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 1e05_1_L DATA FIRST_RESID 3 DATA SEQUENCE SPVDIcTAKP RDIPMNPMcI YRSPEKXXXX XXXXXXXXXE ATNRRVWELS DATA SEQUENCE KANSRFATTF YQHLADSKND NDNIFLSPLS ISTAFAMTKL GAcNDTLQQL DATA SEQUENCE MEVFKFDTIS EKTSDQIHFF FAKLNcRLYR KANKSSKLVS ANRLFGDKSL DATA SEQUENCE TFNETYQDIS ELVYGAKLQP LDFKENAEQS RAAINKWVSN KTEGRITDVI DATA SEQUENCE PSEAINELTV LVLVNTIYFK GLWKSKFSPE NTRKELFYKA DGEScSASMM DATA SEQUENCE YQEGKFRYRR VAEGTQVLEL PFKGDDITMV LILPKPEKSL AKVEKELTPE DATA SEQUENCE VLQEWLDELE EMMLVVHMPR FRIEDGFSLK EQLQDMGLVD LFSPEKSKLP DATA SEQUENCE GIVAEGRDDL YVSDAFHKAF LEVNEEGSEA AASTAVVIAG RSLNPNRVTF DATA SEQUENCE KANRPFLVFI REVPLNTIIF MGRVANPcVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.600 174.600 0.000 0.000 1.055 3 S CA 0.000 58.201 58.200 0.001 0.000 1.107 3 S CB 0.000 63.202 63.200 0.003 0.000 0.593 4 P HA 0.332 nan 4.420 nan 0.000 0.213 4 P C -0.206 177.093 177.300 -0.002 0.000 1.170 4 P CA 0.701 63.798 63.100 -0.004 0.000 0.889 4 P CB -0.017 31.677 31.700 -0.009 0.000 0.782 5 V N 0.883 120.796 119.914 -0.002 0.000 2.950 5 V HA 0.226 4.348 4.120 0.004 0.000 0.295 5 V C -2.016 174.079 176.094 0.002 0.000 1.297 5 V CA -0.862 61.440 62.300 0.003 0.000 0.962 5 V CB 2.530 34.355 31.823 0.003 0.000 1.081 5 V HN 0.401 nan 8.190 nan 0.000 0.432 6 D N 5.352 125.757 120.400 0.009 0.000 2.453 6 D HA 0.211 4.853 4.640 0.004 0.000 0.238 6 D C 0.907 177.212 176.300 0.009 0.000 1.088 6 D CA -0.465 53.539 54.000 0.006 0.000 0.854 6 D CB 1.892 42.697 40.800 0.008 0.000 1.076 6 D HN 0.504 nan 8.370 nan 0.000 0.533 7 I N 1.955 122.521 120.570 -0.007 0.000 2.335 7 I HA -0.304 3.868 4.170 0.004 0.000 0.251 7 I C 1.750 177.837 176.117 -0.050 0.000 1.129 7 I CA 1.140 62.431 61.300 -0.014 0.000 1.402 7 I CB 0.165 38.130 38.000 -0.057 0.000 1.069 7 I HN 0.489 nan 8.210 nan 0.000 0.424 8 c N 0.474 119.044 118.600 -0.050 0.000 2.353 8 c HA -0.269 4.303 4.570 0.004 0.000 0.272 8 c C 2.679 176.767 174.090 -0.002 0.000 1.165 8 c CA 1.919 58.226 56.329 -0.036 0.000 1.786 8 c CB -1.907 40.597 42.510 -0.009 0.000 2.071 8 c HN 0.578 nan 8.230 nan 0.000 0.451 9 T N 0.325 114.892 114.554 0.022 0.000 3.009 9 T HA 0.277 4.629 4.350 0.004 0.000 0.258 9 T C 1.088 175.833 174.700 0.074 0.000 1.063 9 T CA 0.713 62.838 62.100 0.042 0.000 1.139 9 T CB -0.340 68.548 68.868 0.034 0.000 0.890 9 T HN 0.697 nan 8.240 nan 0.000 0.471 10 A N 2.103 124.977 122.820 0.089 0.000 2.583 10 A HA 0.281 4.604 4.320 0.004 0.000 0.231 10 A C 0.422 178.146 177.584 0.234 0.000 1.065 10 A CA 0.100 52.220 52.037 0.139 0.000 0.760 10 A CB -0.037 19.059 19.000 0.159 0.000 1.001 10 A HN 0.477 nan 8.150 nan 0.000 0.509 11 K N 1.858 122.357 120.400 0.164 0.000 2.156 11 K HA 0.537 4.859 4.320 0.004 0.000 0.250 11 K C -2.148 174.406 176.600 -0.077 0.000 0.955 11 K CA -1.633 54.730 56.287 0.128 0.000 0.855 11 K CB 1.388 33.920 32.500 0.053 0.000 1.101 11 K HN 0.263 nan 8.250 nan 0.000 0.434 12 P HA -0.187 nan 4.420 nan 0.000 0.217 12 P C 0.000 176.987 177.300 -0.522 0.000 1.151 12 P CA 1.021 63.555 63.100 -0.943 0.000 0.849 12 P CB 0.150 31.468 31.700 -0.637 0.000 0.787 13 R N -1.116 119.230 120.500 -0.257 0.000 3.298 13 R HA 0.365 4.707 4.340 0.004 0.000 0.249 13 R C 1.286 177.521 176.300 -0.109 0.000 1.563 13 R CA 0.863 56.869 56.100 -0.157 0.000 1.378 13 R CB -2.074 28.169 30.300 -0.094 0.000 1.250 13 R HN 0.509 nan 8.270 nan 0.000 0.580 14 D N 0.094 120.425 120.400 -0.115 0.000 3.203 14 D HA 0.353 4.995 4.640 0.004 0.000 0.249 14 D C 0.741 177.012 176.300 -0.048 0.000 1.522 14 D CA -0.350 53.619 54.000 -0.052 0.000 1.248 14 D CB -0.008 nan 40.800 nan 0.000 1.126 14 D HN 0.313 nan 8.370 nan 0.000 0.326 15 I N 2.344 122.891 120.570 -0.039 0.000 2.618 15 I HA 0.204 4.376 4.170 0.004 0.000 0.284 15 I C -1.685 174.393 176.117 -0.065 0.000 1.146 15 I CA -1.004 60.281 61.300 -0.024 0.000 1.425 15 I CB 1.591 39.615 38.000 0.040 0.000 1.383 15 I HN 0.244 nan 8.210 nan 0.000 0.562 16 P HA 0.083 nan 4.420 nan 0.000 0.214 16 P C -0.189 177.083 177.300 -0.047 0.000 1.807 16 P CA -0.447 62.623 63.100 -0.051 0.000 0.921 16 P CB -0.057 31.620 31.700 -0.037 0.000 1.835 17 M N 0.548 120.115 119.600 -0.054 0.000 2.922 17 M HA 0.117 4.599 4.480 0.004 0.000 0.294 17 M C -1.213 175.060 176.300 -0.044 0.000 1.556 17 M CA 0.856 56.127 55.300 -0.048 0.000 1.568 17 M CB -1.121 31.462 32.600 -0.029 0.000 1.462 17 M HN -0.103 nan 8.290 nan 0.000 0.489 18 N N 5.453 124.132 118.700 -0.036 0.000 2.690 18 N HA 0.419 5.161 4.740 0.004 0.000 0.255 18 N C -2.626 172.878 175.510 -0.010 0.000 1.195 18 N CA -1.280 51.758 53.050 -0.019 0.000 0.790 18 N CB 1.132 39.609 38.487 -0.017 0.000 1.216 18 N HN 0.478 nan 8.380 nan 0.000 0.528 19 P HA 0.112 nan 4.420 nan 0.000 0.286 19 P C 0.862 178.177 177.300 0.024 0.000 1.293 19 P CA -0.526 62.578 63.100 0.007 0.000 0.770 19 P CB 0.937 32.633 31.700 -0.007 0.000 1.206 20 M N -0.514 119.104 119.600 0.030 0.000 2.200 20 M HA -0.091 4.391 4.480 0.004 0.000 0.261 20 M C 0.692 177.012 176.300 0.034 0.000 1.074 20 M CA 1.839 57.155 55.300 0.025 0.000 1.098 20 M CB -1.093 31.515 32.600 0.013 0.000 1.268 20 M HN 0.306 nan 8.290 nan 0.000 0.432 21 c N 1.192 119.820 118.600 0.046 0.000 2.397 21 c HA 0.656 5.228 4.570 0.004 0.000 0.343 21 c C 0.253 174.399 174.090 0.093 0.000 1.188 21 c CA -1.279 55.089 56.329 0.064 0.000 1.992 21 c CB 1.303 43.852 42.510 0.066 0.000 2.358 21 c HN 0.323 nan 8.230 nan 0.000 0.518 22 I N 1.536 122.169 120.570 0.105 0.000 2.646 22 I HA 0.422 4.595 4.170 0.004 0.000 0.299 22 I C -0.715 175.516 176.117 0.190 0.000 1.036 22 I CA -0.566 60.813 61.300 0.132 0.000 1.074 22 I CB 1.286 39.338 38.000 0.087 0.000 1.258 22 I HN 0.730 nan 8.210 nan 0.000 0.430 23 Y N 4.833 125.178 120.300 0.074 0.000 2.446 23 Y HA 0.574 5.126 4.550 0.003 0.000 0.345 23 Y C -0.598 175.344 175.900 0.071 0.000 0.984 23 Y CA -0.913 57.230 58.100 0.071 0.000 1.058 23 Y CB 1.630 40.140 38.460 0.084 0.000 1.220 23 Y HN 0.494 nan 8.280 nan 0.000 0.455 24 R N 3.638 123.771 120.500 -0.612 0.000 2.265 24 R HA 0.408 4.750 4.340 0.004 0.000 0.328 24 R C -0.731 175.120 176.300 -0.749 0.000 0.969 24 R CA -0.676 55.147 56.100 -0.461 0.000 0.832 24 R CB 1.390 31.540 30.300 -0.251 0.000 1.139 24 R HN 0.681 nan 8.270 nan 0.000 0.457 25 S N 4.960 120.448 115.700 -0.354 0.000 2.498 25 S HA 0.120 4.592 4.470 0.004 0.000 0.281 25 S C -2.013 172.525 174.600 -0.104 0.000 1.265 25 S CA -0.975 57.139 58.200 -0.143 0.000 1.071 25 S CB 0.482 63.727 63.200 0.075 0.000 0.894 25 S HN 0.376 nan 8.310 nan 0.000 0.491 26 P HA -0.031 nan 4.420 nan 0.000 0.264 26 P C -0.288 177.008 177.300 -0.008 0.000 1.173 26 P CA 0.149 63.231 63.100 -0.030 0.000 0.761 26 P CB 0.280 31.991 31.700 0.019 0.000 0.794 27 E N 2.986 123.180 120.200 -0.010 0.000 2.292 27 E HA 0.046 4.398 4.350 0.004 0.000 0.265 27 E C 0.211 176.816 176.600 0.008 0.000 1.093 27 E CA 0.430 56.830 56.400 -0.001 0.000 0.922 27 E CB 0.292 29.991 29.700 -0.003 0.000 1.001 27 E HN 0.297 nan 8.360 nan 0.000 0.444 43 A N -0.087 122.764 122.820 0.051 0.000 1.898 43 A HA 0.042 4.364 4.320 0.004 0.000 0.216 43 A C 2.263 179.882 177.584 0.058 0.000 1.181 43 A CA 2.994 55.062 52.037 0.052 0.000 0.620 43 A CB -0.698 18.344 19.000 0.070 0.000 0.819 43 A HN 0.889 nan 8.150 nan 0.000 0.442 44 T N 1.006 115.641 114.554 0.134 0.000 2.708 44 T HA -0.135 4.217 4.350 0.004 0.000 0.266 44 T C 1.832 176.583 174.700 0.086 0.000 1.037 44 T CA 1.468 63.697 62.100 0.214 0.000 1.146 44 T CB -0.432 68.633 68.868 0.328 0.000 0.865 44 T HN 0.525 nan 8.240 nan 0.000 0.435 45 N N 1.312 120.055 118.700 0.071 0.000 2.104 45 N HA -0.120 4.622 4.740 0.004 0.000 0.190 45 N C 2.376 177.918 175.510 0.054 0.000 1.024 45 N CA 1.781 54.861 53.050 0.050 0.000 0.853 45 N CB -0.552 37.955 38.487 0.033 0.000 1.008 45 N HN 0.506 nan 8.380 nan 0.000 0.424 46 R N 1.290 121.816 120.500 0.044 0.000 2.115 46 R HA 0.085 4.427 4.340 0.004 0.000 0.230 46 R C 2.324 178.662 176.300 0.065 0.000 1.111 46 R CA 1.482 57.648 56.100 0.110 0.000 0.976 46 R CB -1.036 29.310 30.300 0.077 0.000 0.870 46 R HN 0.225 nan 8.270 nan 0.000 0.445 47 R N -0.322 120.079 120.500 -0.165 0.000 2.148 47 R HA 0.046 4.388 4.340 0.004 0.000 0.223 47 R C 2.272 178.317 176.300 -0.425 0.000 1.088 47 R CA 1.203 57.008 56.100 -0.491 0.000 0.985 47 R CB -0.155 29.405 30.300 -1.234 0.000 0.880 47 R HN 0.323 nan 8.270 nan 0.000 0.451 48 V N -0.936 118.865 119.914 -0.188 0.000 2.453 48 V HA -0.203 3.919 4.120 0.004 0.000 0.247 48 V C 1.673 177.775 176.094 0.013 0.000 1.048 48 V CA 1.423 63.693 62.300 -0.049 0.000 1.049 48 V CB -0.453 31.390 31.823 0.033 0.000 0.672 48 V HN 0.506 nan 8.190 nan 0.000 0.457 49 W N 1.460 122.696 121.300 -0.107 0.000 2.388 49 W HA -0.121 4.540 4.660 0.003 0.000 0.294 49 W C 2.207 178.680 176.519 -0.077 0.000 1.212 49 W CA 1.664 58.962 57.345 -0.077 0.000 1.271 49 W CB -0.069 29.354 29.460 -0.062 0.000 1.126 49 W HN 0.300 nan 8.180 nan 0.000 0.535 50 E N -0.013 120.016 120.200 -0.284 0.000 2.106 50 E HA -0.232 4.120 4.350 0.004 0.000 0.192 50 E C 2.057 178.489 176.600 -0.279 0.000 0.984 50 E CA 1.388 57.545 56.400 -0.405 0.000 0.806 50 E CB -0.570 28.982 29.700 -0.247 0.000 0.750 50 E HN 0.244 nan 8.360 nan 0.000 0.458 51 L N 1.078 122.180 121.223 -0.201 0.000 2.046 51 L HA -0.201 4.142 4.340 0.004 0.000 0.208 51 L C 2.375 179.156 176.870 -0.148 0.000 1.077 51 L CA 2.158 56.910 54.840 -0.147 0.000 0.747 51 L CB -0.673 41.269 42.059 -0.195 0.000 0.896 51 L HN 0.105 nan 8.230 nan 0.000 0.432 52 S N -0.274 115.325 115.700 -0.169 0.000 2.370 52 S HA -0.260 4.212 4.470 0.004 0.000 0.226 52 S C 2.284 176.800 174.600 -0.141 0.000 1.033 52 S CA 1.924 60.048 58.200 -0.126 0.000 1.011 52 S CB -0.918 62.239 63.200 -0.072 0.000 0.852 52 S HN 0.553 nan 8.310 nan 0.000 0.457 53 K N 1.584 121.822 120.400 -0.270 0.000 2.026 53 K HA 0.287 4.609 4.320 0.004 0.000 0.208 53 K C 2.616 179.144 176.600 -0.120 0.000 1.048 53 K CA 1.784 57.922 56.287 -0.248 0.000 0.929 53 K CB -1.786 30.460 32.500 -0.423 0.000 0.713 53 K HN 0.813 nan 8.250 nan 0.000 0.439 54 A N 2.188 124.955 122.820 -0.088 0.000 1.869 54 A HA -0.321 4.001 4.320 0.004 0.000 0.218 54 A C 2.259 179.879 177.584 0.059 0.000 1.203 54 A CA 2.166 54.204 52.037 0.002 0.000 0.638 54 A CB -0.750 18.307 19.000 0.095 0.000 0.831 54 A HN 0.651 nan 8.150 nan 0.000 0.450 55 N N 0.210 118.964 118.700 0.090 0.000 2.061 55 N HA -0.122 4.620 4.740 0.004 0.000 0.193 55 N C 1.991 177.603 175.510 0.170 0.000 1.030 55 N CA 1.766 54.920 53.050 0.173 0.000 0.856 55 N CB -0.645 37.920 38.487 0.129 0.000 1.023 55 N HN 0.482 nan 8.380 nan 0.000 0.424 56 S N 0.734 116.481 115.700 0.078 0.000 2.383 56 S HA -0.005 4.467 4.470 0.004 0.000 0.227 56 S C 1.908 176.533 174.600 0.041 0.000 1.026 56 S CA 0.724 58.959 58.200 0.058 0.000 0.981 56 S CB 0.033 63.240 63.200 0.012 0.000 0.818 56 S HN 0.352 nan 8.310 nan 0.000 0.472 57 R N 0.029 120.543 120.500 0.024 0.000 2.081 57 R HA -0.057 4.285 4.340 0.004 0.000 0.235 57 R C 2.096 178.413 176.300 0.030 0.000 1.131 57 R CA 1.473 57.579 56.100 0.011 0.000 0.960 57 R CB -0.528 29.767 30.300 -0.009 0.000 0.856 57 R HN 0.426 nan 8.270 nan 0.000 0.436 58 F N 1.799 121.709 119.950 -0.066 0.000 2.069 58 F HA -0.245 4.285 4.527 0.004 0.000 0.298 58 F C 2.280 178.086 175.800 0.011 0.000 1.113 58 F CA 1.400 59.338 58.000 -0.104 0.000 1.214 58 F CB -0.654 38.239 39.000 -0.178 0.000 0.978 58 F HN 0.007 nan 8.300 nan 0.000 0.474 59 A N 0.206 122.941 122.820 -0.141 0.000 1.869 59 A HA -0.319 4.003 4.320 0.004 0.000 0.218 59 A C 2.329 179.891 177.584 -0.038 0.000 1.203 59 A CA 3.512 55.480 52.037 -0.115 0.000 0.638 59 A CB -1.773 17.268 19.000 0.069 0.000 0.831 59 A HN 0.595 nan 8.150 nan 0.000 0.450 60 T N -3.197 111.371 114.554 0.023 0.000 2.737 60 T HA -0.139 4.213 4.350 0.004 0.000 0.265 60 T C 1.839 176.577 174.700 0.064 0.000 1.038 60 T CA 2.140 64.290 62.100 0.082 0.000 1.144 60 T CB -1.271 67.635 68.868 0.063 0.000 0.866 60 T HN 0.376 nan 8.240 nan 0.000 0.434 61 T N 1.604 116.157 114.554 -0.001 0.000 2.652 61 T HA -0.047 4.305 4.350 0.004 0.000 0.267 61 T C 1.391 176.113 174.700 0.036 0.000 1.039 61 T CA 1.538 63.651 62.100 0.022 0.000 1.153 61 T CB -0.760 68.110 68.868 0.003 0.000 0.863 61 T HN 0.390 nan 8.240 nan 0.000 0.428 62 F N 0.934 120.674 119.950 -0.351 0.000 2.095 62 F HA -0.172 4.357 4.527 0.003 0.000 0.298 62 F C 2.204 177.886 175.800 -0.196 0.000 1.104 62 F CA 1.092 58.830 58.000 -0.437 0.000 1.232 62 F CB -0.700 37.712 39.000 -0.980 0.000 0.987 62 F HN 0.161 nan 8.300 nan 0.000 0.475 63 Y N 1.458 121.627 120.300 -0.218 0.000 2.102 63 Y HA -0.375 4.178 4.550 0.004 0.000 0.280 63 Y C 2.523 178.282 175.900 -0.235 0.000 1.178 63 Y CA 2.521 60.490 58.100 -0.219 0.000 1.146 63 Y CB -0.853 37.554 38.460 -0.089 0.000 0.968 63 Y HN 0.283 nan 8.280 nan 0.000 0.504 64 Q N -1.326 118.373 119.800 -0.167 0.000 2.061 64 Q HA -0.276 4.066 4.340 0.004 0.000 0.204 64 Q C 1.960 177.735 176.000 -0.375 0.000 0.984 64 Q CA 2.079 57.734 55.803 -0.245 0.000 0.846 64 Q CB -0.468 28.192 28.738 -0.131 0.000 0.902 64 Q HN 0.661 nan 8.270 nan 0.000 0.421 65 H N 0.004 118.832 119.070 -0.404 0.000 2.353 65 H HA -0.119 4.439 4.556 0.004 0.000 0.300 65 H C 1.799 176.818 175.328 -0.516 0.000 1.090 65 H CA 1.260 57.062 56.048 -0.409 0.000 1.327 65 H CB -0.115 29.410 29.762 -0.396 0.000 1.383 65 H HN 0.096 nan 8.280 nan 0.000 0.508 66 L N 0.403 121.256 121.223 -0.617 0.000 2.027 66 L HA -0.060 4.283 4.340 0.004 0.000 0.206 66 L C 2.383 178.908 176.870 -0.575 0.000 1.074 66 L CA 1.710 56.130 54.840 -0.700 0.000 0.745 66 L CB -1.002 40.500 42.059 -0.928 0.000 0.898 66 L HN 0.267 nan 8.230 nan 0.000 0.433 67 A N -0.883 121.530 122.820 -0.679 0.000 1.865 67 A HA -0.265 4.057 4.320 0.004 0.000 0.217 67 A C 2.093 179.473 177.584 -0.339 0.000 1.191 67 A CA 2.066 53.768 52.037 -0.558 0.000 0.623 67 A CB -0.987 17.616 19.000 -0.661 0.000 0.826 67 A HN 0.522 nan 8.150 nan 0.000 0.444 68 D N -0.312 119.901 120.400 -0.313 0.000 2.263 68 D HA -0.098 4.544 4.640 0.004 0.000 0.208 68 D C 2.123 178.307 176.300 -0.194 0.000 0.971 68 D CA 1.548 55.409 54.000 -0.230 0.000 0.867 68 D CB -0.094 40.560 40.800 -0.243 0.000 0.929 68 D HN 0.581 nan 8.370 nan 0.000 0.492 69 S N -1.102 114.468 115.700 -0.217 0.000 2.575 69 S HA 0.095 4.567 4.470 0.004 0.000 0.215 69 S C 0.770 175.275 174.600 -0.159 0.000 0.966 69 S CA -0.176 57.919 58.200 -0.175 0.000 0.911 69 S CB 0.581 63.666 63.200 -0.191 0.000 0.780 69 S HN -0.029 nan 8.310 nan 0.000 0.514 70 K N 1.150 121.446 120.400 -0.172 0.000 2.306 70 K HA 0.336 4.658 4.320 0.004 0.000 0.236 70 K C -0.724 175.818 176.600 -0.096 0.000 1.013 70 K CA -0.808 55.400 56.287 -0.132 0.000 0.857 70 K CB 1.159 33.565 32.500 -0.156 0.000 1.214 70 K HN 0.228 nan 8.250 nan 0.000 0.449 71 N N 0.637 119.300 118.700 -0.062 0.000 2.508 71 N HA -0.060 4.682 4.740 0.004 0.000 0.264 71 N C 0.131 175.616 175.510 -0.041 0.000 1.216 71 N CA -0.242 52.783 53.050 -0.041 0.000 0.943 71 N CB 0.652 39.127 38.487 -0.019 0.000 1.113 71 N HN 0.406 nan 8.380 nan 0.000 0.447 72 D N 1.272 121.655 120.400 -0.029 0.000 2.218 72 D HA -0.110 4.532 4.640 0.004 0.000 0.204 72 D C 0.352 176.655 176.300 0.006 0.000 0.976 72 D CA 1.119 55.109 54.000 -0.016 0.000 0.853 72 D CB 0.008 40.803 40.800 -0.008 0.000 0.939 72 D HN 0.511 nan 8.370 nan 0.000 0.481 73 N N 0.974 119.683 118.700 0.014 0.000 2.322 73 N HA -0.026 4.716 4.740 0.004 0.000 0.194 73 N C -0.125 175.402 175.510 0.028 0.000 1.126 73 N CA 0.121 53.191 53.050 0.035 0.000 0.845 73 N CB 0.531 39.043 38.487 0.042 0.000 0.976 73 N HN 0.171 nan 8.380 nan 0.000 0.475 74 D N 0.011 120.417 120.400 0.010 0.000 2.326 74 D HA 0.203 4.846 4.640 0.004 0.000 0.251 74 D C -0.266 176.038 176.300 0.007 0.000 1.023 74 D CA -0.419 53.586 54.000 0.009 0.000 0.966 74 D CB 0.809 41.611 40.800 0.002 0.000 1.156 74 D HN -0.126 nan 8.370 nan 0.000 0.494 75 N N 1.153 119.863 118.700 0.017 0.000 2.530 75 N HA 0.325 5.067 4.740 0.004 0.000 0.277 75 N C -0.471 175.092 175.510 0.088 0.000 1.168 75 N CA 0.070 53.140 53.050 0.034 0.000 0.979 75 N CB 1.016 39.526 38.487 0.038 0.000 1.141 75 N HN 0.376 nan 8.380 nan 0.000 0.459 76 I N 1.438 122.089 120.570 0.135 0.000 2.582 76 I HA 0.441 4.613 4.170 0.004 0.000 0.292 76 I C -1.213 175.127 176.117 0.372 0.000 1.066 76 I CA -0.711 60.714 61.300 0.208 0.000 1.053 76 I CB 1.686 39.776 38.000 0.151 0.000 1.241 76 I HN 0.306 nan 8.210 nan 0.000 0.421 77 F N 7.764 127.870 119.950 0.261 0.000 2.622 77 F HA 0.728 5.257 4.527 0.003 0.000 0.318 77 F C -1.715 174.344 175.800 0.431 0.000 1.135 77 F CA -0.603 57.563 58.000 0.277 0.000 1.015 77 F CB 1.491 40.610 39.000 0.197 0.000 1.275 77 F HN 0.306 nan 8.300 nan 0.000 0.457 78 L N 1.903 122.946 121.223 -0.301 0.000 2.720 78 L HA 0.782 5.124 4.340 0.004 0.000 0.261 78 L C -1.569 175.282 176.870 -0.032 0.000 1.046 78 L CA -0.908 53.999 54.840 0.112 0.000 0.886 78 L CB 1.840 44.044 42.059 0.241 0.000 1.493 78 L HN 0.454 nan 8.230 nan 0.000 0.407 79 S N 0.736 116.602 115.700 0.278 0.000 2.520 79 S HA 0.585 5.057 4.470 0.004 0.000 0.324 79 S C -1.853 172.778 174.600 0.051 0.000 1.069 79 S CA -1.421 56.784 58.200 0.009 0.000 1.121 79 S CB 1.003 64.145 63.200 -0.097 0.000 0.971 79 S HN 0.644 nan 8.310 nan 0.000 0.463 80 P HA -0.078 nan 4.420 nan 0.000 0.217 80 P C 1.659 179.091 177.300 0.219 0.000 1.151 80 P CA 0.386 63.552 63.100 0.108 0.000 0.828 80 P CB 0.061 31.819 31.700 0.096 0.000 0.788 81 L N 0.361 121.677 121.223 0.155 0.000 1.989 81 L HA -0.163 4.179 4.340 0.004 0.000 0.211 81 L C 2.663 179.683 176.870 0.249 0.000 1.071 81 L CA 2.278 57.249 54.840 0.218 0.000 0.749 81 L CB -1.672 40.470 42.059 0.138 0.000 0.890 81 L HN -0.054 nan 8.230 nan 0.000 0.431 82 S N -0.378 115.430 115.700 0.180 0.000 2.389 82 S HA -0.290 4.182 4.470 0.004 0.000 0.229 82 S C 2.038 176.775 174.600 0.229 0.000 1.048 82 S CA 2.293 60.615 58.200 0.204 0.000 1.117 82 S CB -0.634 62.725 63.200 0.265 0.000 1.020 82 S HN 0.486 nan 8.310 nan 0.000 0.430 83 I N 0.968 121.698 120.570 0.267 0.000 2.087 83 I HA -0.254 3.918 4.170 0.004 0.000 0.240 83 I C 2.736 179.007 176.117 0.256 0.000 1.054 83 I CA 1.700 63.170 61.300 0.283 0.000 1.311 83 I CB -0.941 37.162 38.000 0.173 0.000 1.024 83 I HN 0.300 nan 8.210 nan 0.000 0.402 84 S N 0.225 116.073 115.700 0.246 0.000 2.368 84 S HA -0.248 4.225 4.470 0.004 0.000 0.226 84 S C 2.050 176.753 174.600 0.171 0.000 1.044 84 S CA 2.336 60.661 58.200 0.208 0.000 1.062 84 S CB -0.517 62.965 63.200 0.469 0.000 0.931 84 S HN 0.522 nan 8.310 nan 0.000 0.440 85 T N 2.261 116.884 114.554 0.115 0.000 2.652 85 T HA -0.127 4.225 4.350 0.004 0.000 0.267 85 T C 2.095 176.577 174.700 -0.363 0.000 1.039 85 T CA 1.398 63.303 62.100 -0.325 0.000 1.153 85 T CB -0.713 68.044 68.868 -0.185 0.000 0.863 85 T HN 0.488 nan 8.240 nan 0.000 0.428 86 A N 1.039 123.768 122.820 -0.152 0.000 1.892 86 A HA -0.069 4.253 4.320 0.004 0.000 0.218 86 A C 1.994 179.368 177.584 -0.350 0.000 1.188 86 A CA 1.623 53.538 52.037 -0.203 0.000 0.631 86 A CB -1.087 17.881 19.000 -0.053 0.000 0.822 86 A HN 0.486 nan 8.150 nan 0.000 0.447 87 F N -0.165 119.573 119.950 -0.354 0.000 2.407 87 F HA 0.089 4.618 4.527 0.004 0.000 0.299 87 F C 2.627 178.162 175.800 -0.442 0.000 1.097 87 F CA 0.578 58.285 58.000 -0.487 0.000 1.422 87 F CB -0.283 38.187 39.000 -0.884 0.000 1.067 87 F HN 0.262 nan 8.300 nan 0.000 0.539 88 A N -0.071 122.604 122.820 -0.242 0.000 1.930 88 A HA -0.161 4.161 4.320 0.004 0.000 0.217 88 A C 2.227 179.666 177.584 -0.241 0.000 1.175 88 A CA 1.364 53.292 52.037 -0.182 0.000 0.627 88 A CB -0.614 18.251 19.000 -0.226 0.000 0.815 88 A HN 0.305 nan 8.150 nan 0.000 0.443 89 M N -0.655 118.605 119.600 -0.567 0.000 2.086 89 M HA -0.134 4.348 4.480 0.004 0.000 0.261 89 M C 2.225 178.414 176.300 -0.185 0.000 1.067 89 M CA 2.005 56.995 55.300 -0.517 0.000 1.116 89 M CB -0.920 31.316 32.600 -0.606 0.000 1.348 89 M HN 0.416 nan 8.290 nan 0.000 0.407 90 T N 0.387 114.802 114.554 -0.231 0.000 2.720 90 T HA -0.193 4.159 4.350 0.004 0.000 0.268 90 T C 1.763 176.430 174.700 -0.056 0.000 1.037 90 T CA 1.337 63.328 62.100 -0.182 0.000 1.144 90 T CB -0.299 68.351 68.868 -0.364 0.000 0.864 90 T HN 0.360 nan 8.240 nan 0.000 0.444 91 K N 0.662 121.066 120.400 0.008 0.000 2.281 91 K HA -0.029 4.293 4.320 0.004 0.000 0.203 91 K C 2.157 178.871 176.600 0.190 0.000 1.046 91 K CA 0.737 57.097 56.287 0.122 0.000 0.938 91 K CB -0.361 32.245 32.500 0.176 0.000 0.737 91 K HN 0.346 nan 8.250 nan 0.000 0.458 92 L N -0.557 120.777 121.223 0.184 0.000 2.081 92 L HA -0.184 4.158 4.340 0.004 0.000 0.212 92 L C 2.005 178.935 176.870 0.100 0.000 1.080 92 L CA 1.567 56.453 54.840 0.077 0.000 0.754 92 L CB -0.310 41.793 42.059 0.074 0.000 0.893 92 L HN 0.343 nan 8.230 nan 0.000 0.433 93 G N -1.439 107.388 108.800 0.046 0.000 3.393 93 G HA2 0.423 4.385 3.960 0.004 0.000 0.255 93 G HA3 0.423 4.385 3.960 0.004 0.000 0.255 93 G C 0.399 175.268 174.900 -0.052 0.000 1.097 93 G CA 0.336 45.390 45.100 -0.076 0.000 0.780 93 G HN 0.316 nan 8.290 nan 0.000 0.540 94 A N -0.704 122.115 122.820 -0.001 0.000 2.313 94 A HA 0.663 4.985 4.320 0.004 0.000 0.261 94 A C -0.314 177.283 177.584 0.022 0.000 1.090 94 A CA -0.310 51.729 52.037 0.003 0.000 0.807 94 A CB 0.880 19.891 19.000 0.018 0.000 1.055 94 A HN 0.471 nan 8.150 nan 0.000 0.492 95 c N 0.395 119.005 118.600 0.016 0.000 3.173 95 c HA 0.628 5.201 4.570 0.004 0.000 0.310 95 c C 0.589 174.694 174.090 0.025 0.000 1.306 95 c CA -0.012 56.334 56.329 0.029 0.000 1.426 95 c CB 0.139 42.661 42.510 0.020 0.000 1.800 95 c HN 1.266 nan 8.230 nan 0.000 0.470 96 N N 1.278 120.004 118.700 0.042 0.000 1.192 96 N HA -0.233 4.510 4.740 0.004 0.000 0.127 96 N C 0.056 175.568 175.510 0.004 0.000 0.811 96 N CA 1.600 54.674 53.050 0.040 0.000 0.897 96 N CB -0.686 37.820 38.487 0.033 0.000 1.110 96 N HN 0.831 nan 8.380 nan 0.000 0.573 97 D N -0.199 120.200 120.400 -0.000 0.000 2.178 97 D HA -0.052 4.591 4.640 0.004 0.000 0.202 97 D C 1.676 177.955 176.300 -0.034 0.000 0.974 97 D CA 1.812 55.798 54.000 -0.023 0.000 0.841 97 D CB -0.601 40.200 40.800 0.001 0.000 0.953 97 D HN 0.465 nan 8.370 nan 0.000 0.478 98 T N 1.368 115.915 114.554 -0.012 0.000 2.777 98 T HA -0.132 4.220 4.350 0.004 0.000 0.266 98 T C 1.926 176.619 174.700 -0.013 0.000 1.040 98 T CA 0.413 62.511 62.100 -0.004 0.000 1.141 98 T CB -0.233 68.635 68.868 0.000 0.000 0.868 98 T HN 0.045 nan 8.240 nan 0.000 0.444 99 L N 1.243 122.451 121.223 -0.025 0.000 2.046 99 L HA -0.028 4.314 4.340 0.004 0.000 0.208 99 L C 2.544 179.317 176.870 -0.162 0.000 1.077 99 L CA 1.775 56.597 54.840 -0.030 0.000 0.747 99 L CB -0.873 41.198 42.059 0.021 0.000 0.896 99 L HN 0.237 nan 8.230 nan 0.000 0.432 100 Q N -1.105 118.496 119.800 -0.332 0.000 2.079 100 Q HA -0.247 4.095 4.340 0.004 0.000 0.200 100 Q C 2.214 178.044 176.000 -0.285 0.000 0.974 100 Q CA 1.846 57.265 55.803 -0.640 0.000 0.840 100 Q CB -0.105 28.279 28.738 -0.590 0.000 0.898 100 Q HN 0.668 nan 8.270 nan 0.000 0.430 101 Q N 0.147 119.872 119.800 -0.125 0.000 2.061 101 Q HA -0.167 4.175 4.340 0.004 0.000 0.204 101 Q C 2.296 178.312 176.000 0.026 0.000 0.984 101 Q CA 1.546 57.329 55.803 -0.032 0.000 0.846 101 Q CB -0.098 28.648 28.738 0.012 0.000 0.902 101 Q HN 0.413 nan 8.270 nan 0.000 0.421 102 L N -0.173 121.093 121.223 0.071 0.000 2.012 102 L HA -0.245 4.097 4.340 0.004 0.000 0.210 102 L C 2.518 179.502 176.870 0.191 0.000 1.073 102 L CA 0.799 55.751 54.840 0.185 0.000 0.748 102 L CB -0.412 41.735 42.059 0.146 0.000 0.891 102 L HN 0.366 nan 8.230 nan 0.000 0.431 103 M N -0.419 119.250 119.600 0.115 0.000 2.080 103 M HA -0.225 4.257 4.480 0.004 0.000 0.260 103 M C 2.176 178.517 176.300 0.069 0.000 1.068 103 M CA 1.862 57.255 55.300 0.155 0.000 1.109 103 M CB -1.060 31.598 32.600 0.097 0.000 1.342 103 M HN 0.288 nan 8.290 nan 0.000 0.405 104 E N -0.563 119.640 120.200 0.005 0.000 2.107 104 E HA -0.091 4.261 4.350 0.004 0.000 0.191 104 E C 2.106 178.662 176.600 -0.073 0.000 0.982 104 E CA 0.928 57.321 56.400 -0.011 0.000 0.809 104 E CB -0.026 29.667 29.700 -0.012 0.000 0.756 104 E HN 0.261 nan 8.360 nan 0.000 0.459 105 V N 0.314 120.159 119.914 -0.115 0.000 2.591 105 V HA -0.148 3.974 4.120 0.004 0.000 0.249 105 V C 1.384 177.137 176.094 -0.568 0.000 1.053 105 V CA 1.348 63.478 62.300 -0.282 0.000 1.068 105 V CB -0.291 31.340 31.823 -0.320 0.000 0.689 105 V HN 0.196 nan 8.190 nan 0.000 0.462 106 F N 0.033 119.684 119.950 -0.497 0.000 2.765 106 F HA 0.253 4.782 4.527 0.004 0.000 0.302 106 F C 1.098 176.435 175.800 -0.772 0.000 1.111 106 F CA -0.236 57.226 58.000 -0.897 0.000 1.359 106 F CB 0.137 38.237 39.000 -1.500 0.000 1.097 106 F HN -0.021 nan 8.300 nan 0.000 0.577 107 K N -1.009 119.207 120.400 -0.308 0.000 3.129 107 K HA -0.232 4.090 4.320 0.004 0.000 0.273 107 K C 0.378 176.978 176.600 0.001 0.000 1.123 107 K CA 0.468 56.684 56.287 -0.118 0.000 0.800 107 K CB -2.975 29.492 32.500 -0.054 0.000 1.238 107 K HN 0.272 nan 8.250 nan 0.000 0.492 108 F N 1.165 121.169 119.950 0.091 0.000 2.558 108 F HA -0.037 4.492 4.527 0.003 0.000 0.298 108 F C 2.020 177.877 175.800 0.094 0.000 1.119 108 F CA 0.990 59.039 58.000 0.081 0.000 1.451 108 F CB -0.262 38.792 39.000 0.090 0.000 1.091 108 F HN 0.213 nan 8.300 nan 0.000 0.563 109 D N -0.414 120.139 120.400 0.255 0.000 2.336 109 D HA -0.077 4.565 4.640 0.004 0.000 0.229 109 D C 1.454 177.830 176.300 0.126 0.000 1.061 109 D CA 1.064 55.188 54.000 0.208 0.000 0.875 109 D CB -0.903 40.038 40.800 0.234 0.000 0.904 109 D HN 0.342 nan 8.370 nan 0.000 0.525 110 T N -2.035 112.576 114.554 0.094 0.000 3.081 110 T HA 0.218 4.570 4.350 0.004 0.000 0.250 110 T C 1.155 175.864 174.700 0.015 0.000 1.100 110 T CA -0.374 61.749 62.100 0.037 0.000 1.038 110 T CB -0.139 68.730 68.868 0.002 0.000 0.962 110 T HN 0.061 nan 8.240 nan 0.000 0.516 111 I N 1.691 122.287 120.570 0.042 0.000 2.532 111 I HA 0.256 4.428 4.170 0.004 0.000 0.292 111 I C 1.822 177.956 176.117 0.028 0.000 1.014 111 I CA -0.519 60.785 61.300 0.008 0.000 1.340 111 I CB 1.432 39.443 38.000 0.019 0.000 1.422 111 I HN 0.070 nan 8.210 nan 0.000 0.528 112 S N 3.250 118.954 115.700 0.007 0.000 2.353 112 S HA -0.137 4.335 4.470 0.004 0.000 0.222 112 S C 0.797 175.425 174.600 0.047 0.000 1.035 112 S CA 1.111 59.325 58.200 0.023 0.000 1.025 112 S CB -0.190 63.019 63.200 0.015 0.000 0.902 112 S HN 0.587 nan 8.310 nan 0.000 0.440 113 E N 1.696 121.938 120.200 0.071 0.000 2.614 113 E HA 0.034 4.386 4.350 0.004 0.000 0.245 113 E C 1.255 177.921 176.600 0.111 0.000 1.039 113 E CA 0.397 56.867 56.400 0.117 0.000 0.948 113 E CB 0.539 30.376 29.700 0.229 0.000 0.937 113 E HN 0.543 nan 8.360 nan 0.000 0.498 114 K N 2.904 123.345 120.400 0.067 0.000 2.148 114 K HA -0.065 4.257 4.320 0.004 0.000 0.204 114 K C 1.256 177.884 176.600 0.047 0.000 1.050 114 K CA 1.469 57.777 56.287 0.035 0.000 0.942 114 K CB -0.939 31.548 32.500 -0.021 0.000 0.724 114 K HN 0.653 nan 8.250 nan 0.000 0.446 115 T N -0.646 113.947 114.554 0.065 0.000 2.908 115 T HA 0.155 4.507 4.350 0.004 0.000 0.301 115 T C 1.019 175.799 174.700 0.133 0.000 1.019 115 T CA 0.107 62.254 62.100 0.079 0.000 1.152 115 T CB 1.411 70.317 68.868 0.063 0.000 0.966 115 T HN 0.141 nan 8.240 nan 0.000 0.540 116 S N 1.554 117.354 115.700 0.166 0.000 2.406 116 S HA -0.099 4.373 4.470 0.004 0.000 0.228 116 S C 2.042 176.770 174.600 0.213 0.000 1.020 116 S CA 0.932 59.261 58.200 0.214 0.000 0.965 116 S CB -0.284 63.076 63.200 0.267 0.000 0.798 116 S HN 0.966 nan 8.310 nan 0.000 0.488 117 D N 0.302 120.811 120.400 0.181 0.000 2.224 117 D HA -0.133 4.509 4.640 0.004 0.000 0.205 117 D C 1.567 177.956 176.300 0.149 0.000 0.965 117 D CA 0.641 54.752 54.000 0.184 0.000 0.852 117 D CB -0.217 40.631 40.800 0.080 0.000 0.947 117 D HN 0.268 nan 8.370 nan 0.000 0.494 118 Q N 0.216 120.058 119.800 0.069 0.000 2.167 118 Q HA -0.056 4.287 4.340 0.004 0.000 0.202 118 Q C 2.511 178.451 176.000 -0.100 0.000 0.970 118 Q CA 0.257 56.025 55.803 -0.058 0.000 0.855 118 Q CB -0.074 28.695 28.738 0.050 0.000 0.911 118 Q HN 0.416 nan 8.270 nan 0.000 0.438 119 I N 0.592 121.184 120.570 0.036 0.000 2.113 119 I HA -0.308 3.864 4.170 0.004 0.000 0.242 119 I C 2.049 178.102 176.117 -0.106 0.000 1.064 119 I CA 1.795 63.058 61.300 -0.062 0.000 1.320 119 I CB -1.551 36.246 38.000 -0.338 0.000 1.028 119 I HN 0.311 nan 8.210 nan 0.000 0.406 120 H N -0.473 118.604 119.070 0.012 0.000 2.387 120 H HA -0.202 4.356 4.556 0.004 0.000 0.299 120 H C 1.980 177.250 175.328 -0.097 0.000 1.099 120 H CA 1.636 57.695 56.048 0.018 0.000 1.315 120 H CB -0.691 29.085 29.762 0.023 0.000 1.380 120 H HN 0.242 nan 8.280 nan 0.000 0.513 121 F N 0.908 120.755 119.950 -0.171 0.000 2.091 121 F HA -0.247 4.282 4.527 0.004 0.000 0.299 121 F C 1.555 177.202 175.800 -0.254 0.000 1.103 121 F CA 1.350 59.165 58.000 -0.308 0.000 1.228 121 F CB -0.452 38.243 39.000 -0.508 0.000 0.984 121 F HN 0.026 nan 8.300 nan 0.000 0.477 122 F N -1.242 118.702 119.950 -0.009 0.000 2.234 122 F HA -0.100 4.430 4.527 0.004 0.000 0.299 122 F C 2.225 177.961 175.800 -0.106 0.000 1.087 122 F CA 0.647 58.588 58.000 -0.098 0.000 1.340 122 F CB -1.601 37.389 39.000 -0.017 0.000 1.031 122 F HN -0.051 nan 8.300 nan 0.000 0.500 123 F N 1.004 120.942 119.950 -0.021 0.000 2.126 123 F HA -0.168 4.361 4.527 0.004 0.000 0.299 123 F C 2.439 178.177 175.800 -0.105 0.000 1.096 123 F CA 0.853 58.831 58.000 -0.037 0.000 1.255 123 F CB -0.993 38.006 39.000 -0.001 0.000 0.997 123 F HN -0.034 nan 8.300 nan 0.000 0.479 124 A N -0.293 122.503 122.820 -0.040 0.000 1.933 124 A HA -0.167 4.155 4.320 0.004 0.000 0.218 124 A C 2.368 179.867 177.584 -0.141 0.000 1.175 124 A CA 1.353 53.291 52.037 -0.166 0.000 0.628 124 A CB -0.458 18.348 19.000 -0.324 0.000 0.814 124 A HN 0.154 nan 8.150 nan 0.000 0.444 125 K N -0.551 119.715 120.400 -0.224 0.000 1.991 125 K HA -0.151 4.172 4.320 0.004 0.000 0.212 125 K C 1.947 178.528 176.600 -0.032 0.000 1.049 125 K CA 1.410 57.609 56.287 -0.147 0.000 0.932 125 K CB -1.059 31.373 32.500 -0.113 0.000 0.717 125 K HN 0.432 nan 8.250 nan 0.000 0.441 126 L N 2.554 123.784 121.223 0.012 0.000 1.997 126 L HA -0.240 4.102 4.340 0.004 0.000 0.216 126 L C 1.652 178.536 176.870 0.024 0.000 1.074 126 L CA 1.909 56.761 54.840 0.020 0.000 0.763 126 L CB -0.995 41.059 42.059 -0.009 0.000 0.890 126 L HN 0.180 nan 8.230 nan 0.000 0.434 127 N N -0.787 117.994 118.700 0.134 0.000 2.120 127 N HA -0.183 4.559 4.740 0.004 0.000 0.188 127 N C 1.927 177.494 175.510 0.096 0.000 1.024 127 N CA 1.791 54.947 53.050 0.178 0.000 0.852 127 N CB -0.988 37.729 38.487 0.382 0.000 1.003 127 N HN 0.469 nan 8.380 nan 0.000 0.424 128 c N 1.572 120.206 118.600 0.057 0.000 2.413 128 c HA -0.034 4.539 4.570 0.004 0.000 0.276 128 c C 2.590 176.682 174.090 0.005 0.000 1.236 128 c CA 0.296 56.648 56.329 0.039 0.000 1.735 128 c CB -0.743 41.767 42.510 0.001 0.000 2.031 128 c HN 0.470 nan 8.230 nan 0.000 0.474 129 R N 1.000 121.485 120.500 -0.025 0.000 2.096 129 R HA -0.107 4.236 4.340 0.004 0.000 0.240 129 R C 2.103 178.354 176.300 -0.083 0.000 1.139 129 R CA 1.278 57.357 56.100 -0.035 0.000 0.952 129 R CB -1.250 29.034 30.300 -0.026 0.000 0.854 129 R HN 0.523 nan 8.270 nan 0.000 0.436 130 L N -0.196 120.900 121.223 -0.211 0.000 1.955 130 L HA -0.199 4.143 4.340 0.004 0.000 0.213 130 L C 1.977 178.651 176.870 -0.326 0.000 1.072 130 L CA 1.688 56.282 54.840 -0.409 0.000 0.755 130 L CB -0.415 41.081 42.059 -0.937 0.000 0.888 130 L HN 0.179 nan 8.230 nan 0.000 0.432 131 Y N -1.746 118.602 120.300 0.081 0.000 2.467 131 Y HA 0.250 4.802 4.550 0.004 0.000 0.250 131 Y C 1.655 177.590 175.900 0.059 0.000 1.155 131 Y CA -0.085 58.062 58.100 0.078 0.000 1.249 131 Y CB -0.270 38.241 38.460 0.083 0.000 1.146 131 Y HN -0.008 nan 8.280 nan 0.000 0.524 132 R N 1.974 122.562 120.500 0.148 0.000 3.472 132 R HA 0.485 4.827 4.340 0.004 0.000 0.322 132 R C 0.495 176.837 176.300 0.070 0.000 1.330 132 R CA -0.081 56.082 56.100 0.105 0.000 1.387 132 R CB -1.090 29.260 30.300 0.084 0.000 1.446 132 R HN 0.723 nan 8.270 nan 0.000 0.628 133 K N -1.856 118.589 120.400 0.075 0.000 2.937 133 K HA 0.469 4.791 4.320 0.004 0.000 0.194 133 K C 0.933 177.571 176.600 0.063 0.000 1.589 133 K CA 0.382 56.704 56.287 0.058 0.000 1.303 133 K CB -0.070 32.461 32.500 0.051 0.000 1.864 133 K HN 1.071 nan 8.250 nan 0.000 0.608 134 A N 1.701 124.570 122.820 0.082 0.000 2.800 134 A HA -0.202 4.120 4.320 0.004 0.000 0.292 134 A C -0.890 176.734 177.584 0.067 0.000 1.474 134 A CA 0.845 52.931 52.037 0.081 0.000 0.744 134 A CB -2.747 16.292 19.000 0.066 0.000 1.044 134 A HN 0.597 nan 8.150 nan 0.000 0.489 135 N N 0.743 119.486 118.700 0.072 0.000 2.452 135 N HA 0.424 5.166 4.740 0.004 0.000 0.266 135 N C 0.639 176.188 175.510 0.065 0.000 1.209 135 N CA 0.499 53.589 53.050 0.066 0.000 0.929 135 N CB 0.361 38.888 38.487 0.065 0.000 1.063 135 N HN 0.922 nan 8.380 nan 0.000 0.472 136 K N 2.265 122.698 120.400 0.054 0.000 2.454 136 K HA -0.142 4.180 4.320 0.004 0.000 0.261 136 K C 0.730 177.363 176.600 0.055 0.000 1.053 136 K CA 1.027 57.343 56.287 0.049 0.000 1.159 136 K CB -0.789 nan 32.500 nan 0.000 0.786 136 K HN 0.733 nan 8.250 nan 0.000 0.485 137 S N -0.085 115.636 115.700 0.035 0.000 3.635 137 S HA -0.117 4.355 4.470 0.004 0.000 0.328 137 S C 0.129 174.731 174.600 0.002 0.000 1.135 137 S CA 0.965 59.178 58.200 0.022 0.000 0.942 137 S CB -1.343 61.890 63.200 0.056 0.000 0.930 137 S HN 1.441 nan 8.310 nan 0.000 0.512 138 S N 0.367 116.064 115.700 -0.005 0.000 2.708 138 S HA 0.172 4.644 4.470 0.004 0.000 0.141 138 S C -0.429 174.185 174.600 0.023 0.000 1.349 138 S CA -0.625 57.576 58.200 0.001 0.000 1.206 138 S CB 0.571 63.845 63.200 0.123 0.000 1.603 138 S HN 0.447 nan 8.310 nan 0.000 0.415 139 K N 2.390 122.752 120.400 -0.064 0.000 2.395 139 K HA 0.149 4.471 4.320 0.004 0.000 0.283 139 K C -0.768 175.900 176.600 0.114 0.000 1.068 139 K CA 0.059 56.364 56.287 0.030 0.000 1.039 139 K CB 0.160 32.680 32.500 0.034 0.000 0.924 139 K HN 0.343 nan 8.250 nan 0.000 0.468 140 L N 7.017 128.372 121.223 0.220 0.000 2.462 140 L HA 0.247 4.589 4.340 0.004 0.000 0.255 140 L C -1.049 176.070 176.870 0.414 0.000 1.076 140 L CA -0.656 54.393 54.840 0.348 0.000 0.920 140 L CB 1.202 43.471 42.059 0.350 0.000 1.214 140 L HN 0.348 nan 8.230 nan 0.000 0.472 141 V N 0.541 120.646 119.914 0.319 0.000 2.850 141 V HA 0.953 5.075 4.120 0.004 0.000 0.315 141 V C -0.179 175.865 176.094 -0.084 0.000 1.064 141 V CA -0.382 62.008 62.300 0.150 0.000 0.979 141 V CB 1.770 33.645 31.823 0.086 0.000 1.039 141 V HN 0.660 nan 8.190 nan 0.000 0.452 142 S N 1.264 116.716 115.700 -0.413 0.000 2.536 142 S HA 0.868 5.340 4.470 0.004 0.000 0.271 142 S C -0.747 173.689 174.600 -0.273 0.000 1.134 142 S CA 0.103 57.998 58.200 -0.507 0.000 0.897 142 S CB 1.534 64.034 63.200 -1.167 0.000 1.094 142 S HN 2.026 nan 8.310 nan 0.000 0.473 143 A N 3.831 126.579 122.820 -0.121 0.000 2.398 143 A HA 0.814 5.136 4.320 0.004 0.000 0.301 143 A C -1.231 176.487 177.584 0.222 0.000 1.041 143 A CA -0.780 51.282 52.037 0.041 0.000 0.711 143 A CB 1.171 20.149 19.000 -0.038 0.000 1.240 143 A HN 0.707 nan 8.150 nan 0.000 0.420 144 N N 1.041 119.881 118.700 0.233 0.000 2.269 144 N HA 0.694 5.436 4.740 0.004 0.000 0.304 144 N C -0.781 174.734 175.510 0.010 0.000 1.072 144 N CA -0.421 52.717 53.050 0.147 0.000 0.802 144 N CB 2.313 40.817 38.487 0.028 0.000 1.348 144 N HN 0.793 nan 8.380 nan 0.000 0.484 145 R N 1.403 121.782 120.500 -0.201 0.000 2.604 145 R HA 0.488 4.830 4.340 0.004 0.000 0.270 145 R C -1.627 174.335 176.300 -0.564 0.000 1.052 145 R CA -0.554 55.172 56.100 -0.622 0.000 0.902 145 R CB 1.323 30.760 30.300 -1.438 0.000 1.233 145 R HN 0.444 nan 8.270 nan 0.000 0.455 146 L N 3.977 124.804 121.223 -0.658 0.000 2.307 146 L HA 0.556 4.898 4.340 0.004 0.000 0.284 146 L C -1.005 175.460 176.870 -0.674 0.000 1.023 146 L CA -0.659 53.896 54.840 -0.474 0.000 0.810 146 L CB 1.422 43.252 42.059 -0.381 0.000 1.231 146 L HN 0.540 nan 8.230 nan 0.000 0.423 147 F N 1.245 121.078 119.950 -0.194 0.000 2.434 147 F HA 0.511 5.040 4.527 0.003 0.000 0.367 147 F C 0.784 176.612 175.800 0.046 0.000 1.093 147 F CA -0.612 57.321 58.000 -0.111 0.000 1.085 147 F CB 1.649 40.656 39.000 0.011 0.000 1.322 147 F HN 0.422 nan 8.300 nan 0.000 0.452 148 G N 1.288 110.068 108.800 -0.033 0.000 2.389 148 G HA2 0.323 4.285 3.960 0.004 0.000 0.328 148 G HA3 0.323 4.285 3.960 0.004 0.000 0.328 148 G C -1.075 173.988 174.900 0.272 0.000 1.133 148 G CA -0.594 44.540 45.100 0.057 0.000 0.891 148 G HN 0.466 nan 8.290 nan 0.000 0.485 149 D N 0.312 121.051 120.400 0.566 0.000 2.525 149 D HA -0.059 4.583 4.640 0.004 0.000 0.235 149 D C 1.403 177.826 176.300 0.205 0.000 1.137 149 D CA 0.384 54.586 54.000 0.337 0.000 0.868 149 D CB 0.863 41.892 40.800 0.382 0.000 1.180 149 D HN 0.360 nan 8.370 nan 0.000 0.465 150 K N 1.112 121.534 120.400 0.038 0.000 2.442 150 K HA -0.090 4.233 4.320 0.004 0.000 0.198 150 K C 1.440 178.064 176.600 0.041 0.000 1.042 150 K CA 1.054 57.354 56.287 0.022 0.000 0.958 150 K CB 0.138 32.612 32.500 -0.043 0.000 0.766 150 K HN 0.509 nan 8.250 nan 0.000 0.474 151 S N -0.642 115.084 115.700 0.045 0.000 2.497 151 S HA 0.154 4.626 4.470 0.004 0.000 0.218 151 S C 0.806 175.400 174.600 -0.009 0.000 1.023 151 S CA -0.486 57.724 58.200 0.017 0.000 0.913 151 S CB -0.021 63.185 63.200 0.011 0.000 0.800 151 S HN 0.026 nan 8.310 nan 0.000 0.505 152 L N 1.835 123.040 121.223 -0.030 0.000 2.472 152 L HA 0.367 4.710 4.340 0.004 0.000 0.260 152 L C -0.065 176.680 176.870 -0.207 0.000 1.209 152 L CA -0.203 54.527 54.840 -0.183 0.000 0.817 152 L CB 0.339 42.163 42.059 -0.391 0.000 1.106 152 L HN 0.065 nan 8.230 nan 0.000 0.479 153 T N 1.286 115.660 114.554 -0.299 0.000 2.809 153 T HA 0.447 4.799 4.350 0.004 0.000 0.296 153 T C -0.448 174.084 174.700 -0.280 0.000 1.015 153 T CA -0.306 61.690 62.100 -0.174 0.000 0.954 153 T CB 0.131 68.945 68.868 -0.091 0.000 0.950 153 T HN 0.089 nan 8.240 nan 0.000 0.450 154 F N 3.090 123.050 119.950 0.016 0.000 2.399 154 F HA 0.283 4.812 4.527 0.004 0.000 0.342 154 F C 1.332 177.161 175.800 0.049 0.000 1.106 154 F CA -0.893 57.131 58.000 0.041 0.000 1.196 154 F CB 0.592 39.642 39.000 0.084 0.000 1.163 154 F HN 0.415 nan 8.300 nan 0.000 0.547 155 N N 2.832 121.660 118.700 0.213 0.000 2.357 155 N HA -0.109 4.634 4.740 0.004 0.000 0.257 155 N C 0.890 176.515 175.510 0.190 0.000 1.250 155 N CA 0.163 53.303 53.050 0.151 0.000 0.862 155 N CB 0.718 39.274 38.487 0.116 0.000 1.066 155 N HN 0.591 nan 8.380 nan 0.000 0.468 156 E N 2.781 123.045 120.200 0.107 0.000 2.072 156 E HA -0.108 4.244 4.350 0.004 0.000 0.191 156 E C 1.437 178.067 176.600 0.050 0.000 0.985 156 E CA 1.389 57.830 56.400 0.069 0.000 0.801 156 E CB -0.506 29.215 29.700 0.036 0.000 0.750 156 E HN 0.693 nan 8.360 nan 0.000 0.452 157 T N 1.193 115.782 114.554 0.058 0.000 2.684 157 T HA -0.199 4.153 4.350 0.004 0.000 0.267 157 T C 1.747 176.475 174.700 0.048 0.000 1.036 157 T CA 1.490 63.614 62.100 0.039 0.000 1.148 157 T CB -0.595 68.297 68.868 0.040 0.000 0.863 157 T HN 0.219 nan 8.240 nan 0.000 0.436 158 Y N 2.011 122.300 120.300 -0.019 0.000 2.081 158 Y HA -0.248 4.304 4.550 0.003 0.000 0.280 158 Y C 2.561 178.435 175.900 -0.043 0.000 1.163 158 Y CA 1.571 59.654 58.100 -0.028 0.000 1.135 158 Y CB -0.590 37.871 38.460 0.003 0.000 0.970 158 Y HN 0.248 nan 8.280 nan 0.000 0.498 159 Q N -0.218 119.470 119.800 -0.186 0.000 2.050 159 Q HA -0.207 4.135 4.340 0.004 0.000 0.202 159 Q C 1.901 177.758 176.000 -0.238 0.000 0.980 159 Q CA 1.664 57.297 55.803 -0.283 0.000 0.840 159 Q CB -0.202 28.475 28.738 -0.102 0.000 0.898 159 Q HN 0.563 nan 8.270 nan 0.000 0.424 160 D N 0.558 120.875 120.400 -0.139 0.000 2.097 160 D HA -0.143 4.499 4.640 0.004 0.000 0.195 160 D C 1.907 178.130 176.300 -0.128 0.000 0.989 160 D CA 1.033 54.966 54.000 -0.111 0.000 0.827 160 D CB -0.188 40.572 40.800 -0.066 0.000 0.966 160 D HN 0.265 nan 8.370 nan 0.000 0.456 161 I N 1.043 121.529 120.570 -0.139 0.000 2.252 161 I HA -0.230 3.942 4.170 0.004 0.000 0.245 161 I C 2.363 178.382 176.117 -0.163 0.000 1.102 161 I CA 0.758 61.974 61.300 -0.140 0.000 1.385 161 I CB -0.112 37.812 38.000 -0.126 0.000 1.064 161 I HN -0.107 nan 8.210 nan 0.000 0.414 162 S N 0.118 115.669 115.700 -0.249 0.000 2.370 162 S HA -0.264 4.208 4.470 0.004 0.000 0.226 162 S C 1.910 176.435 174.600 -0.126 0.000 1.033 162 S CA 1.647 59.723 58.200 -0.207 0.000 1.011 162 S CB -0.302 62.597 63.200 -0.501 0.000 0.852 162 S HN 0.482 nan 8.310 nan 0.000 0.457 163 E N 0.573 120.671 120.200 -0.171 0.000 2.047 163 E HA -0.114 4.238 4.350 0.004 0.000 0.191 163 E C 2.071 178.608 176.600 -0.104 0.000 0.987 163 E CA 0.722 57.044 56.400 -0.130 0.000 0.799 163 E CB -0.161 29.457 29.700 -0.136 0.000 0.752 163 E HN 0.277 nan 8.360 nan 0.000 0.449 164 L N 0.283 121.439 121.223 -0.111 0.000 2.017 164 L HA -0.142 4.201 4.340 0.004 0.000 0.208 164 L C 2.202 178.989 176.870 -0.138 0.000 1.073 164 L CA 1.499 56.278 54.840 -0.100 0.000 0.745 164 L CB -0.447 41.562 42.059 -0.084 0.000 0.894 164 L HN 0.094 nan 8.230 nan 0.000 0.432 165 V N -1.807 117.982 119.914 -0.207 0.000 2.379 165 V HA -0.206 3.916 4.120 0.004 0.000 0.243 165 V C 1.810 177.570 176.094 -0.557 0.000 1.035 165 V CA 1.433 63.487 62.300 -0.409 0.000 1.035 165 V CB -0.613 30.887 31.823 -0.539 0.000 0.673 165 V HN 0.398 nan 8.190 nan 0.000 0.457 166 Y N 0.351 120.589 120.300 -0.102 0.000 2.458 166 Y HA 0.480 5.032 4.550 0.003 0.000 0.256 166 Y C 1.828 177.672 175.900 -0.093 0.000 1.159 166 Y CA 0.164 58.197 58.100 -0.112 0.000 1.261 166 Y CB 0.003 38.368 38.460 -0.158 0.000 1.119 166 Y HN 0.325 nan 8.280 nan 0.000 0.524 167 G N 0.901 109.697 108.800 -0.006 0.000 2.221 167 G HA2 -0.153 3.810 3.960 0.004 0.000 0.265 167 G HA3 -0.153 3.810 3.960 0.004 0.000 0.265 167 G C 0.036 174.915 174.900 -0.034 0.000 1.041 167 G CA 0.194 45.282 45.100 -0.020 0.000 0.807 167 G HN 0.617 nan 8.290 nan 0.000 0.502 168 A N 0.138 122.916 122.820 -0.070 0.000 2.322 168 A HA 0.711 5.033 4.320 0.004 0.000 0.327 168 A C 0.561 178.006 177.584 -0.231 0.000 1.394 168 A CA -0.356 51.590 52.037 -0.152 0.000 0.921 168 A CB 0.571 19.475 19.000 -0.159 0.000 1.153 168 A HN 0.435 nan 8.150 nan 0.000 0.523 169 K N 0.971 121.215 120.400 -0.259 0.000 2.107 169 K HA 0.484 4.806 4.320 0.004 0.000 0.251 169 K C -0.705 175.648 176.600 -0.411 0.000 1.012 169 K CA -0.453 55.664 56.287 -0.284 0.000 0.920 169 K CB 1.229 33.590 32.500 -0.232 0.000 1.033 169 K HN 0.575 nan 8.250 nan 0.000 0.478 170 L N 2.022 123.020 121.223 -0.375 0.000 2.297 170 L HA 0.142 4.484 4.340 0.004 0.000 0.277 170 L C -0.609 176.015 176.870 -0.410 0.000 1.040 170 L CA -0.157 54.419 54.840 -0.440 0.000 0.867 170 L CB 0.879 42.705 42.059 -0.389 0.000 1.244 170 L HN 0.494 nan 8.230 nan 0.000 0.433 171 Q N 6.474 125.942 119.800 -0.552 0.000 2.314 171 Q HA 0.347 4.690 4.340 0.004 0.000 0.257 171 Q C -2.321 173.526 176.000 -0.255 0.000 0.975 171 Q CA -1.853 53.709 55.803 -0.401 0.000 0.933 171 Q CB 1.143 29.585 28.738 -0.494 0.000 1.195 171 Q HN 0.368 nan 8.270 nan 0.000 0.426 172 P HA 0.143 nan 4.420 nan 0.000 0.271 172 P C -1.063 176.142 177.300 -0.160 0.000 1.220 172 P CA 0.260 63.282 63.100 -0.130 0.000 0.768 172 P CB 0.552 32.206 31.700 -0.077 0.000 0.848 173 L N 2.336 123.386 121.223 -0.288 0.000 2.431 173 L HA 0.336 4.678 4.340 0.004 0.000 0.266 173 L C 0.055 176.618 176.870 -0.512 0.000 0.978 173 L CA -0.931 53.657 54.840 -0.421 0.000 0.822 173 L CB 2.346 44.031 42.059 -0.623 0.000 1.310 173 L HN 0.201 nan 8.230 nan 0.000 0.409 174 D N 1.881 122.106 120.400 -0.292 0.000 2.398 174 D HA 0.061 4.703 4.640 0.004 0.000 0.250 174 D C 0.558 176.782 176.300 -0.126 0.000 1.287 174 D CA 0.253 54.156 54.000 -0.162 0.000 0.992 174 D CB 0.357 41.113 40.800 -0.073 0.000 1.071 174 D HN 0.208 nan 8.370 nan 0.000 0.514 175 F N 2.223 122.193 119.950 0.032 0.000 2.293 175 F HA 0.058 4.587 4.527 0.003 0.000 0.297 175 F C 2.228 178.039 175.800 0.019 0.000 1.089 175 F CA 0.492 58.507 58.000 0.025 0.000 1.377 175 F CB -0.146 38.874 39.000 0.032 0.000 1.051 175 F HN 0.277 nan 8.300 nan 0.000 0.511 176 K N 0.152 120.664 120.400 0.186 0.000 2.026 176 K HA -0.147 4.175 4.320 0.004 0.000 0.208 176 K C 1.724 178.370 176.600 0.076 0.000 1.048 176 K CA 1.654 58.008 56.287 0.111 0.000 0.929 176 K CB -0.172 32.375 32.500 0.078 0.000 0.713 176 K HN 0.297 nan 8.250 nan 0.000 0.439 177 E N -0.142 120.092 120.200 0.057 0.000 2.244 177 E HA 0.042 4.394 4.350 0.004 0.000 0.196 177 E C 0.475 177.098 176.600 0.038 0.000 0.939 177 E CA 0.321 56.744 56.400 0.038 0.000 0.884 177 E CB 0.261 29.974 29.700 0.021 0.000 0.850 177 E HN 0.198 nan 8.360 nan 0.000 0.481 178 N N 0.864 119.588 118.700 0.041 0.000 2.818 178 N HA 0.281 5.023 4.740 0.004 0.000 0.301 178 N C 0.396 175.947 175.510 0.068 0.000 1.821 178 N CA 0.077 53.148 53.050 0.035 0.000 0.930 178 N CB 1.389 39.880 38.487 0.007 0.000 1.263 178 N HN 0.025 nan 8.380 nan 0.000 0.487 179 A N 0.674 123.556 122.820 0.105 0.000 1.865 179 A HA -0.222 4.100 4.320 0.004 0.000 0.217 179 A C 2.097 179.747 177.584 0.110 0.000 1.191 179 A CA 1.649 53.779 52.037 0.156 0.000 0.623 179 A CB -0.205 18.862 19.000 0.112 0.000 0.826 179 A HN 0.402 nan 8.150 nan 0.000 0.444 180 E N -0.161 120.074 120.200 0.058 0.000 2.106 180 E HA -0.226 4.126 4.350 0.004 0.000 0.192 180 E C 2.108 178.721 176.600 0.023 0.000 0.984 180 E CA 1.775 58.194 56.400 0.032 0.000 0.806 180 E CB -0.402 29.308 29.700 0.018 0.000 0.750 180 E HN 0.714 nan 8.360 nan 0.000 0.458 181 Q N -0.386 119.426 119.800 0.021 0.000 2.119 181 Q HA -0.115 4.227 4.340 0.004 0.000 0.201 181 Q C 2.007 178.007 176.000 0.000 0.000 0.972 181 Q CA 1.712 57.519 55.803 0.006 0.000 0.847 181 Q CB -0.062 28.675 28.738 -0.001 0.000 0.903 181 Q HN 0.265 nan 8.270 nan 0.000 0.433 182 S N 0.414 116.126 115.700 0.019 0.000 2.356 182 S HA -0.150 4.322 4.470 0.004 0.000 0.223 182 S C 1.774 176.392 174.600 0.031 0.000 1.032 182 S CA 1.077 59.284 58.200 0.013 0.000 1.005 182 S CB -0.320 62.923 63.200 0.072 0.000 0.867 182 S HN 0.373 nan 8.310 nan 0.000 0.449 183 R N 1.247 121.783 120.500 0.059 0.000 2.083 183 R HA -0.145 4.197 4.340 0.004 0.000 0.237 183 R C 2.452 178.728 176.300 -0.040 0.000 1.137 183 R CA 1.543 57.642 56.100 -0.001 0.000 0.951 183 R CB -0.611 29.687 30.300 -0.004 0.000 0.851 183 R HN 0.406 nan 8.270 nan 0.000 0.434 184 A N 0.672 123.478 122.820 -0.024 0.000 1.908 184 A HA -0.163 4.159 4.320 0.004 0.000 0.218 184 A C 2.364 179.933 177.584 -0.024 0.000 1.181 184 A CA 1.919 53.942 52.037 -0.024 0.000 0.627 184 A CB -0.779 18.213 19.000 -0.014 0.000 0.818 184 A HN 0.555 nan 8.150 nan 0.000 0.445 185 A N 0.056 122.860 122.820 -0.027 0.000 1.883 185 A HA -0.132 4.190 4.320 0.004 0.000 0.217 185 A C 2.123 179.682 177.584 -0.042 0.000 1.186 185 A CA 1.663 53.691 52.037 -0.015 0.000 0.624 185 A CB -0.670 18.320 19.000 -0.017 0.000 0.822 185 A HN 0.540 nan 8.150 nan 0.000 0.444 186 I N -0.028 120.419 120.570 -0.205 0.000 2.252 186 I HA -0.240 3.932 4.170 0.004 0.000 0.245 186 I C 1.979 178.044 176.117 -0.086 0.000 1.102 186 I CA 1.180 62.245 61.300 -0.392 0.000 1.385 186 I CB -0.586 37.042 38.000 -0.620 0.000 1.064 186 I HN 0.289 nan 8.210 nan 0.000 0.414 187 N N 1.178 119.845 118.700 -0.055 0.000 2.166 187 N HA -0.196 4.546 4.740 0.004 0.000 0.186 187 N C 1.824 177.340 175.510 0.010 0.000 1.019 187 N CA 1.151 54.191 53.050 -0.016 0.000 0.856 187 N CB -0.297 38.169 38.487 -0.035 0.000 0.993 187 N HN 0.238 nan 8.380 nan 0.000 0.426 188 K N 0.211 120.626 120.400 0.025 0.000 2.148 188 K HA -0.095 4.227 4.320 0.004 0.000 0.204 188 K C 1.830 178.471 176.600 0.068 0.000 1.050 188 K CA 0.640 56.945 56.287 0.029 0.000 0.942 188 K CB -0.466 32.052 32.500 0.030 0.000 0.724 188 K HN 0.219 nan 8.250 nan 0.000 0.446 189 W N 0.076 121.365 121.300 -0.018 0.000 2.355 189 W HA -0.155 4.507 4.660 0.004 0.000 0.309 189 W C 1.581 178.111 176.519 0.017 0.000 1.206 189 W CA 1.580 58.946 57.345 0.036 0.000 1.284 189 W CB -0.382 29.176 29.460 0.163 0.000 1.145 189 W HN -0.127 nan 8.180 nan 0.000 0.502 190 V N 0.189 120.174 119.914 0.118 0.000 2.343 190 V HA -0.337 3.785 4.120 0.004 0.000 0.247 190 V C 2.516 178.507 176.094 -0.172 0.000 1.051 190 V CA 2.200 64.465 62.300 -0.059 0.000 1.036 190 V CB -1.442 30.429 31.823 0.079 0.000 0.654 190 V HN 0.352 nan 8.190 nan 0.000 0.451 191 S N 0.292 115.918 115.700 -0.124 0.000 2.370 191 S HA -0.290 4.183 4.470 0.004 0.000 0.226 191 S C 2.093 176.563 174.600 -0.216 0.000 1.033 191 S CA 2.072 60.184 58.200 -0.147 0.000 1.011 191 S CB -0.678 62.462 63.200 -0.100 0.000 0.852 191 S HN 0.721 nan 8.310 nan 0.000 0.457 192 N N 0.556 119.105 118.700 -0.252 0.000 2.104 192 N HA -0.119 4.623 4.740 0.004 0.000 0.190 192 N C 1.207 176.484 175.510 -0.388 0.000 1.024 192 N CA 1.124 53.995 53.050 -0.298 0.000 0.853 192 N CB -0.155 38.166 38.487 -0.276 0.000 1.008 192 N HN 0.335 nan 8.380 nan 0.000 0.424 193 K N 0.037 120.125 120.400 -0.519 0.000 2.459 193 K HA 0.022 4.344 4.320 0.004 0.000 0.193 193 K C 1.198 177.590 176.600 -0.346 0.000 1.030 193 K CA 0.773 56.763 56.287 -0.496 0.000 1.026 193 K CB 0.153 32.211 32.500 -0.736 0.000 0.809 193 K HN 0.428 nan 8.250 nan 0.000 0.504 194 T N -1.950 112.422 114.554 -0.303 0.000 3.132 194 T HA 0.163 4.516 4.350 0.004 0.000 0.274 194 T C 0.020 174.500 174.700 -0.366 0.000 1.011 194 T CA -0.367 61.612 62.100 -0.203 0.000 0.899 194 T CB 0.268 69.109 68.868 -0.045 0.000 1.089 194 T HN 0.011 nan 8.240 nan 0.000 0.543 195 E N 0.655 120.575 120.200 -0.468 0.000 2.637 195 E HA -0.225 4.127 4.350 0.004 0.000 0.265 195 E C 1.130 177.558 176.600 -0.285 0.000 1.073 195 E CA 0.924 57.065 56.400 -0.432 0.000 0.778 195 E CB -1.974 27.350 29.700 -0.627 0.000 1.362 195 E HN 1.147 nan 8.360 nan 0.000 0.413 196 G N -0.363 108.293 108.800 -0.240 0.000 2.179 196 G HA2 -0.412 3.550 3.960 0.004 0.000 0.260 196 G HA3 -0.412 3.550 3.960 0.004 0.000 0.260 196 G C 0.961 175.718 174.900 -0.239 0.000 0.977 196 G CA 0.805 45.785 45.100 -0.200 0.000 0.641 196 G HN 0.264 nan 8.290 nan 0.000 0.533 197 R N -0.077 120.234 120.500 -0.315 0.000 2.075 197 R HA 0.267 4.610 4.340 0.004 0.000 0.226 197 R C 1.409 177.569 176.300 -0.232 0.000 1.114 197 R CA 1.003 56.800 56.100 -0.505 0.000 0.972 197 R CB -0.054 29.817 30.300 -0.715 0.000 0.869 197 R HN 0.467 nan 8.270 nan 0.000 0.437 198 I N 0.773 121.271 120.570 -0.121 0.000 2.330 198 I HA 0.203 4.375 4.170 0.004 0.000 0.286 198 I C 0.413 176.498 176.117 -0.054 0.000 1.025 198 I CA 0.241 61.516 61.300 -0.042 0.000 1.197 198 I CB 1.348 39.342 38.000 -0.010 0.000 1.358 198 I HN -0.000 nan 8.210 nan 0.000 0.467 199 T N 3.170 117.702 114.554 -0.037 0.000 2.959 199 T HA 0.061 4.413 4.350 0.004 0.000 0.254 199 T C 0.232 174.914 174.700 -0.031 0.000 1.003 199 T CA 0.273 62.350 62.100 -0.039 0.000 0.950 199 T CB 0.256 69.101 68.868 -0.038 0.000 1.090 199 T HN 0.702 nan 8.240 nan 0.000 0.503 200 D N 0.584 120.968 120.400 -0.026 0.000 2.992 200 D HA 0.203 4.845 4.640 0.004 0.000 0.372 200 D C 1.261 177.528 176.300 -0.054 0.000 1.374 200 D CA -0.312 53.663 54.000 -0.042 0.000 0.769 200 D CB -0.703 40.074 40.800 -0.037 0.000 1.215 200 D HN 0.148 nan 8.370 nan 0.000 0.473 201 V N -0.755 119.138 119.914 -0.036 0.000 2.220 201 V HA -0.196 3.926 4.120 0.004 0.000 0.250 201 V C 1.322 177.369 176.094 -0.078 0.000 1.056 201 V CA 0.854 63.142 62.300 -0.020 0.000 1.016 201 V CB -0.796 31.043 31.823 0.026 0.000 0.639 201 V HN 0.385 nan 8.190 nan 0.000 0.446 202 I N 3.335 123.842 120.570 -0.105 0.000 2.452 202 I HA 0.269 4.441 4.170 0.004 0.000 0.287 202 I C -2.154 173.771 176.117 -0.320 0.000 1.079 202 I CA -2.400 58.752 61.300 -0.246 0.000 1.387 202 I CB -0.184 37.745 38.000 -0.119 0.000 1.404 202 I HN 0.250 nan 8.210 nan 0.000 0.522 203 P HA 0.087 nan 4.420 nan 0.000 0.274 203 P C -0.036 177.120 177.300 -0.240 0.000 1.246 203 P CA -0.495 62.380 63.100 -0.374 0.000 0.795 203 P CB 0.648 32.063 31.700 -0.474 0.000 1.006 204 S N 0.189 115.807 115.700 -0.137 0.000 2.549 204 S HA 0.014 4.486 4.470 0.004 0.000 0.286 204 S C 0.302 174.868 174.600 -0.058 0.000 1.314 204 S CA 0.297 58.451 58.200 -0.077 0.000 1.062 204 S CB -0.982 62.192 63.200 -0.044 0.000 0.865 204 S HN 0.481 nan 8.310 nan 0.000 0.498 205 E N 1.105 121.286 120.200 -0.032 0.000 3.070 205 E HA -0.267 4.085 4.350 0.004 0.000 0.285 205 E C 0.674 177.280 176.600 0.009 0.000 0.972 205 E CA 0.783 57.180 56.400 -0.005 0.000 0.915 205 E CB -1.836 27.870 29.700 0.010 0.000 1.466 205 E HN 0.647 nan 8.360 nan 0.000 0.432 206 A N -0.147 122.666 122.820 -0.010 0.000 2.030 206 A HA 0.232 4.554 4.320 0.004 0.000 0.215 206 A C 0.940 178.547 177.584 0.039 0.000 1.164 206 A CA 0.417 52.491 52.037 0.061 0.000 0.697 206 A CB 0.385 19.406 19.000 0.034 0.000 0.827 206 A HN 0.247 nan 8.150 nan 0.000 0.457 207 I N 1.948 122.510 120.570 -0.014 0.000 2.321 207 I HA 0.255 4.427 4.170 0.004 0.000 0.291 207 I C -0.388 175.715 176.117 -0.023 0.000 0.998 207 I CA -0.709 60.552 61.300 -0.065 0.000 1.227 207 I CB 1.274 39.235 38.000 -0.065 0.000 1.368 207 I HN 0.476 nan 8.210 nan 0.000 0.466 208 N N 4.199 122.877 118.700 -0.037 0.000 3.201 208 N HA 0.209 4.951 4.740 0.004 0.000 0.344 208 N C 0.485 176.010 175.510 0.026 0.000 1.465 208 N CA -0.861 52.195 53.050 0.009 0.000 0.731 208 N CB 0.181 38.678 38.487 0.017 0.000 1.677 208 N HN 0.548 nan 8.380 nan 0.000 0.631 209 E N -0.426 119.801 120.200 0.045 0.000 2.160 209 E HA -0.122 4.230 4.350 0.004 0.000 0.195 209 E C 0.981 177.616 176.600 0.058 0.000 0.991 209 E CA 1.325 57.762 56.400 0.063 0.000 0.810 209 E CB -0.546 29.184 29.700 0.050 0.000 0.742 209 E HN 0.544 nan 8.360 nan 0.000 0.466 210 L N 1.324 122.563 121.223 0.027 0.000 2.592 210 L HA 0.160 4.502 4.340 0.004 0.000 0.227 210 L C 0.331 177.181 176.870 -0.034 0.000 1.127 210 L CA -0.212 54.638 54.840 0.016 0.000 0.884 210 L CB -0.215 41.860 42.059 0.027 0.000 1.065 210 L HN -0.074 nan 8.230 nan 0.000 0.457 211 T N 0.468 114.964 114.554 -0.098 0.000 2.784 211 T HA 0.071 4.423 4.350 0.004 0.000 0.291 211 T C 1.385 175.975 174.700 -0.183 0.000 0.942 211 T CA -0.078 61.856 62.100 -0.278 0.000 1.161 211 T CB 2.007 70.509 68.868 -0.611 0.000 0.885 211 T HN -0.087 nan 8.240 nan 0.000 0.534 212 V N 3.729 123.581 119.914 -0.103 0.000 2.379 212 V HA 0.229 4.351 4.120 0.004 0.000 0.243 212 V C 0.447 176.679 176.094 0.229 0.000 1.035 212 V CA 0.851 63.205 62.300 0.091 0.000 1.035 212 V CB -0.152 31.691 31.823 0.034 0.000 0.673 212 V HN 0.697 nan 8.190 nan 0.000 0.457 213 L N -1.001 120.243 121.223 0.034 0.000 2.556 213 L HA 0.613 4.955 4.340 0.004 0.000 0.257 213 L C -1.503 175.342 176.870 -0.041 0.000 0.955 213 L CA -0.304 54.598 54.840 0.104 0.000 0.850 213 L CB 2.272 44.412 42.059 0.136 0.000 1.398 213 L HN -0.182 nan 8.230 nan 0.000 0.412 214 V N 5.046 124.999 119.914 0.066 0.000 2.376 214 V HA 0.478 4.600 4.120 0.004 0.000 0.287 214 V C -0.544 175.605 176.094 0.092 0.000 1.015 214 V CA -0.401 61.922 62.300 0.038 0.000 0.834 214 V CB 1.334 33.191 31.823 0.056 0.000 1.001 214 V HN 0.586 nan 8.190 nan 0.000 0.428 215 L N 6.096 127.306 121.223 -0.022 0.000 2.265 215 L HA 0.583 4.925 4.340 0.004 0.000 0.288 215 L C -0.140 176.714 176.870 -0.027 0.000 1.058 215 L CA 0.062 54.866 54.840 -0.060 0.000 0.809 215 L CB 1.383 43.343 42.059 -0.164 0.000 1.179 215 L HN 0.395 nan 8.230 nan 0.000 0.429 216 V N 2.795 122.734 119.914 0.043 0.000 2.604 216 V HA 0.526 4.648 4.120 0.004 0.000 0.305 216 V C -0.382 175.782 176.094 0.117 0.000 1.043 216 V CA -0.748 61.630 62.300 0.130 0.000 0.888 216 V CB 2.013 34.024 31.823 0.313 0.000 0.995 216 V HN 0.812 nan 8.190 nan 0.000 0.429 217 N N 1.853 120.624 118.700 0.118 0.000 2.292 217 N HA 0.838 5.580 4.740 0.004 0.000 0.303 217 N C -0.920 174.673 175.510 0.140 0.000 1.140 217 N CA -0.237 52.877 53.050 0.107 0.000 0.788 217 N CB 2.409 40.920 38.487 0.039 0.000 1.361 217 N HN 0.889 nan 8.380 nan 0.000 0.489 218 T N -0.094 114.524 114.554 0.106 0.000 2.993 218 T HA 0.580 4.933 4.350 0.004 0.000 0.312 218 T C -0.750 173.984 174.700 0.056 0.000 1.115 218 T CA -0.654 61.490 62.100 0.073 0.000 1.027 218 T CB 0.413 69.282 68.868 0.002 0.000 1.116 218 T HN 0.350 nan 8.240 nan 0.000 0.464 219 I N 2.251 122.901 120.570 0.134 0.000 2.608 219 I HA 0.567 4.739 4.170 0.004 0.000 0.295 219 I C -1.542 174.803 176.117 0.380 0.000 1.049 219 I CA -1.185 60.231 61.300 0.194 0.000 1.063 219 I CB 2.413 40.515 38.000 0.171 0.000 1.248 219 I HN 0.769 nan 8.210 nan 0.000 0.424 220 Y N 6.570 127.012 120.300 0.235 0.000 2.361 220 Y HA 0.598 5.151 4.550 0.004 0.000 0.337 220 Y C -1.698 174.398 175.900 0.326 0.000 0.965 220 Y CA -1.028 57.213 58.100 0.235 0.000 1.091 220 Y CB 1.609 40.101 38.460 0.053 0.000 1.182 220 Y HN 0.443 nan 8.280 nan 0.000 0.450 221 F N 6.326 125.973 119.950 -0.504 0.000 2.532 221 F HA 0.713 5.242 4.527 0.003 0.000 0.321 221 F C -1.655 173.683 175.800 -0.769 0.000 1.089 221 F CA -0.843 56.912 58.000 -0.410 0.000 0.926 221 F CB 1.605 40.561 39.000 -0.073 0.000 1.168 221 F HN 0.436 nan 8.300 nan 0.000 0.459 222 K N 3.847 123.336 120.400 -1.517 0.000 2.656 222 K HA 0.630 4.952 4.320 0.004 0.000 0.253 222 K C -1.193 174.580 176.600 -1.378 0.000 1.002 222 K CA -0.381 55.159 56.287 -1.245 0.000 0.880 222 K CB 1.411 33.621 32.500 -0.483 0.000 1.232 222 K HN 0.925 nan 8.250 nan 0.000 0.456 223 G N 3.205 111.088 108.800 -1.527 0.000 2.473 223 G HA2 0.645 4.607 3.960 0.004 0.000 0.321 223 G HA3 0.645 4.607 3.960 0.004 0.000 0.321 223 G C -1.343 173.390 174.900 -0.278 0.000 1.200 223 G CA -0.826 43.748 45.100 -0.877 0.000 0.963 223 G HN 0.465 nan 8.290 nan 0.000 0.483 224 L N 0.454 121.688 121.223 0.019 0.000 2.317 224 L HA 0.402 4.745 4.340 0.004 0.000 0.281 224 L C -0.372 176.671 176.870 0.288 0.000 1.024 224 L CA -0.837 54.054 54.840 0.084 0.000 0.810 224 L CB 1.696 43.804 42.059 0.082 0.000 1.240 224 L HN 0.605 nan 8.230 nan 0.000 0.427 225 W N 3.191 124.647 121.300 0.259 0.000 2.181 225 W HA 0.068 4.732 4.660 0.007 0.000 0.335 225 W C 1.449 178.011 176.519 0.071 0.000 1.310 225 W CA -0.288 57.120 57.345 0.103 0.000 1.226 225 W CB 0.746 30.226 29.460 0.033 0.000 1.155 225 W HN 0.578 nan 8.180 nan 0.000 0.565 226 K N 0.843 121.437 120.400 0.323 0.000 2.057 226 K HA -0.091 4.231 4.320 0.004 0.000 0.206 226 K C 0.105 176.755 176.600 0.085 0.000 1.050 226 K CA 1.142 57.528 56.287 0.166 0.000 0.935 226 K CB -0.045 32.523 32.500 0.113 0.000 0.715 226 K HN 0.342 nan 8.250 nan 0.000 0.439 227 S N 1.937 117.660 115.700 0.038 0.000 2.669 227 S HA 0.211 4.684 4.470 0.004 0.000 0.315 227 S C -0.973 173.542 174.600 -0.143 0.000 1.106 227 S CA -1.048 57.111 58.200 -0.069 0.000 1.107 227 S CB 1.489 64.575 63.200 -0.190 0.000 0.990 227 S HN 0.264 nan 8.310 nan 0.000 0.471 228 K N 1.479 121.867 120.400 -0.020 0.000 2.107 228 K HA 0.559 4.881 4.320 0.004 0.000 0.251 228 K C -1.123 175.374 176.600 -0.171 0.000 1.012 228 K CA -0.516 55.797 56.287 0.043 0.000 0.920 228 K CB 0.361 33.008 32.500 0.244 0.000 1.033 228 K HN 0.337 nan 8.250 nan 0.000 0.478 229 F N 0.153 120.152 119.950 0.082 0.000 2.397 229 F HA 0.262 4.790 4.527 0.002 0.000 0.331 229 F C 0.807 176.656 175.800 0.082 0.000 1.090 229 F CA -0.763 57.258 58.000 0.035 0.000 1.065 229 F CB 1.855 40.862 39.000 0.012 0.000 1.184 229 F HN 0.536 nan 8.300 nan 0.000 0.499 230 S N 2.411 118.258 115.700 0.245 0.000 2.480 230 S HA 0.360 4.832 4.470 0.004 0.000 0.286 230 S C -1.761 172.940 174.600 0.167 0.000 1.180 230 S CA -1.667 56.638 58.200 0.174 0.000 1.075 230 S CB 1.174 64.450 63.200 0.126 0.000 0.996 230 S HN 0.309 nan 8.310 nan 0.000 0.487 231 P HA -0.108 nan 4.420 nan 0.000 0.219 231 P C 1.222 178.570 177.300 0.080 0.000 1.146 231 P CA 0.819 63.980 63.100 0.101 0.000 0.808 231 P CB 0.111 31.861 31.700 0.084 0.000 0.779 232 E N -0.132 120.112 120.200 0.075 0.000 2.114 232 E HA -0.242 4.111 4.350 0.004 0.000 0.199 232 E C 1.213 177.845 176.600 0.053 0.000 1.008 232 E CA 1.301 57.736 56.400 0.057 0.000 0.810 232 E CB -0.240 29.493 29.700 0.055 0.000 0.739 232 E HN 0.206 nan 8.360 nan 0.000 0.456 233 N N -0.029 118.723 118.700 0.085 0.000 2.463 233 N HA -0.029 4.713 4.740 0.004 0.000 0.181 233 N C -0.106 175.450 175.510 0.077 0.000 1.078 233 N CA 0.405 53.502 53.050 0.078 0.000 0.902 233 N CB 0.150 38.765 38.487 0.214 0.000 0.970 233 N HN -0.019 nan 8.380 nan 0.000 0.451 234 T N 1.782 116.386 114.554 0.084 0.000 2.870 234 T HA 0.243 4.595 4.350 0.004 0.000 0.300 234 T C 0.477 175.202 174.700 0.042 0.000 0.989 234 T CA 0.200 62.339 62.100 0.064 0.000 1.139 234 T CB 0.845 69.746 68.868 0.055 0.000 0.920 234 T HN 0.041 nan 8.240 nan 0.000 0.537 235 R N 1.676 122.201 120.500 0.043 0.000 2.744 235 R HA 0.434 4.776 4.340 0.004 0.000 0.279 235 R C -0.513 175.811 176.300 0.039 0.000 0.977 235 R CA -0.998 55.121 56.100 0.033 0.000 0.906 235 R CB 1.322 31.637 30.300 0.024 0.000 1.197 235 R HN 0.315 nan 8.270 nan 0.000 0.463 236 K N 2.208 122.628 120.400 0.033 0.000 2.185 236 K HA 0.203 4.525 4.320 0.004 0.000 0.271 236 K C -0.476 176.150 176.600 0.042 0.000 1.013 236 K CA -0.063 56.245 56.287 0.036 0.000 0.943 236 K CB 1.399 33.916 32.500 0.028 0.000 0.998 236 K HN 0.790 nan 8.250 nan 0.000 0.468 237 E N 1.869 122.102 120.200 0.054 0.000 2.390 237 E HA 0.236 4.589 4.350 0.004 0.000 0.280 237 E C -1.183 175.470 176.600 0.088 0.000 0.992 237 E CA -0.747 55.694 56.400 0.068 0.000 0.790 237 E CB 0.846 30.589 29.700 0.071 0.000 1.248 237 E HN 0.286 nan 8.360 nan 0.000 0.447 238 L N 2.850 124.130 121.223 0.095 0.000 2.367 238 L HA 0.350 4.692 4.340 0.004 0.000 0.275 238 L C -0.567 176.390 176.870 0.146 0.000 1.129 238 L CA -0.465 54.419 54.840 0.074 0.000 0.839 238 L CB 0.310 42.389 42.059 0.035 0.000 1.133 238 L HN 0.538 nan 8.230 nan 0.000 0.453 239 F N 3.521 123.427 119.950 -0.075 0.000 2.427 239 F HA 0.369 4.898 4.527 0.003 0.000 0.346 239 F C -0.732 174.992 175.800 -0.127 0.000 1.120 239 F CA -0.546 57.446 58.000 -0.013 0.000 1.033 239 F CB 0.834 39.820 39.000 -0.023 0.000 1.126 239 F HN 0.188 nan 8.300 nan 0.000 0.462 240 Y N 6.010 126.031 120.300 -0.464 0.000 2.404 240 Y HA 0.328 4.880 4.550 0.004 0.000 0.344 240 Y C 0.349 176.079 175.900 -0.282 0.000 0.970 240 Y CA -0.664 57.277 58.100 -0.265 0.000 1.180 240 Y CB 0.725 39.052 38.460 -0.221 0.000 1.138 240 Y HN 0.442 nan 8.280 nan 0.000 0.510 241 K N 1.622 122.048 120.400 0.044 0.000 2.230 241 K HA 0.281 4.603 4.320 0.004 0.000 0.253 241 K C 1.224 177.863 176.600 0.065 0.000 1.008 241 K CA 0.281 56.638 56.287 0.118 0.000 0.910 241 K CB 0.619 33.201 32.500 0.137 0.000 0.994 241 K HN 0.788 nan 8.250 nan 0.000 0.495 242 A N 2.048 124.909 122.820 0.069 0.000 1.893 242 A HA -0.299 4.023 4.320 0.004 0.000 0.222 242 A C 1.552 179.156 177.584 0.032 0.000 1.309 242 A CA 2.701 54.763 52.037 0.041 0.000 0.681 242 A CB -0.561 18.465 19.000 0.043 0.000 0.842 242 A HN 1.010 nan 8.150 nan 0.000 0.468 243 D N -2.811 117.611 120.400 0.037 0.000 2.448 243 D HA 0.203 4.845 4.640 0.004 0.000 0.256 243 D C 1.133 177.458 176.300 0.041 0.000 1.108 243 D CA 0.638 54.658 54.000 0.033 0.000 0.848 243 D CB -0.998 39.815 40.800 0.023 0.000 1.281 243 D HN 0.464 nan 8.370 nan 0.000 0.509 244 G N 0.714 109.540 108.800 0.043 0.000 2.590 244 G HA2 0.335 4.297 3.960 0.004 0.000 0.276 244 G HA3 0.335 4.297 3.960 0.004 0.000 0.276 244 G C 0.622 175.543 174.900 0.035 0.000 1.337 244 G CA 0.496 45.618 45.100 0.036 0.000 1.030 244 G HN 0.442 nan 8.290 nan 0.000 0.534 245 E N -1.236 118.969 120.200 0.008 0.000 4.599 245 E HA 0.488 4.841 4.350 0.004 0.000 0.511 245 E C 0.735 177.255 176.600 -0.133 0.000 1.366 245 E CA 0.465 56.846 56.400 -0.031 0.000 3.281 245 E CB -0.417 29.263 29.700 -0.034 0.000 1.717 245 E HN 0.693 nan 8.360 nan 0.000 0.617 246 S N -2.231 113.325 115.700 -0.241 0.000 2.607 246 S HA 0.639 5.111 4.470 0.004 0.000 0.303 246 S C -0.594 173.897 174.600 -0.181 0.000 1.086 246 S CA -0.092 57.847 58.200 -0.436 0.000 0.995 246 S CB 0.569 63.356 63.200 -0.688 0.000 1.084 246 S HN 1.258 nan 8.310 nan 0.000 0.507 247 c N 0.640 119.177 118.600 -0.105 0.000 3.236 247 c HA 0.855 5.427 4.570 0.004 0.000 0.312 247 c C 0.058 174.146 174.090 -0.003 0.000 1.374 247 c CA -0.967 55.344 56.329 -0.031 0.000 1.455 247 c CB 0.810 43.319 42.510 -0.002 0.000 1.834 247 c HN 0.653 nan 8.230 nan 0.000 0.460 248 S N 0.359 116.058 115.700 -0.003 0.000 2.499 248 S HA 0.736 5.208 4.470 0.004 0.000 0.279 248 S C -0.112 174.494 174.600 0.010 0.000 1.219 248 S CA 0.092 58.299 58.200 0.012 0.000 1.062 248 S CB 0.422 63.626 63.200 0.006 0.000 0.978 248 S HN 1.630 nan 8.310 nan 0.000 0.489 249 A N 3.594 126.433 122.820 0.032 0.000 2.374 249 A HA 0.664 4.986 4.320 0.004 0.000 0.305 249 A C -0.360 177.242 177.584 0.030 0.000 1.053 249 A CA -0.608 51.435 52.037 0.010 0.000 0.726 249 A CB 1.492 20.494 19.000 0.004 0.000 1.229 249 A HN 0.632 nan 8.150 nan 0.000 0.431 250 S N 3.233 118.949 115.700 0.027 0.000 2.400 250 S HA 0.359 4.831 4.470 0.004 0.000 0.295 250 S C -0.035 174.584 174.600 0.030 0.000 1.113 250 S CA -0.244 57.976 58.200 0.033 0.000 1.064 250 S CB -0.174 63.046 63.200 0.033 0.000 0.990 250 S HN 0.596 nan 8.310 nan 0.000 0.502 251 M N 4.716 124.339 119.600 0.039 0.000 2.080 251 M HA 0.346 4.828 4.480 0.004 0.000 0.350 251 M C -0.103 176.214 176.300 0.027 0.000 1.173 251 M CA 0.142 55.465 55.300 0.039 0.000 1.052 251 M CB 0.737 33.392 32.600 0.091 0.000 1.577 251 M HN 0.452 nan 8.290 nan 0.000 0.455 252 M N 2.792 122.347 119.600 -0.074 0.000 2.227 252 M HA 0.373 4.855 4.480 0.004 0.000 0.316 252 M C -0.659 175.626 176.300 -0.025 0.000 1.144 252 M CA -0.291 54.934 55.300 -0.124 0.000 1.121 252 M CB 0.751 33.047 32.600 -0.506 0.000 1.440 252 M HN 0.555 nan 8.290 nan 0.000 0.473 253 Y N 0.957 121.233 120.300 -0.040 0.000 2.553 253 Y HA 0.558 5.109 4.550 0.001 0.000 0.347 253 Y C -1.329 174.646 175.900 0.126 0.000 1.019 253 Y CA -0.629 57.416 58.100 -0.093 0.000 1.032 253 Y CB 1.789 40.143 38.460 -0.177 0.000 1.284 253 Y HN 0.759 nan 8.280 nan 0.000 0.466 254 Q N 3.008 122.355 119.800 -0.756 0.000 2.666 254 Q HA 0.365 4.707 4.340 0.004 0.000 0.276 254 Q C -2.294 173.310 176.000 -0.660 0.000 0.952 254 Q CA -1.016 54.435 55.803 -0.586 0.000 0.850 254 Q CB 1.918 30.440 28.738 -0.361 0.000 1.512 254 Q HN 0.769 nan 8.270 nan 0.000 0.395 255 E N 0.905 120.871 120.200 -0.389 0.000 2.218 255 E HA 0.740 5.092 4.350 0.004 0.000 0.263 255 E C -1.046 175.509 176.600 -0.075 0.000 0.879 255 E CA -0.524 55.748 56.400 -0.215 0.000 0.762 255 E CB 1.586 31.189 29.700 -0.161 0.000 1.166 255 E HN 0.851 nan 8.360 nan 0.000 0.415 256 G N 3.005 111.825 108.800 0.033 0.000 2.634 256 G HA2 0.278 4.240 3.960 0.004 0.000 0.309 256 G HA3 0.278 4.240 3.960 0.004 0.000 0.309 256 G C -1.391 173.394 174.900 -0.192 0.000 1.299 256 G CA -0.867 44.158 45.100 -0.124 0.000 0.798 256 G HN 0.358 nan 8.290 nan 0.000 0.490 257 K N 0.338 120.467 120.400 -0.452 0.000 2.268 257 K HA 0.551 4.873 4.320 0.004 0.000 0.276 257 K C -1.479 174.754 176.600 -0.612 0.000 1.080 257 K CA -0.082 55.993 56.287 -0.354 0.000 0.910 257 K CB 0.817 33.169 32.500 -0.246 0.000 1.163 257 K HN 0.237 nan 8.250 nan 0.000 0.465 258 F N 0.926 120.834 119.950 -0.069 0.000 2.546 258 F HA 0.417 4.944 4.527 0.000 0.000 0.320 258 F C 0.511 176.324 175.800 0.021 0.000 1.076 258 F CA -1.091 56.880 58.000 -0.047 0.000 0.928 258 F CB 1.524 40.475 39.000 -0.082 0.000 1.189 258 F HN 0.142 nan 8.300 nan 0.000 0.465 259 R N 2.258 122.881 120.500 0.206 0.000 2.343 259 R HA 0.207 4.549 4.340 0.004 0.000 0.326 259 R C -1.396 175.033 176.300 0.215 0.000 1.055 259 R CA -0.025 56.170 56.100 0.158 0.000 0.961 259 R CB 0.159 30.524 30.300 0.108 0.000 0.978 259 R HN 0.628 nan 8.270 nan 0.000 0.443 260 Y N 2.053 122.383 120.300 0.050 0.000 2.576 260 Y HA 0.589 5.138 4.550 -0.003 0.000 0.346 260 Y C -1.119 174.781 175.900 0.000 0.000 1.018 260 Y CA -1.425 56.687 58.100 0.021 0.000 1.050 260 Y CB 1.873 40.345 38.460 0.019 0.000 1.280 260 Y HN 0.484 nan 8.280 nan 0.000 0.474 261 R N 3.122 122.987 120.500 -1.058 0.000 2.579 261 R HA 0.373 4.715 4.340 0.004 0.000 0.260 261 R C -2.256 173.456 176.300 -0.980 0.000 1.103 261 R CA -0.718 54.879 56.100 -0.838 0.000 0.942 261 R CB 1.241 31.333 30.300 -0.347 0.000 1.251 261 R HN 0.839 nan 8.270 nan 0.000 0.450 262 R N 4.525 124.636 120.500 -0.648 0.000 2.215 262 R HA 0.458 4.800 4.340 0.004 0.000 0.336 262 R C 0.046 176.191 176.300 -0.259 0.000 0.996 262 R CA -0.505 55.373 56.100 -0.370 0.000 0.847 262 R CB 0.660 30.881 30.300 -0.131 0.000 1.127 262 R HN 0.555 nan 8.270 nan 0.000 0.465 263 V N 1.882 121.606 119.914 -0.316 0.000 4.175 263 V HA 0.672 4.794 4.120 0.004 0.000 0.272 263 V C 0.527 176.554 176.094 -0.113 0.000 1.171 263 V CA -0.457 61.708 62.300 -0.226 0.000 0.803 263 V CB 0.058 31.644 31.823 -0.394 0.000 1.223 263 V HN 0.768 nan 8.190 nan 0.000 0.413 264 A N -0.386 122.427 122.820 -0.011 0.000 2.511 264 A HA 0.373 4.695 4.320 0.004 0.000 0.242 264 A C 0.731 178.316 177.584 0.002 0.000 1.069 264 A CA 0.733 52.788 52.037 0.030 0.000 0.763 264 A CB -0.897 18.162 19.000 0.098 0.000 1.001 264 A HN 1.169 nan 8.150 nan 0.000 0.498 265 E N 0.457 120.658 120.200 0.003 0.000 3.181 265 E HA -0.241 4.111 4.350 0.004 0.000 0.293 265 E C 0.869 177.458 176.600 -0.018 0.000 0.936 265 E CA 1.014 57.414 56.400 0.000 0.000 0.975 265 E CB -1.886 27.825 29.700 0.019 0.000 1.496 265 E HN 2.338 nan 8.360 nan 0.000 0.429 266 G N 0.022 108.800 108.800 -0.036 0.000 2.143 266 G HA2 -0.332 3.631 3.960 0.004 0.000 0.248 266 G HA3 -0.332 3.631 3.960 0.004 0.000 0.248 266 G C 0.231 175.091 174.900 -0.067 0.000 0.991 266 G CA 0.639 45.715 45.100 -0.040 0.000 0.689 266 G HN 0.235 nan 8.290 nan 0.000 0.522 267 T N 1.467 115.949 114.554 -0.121 0.000 2.779 267 T HA 0.432 4.785 4.350 0.004 0.000 0.296 267 T C 0.458 175.003 174.700 -0.258 0.000 0.938 267 T CA 0.228 62.212 62.100 -0.192 0.000 1.119 267 T CB 1.058 69.756 68.868 -0.283 0.000 0.891 267 T HN 0.421 nan 8.240 nan 0.000 0.526 268 Q N 2.177 121.876 119.800 -0.168 0.000 2.257 268 Q HA 0.497 4.839 4.340 0.004 0.000 0.255 268 Q C -0.855 175.039 176.000 -0.175 0.000 0.920 268 Q CA -0.666 55.065 55.803 -0.120 0.000 0.927 268 Q CB 1.755 30.541 28.738 0.080 0.000 1.229 268 Q HN 0.387 nan 8.270 nan 0.000 0.433 269 V N 4.446 124.200 119.914 -0.267 0.000 2.378 269 V HA 0.385 4.507 4.120 0.004 0.000 0.288 269 V C -0.851 175.226 176.094 -0.028 0.000 1.016 269 V CA -0.724 61.467 62.300 -0.182 0.000 0.840 269 V CB 1.382 33.043 31.823 -0.269 0.000 0.994 269 V HN 0.546 nan 8.190 nan 0.000 0.431 270 L N 4.204 125.474 121.223 0.079 0.000 2.362 270 L HA 0.686 5.028 4.340 0.004 0.000 0.275 270 L C -0.479 176.451 176.870 0.101 0.000 0.998 270 L CA 0.006 54.925 54.840 0.132 0.000 0.820 270 L CB 1.962 44.067 42.059 0.077 0.000 1.270 270 L HN 0.699 nan 8.230 nan 0.000 0.415 271 E N 4.607 124.881 120.200 0.123 0.000 2.158 271 E HA 0.478 4.830 4.350 0.004 0.000 0.271 271 E C -1.594 175.093 176.600 0.145 0.000 0.911 271 E CA -0.611 55.872 56.400 0.139 0.000 0.767 271 E CB 1.246 31.033 29.700 0.145 0.000 1.120 271 E HN 0.696 nan 8.360 nan 0.000 0.405 272 L N 7.259 128.544 121.223 0.103 0.000 2.318 272 L HA 0.424 4.766 4.340 0.004 0.000 0.277 272 L C -2.214 174.711 176.870 0.091 0.000 1.008 272 L CA -2.007 52.859 54.840 0.044 0.000 0.846 272 L CB 1.359 43.273 42.059 -0.242 0.000 1.220 272 L HN 0.362 nan 8.230 nan 0.000 0.423 273 P HA 0.253 nan 4.420 nan 0.000 0.277 273 P C -0.993 176.368 177.300 0.102 0.000 1.240 273 P CA -0.239 62.940 63.100 0.133 0.000 0.798 273 P CB 0.845 32.626 31.700 0.136 0.000 0.979 274 F N 0.359 120.502 119.950 0.321 0.000 2.425 274 F HA 0.325 4.855 4.527 0.005 0.000 0.331 274 F C 1.363 177.281 175.800 0.196 0.000 1.085 274 F CA -0.732 57.438 58.000 0.283 0.000 1.028 274 F CB 0.978 40.145 39.000 0.278 0.000 1.177 274 F HN 0.060 nan 8.300 nan 0.000 0.487 275 K N 1.716 122.328 120.400 0.353 0.000 2.441 275 K HA 0.183 4.505 4.320 0.004 0.000 0.273 275 K C 0.870 177.587 176.600 0.194 0.000 1.090 275 K CA 1.203 57.620 56.287 0.217 0.000 1.158 275 K CB -0.437 32.162 32.500 0.166 0.000 0.847 275 K HN 1.006 nan 8.250 nan 0.000 0.483 276 G N 3.058 111.949 108.800 0.152 0.000 2.316 276 G HA2 -0.258 3.704 3.960 0.004 0.000 0.203 276 G HA3 -0.258 3.704 3.960 0.004 0.000 0.203 276 G C 0.247 175.225 174.900 0.130 0.000 0.999 276 G CA 0.100 45.276 45.100 0.128 0.000 0.649 276 G HN 0.790 nan 8.290 nan 0.000 0.489 277 D N 0.351 120.851 120.400 0.167 0.000 2.946 277 D HA -0.189 4.453 4.640 0.004 0.000 0.202 277 D C 1.301 177.695 176.300 0.158 0.000 1.068 277 D CA 1.972 56.066 54.000 0.158 0.000 1.011 277 D CB -0.942 39.921 40.800 0.105 0.000 1.105 277 D HN 0.682 nan 8.370 nan 0.000 0.425 278 D N 0.448 120.942 120.400 0.157 0.000 2.194 278 D HA -0.061 4.581 4.640 0.004 0.000 0.204 278 D C 0.876 177.272 176.300 0.159 0.000 0.964 278 D CA 0.671 54.751 54.000 0.133 0.000 0.846 278 D CB 0.158 41.023 40.800 0.109 0.000 0.962 278 D HN 0.350 nan 8.370 nan 0.000 0.490 279 I N 0.955 121.662 120.570 0.227 0.000 2.433 279 I HA 0.275 4.447 4.170 0.004 0.000 0.292 279 I C -0.082 176.310 176.117 0.458 0.000 1.001 279 I CA -0.594 60.859 61.300 0.255 0.000 1.119 279 I CB 2.134 40.236 38.000 0.171 0.000 1.289 279 I HN -0.071 nan 8.210 nan 0.000 0.438 280 T N 3.290 118.083 114.554 0.398 0.000 2.906 280 T HA 0.625 4.977 4.350 0.004 0.000 0.295 280 T C -0.624 174.350 174.700 0.456 0.000 1.075 280 T CA -0.905 61.456 62.100 0.435 0.000 1.005 280 T CB 2.154 71.181 68.868 0.264 0.000 1.136 280 T HN 0.568 nan 8.240 nan 0.000 0.498 281 M N 2.673 122.534 119.600 0.436 0.000 2.268 281 M HA 0.656 5.138 4.480 0.004 0.000 0.344 281 M C -1.807 174.692 176.300 0.333 0.000 1.106 281 M CA -0.755 54.812 55.300 0.444 0.000 1.010 281 M CB 1.228 34.163 32.600 0.558 0.000 1.649 281 M HN 0.591 nan 8.290 nan 0.000 0.443 282 V N 6.357 126.486 119.914 0.357 0.000 2.495 282 V HA 0.504 4.626 4.120 0.004 0.000 0.298 282 V C -0.468 175.849 176.094 0.373 0.000 1.031 282 V CA -0.725 61.759 62.300 0.307 0.000 0.871 282 V CB 1.757 33.735 31.823 0.257 0.000 0.988 282 V HN 0.823 nan 8.190 nan 0.000 0.432 283 L N 5.532 126.922 121.223 0.279 0.000 2.322 283 L HA 0.632 4.974 4.340 0.004 0.000 0.281 283 L C -1.027 175.981 176.870 0.230 0.000 1.014 283 L CA -0.573 54.446 54.840 0.299 0.000 0.815 283 L CB 2.006 44.172 42.059 0.178 0.000 1.247 283 L HN 0.492 nan 8.230 nan 0.000 0.421 284 I N 4.616 125.356 120.570 0.282 0.000 2.420 284 I HA 0.319 4.491 4.170 0.004 0.000 0.282 284 I C -0.471 175.744 176.117 0.162 0.000 1.019 284 I CA 0.067 61.461 61.300 0.157 0.000 1.130 284 I CB 1.325 39.444 38.000 0.197 0.000 1.262 284 I HN 0.312 nan 8.210 nan 0.000 0.454 285 L N 8.140 129.402 121.223 0.066 0.000 2.296 285 L HA 0.636 4.978 4.340 0.004 0.000 0.286 285 L C -2.333 174.549 176.870 0.021 0.000 1.023 285 L CA -1.959 52.926 54.840 0.075 0.000 0.812 285 L CB 0.893 42.957 42.059 0.008 0.000 1.223 285 L HN 0.266 nan 8.230 nan 0.000 0.421 286 P HA 0.048 nan 4.420 nan 0.000 0.274 286 P C -0.590 176.717 177.300 0.011 0.000 1.231 286 P CA -0.595 62.521 63.100 0.027 0.000 0.790 286 P CB 0.810 32.544 31.700 0.057 0.000 0.951 287 K N 3.587 123.985 120.400 -0.002 0.000 2.586 287 K HA -0.100 4.222 4.320 0.004 0.000 0.280 287 K C -1.402 175.198 176.600 -0.001 0.000 0.972 287 K CA -0.380 55.903 56.287 -0.006 0.000 1.040 287 K CB -0.408 32.088 32.500 -0.006 0.000 0.870 287 K HN 0.226 nan 8.250 nan 0.000 0.497 288 P HA -0.298 nan 4.420 nan 0.000 0.222 288 P C 1.072 178.364 177.300 -0.013 0.000 1.159 288 P CA 2.662 65.754 63.100 -0.014 0.000 0.920 288 P CB 0.006 31.691 31.700 -0.024 0.000 0.793 289 E N 0.400 120.593 120.200 -0.012 0.000 2.102 289 E HA -0.056 4.296 4.350 0.004 0.000 0.190 289 E C 0.989 177.589 176.600 -0.001 0.000 0.971 289 E CA 0.642 57.035 56.400 -0.012 0.000 0.821 289 E CB -0.878 28.812 29.700 -0.016 0.000 0.777 289 E HN 0.389 nan 8.360 nan 0.000 0.460 290 K N 1.235 121.638 120.400 0.005 0.000 2.286 290 K HA 0.292 4.614 4.320 0.004 0.000 0.256 290 K C 0.639 177.254 176.600 0.026 0.000 0.999 290 K CA 0.390 56.685 56.287 0.014 0.000 0.908 290 K CB 0.908 33.418 32.500 0.017 0.000 0.981 290 K HN 0.400 nan 8.250 nan 0.000 0.500 291 S N 0.458 116.176 115.700 0.030 0.000 2.707 291 S HA 0.166 4.638 4.470 0.004 0.000 0.276 291 S C 0.689 175.323 174.600 0.057 0.000 1.179 291 S CA -0.725 57.500 58.200 0.040 0.000 0.992 291 S CB 0.819 64.037 63.200 0.030 0.000 1.030 291 S HN 0.496 nan 8.310 nan 0.000 0.554 292 L N 1.296 122.561 121.223 0.069 0.000 2.446 292 L HA 0.355 4.697 4.340 0.004 0.000 0.219 292 L C 2.555 179.481 176.870 0.093 0.000 1.116 292 L CA 1.353 56.251 54.840 0.095 0.000 0.844 292 L CB -1.687 40.438 42.059 0.110 0.000 0.970 292 L HN 0.966 nan 8.230 nan 0.000 0.457 293 A N -0.188 122.668 122.820 0.060 0.000 1.915 293 A HA -0.307 4.015 4.320 0.004 0.000 0.220 293 A C 2.353 179.968 177.584 0.051 0.000 1.198 293 A CA 2.240 54.301 52.037 0.041 0.000 0.647 293 A CB -0.414 18.595 19.000 0.016 0.000 0.825 293 A HN 0.450 nan 8.150 nan 0.000 0.456 294 K N -0.752 119.683 120.400 0.059 0.000 1.985 294 K HA -0.062 4.260 4.320 0.004 0.000 0.210 294 K C 1.963 178.627 176.600 0.106 0.000 1.047 294 K CA 1.428 57.755 56.287 0.067 0.000 0.932 294 K CB -0.579 31.961 32.500 0.066 0.000 0.716 294 K HN 0.311 nan 8.250 nan 0.000 0.439 295 V N 2.269 122.272 119.914 0.148 0.000 2.252 295 V HA -0.295 3.827 4.120 0.004 0.000 0.249 295 V C 2.125 178.345 176.094 0.210 0.000 1.056 295 V CA 1.968 64.409 62.300 0.234 0.000 1.022 295 V CB -0.580 31.404 31.823 0.270 0.000 0.641 295 V HN 0.366 nan 8.190 nan 0.000 0.445 296 E N -0.181 120.131 120.200 0.187 0.000 2.085 296 E HA -0.258 4.094 4.350 0.004 0.000 0.194 296 E C 2.354 179.025 176.600 0.118 0.000 0.994 296 E CA 1.210 57.728 56.400 0.198 0.000 0.801 296 E CB -0.238 29.584 29.700 0.203 0.000 0.743 296 E HN 0.389 nan 8.360 nan 0.000 0.453 297 K N 1.636 122.074 120.400 0.064 0.000 2.097 297 K HA -0.177 4.145 4.320 0.004 0.000 0.205 297 K C 1.609 178.218 176.600 0.014 0.000 1.050 297 K CA 1.464 57.760 56.287 0.015 0.000 0.938 297 K CB 0.055 32.556 32.500 0.000 0.000 0.718 297 K HN 0.298 nan 8.250 nan 0.000 0.442 298 E N 0.561 120.782 120.200 0.035 0.000 2.463 298 E HA -0.012 4.340 4.350 0.004 0.000 0.193 298 E C 0.031 176.619 176.600 -0.020 0.000 1.041 298 E CA -0.336 56.069 56.400 0.009 0.000 0.879 298 E CB -0.147 29.567 29.700 0.024 0.000 0.997 298 E HN -0.028 nan 8.360 nan 0.000 0.478 299 L N 3.080 124.314 121.223 0.018 0.000 2.456 299 L HA 0.145 4.487 4.340 0.004 0.000 0.277 299 L C -0.231 176.621 176.870 -0.030 0.000 1.124 299 L CA 0.683 55.524 54.840 0.002 0.000 0.880 299 L CB 0.601 42.731 42.059 0.118 0.000 1.192 299 L HN 0.239 nan 8.230 nan 0.000 0.463 300 T N 1.915 116.406 114.554 -0.106 0.000 2.887 300 T HA 0.577 4.929 4.350 0.004 0.000 0.292 300 T C -2.201 172.419 174.700 -0.134 0.000 1.087 300 T CA -1.687 60.357 62.100 -0.094 0.000 1.009 300 T CB 1.572 70.379 68.868 -0.102 0.000 1.203 300 T HN 0.211 nan 8.240 nan 0.000 0.518 301 P HA -0.050 nan 4.420 nan 0.000 0.215 301 P C 1.090 178.302 177.300 -0.147 0.000 1.153 301 P CA 1.205 64.238 63.100 -0.112 0.000 0.853 301 P CB 0.036 31.689 31.700 -0.078 0.000 0.788 302 E N -0.579 119.537 120.200 -0.140 0.000 2.077 302 E HA -0.119 4.233 4.350 0.004 0.000 0.193 302 E C 2.060 178.519 176.600 -0.234 0.000 0.989 302 E CA 0.896 57.209 56.400 -0.144 0.000 0.800 302 E CB -1.350 28.285 29.700 -0.108 0.000 0.746 302 E HN -0.005 nan 8.360 nan 0.000 0.452 303 V N 1.056 120.768 119.914 -0.337 0.000 2.287 303 V HA -0.285 3.837 4.120 0.004 0.000 0.248 303 V C 2.227 177.807 176.094 -0.857 0.000 1.053 303 V CA 1.751 63.680 62.300 -0.618 0.000 1.027 303 V CB -0.514 30.909 31.823 -0.667 0.000 0.646 303 V HN 0.253 nan 8.190 nan 0.000 0.447 304 L N -0.619 120.243 121.223 -0.602 0.000 2.046 304 L HA -0.243 4.099 4.340 0.004 0.000 0.208 304 L C 2.630 179.384 176.870 -0.194 0.000 1.077 304 L CA 1.813 56.419 54.840 -0.391 0.000 0.747 304 L CB -0.635 41.223 42.059 -0.336 0.000 0.896 304 L HN 0.344 nan 8.230 nan 0.000 0.432 305 Q N 0.424 120.124 119.800 -0.167 0.000 2.124 305 Q HA -0.250 4.092 4.340 0.004 0.000 0.202 305 Q C 2.024 177.995 176.000 -0.048 0.000 0.977 305 Q CA 1.817 57.577 55.803 -0.072 0.000 0.850 305 Q CB -0.110 28.604 28.738 -0.040 0.000 0.901 305 Q HN 0.457 nan 8.270 nan 0.000 0.429 306 E N -1.179 118.955 120.200 -0.110 0.000 2.038 306 E HA -0.207 4.145 4.350 0.004 0.000 0.195 306 E C 1.384 178.032 176.600 0.079 0.000 1.000 306 E CA 1.435 57.801 56.400 -0.056 0.000 0.803 306 E CB -0.253 29.365 29.700 -0.138 0.000 0.750 306 E HN 0.477 nan 8.360 nan 0.000 0.448 307 W N 0.974 122.247 121.300 -0.045 0.000 2.318 307 W HA -0.175 4.489 4.660 0.007 0.000 0.313 307 W C 2.326 178.814 176.519 -0.053 0.000 1.221 307 W CA 0.698 58.010 57.345 -0.055 0.000 1.266 307 W CB -1.210 28.212 29.460 -0.063 0.000 1.150 307 W HN 0.207 nan 8.180 nan 0.000 0.496 308 L N -0.047 121.283 121.223 0.178 0.000 2.042 308 L HA -0.247 4.095 4.340 0.004 0.000 0.210 308 L C 2.067 178.979 176.870 0.069 0.000 1.076 308 L CA 1.584 56.481 54.840 0.095 0.000 0.749 308 L CB -1.020 41.075 42.059 0.060 0.000 0.893 308 L HN -0.115 nan 8.230 nan 0.000 0.432 309 D N -0.199 120.237 120.400 0.061 0.000 2.218 309 D HA -0.197 4.445 4.640 0.004 0.000 0.204 309 D C 2.009 178.334 176.300 0.043 0.000 0.976 309 D CA 1.052 55.078 54.000 0.044 0.000 0.853 309 D CB -0.004 40.817 40.800 0.034 0.000 0.939 309 D HN 0.391 nan 8.370 nan 0.000 0.481 310 E N -0.398 119.837 120.200 0.058 0.000 2.435 310 E HA 0.050 4.402 4.350 0.004 0.000 0.195 310 E C 0.286 176.888 176.600 0.004 0.000 1.029 310 E CA -0.169 56.252 56.400 0.035 0.000 0.865 310 E CB 0.214 29.948 29.700 0.055 0.000 0.833 310 E HN 0.209 nan 8.360 nan 0.000 0.510 311 L N 1.922 123.152 121.223 0.011 0.000 2.499 311 L HA 0.086 4.429 4.340 0.004 0.000 0.273 311 L C 0.124 177.005 176.870 0.018 0.000 1.195 311 L CA 0.762 55.602 54.840 -0.001 0.000 0.882 311 L CB 0.469 42.545 42.059 0.028 0.000 1.133 311 L HN 0.049 nan 8.230 nan 0.000 0.483 312 E N 1.715 121.930 120.200 0.025 0.000 2.288 312 E HA 0.237 4.589 4.350 0.004 0.000 0.268 312 E C -1.023 175.619 176.600 0.071 0.000 0.885 312 E CA -0.832 55.592 56.400 0.040 0.000 0.767 312 E CB 2.339 32.060 29.700 0.035 0.000 1.220 312 E HN 0.499 nan 8.360 nan 0.000 0.427 313 E N 2.775 123.006 120.200 0.051 0.000 2.392 313 E HA 0.223 4.576 4.350 0.004 0.000 0.264 313 E C -0.950 175.684 176.600 0.056 0.000 1.024 313 E CA 0.295 56.722 56.400 0.045 0.000 0.903 313 E CB 0.666 30.369 29.700 0.005 0.000 0.963 313 E HN 0.369 nan 8.360 nan 0.000 0.432 314 M N 4.043 123.680 119.600 0.063 0.000 2.490 314 M HA 0.207 4.689 4.480 0.004 0.000 0.286 314 M C -1.608 174.706 176.300 0.025 0.000 1.185 314 M CA -0.739 54.596 55.300 0.057 0.000 0.912 314 M CB 1.755 34.428 32.600 0.121 0.000 1.744 314 M HN 0.509 nan 8.290 nan 0.000 0.494 315 M N 4.982 124.579 119.600 -0.005 0.000 2.188 315 M HA 0.460 4.942 4.480 0.004 0.000 0.354 315 M C -1.015 175.264 176.300 -0.035 0.000 1.342 315 M CA -0.079 55.208 55.300 -0.022 0.000 1.117 315 M CB 0.052 32.634 32.600 -0.030 0.000 1.670 315 M HN 0.634 nan 8.290 nan 0.000 0.466 316 L N 2.094 123.304 121.223 -0.023 0.000 2.671 316 L HA 0.780 5.122 4.340 0.004 0.000 0.259 316 L C -1.256 175.546 176.870 -0.113 0.000 1.021 316 L CA -0.991 53.788 54.840 -0.103 0.000 0.871 316 L CB 1.447 43.373 42.059 -0.223 0.000 1.472 316 L HN 0.239 nan 8.230 nan 0.000 0.410 317 V N 1.634 121.451 119.914 -0.161 0.000 2.394 317 V HA 0.645 4.767 4.120 0.004 0.000 0.282 317 V C -0.334 175.606 176.094 -0.257 0.000 1.031 317 V CA -0.493 61.669 62.300 -0.230 0.000 0.881 317 V CB 1.776 33.525 31.823 -0.124 0.000 0.982 317 V HN 0.603 nan 8.190 nan 0.000 0.451 318 V N 4.578 124.261 119.914 -0.385 0.000 2.347 318 V HA 0.436 4.558 4.120 0.004 0.000 0.280 318 V C -0.616 175.318 176.094 -0.266 0.000 1.021 318 V CA -0.764 61.343 62.300 -0.323 0.000 0.847 318 V CB 0.920 32.493 31.823 -0.416 0.000 0.990 318 V HN 0.879 nan 8.190 nan 0.000 0.444 319 H N 5.644 124.632 119.070 -0.137 0.000 2.623 319 H HA 0.714 5.271 4.556 0.001 0.000 0.299 319 H C -0.031 175.201 175.328 -0.159 0.000 1.052 319 H CA -0.253 55.749 56.048 -0.077 0.000 1.231 319 H CB 1.339 31.087 29.762 -0.025 0.000 1.389 319 H HN 0.810 nan 8.280 nan 0.000 0.469 320 M N 3.539 123.065 119.600 -0.124 0.000 2.386 320 M HA 0.626 5.108 4.480 0.004 0.000 0.293 320 M C -3.188 173.011 176.300 -0.168 0.000 1.120 320 M CA -2.141 53.045 55.300 -0.191 0.000 0.909 320 M CB 3.210 35.683 32.600 -0.213 0.000 1.661 320 M HN 0.159 nan 8.290 nan 0.000 0.452 321 P HA 0.169 nan 4.420 nan 0.000 0.274 321 P C -1.536 175.881 177.300 0.195 0.000 1.231 321 P CA -0.154 62.960 63.100 0.024 0.000 0.790 321 P CB 0.632 32.304 31.700 -0.047 0.000 0.951 322 R N 3.290 123.878 120.500 0.146 0.000 2.198 322 R HA 0.507 4.849 4.340 0.004 0.000 0.339 322 R C -0.822 175.612 176.300 0.223 0.000 1.020 322 R CA -0.360 55.827 56.100 0.144 0.000 0.864 322 R CB -0.349 29.978 30.300 0.045 0.000 1.105 322 R HN 0.526 nan 8.270 nan 0.000 0.463 323 F N 1.291 121.208 119.950 -0.056 0.000 2.831 323 F HA 0.585 5.114 4.527 0.004 0.000 0.318 323 F C -1.832 173.877 175.800 -0.153 0.000 1.174 323 F CA -1.530 56.413 58.000 -0.095 0.000 0.918 323 F CB 0.954 39.892 39.000 -0.103 0.000 1.364 323 F HN 0.474 nan 8.300 nan 0.000 0.475 324 R N 1.515 121.876 120.500 -0.230 0.000 2.698 324 R HA 0.882 5.224 4.340 0.004 0.000 0.275 324 R C -2.097 174.065 176.300 -0.230 0.000 1.001 324 R CA -0.871 54.944 56.100 -0.476 0.000 0.896 324 R CB 2.483 32.511 30.300 -0.453 0.000 1.218 324 R HN 1.063 nan 8.270 nan 0.000 0.462 325 I N -1.346 118.990 120.570 -0.389 0.000 2.607 325 I HA 0.532 4.704 4.170 0.004 0.000 0.290 325 I C -1.092 174.878 176.117 -0.244 0.000 1.129 325 I CA -0.917 60.266 61.300 -0.194 0.000 1.042 325 I CB 2.635 40.600 38.000 -0.059 0.000 1.242 325 I HN 0.662 nan 8.210 nan 0.000 0.421 326 E N 3.345 123.515 120.200 -0.050 0.000 2.227 326 E HA 0.606 4.958 4.350 0.004 0.000 0.268 326 E C -1.551 175.156 176.600 0.177 0.000 0.907 326 E CA -0.848 55.608 56.400 0.092 0.000 0.786 326 E CB 2.470 32.258 29.700 0.147 0.000 1.191 326 E HN 0.610 nan 8.360 nan 0.000 0.411 327 D N 0.497 121.059 120.400 0.270 0.000 2.970 327 D HA 0.445 5.087 4.640 0.004 0.000 0.230 327 D C -1.410 175.075 176.300 0.308 0.000 1.276 327 D CA -0.332 53.866 54.000 0.330 0.000 0.910 327 D CB 1.765 42.832 40.800 0.446 0.000 1.590 327 D HN 0.520 nan 8.370 nan 0.000 0.551 328 G N 1.732 110.705 108.800 0.289 0.000 2.617 328 G HA2 0.736 4.698 3.960 0.004 0.000 0.306 328 G HA3 0.736 4.698 3.960 0.004 0.000 0.306 328 G C -1.230 173.858 174.900 0.312 0.000 1.360 328 G CA -0.813 44.389 45.100 0.169 0.000 0.983 328 G HN 0.395 nan 8.290 nan 0.000 0.496 329 F N -0.184 119.941 119.950 0.291 0.000 2.770 329 F HA 0.784 5.313 4.527 0.003 0.000 0.313 329 F C -0.377 175.661 175.800 0.398 0.000 1.154 329 F CA -1.495 56.681 58.000 0.293 0.000 0.923 329 F CB 1.192 40.327 39.000 0.225 0.000 1.301 329 F HN 0.615 nan 8.300 nan 0.000 0.449 330 S N 0.610 116.681 115.700 0.618 0.000 2.610 330 S HA 0.598 5.070 4.470 0.004 0.000 0.273 330 S C -0.015 174.858 174.600 0.454 0.000 1.274 330 S CA -0.594 57.846 58.200 0.399 0.000 1.023 330 S CB 0.965 64.327 63.200 0.270 0.000 0.962 330 S HN 0.749 nan 8.310 nan 0.000 0.523 331 L N 3.404 124.809 121.223 0.304 0.000 2.693 331 L HA 0.373 4.715 4.340 0.004 0.000 0.235 331 L C 2.216 179.184 176.870 0.162 0.000 1.127 331 L CA -0.113 54.955 54.840 0.379 0.000 0.914 331 L CB -0.252 42.042 42.059 0.393 0.000 1.193 331 L HN 0.714 nan 8.230 nan 0.000 0.502 332 K N 1.302 121.696 120.400 -0.010 0.000 2.009 332 K HA -0.239 4.083 4.320 0.004 0.000 0.210 332 K C 1.769 178.159 176.600 -0.350 0.000 1.049 332 K CA 2.128 58.186 56.287 -0.382 0.000 0.929 332 K CB 0.151 32.427 32.500 -0.374 0.000 0.714 332 K HN 0.255 nan 8.250 nan 0.000 0.440 333 E N 0.641 120.745 120.200 -0.160 0.000 2.048 333 E HA -0.262 4.090 4.350 0.004 0.000 0.202 333 E C 2.195 178.728 176.600 -0.113 0.000 1.021 333 E CA 1.970 58.295 56.400 -0.124 0.000 0.825 333 E CB -0.296 29.362 29.700 -0.071 0.000 0.756 333 E HN 0.316 nan 8.360 nan 0.000 0.454 334 Q N 0.385 120.140 119.800 -0.076 0.000 2.050 334 Q HA -0.064 4.278 4.340 0.004 0.000 0.202 334 Q C 2.312 178.250 176.000 -0.103 0.000 0.980 334 Q CA 1.227 56.969 55.803 -0.102 0.000 0.840 334 Q CB -0.293 28.337 28.738 -0.179 0.000 0.898 334 Q HN 0.279 nan 8.270 nan 0.000 0.424 335 L N -0.054 121.172 121.223 0.004 0.000 2.093 335 L HA -0.224 4.118 4.340 0.004 0.000 0.208 335 L C 2.459 179.304 176.870 -0.042 0.000 1.085 335 L CA 1.208 56.043 54.840 -0.008 0.000 0.755 335 L CB -0.446 41.661 42.059 0.081 0.000 0.904 335 L HN 0.293 nan 8.230 nan 0.000 0.435 336 Q N 0.080 119.809 119.800 -0.118 0.000 2.030 336 Q HA -0.235 4.107 4.340 0.004 0.000 0.204 336 Q C 1.901 177.866 176.000 -0.058 0.000 0.986 336 Q CA 1.890 57.638 55.803 -0.092 0.000 0.843 336 Q CB -0.085 28.544 28.738 -0.180 0.000 0.904 336 Q HN 0.455 nan 8.270 nan 0.000 0.420 337 D N 0.056 120.410 120.400 -0.077 0.000 2.149 337 D HA -0.182 4.461 4.640 0.004 0.000 0.198 337 D C 1.520 177.778 176.300 -0.072 0.000 0.990 337 D CA 1.207 55.181 54.000 -0.044 0.000 0.839 337 D CB -0.110 40.699 40.800 0.014 0.000 0.948 337 D HN 0.248 nan 8.370 nan 0.000 0.460 338 M N -1.127 118.358 119.600 -0.193 0.000 2.619 338 M HA 0.069 4.551 4.480 0.004 0.000 0.251 338 M C 0.919 177.160 176.300 -0.099 0.000 1.106 338 M CA 0.891 56.059 55.300 -0.219 0.000 1.086 338 M CB 0.543 32.947 32.600 -0.326 0.000 1.465 338 M HN 0.218 nan 8.290 nan 0.000 0.506 339 G N 0.265 109.035 108.800 -0.049 0.000 2.227 339 G HA2 -0.157 3.806 3.960 0.004 0.000 0.168 339 G HA3 -0.157 3.806 3.960 0.004 0.000 0.168 339 G C -0.350 174.565 174.900 0.025 0.000 1.006 339 G CA -0.528 44.564 45.100 -0.013 0.000 0.684 339 G HN 0.270 nan 8.290 nan 0.000 0.489 340 L N 3.043 124.300 121.223 0.057 0.000 2.389 340 L HA 0.621 4.963 4.340 0.004 0.000 0.265 340 L C 1.559 178.591 176.870 0.269 0.000 1.167 340 L CA 0.347 55.289 54.840 0.170 0.000 1.045 340 L CB 0.853 43.059 42.059 0.246 0.000 1.351 340 L HN 0.499 nan 8.230 nan 0.000 0.419 341 V N -0.723 119.305 119.914 0.190 0.000 2.908 341 V HA 0.166 4.288 4.120 0.004 0.000 0.240 341 V C 1.558 177.776 176.094 0.206 0.000 1.117 341 V CA 0.602 63.017 62.300 0.192 0.000 1.133 341 V CB -0.331 31.549 31.823 0.095 0.000 0.857 341 V HN 0.434 nan 8.190 nan 0.000 0.478 342 D N 1.116 121.595 120.400 0.131 0.000 2.097 342 D HA -0.129 4.513 4.640 0.004 0.000 0.195 342 D C 1.972 178.322 176.300 0.082 0.000 0.989 342 D CA 1.734 55.786 54.000 0.088 0.000 0.827 342 D CB -0.412 40.416 40.800 0.048 0.000 0.966 342 D HN 0.398 nan 8.370 nan 0.000 0.456 343 L N -0.242 121.006 121.223 0.042 0.000 2.081 343 L HA -0.173 4.169 4.340 0.004 0.000 0.212 343 L C 1.561 178.329 176.870 -0.169 0.000 1.080 343 L CA 1.624 56.397 54.840 -0.112 0.000 0.754 343 L CB -0.499 41.408 42.059 -0.254 0.000 0.893 343 L HN -0.008 nan 8.230 nan 0.000 0.433 344 F N -1.151 118.885 119.950 0.144 0.000 2.797 344 F HA 0.163 4.692 4.527 0.003 0.000 0.302 344 F C 1.349 177.245 175.800 0.160 0.000 1.130 344 F CA 0.171 58.279 58.000 0.181 0.000 1.387 344 F CB -0.620 38.458 39.000 0.130 0.000 1.107 344 F HN 0.103 nan 8.300 nan 0.000 0.577 345 S N 0.134 115.957 115.700 0.206 0.000 2.438 345 S HA 0.308 4.780 4.470 0.004 0.000 0.293 345 S C -2.038 172.489 174.600 -0.121 0.000 1.141 345 S CA -1.464 56.757 58.200 0.034 0.000 1.080 345 S CB 1.694 64.913 63.200 0.032 0.000 0.978 345 S HN -0.183 nan 8.310 nan 0.000 0.479 346 P HA -0.167 nan 4.420 nan 0.000 0.214 346 P C 1.644 178.793 177.300 -0.251 0.000 1.163 346 P CA 1.028 63.689 63.100 -0.731 0.000 0.889 346 P CB 0.116 31.280 31.700 -0.893 0.000 0.790 347 E N 0.018 120.116 120.200 -0.170 0.000 2.038 347 E HA -0.198 4.154 4.350 0.004 0.000 0.195 347 E C 1.574 178.149 176.600 -0.042 0.000 1.000 347 E CA 1.528 57.879 56.400 -0.082 0.000 0.803 347 E CB -0.156 29.506 29.700 -0.064 0.000 0.750 347 E HN 0.266 nan 8.360 nan 0.000 0.448 348 K N -0.010 120.375 120.400 -0.025 0.000 2.354 348 K HA 0.103 4.425 4.320 0.004 0.000 0.194 348 K C 0.736 177.345 176.600 0.015 0.000 1.038 348 K CA -0.142 56.146 56.287 0.000 0.000 1.052 348 K CB 0.637 33.143 32.500 0.010 0.000 0.861 348 K HN -0.129 nan 8.250 nan 0.000 0.535 349 S N 1.931 117.647 115.700 0.026 0.000 2.537 349 S HA 0.021 4.493 4.470 0.004 0.000 0.286 349 S C -0.303 174.313 174.600 0.026 0.000 1.299 349 S CA 0.102 58.328 58.200 0.042 0.000 1.067 349 S CB 0.271 63.530 63.200 0.099 0.000 0.864 349 S HN -0.016 nan 8.310 nan 0.000 0.494 350 K N 5.375 125.781 120.400 0.010 0.000 2.507 350 K HA 0.407 4.729 4.320 0.004 0.000 0.253 350 K C -1.023 175.567 176.600 -0.017 0.000 0.969 350 K CA -0.226 56.061 56.287 -0.000 0.000 0.908 350 K CB 1.188 33.690 32.500 0.003 0.000 1.127 350 K HN 0.650 nan 8.250 nan 0.000 0.437 351 L N 5.275 126.479 121.223 -0.031 0.000 2.502 351 L HA 0.228 4.571 4.340 0.004 0.000 0.249 351 L C -1.686 175.135 176.870 -0.083 0.000 1.446 351 L CA -1.115 53.685 54.840 -0.066 0.000 0.887 351 L CB 1.829 43.835 42.059 -0.089 0.000 1.126 351 L HN 0.234 nan 8.230 nan 0.000 0.509 352 P HA 0.038 nan 4.420 nan 0.000 0.251 352 P C 1.252 178.500 177.300 -0.087 0.000 1.223 352 P CA 0.424 63.485 63.100 -0.065 0.000 0.796 352 P CB 0.559 32.238 31.700 -0.035 0.000 1.068 353 G N -0.073 108.658 108.800 -0.115 0.000 2.813 353 G HA2 -0.018 3.944 3.960 0.004 0.000 0.209 353 G HA3 -0.018 3.944 3.960 0.004 0.000 0.209 353 G C 1.321 176.055 174.900 -0.278 0.000 1.150 353 G CA 0.064 45.087 45.100 -0.129 0.000 0.785 353 G HN 0.216 nan 8.290 nan 0.000 0.535 354 I N 0.079 120.405 120.570 -0.406 0.000 2.260 354 I HA 0.039 4.211 4.170 0.004 0.000 0.237 354 I C 0.747 176.787 176.117 -0.128 0.000 1.075 354 I CA 0.413 61.377 61.300 -0.560 0.000 1.376 354 I CB -0.180 37.537 38.000 -0.473 0.000 1.107 354 I HN -0.184 nan 8.210 nan 0.000 0.420 355 V N 1.965 121.794 119.914 -0.142 0.000 2.509 355 V HA 0.444 4.566 4.120 0.004 0.000 0.284 355 V C 0.455 176.466 176.094 -0.140 0.000 1.047 355 V CA -1.233 60.937 62.300 -0.217 0.000 0.952 355 V CB 1.171 32.823 31.823 -0.285 0.000 0.988 355 V HN 0.333 nan 8.190 nan 0.000 0.469 356 A N 4.138 126.877 122.820 -0.134 0.000 2.587 356 A HA 0.278 4.600 4.320 0.004 0.000 0.235 356 A C 0.893 178.430 177.584 -0.077 0.000 1.044 356 A CA 0.361 52.352 52.037 -0.077 0.000 0.754 356 A CB -0.289 18.670 19.000 -0.067 0.000 0.968 356 A HN 1.054 nan 8.150 nan 0.000 0.509 357 E N -0.029 120.141 120.200 -0.050 0.000 2.919 357 E HA -0.164 4.188 4.350 0.004 0.000 0.299 357 E C 0.596 177.170 176.600 -0.044 0.000 0.951 357 E CA 1.512 57.886 56.400 -0.043 0.000 0.952 357 E CB -2.263 27.410 29.700 -0.045 0.000 1.465 357 E HN 2.412 nan 8.360 nan 0.000 0.407 358 G N 1.604 110.378 108.800 -0.044 0.000 2.247 358 G HA2 -0.372 3.590 3.960 0.004 0.000 0.265 358 G HA3 -0.372 3.590 3.960 0.004 0.000 0.265 358 G C 0.183 175.053 174.900 -0.050 0.000 0.861 358 G CA 0.994 46.067 45.100 -0.045 0.000 1.289 358 G HN 0.268 nan 8.290 nan 0.000 0.403 359 R N 0.506 120.965 120.500 -0.067 0.000 2.389 359 R HA 0.218 4.561 4.340 0.004 0.000 0.295 359 R C 0.365 176.636 176.300 -0.047 0.000 1.075 359 R CA -0.387 55.676 56.100 -0.061 0.000 1.005 359 R CB 0.378 30.628 30.300 -0.082 0.000 0.987 359 R HN 0.367 nan 8.270 nan 0.000 0.452 360 D N 1.527 121.911 120.400 -0.028 0.000 2.392 360 D HA -0.093 4.549 4.640 0.004 0.000 0.206 360 D C 0.615 176.919 176.300 0.007 0.000 1.046 360 D CA 0.463 54.455 54.000 -0.013 0.000 0.865 360 D CB 0.392 41.187 40.800 -0.009 0.000 0.969 360 D HN 0.655 nan 8.370 nan 0.000 0.509 361 D N 0.813 121.223 120.400 0.016 0.000 2.363 361 D HA -0.078 4.564 4.640 0.004 0.000 0.226 361 D C 0.750 177.124 176.300 0.123 0.000 1.020 361 D CA 0.005 54.038 54.000 0.053 0.000 0.892 361 D CB -0.105 40.720 40.800 0.042 0.000 0.900 361 D HN 0.191 nan 8.370 nan 0.000 0.531 362 L N 0.935 122.203 121.223 0.075 0.000 2.380 362 L HA 0.309 4.652 4.340 0.004 0.000 0.273 362 L C -0.232 176.716 176.870 0.130 0.000 1.138 362 L CA -0.763 54.110 54.840 0.055 0.000 0.832 362 L CB 0.096 42.129 42.059 -0.042 0.000 1.124 362 L HN 0.050 nan 8.230 nan 0.000 0.454 363 Y N 0.260 120.523 120.300 -0.060 0.000 2.638 363 Y HA 0.676 5.228 4.550 0.003 0.000 0.335 363 Y C -1.020 174.823 175.900 -0.096 0.000 1.155 363 Y CA -1.575 56.481 58.100 -0.074 0.000 1.046 363 Y CB 0.912 39.354 38.460 -0.029 0.000 1.303 363 Y HN 0.116 nan 8.280 nan 0.000 0.460 364 V N 2.974 122.764 119.914 -0.206 0.000 2.461 364 V HA 0.199 4.321 4.120 0.004 0.000 0.275 364 V C 0.879 176.924 176.094 -0.083 0.000 1.047 364 V CA 0.567 62.690 62.300 -0.295 0.000 0.955 364 V CB 0.844 32.399 31.823 -0.447 0.000 0.988 364 V HN 1.049 nan 8.190 nan 0.000 0.471 365 S N 2.799 118.401 115.700 -0.164 0.000 2.371 365 S HA 0.071 4.543 4.470 0.004 0.000 0.221 365 S C 0.461 175.171 174.600 0.183 0.000 1.036 365 S CA 0.434 58.673 58.200 0.064 0.000 0.965 365 S CB 0.222 63.403 63.200 -0.032 0.000 0.845 365 S HN 0.755 nan 8.310 nan 0.000 0.475 366 D N -0.616 119.824 120.400 0.067 0.000 2.639 366 D HA 0.684 5.326 4.640 0.004 0.000 0.271 366 D C -1.939 174.231 176.300 -0.217 0.000 1.254 366 D CA -0.197 53.774 54.000 -0.048 0.000 0.810 366 D CB 2.136 42.795 40.800 -0.235 0.000 1.351 366 D HN 0.405 nan 8.370 nan 0.000 0.427 367 A N 1.123 123.729 122.820 -0.356 0.000 2.398 367 A HA 0.716 5.038 4.320 0.004 0.000 0.301 367 A C -1.616 175.692 177.584 -0.460 0.000 1.041 367 A CA -0.512 51.387 52.037 -0.230 0.000 0.711 367 A CB 0.710 19.887 19.000 0.295 0.000 1.240 367 A HN 0.270 nan 8.150 nan 0.000 0.420 368 F N 0.325 120.385 119.950 0.183 0.000 2.538 368 F HA 0.690 5.219 4.527 0.003 0.000 0.325 368 F C 0.194 176.057 175.800 0.106 0.000 1.066 368 F CA -0.331 57.745 58.000 0.127 0.000 0.946 368 F CB 2.169 41.210 39.000 0.067 0.000 1.199 368 F HN 0.743 nan 8.300 nan 0.000 0.473 369 H N 0.984 120.064 119.070 0.017 0.000 2.771 369 H HA 0.589 5.147 4.556 0.003 0.000 0.361 369 H C -1.548 173.645 175.328 -0.225 0.000 1.108 369 H CA -0.942 55.002 56.048 -0.172 0.000 1.201 369 H CB 1.728 31.234 29.762 -0.426 0.000 1.681 369 H HN 0.514 nan 8.280 nan 0.000 0.534 370 K N 3.379 123.532 120.400 -0.413 0.000 2.565 370 K HA 0.785 5.107 4.320 0.004 0.000 0.249 370 K C -2.013 174.528 176.600 -0.098 0.000 0.958 370 K CA -0.362 55.839 56.287 -0.144 0.000 0.806 370 K CB 1.420 33.895 32.500 -0.041 0.000 1.194 370 K HN 0.623 nan 8.250 nan 0.000 0.434 371 A N 3.632 126.546 122.820 0.156 0.000 2.401 371 A HA 0.837 5.159 4.320 0.004 0.000 0.310 371 A C -1.832 176.055 177.584 0.505 0.000 1.075 371 A CA -0.679 51.592 52.037 0.389 0.000 0.746 371 A CB 0.788 20.119 19.000 0.550 0.000 1.277 371 A HN 0.665 nan 8.150 nan 0.000 0.425 372 F N 1.524 121.656 119.950 0.303 0.000 2.565 372 F HA 0.767 5.296 4.527 0.004 0.000 0.313 372 F C -1.647 174.055 175.800 -0.163 0.000 1.091 372 F CA -1.199 56.840 58.000 0.065 0.000 0.915 372 F CB 1.914 40.929 39.000 0.025 0.000 1.208 372 F HN 0.554 nan 8.300 nan 0.000 0.453 373 L N 4.847 125.512 121.223 -0.929 0.000 2.436 373 L HA 0.581 4.923 4.340 0.004 0.000 0.268 373 L C -1.665 174.541 176.870 -1.107 0.000 0.974 373 L CA -0.195 54.031 54.840 -1.023 0.000 0.826 373 L CB 2.017 43.159 42.059 -1.529 0.000 1.291 373 L HN 0.767 nan 8.230 nan 0.000 0.406 374 E N 3.572 123.323 120.200 -0.749 0.000 2.263 374 E HA 0.688 5.040 4.350 0.004 0.000 0.268 374 E C -2.048 174.281 176.600 -0.453 0.000 0.884 374 E CA -0.632 55.385 56.400 -0.639 0.000 0.766 374 E CB 2.025 31.544 29.700 -0.303 0.000 1.196 374 E HN 0.456 nan 8.360 nan 0.000 0.416 375 V N 5.028 124.599 119.914 -0.572 0.000 2.540 375 V HA 0.553 4.675 4.120 0.004 0.000 0.302 375 V C -0.413 175.643 176.094 -0.065 0.000 1.035 375 V CA -0.619 61.545 62.300 -0.226 0.000 0.873 375 V CB 1.526 33.276 31.823 -0.121 0.000 0.992 375 V HN 0.870 nan 8.190 nan 0.000 0.428 376 N N 2.662 121.426 118.700 0.107 0.000 3.418 376 N HA 0.328 5.070 4.740 0.004 0.000 0.316 376 N C 0.357 176.071 175.510 0.340 0.000 1.601 376 N CA -0.781 52.352 53.050 0.138 0.000 0.805 376 N CB 0.931 39.458 38.487 0.066 0.000 1.873 376 N HN 0.228 nan 8.380 nan 0.000 0.615 377 E N -0.423 119.947 120.200 0.285 0.000 2.153 377 E HA -0.076 4.276 4.350 0.004 0.000 0.194 377 E C 0.579 177.514 176.600 0.559 0.000 0.988 377 E CA 1.471 58.134 56.400 0.437 0.000 0.811 377 E CB -0.030 29.837 29.700 0.278 0.000 0.746 377 E HN 0.609 nan 8.360 nan 0.000 0.466 378 E N -1.007 119.399 120.200 0.343 0.000 2.318 378 E HA 0.241 4.593 4.350 0.004 0.000 0.193 378 E C 0.642 177.283 176.600 0.069 0.000 0.998 378 E CA 0.612 57.153 56.400 0.234 0.000 0.859 378 E CB 0.942 30.708 29.700 0.111 0.000 0.812 378 E HN 0.236 nan 8.360 nan 0.000 0.492 379 G N -1.057 107.644 108.800 -0.165 0.000 2.455 379 G HA2 0.267 4.229 3.960 0.004 0.000 0.223 379 G HA3 0.267 4.229 3.960 0.004 0.000 0.223 379 G C -1.203 173.365 174.900 -0.554 0.000 1.226 379 G CA -0.179 44.390 45.100 -0.886 0.000 0.948 379 G HN 0.004 nan 8.290 nan 0.000 0.478 380 S N -0.729 114.741 115.700 -0.383 0.000 2.564 380 S HA 0.695 5.167 4.470 0.004 0.000 0.274 380 S C -1.590 172.877 174.600 -0.222 0.000 1.124 380 S CA -0.082 58.031 58.200 -0.144 0.000 0.869 380 S CB 1.895 65.176 63.200 0.134 0.000 1.105 380 S HN 0.899 nan 8.310 nan 0.000 0.472 381 E N 2.036 122.133 120.200 -0.171 0.000 2.274 381 E HA 0.652 5.004 4.350 0.004 0.000 0.269 381 E C -1.362 175.154 176.600 -0.139 0.000 0.891 381 E CA -0.736 55.507 56.400 -0.260 0.000 0.784 381 E CB 1.522 31.118 29.700 -0.173 0.000 1.225 381 E HN 0.723 nan 8.360 nan 0.000 0.412 382 A N 2.797 125.487 122.820 -0.216 0.000 2.380 382 A HA 0.982 5.304 4.320 0.004 0.000 0.315 382 A C -1.181 176.236 177.584 -0.278 0.000 1.101 382 A CA -0.100 51.695 52.037 -0.403 0.000 0.771 382 A CB 1.843 20.122 19.000 -1.200 0.000 1.287 382 A HN 0.691 nan 8.150 nan 0.000 0.436 383 A N -0.245 122.617 122.820 0.069 0.000 2.594 383 A HA 0.986 5.308 4.320 0.004 0.000 0.295 383 A C -0.566 177.314 177.584 0.494 0.000 1.071 383 A CA 0.041 52.285 52.037 0.345 0.000 0.685 383 A CB 1.320 20.484 19.000 0.273 0.000 1.285 383 A HN 2.674 nan 8.150 nan 0.000 0.405 384 A N -0.019 123.053 122.820 0.421 0.000 2.608 384 A HA 0.900 5.222 4.320 0.004 0.000 0.292 384 A C -0.706 176.913 177.584 0.058 0.000 1.066 384 A CA 0.206 52.381 52.037 0.231 0.000 0.676 384 A CB 1.185 20.396 19.000 0.352 0.000 1.277 384 A HN 2.205 nan 8.150 nan 0.000 0.413 385 S N -0.182 115.431 115.700 -0.146 0.000 2.546 385 S HA 0.783 5.255 4.470 0.004 0.000 0.272 385 S C -0.841 173.707 174.600 -0.086 0.000 1.140 385 S CA -0.128 58.039 58.200 -0.055 0.000 0.920 385 S CB 1.566 64.772 63.200 0.011 0.000 1.083 385 S HN 1.047 nan 8.310 nan 0.000 0.476 386 T N 3.146 117.755 114.554 0.091 0.000 2.856 386 T HA 0.827 5.179 4.350 0.004 0.000 0.283 386 T C -0.733 174.047 174.700 0.133 0.000 1.008 386 T CA -0.557 61.662 62.100 0.198 0.000 0.997 386 T CB 1.562 70.619 68.868 0.314 0.000 0.992 386 T HN 0.983 nan 8.240 nan 0.000 0.454 387 A N 2.327 125.230 122.820 0.138 0.000 2.476 387 A HA 0.624 4.946 4.320 0.004 0.000 0.280 387 A C -0.707 176.887 177.584 0.016 0.000 1.081 387 A CA -0.655 51.433 52.037 0.084 0.000 0.753 387 A CB 0.875 19.955 19.000 0.133 0.000 1.248 387 A HN 0.668 nan 8.150 nan 0.000 0.424 388 V N 3.140 122.976 119.914 -0.131 0.000 2.368 388 V HA 0.257 4.379 4.120 0.004 0.000 0.266 388 V C 0.215 176.213 176.094 -0.160 0.000 1.045 388 V CA -0.439 61.719 62.300 -0.237 0.000 0.899 388 V CB 1.073 32.592 31.823 -0.505 0.000 1.006 388 V HN 0.575 nan 8.190 nan 0.000 0.470 389 V N 6.581 126.422 119.914 -0.122 0.000 2.385 389 V HA 0.319 4.442 4.120 0.004 0.000 0.269 389 V C 0.278 176.247 176.094 -0.209 0.000 1.043 389 V CA -0.390 61.832 62.300 -0.130 0.000 0.906 389 V CB 1.099 32.898 31.823 -0.041 0.000 0.995 389 V HN 0.568 nan 8.190 nan 0.000 0.467 390 I N 4.165 124.591 120.570 -0.239 0.000 2.395 390 I HA 0.347 4.519 4.170 0.004 0.000 0.289 390 I C 1.136 177.039 176.117 -0.357 0.000 1.023 390 I CA -0.022 61.100 61.300 -0.297 0.000 1.350 390 I CB 0.520 38.396 38.000 -0.207 0.000 1.409 390 I HN 0.911 nan 8.210 nan 0.000 0.507 391 A N 4.470 126.939 122.820 -0.584 0.000 2.783 391 A HA -0.138 4.184 4.320 0.004 0.000 0.292 391 A C 1.060 178.476 177.584 -0.280 0.000 1.495 391 A CA 1.017 52.715 52.037 -0.565 0.000 0.787 391 A CB -2.028 16.789 19.000 -0.305 0.000 1.017 391 A HN 1.004 nan 8.150 nan 0.000 0.516 392 G N -0.562 108.105 108.800 -0.222 0.000 2.829 392 G HA2 0.559 4.521 3.960 0.004 0.000 0.173 392 G HA3 0.559 4.521 3.960 0.004 0.000 0.173 392 G C 0.187 175.087 174.900 0.001 0.000 1.476 392 G CA -0.144 44.895 45.100 -0.100 0.000 1.072 392 G HN 1.347 nan 8.290 nan 0.000 0.577 393 R N -0.865 119.664 120.500 0.048 0.000 2.532 393 R HA 0.541 4.883 4.340 0.004 0.000 0.295 393 R C -0.647 175.733 176.300 0.134 0.000 0.968 393 R CA -0.280 55.877 56.100 0.094 0.000 0.916 393 R CB 1.547 31.894 30.300 0.079 0.000 1.124 393 R HN 0.426 nan 8.270 nan 0.000 0.463 394 S N 4.814 120.603 115.700 0.150 0.000 2.452 394 S HA 0.389 4.861 4.470 0.004 0.000 0.284 394 S C 0.255 174.942 174.600 0.144 0.000 1.171 394 S CA -0.876 57.420 58.200 0.161 0.000 1.064 394 S CB 0.443 63.740 63.200 0.162 0.000 0.967 394 S HN 0.528 nan 8.310 nan 0.000 0.484 395 L N 0.852 122.181 121.223 0.178 0.000 2.585 395 L HA 0.893 5.235 4.340 0.004 0.000 0.260 395 L C 0.393 177.347 176.870 0.139 0.000 1.085 395 L CA -1.074 53.855 54.840 0.149 0.000 0.913 395 L CB -0.372 41.778 42.059 0.152 0.000 1.638 395 L HN 0.644 nan 8.230 nan 0.000 0.531 396 N N -1.245 117.526 118.700 0.117 0.000 2.430 396 N HA 0.674 5.417 4.740 0.004 0.000 0.292 396 N C -2.573 173.014 175.510 0.128 0.000 1.051 396 N CA -1.611 51.501 53.050 0.102 0.000 0.917 396 N CB -0.137 38.392 38.487 0.070 0.000 1.164 396 N HN 0.708 nan 8.380 nan 0.000 0.484 397 P HA 0.202 nan 4.420 nan 0.000 0.264 397 P C 0.041 177.415 177.300 0.122 0.000 1.236 397 P CA -0.053 63.144 63.100 0.162 0.000 0.811 397 P CB -0.662 31.126 31.700 0.147 0.000 0.840 398 N N 2.020 120.793 118.700 0.122 0.000 2.421 398 N HA 0.395 5.137 4.740 0.004 0.000 0.260 398 N C 0.623 176.191 175.510 0.096 0.000 1.173 398 N CA -0.438 52.665 53.050 0.088 0.000 0.960 398 N CB -0.349 38.179 38.487 0.069 0.000 1.273 398 N HN 0.609 nan 8.380 nan 0.000 0.497 399 R N 1.096 121.643 120.500 0.078 0.000 2.216 399 R HA 0.529 4.871 4.340 0.004 0.000 0.332 399 R C -0.003 176.334 176.300 0.061 0.000 1.056 399 R CA -0.390 55.754 56.100 0.073 0.000 0.901 399 R CB -0.318 30.011 30.300 0.048 0.000 1.039 399 R HN 0.704 nan 8.270 nan 0.000 0.456 400 V N 3.601 123.558 119.914 0.071 0.000 2.154 400 V HA 0.149 4.271 4.120 0.004 0.000 0.265 400 V C 0.367 176.492 176.094 0.052 0.000 1.293 400 V CA -0.498 61.837 62.300 0.059 0.000 1.205 400 V CB 0.466 32.328 31.823 0.065 0.000 1.306 400 V HN 0.905 nan 8.190 nan 0.000 0.479 401 T N 3.167 117.745 114.554 0.039 0.000 2.754 401 T HA 0.278 4.630 4.350 0.004 0.000 0.282 401 T C -0.039 174.678 174.700 0.028 0.000 0.923 401 T CA 0.561 62.678 62.100 0.029 0.000 1.164 401 T CB -0.370 68.509 68.868 0.018 0.000 0.873 401 T HN 0.552 nan 8.240 nan 0.000 0.537 402 F N 2.225 122.192 119.950 0.029 0.000 2.311 402 F HA 0.540 5.069 4.527 0.004 0.000 0.371 402 F C 0.506 176.320 175.800 0.024 0.000 1.083 402 F CA -1.750 56.265 58.000 0.025 0.000 1.113 402 F CB 0.068 39.082 39.000 0.023 0.000 1.349 402 F HN 0.418 nan 8.300 nan 0.000 0.470 403 K N 2.063 122.481 120.400 0.030 0.000 2.205 403 K HA 0.865 5.187 4.320 0.004 0.000 0.279 403 K C 0.312 176.953 176.600 0.069 0.000 1.027 403 K CA 0.280 56.592 56.287 0.041 0.000 0.932 403 K CB 1.296 33.818 32.500 0.036 0.000 1.032 403 K HN 1.684 nan 8.250 nan 0.000 0.466 404 A N 1.788 124.669 122.820 0.101 0.000 4.015 404 A HA 0.679 5.001 4.320 0.004 0.000 0.233 404 A C -0.693 177.031 177.584 0.234 0.000 0.909 404 A CA -0.600 51.566 52.037 0.215 0.000 0.683 404 A CB 0.955 20.085 19.000 0.217 0.000 1.540 404 A HN 0.767 nan 8.150 nan 0.000 0.809 405 N N -2.711 116.223 118.700 0.389 0.000 2.902 405 N HA 0.487 5.229 4.740 0.004 0.000 0.268 405 N C -0.181 175.492 175.510 0.272 0.000 1.450 405 N CA -0.118 53.053 53.050 0.202 0.000 0.819 405 N CB 1.519 40.007 38.487 0.000 0.000 1.540 405 N HN 1.390 nan 8.380 nan 0.000 0.545 406 R N -0.152 120.426 120.500 0.130 0.000 2.879 406 R HA -0.115 4.227 4.340 0.004 0.000 0.241 406 R C -2.653 173.779 176.300 0.221 0.000 0.845 406 R CA 1.041 57.223 56.100 0.138 0.000 0.599 406 R CB -3.062 27.287 30.300 0.082 0.000 1.213 406 R HN 0.406 nan 8.270 nan 0.000 0.510 407 P HA 0.735 nan 4.420 nan 0.000 0.276 407 P C -0.292 177.135 177.300 0.211 0.000 1.252 407 P CA -0.493 62.682 63.100 0.125 0.000 0.802 407 P CB 0.580 32.309 31.700 0.047 0.000 1.035 408 F N -1.364 118.613 119.950 0.045 0.000 2.613 408 F HA 0.639 5.169 4.527 0.006 0.000 0.314 408 F C -1.361 174.482 175.800 0.070 0.000 1.075 408 F CA -1.585 56.447 58.000 0.053 0.000 0.945 408 F CB 0.722 39.743 39.000 0.035 0.000 1.310 408 F HN 0.001 nan 8.300 nan 0.000 0.467 409 L N 2.606 123.963 121.223 0.224 0.000 2.334 409 L HA 0.740 5.082 4.340 0.004 0.000 0.277 409 L C -0.669 176.322 176.870 0.203 0.000 1.075 409 L CA -1.213 53.688 54.840 0.102 0.000 0.804 409 L CB 1.642 43.795 42.059 0.157 0.000 1.174 409 L HN 0.560 nan 8.230 nan 0.000 0.438 410 V N 2.737 122.671 119.914 0.033 0.000 2.588 410 V HA 0.492 4.614 4.120 0.004 0.000 0.304 410 V C -0.916 175.188 176.094 0.016 0.000 1.042 410 V CA -0.465 61.953 62.300 0.196 0.000 0.877 410 V CB 1.933 33.915 31.823 0.265 0.000 0.996 410 V HN 0.396 nan 8.190 nan 0.000 0.425 411 F N 4.379 124.478 119.950 0.249 0.000 2.539 411 F HA 0.608 5.137 4.527 0.003 0.000 0.318 411 F C -0.124 175.825 175.800 0.248 0.000 1.135 411 F CA -0.431 57.694 58.000 0.209 0.000 0.915 411 F CB 1.843 40.933 39.000 0.151 0.000 1.176 411 F HN 0.235 nan 8.300 nan 0.000 0.440 412 I N 5.261 126.077 120.570 0.411 0.000 2.328 412 I HA 0.455 4.627 4.170 0.004 0.000 0.287 412 I C -0.273 175.979 176.117 0.227 0.000 1.012 412 I CA -0.513 60.971 61.300 0.308 0.000 1.195 412 I CB 0.937 39.072 38.000 0.225 0.000 1.350 412 I HN 0.606 nan 8.210 nan 0.000 0.464 413 R N 4.824 125.445 120.500 0.201 0.000 2.854 413 R HA 0.568 4.910 4.340 0.004 0.000 0.271 413 R C -0.883 175.482 176.300 0.109 0.000 0.996 413 R CA -0.881 55.306 56.100 0.145 0.000 0.961 413 R CB 2.071 32.459 30.300 0.147 0.000 1.182 413 R HN 0.300 nan 8.270 nan 0.000 0.479 414 E N 2.202 122.450 120.200 0.080 0.000 2.109 414 E HA 0.124 4.476 4.350 0.004 0.000 0.278 414 E C 0.702 177.350 176.600 0.079 0.000 0.954 414 E CA -0.394 56.048 56.400 0.071 0.000 0.779 414 E CB 1.953 31.673 29.700 0.033 0.000 1.093 414 E HN 0.569 nan 8.360 nan 0.000 0.401 415 V N 6.683 126.652 119.914 0.092 0.000 2.237 415 V HA -0.160 3.962 4.120 0.004 0.000 0.245 415 V C -0.744 175.392 176.094 0.070 0.000 1.046 415 V CA 1.768 64.120 62.300 0.086 0.000 1.007 415 V CB -1.335 30.544 31.823 0.092 0.000 0.638 415 V HN 0.608 nan 8.190 nan 0.000 0.445 416 P HA -0.113 nan 4.420 nan 0.000 0.217 416 P C 1.540 178.872 177.300 0.055 0.000 1.150 416 P CA 1.480 64.607 63.100 0.045 0.000 0.832 416 P CB -0.080 31.642 31.700 0.037 0.000 0.787 417 L N -0.790 120.468 121.223 0.058 0.000 2.612 417 L HA 0.159 4.501 4.340 0.004 0.000 0.230 417 L C 0.848 177.777 176.870 0.098 0.000 1.140 417 L CA -0.064 54.817 54.840 0.068 0.000 0.896 417 L CB -1.160 40.915 42.059 0.027 0.000 1.065 417 L HN 0.095 nan 8.230 nan 0.000 0.447 418 N N 1.600 120.366 118.700 0.110 0.000 2.688 418 N HA -0.166 4.576 4.740 0.004 0.000 0.258 418 N C -0.801 174.751 175.510 0.070 0.000 1.016 418 N CA 0.689 53.809 53.050 0.117 0.000 0.747 418 N CB -0.286 38.333 38.487 0.221 0.000 0.895 418 N HN 0.228 nan 8.380 nan 0.000 0.543 419 T N 2.078 116.668 114.554 0.059 0.000 2.881 419 T HA 0.472 4.824 4.350 0.004 0.000 0.290 419 T C 0.395 175.136 174.700 0.068 0.000 1.000 419 T CA -0.498 61.632 62.100 0.049 0.000 0.978 419 T CB 1.487 70.372 68.868 0.029 0.000 0.997 419 T HN 0.174 nan 8.240 nan 0.000 0.443 420 I N 4.373 124.993 120.570 0.084 0.000 2.301 420 I HA 0.284 4.456 4.170 0.004 0.000 0.292 420 I C 0.989 177.137 176.117 0.051 0.000 1.046 420 I CA -0.345 61.028 61.300 0.121 0.000 1.282 420 I CB 0.717 38.826 38.000 0.182 0.000 1.409 420 I HN 0.669 nan 8.210 nan 0.000 0.484 421 I N 4.974 125.544 120.570 0.000 0.000 2.270 421 I HA 0.035 4.207 4.170 0.004 0.000 0.239 421 I C 0.237 176.056 176.117 -0.496 0.000 1.080 421 I CA 1.133 62.304 61.300 -0.215 0.000 1.383 421 I CB 0.047 37.935 38.000 -0.186 0.000 1.097 421 I HN 0.283 nan 8.210 nan 0.000 0.420 422 F N 0.333 120.302 119.950 0.031 0.000 2.579 422 F HA 0.671 5.199 4.527 0.003 0.000 0.324 422 F C -0.116 175.608 175.800 -0.127 0.000 1.058 422 F CA -0.828 57.114 58.000 -0.096 0.000 0.944 422 F CB 1.829 40.837 39.000 0.012 0.000 1.245 422 F HN -0.173 nan 8.300 nan 0.000 0.477 423 M N 1.359 120.847 119.600 -0.187 0.000 2.490 423 M HA 0.736 5.218 4.480 0.004 0.000 0.286 423 M C -1.250 174.874 176.300 -0.293 0.000 1.185 423 M CA -0.047 55.061 55.300 -0.320 0.000 0.912 423 M CB 2.451 34.850 32.600 -0.335 0.000 1.744 423 M HN 0.843 nan 8.290 nan 0.000 0.494 424 G N 2.472 111.104 108.800 -0.280 0.000 2.317 424 G HA2 0.349 4.311 3.960 0.004 0.000 0.293 424 G HA3 0.349 4.311 3.960 0.004 0.000 0.293 424 G C -2.499 172.393 174.900 -0.013 0.000 1.287 424 G CA -0.986 44.127 45.100 0.023 0.000 0.850 424 G HN 0.843 nan 8.290 nan 0.000 0.515 425 R N 0.012 120.570 120.500 0.098 0.000 2.476 425 R HA 0.591 4.933 4.340 0.004 0.000 0.305 425 R C -1.393 174.827 176.300 -0.135 0.000 0.965 425 R CA -0.497 55.583 56.100 -0.033 0.000 0.867 425 R CB 1.881 32.235 30.300 0.090 0.000 1.176 425 R HN 0.389 nan 8.270 nan 0.000 0.447 426 V N 4.934 124.577 119.914 -0.452 0.000 2.334 426 V HA 0.302 4.424 4.120 0.004 0.000 0.267 426 V C 0.824 176.646 176.094 -0.453 0.000 1.040 426 V CA 0.068 62.040 62.300 -0.546 0.000 0.866 426 V CB 0.876 32.084 31.823 -1.025 0.000 1.019 426 V HN 0.964 nan 8.190 nan 0.000 0.468 427 A N 4.315 127.003 122.820 -0.220 0.000 2.085 427 A HA 0.218 4.540 4.320 0.004 0.000 0.208 427 A C 0.911 178.415 177.584 -0.134 0.000 1.191 427 A CA 0.160 52.145 52.037 -0.087 0.000 0.799 427 A CB 0.019 19.015 19.000 -0.008 0.000 0.877 427 A HN 0.706 nan 8.150 nan 0.000 0.473 428 N N 0.551 119.100 118.700 -0.252 0.000 2.524 428 N HA 0.332 5.074 4.740 0.004 0.000 0.261 428 N C -2.549 172.688 175.510 -0.456 0.000 0.998 428 N CA -1.547 51.266 53.050 -0.395 0.000 0.915 428 N CB 1.861 40.232 38.487 -0.194 0.000 1.187 428 N HN -0.046 nan 8.380 nan 0.000 0.507 429 P HA 0.218 nan 4.420 nan 0.000 0.266 429 P C -0.275 176.854 177.300 -0.286 0.000 1.381 429 P CA -0.110 62.692 63.100 -0.497 0.000 0.940 429 P CB -0.007 31.378 31.700 -0.524 0.000 1.435 430 c N 0.356 118.781 118.600 -0.292 0.000 2.443 430 c HA 0.356 4.928 4.570 0.004 0.000 0.369 430 c C 0.853 174.905 174.090 -0.064 0.000 1.241 430 c CA -0.484 55.758 56.329 -0.146 0.000 2.413 430 c CB 1.322 43.756 42.510 -0.126 0.000 2.451 430 c HN 0.053 nan 8.230 nan 0.000 0.595 431 V N 2.484 122.379 119.914 -0.031 0.000 2.288 431 V HA 0.330 4.452 4.120 0.004 0.000 0.266 431 V C 0.185 176.274 176.094 -0.008 0.000 1.048 431 V CA -0.211 62.083 62.300 -0.010 0.000 0.842 431 V CB -0.748 31.076 31.823 0.002 0.000 1.064 431 V HN 0.761 nan 8.190 nan 0.000 0.472 432 K N 0.000 120.395 120.400 -0.008 0.000 2.780 432 K HA 0.000 4.322 4.320 0.004 0.000 0.191 432 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 432 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 432 K HN 0.000 nan 8.250 nan 0.000 0.543