 0.000 1.134 587 R CA 1.771 57.735 56.100 -0.225 0.000 0.952 587 R CB -0.285 29.745 30.300 -0.451 0.000 0.850 587 R HN 0.265 nan 8.270 nan 0.000 0.433 588 W N 0.841 122.065 121.300 -0.127 0.000 2.436 588 W HA 0.014 4.673 4.660 -0.001 0.000 0.284 588 W C 2.302 178.778 176.519 -0.072 0.000 1.225 588 W CA 1.556 58.839 57.345 -0.104 0.000 1.271 588 W CB -0.923 28.478 29.460 -0.099 0.000 1.114 588 W HN 0.346 nan 8.180 nan 0.000 0.559 589 T N -3.838 110.790 114.554 0.123 0.000 3.035 589 T HA 0.143 4.492 4.350 -0.002 0.000 0.259 589 T C 1.958 176.688 174.700 0.050 0.000 1.078 589 T CA 1.129 63.273 62.100 0.074 0.000 1.132 589 T CB -0.546 68.327 68.868 0.009 0.000 0.900 589 T HN 0.048 nan 8.240 nan 0.000 0.480 590 G N 0.736 109.550 108.800 0.025 0.000 2.744 590 G HA2 0.211 4.170 3.960 -0.002 0.000 0.211 590 G HA3 0.211 4.170 3.960 -0.002 0.000 0.211 590 G C 0.460 175.367 174.900 0.012 0.000 1.143 590 G CA -0.282 44.824 45.100 0.011 0.000 0.788 590 G HN 0.521 nan 8.290 nan 0.000 0.534 591 M N 1.186 120.802 119.600 0.026 0.000 2.233 591 M HA 0.226 4.705 4.480 -0.002 0.000 0.355 591 M C -0.373 175.937 176.300 0.016 0.000 1.191 591 M CA -0.481 54.819 55.300 -0.000 0.000 1.101 591 M CB 0.812 33.415 32.600 0.006 0.000 1.592 591 M HN 0.003 nan 8.290 nan 0.000 0.461 592 N N 3.416 122.113 118.700 -0.005 0.000 2.440 592 N HA -0.009 4.730 4.740 -0.002 0.000 0.265 592 N C -0.937 174.594 175.510 0.036 0.000 1.239 592 N CA -0.091 52.977 53.050 0.029 0.000 0.909 592 N CB 0.346 38.837 38.487 0.008 0.000 1.066 592 N HN 0.451 nan 8.380 nan 0.000 0.474 593 F N 2.803 122.738 119.950 -0.025 0.000 2.549 593 F HA -0.011 4.515 4.527 -0.002 0.000 0.400 593 F C 1.582 177.353 175.800 -0.048 0.000 1.011 593 F CA 1.003 58.987 58.000 -0.027 0.000 1.148 593 F CB -0.129 38.870 39.000 -0.002 0.000 0.993 593 F HN 0.724 nan 8.300 nan 0.000 0.540 594 G N 3.740 112.046 108.800 -0.823 0.000 2.168 594 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.263 594 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.263 594 G C 0.116 174.771 174.900 -0.408 0.000 0.977 594 G CA 0.316 44.931 45.100 -0.810 0.000 0.659 594 G HN 0.752 nan 8.290 nan 0.000 0.533 595 E N 0.313 120.363 120.200 -0.250 0.000 2.175 595 E HA 0.440 4.789 4.350 -0.002 0.000 0.278 595 E C 0.336 176.769 176.600 -0.279 0.000 0.969 595 E CA -0.855 55.446 56.400 -0.165 0.000 0.796 595 E CB 0.616 30.264 29.700 -0.087 0.000 1.104 595 E HN 0.256 nan 8.360 nan 0.000 0.395 596 K N 5.063 125.285 120.400 -0.297 0.000 2.368 596 K HA 0.195 4.514 4.320 -0.002 0.000 0.282 596 K C -2.323 174.039 176.600 -0.397 0.000 1.035 596 K CA -1.437 54.472 56.287 -0.630 0.000 0.973 596 K CB 0.491 32.800 32.500 -0.319 0.000 0.957 596 K HN 0.224 nan 8.250 nan 0.000 0.474 597 P HA -0.013 nan 4.420 nan 0.000 0.268 597 P C -1.112 176.101 177.300 -0.145 0.000 1.204 597 P CA -0.205 62.762 63.100 -0.222 0.000 0.768 597 P CB 0.639 32.224 31.700 -0.191 0.000 0.842 598 Q N 1.146 120.894 119.800 -0.087 0.000 2.700 598 Q HA 0.038 4.377 4.340 -0.002 0.000 0.232 598 Q C 0.089 176.068 176.000 -0.035 0.000 1.110 598 Q CA -0.014 55.760 55.803 -0.048 0.000 1.026 598 Q CB -0.376 28.344 28.738 -0.030 0.000 1.311 598 Q HN 0.330 nan 8.270 nan 0.000 0.583 599 Q N 0.425 120.216 119.800 -0.014 0.000 2.436 599 Q HA 0.141 4.480 4.340 -0.002 0.000 0.326 599 Q C 0.101 176.095 176.000 -0.010 0.000 1.079 599 Q CA 1.114 56.916 55.803 -0.003 0.000 1.049 599 Q CB -0.001 28.739 28.738 0.004 0.000 1.047 599 Q HN 0.737 nan 8.270 nan 0.000 0.386 600 G N 3.612 112.407 108.800 -0.008 0.000 2.862 600 G HA2 0.067 4.026 3.960 -0.002 0.000 0.303 600 G HA3 0.067 4.026 3.960 -0.002 0.000 0.303 600 G C 0.272 175.163 174.900 -0.016 0.000 0.335 600 G CA 0.367 45.459 45.100 -0.013 0.000 1.186 600 G HN 0.692 nan 8.290 nan 0.000 0.190 601 G N 0.000 108.786 108.800 -0.023 0.000 5.446 601 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 601 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 601 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 601 G HN 0.000 nan 8.290 nan 0.000 0.925