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 3jru_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALQFTLNQD APASAAVDCI VVGAFADKTL SPAAQALDSA SQGRLTALLA DATA SEQUENCE RGDVAGKTGS TTLLHDLPGV AAPRVLVVGL GDAGKFGVAP YLKAIGDATR DATA SEQUENCE ALKTGAVGTA LLTLTELTVK ARDAAWNIRQ AVTVSDHAAY RYTATLGKKK DATA SEQUENCE VDETGLTTLA IAGDDARALA VGVATAEGVE FARELGNLPP NYCTPAYLAD DATA SEQUENCE TAAAFAGKFP GAEAEILDEA QMEALGMGSL LSVARGSANR PRLIVLKWNG DATA SEQUENCE GGDARPYVLV GKGITFDTGG VNLKTQGGIE EMKYDMCGGA TVIGTFVATV DATA SEQUENCE KAELPINLVV VVPAVENAID GNAYRPSDVI TSMSGKTIEV GNTDAEGRLI DATA SEQUENCE LCDALTYAER FNPEALVDVA TLTGACMVAL GHQTAGLMSK HDDLANELLA DATA SEQUENCE AGEHVFDRAW RLPLWDEYQG LLDSTFADVY NIGGRWGGAI TAGCFLSRFT DATA SEQUENCE ENQRWAHLDI AGVASDEGKR GMATGRPVGL LTQWLLDRAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.382 55.300 0.137 0.000 0.988 1 M CB 0.000 32.698 32.600 0.163 0.000 1.302 2 A N 3.482 126.363 122.820 0.101 0.000 2.021 2 A HA 0.400 4.698 4.320 -0.036 0.000 0.216 2 A C 0.443 178.007 177.584 -0.033 0.000 1.163 2 A CA 0.931 52.989 52.037 0.035 0.000 0.676 2 A CB 0.339 19.373 19.000 0.057 0.000 0.818 2 A HN 0.649 nan 8.150 nan 0.000 0.453 3 L N -1.009 120.171 121.223 -0.071 0.000 2.323 3 L HA 0.487 4.805 4.340 -0.036 0.000 0.265 3 L C -0.631 175.969 176.870 -0.449 0.000 1.012 3 L CA -0.980 53.659 54.840 -0.334 0.000 0.820 3 L CB 1.879 43.586 42.059 -0.587 0.000 1.334 3 L HN 0.062 nan 8.230 nan 0.000 0.427 4 Q N 0.718 120.232 119.800 -0.478 0.000 2.235 4 Q HA 0.598 4.916 4.340 -0.036 0.000 0.250 4 Q C -1.563 174.046 176.000 -0.651 0.000 0.909 4 Q CA 0.115 55.696 55.803 -0.369 0.000 0.910 4 Q CB 1.446 30.082 28.738 -0.169 0.000 1.223 4 Q HN 0.240 nan 8.270 nan 0.000 0.432 5 F N 0.058 120.014 119.950 0.009 0.000 2.546 5 F HA 0.708 5.213 4.527 -0.036 0.000 0.320 5 F C 0.105 175.909 175.800 0.007 0.000 1.076 5 F CA -0.698 57.305 58.000 0.005 0.000 0.928 5 F CB 2.264 41.266 39.000 0.003 0.000 1.189 5 F HN 0.468 nan 8.300 nan 0.000 0.465 6 T N -0.331 114.333 114.554 0.183 0.000 2.883 6 T HA 0.683 5.011 4.350 -0.036 0.000 0.301 6 T C -0.940 173.822 174.700 0.104 0.000 1.158 6 T CA -0.964 61.203 62.100 0.113 0.000 1.007 6 T CB 1.307 70.212 68.868 0.062 0.000 1.186 6 T HN 0.513 nan 8.240 nan 0.000 0.499 7 L N 1.612 122.879 121.223 0.073 0.000 2.439 7 L HA 0.600 4.918 4.340 -0.036 0.000 0.261 7 L C 0.286 177.184 176.870 0.047 0.000 1.153 7 L CA -0.625 54.249 54.840 0.057 0.000 0.808 7 L CB 0.989 43.074 42.059 0.043 0.000 1.126 7 L HN 0.927 nan 8.230 nan 0.000 0.460 8 N N -0.047 118.678 118.700 0.042 0.000 2.455 8 N HA 0.183 4.901 4.740 -0.036 0.000 0.285 8 N C -0.582 174.947 175.510 0.030 0.000 1.080 8 N CA -0.362 52.708 53.050 0.034 0.000 0.932 8 N CB 1.377 39.884 38.487 0.033 0.000 1.610 8 N HN 0.421 nan 8.380 nan 0.000 0.493 9 Q N 0.965 120.780 119.800 0.025 0.000 2.171 9 Q HA 0.170 4.489 4.340 -0.036 0.000 0.218 9 Q C -0.863 175.148 176.000 0.019 0.000 0.822 9 Q CA -0.093 55.724 55.803 0.023 0.000 0.987 9 Q CB 0.341 29.092 28.738 0.022 0.000 1.144 9 Q HN 0.689 nan 8.270 nan 0.000 0.494 10 D N 1.725 122.135 120.400 0.017 0.000 2.515 10 D HA 0.026 4.644 4.640 -0.036 0.000 0.232 10 D C 0.145 176.453 176.300 0.013 0.000 1.157 10 D CA 0.379 54.387 54.000 0.013 0.000 0.871 10 D CB 0.642 41.449 40.800 0.012 0.000 1.200 10 D HN 0.121 nan 8.370 nan 0.000 0.466 11 A N 4.261 127.087 122.820 0.011 0.000 2.524 11 A HA 0.196 4.495 4.320 -0.036 0.000 0.250 11 A C -1.076 176.512 177.584 0.008 0.000 1.078 11 A CA -0.934 51.109 52.037 0.009 0.000 0.761 11 A CB 0.143 19.148 19.000 0.008 0.000 1.012 11 A HN 0.357 nan 8.150 nan 0.000 0.500 12 P HA -0.325 nan 4.420 nan 0.000 0.222 12 P C 1.447 178.748 177.300 0.002 0.000 1.157 12 P CA 2.778 65.881 63.100 0.005 0.000 0.905 12 P CB 0.066 31.769 31.700 0.004 0.000 0.792 13 A N -1.327 121.494 122.820 0.002 0.000 2.168 13 A HA -0.023 4.275 4.320 -0.036 0.000 0.215 13 A C 1.997 179.582 177.584 0.001 0.000 1.152 13 A CA 1.568 53.606 52.037 0.001 0.000 0.716 13 A CB -0.738 18.263 19.000 0.002 0.000 0.794 13 A HN 0.260 nan 8.150 nan 0.000 0.465 14 S N -0.640 115.061 115.700 0.003 0.000 2.526 14 S HA 0.456 4.904 4.470 -0.036 0.000 0.220 14 S C 0.913 175.514 174.600 0.003 0.000 1.017 14 S CA 0.134 58.336 58.200 0.003 0.000 0.930 14 S CB 0.098 63.300 63.200 0.004 0.000 0.856 14 S HN 0.703 nan 8.310 nan 0.000 0.497 15 A N 2.043 124.864 122.820 0.003 0.000 2.548 15 A HA 0.546 4.845 4.320 -0.036 0.000 0.247 15 A C 0.558 178.142 177.584 0.000 0.000 1.067 15 A CA 0.112 52.151 52.037 0.003 0.000 0.757 15 A CB -0.184 18.818 19.000 0.003 0.000 0.996 15 A HN 0.496 nan 8.150 nan 0.000 0.504 16 A N 3.417 126.238 122.820 0.000 0.000 2.798 16 A HA 0.531 4.830 4.320 -0.036 0.000 0.316 16 A C 0.186 177.767 177.584 -0.004 0.000 1.506 16 A CA 0.172 52.208 52.037 -0.001 0.000 1.162 16 A CB -0.817 18.182 19.000 -0.000 0.000 1.138 16 A HN 2.068 nan 8.150 nan 0.000 0.532 17 V N -1.438 118.472 119.914 -0.006 0.000 3.181 17 V HA 0.521 4.620 4.120 -0.036 0.000 0.308 17 V C 0.048 176.135 176.094 -0.012 0.000 1.214 17 V CA -0.778 61.516 62.300 -0.010 0.000 1.053 17 V CB 1.620 33.436 31.823 -0.011 0.000 1.069 17 V HN 0.398 nan 8.190 nan 0.000 0.441 18 D N -0.162 120.228 120.400 -0.016 0.000 2.269 18 D HA 0.086 4.704 4.640 -0.036 0.000 0.208 18 D C 0.434 176.719 176.300 -0.024 0.000 0.963 18 D CA 1.543 55.534 54.000 -0.016 0.000 0.864 18 D CB 0.409 41.200 40.800 -0.015 0.000 0.936 18 D HN 0.685 nan 8.370 nan 0.000 0.505 19 C N 1.270 120.552 119.300 -0.029 0.000 2.811 19 C HA 0.405 4.844 4.460 -0.036 0.000 0.352 19 C C -1.404 173.567 174.990 -0.032 0.000 1.098 19 C CA -0.988 58.006 59.018 -0.040 0.000 1.295 19 C CB 0.374 28.084 27.740 -0.050 0.000 1.758 19 C HN -0.005 nan 8.230 nan 0.000 0.488 20 I N 5.917 126.468 120.570 -0.033 0.000 2.396 20 I HA 0.399 4.547 4.170 -0.036 0.000 0.292 20 I C 0.077 176.176 176.117 -0.030 0.000 0.999 20 I CA -0.312 60.974 61.300 -0.024 0.000 1.310 20 I CB 1.416 39.405 38.000 -0.019 0.000 1.404 20 I HN 0.375 nan 8.210 nan 0.000 0.496 21 V N 7.026 126.927 119.914 -0.022 0.000 2.347 21 V HA 0.420 4.518 4.120 -0.036 0.000 0.280 21 V C 0.305 176.384 176.094 -0.025 0.000 1.021 21 V CA -0.538 61.746 62.300 -0.027 0.000 0.847 21 V CB 1.614 33.424 31.823 -0.022 0.000 0.990 21 V HN 0.623 nan 8.190 nan 0.000 0.444 22 V N 2.581 122.473 119.914 -0.037 0.000 3.158 22 V HA 1.086 5.184 4.120 -0.036 0.000 0.315 22 V C 0.235 176.285 176.094 -0.072 0.000 1.148 22 V CA -0.536 61.738 62.300 -0.043 0.000 1.042 22 V CB 1.994 33.795 31.823 -0.037 0.000 1.101 22 V HN 0.830 nan 8.190 nan 0.000 0.448 23 G N -0.518 108.217 108.800 -0.108 0.000 2.482 23 G HA2 0.885 4.824 3.960 -0.036 0.000 0.317 23 G HA3 0.885 4.824 3.960 -0.036 0.000 0.317 23 G C -0.831 173.932 174.900 -0.229 0.000 1.241 23 G CA -0.360 44.621 45.100 -0.198 0.000 0.967 23 G HN 1.616 nan 8.290 nan 0.000 0.482 24 A N 0.784 123.448 122.820 -0.260 0.000 2.435 24 A HA 0.844 5.143 4.320 -0.036 0.000 0.304 24 A C -1.147 176.265 177.584 -0.286 0.000 1.064 24 A CA -0.688 51.228 52.037 -0.202 0.000 0.727 24 A CB 1.138 20.099 19.000 -0.066 0.000 1.284 24 A HN 0.531 nan 8.150 nan 0.000 0.415 25 F N 0.729 120.660 119.950 -0.032 0.000 2.380 25 F HA 0.512 5.031 4.527 -0.014 0.000 0.321 25 F C 1.718 177.517 175.800 -0.001 0.000 1.103 25 F CA 0.388 58.376 58.000 -0.020 0.000 1.067 25 F CB 1.393 40.368 39.000 -0.042 0.000 1.265 25 F HN 0.682 nan 8.300 nan 0.000 0.517 26 A N 0.421 123.375 122.820 0.223 0.000 2.131 26 A HA -0.170 4.128 4.320 -0.036 0.000 0.220 26 A C 1.496 179.139 177.584 0.099 0.000 1.158 26 A CA 1.777 53.888 52.037 0.125 0.000 0.665 26 A CB -0.928 18.138 19.000 0.111 0.000 0.795 26 A HN 0.757 nan 8.150 nan 0.000 0.460 27 D N -2.429 118.039 120.400 0.115 0.000 2.342 27 D HA 0.155 4.774 4.640 -0.036 0.000 0.221 27 D C 0.476 176.815 176.300 0.065 0.000 1.101 27 D CA 0.132 54.171 54.000 0.065 0.000 0.837 27 D CB 0.001 40.819 40.800 0.030 0.000 0.938 27 D HN 0.249 nan 8.370 nan 0.000 0.508 28 K N -1.062 119.392 120.400 0.089 0.000 3.548 28 K HA -0.147 4.151 4.320 -0.036 0.000 0.296 28 K C 0.148 176.800 176.600 0.087 0.000 1.324 28 K CA 1.280 57.609 56.287 0.070 0.000 0.976 28 K CB -2.411 30.114 32.500 0.041 0.000 1.294 28 K HN 0.521 nan 8.250 nan 0.000 0.464 29 T N -0.399 114.232 114.554 0.129 0.000 2.919 29 T HA 0.495 4.823 4.350 -0.036 0.000 0.302 29 T C 0.434 175.271 174.700 0.228 0.000 1.031 29 T CA -0.719 61.466 62.100 0.141 0.000 1.127 29 T CB 0.766 69.671 68.868 0.062 0.000 0.952 29 T HN 0.196 nan 8.240 nan 0.000 0.540 30 L N 3.314 124.618 121.223 0.135 0.000 2.343 30 L HA 0.426 4.745 4.340 -0.036 0.000 0.275 30 L C 1.201 178.128 176.870 0.096 0.000 1.056 30 L CA -1.067 53.822 54.840 0.082 0.000 0.804 30 L CB 1.616 43.698 42.059 0.038 0.000 1.203 30 L HN 1.002 nan 8.230 nan 0.000 0.440 31 S N 1.773 117.485 115.700 0.019 0.000 2.580 31 S HA 0.140 4.588 4.470 -0.036 0.000 0.266 31 S C -1.900 172.717 174.600 0.028 0.000 1.354 31 S CA -0.944 57.268 58.200 0.020 0.000 1.008 31 S CB 0.583 63.746 63.200 -0.061 0.000 0.898 31 S HN 0.424 nan 8.310 nan 0.000 0.555 32 P HA -0.111 nan 4.420 nan 0.000 0.216 32 P C 1.545 178.854 177.300 0.014 0.000 1.153 32 P CA 2.137 65.251 63.100 0.023 0.000 0.858 32 P CB -0.286 31.428 31.700 0.023 0.000 0.789 33 A N -0.383 122.443 122.820 0.010 0.000 1.929 33 A HA -0.004 4.294 4.320 -0.036 0.000 0.216 33 A C 2.302 179.885 177.584 -0.001 0.000 1.176 33 A CA 1.697 53.737 52.037 0.006 0.000 0.628 33 A CB -1.490 17.514 19.000 0.006 0.000 0.816 33 A HN 0.172 nan 8.150 nan 0.000 0.444 34 A N -0.381 122.435 122.820 -0.007 0.000 1.892 34 A HA -0.288 4.010 4.320 -0.036 0.000 0.218 34 A C 2.119 179.703 177.584 -0.001 0.000 1.188 34 A CA 1.953 53.984 52.037 -0.010 0.000 0.631 34 A CB -0.675 18.314 19.000 -0.019 0.000 0.822 34 A HN 0.640 nan 8.150 nan 0.000 0.447 35 Q N -0.823 118.981 119.800 0.007 0.000 2.002 35 Q HA -0.157 4.161 4.340 -0.036 0.000 0.204 35 Q C 2.500 178.504 176.000 0.006 0.000 0.988 35 Q CA 1.738 57.546 55.803 0.009 0.000 0.843 35 Q CB -0.484 28.262 28.738 0.013 0.000 0.908 35 Q HN 0.688 nan 8.270 nan 0.000 0.420 36 A N 0.531 123.354 122.820 0.006 0.000 1.903 36 A HA -0.242 4.056 4.320 -0.036 0.000 0.219 36 A C 1.984 179.569 177.584 0.002 0.000 1.191 36 A CA 1.671 53.711 52.037 0.005 0.000 0.638 36 A CB -0.737 18.267 19.000 0.005 0.000 0.823 36 A HN 0.290 nan 8.150 nan 0.000 0.451 37 L N -0.174 121.050 121.223 0.000 0.000 2.093 37 L HA -0.110 4.208 4.340 -0.036 0.000 0.208 37 L C 2.143 179.012 176.870 -0.001 0.000 1.085 37 L CA 2.154 56.993 54.840 -0.002 0.000 0.755 37 L CB -0.941 41.113 42.059 -0.007 0.000 0.904 37 L HN 0.480 nan 8.230 nan 0.000 0.435 38 D N -1.342 119.058 120.400 -0.000 0.000 2.097 38 D HA -0.192 4.426 4.640 -0.036 0.000 0.195 38 D C 2.427 178.729 176.300 0.003 0.000 0.989 38 D CA 1.501 55.502 54.000 0.002 0.000 0.827 38 D CB 0.139 40.942 40.800 0.004 0.000 0.966 38 D HN 0.261 nan 8.370 nan 0.000 0.456 39 S N -0.548 115.154 115.700 0.003 0.000 2.371 39 S HA -0.025 4.424 4.470 -0.036 0.000 0.224 39 S C 2.136 176.738 174.600 0.003 0.000 1.029 39 S CA 1.420 59.622 58.200 0.004 0.000 0.978 39 S CB -0.434 62.768 63.200 0.004 0.000 0.833 39 S HN 0.275 nan 8.310 nan 0.000 0.466 40 A N 1.073 123.894 122.820 0.003 0.000 2.070 40 A HA 0.017 4.316 4.320 -0.036 0.000 0.220 40 A C 2.210 179.796 177.584 0.003 0.000 1.159 40 A CA 1.768 53.807 52.037 0.003 0.000 0.656 40 A CB -0.730 18.271 19.000 0.002 0.000 0.800 40 A HN 0.900 nan 8.150 nan 0.000 0.453 41 S N -1.856 113.845 115.700 0.003 0.000 2.568 41 S HA 0.273 4.721 4.470 -0.036 0.000 0.232 41 S C 0.311 174.914 174.600 0.004 0.000 0.975 41 S CA 0.311 58.512 58.200 0.003 0.000 0.949 41 S CB -0.215 62.986 63.200 0.002 0.000 0.829 41 S HN 0.544 nan 8.310 nan 0.000 0.479 42 Q N 0.387 120.190 119.800 0.004 0.000 2.463 42 Q HA -0.172 4.146 4.340 -0.036 0.000 0.299 42 Q C 0.791 176.793 176.000 0.004 0.000 1.353 42 Q CA 0.478 56.283 55.803 0.004 0.000 0.828 42 Q CB -2.247 26.493 28.738 0.004 0.000 1.157 42 Q HN 1.298 nan 8.270 nan 0.000 0.436 43 G N -0.656 108.147 108.800 0.004 0.000 2.132 43 G HA2 -0.344 3.595 3.960 -0.036 0.000 0.234 43 G HA3 -0.344 3.595 3.960 -0.036 0.000 0.234 43 G C 0.821 175.724 174.900 0.005 0.000 0.989 43 G CA 0.291 45.394 45.100 0.005 0.000 0.676 43 G HN 0.289 nan 8.290 nan 0.000 0.522 44 R N -0.146 120.357 120.500 0.005 0.000 2.083 44 R HA 0.050 4.369 4.340 -0.036 0.000 0.237 44 R C 2.716 179.018 176.300 0.004 0.000 1.137 44 R CA 1.489 57.592 56.100 0.005 0.000 0.951 44 R CB -0.779 29.524 30.300 0.006 0.000 0.851 44 R HN 0.542 nan 8.270 nan 0.000 0.434 45 L N 0.196 121.420 121.223 0.002 0.000 2.042 45 L HA -0.195 4.124 4.340 -0.036 0.000 0.210 45 L C 2.404 179.277 176.870 0.004 0.000 1.076 45 L CA 1.552 56.392 54.840 0.001 0.000 0.749 45 L CB -0.575 41.483 42.059 -0.001 0.000 0.893 45 L HN 0.222 nan 8.230 nan 0.000 0.432 46 T N -0.593 113.965 114.554 0.006 0.000 2.821 46 T HA -0.106 4.223 4.350 -0.036 0.000 0.267 46 T C 1.912 176.617 174.700 0.008 0.000 1.046 46 T CA 1.148 63.253 62.100 0.008 0.000 1.139 46 T CB -0.052 68.821 68.868 0.008 0.000 0.871 46 T HN 0.457 nan 8.240 nan 0.000 0.454 47 A N 1.296 124.120 122.820 0.007 0.000 1.858 47 A HA 0.006 4.305 4.320 -0.036 0.000 0.216 47 A C 2.209 179.798 177.584 0.008 0.000 1.190 47 A CA 1.268 53.310 52.037 0.007 0.000 0.617 47 A CB -0.851 18.153 19.000 0.007 0.000 0.827 47 A HN 0.493 nan 8.150 nan 0.000 0.443 48 L N -0.686 120.542 121.223 0.007 0.000 2.201 48 L HA -0.131 4.188 4.340 -0.036 0.000 0.212 48 L C 2.459 179.334 176.870 0.008 0.000 1.105 48 L CA 0.591 55.436 54.840 0.008 0.000 0.775 48 L CB -0.460 41.603 42.059 0.007 0.000 0.913 48 L HN 0.357 nan 8.230 nan 0.000 0.440 49 L N -0.530 120.698 121.223 0.008 0.000 2.056 49 L HA -0.167 4.152 4.340 -0.036 0.000 0.207 49 L C 2.887 179.764 176.870 0.012 0.000 1.078 49 L CA 1.099 55.945 54.840 0.011 0.000 0.749 49 L CB -0.598 41.469 42.059 0.014 0.000 0.901 49 L HN 0.242 nan 8.230 nan 0.000 0.433 50 A N -0.125 122.701 122.820 0.011 0.000 1.865 50 A HA -0.219 4.079 4.320 -0.036 0.000 0.217 50 A C 2.341 179.930 177.584 0.010 0.000 1.191 50 A CA 1.450 53.493 52.037 0.010 0.000 0.623 50 A CB -0.559 18.446 19.000 0.009 0.000 0.826 50 A HN 0.267 nan 8.150 nan 0.000 0.444 51 R N -1.349 119.156 120.500 0.009 0.000 2.241 51 R HA -0.059 4.260 4.340 -0.036 0.000 0.224 51 R C 1.293 177.598 176.300 0.009 0.000 1.101 51 R CA 0.869 56.974 56.100 0.009 0.000 0.995 51 R CB -0.397 29.908 30.300 0.008 0.000 0.870 51 R HN 0.910 nan 8.270 nan 0.000 0.463 52 G N 0.962 109.768 108.800 0.010 0.000 2.131 52 G HA2 -0.218 3.720 3.960 -0.036 0.000 0.223 52 G HA3 -0.218 3.720 3.960 -0.036 0.000 0.223 52 G C -0.002 174.904 174.900 0.010 0.000 0.990 52 G CA 0.339 45.445 45.100 0.011 0.000 0.671 52 G HN 0.358 nan 8.290 nan 0.000 0.521 53 D N -0.707 119.699 120.400 0.009 0.000 2.348 53 D HA 0.297 4.916 4.640 -0.036 0.000 0.211 53 D C 0.892 177.196 176.300 0.006 0.000 0.998 53 D CA 0.802 54.808 54.000 0.009 0.000 0.873 53 D CB 0.690 41.496 40.800 0.010 0.000 0.925 53 D HN 0.340 nan 8.370 nan 0.000 0.524 54 V N 1.187 121.104 119.914 0.004 0.000 2.349 54 V HA 0.630 4.729 4.120 -0.036 0.000 0.284 54 V C 0.007 176.101 176.094 0.002 0.000 1.014 54 V CA -1.123 61.176 62.300 -0.001 0.000 0.826 54 V CB 1.183 33.004 31.823 -0.003 0.000 1.009 54 V HN 0.068 nan 8.190 nan 0.000 0.431 55 A N 3.235 126.055 122.820 -0.000 0.000 2.302 55 A HA 0.749 5.048 4.320 -0.036 0.000 0.285 55 A C 1.110 178.694 177.584 -0.000 0.000 1.105 55 A CA 0.211 52.251 52.037 0.005 0.000 0.816 55 A CB 1.121 20.125 19.000 0.007 0.000 1.067 55 A HN 1.038 nan 8.150 nan 0.000 0.489 56 G N 0.434 109.242 108.800 0.012 0.000 3.519 56 G HA2 0.249 4.188 3.960 -0.036 0.000 0.269 56 G HA3 0.249 4.188 3.960 -0.036 0.000 0.269 56 G C 0.407 175.324 174.900 0.028 0.000 1.028 56 G CA -0.036 45.069 45.100 0.008 0.000 0.809 56 G HN 0.846 nan 8.290 nan 0.000 0.521 57 K N 0.390 120.807 120.400 0.030 0.000 2.154 57 K HA 0.434 4.732 4.320 -0.036 0.000 0.264 57 K C -0.255 176.363 176.600 0.030 0.000 1.008 57 K CA -0.415 55.896 56.287 0.040 0.000 0.937 57 K CB 0.477 32.999 32.500 0.037 0.000 1.002 57 K HN -0.137 nan 8.250 nan 0.000 0.469 58 T N 1.531 116.109 114.554 0.041 0.000 2.867 58 T HA 0.077 4.406 4.350 -0.036 0.000 0.290 58 T C 1.198 175.907 174.700 0.014 0.000 1.025 58 T CA 1.534 63.653 62.100 0.031 0.000 1.146 58 T CB -0.139 68.750 68.868 0.035 0.000 1.024 58 T HN 0.954 nan 8.240 nan 0.000 0.519 59 G N 2.743 111.546 108.800 0.004 0.000 2.184 59 G HA2 -0.279 3.659 3.960 -0.036 0.000 0.264 59 G HA3 -0.279 3.659 3.960 -0.036 0.000 0.264 59 G C 0.264 175.161 174.900 -0.004 0.000 0.975 59 G CA 0.182 45.281 45.100 -0.002 0.000 0.642 59 G HN 1.224 nan 8.290 nan 0.000 0.536 60 S N -0.063 115.634 115.700 -0.005 0.000 2.565 60 S HA 0.843 5.292 4.470 -0.036 0.000 0.290 60 S C -0.013 174.577 174.600 -0.016 0.000 1.150 60 S CA 0.475 58.671 58.200 -0.007 0.000 1.058 60 S CB 2.431 65.630 63.200 -0.002 0.000 1.032 60 S HN 1.532 nan 8.310 nan 0.000 0.510 61 T N -1.354 113.191 114.554 -0.015 0.000 2.887 61 T HA 0.813 5.142 4.350 -0.036 0.000 0.292 61 T C -0.879 173.809 174.700 -0.019 0.000 1.087 61 T CA -0.764 61.323 62.100 -0.022 0.000 1.009 61 T CB 1.632 70.485 68.868 -0.025 0.000 1.203 61 T HN 0.631 nan 8.240 nan 0.000 0.518 62 T N 1.822 116.361 114.554 -0.026 0.000 3.071 62 T HA 0.524 4.853 4.350 -0.036 0.000 0.311 62 T C -1.458 173.217 174.700 -0.042 0.000 1.042 62 T CA -0.611 61.475 62.100 -0.022 0.000 1.028 62 T CB 1.425 70.283 68.868 -0.018 0.000 1.068 62 T HN 0.742 nan 8.240 nan 0.000 0.451 63 L N 4.487 125.684 121.223 -0.044 0.000 2.272 63 L HA 0.678 4.997 4.340 -0.036 0.000 0.289 63 L C -1.365 175.414 176.870 -0.151 0.000 1.032 63 L CA -0.460 54.312 54.840 -0.113 0.000 0.810 63 L CB 0.390 42.385 42.059 -0.106 0.000 1.205 63 L HN 0.598 nan 8.230 nan 0.000 0.422 64 L N 5.064 126.164 121.223 -0.205 0.000 2.329 64 L HA 0.520 4.839 4.340 -0.036 0.000 0.279 64 L C -0.523 176.197 176.870 -0.250 0.000 1.014 64 L CA -0.723 54.036 54.840 -0.134 0.000 0.814 64 L CB 1.481 43.507 42.059 -0.054 0.000 1.257 64 L HN 0.507 nan 8.230 nan 0.000 0.424 65 H N 3.475 122.541 119.070 -0.005 0.000 2.504 65 H HA 0.171 4.706 4.556 -0.035 0.000 0.322 65 H C -0.785 174.541 175.328 -0.004 0.000 1.055 65 H CA -0.450 55.595 56.048 -0.005 0.000 1.231 65 H CB 1.526 31.285 29.762 -0.005 0.000 1.417 65 H HN 0.661 nan 8.280 nan 0.000 0.472 66 D N 2.368 122.815 120.400 0.078 0.000 2.718 66 D HA -0.185 4.433 4.640 -0.036 0.000 0.242 66 D C -0.031 176.288 176.300 0.032 0.000 1.123 66 D CA 0.310 54.341 54.000 0.051 0.000 0.690 66 D CB -0.911 39.926 40.800 0.061 0.000 1.059 66 D HN 0.481 nan 8.370 nan 0.000 0.429 67 L N 1.136 122.369 121.223 0.016 0.000 2.462 67 L HA 0.140 4.458 4.340 -0.036 0.000 0.272 67 L C -1.214 175.661 176.870 0.009 0.000 1.166 67 L CA -1.053 53.792 54.840 0.010 0.000 0.880 67 L CB -0.106 41.953 42.059 -0.001 0.000 1.142 67 L HN -0.132 nan 8.230 nan 0.000 0.473 68 P HA -0.012 nan 4.420 nan 0.000 0.265 68 P C 0.789 178.092 177.300 0.005 0.000 1.187 68 P CA 0.669 63.774 63.100 0.008 0.000 0.766 68 P CB 0.845 32.549 31.700 0.007 0.000 0.820 69 G N 0.904 109.707 108.800 0.005 0.000 2.217 69 G HA2 -0.192 3.747 3.960 -0.036 0.000 0.246 69 G HA3 -0.192 3.747 3.960 -0.036 0.000 0.246 69 G C -0.166 174.736 174.900 0.002 0.000 0.990 69 G CA 0.054 45.156 45.100 0.003 0.000 0.627 69 G HN 0.579 nan 8.290 nan 0.000 0.522 70 V N 0.963 120.878 119.914 0.002 0.000 2.417 70 V HA 0.732 4.830 4.120 -0.036 0.000 0.291 70 V C 1.446 177.540 176.094 0.000 0.000 1.024 70 V CA 0.188 62.488 62.300 -0.001 0.000 0.861 70 V CB 1.057 32.877 31.823 -0.005 0.000 0.985 70 V HN 0.795 nan 8.190 nan 0.000 0.436 71 A N 4.052 126.872 122.820 -0.000 0.000 1.902 71 A HA 0.136 4.434 4.320 -0.036 0.000 0.217 71 A C 1.550 179.133 177.584 -0.001 0.000 1.181 71 A CA 1.408 53.445 52.037 0.001 0.000 0.623 71 A CB -0.318 18.682 19.000 0.001 0.000 0.818 71 A HN 1.226 nan 8.150 nan 0.000 0.443 72 A N 0.266 123.083 122.820 -0.004 0.000 2.488 72 A HA 0.453 4.751 4.320 -0.036 0.000 0.249 72 A C -0.913 176.666 177.584 -0.008 0.000 1.083 72 A CA -0.731 51.301 52.037 -0.008 0.000 0.768 72 A CB 0.088 19.079 19.000 -0.015 0.000 1.017 72 A HN 0.304 nan 8.150 nan 0.000 0.496 73 P HA -0.021 nan 4.420 nan 0.000 0.233 73 P C 0.063 177.356 177.300 -0.012 0.000 1.167 73 P CA 0.942 64.047 63.100 0.009 0.000 0.770 73 P CB 0.258 31.974 31.700 0.026 0.000 0.837 74 R N -0.673 119.799 120.500 -0.048 0.000 2.686 74 R HA 0.602 4.920 4.340 -0.036 0.000 0.286 74 R C -1.175 175.067 176.300 -0.097 0.000 0.969 74 R CA -0.907 55.122 56.100 -0.118 0.000 0.898 74 R CB 2.665 32.862 30.300 -0.172 0.000 1.183 74 R HN -0.276 nan 8.270 nan 0.000 0.456 75 V N 3.563 123.406 119.914 -0.117 0.000 2.409 75 V HA 0.346 4.444 4.120 -0.036 0.000 0.291 75 V C -0.889 175.147 176.094 -0.097 0.000 1.020 75 V CA -0.838 61.411 62.300 -0.085 0.000 0.848 75 V CB 1.647 33.435 31.823 -0.058 0.000 0.990 75 V HN 0.499 nan 8.190 nan 0.000 0.430 76 L N 6.736 127.913 121.223 -0.077 0.000 2.272 76 L HA 0.635 4.954 4.340 -0.036 0.000 0.289 76 L C -0.391 176.445 176.870 -0.056 0.000 1.032 76 L CA 0.141 54.940 54.840 -0.069 0.000 0.810 76 L CB 1.518 43.541 42.059 -0.060 0.000 1.205 76 L HN 0.479 nan 8.230 nan 0.000 0.422 77 V N 6.046 125.928 119.914 -0.054 0.000 2.370 77 V HA 0.450 4.548 4.120 -0.036 0.000 0.279 77 V C -0.117 175.943 176.094 -0.056 0.000 1.029 77 V CA -0.710 61.557 62.300 -0.054 0.000 0.870 77 V CB 1.493 33.288 31.823 -0.047 0.000 0.984 77 V HN 0.493 nan 8.190 nan 0.000 0.451 78 V N 3.758 123.631 119.914 -0.069 0.000 2.427 78 V HA 0.601 4.699 4.120 -0.036 0.000 0.286 78 V C 0.951 176.991 176.094 -0.091 0.000 1.034 78 V CA -0.412 61.847 62.300 -0.068 0.000 0.893 78 V CB 1.717 33.502 31.823 -0.064 0.000 0.982 78 V HN 0.972 nan 8.190 nan 0.000 0.452 79 G N 3.584 112.345 108.800 -0.065 0.000 2.378 79 G HA2 0.415 4.353 3.960 -0.036 0.000 0.255 79 G HA3 0.415 4.353 3.960 -0.036 0.000 0.255 79 G C 0.342 175.204 174.900 -0.063 0.000 1.270 79 G CA -0.315 44.747 45.100 -0.064 0.000 0.876 79 G HN 0.762 nan 8.290 nan 0.000 0.521 80 L N 2.208 123.360 121.223 -0.118 0.000 2.693 80 L HA 0.333 4.652 4.340 -0.036 0.000 0.235 80 L C 1.561 178.548 176.870 0.193 0.000 1.127 80 L CA 0.327 55.142 54.840 -0.041 0.000 0.914 80 L CB -0.641 41.096 42.059 -0.537 0.000 1.193 80 L HN 0.946 nan 8.230 nan 0.000 0.502 81 G N 0.693 109.585 108.800 0.153 0.000 2.750 81 G HA2 -0.233 3.706 3.960 -0.036 0.000 0.228 81 G HA3 -0.233 3.706 3.960 -0.036 0.000 0.228 81 G C -0.755 174.318 174.900 0.290 0.000 1.367 81 G CA -0.678 44.540 45.100 0.196 0.000 0.871 81 G HN 0.204 nan 8.290 nan 0.000 0.560 82 D N 0.951 121.478 120.400 0.212 0.000 2.472 82 D HA 0.382 5.001 4.640 -0.036 0.000 0.248 82 D C 1.554 177.981 176.300 0.213 0.000 1.174 82 D CA 0.842 54.947 54.000 0.174 0.000 0.883 82 D CB 0.917 41.776 40.800 0.099 0.000 1.149 82 D HN 0.985 nan 8.370 nan 0.000 0.488 83 A N 3.495 126.361 122.820 0.076 0.000 2.042 83 A HA -0.168 4.130 4.320 -0.036 0.000 0.222 83 A C 2.194 179.746 177.584 -0.054 0.000 1.167 83 A CA 2.008 53.900 52.037 -0.242 0.000 0.649 83 A CB -0.691 17.844 19.000 -0.775 0.000 0.809 83 A HN 0.643 nan 8.150 nan 0.000 0.457 84 G N -0.523 108.272 108.800 -0.008 0.000 2.446 84 G HA2 -0.231 3.707 3.960 -0.036 0.000 0.217 84 G HA3 -0.231 3.707 3.960 -0.036 0.000 0.217 84 G C 1.472 176.410 174.900 0.064 0.000 1.168 84 G CA 1.042 46.150 45.100 0.013 0.000 0.771 84 G HN 0.571 nan 8.290 nan 0.000 0.551 85 K N -0.301 120.163 120.400 0.106 0.000 2.469 85 K HA 0.235 4.534 4.320 -0.036 0.000 0.201 85 K C -0.219 176.474 176.600 0.155 0.000 1.028 85 K CA -0.721 55.630 56.287 0.106 0.000 1.170 85 K CB 0.020 32.573 32.500 0.088 0.000 0.874 85 K HN 0.253 nan 8.250 nan 0.000 0.507 86 F N 0.760 120.750 119.950 0.067 0.000 2.459 86 F HA 0.325 4.836 4.527 -0.026 0.000 0.346 86 F C 1.004 176.831 175.800 0.046 0.000 1.128 86 F CA 1.091 59.154 58.000 0.104 0.000 1.268 86 F CB 0.740 39.859 39.000 0.198 0.000 1.161 86 F HN 0.162 nan 8.300 nan 0.000 0.583 87 G N 2.553 110.999 108.800 -0.590 0.000 2.360 87 G HA2 0.131 4.069 3.960 -0.036 0.000 0.276 87 G HA3 0.131 4.069 3.960 -0.036 0.000 0.276 87 G C -0.073 174.559 174.900 -0.446 0.000 1.256 87 G CA -0.260 44.613 45.100 -0.378 0.000 0.890 87 G HN 0.583 nan 8.290 nan 0.000 0.486 88 V N 1.253 120.980 119.914 -0.310 0.000 2.231 88 V HA -0.119 3.979 4.120 -0.036 0.000 0.248 88 V C 3.386 179.268 176.094 -0.352 0.000 1.054 88 V CA 3.829 65.987 62.300 -0.236 0.000 1.015 88 V CB -1.304 30.358 31.823 -0.267 0.000 0.638 88 V HN 1.229 nan 8.190 nan 0.000 0.444 89 A N 0.252 122.747 122.820 -0.541 0.000 1.855 89 A HA -0.079 4.219 4.320 -0.036 0.000 0.215 89 A C 0.601 177.989 177.584 -0.327 0.000 1.191 89 A CA 1.964 53.652 52.037 -0.582 0.000 0.613 89 A CB -1.903 16.834 19.000 -0.438 0.000 0.829 89 A HN 0.552 nan 8.150 nan 0.000 0.442 90 P HA -0.154 nan 4.420 nan 0.000 0.218 90 P C 1.375 178.531 177.300 -0.240 0.000 1.149 90 P CA 1.079 64.037 63.100 -0.236 0.000 0.817 90 P CB -0.156 31.405 31.700 -0.232 0.000 0.785 91 Y N 0.802 120.759 120.300 -0.573 0.000 2.097 91 Y HA -0.207 4.322 4.550 -0.034 0.000 0.282 91 Y C 1.989 177.820 175.900 -0.116 0.000 1.152 91 Y CA 1.589 59.529 58.100 -0.267 0.000 1.136 91 Y CB -1.186 37.168 38.460 -0.177 0.000 0.975 91 Y HN -0.209 nan 8.280 nan 0.000 0.498 92 L N 0.081 121.159 121.223 -0.242 0.000 2.093 92 L HA -0.186 4.132 4.340 -0.036 0.000 0.208 92 L C 2.415 179.141 176.870 -0.240 0.000 1.085 92 L CA 1.780 56.435 54.840 -0.307 0.000 0.755 92 L CB -0.675 41.261 42.059 -0.205 0.000 0.904 92 L HN 0.125 nan 8.230 nan 0.000 0.435 93 K N 1.083 121.376 120.400 -0.178 0.000 2.148 93 K HA -0.094 4.205 4.320 -0.036 0.000 0.204 93 K C 1.995 178.532 176.600 -0.106 0.000 1.050 93 K CA 1.495 57.715 56.287 -0.112 0.000 0.942 93 K CB -0.242 32.213 32.500 -0.075 0.000 0.724 93 K HN 0.192 nan 8.250 nan 0.000 0.446 94 A N 1.069 123.815 122.820 -0.122 0.000 1.873 94 A HA -0.063 4.235 4.320 -0.036 0.000 0.215 94 A C 2.021 179.519 177.584 -0.144 0.000 1.186 94 A CA 1.494 53.472 52.037 -0.098 0.000 0.616 94 A CB -0.550 18.430 19.000 -0.033 0.000 0.823 94 A HN 0.294 nan 8.150 nan 0.000 0.442 95 I N 0.271 120.688 120.570 -0.254 0.000 2.163 95 I HA -0.214 3.935 4.170 -0.036 0.000 0.243 95 I C 2.709 178.752 176.117 -0.124 0.000 1.085 95 I CA 1.632 62.798 61.300 -0.224 0.000 1.347 95 I CB -2.104 35.696 38.000 -0.333 0.000 1.044 95 I HN 0.346 nan 8.210 nan 0.000 0.408 96 G N 0.777 109.507 108.800 -0.117 0.000 2.440 96 G HA2 -0.250 3.689 3.960 -0.036 0.000 0.218 96 G HA3 -0.250 3.689 3.960 -0.036 0.000 0.218 96 G C 1.321 176.198 174.900 -0.037 0.000 1.154 96 G CA 0.862 45.927 45.100 -0.058 0.000 0.767 96 G HN 0.318 nan 8.290 nan 0.000 0.552 97 D N 1.058 121.429 120.400 -0.049 0.000 2.097 97 D HA -0.059 4.560 4.640 -0.036 0.000 0.195 97 D C 2.868 179.149 176.300 -0.031 0.000 0.989 97 D CA 1.309 55.288 54.000 -0.034 0.000 0.827 97 D CB -0.611 40.167 40.800 -0.037 0.000 0.966 97 D HN 0.290 nan 8.370 nan 0.000 0.456 98 A N 0.379 123.174 122.820 -0.042 0.000 1.892 98 A HA -0.215 4.084 4.320 -0.036 0.000 0.218 98 A C 2.412 179.982 177.584 -0.022 0.000 1.188 98 A CA 2.470 54.485 52.037 -0.036 0.000 0.631 98 A CB -1.027 17.948 19.000 -0.043 0.000 0.822 98 A HN 0.246 nan 8.150 nan 0.000 0.447 99 T N -0.763 113.782 114.554 -0.014 0.000 2.777 99 T HA -0.100 4.229 4.350 -0.036 0.000 0.266 99 T C 2.078 176.779 174.700 0.002 0.000 1.040 99 T CA 1.413 63.514 62.100 0.001 0.000 1.141 99 T CB -0.220 68.662 68.868 0.024 0.000 0.868 99 T HN 0.494 nan 8.240 nan 0.000 0.444 100 R N 0.956 121.458 120.500 0.003 0.000 2.091 100 R HA -0.048 4.271 4.340 -0.036 0.000 0.238 100 R C 2.735 179.034 176.300 -0.002 0.000 1.136 100 R CA 1.425 57.529 56.100 0.006 0.000 0.959 100 R CB -0.470 29.835 30.300 0.007 0.000 0.856 100 R HN 0.355 nan 8.270 nan 0.000 0.437 101 A N 0.547 123.361 122.820 -0.009 0.000 2.019 101 A HA -0.085 4.214 4.320 -0.036 0.000 0.219 101 A C 1.882 179.458 177.584 -0.013 0.000 1.164 101 A CA 1.142 53.172 52.037 -0.011 0.000 0.644 101 A CB -0.194 18.795 19.000 -0.018 0.000 0.805 101 A HN 0.218 nan 8.150 nan 0.000 0.449 102 L N -1.619 119.595 121.223 -0.015 0.000 2.640 102 L HA 0.137 4.456 4.340 -0.036 0.000 0.230 102 L C 2.083 178.943 176.870 -0.016 0.000 1.123 102 L CA 0.144 54.974 54.840 -0.018 0.000 0.900 102 L CB -0.095 41.949 42.059 -0.024 0.000 1.146 102 L HN 0.308 nan 8.230 nan 0.000 0.484 103 K N 0.334 120.727 120.400 -0.011 0.000 2.103 103 K HA -0.069 4.230 4.320 -0.036 0.000 0.207 103 K C 0.141 176.731 176.600 -0.018 0.000 1.048 103 K CA 0.993 57.272 56.287 -0.013 0.000 0.930 103 K CB 0.195 32.693 32.500 -0.003 0.000 0.716 103 K HN 0.132 nan 8.250 nan 0.000 0.444 104 T N -0.361 114.185 114.554 -0.013 0.000 2.861 104 T HA 0.569 4.898 4.350 -0.036 0.000 0.287 104 T C -0.429 174.266 174.700 -0.008 0.000 1.003 104 T CA -0.130 61.962 62.100 -0.013 0.000 0.977 104 T CB 1.870 70.732 68.868 -0.010 0.000 0.996 104 T HN 0.545 nan 8.240 nan 0.000 0.448 105 G N 1.322 110.117 108.800 -0.008 0.000 2.306 105 G HA2 0.290 4.229 3.960 -0.036 0.000 0.262 105 G HA3 0.290 4.229 3.960 -0.036 0.000 0.262 105 G C 0.656 175.556 174.900 -0.001 0.000 1.263 105 G CA 0.003 45.102 45.100 -0.000 0.000 1.088 105 G HN 0.897 nan 8.290 nan 0.000 0.489 106 A N -0.892 121.934 122.820 0.010 0.000 2.119 106 A HA 0.515 4.813 4.320 -0.036 0.000 0.216 106 A C 1.289 178.873 177.584 0.001 0.000 1.152 106 A CA 1.789 53.833 52.037 0.011 0.000 0.708 106 A CB -0.220 18.799 19.000 0.031 0.000 0.805 106 A HN 1.554 nan 8.150 nan 0.000 0.460 107 V N 0.059 119.970 119.914 -0.006 0.000 2.488 107 V HA 0.425 4.523 4.120 -0.036 0.000 0.277 107 V C 1.503 177.582 176.094 -0.025 0.000 1.046 107 V CA 0.512 62.802 62.300 -0.017 0.000 0.986 107 V CB 1.016 32.825 31.823 -0.024 0.000 0.989 107 V HN 0.381 nan 8.190 nan 0.000 0.475 108 G N 3.709 112.492 108.800 -0.028 0.000 2.742 108 G HA2 0.119 4.058 3.960 -0.036 0.000 0.204 108 G HA3 0.119 4.058 3.960 -0.036 0.000 0.204 108 G C 0.487 175.358 174.900 -0.048 0.000 1.126 108 G CA 0.226 45.304 45.100 -0.038 0.000 0.829 108 G HN 0.601 nan 8.290 nan 0.000 0.574 109 T N 0.821 115.351 114.554 -0.040 0.000 2.823 109 T HA 0.731 5.060 4.350 -0.036 0.000 0.279 109 T C -0.570 174.110 174.700 -0.034 0.000 0.998 109 T CA -0.029 62.047 62.100 -0.041 0.000 0.994 109 T CB 1.988 70.837 68.868 -0.032 0.000 0.960 109 T HN 0.510 nan 8.240 nan 0.000 0.448 110 A N 2.294 125.095 122.820 -0.033 0.000 2.572 110 A HA 0.803 5.102 4.320 -0.036 0.000 0.295 110 A C -1.703 175.875 177.584 -0.010 0.000 1.072 110 A CA -0.795 51.229 52.037 -0.023 0.000 0.691 110 A CB 1.462 20.447 19.000 -0.026 0.000 1.291 110 A HN 0.746 nan 8.150 nan 0.000 0.404 111 L N 1.233 122.454 121.223 -0.004 0.000 2.296 111 L HA 0.756 5.074 4.340 -0.036 0.000 0.286 111 L C -1.173 175.705 176.870 0.013 0.000 1.023 111 L CA -0.568 54.278 54.840 0.010 0.000 0.812 111 L CB 1.309 43.373 42.059 0.009 0.000 1.223 111 L HN 0.639 nan 8.230 nan 0.000 0.421 112 L N 4.840 126.081 121.223 0.030 0.000 2.272 112 L HA 0.395 4.714 4.340 -0.036 0.000 0.284 112 L C 1.141 178.035 176.870 0.040 0.000 1.045 112 L CA 0.489 55.348 54.840 0.032 0.000 0.842 112 L CB 0.969 43.056 42.059 0.046 0.000 1.224 112 L HN 0.910 nan 8.230 nan 0.000 0.430 113 T N 1.331 115.904 114.554 0.031 0.000 3.067 113 T HA -0.013 4.315 4.350 -0.036 0.000 0.257 113 T C 1.596 176.334 174.700 0.062 0.000 1.105 113 T CA 0.105 62.228 62.100 0.039 0.000 1.104 113 T CB -0.106 68.775 68.868 0.022 0.000 0.925 113 T HN 0.366 nan 8.240 nan 0.000 0.498 114 L N 3.200 124.464 121.223 0.069 0.000 2.263 114 L HA -0.063 4.256 4.340 -0.036 0.000 0.216 114 L C 2.847 179.873 176.870 0.260 0.000 1.111 114 L CA 1.951 56.866 54.840 0.126 0.000 0.773 114 L CB -1.470 40.640 42.059 0.085 0.000 0.906 114 L HN 0.623 nan 8.230 nan 0.000 0.439 115 T N -2.789 111.895 114.554 0.217 0.000 2.929 115 T HA -0.228 4.100 4.350 -0.036 0.000 0.271 115 T C 1.538 176.328 174.700 0.151 0.000 1.085 115 T CA 1.072 63.315 62.100 0.239 0.000 1.125 115 T CB -0.511 68.451 68.868 0.156 0.000 0.874 115 T HN 0.669 nan 8.240 nan 0.000 0.494 116 E N 1.613 121.882 120.200 0.115 0.000 2.160 116 E HA -0.087 4.241 4.350 -0.036 0.000 0.195 116 E C 0.516 177.159 176.600 0.072 0.000 0.991 116 E CA 0.390 56.835 56.400 0.076 0.000 0.810 116 E CB -0.820 28.914 29.700 0.056 0.000 0.742 116 E HN 0.504 nan 8.360 nan 0.000 0.466 117 L N 2.638 123.922 121.223 0.102 0.000 2.499 117 L HA 0.047 4.366 4.340 -0.036 0.000 0.273 117 L C 0.200 177.123 176.870 0.088 0.000 1.195 117 L CA -0.054 54.840 54.840 0.090 0.000 0.882 117 L CB 0.506 42.634 42.059 0.115 0.000 1.133 117 L HN 0.002 nan 8.230 nan 0.000 0.483 118 T N 3.055 117.656 114.554 0.077 0.000 2.814 118 T HA 0.261 4.589 4.350 -0.036 0.000 0.297 118 T C 0.036 174.816 174.700 0.134 0.000 0.956 118 T CA -0.341 61.796 62.100 0.061 0.000 1.123 118 T CB 0.922 69.813 68.868 0.038 0.000 0.902 118 T HN 0.240 nan 8.240 nan 0.000 0.528 119 V N 5.533 125.455 119.914 0.013 0.000 2.357 119 V HA 0.282 4.381 4.120 -0.036 0.000 0.284 119 V C 0.316 176.339 176.094 -0.118 0.000 1.018 119 V CA -1.179 61.092 62.300 -0.049 0.000 0.841 119 V CB 1.214 32.881 31.823 -0.258 0.000 0.991 119 V HN 0.886 nan 8.190 nan 0.000 0.437 120 K N 4.881 125.242 120.400 -0.064 0.000 2.524 120 K HA 0.359 4.658 4.320 -0.036 0.000 0.279 120 K C 0.794 177.296 176.600 -0.164 0.000 0.993 120 K CA 0.908 57.147 56.287 -0.081 0.000 1.030 120 K CB 0.283 32.759 32.500 -0.039 0.000 0.891 120 K HN 1.448 nan 8.250 nan 0.000 0.488 121 A N 1.509 124.247 122.820 -0.137 0.000 2.979 121 A HA -0.191 4.108 4.320 -0.036 0.000 0.260 121 A C -0.351 177.079 177.584 -0.257 0.000 1.282 121 A CA 1.252 53.196 52.037 -0.155 0.000 0.971 121 A CB -1.354 17.567 19.000 -0.133 0.000 1.124 121 A HN 0.708 nan 8.150 nan 0.000 0.826 122 R N 0.249 120.546 120.500 -0.338 0.000 2.621 122 R HA 0.509 4.827 4.340 -0.036 0.000 0.292 122 R C -0.330 175.869 176.300 -0.168 0.000 0.969 122 R CA -0.157 55.670 56.100 -0.455 0.000 0.887 122 R CB 1.252 30.910 30.300 -1.070 0.000 1.180 122 R HN 0.635 nan 8.270 nan 0.000 0.450 123 D N 0.794 121.175 120.400 -0.033 0.000 2.414 123 D HA 0.199 4.818 4.640 -0.036 0.000 0.251 123 D C 0.956 177.321 176.300 0.108 0.000 1.252 123 D CA -0.429 53.599 54.000 0.047 0.000 0.999 123 D CB 0.474 41.314 40.800 0.066 0.000 1.093 123 D HN 0.365 nan 8.370 nan 0.000 0.515 124 A N -0.119 122.751 122.820 0.083 0.000 1.969 124 A HA 0.094 4.393 4.320 -0.036 0.000 0.218 124 A C 2.162 179.811 177.584 0.107 0.000 1.169 124 A CA 2.037 54.124 52.037 0.082 0.000 0.635 124 A CB -1.295 17.738 19.000 0.055 0.000 0.810 124 A HN 0.678 nan 8.150 nan 0.000 0.445 125 A N -1.314 121.577 122.820 0.118 0.000 1.902 125 A HA -0.189 4.109 4.320 -0.036 0.000 0.217 125 A C 2.014 179.688 177.584 0.150 0.000 1.181 125 A CA 1.530 53.635 52.037 0.113 0.000 0.623 125 A CB -0.922 18.142 19.000 0.108 0.000 0.818 125 A HN 0.871 nan 8.150 nan 0.000 0.443 126 W N 1.190 122.491 121.300 0.003 0.000 2.388 126 W HA -0.174 4.464 4.660 -0.037 0.000 0.294 126 W C 1.711 178.223 176.519 -0.012 0.000 1.212 126 W CA 1.786 59.121 57.345 -0.017 0.000 1.271 126 W CB -0.193 29.225 29.460 -0.070 0.000 1.126 126 W HN 0.384 nan 8.180 nan 0.000 0.535 127 N N 0.616 119.471 118.700 0.258 0.000 2.104 127 N HA -0.232 4.486 4.740 -0.036 0.000 0.190 127 N C 1.632 177.180 175.510 0.064 0.000 1.024 127 N CA 2.425 55.546 53.050 0.118 0.000 0.853 127 N CB -0.702 37.831 38.487 0.075 0.000 1.008 127 N HN 0.238 nan 8.380 nan 0.000 0.424 128 I N 0.329 120.914 120.570 0.025 0.000 2.233 128 I HA -0.177 3.971 4.170 -0.036 0.000 0.243 128 I C 2.295 178.342 176.117 -0.117 0.000 1.093 128 I CA 0.844 62.133 61.300 -0.018 0.000 1.380 128 I CB -0.076 37.923 38.000 -0.002 0.000 1.067 128 I HN 0.055 nan 8.210 nan 0.000 0.413 129 R N 0.078 120.488 120.500 -0.150 0.000 2.083 129 R HA -0.242 4.076 4.340 -0.036 0.000 0.237 129 R C 2.347 178.464 176.300 -0.305 0.000 1.137 129 R CA 1.562 57.533 56.100 -0.214 0.000 0.951 129 R CB -0.303 29.885 30.300 -0.188 0.000 0.851 129 R HN 0.233 nan 8.270 nan 0.000 0.434 130 Q N -0.118 119.422 119.800 -0.433 0.000 2.167 130 Q HA -0.017 4.301 4.340 -0.036 0.000 0.202 130 Q C 1.883 177.699 176.000 -0.307 0.000 0.970 130 Q CA 1.701 57.215 55.803 -0.482 0.000 0.855 130 Q CB -0.133 28.086 28.738 -0.865 0.000 0.911 130 Q HN 0.383 nan 8.270 nan 0.000 0.438 131 A N -0.434 122.262 122.820 -0.208 0.000 1.933 131 A HA -0.134 4.164 4.320 -0.036 0.000 0.218 131 A C 2.173 179.645 177.584 -0.188 0.000 1.175 131 A CA 1.651 53.595 52.037 -0.154 0.000 0.628 131 A CB -0.992 17.983 19.000 -0.043 0.000 0.814 131 A HN 0.337 nan 8.150 nan 0.000 0.444 132 V N 0.351 120.069 119.914 -0.326 0.000 2.323 132 V HA -0.167 3.931 4.120 -0.036 0.000 0.244 132 V C 2.597 178.448 176.094 -0.405 0.000 1.041 132 V CA 3.164 65.076 62.300 -0.647 0.000 1.025 132 V CB -1.251 29.889 31.823 -1.139 0.000 0.656 132 V HN 0.741 nan 8.190 nan 0.000 0.451 133 T N -1.480 112.909 114.554 -0.275 0.000 2.746 133 T HA -0.142 4.187 4.350 -0.036 0.000 0.267 133 T C 1.861 176.533 174.700 -0.046 0.000 1.039 133 T CA 1.904 63.918 62.100 -0.143 0.000 1.142 133 T CB -0.860 67.927 68.868 -0.134 0.000 0.866 133 T HN 0.361 nan 8.240 nan 0.000 0.444 134 V N 1.571 121.427 119.914 -0.097 0.000 2.548 134 V HA -0.103 3.995 4.120 -0.036 0.000 0.249 134 V C 2.998 179.109 176.094 0.029 0.000 1.055 134 V CA 1.778 64.039 62.300 -0.064 0.000 1.065 134 V CB -0.743 30.986 31.823 -0.157 0.000 0.681 134 V HN 0.522 nan 8.190 nan 0.000 0.462 135 S N -0.088 115.642 115.700 0.049 0.000 2.345 135 S HA -0.199 4.249 4.470 -0.036 0.000 0.219 135 S C 1.821 176.545 174.600 0.207 0.000 1.031 135 S CA 1.557 59.839 58.200 0.136 0.000 0.984 135 S CB -0.386 62.959 63.200 0.243 0.000 0.874 135 S HN 0.670 nan 8.310 nan 0.000 0.451 136 D N 0.810 121.393 120.400 0.306 0.000 2.116 136 D HA -0.202 4.416 4.640 -0.036 0.000 0.193 136 D C 1.909 178.328 176.300 0.198 0.000 0.998 136 D CA 1.302 55.481 54.000 0.298 0.000 0.836 136 D CB -0.229 40.767 40.800 0.326 0.000 0.951 136 D HN 0.385 nan 8.370 nan 0.000 0.449 137 H N -0.152 118.966 119.070 0.079 0.000 2.319 137 H HA -0.088 4.447 4.556 -0.035 0.000 0.299 137 H C 1.778 177.152 175.328 0.076 0.000 1.092 137 H CA 1.835 57.911 56.048 0.046 0.000 1.302 137 H CB -0.264 29.493 29.762 -0.007 0.000 1.373 137 H HN 0.227 nan 8.280 nan 0.000 0.497 138 A N 0.339 123.303 122.820 0.239 0.000 2.119 138 A HA 0.102 4.400 4.320 -0.036 0.000 0.217 138 A C 2.513 180.168 177.584 0.117 0.000 1.153 138 A CA 1.143 53.283 52.037 0.170 0.000 0.692 138 A CB -0.533 18.532 19.000 0.107 0.000 0.799 138 A HN 0.522 nan 8.150 nan 0.000 0.458 139 A N -1.734 121.155 122.820 0.115 0.000 2.132 139 A HA 0.218 4.517 4.320 -0.036 0.000 0.213 139 A C 0.847 178.477 177.584 0.076 0.000 1.154 139 A CA -0.171 51.910 52.037 0.074 0.000 0.753 139 A CB -0.506 18.529 19.000 0.058 0.000 0.826 139 A HN 0.521 nan 8.150 nan 0.000 0.469 140 Y N 1.826 122.109 120.300 -0.029 0.000 2.895 140 Y HA 0.154 4.682 4.550 -0.036 0.000 0.334 140 Y C 0.339 176.227 175.900 -0.021 0.000 1.261 140 Y CA 0.663 58.737 58.100 -0.044 0.000 1.560 140 Y CB 0.177 38.570 38.460 -0.112 0.000 1.253 140 Y HN 0.261 nan 8.280 nan 0.000 0.582 141 R N 5.699 125.791 120.500 -0.680 0.000 2.575 141 R HA 0.204 4.522 4.340 -0.036 0.000 0.293 141 R C -1.769 174.050 176.300 -0.802 0.000 0.983 141 R CA -1.039 54.745 56.100 -0.527 0.000 0.887 141 R CB 1.528 31.670 30.300 -0.264 0.000 1.184 141 R HN 0.683 nan 8.270 nan 0.000 0.445 142 Y N 2.182 122.121 120.300 -0.601 0.000 2.335 142 Y HA 0.113 4.641 4.550 -0.036 0.000 0.331 142 Y C 0.804 176.571 175.900 -0.221 0.000 1.094 142 Y CA 0.600 58.486 58.100 -0.356 0.000 1.253 142 Y CB 1.092 39.507 38.460 -0.075 0.000 1.203 142 Y HN 0.769 nan 8.280 nan 0.000 0.508 143 T N 0.905 114.950 114.554 -0.848 0.000 3.080 143 T HA 0.248 4.577 4.350 -0.036 0.000 0.280 143 T C 1.526 175.809 174.700 -0.696 0.000 0.926 143 T CA 0.289 62.034 62.100 -0.592 0.000 0.883 143 T CB -0.182 68.481 68.868 -0.341 0.000 1.194 143 T HN 0.593 nan 8.240 nan 0.000 0.541 144 A N 2.543 124.691 122.820 -1.119 0.000 1.940 144 A HA 0.015 4.313 4.320 -0.036 0.000 0.219 144 A C 2.266 179.591 177.584 -0.431 0.000 1.176 144 A CA 2.034 53.690 52.037 -0.636 0.000 0.631 144 A CB -1.037 17.642 19.000 -0.535 0.000 0.814 144 A HN 0.771 nan 8.150 nan 0.000 0.446 145 T N -3.013 111.333 114.554 -0.347 0.000 3.200 145 T HA 0.563 4.892 4.350 -0.036 0.000 0.284 145 T C 0.206 174.870 174.700 -0.061 0.000 1.009 145 T CA -0.510 61.469 62.100 -0.201 0.000 0.907 145 T CB -0.446 68.274 68.868 -0.247 0.000 1.120 145 T HN 0.183 nan 8.240 nan 0.000 0.534 146 L N 0.658 121.835 121.223 -0.076 0.000 2.473 146 L HA 0.567 4.886 4.340 -0.036 0.000 0.268 146 L C 1.497 178.340 176.870 -0.044 0.000 1.215 146 L CA 0.067 54.884 54.840 -0.037 0.000 0.823 146 L CB 0.382 42.410 42.059 -0.052 0.000 1.099 146 L HN 0.428 nan 8.230 nan 0.000 0.483 147 G N -0.009 108.777 108.800 -0.023 0.000 2.451 147 G HA2 0.049 3.987 3.960 -0.036 0.000 0.188 147 G HA3 0.049 3.987 3.960 -0.036 0.000 0.188 147 G C 1.008 175.898 174.900 -0.018 0.000 1.512 147 G CA -0.105 44.985 45.100 -0.017 0.000 0.679 147 G HN 0.410 nan 8.290 nan 0.000 0.640 148 K N 0.813 121.206 120.400 -0.012 0.000 2.262 148 K HA 0.186 4.485 4.320 -0.036 0.000 0.200 148 K C 1.052 177.643 176.600 -0.016 0.000 1.049 148 K CA -0.128 56.152 56.287 -0.012 0.000 0.979 148 K CB -0.123 32.372 32.500 -0.008 0.000 0.773 148 K HN 0.185 nan 8.250 nan 0.000 0.474 149 K N 2.537 122.928 120.400 -0.015 0.000 2.405 149 K HA -0.076 4.223 4.320 -0.036 0.000 0.276 149 K C -0.419 176.166 176.600 -0.024 0.000 1.099 149 K CA 0.308 56.585 56.287 -0.016 0.000 1.120 149 K CB 0.160 32.653 32.500 -0.011 0.000 0.877 149 K HN -0.257 nan 8.250 nan 0.000 0.472 150 K N 2.317 122.703 120.400 -0.022 0.000 2.368 150 K HA 0.113 4.411 4.320 -0.036 0.000 0.282 150 K C -0.501 176.081 176.600 -0.029 0.000 1.035 150 K CA -0.153 56.119 56.287 -0.026 0.000 0.973 150 K CB 1.237 33.724 32.500 -0.021 0.000 0.957 150 K HN 0.289 nan 8.250 nan 0.000 0.474 151 V N 2.407 122.298 119.914 -0.037 0.000 2.881 151 V HA 0.231 4.329 4.120 -0.036 0.000 0.316 151 V C -0.746 175.324 176.094 -0.040 0.000 1.070 151 V CA -0.898 61.377 62.300 -0.042 0.000 0.976 151 V CB 2.022 33.810 31.823 -0.059 0.000 1.038 151 V HN 0.798 nan 8.190 nan 0.000 0.446 152 D N 2.900 123.277 120.400 -0.038 0.000 2.339 152 D HA 0.112 4.730 4.640 -0.036 0.000 0.256 152 D C 0.501 176.778 176.300 -0.038 0.000 1.214 152 D CA -0.075 53.906 54.000 -0.033 0.000 0.877 152 D CB 1.410 42.194 40.800 -0.027 0.000 1.111 152 D HN 0.549 nan 8.370 nan 0.000 0.478 153 E N 1.718 121.898 120.200 -0.034 0.000 2.250 153 E HA -0.017 4.312 4.350 -0.036 0.000 0.192 153 E C 1.046 177.626 176.600 -0.033 0.000 0.986 153 E CA 0.374 56.753 56.400 -0.035 0.000 0.849 153 E CB -0.014 29.667 29.700 -0.031 0.000 0.797 153 E HN 0.606 nan 8.360 nan 0.000 0.482 154 T N -1.279 113.259 114.554 -0.027 0.000 2.726 154 T HA 0.510 4.838 4.350 -0.036 0.000 0.294 154 T C 0.888 175.571 174.700 -0.028 0.000 1.013 154 T CA 0.029 62.115 62.100 -0.024 0.000 0.996 154 T CB 1.455 70.313 68.868 -0.017 0.000 1.016 154 T HN 0.269 nan 8.240 nan 0.000 0.529 155 G N -0.336 108.449 108.800 -0.026 0.000 2.511 155 G HA2 0.165 4.103 3.960 -0.036 0.000 0.680 155 G HA3 0.165 4.103 3.960 -0.036 0.000 0.680 155 G C -0.887 173.990 174.900 -0.038 0.000 1.289 155 G CA -0.604 44.479 45.100 -0.029 0.000 0.933 155 G HN 1.124 nan 8.290 nan 0.000 0.526 156 L N 0.982 122.181 121.223 -0.041 0.000 2.601 156 L HA 0.461 4.780 4.340 -0.036 0.000 0.277 156 L C 2.004 178.829 176.870 -0.075 0.000 1.219 156 L CA 2.231 57.037 54.840 -0.056 0.000 0.915 156 L CB 0.738 42.766 42.059 -0.052 0.000 1.160 156 L HN 1.305 nan 8.230 nan 0.000 0.494 157 T N -1.237 113.262 114.554 -0.091 0.000 2.964 157 T HA 0.241 4.569 4.350 -0.036 0.000 0.250 157 T C 0.547 175.145 174.700 -0.171 0.000 0.982 157 T CA 0.350 62.382 62.100 -0.112 0.000 0.959 157 T CB 0.155 68.972 68.868 -0.085 0.000 1.141 157 T HN 0.532 nan 8.240 nan 0.000 0.494 158 T N 2.470 116.926 114.554 -0.163 0.000 2.881 158 T HA 0.688 5.017 4.350 -0.036 0.000 0.290 158 T C -1.870 172.719 174.700 -0.186 0.000 1.000 158 T CA -0.551 61.428 62.100 -0.201 0.000 0.978 158 T CB 2.159 70.956 68.868 -0.119 0.000 0.997 158 T HN 0.125 nan 8.240 nan 0.000 0.443 159 L N 3.356 124.422 121.223 -0.262 0.000 2.319 159 L HA 0.773 5.092 4.340 -0.036 0.000 0.281 159 L C -0.099 176.780 176.870 0.015 0.000 1.005 159 L CA -0.743 54.034 54.840 -0.105 0.000 0.828 159 L CB 0.804 42.824 42.059 -0.065 0.000 1.227 159 L HN 0.847 nan 8.230 nan 0.000 0.415 160 A N 6.066 128.903 122.820 0.029 0.000 2.362 160 A HA 0.621 4.919 4.320 -0.036 0.000 0.276 160 A C -0.436 177.198 177.584 0.084 0.000 1.153 160 A CA -0.385 51.688 52.037 0.060 0.000 0.813 160 A CB -0.040 18.979 19.000 0.031 0.000 1.081 160 A HN 0.509 nan 8.150 nan 0.000 0.507 161 I N 2.740 123.373 120.570 0.106 0.000 2.307 161 I HA 0.306 4.455 4.170 -0.036 0.000 0.289 161 I C 0.994 177.150 176.117 0.066 0.000 1.021 161 I CA -0.609 60.746 61.300 0.093 0.000 1.224 161 I CB 0.163 38.220 38.000 0.095 0.000 1.376 161 I HN 0.719 nan 8.210 nan 0.000 0.470 162 A N 4.981 127.836 122.820 0.058 0.000 2.566 162 A HA 0.509 4.808 4.320 -0.036 0.000 0.245 162 A C 0.889 178.504 177.584 0.051 0.000 1.056 162 A CA 1.020 53.086 52.037 0.050 0.000 0.757 162 A CB -0.352 18.677 19.000 0.048 0.000 0.979 162 A HN 1.229 nan 8.150 nan 0.000 0.508 163 G N 1.563 110.389 108.800 0.043 0.000 2.369 163 G HA2 0.427 4.366 3.960 -0.036 0.000 0.295 163 G HA3 0.427 4.366 3.960 -0.036 0.000 0.295 163 G C -0.738 174.183 174.900 0.035 0.000 1.298 163 G CA 0.297 45.421 45.100 0.041 0.000 0.940 163 G HN 1.411 nan 8.290 nan 0.000 0.536 164 D N -1.579 118.840 120.400 0.032 0.000 2.615 164 D HA 0.247 4.865 4.640 -0.036 0.000 0.274 164 D C -0.439 175.876 176.300 0.025 0.000 1.512 164 D CA -0.105 53.911 54.000 0.027 0.000 0.803 164 D CB 0.873 41.688 40.800 0.025 0.000 1.182 164 D HN 0.375 nan 8.370 nan 0.000 0.473 165 D N 0.997 121.412 120.400 0.026 0.000 2.467 165 D HA 0.443 5.061 4.640 -0.036 0.000 0.220 165 D C 1.190 177.501 176.300 0.018 0.000 1.103 165 D CA -0.427 53.587 54.000 0.023 0.000 0.886 165 D CB 1.309 42.125 40.800 0.026 0.000 1.025 165 D HN 0.122 nan 8.370 nan 0.000 0.514 166 A N 4.355 127.185 122.820 0.018 0.000 1.972 166 A HA -0.177 4.122 4.320 -0.036 0.000 0.219 166 A C 2.065 179.654 177.584 0.008 0.000 1.169 166 A CA 1.126 53.172 52.037 0.016 0.000 0.635 166 A CB -0.127 18.885 19.000 0.019 0.000 0.810 166 A HN 0.463 nan 8.150 nan 0.000 0.446 167 R N 0.323 120.828 120.500 0.008 0.000 2.075 167 R HA 0.017 4.336 4.340 -0.036 0.000 0.232 167 R C 2.166 178.461 176.300 -0.008 0.000 1.126 167 R CA 1.869 57.970 56.100 0.002 0.000 0.963 167 R CB -0.982 29.321 30.300 0.006 0.000 0.858 167 R HN 0.361 nan 8.270 nan 0.000 0.435 168 A N 0.717 123.536 122.820 -0.002 0.000 1.873 168 A HA -0.191 4.108 4.320 -0.036 0.000 0.218 168 A C 2.159 179.717 177.584 -0.042 0.000 1.193 168 A CA 1.774 53.804 52.037 -0.011 0.000 0.629 168 A CB -0.945 18.060 19.000 0.007 0.000 0.826 168 A HN 0.378 nan 8.150 nan 0.000 0.447 169 L N -0.507 120.696 121.223 -0.034 0.000 2.042 169 L HA -0.128 4.191 4.340 -0.036 0.000 0.210 169 L C 2.787 179.619 176.870 -0.063 0.000 1.076 169 L CA 2.161 56.968 54.840 -0.055 0.000 0.749 169 L CB -0.532 41.520 42.059 -0.012 0.000 0.893 169 L HN 0.380 nan 8.230 nan 0.000 0.432 170 A N -1.487 121.313 122.820 -0.034 0.000 1.898 170 A HA -0.132 4.166 4.320 -0.036 0.000 0.216 170 A C 2.241 179.789 177.584 -0.059 0.000 1.181 170 A CA 1.851 53.870 52.037 -0.031 0.000 0.620 170 A CB -0.989 18.003 19.000 -0.014 0.000 0.819 170 A HN 0.279 nan 8.150 nan 0.000 0.442 171 V N -0.056 119.819 119.914 -0.064 0.000 2.358 171 V HA -0.158 3.940 4.120 -0.036 0.000 0.246 171 V C 2.816 178.847 176.094 -0.106 0.000 1.047 171 V CA 1.867 64.119 62.300 -0.079 0.000 1.035 171 V CB -1.415 30.373 31.823 -0.058 0.000 0.658 171 V HN 0.608 nan 8.190 nan 0.000 0.452 172 G N -0.390 108.332 108.800 -0.131 0.000 2.442 172 G HA2 -0.207 3.732 3.960 -0.036 0.000 0.219 172 G HA3 -0.207 3.732 3.960 -0.036 0.000 0.219 172 G C 1.666 176.440 174.900 -0.210 0.000 1.141 172 G CA 1.269 46.253 45.100 -0.193 0.000 0.763 172 G HN 0.388 nan 8.290 nan 0.000 0.554 173 V N 1.183 120.990 119.914 -0.177 0.000 2.379 173 V HA -0.020 4.078 4.120 -0.036 0.000 0.245 173 V C 3.271 179.324 176.094 -0.067 0.000 1.044 173 V CA 1.813 64.040 62.300 -0.120 0.000 1.036 173 V CB -0.511 31.296 31.823 -0.027 0.000 0.664 173 V HN 0.475 nan 8.190 nan 0.000 0.453 174 A N -0.063 122.707 122.820 -0.083 0.000 1.858 174 A HA -0.238 4.061 4.320 -0.036 0.000 0.216 174 A C 2.405 179.924 177.584 -0.109 0.000 1.190 174 A CA 2.630 54.606 52.037 -0.102 0.000 0.617 174 A CB -1.103 17.815 19.000 -0.136 0.000 0.827 174 A HN 0.495 nan 8.150 nan 0.000 0.443 175 T N 0.585 115.074 114.554 -0.108 0.000 2.635 175 T HA -0.119 4.209 4.350 -0.036 0.000 0.267 175 T C 2.214 176.876 174.700 -0.064 0.000 1.040 175 T CA 1.962 64.007 62.100 -0.093 0.000 1.156 175 T CB -0.625 68.189 68.868 -0.090 0.000 0.863 175 T HN 0.637 nan 8.240 nan 0.000 0.430 176 A N 1.490 124.272 122.820 -0.064 0.000 1.940 176 A HA -0.184 4.114 4.320 -0.036 0.000 0.219 176 A C 2.203 179.806 177.584 0.032 0.000 1.176 176 A CA 1.842 53.870 52.037 -0.014 0.000 0.631 176 A CB -0.609 18.377 19.000 -0.024 0.000 0.814 176 A HN 0.624 nan 8.150 nan 0.000 0.446 177 E N -0.768 119.449 120.200 0.028 0.000 2.077 177 E HA -0.106 4.222 4.350 -0.036 0.000 0.193 177 E C 2.168 178.802 176.600 0.055 0.000 0.989 177 E CA 0.777 57.218 56.400 0.069 0.000 0.800 177 E CB -0.370 29.364 29.700 0.057 0.000 0.746 177 E HN 0.618 nan 8.360 nan 0.000 0.452 178 G N 0.923 109.700 108.800 -0.039 0.000 2.421 178 G HA2 -0.235 3.703 3.960 -0.036 0.000 0.216 178 G HA3 -0.235 3.703 3.960 -0.036 0.000 0.216 178 G C 1.757 176.666 174.900 0.015 0.000 1.171 178 G CA 0.762 45.816 45.100 -0.077 0.000 0.775 178 G HN 0.117 nan 8.290 nan 0.000 0.543 179 V N 0.845 120.765 119.914 0.011 0.000 2.287 179 V HA -0.218 3.881 4.120 -0.036 0.000 0.248 179 V C 2.606 178.701 176.094 0.001 0.000 1.053 179 V CA 2.453 64.762 62.300 0.015 0.000 1.027 179 V CB -0.486 31.355 31.823 0.031 0.000 0.646 179 V HN 0.595 nan 8.190 nan 0.000 0.447 180 E N -0.441 119.775 120.200 0.026 0.000 2.051 180 E HA -0.243 4.085 4.350 -0.036 0.000 0.192 180 E C 2.046 178.686 176.600 0.066 0.000 0.991 180 E CA 1.512 57.922 56.400 0.017 0.000 0.799 180 E CB -0.288 29.471 29.700 0.097 0.000 0.748 180 E HN 0.495 nan 8.360 nan 0.000 0.449 181 F N 0.874 120.807 119.950 -0.029 0.000 2.065 181 F HA -0.262 4.243 4.527 -0.036 0.000 0.298 181 F C 2.241 178.033 175.800 -0.013 0.000 1.112 181 F CA 1.890 59.876 58.000 -0.024 0.000 1.212 181 F CB -0.592 38.348 39.000 -0.100 0.000 0.975 181 F HN 0.165 nan 8.300 nan 0.000 0.476 182 A N 0.173 123.123 122.820 0.217 0.000 1.883 182 A HA -0.213 4.085 4.320 -0.036 0.000 0.217 182 A C 2.332 179.947 177.584 0.051 0.000 1.186 182 A CA 1.780 53.893 52.037 0.126 0.000 0.624 182 A CB -0.677 18.368 19.000 0.075 0.000 0.822 182 A HN 0.375 nan 8.150 nan 0.000 0.444 183 R N -0.631 119.845 120.500 -0.040 0.000 2.081 183 R HA -0.093 4.226 4.340 -0.036 0.000 0.235 183 R C 2.002 178.280 176.300 -0.036 0.000 1.131 183 R CA 1.233 57.249 56.100 -0.141 0.000 0.960 183 R CB -0.399 29.626 30.300 -0.459 0.000 0.856 183 R HN 0.548 nan 8.270 nan 0.000 0.436 184 E N 1.059 121.267 120.200 0.013 0.000 2.051 184 E HA -0.143 4.185 4.350 -0.036 0.000 0.192 184 E C 2.233 178.902 176.600 0.115 0.000 0.991 184 E CA 0.976 57.450 56.400 0.124 0.000 0.799 184 E CB -0.207 29.520 29.700 0.045 0.000 0.748 184 E HN 0.304 nan 8.360 nan 0.000 0.449 185 L N 0.083 121.351 121.223 0.076 0.000 2.017 185 L HA -0.140 4.178 4.340 -0.036 0.000 0.208 185 L C 2.567 179.515 176.870 0.131 0.000 1.073 185 L CA 1.436 56.351 54.840 0.125 0.000 0.745 185 L CB -0.799 41.353 42.059 0.155 0.000 0.894 185 L HN 0.195 nan 8.230 nan 0.000 0.432 186 G N -0.303 108.583 108.800 0.144 0.000 2.418 186 G HA2 -0.258 3.680 3.960 -0.036 0.000 0.217 186 G HA3 -0.258 3.680 3.960 -0.036 0.000 0.217 186 G C 1.388 176.423 174.900 0.225 0.000 1.158 186 G CA 0.660 45.891 45.100 0.218 0.000 0.771 186 G HN 0.303 nan 8.290 nan 0.000 0.545 187 N N 0.254 119.074 118.700 0.199 0.000 2.223 187 N HA -0.000 4.718 4.740 -0.036 0.000 0.185 187 N C 1.055 176.518 175.510 -0.077 0.000 1.016 187 N CA 0.109 53.208 53.050 0.081 0.000 0.863 187 N CB -0.249 38.289 38.487 0.085 0.000 0.983 187 N HN 0.262 nan 8.380 nan 0.000 0.429 188 L N 2.086 123.333 121.223 0.040 0.000 2.490 188 L HA 0.076 4.395 4.340 -0.036 0.000 0.274 188 L C -1.953 174.878 176.870 -0.064 0.000 1.201 188 L CA -1.327 53.520 54.840 0.011 0.000 0.869 188 L CB 0.299 42.350 42.059 -0.013 0.000 1.123 188 L HN -0.096 nan 8.230 nan 0.000 0.484 189 P HA 0.010 nan 4.420 nan 0.000 0.267 189 P C -1.980 175.318 177.300 -0.002 0.000 1.200 189 P CA -0.916 62.161 63.100 -0.037 0.000 0.772 189 P CB 0.202 31.932 31.700 0.049 0.000 0.855 190 P HA -0.145 nan 4.420 nan 0.000 0.226 190 P C 0.752 178.014 177.300 -0.064 0.000 1.153 190 P CA 1.265 64.339 63.100 -0.043 0.000 0.777 190 P CB -0.190 31.466 31.700 -0.073 0.000 0.794 191 N N -0.413 118.238 118.700 -0.082 0.000 2.396 191 N HA -0.175 4.543 4.740 -0.036 0.000 0.180 191 N C 1.537 176.918 175.510 -0.216 0.000 1.028 191 N CA 1.162 54.126 53.050 -0.144 0.000 0.893 191 N CB -1.174 37.203 38.487 -0.183 0.000 0.967 191 N HN 0.264 nan 8.380 nan 0.000 0.440 192 Y N 0.313 120.504 120.300 -0.181 0.000 2.301 192 Y HA 0.206 4.734 4.550 -0.036 0.000 0.295 192 Y C 1.435 177.050 175.900 -0.475 0.000 1.126 192 Y CA 0.132 58.051 58.100 -0.303 0.000 1.154 192 Y CB -0.139 38.125 38.460 -0.326 0.000 1.075 192 Y HN 0.085 nan 8.280 nan 0.000 0.534 193 C N 3.762 122.959 119.300 -0.171 0.000 2.861 193 C HA 0.281 4.720 4.460 -0.036 0.000 0.542 193 C C 1.012 176.026 174.990 0.040 0.000 1.074 193 C CA -0.671 58.278 59.018 -0.114 0.000 1.232 193 C CB -2.662 25.066 27.740 -0.020 0.000 1.433 193 C HN 0.400 nan 8.230 nan 0.000 0.606 194 T N 1.828 116.417 114.554 0.059 0.000 2.788 194 T HA 0.268 4.597 4.350 -0.036 0.000 0.287 194 T C -1.441 173.340 174.700 0.135 0.000 1.007 194 T CA -1.035 61.114 62.100 0.082 0.000 1.005 194 T CB 0.669 69.573 68.868 0.060 0.000 1.012 194 T HN 0.230 nan 8.240 nan 0.000 0.530 195 P HA -0.086 nan 4.420 nan 0.000 0.215 195 P C 1.782 179.139 177.300 0.095 0.000 1.157 195 P CA 1.743 64.894 63.100 0.085 0.000 0.868 195 P CB -0.442 31.286 31.700 0.047 0.000 0.788 196 A N -0.936 121.938 122.820 0.090 0.000 1.884 196 A HA -0.281 4.018 4.320 -0.036 0.000 0.219 196 A C 2.357 180.012 177.584 0.118 0.000 1.197 196 A CA 2.094 54.183 52.037 0.086 0.000 0.637 196 A CB -2.071 16.975 19.000 0.076 0.000 0.827 196 A HN 0.236 nan 8.150 nan 0.000 0.450 197 Y N -0.367 119.958 120.300 0.042 0.000 2.224 197 Y HA -0.126 4.402 4.550 -0.036 0.000 0.289 197 Y C 2.003 177.945 175.900 0.071 0.000 1.146 197 Y CA 1.788 59.922 58.100 0.058 0.000 1.182 197 Y CB -0.160 38.340 38.460 0.066 0.000 0.983 197 Y HN 0.261 nan 8.280 nan 0.000 0.524 198 L N 0.469 121.832 121.223 0.235 0.000 2.109 198 L HA 0.026 4.345 4.340 -0.036 0.000 0.207 198 L C 2.401 179.302 176.870 0.050 0.000 1.086 198 L CA 1.903 56.845 54.840 0.169 0.000 0.760 198 L CB -1.176 40.995 42.059 0.187 0.000 0.910 198 L HN 0.246 nan 8.230 nan 0.000 0.437 199 A N -0.614 122.229 122.820 0.038 0.000 1.877 199 A HA -0.194 4.105 4.320 -0.036 0.000 0.216 199 A C 1.957 179.537 177.584 -0.006 0.000 1.186 199 A CA 1.827 53.873 52.037 0.016 0.000 0.620 199 A CB -0.785 18.225 19.000 0.018 0.000 0.822 199 A HN 0.508 nan 8.150 nan 0.000 0.443 200 D N -0.402 119.967 120.400 -0.052 0.000 2.117 200 D HA -0.089 4.529 4.640 -0.036 0.000 0.197 200 D C 1.998 178.247 176.300 -0.084 0.000 0.987 200 D CA 1.824 55.780 54.000 -0.072 0.000 0.829 200 D CB -0.846 39.887 40.800 -0.112 0.000 0.961 200 D HN 0.401 nan 8.370 nan 0.000 0.460 201 T N 0.665 115.101 114.554 -0.196 0.000 2.746 201 T HA -0.111 4.217 4.350 -0.036 0.000 0.267 201 T C 2.009 176.817 174.700 0.179 0.000 1.039 201 T CA 1.555 63.602 62.100 -0.089 0.000 1.142 201 T CB -0.226 68.520 68.868 -0.204 0.000 0.866 201 T HN 0.216 nan 8.240 nan 0.000 0.444 202 A N 1.119 124.029 122.820 0.151 0.000 1.929 202 A HA 0.365 4.663 4.320 -0.036 0.000 0.216 202 A C 2.605 180.309 177.584 0.200 0.000 1.176 202 A CA 1.462 53.612 52.037 0.189 0.000 0.628 202 A CB -0.919 18.128 19.000 0.079 0.000 0.816 202 A HN 0.484 nan 8.150 nan 0.000 0.444 203 A N 0.106 123.002 122.820 0.126 0.000 1.873 203 A HA 0.197 4.495 4.320 -0.036 0.000 0.215 203 A C 2.507 180.183 177.584 0.154 0.000 1.186 203 A CA 1.944 54.051 52.037 0.116 0.000 0.616 203 A CB -1.069 17.970 19.000 0.064 0.000 0.823 203 A HN 1.015 nan 8.150 nan 0.000 0.442 204 A N -0.953 121.956 122.820 0.149 0.000 1.908 204 A HA -0.127 4.172 4.320 -0.036 0.000 0.218 204 A C 2.084 179.809 177.584 0.234 0.000 1.181 204 A CA 1.783 53.911 52.037 0.151 0.000 0.627 204 A CB -0.794 18.279 19.000 0.122 0.000 0.818 204 A HN 0.758 nan 8.150 nan 0.000 0.445 205 F N 0.921 121.001 119.950 0.217 0.000 2.075 205 F HA -0.051 4.455 4.527 -0.036 0.000 0.297 205 F C 2.526 178.537 175.800 0.353 0.000 1.113 205 F CA 1.445 59.626 58.000 0.302 0.000 1.218 205 F CB -0.495 38.645 39.000 0.233 0.000 0.984 205 F HN 0.245 nan 8.300 nan 0.000 0.472 206 A N 0.322 123.391 122.820 0.414 0.000 1.940 206 A HA -0.102 4.197 4.320 -0.036 0.000 0.219 206 A C 2.382 180.073 177.584 0.180 0.000 1.176 206 A CA 1.679 53.930 52.037 0.356 0.000 0.631 206 A CB -1.859 17.350 19.000 0.349 0.000 0.814 206 A HN 0.543 nan 8.150 nan 0.000 0.446 207 G N -0.893 107.972 108.800 0.110 0.000 2.598 207 G HA2 -0.080 3.859 3.960 -0.036 0.000 0.215 207 G HA3 -0.080 3.859 3.960 -0.036 0.000 0.215 207 G C 1.434 176.299 174.900 -0.058 0.000 1.131 207 G CA 0.717 45.842 45.100 0.042 0.000 0.785 207 G HN 0.595 nan 8.290 nan 0.000 0.539 208 K N -0.656 119.639 120.400 -0.174 0.000 2.426 208 K HA 0.191 4.489 4.320 -0.036 0.000 0.193 208 K C -0.621 175.515 176.600 -0.774 0.000 1.028 208 K CA 0.030 56.025 56.287 -0.487 0.000 1.047 208 K CB 0.301 32.371 32.500 -0.716 0.000 0.821 208 K HN 0.292 nan 8.250 nan 0.000 0.513 209 F N 1.495 121.350 119.950 -0.158 0.000 2.477 209 F HA 0.295 4.801 4.527 -0.036 0.000 0.335 209 F C -2.377 173.444 175.800 0.035 0.000 1.130 209 F CA -3.063 54.877 58.000 -0.100 0.000 0.948 209 F CB 1.334 40.200 39.000 -0.224 0.000 1.154 209 F HN -0.243 nan 8.300 nan 0.000 0.439 210 P HA 0.237 nan 4.420 nan 0.000 0.267 210 P C 0.758 178.181 177.300 0.205 0.000 1.205 210 P CA 0.605 63.790 63.100 0.142 0.000 0.765 210 P CB 0.856 32.606 31.700 0.083 0.000 0.828 211 G N 1.386 110.247 108.800 0.102 0.000 2.194 211 G HA2 -0.086 3.853 3.960 -0.036 0.000 0.236 211 G HA3 -0.086 3.853 3.960 -0.036 0.000 0.236 211 G C 0.257 175.241 174.900 0.139 0.000 0.987 211 G CA 0.014 45.080 45.100 -0.057 0.000 0.635 211 G HN 0.877 nan 8.290 nan 0.000 0.520 212 A N -0.245 122.800 122.820 0.375 0.000 2.325 212 A HA 0.860 5.159 4.320 -0.036 0.000 0.333 212 A C -0.122 177.661 177.584 0.332 0.000 1.155 212 A CA -0.130 52.205 52.037 0.496 0.000 0.814 212 A CB 1.467 20.784 19.000 0.529 0.000 1.206 212 A HN 0.412 nan 8.150 nan 0.000 0.482 213 E N -0.128 120.280 120.200 0.347 0.000 2.335 213 E HA 0.581 4.909 4.350 -0.036 0.000 0.280 213 E C -1.463 175.234 176.600 0.161 0.000 0.918 213 E CA -0.547 55.977 56.400 0.208 0.000 0.765 213 E CB 2.270 32.067 29.700 0.163 0.000 1.218 213 E HN 0.954 nan 8.360 nan 0.000 0.425 214 A N 3.157 126.045 122.820 0.113 0.000 2.386 214 A HA 0.615 4.914 4.320 -0.036 0.000 0.311 214 A C -1.062 176.560 177.584 0.062 0.000 1.068 214 A CA -0.587 51.487 52.037 0.062 0.000 0.743 214 A CB 1.709 20.748 19.000 0.065 0.000 1.258 214 A HN 0.575 nan 8.150 nan 0.000 0.429 215 E N 2.201 122.432 120.200 0.051 0.000 2.246 215 E HA 0.510 4.839 4.350 -0.036 0.000 0.266 215 E C -1.578 175.044 176.600 0.036 0.000 0.880 215 E CA -0.606 55.831 56.400 0.061 0.000 0.762 215 E CB 1.089 30.849 29.700 0.100 0.000 1.180 215 E HN 0.505 nan 8.360 nan 0.000 0.416 216 I N 5.343 125.929 120.570 0.027 0.000 2.378 216 I HA 0.351 4.499 4.170 -0.036 0.000 0.291 216 I C -0.030 176.090 176.117 0.005 0.000 0.992 216 I CA -0.735 60.569 61.300 0.008 0.000 1.154 216 I CB 0.942 38.948 38.000 0.010 0.000 1.315 216 I HN 0.560 nan 8.210 nan 0.000 0.448 217 L N 5.315 126.527 121.223 -0.019 0.000 2.334 217 L HA 0.426 4.744 4.340 -0.036 0.000 0.275 217 L C 0.022 176.879 176.870 -0.023 0.000 1.036 217 L CA -0.762 54.066 54.840 -0.021 0.000 0.807 217 L CB 1.825 43.850 42.059 -0.056 0.000 1.231 217 L HN 0.588 nan 8.230 nan 0.000 0.438 218 D N -0.473 119.920 120.400 -0.012 0.000 2.588 218 D HA 0.123 4.741 4.640 -0.036 0.000 0.268 218 D C 0.714 177.005 176.300 -0.016 0.000 1.176 218 D CA -0.612 53.381 54.000 -0.011 0.000 1.080 218 D CB 0.451 41.249 40.800 -0.002 0.000 1.186 218 D HN 0.629 nan 8.370 nan 0.000 0.619 219 E N -0.419 119.772 120.200 -0.014 0.000 2.106 219 E HA -0.166 4.163 4.350 -0.036 0.000 0.192 219 E C 1.909 178.503 176.600 -0.010 0.000 0.984 219 E CA 0.986 57.376 56.400 -0.016 0.000 0.806 219 E CB -0.454 29.236 29.700 -0.017 0.000 0.750 219 E HN 0.403 nan 8.360 nan 0.000 0.458 220 A N 1.649 124.467 122.820 -0.004 0.000 1.883 220 A HA -0.279 4.020 4.320 -0.036 0.000 0.217 220 A C 2.239 179.826 177.584 0.005 0.000 1.186 220 A CA 1.938 53.976 52.037 0.001 0.000 0.624 220 A CB -0.649 18.354 19.000 0.004 0.000 0.822 220 A HN 0.326 nan 8.150 nan 0.000 0.444 221 Q N -1.025 118.778 119.800 0.005 0.000 2.084 221 Q HA -0.138 4.181 4.340 -0.036 0.000 0.202 221 Q C 2.228 178.234 176.000 0.011 0.000 0.978 221 Q CA 1.803 57.614 55.803 0.012 0.000 0.844 221 Q CB -0.290 28.456 28.738 0.013 0.000 0.898 221 Q HN 0.732 nan 8.270 nan 0.000 0.426 222 M N 0.065 119.660 119.600 -0.007 0.000 2.175 222 M HA -0.150 4.309 4.480 -0.036 0.000 0.264 222 M C 1.979 178.280 176.300 0.002 0.000 1.063 222 M CA 0.924 56.217 55.300 -0.012 0.000 1.119 222 M CB -0.128 32.449 32.600 -0.039 0.000 1.377 222 M HN 0.082 nan 8.290 nan 0.000 0.415 223 E N 0.874 121.074 120.200 -0.001 0.000 2.048 223 E HA -0.232 4.096 4.350 -0.036 0.000 0.202 223 E C 2.089 178.696 176.600 0.013 0.000 1.021 223 E CA 2.020 58.422 56.400 0.004 0.000 0.825 223 E CB -0.359 29.343 29.700 0.002 0.000 0.756 223 E HN 0.505 nan 8.360 nan 0.000 0.454 224 A N 0.497 123.326 122.820 0.016 0.000 1.933 224 A HA -0.134 4.164 4.320 -0.036 0.000 0.218 224 A C 2.384 179.985 177.584 0.029 0.000 1.175 224 A CA 1.219 53.268 52.037 0.021 0.000 0.628 224 A CB -0.604 18.409 19.000 0.021 0.000 0.814 224 A HN 0.250 nan 8.150 nan 0.000 0.444 225 L N -1.123 120.125 121.223 0.040 0.000 2.552 225 L HA 0.135 4.453 4.340 -0.036 0.000 0.227 225 L C 1.657 178.556 176.870 0.049 0.000 1.146 225 L CA 0.593 55.468 54.840 0.059 0.000 0.858 225 L CB -0.267 41.856 42.059 0.107 0.000 0.969 225 L HN 0.587 nan 8.230 nan 0.000 0.451 226 G N 0.040 108.860 108.800 0.034 0.000 2.147 226 G HA2 -0.321 3.617 3.960 -0.036 0.000 0.244 226 G HA3 -0.321 3.617 3.960 -0.036 0.000 0.244 226 G C 0.385 175.305 174.900 0.032 0.000 1.005 226 G CA -0.049 45.069 45.100 0.031 0.000 0.713 226 G HN 0.313 nan 8.290 nan 0.000 0.515 227 M N 1.699 121.314 119.600 0.024 0.000 3.709 227 M HA 0.301 4.759 4.480 -0.036 0.000 0.197 227 M C 1.928 178.223 176.300 -0.007 0.000 1.511 227 M CA 0.650 55.957 55.300 0.011 0.000 1.688 227 M CB -0.018 32.580 32.600 -0.003 0.000 1.109 227 M HN 0.248 nan 8.290 nan 0.000 0.561 228 G N -0.244 108.559 108.800 0.006 0.000 2.484 228 G HA2 -0.149 3.790 3.960 -0.036 0.000 0.218 228 G HA3 -0.149 3.790 3.960 -0.036 0.000 0.218 228 G C 1.582 176.470 174.900 -0.020 0.000 1.130 228 G CA 0.806 45.904 45.100 -0.002 0.000 0.784 228 G HN 0.536 nan 8.290 nan 0.000 0.543 229 S N -0.098 115.594 115.700 -0.012 0.000 2.345 229 S HA -0.023 4.426 4.470 -0.036 0.000 0.220 229 S C 2.306 176.841 174.600 -0.109 0.000 1.031 229 S CA 1.151 59.331 58.200 -0.033 0.000 0.996 229 S CB -0.311 62.889 63.200 -0.000 0.000 0.882 229 S HN 0.330 nan 8.310 nan 0.000 0.445 230 L N 1.002 122.168 121.223 -0.095 0.000 2.012 230 L HA -0.073 4.246 4.340 -0.036 0.000 0.210 230 L C 2.228 179.013 176.870 -0.142 0.000 1.073 230 L CA 1.637 56.409 54.840 -0.114 0.000 0.748 230 L CB -0.284 41.725 42.059 -0.083 0.000 0.891 230 L HN 0.387 nan 8.230 nan 0.000 0.431 231 L N -1.228 119.927 121.223 -0.113 0.000 2.217 231 L HA -0.141 4.178 4.340 -0.036 0.000 0.211 231 L C 2.534 179.309 176.870 -0.159 0.000 1.107 231 L CA 0.798 55.573 54.840 -0.108 0.000 0.783 231 L CB -0.366 41.655 42.059 -0.063 0.000 0.919 231 L HN 0.215 nan 8.230 nan 0.000 0.442 232 S N -0.424 115.150 115.700 -0.209 0.000 2.368 232 S HA -0.152 4.296 4.470 -0.036 0.000 0.225 232 S C 2.070 176.239 174.600 -0.718 0.000 1.030 232 S CA 1.244 59.248 58.200 -0.326 0.000 0.999 232 S CB -0.229 62.819 63.200 -0.253 0.000 0.844 232 S HN 0.168 nan 8.310 nan 0.000 0.459 233 V N 2.152 121.582 119.914 -0.807 0.000 2.287 233 V HA -0.239 3.859 4.120 -0.036 0.000 0.248 233 V C 2.641 178.526 176.094 -0.348 0.000 1.053 233 V CA 1.839 63.670 62.300 -0.781 0.000 1.027 233 V CB -1.228 30.347 31.823 -0.415 0.000 0.646 233 V HN 0.561 nan 8.190 nan 0.000 0.447 234 A N -0.423 122.261 122.820 -0.226 0.000 2.015 234 A HA -0.211 4.087 4.320 -0.036 0.000 0.219 234 A C 2.367 179.906 177.584 -0.075 0.000 1.163 234 A CA 1.685 53.655 52.037 -0.112 0.000 0.646 234 A CB -0.590 18.358 19.000 -0.086 0.000 0.806 234 A HN 0.492 nan 8.150 nan 0.000 0.448 235 R N -0.445 120.000 120.500 -0.091 0.000 2.096 235 R HA -0.177 4.142 4.340 -0.036 0.000 0.240 235 R C 2.157 178.455 176.300 -0.004 0.000 1.139 235 R CA 1.733 57.810 56.100 -0.038 0.000 0.952 235 R CB -0.657 29.626 30.300 -0.027 0.000 0.854 235 R HN 0.476 nan 8.270 nan 0.000 0.436 236 G N -0.594 108.216 108.800 0.017 0.000 2.471 236 G HA2 -0.159 3.780 3.960 -0.036 0.000 0.219 236 G HA3 -0.159 3.780 3.960 -0.036 0.000 0.219 236 G C 0.398 175.313 174.900 0.027 0.000 1.125 236 G CA 0.493 45.616 45.100 0.037 0.000 0.775 236 G HN 0.353 nan 8.290 nan 0.000 0.548 237 S N -0.452 115.259 115.700 0.018 0.000 2.554 237 S HA 0.568 5.016 4.470 -0.036 0.000 0.278 237 S C 1.474 176.079 174.600 0.008 0.000 1.242 237 S CA 0.175 58.387 58.200 0.019 0.000 1.051 237 S CB 1.584 64.800 63.200 0.026 0.000 0.986 237 S HN 0.357 nan 8.310 nan 0.000 0.502 238 A N 4.356 127.179 122.820 0.005 0.000 2.067 238 A HA 0.077 4.376 4.320 -0.036 0.000 0.219 238 A C 0.850 178.433 177.584 -0.002 0.000 1.158 238 A CA 0.643 52.679 52.037 -0.002 0.000 0.661 238 A CB -0.426 18.569 19.000 -0.008 0.000 0.801 238 A HN 0.812 nan 8.150 nan 0.000 0.452 239 N N 1.998 120.700 118.700 0.002 0.000 2.439 239 N HA 0.145 4.863 4.740 -0.036 0.000 0.243 239 N C -0.511 175.005 175.510 0.010 0.000 1.088 239 N CA -0.041 53.013 53.050 0.007 0.000 0.940 239 N CB 0.517 39.011 38.487 0.012 0.000 1.180 239 N HN 0.209 nan 8.380 nan 0.000 0.505 240 R N 2.235 122.739 120.500 0.007 0.000 2.594 240 R HA 0.331 4.650 4.340 -0.036 0.000 0.272 240 R C -1.881 174.421 176.300 0.003 0.000 1.074 240 R CA -1.529 54.572 56.100 0.001 0.000 1.105 240 R CB -0.308 29.992 30.300 -0.000 0.000 1.008 240 R HN 0.382 nan 8.270 nan 0.000 0.472 241 P HA 0.300 nan 4.420 nan 0.000 0.276 241 P C -0.527 176.767 177.300 -0.011 0.000 1.261 241 P CA -0.371 62.722 63.100 -0.011 0.000 0.800 241 P CB 1.015 32.697 31.700 -0.030 0.000 1.066 242 R N 0.059 120.551 120.500 -0.014 0.000 2.808 242 R HA 0.587 4.905 4.340 -0.036 0.000 0.272 242 R C -1.026 175.246 176.300 -0.046 0.000 0.995 242 R CA -1.106 54.981 56.100 -0.022 0.000 0.917 242 R CB 1.302 31.600 30.300 -0.004 0.000 1.217 242 R HN 0.388 nan 8.270 nan 0.000 0.471 243 L N 2.548 123.728 121.223 -0.071 0.000 2.298 243 L HA 0.523 4.841 4.340 -0.036 0.000 0.284 243 L C -0.783 176.033 176.870 -0.090 0.000 1.013 243 L CA -0.242 54.528 54.840 -0.117 0.000 0.824 243 L CB 0.996 42.920 42.059 -0.225 0.000 1.221 243 L HN 0.503 nan 8.230 nan 0.000 0.418 244 I N 5.736 126.264 120.570 -0.070 0.000 2.321 244 I HA 0.404 4.552 4.170 -0.036 0.000 0.291 244 I C -0.738 175.341 176.117 -0.064 0.000 0.998 244 I CA -0.730 60.539 61.300 -0.052 0.000 1.227 244 I CB 1.533 39.510 38.000 -0.038 0.000 1.368 244 I HN 0.219 nan 8.210 nan 0.000 0.466 245 V N 7.788 127.675 119.914 -0.044 0.000 2.409 245 V HA 0.428 4.527 4.120 -0.036 0.000 0.290 245 V C -0.144 175.894 176.094 -0.093 0.000 1.017 245 V CA -0.468 61.818 62.300 -0.024 0.000 0.841 245 V CB 1.708 33.610 31.823 0.131 0.000 1.003 245 V HN 0.489 nan 8.190 nan 0.000 0.426 246 L N 5.359 126.435 121.223 -0.244 0.000 2.322 246 L HA 0.663 4.982 4.340 -0.036 0.000 0.281 246 L C -0.175 176.538 176.870 -0.261 0.000 1.014 246 L CA -0.665 53.907 54.840 -0.447 0.000 0.815 246 L CB 1.787 43.123 42.059 -1.205 0.000 1.247 246 L HN 0.506 nan 8.230 nan 0.000 0.421 247 K N 3.322 123.744 120.400 0.036 0.000 2.324 247 K HA 0.409 4.707 4.320 -0.036 0.000 0.253 247 K C -1.521 175.423 176.600 0.574 0.000 0.932 247 K CA -0.645 55.782 56.287 0.234 0.000 0.799 247 K CB 2.897 35.473 32.500 0.127 0.000 1.154 247 K HN 0.594 nan 8.250 nan 0.000 0.425 248 W N 4.090 125.599 121.300 0.348 0.000 2.600 248 W HA 0.276 4.914 4.660 -0.036 0.000 0.325 248 W C -1.180 175.396 176.519 0.096 0.000 1.034 248 W CA -0.605 56.851 57.345 0.184 0.000 1.226 248 W CB 1.470 30.932 29.460 0.004 0.000 1.379 248 W HN 0.610 nan 8.180 nan 0.000 0.466 249 N N 3.583 121.905 118.700 -0.630 0.000 3.040 249 N HA 0.252 4.970 4.740 -0.036 0.000 0.305 249 N C 0.554 175.579 175.510 -0.808 0.000 1.611 249 N CA 0.038 52.778 53.050 -0.517 0.000 1.049 249 N CB 0.443 38.776 38.487 -0.256 0.000 1.342 249 N HN 0.547 nan 8.380 nan 0.000 0.497 250 G N -0.912 107.292 108.800 -0.993 0.000 3.088 250 G HA2 0.170 4.108 3.960 -0.036 0.000 0.217 250 G HA3 0.170 4.108 3.960 -0.036 0.000 0.217 250 G C 0.748 175.531 174.900 -0.195 0.000 1.159 250 G CA -0.114 44.603 45.100 -0.639 0.000 0.760 250 G HN 0.419 nan 8.290 nan 0.000 0.550 251 G N -0.481 108.227 108.800 -0.152 0.000 3.993 251 G HA2 0.454 4.393 3.960 -0.036 0.000 0.294 251 G HA3 0.454 4.393 3.960 -0.036 0.000 0.294 251 G C 1.149 176.015 174.900 -0.057 0.000 1.043 251 G CA 0.461 45.532 45.100 -0.049 0.000 0.839 251 G HN 0.746 nan 8.290 nan 0.000 0.516 252 G N 1.920 110.665 108.800 -0.092 0.000 2.752 252 G HA2 -0.494 3.445 3.960 -0.036 0.000 0.349 252 G HA3 -0.494 3.445 3.960 -0.036 0.000 0.349 252 G C 1.078 175.948 174.900 -0.050 0.000 1.181 252 G CA 1.596 46.654 45.100 -0.070 0.000 0.949 252 G HN 0.567 nan 8.290 nan 0.000 0.562 253 D N 1.450 121.830 120.400 -0.033 0.000 2.301 253 D HA 0.525 5.143 4.640 -0.036 0.000 0.206 253 D C 1.550 177.838 176.300 -0.021 0.000 0.979 253 D CA 0.740 54.726 54.000 -0.023 0.000 0.874 253 D CB -0.138 40.650 40.800 -0.019 0.000 0.968 253 D HN 0.855 nan 8.370 nan 0.000 0.510 254 A N 0.989 123.794 122.820 -0.024 0.000 2.520 254 A HA 0.103 4.401 4.320 -0.036 0.000 0.235 254 A C 0.375 177.930 177.584 -0.048 0.000 1.065 254 A CA -0.209 51.807 52.037 -0.034 0.000 0.764 254 A CB 0.045 19.028 19.000 -0.027 0.000 1.002 254 A HN 0.107 nan 8.150 nan 0.000 0.502 255 R N 1.916 122.373 120.500 -0.071 0.000 2.585 255 R HA 0.204 4.523 4.340 -0.036 0.000 0.275 255 R C -2.207 173.990 176.300 -0.173 0.000 1.018 255 R CA -0.589 55.458 56.100 -0.088 0.000 1.072 255 R CB 0.075 30.320 30.300 -0.093 0.000 0.953 255 R HN 0.573 nan 8.270 nan 0.000 0.419 256 P HA 0.066 nan 4.420 nan 0.000 0.279 256 P C -1.234 175.928 177.300 -0.229 0.000 1.252 256 P CA -0.367 62.667 63.100 -0.111 0.000 0.811 256 P CB 0.568 32.271 31.700 0.006 0.000 1.035 257 Y N -0.264 120.077 120.300 0.068 0.000 2.335 257 Y HA 0.317 4.846 4.550 -0.035 0.000 0.331 257 Y C 0.635 176.621 175.900 0.143 0.000 1.094 257 Y CA -0.231 57.944 58.100 0.124 0.000 1.253 257 Y CB 0.736 39.220 38.460 0.039 0.000 1.203 257 Y HN -0.015 nan 8.280 nan 0.000 0.508 258 V N 5.754 125.849 119.914 0.301 0.000 2.444 258 V HA 0.369 4.468 4.120 -0.036 0.000 0.294 258 V C -0.356 175.885 176.094 0.245 0.000 1.022 258 V CA -0.965 61.455 62.300 0.200 0.000 0.850 258 V CB 1.297 33.214 31.823 0.157 0.000 0.992 258 V HN 0.594 nan 8.190 nan 0.000 0.426 259 L N 5.151 126.495 121.223 0.201 0.000 2.307 259 L HA 0.686 5.005 4.340 -0.036 0.000 0.284 259 L C -0.662 176.289 176.870 0.136 0.000 1.023 259 L CA -0.805 54.143 54.840 0.179 0.000 0.810 259 L CB 2.001 44.165 42.059 0.175 0.000 1.231 259 L HN 0.353 nan 8.230 nan 0.000 0.423 260 V N 2.077 122.079 119.914 0.146 0.000 2.407 260 V HA 0.591 4.690 4.120 -0.036 0.000 0.291 260 V C 0.397 176.558 176.094 0.112 0.000 1.018 260 V CA -0.461 61.918 62.300 0.132 0.000 0.842 260 V CB 1.541 33.465 31.823 0.168 0.000 0.996 260 V HN 0.881 nan 8.190 nan 0.000 0.426 261 G N 3.133 111.981 108.800 0.080 0.000 2.415 261 G HA2 0.490 4.428 3.960 -0.036 0.000 0.327 261 G HA3 0.490 4.428 3.960 -0.036 0.000 0.327 261 G C -0.616 174.320 174.900 0.061 0.000 1.182 261 G CA -0.698 44.445 45.100 0.071 0.000 0.924 261 G HN 0.619 nan 8.290 nan 0.000 0.470 262 K N 1.680 122.118 120.400 0.064 0.000 2.338 262 K HA 0.289 4.587 4.320 -0.036 0.000 0.290 262 K C 0.586 177.212 176.600 0.043 0.000 1.069 262 K CA -0.270 56.046 56.287 0.049 0.000 0.941 262 K CB 0.406 32.938 32.500 0.053 0.000 1.023 262 K HN 0.439 nan 8.250 nan 0.000 0.477 263 G N 6.522 115.341 108.800 0.033 0.000 4.464 263 G HA2 0.209 4.147 3.960 -0.036 0.000 0.297 263 G HA3 0.209 4.147 3.960 -0.036 0.000 0.297 263 G C -0.034 174.885 174.900 0.033 0.000 1.342 263 G CA -0.517 44.607 45.100 0.040 0.000 1.335 263 G HN 0.557 nan 8.290 nan 0.000 0.609 264 I N 2.896 123.481 120.570 0.024 0.000 2.406 264 I HA 0.049 4.198 4.170 -0.036 0.000 0.293 264 I C 1.872 178.010 176.117 0.036 0.000 1.101 264 I CA 0.224 61.532 61.300 0.014 0.000 1.334 264 I CB 0.487 38.477 38.000 -0.016 0.000 1.421 264 I HN 0.325 nan 8.210 nan 0.000 0.513 265 T N 3.564 118.157 114.554 0.065 0.000 3.014 265 T HA 0.019 4.347 4.350 -0.036 0.000 0.263 265 T C 0.297 175.105 174.700 0.180 0.000 1.078 265 T CA 0.524 62.685 62.100 0.101 0.000 1.135 265 T CB 0.134 69.062 68.868 0.099 0.000 0.895 265 T HN 0.288 nan 8.240 nan 0.000 0.480 266 F N 0.759 120.699 119.950 -0.015 0.000 2.619 266 F HA 0.549 5.054 4.527 -0.036 0.000 0.308 266 F C -2.202 173.591 175.800 -0.012 0.000 1.097 266 F CA -1.664 56.321 58.000 -0.025 0.000 0.953 266 F CB 2.249 41.229 39.000 -0.033 0.000 1.287 266 F HN -0.130 nan 8.300 nan 0.000 0.446 267 D N 2.104 121.954 120.400 -0.917 0.000 2.454 267 D HA 0.197 4.815 4.640 -0.036 0.000 0.247 267 D C 0.764 176.715 176.300 -0.582 0.000 1.129 267 D CA 0.054 53.740 54.000 -0.523 0.000 0.877 267 D CB 1.401 41.999 40.800 -0.338 0.000 1.082 267 D HN 0.617 nan 8.370 nan 0.000 0.537 268 T N 0.550 114.994 114.554 -0.184 0.000 3.072 268 T HA 0.172 4.500 4.350 -0.036 0.000 0.266 268 T C 1.605 176.278 174.700 -0.045 0.000 1.127 268 T CA 0.913 63.007 62.100 -0.011 0.000 1.107 268 T CB -0.035 68.907 68.868 0.123 0.000 0.910 268 T HN 0.596 nan 8.240 nan 0.000 0.513 269 G N 0.629 109.387 108.800 -0.069 0.000 2.241 269 G HA2 0.134 4.072 3.960 -0.036 0.000 0.244 269 G HA3 0.134 4.072 3.960 -0.036 0.000 0.244 269 G C 1.194 176.084 174.900 -0.017 0.000 0.998 269 G CA 0.380 45.451 45.100 -0.048 0.000 0.621 269 G HN 1.816 nan 8.290 nan 0.000 0.519 270 G N -1.306 107.502 108.800 0.014 0.000 2.553 270 G HA2 -0.052 3.886 3.960 -0.036 0.000 0.242 270 G HA3 -0.052 3.886 3.960 -0.036 0.000 0.242 270 G C 1.083 175.975 174.900 -0.012 0.000 1.277 270 G CA 1.459 46.579 45.100 0.032 0.000 0.910 270 G HN 1.345 nan 8.290 nan 0.000 0.576 271 V N 1.302 121.189 119.914 -0.045 0.000 2.324 271 V HA -0.172 3.927 4.120 -0.036 0.000 0.250 271 V C 1.934 177.985 176.094 -0.072 0.000 1.060 271 V CA 2.350 64.612 62.300 -0.064 0.000 1.042 271 V CB -0.509 31.254 31.823 -0.100 0.000 0.650 271 V HN 0.628 nan 8.190 nan 0.000 0.450 272 N N 1.701 120.342 118.700 -0.098 0.000 3.167 272 N HA 0.059 4.777 4.740 -0.036 0.000 0.318 272 N C -0.041 175.436 175.510 -0.054 0.000 1.268 272 N CA -0.035 52.967 53.050 -0.080 0.000 1.197 272 N CB -0.186 38.239 38.487 -0.102 0.000 1.464 272 N HN 0.299 nan 8.380 nan 0.000 0.555 273 L N 1.076 122.277 121.223 -0.037 0.000 2.543 273 L HA -0.052 4.266 4.340 -0.036 0.000 0.285 273 L C 0.437 177.293 176.870 -0.022 0.000 1.236 273 L CA 0.383 55.211 54.840 -0.019 0.000 0.871 273 L CB 0.394 42.450 42.059 -0.006 0.000 1.121 273 L HN 0.079 nan 8.230 nan 0.000 0.501 274 K N 3.108 123.496 120.400 -0.020 0.000 2.294 274 K HA 0.095 4.394 4.320 -0.036 0.000 0.288 274 K C 0.742 177.338 176.600 -0.005 0.000 1.072 274 K CA 0.713 56.987 56.287 -0.022 0.000 0.960 274 K CB 0.059 32.539 32.500 -0.035 0.000 1.043 274 K HN 0.821 nan 8.250 nan 0.000 0.455 275 T N -0.748 113.801 114.554 -0.009 0.000 3.010 275 T HA 0.033 4.362 4.350 -0.036 0.000 0.257 275 T C 1.081 175.780 174.700 -0.002 0.000 1.020 275 T CA -0.103 61.996 62.100 -0.002 0.000 0.938 275 T CB 0.262 69.126 68.868 -0.006 0.000 1.049 275 T HN 0.401 nan 8.240 nan 0.000 0.522 276 Q N 1.073 120.870 119.800 -0.005 0.000 2.198 276 Q HA 0.524 4.842 4.340 -0.036 0.000 0.209 276 Q C 0.516 176.517 176.000 0.001 0.000 0.848 276 Q CA -0.063 55.737 55.803 -0.005 0.000 0.974 276 Q CB 0.960 29.691 28.738 -0.011 0.000 1.115 276 Q HN 0.723 nan 8.270 nan 0.000 0.494 277 G N -1.455 107.349 108.800 0.006 0.000 2.674 277 G HA2 0.184 4.122 3.960 -0.036 0.000 0.686 277 G HA3 0.184 4.122 3.960 -0.036 0.000 0.686 277 G C 0.329 175.238 174.900 0.015 0.000 1.195 277 G CA -0.473 44.635 45.100 0.013 0.000 0.776 277 G HN 0.458 nan 8.290 nan 0.000 0.654 278 G N -0.144 108.672 108.800 0.026 0.000 2.213 278 G HA2 -0.214 3.725 3.960 -0.036 0.000 0.236 278 G HA3 -0.214 3.725 3.960 -0.036 0.000 0.236 278 G C 1.665 176.583 174.900 0.029 0.000 0.991 278 G CA 1.072 46.191 45.100 0.031 0.000 0.629 278 G HN 2.027 nan 8.290 nan 0.000 0.517 279 I N 1.625 122.211 120.570 0.027 0.000 2.229 279 I HA -0.290 3.858 4.170 -0.036 0.000 0.250 279 I C 2.775 178.969 176.117 0.128 0.000 1.096 279 I CA 2.783 64.106 61.300 0.037 0.000 1.358 279 I CB 0.031 38.077 38.000 0.076 0.000 1.047 279 I HN 0.524 nan 8.210 nan 0.000 0.422 280 E N 0.601 120.884 120.200 0.137 0.000 2.333 280 E HA -0.279 4.049 4.350 -0.036 0.000 0.198 280 E C 1.460 178.138 176.600 0.129 0.000 1.007 280 E CA 1.326 57.822 56.400 0.160 0.000 0.845 280 E CB -0.511 29.239 29.700 0.083 0.000 0.766 280 E HN 0.646 nan 8.360 nan 0.000 0.507 281 E N -0.301 119.957 120.200 0.096 0.000 2.489 281 E HA 0.081 4.410 4.350 -0.036 0.000 0.193 281 E C 1.015 177.637 176.600 0.037 0.000 1.057 281 E CA -0.011 56.454 56.400 0.108 0.000 0.866 281 E CB 0.092 29.896 29.700 0.173 0.000 0.916 281 E HN 0.137 nan 8.360 nan 0.000 0.500 282 M N 0.399 119.959 119.600 -0.066 0.000 2.628 282 M HA -0.021 4.437 4.480 -0.036 0.000 0.232 282 M C 1.599 177.802 176.300 -0.161 0.000 1.128 282 M CA 0.799 55.932 55.300 -0.277 0.000 1.040 282 M CB -0.524 31.643 32.600 -0.723 0.000 1.608 282 M HN 0.062 nan 8.290 nan 0.000 0.507 283 K N -0.294 120.108 120.400 0.004 0.000 2.362 283 K HA -0.141 4.157 4.320 -0.036 0.000 0.200 283 K C 0.683 177.146 176.600 -0.227 0.000 1.046 283 K CA 1.193 57.440 56.287 -0.068 0.000 0.952 283 K CB -0.254 32.123 32.500 -0.205 0.000 0.753 283 K HN 0.207 nan 8.250 nan 0.000 0.466 284 Y N 1.316 121.642 120.300 0.044 0.000 2.490 284 Y HA 0.069 4.598 4.550 -0.035 0.000 0.281 284 Y C 1.039 176.945 175.900 0.009 0.000 1.174 284 Y CA -0.072 58.040 58.100 0.021 0.000 1.295 284 Y CB -0.068 38.399 38.460 0.012 0.000 1.062 284 Y HN 0.150 nan 8.280 nan 0.000 0.522 285 D N 0.135 120.585 120.400 0.083 0.000 2.363 285 D HA -0.046 4.572 4.640 -0.036 0.000 0.226 285 D C 1.430 177.760 176.300 0.049 0.000 1.020 285 D CA 0.587 54.611 54.000 0.040 0.000 0.892 285 D CB 0.072 40.845 40.800 -0.045 0.000 0.900 285 D HN 0.352 nan 8.370 nan 0.000 0.531 286 M N -2.425 117.220 119.600 0.075 0.000 2.371 286 M HA 0.250 4.708 4.480 -0.036 0.000 0.246 286 M C 1.528 177.886 176.300 0.097 0.000 1.103 286 M CA -0.085 55.263 55.300 0.080 0.000 1.010 286 M CB -0.869 31.782 32.600 0.084 0.000 1.457 286 M HN -0.167 nan 8.290 nan 0.000 0.486 287 C N 1.573 120.941 119.300 0.114 0.000 2.410 287 C HA -0.000 4.438 4.460 -0.036 0.000 0.281 287 C C 2.833 177.866 174.990 0.072 0.000 1.318 287 C CA 1.222 60.302 59.018 0.103 0.000 1.776 287 C CB -1.795 26.006 27.740 0.101 0.000 1.942 287 C HN 0.824 nan 8.230 nan 0.000 0.508 288 G N 0.757 109.596 108.800 0.065 0.000 2.446 288 G HA2 -0.053 3.886 3.960 -0.036 0.000 0.217 288 G HA3 -0.053 3.886 3.960 -0.036 0.000 0.217 288 G C 1.788 176.724 174.900 0.061 0.000 1.168 288 G CA 1.217 46.351 45.100 0.058 0.000 0.771 288 G HN 0.557 nan 8.290 nan 0.000 0.551 289 G N 1.060 109.899 108.800 0.065 0.000 2.414 289 G HA2 0.059 3.997 3.960 -0.036 0.000 0.215 289 G HA3 0.059 3.997 3.960 -0.036 0.000 0.215 289 G C 2.116 177.062 174.900 0.078 0.000 1.188 289 G CA 1.619 46.758 45.100 0.065 0.000 0.783 289 G HN 0.679 nan 8.290 nan 0.000 0.537 290 A N 0.765 123.642 122.820 0.096 0.000 1.892 290 A HA -0.138 4.160 4.320 -0.036 0.000 0.218 290 A C 2.646 180.287 177.584 0.095 0.000 1.188 290 A CA 3.218 55.326 52.037 0.117 0.000 0.631 290 A CB -1.189 17.884 19.000 0.121 0.000 0.822 290 A HN 0.606 nan 8.150 nan 0.000 0.447 291 T N -2.060 112.534 114.554 0.068 0.000 3.014 291 T HA -0.007 4.322 4.350 -0.036 0.000 0.263 291 T C 1.686 176.412 174.700 0.042 0.000 1.078 291 T CA 1.352 63.481 62.100 0.048 0.000 1.135 291 T CB -0.891 67.997 68.868 0.033 0.000 0.895 291 T HN 0.737 nan 8.240 nan 0.000 0.480 292 V N -0.247 119.697 119.914 0.050 0.000 2.548 292 V HA 0.116 4.215 4.120 -0.036 0.000 0.249 292 V C 2.444 178.566 176.094 0.047 0.000 1.055 292 V CA 0.811 63.146 62.300 0.058 0.000 1.065 292 V CB -1.105 30.757 31.823 0.065 0.000 0.681 292 V HN 0.431 nan 8.190 nan 0.000 0.462 293 I N 2.022 122.607 120.570 0.024 0.000 2.252 293 I HA -0.053 4.095 4.170 -0.036 0.000 0.245 293 I C 2.816 178.867 176.117 -0.110 0.000 1.102 293 I CA 1.756 63.042 61.300 -0.023 0.000 1.385 293 I CB -0.977 37.031 38.000 0.014 0.000 1.064 293 I HN 0.417 nan 8.210 nan 0.000 0.414 294 G N 0.179 108.947 108.800 -0.054 0.000 2.476 294 G HA2 -0.266 3.673 3.960 -0.036 0.000 0.218 294 G HA3 -0.266 3.673 3.960 -0.036 0.000 0.218 294 G C 1.653 176.469 174.900 -0.139 0.000 1.164 294 G CA 1.619 46.658 45.100 -0.102 0.000 0.768 294 G HN 0.311 nan 8.290 nan 0.000 0.560 295 T N 0.555 115.079 114.554 -0.051 0.000 2.746 295 T HA -0.112 4.216 4.350 -0.036 0.000 0.267 295 T C 1.925 176.576 174.700 -0.081 0.000 1.039 295 T CA 1.058 63.132 62.100 -0.043 0.000 1.142 295 T CB -0.323 68.566 68.868 0.035 0.000 0.866 295 T HN 0.274 nan 8.240 nan 0.000 0.444 296 F N 1.751 121.586 119.950 -0.193 0.000 2.091 296 F HA -0.219 4.287 4.527 -0.036 0.000 0.299 296 F C 2.300 177.881 175.800 -0.365 0.000 1.103 296 F CA 1.156 59.023 58.000 -0.222 0.000 1.228 296 F CB -0.394 38.499 39.000 -0.179 0.000 0.984 296 F HN -0.094 nan 8.300 nan 0.000 0.477 297 V N 0.387 119.985 119.914 -0.527 0.000 2.287 297 V HA -0.357 3.741 4.120 -0.036 0.000 0.248 297 V C 2.683 178.453 176.094 -0.540 0.000 1.053 297 V CA 1.875 63.657 62.300 -0.862 0.000 1.027 297 V CB -1.511 29.589 31.823 -1.205 0.000 0.646 297 V HN 0.510 nan 8.190 nan 0.000 0.447 298 A N -0.329 122.254 122.820 -0.396 0.000 1.908 298 A HA -0.250 4.048 4.320 -0.036 0.000 0.218 298 A C 2.386 179.735 177.584 -0.392 0.000 1.181 298 A CA 2.624 54.475 52.037 -0.309 0.000 0.627 298 A CB -0.995 17.884 19.000 -0.202 0.000 0.818 298 A HN 0.526 nan 8.150 nan 0.000 0.445 299 T N -0.645 113.623 114.554 -0.478 0.000 2.821 299 T HA -0.074 4.255 4.350 -0.036 0.000 0.267 299 T C 1.867 175.989 174.700 -0.962 0.000 1.046 299 T CA 1.456 63.211 62.100 -0.575 0.000 1.139 299 T CB -0.307 68.257 68.868 -0.506 0.000 0.871 299 T HN 0.164 nan 8.240 nan 0.000 0.454 300 V N 1.390 120.588 119.914 -1.194 0.000 2.255 300 V HA -0.079 4.020 4.120 -0.036 0.000 0.243 300 V C 2.575 178.082 176.094 -0.977 0.000 1.038 300 V CA 1.276 62.647 62.300 -1.548 0.000 1.008 300 V CB -0.353 30.734 31.823 -1.228 0.000 0.645 300 V HN 0.256 nan 8.190 nan 0.000 0.449 301 K N 0.460 120.455 120.400 -0.675 0.000 2.281 301 K HA -0.056 4.242 4.320 -0.036 0.000 0.203 301 K C 1.903 178.329 176.600 -0.290 0.000 1.046 301 K CA 1.462 57.492 56.287 -0.429 0.000 0.938 301 K CB -0.565 31.765 32.500 -0.282 0.000 0.737 301 K HN 0.506 nan 8.250 nan 0.000 0.458 302 A N 0.569 123.195 122.820 -0.323 0.000 2.238 302 A HA 0.011 4.309 4.320 -0.036 0.000 0.210 302 A C -0.089 177.396 177.584 -0.165 0.000 1.179 302 A CA 0.031 51.945 52.037 -0.204 0.000 0.827 302 A CB -0.082 18.802 19.000 -0.193 0.000 0.856 302 A HN 0.398 nan 8.150 nan 0.000 0.488 303 E N -0.015 120.029 120.200 -0.260 0.000 2.252 303 E HA -0.184 4.145 4.350 -0.036 0.000 0.218 303 E C -0.805 175.872 176.600 0.129 0.000 1.253 303 E CA 0.196 56.578 56.400 -0.030 0.000 0.705 303 E CB -1.971 27.795 29.700 0.110 0.000 1.172 303 E HN 0.623 nan 8.360 nan 0.000 0.369 304 L N 1.197 122.444 121.223 0.040 0.000 2.416 304 L HA 0.168 4.486 4.340 -0.036 0.000 0.272 304 L C -1.211 175.831 176.870 0.286 0.000 1.161 304 L CA -1.767 53.131 54.840 0.097 0.000 0.845 304 L CB 0.022 42.069 42.059 -0.019 0.000 1.119 304 L HN -0.027 nan 8.230 nan 0.000 0.464 305 P HA 0.131 nan 4.420 nan 0.000 0.232 305 P C -0.712 176.651 177.300 0.104 0.000 1.738 305 P CA 0.322 63.492 63.100 0.116 0.000 0.948 305 P CB -0.635 31.099 31.700 0.057 0.000 1.943 306 I N -3.150 117.526 120.570 0.177 0.000 2.969 306 I HA 0.540 4.688 4.170 -0.036 0.000 0.307 306 I C -0.644 175.579 176.117 0.177 0.000 1.149 306 I CA -1.498 59.907 61.300 0.175 0.000 1.008 306 I CB 1.933 40.050 38.000 0.195 0.000 1.232 306 I HN -0.322 nan 8.210 nan 0.000 0.435 307 N N 3.252 122.036 118.700 0.139 0.000 2.472 307 N HA 0.566 5.285 4.740 -0.036 0.000 0.277 307 N C -1.244 174.407 175.510 0.235 0.000 1.081 307 N CA -0.225 52.894 53.050 0.114 0.000 0.973 307 N CB 1.910 40.414 38.487 0.030 0.000 1.105 307 N HN 0.562 nan 8.380 nan 0.000 0.470 308 L N 2.743 124.138 121.223 0.288 0.000 2.406 308 L HA 0.510 4.828 4.340 -0.036 0.000 0.272 308 L C -1.377 175.644 176.870 0.252 0.000 0.980 308 L CA -0.713 54.317 54.840 0.317 0.000 0.831 308 L CB 1.746 44.032 42.059 0.378 0.000 1.253 308 L HN 0.193 nan 8.230 nan 0.000 0.406 309 V N 5.316 125.287 119.914 0.094 0.000 2.555 309 V HA 0.685 4.784 4.120 -0.036 0.000 0.302 309 V C -0.594 175.471 176.094 -0.048 0.000 1.038 309 V CA -0.731 61.506 62.300 -0.105 0.000 0.887 309 V CB 1.969 33.470 31.823 -0.536 0.000 0.991 309 V HN 0.507 nan 8.190 nan 0.000 0.434 310 V N 4.927 124.775 119.914 -0.110 0.000 2.483 310 V HA 0.481 4.579 4.120 -0.036 0.000 0.297 310 V C -0.459 175.580 176.094 -0.091 0.000 1.027 310 V CA -0.502 61.757 62.300 -0.069 0.000 0.855 310 V CB 2.043 33.806 31.823 -0.101 0.000 0.995 310 V HN 0.628 nan 8.190 nan 0.000 0.424 311 V N 5.802 125.712 119.914 -0.006 0.000 2.417 311 V HA 0.538 4.636 4.120 -0.036 0.000 0.291 311 V C -0.342 175.760 176.094 0.015 0.000 1.024 311 V CA -0.575 61.738 62.300 0.022 0.000 0.861 311 V CB 2.008 33.911 31.823 0.134 0.000 0.985 311 V HN 0.573 nan 8.190 nan 0.000 0.436 312 V N 7.533 127.437 119.914 -0.017 0.000 2.380 312 V HA 0.376 4.474 4.120 -0.036 0.000 0.286 312 V C -2.388 173.692 176.094 -0.023 0.000 1.015 312 V CA -1.811 60.486 62.300 -0.005 0.000 0.834 312 V CB 2.155 33.979 31.823 0.001 0.000 1.009 312 V HN 0.721 nan 8.190 nan 0.000 0.428 313 P HA 0.302 nan 4.420 nan 0.000 0.276 313 P C -0.638 176.652 177.300 -0.016 0.000 1.253 313 P CA 0.066 63.144 63.100 -0.037 0.000 0.766 313 P CB 1.181 32.858 31.700 -0.038 0.000 0.845 314 A N 4.110 126.921 122.820 -0.016 0.000 2.285 314 A HA 0.620 4.919 4.320 -0.036 0.000 0.310 314 A C -0.713 176.872 177.584 0.002 0.000 1.266 314 A CA -0.601 51.440 52.037 0.008 0.000 0.832 314 A CB 0.638 19.654 19.000 0.025 0.000 1.163 314 A HN 0.344 nan 8.150 nan 0.000 0.499 315 V N 2.077 121.994 119.914 0.005 0.000 2.851 315 V HA 0.384 4.483 4.120 -0.036 0.000 0.307 315 V C -0.387 175.715 176.094 0.012 0.000 1.129 315 V CA -0.681 61.615 62.300 -0.007 0.000 0.932 315 V CB 2.053 33.852 31.823 -0.039 0.000 1.024 315 V HN 0.957 nan 8.190 nan 0.000 0.426 316 E N 2.862 123.075 120.200 0.022 0.000 2.175 316 E HA 0.347 4.675 4.350 -0.036 0.000 0.278 316 E C -0.815 175.808 176.600 0.039 0.000 0.969 316 E CA -0.629 55.803 56.400 0.053 0.000 0.796 316 E CB 1.180 30.925 29.700 0.075 0.000 1.104 316 E HN 0.661 nan 8.360 nan 0.000 0.395 317 N N 3.130 121.856 118.700 0.043 0.000 2.558 317 N HA 0.296 5.014 4.740 -0.036 0.000 0.233 317 N C -1.612 173.946 175.510 0.079 0.000 1.038 317 N CA -0.173 52.902 53.050 0.042 0.000 0.934 317 N CB 0.979 39.478 38.487 0.021 0.000 1.175 317 N HN 0.482 nan 8.380 nan 0.000 0.512 318 A N 3.383 126.254 122.820 0.087 0.000 2.337 318 A HA 0.611 4.909 4.320 -0.036 0.000 0.331 318 A C -0.408 177.226 177.584 0.083 0.000 1.137 318 A CA -0.832 51.262 52.037 0.095 0.000 0.807 318 A CB 0.727 19.772 19.000 0.075 0.000 1.250 318 A HN 0.704 nan 8.150 nan 0.000 0.468 319 I N 0.870 121.483 120.570 0.071 0.000 2.385 319 I HA 0.585 4.734 4.170 -0.036 0.000 0.294 319 I C -0.806 175.335 176.117 0.040 0.000 0.988 319 I CA 0.056 61.386 61.300 0.051 0.000 1.265 319 I CB 1.123 39.146 38.000 0.037 0.000 1.388 319 I HN 0.858 nan 8.210 nan 0.000 0.480 320 D N 3.021 123.442 120.400 0.034 0.000 2.694 320 D HA 0.310 4.928 4.640 -0.036 0.000 0.260 320 D C 0.556 176.870 176.300 0.022 0.000 1.250 320 D CA -0.143 53.873 54.000 0.026 0.000 0.763 320 D CB 1.342 42.160 40.800 0.030 0.000 1.311 320 D HN 0.508 nan 8.370 nan 0.000 0.420 321 G N 0.351 109.160 108.800 0.015 0.000 2.625 321 G HA2 -0.167 3.771 3.960 -0.036 0.000 0.214 321 G HA3 -0.167 3.771 3.960 -0.036 0.000 0.214 321 G C 0.815 175.725 174.900 0.017 0.000 1.132 321 G CA 0.303 45.410 45.100 0.012 0.000 0.782 321 G HN 0.521 nan 8.290 nan 0.000 0.538 322 N N -0.338 118.376 118.700 0.024 0.000 2.200 322 N HA 0.365 5.083 4.740 -0.036 0.000 0.224 322 N C 0.827 176.369 175.510 0.053 0.000 1.179 322 N CA -0.379 52.690 53.050 0.030 0.000 0.877 322 N CB 0.312 38.812 38.487 0.021 0.000 1.072 322 N HN 0.196 nan 8.380 nan 0.000 0.519 323 A N 1.198 124.058 122.820 0.067 0.000 2.498 323 A HA 0.095 4.394 4.320 -0.036 0.000 0.239 323 A C -0.075 177.613 177.584 0.174 0.000 1.068 323 A CA -0.234 51.879 52.037 0.126 0.000 0.766 323 A CB -0.216 18.846 19.000 0.104 0.000 1.003 323 A HN 0.430 nan 8.150 nan 0.000 0.497 324 Y N 2.011 122.299 120.300 -0.020 0.000 2.550 324 Y HA 0.452 4.981 4.550 -0.036 0.000 0.343 324 Y C 0.525 176.406 175.900 -0.032 0.000 1.245 324 Y CA -0.813 57.272 58.100 -0.026 0.000 1.462 324 Y CB 0.405 38.848 38.460 -0.028 0.000 1.340 324 Y HN 0.787 nan 8.280 nan 0.000 0.604 325 R N 3.487 123.892 120.500 -0.157 0.000 2.854 325 R HA 0.580 4.899 4.340 -0.036 0.000 0.271 325 R C -3.394 172.726 176.300 -0.300 0.000 0.996 325 R CA -2.204 53.760 56.100 -0.227 0.000 0.961 325 R CB 1.399 31.638 30.300 -0.101 0.000 1.182 325 R HN 0.524 nan 8.270 nan 0.000 0.479 326 P HA -0.049 nan 4.420 nan 0.000 0.268 326 P C 0.003 177.210 177.300 -0.156 0.000 1.204 326 P CA 0.754 63.716 63.100 -0.231 0.000 0.768 326 P CB 0.898 32.492 31.700 -0.176 0.000 0.842 327 S N 0.337 115.949 115.700 -0.147 0.000 2.659 327 S HA -0.147 4.301 4.470 -0.036 0.000 0.264 327 S C 0.050 174.593 174.600 -0.095 0.000 1.310 327 S CA 0.525 58.658 58.200 -0.113 0.000 1.262 327 S CB -2.573 60.557 63.200 -0.116 0.000 1.548 327 S HN 0.439 nan 8.310 nan 0.000 0.657 328 D N 1.329 121.679 120.400 -0.083 0.000 2.399 328 D HA 0.508 5.126 4.640 -0.036 0.000 0.241 328 D C 0.062 176.367 176.300 0.008 0.000 1.133 328 D CA 0.441 54.427 54.000 -0.023 0.000 0.890 328 D CB 1.329 42.143 40.800 0.024 0.000 1.201 328 D HN 0.388 nan 8.370 nan 0.000 0.432 329 V N 3.701 123.638 119.914 0.039 0.000 2.378 329 V HA 0.359 4.458 4.120 -0.036 0.000 0.288 329 V C 0.265 176.407 176.094 0.080 0.000 1.016 329 V CA -0.749 61.593 62.300 0.071 0.000 0.840 329 V CB 0.923 32.802 31.823 0.094 0.000 0.994 329 V HN 0.351 nan 8.190 nan 0.000 0.431 330 I N 1.316 121.944 120.570 0.097 0.000 2.562 330 I HA 0.689 4.838 4.170 -0.036 0.000 0.301 330 I C -0.089 176.084 176.117 0.093 0.000 1.003 330 I CA -0.352 61.002 61.300 0.090 0.000 1.127 330 I CB 2.271 40.329 38.000 0.097 0.000 1.304 330 I HN 0.382 nan 8.210 nan 0.000 0.446 331 T N 4.111 118.709 114.554 0.074 0.000 2.733 331 T HA 0.290 4.618 4.350 -0.036 0.000 0.294 331 T C 0.421 175.170 174.700 0.081 0.000 0.956 331 T CA -0.439 61.707 62.100 0.076 0.000 0.987 331 T CB 0.668 69.570 68.868 0.056 0.000 0.920 331 T HN 0.833 nan 8.240 nan 0.000 0.470 332 S N 3.904 119.676 115.700 0.120 0.000 2.614 332 S HA 0.258 4.707 4.470 -0.036 0.000 0.265 332 S C 1.715 176.381 174.600 0.110 0.000 1.303 332 S CA -0.860 57.421 58.200 0.134 0.000 1.000 332 S CB 0.547 63.911 63.200 0.273 0.000 0.935 332 S HN 0.764 nan 8.310 nan 0.000 0.551 333 M N 1.743 121.401 119.600 0.096 0.000 2.144 333 M HA -0.158 4.301 4.480 -0.036 0.000 0.260 333 M C 2.048 178.402 176.300 0.090 0.000 1.067 333 M CA 2.268 57.619 55.300 0.084 0.000 1.095 333 M CB -0.609 32.042 32.600 0.085 0.000 1.365 333 M HN 0.955 nan 8.290 nan 0.000 0.406 334 S N -1.047 114.735 115.700 0.137 0.000 2.555 334 S HA 0.134 4.582 4.470 -0.036 0.000 0.230 334 S C 1.516 176.137 174.600 0.035 0.000 0.978 334 S CA 0.752 59.005 58.200 0.087 0.000 0.934 334 S CB -0.400 62.867 63.200 0.110 0.000 0.766 334 S HN 0.833 nan 8.310 nan 0.000 0.533 335 G N 0.697 109.530 108.800 0.055 0.000 2.217 335 G HA2 -0.259 3.680 3.960 -0.036 0.000 0.246 335 G HA3 -0.259 3.680 3.960 -0.036 0.000 0.246 335 G C 0.028 174.943 174.900 0.024 0.000 0.990 335 G CA 0.124 45.242 45.100 0.031 0.000 0.627 335 G HN 0.579 nan 8.290 nan 0.000 0.522 336 K N 2.072 122.481 120.400 0.015 0.000 2.350 336 K HA 0.438 4.736 4.320 -0.036 0.000 0.279 336 K C 0.925 177.567 176.600 0.070 0.000 1.027 336 K CA 0.654 56.934 56.287 -0.012 0.000 0.969 336 K CB 0.545 32.956 32.500 -0.148 0.000 0.954 336 K HN 0.394 nan 8.250 nan 0.000 0.474 337 T N 0.364 114.956 114.554 0.064 0.000 2.882 337 T HA 0.523 4.851 4.350 -0.036 0.000 0.287 337 T C 0.161 174.946 174.700 0.141 0.000 0.992 337 T CA -0.777 61.384 62.100 0.102 0.000 1.076 337 T CB 0.520 69.440 68.868 0.087 0.000 0.961 337 T HN 0.344 nan 8.240 nan 0.000 0.490 338 I N 1.852 122.525 120.570 0.171 0.000 2.436 338 I HA 0.342 4.491 4.170 -0.036 0.000 0.289 338 I C 0.179 176.375 176.117 0.131 0.000 1.010 338 I CA -0.829 60.601 61.300 0.216 0.000 1.098 338 I CB 2.079 40.265 38.000 0.309 0.000 1.266 338 I HN 0.752 nan 8.210 nan 0.000 0.434 339 E N 5.569 125.823 120.200 0.091 0.000 2.194 339 E HA 0.271 4.600 4.350 -0.036 0.000 0.284 339 E C -0.982 175.453 176.600 -0.276 0.000 1.035 339 E CA -0.577 55.803 56.400 -0.034 0.000 0.836 339 E CB 1.285 31.030 29.700 0.076 0.000 1.070 339 E HN 0.366 nan 8.360 nan 0.000 0.401 340 V N 5.831 125.617 119.914 -0.214 0.000 2.326 340 V HA 0.085 4.184 4.120 -0.036 0.000 0.249 340 V C 1.332 177.187 176.094 -0.399 0.000 1.114 340 V CA 0.492 62.628 62.300 -0.273 0.000 1.028 340 V CB 0.558 32.273 31.823 -0.181 0.000 1.170 340 V HN 0.954 nan 8.190 nan 0.000 0.494 341 G N 3.604 112.004 108.800 -0.667 0.000 2.448 341 G HA2 -0.130 3.809 3.960 -0.036 0.000 0.219 341 G HA3 -0.130 3.809 3.960 -0.036 0.000 0.219 341 G C 0.700 175.506 174.900 -0.158 0.000 1.127 341 G CA 0.368 45.232 45.100 -0.392 0.000 0.766 341 G HN 0.598 nan 8.290 nan 0.000 0.552 342 N N -1.128 117.451 118.700 -0.203 0.000 2.493 342 N HA 0.036 4.754 4.740 -0.036 0.000 0.279 342 N C 0.975 176.362 175.510 -0.205 0.000 1.082 342 N CA 0.393 53.344 53.050 -0.164 0.000 0.963 342 N CB 1.229 39.655 38.487 -0.101 0.000 1.627 342 N HN -0.020 nan 8.380 nan 0.000 0.499 343 T N -0.999 113.397 114.554 -0.264 0.000 3.035 343 T HA -0.058 4.270 4.350 -0.036 0.000 0.268 343 T C 0.971 175.626 174.700 -0.074 0.000 1.109 343 T CA 0.981 62.888 62.100 -0.321 0.000 1.119 343 T CB 0.068 68.633 68.868 -0.505 0.000 0.900 343 T HN 0.352 nan 8.240 nan 0.000 0.503 344 D N 1.711 122.059 120.400 -0.086 0.000 2.355 344 D HA 0.220 4.838 4.640 -0.036 0.000 0.218 344 D C 1.073 177.337 176.300 -0.061 0.000 1.004 344 D CA 0.165 54.130 54.000 -0.058 0.000 0.880 344 D CB -0.264 40.496 40.800 -0.067 0.000 0.911 344 D HN 0.560 nan 8.370 nan 0.000 0.528 345 A N 1.068 123.841 122.820 -0.079 0.000 3.260 345 A HA 0.168 4.466 4.320 -0.036 0.000 0.268 345 A C 1.276 178.797 177.584 -0.105 0.000 1.491 345 A CA -0.336 51.637 52.037 -0.106 0.000 1.181 345 A CB -0.177 18.733 19.000 -0.150 0.000 1.137 345 A HN 0.132 nan 8.150 nan 0.000 0.642 346 E N 0.272 120.446 120.200 -0.043 0.000 2.307 346 E HA 0.020 4.348 4.350 -0.036 0.000 0.195 346 E C 1.537 178.103 176.600 -0.057 0.000 0.975 346 E CA 1.047 57.442 56.400 -0.009 0.000 0.878 346 E CB -1.117 28.633 29.700 0.083 0.000 0.845 346 E HN 0.349 nan 8.360 nan 0.000 0.488 347 G N 3.347 112.114 108.800 -0.054 0.000 2.574 347 G HA2 -0.426 3.512 3.960 -0.036 0.000 0.220 347 G HA3 -0.426 3.512 3.960 -0.036 0.000 0.220 347 G C 1.843 176.710 174.900 -0.056 0.000 1.173 347 G CA 2.170 47.245 45.100 -0.042 0.000 0.772 347 G HN 0.502 nan 8.290 nan 0.000 0.585 348 R N 0.371 120.811 120.500 -0.099 0.000 2.152 348 R HA 0.123 4.441 4.340 -0.036 0.000 0.232 348 R C 2.356 178.604 176.300 -0.087 0.000 1.117 348 R CA 1.258 57.296 56.100 -0.103 0.000 0.981 348 R CB -0.590 29.566 30.300 -0.240 0.000 0.870 348 R HN 0.428 nan 8.270 nan 0.000 0.451 349 L N 1.621 122.767 121.223 -0.128 0.000 2.217 349 L HA 0.008 4.326 4.340 -0.036 0.000 0.211 349 L C 2.622 179.436 176.870 -0.094 0.000 1.107 349 L CA 0.854 55.644 54.840 -0.083 0.000 0.783 349 L CB -0.422 41.593 42.059 -0.074 0.000 0.919 349 L HN 0.314 nan 8.230 nan 0.000 0.442 350 I N -3.287 117.230 120.570 -0.089 0.000 2.852 350 I HA -0.124 4.025 4.170 -0.036 0.000 0.264 350 I C 2.144 178.219 176.117 -0.070 0.000 1.179 350 I CA 0.946 62.198 61.300 -0.080 0.000 1.480 350 I CB -0.100 37.860 38.000 -0.067 0.000 1.111 350 I HN 0.106 nan 8.210 nan 0.000 0.441 351 L N 1.570 122.757 121.223 -0.061 0.000 2.131 351 L HA -0.121 4.197 4.340 -0.036 0.000 0.206 351 L C 3.093 179.891 176.870 -0.120 0.000 1.087 351 L CA 1.333 56.148 54.840 -0.041 0.000 0.767 351 L CB -0.477 41.586 42.059 0.007 0.000 0.917 351 L HN 0.623 nan 8.230 nan 0.000 0.441 352 C N -1.723 117.426 119.300 -0.252 0.000 2.435 352 C HA -0.085 4.353 4.460 -0.036 0.000 0.279 352 C C 2.152 176.891 174.990 -0.419 0.000 1.321 352 C CA 0.201 58.836 59.018 -0.638 0.000 1.752 352 C CB -0.788 26.083 27.740 -1.448 0.000 1.959 352 C HN 0.452 nan 8.230 nan 0.000 0.500 353 D N 1.741 122.014 120.400 -0.212 0.000 2.149 353 D HA 0.053 4.672 4.640 -0.036 0.000 0.201 353 D C 2.538 178.854 176.300 0.025 0.000 0.972 353 D CA 1.854 55.817 54.000 -0.062 0.000 0.835 353 D CB -0.487 40.291 40.800 -0.038 0.000 0.966 353 D HN 0.624 nan 8.370 nan 0.000 0.476 354 A N 0.727 123.553 122.820 0.010 0.000 1.940 354 A HA -0.132 4.167 4.320 -0.036 0.000 0.219 354 A C 2.346 180.029 177.584 0.165 0.000 1.176 354 A CA 0.927 53.013 52.037 0.083 0.000 0.631 354 A CB -0.741 18.284 19.000 0.042 0.000 0.814 354 A HN 0.194 nan 8.150 nan 0.000 0.446 355 L N -0.941 120.330 121.223 0.080 0.000 2.027 355 L HA -0.159 4.159 4.340 -0.036 0.000 0.206 355 L C 2.865 179.798 176.870 0.105 0.000 1.074 355 L CA 1.814 56.704 54.840 0.084 0.000 0.745 355 L CB -0.920 41.127 42.059 -0.021 0.000 0.898 355 L HN 0.354 nan 8.230 nan 0.000 0.433 356 T N -1.165 113.445 114.554 0.094 0.000 2.635 356 T HA -0.303 4.025 4.350 -0.036 0.000 0.267 356 T C 1.658 176.416 174.700 0.096 0.000 1.040 356 T CA 1.791 63.951 62.100 0.100 0.000 1.156 356 T CB -0.533 68.407 68.868 0.121 0.000 0.863 356 T HN 0.276 nan 8.240 nan 0.000 0.430 357 Y N 2.182 122.498 120.300 0.028 0.000 2.030 357 Y HA -0.286 4.242 4.550 -0.036 0.000 0.272 357 Y C 2.553 178.477 175.900 0.041 0.000 1.185 357 Y CA 1.453 59.568 58.100 0.026 0.000 1.120 357 Y CB -0.847 37.654 38.460 0.067 0.000 0.955 357 Y HN 0.208 nan 8.280 nan 0.000 0.495 358 A N -0.060 122.933 122.820 0.288 0.000 2.131 358 A HA -0.198 4.101 4.320 -0.036 0.000 0.220 358 A C 1.983 179.694 177.584 0.211 0.000 1.158 358 A CA 1.645 53.925 52.037 0.405 0.000 0.665 358 A CB -0.744 18.494 19.000 0.397 0.000 0.795 358 A HN 0.712 nan 8.150 nan 0.000 0.460 359 E N -0.209 120.006 120.200 0.025 0.000 2.265 359 E HA -0.220 4.108 4.350 -0.036 0.000 0.196 359 E C 2.103 178.621 176.600 -0.136 0.000 0.996 359 E CA 1.018 57.405 56.400 -0.021 0.000 0.832 359 E CB -0.193 29.487 29.700 -0.033 0.000 0.756 359 E HN 0.837 nan 8.360 nan 0.000 0.491 360 R N 0.325 120.591 120.500 -0.390 0.000 2.241 360 R HA -0.116 4.203 4.340 -0.036 0.000 0.224 360 R C 1.210 177.226 176.300 -0.474 0.000 1.101 360 R CA 1.193 56.959 56.100 -0.556 0.000 0.995 360 R CB -0.363 29.397 30.300 -0.899 0.000 0.870 360 R HN 0.162 nan 8.270 nan 0.000 0.463 361 F N 0.832 120.738 119.950 -0.073 0.000 2.727 361 F HA 0.234 4.739 4.527 -0.036 0.000 0.302 361 F C 0.316 176.101 175.800 -0.025 0.000 1.097 361 F CA -0.489 57.490 58.000 -0.035 0.000 1.330 361 F CB 0.036 39.037 39.000 0.002 0.000 1.084 361 F HN 0.022 nan 8.300 nan 0.000 0.578 362 N N 1.520 120.281 118.700 0.101 0.000 2.641 362 N HA -0.129 4.589 4.740 -0.036 0.000 0.267 362 N C -2.883 172.663 175.510 0.061 0.000 1.087 362 N CA -0.026 53.056 53.050 0.054 0.000 0.731 362 N CB -0.339 38.162 38.487 0.024 0.000 0.886 362 N HN 0.081 nan 8.380 nan 0.000 0.547 363 P HA 0.155 nan 4.420 nan 0.000 0.281 363 P C 0.744 178.035 177.300 -0.015 0.000 1.249 363 P CA -0.201 62.932 63.100 0.054 0.000 0.810 363 P CB 0.877 32.653 31.700 0.126 0.000 1.008 364 E N 2.032 122.153 120.200 -0.132 0.000 2.076 364 E HA 0.066 4.394 4.350 -0.036 0.000 0.190 364 E C -0.122 176.466 176.600 -0.019 0.000 0.979 364 E CA 0.842 57.132 56.400 -0.185 0.000 0.807 364 E CB -0.092 29.264 29.700 -0.572 0.000 0.761 364 E HN 0.480 nan 8.360 nan 0.000 0.454 365 A N -0.004 122.870 122.820 0.090 0.000 2.488 365 A HA 0.573 4.872 4.320 -0.036 0.000 0.298 365 A C -1.874 175.888 177.584 0.297 0.000 1.044 365 A CA -0.714 51.491 52.037 0.280 0.000 0.693 365 A CB 1.229 20.600 19.000 0.617 0.000 1.272 365 A HN 0.140 nan 8.150 nan 0.000 0.402 366 L N 3.143 124.512 121.223 0.243 0.000 2.295 366 L HA 0.689 5.008 4.340 -0.036 0.000 0.281 366 L C -1.222 175.807 176.870 0.265 0.000 1.018 366 L CA -0.286 54.728 54.840 0.290 0.000 0.841 366 L CB 1.398 43.655 42.059 0.330 0.000 1.218 366 L HN 0.424 nan 8.230 nan 0.000 0.424 367 V N 4.271 124.297 119.914 0.187 0.000 2.407 367 V HA 0.384 4.483 4.120 -0.036 0.000 0.291 367 V C -0.577 175.593 176.094 0.127 0.000 1.018 367 V CA -0.785 61.529 62.300 0.023 0.000 0.842 367 V CB 1.609 33.330 31.823 -0.171 0.000 0.996 367 V HN 0.842 nan 8.190 nan 0.000 0.426 368 D N 4.154 124.676 120.400 0.203 0.000 2.264 368 D HA 0.544 5.162 4.640 -0.036 0.000 0.249 368 D C -0.689 175.699 176.300 0.147 0.000 1.070 368 D CA -0.476 53.666 54.000 0.237 0.000 0.912 368 D CB 2.010 43.035 40.800 0.375 0.000 1.193 368 D HN 0.242 nan 8.370 nan 0.000 0.427 369 V N 0.810 120.796 119.914 0.120 0.000 2.482 369 V HA 0.760 4.859 4.120 -0.036 0.000 0.295 369 V C -0.414 175.730 176.094 0.084 0.000 1.026 369 V CA -0.605 61.728 62.300 0.056 0.000 0.856 369 V CB 0.796 32.635 31.823 0.027 0.000 1.001 369 V HN 0.983 nan 8.190 nan 0.000 0.424 370 A N 2.676 125.546 122.820 0.083 0.000 2.549 370 A HA 0.795 5.093 4.320 -0.036 0.000 0.297 370 A C -0.015 177.606 177.584 0.061 0.000 1.061 370 A CA -0.436 51.660 52.037 0.099 0.000 0.690 370 A CB 1.857 20.959 19.000 0.170 0.000 1.287 370 A HN 0.903 nan 8.150 nan 0.000 0.402 371 T N 1.464 116.049 114.554 0.051 0.000 3.688 371 T HA 0.358 4.687 4.350 -0.036 0.000 0.307 371 T C 0.834 175.556 174.700 0.036 0.000 1.382 371 T CA -0.299 61.823 62.100 0.035 0.000 1.136 371 T CB -0.417 68.476 68.868 0.041 0.000 1.207 371 T HN 0.479 nan 8.240 nan 0.000 0.854 372 L N 2.087 123.343 121.223 0.054 0.000 2.130 372 L HA 0.186 4.504 4.340 -0.036 0.000 0.200 372 L C 1.319 178.206 176.870 0.028 0.000 1.075 372 L CA 0.986 55.864 54.840 0.065 0.000 0.768 372 L CB -0.040 42.112 42.059 0.155 0.000 0.933 372 L HN 0.741 nan 8.230 nan 0.000 0.451 373 T N -4.856 109.711 114.554 0.023 0.000 2.916 373 T HA 0.425 4.754 4.350 -0.036 0.000 0.298 373 T C 0.861 175.552 174.700 -0.015 0.000 1.031 373 T CA -0.180 61.923 62.100 0.005 0.000 0.993 373 T CB 1.876 70.756 68.868 0.020 0.000 1.045 373 T HN 0.202 nan 8.240 nan 0.000 0.454 374 G N 1.591 110.377 108.800 -0.023 0.000 2.469 374 G HA2 -0.110 3.829 3.960 -0.036 0.000 0.219 374 G HA3 -0.110 3.829 3.960 -0.036 0.000 0.219 374 G C 1.708 176.590 174.900 -0.029 0.000 1.150 374 G CA 0.988 46.068 45.100 -0.032 0.000 0.763 374 G HN 1.244 nan 8.290 nan 0.000 0.561 375 A N -0.101 122.710 122.820 -0.015 0.000 1.927 375 A HA -0.229 4.070 4.320 -0.036 0.000 0.220 375 A C 2.626 180.203 177.584 -0.010 0.000 1.185 375 A CA 2.065 54.102 52.037 0.001 0.000 0.639 375 A CB -1.310 17.700 19.000 0.016 0.000 0.820 375 A HN 0.564 nan 8.150 nan 0.000 0.451 376 C N -0.766 118.522 119.300 -0.020 0.000 2.425 376 C HA -0.060 4.379 4.460 -0.036 0.000 0.277 376 C C 2.805 177.756 174.990 -0.066 0.000 1.280 376 C CA 1.375 60.371 59.018 -0.037 0.000 1.744 376 C CB -1.324 26.393 27.740 -0.040 0.000 1.989 376 C HN 0.641 nan 8.230 nan 0.000 0.491 377 M N -0.112 119.437 119.600 -0.085 0.000 2.080 377 M HA -0.143 4.316 4.480 -0.036 0.000 0.260 377 M C 2.112 178.342 176.300 -0.117 0.000 1.068 377 M CA 1.768 56.984 55.300 -0.140 0.000 1.109 377 M CB -0.640 31.858 32.600 -0.170 0.000 1.342 377 M HN 0.289 nan 8.290 nan 0.000 0.405 378 V N 0.602 120.474 119.914 -0.070 0.000 2.287 378 V HA -0.295 3.804 4.120 -0.036 0.000 0.248 378 V C 2.673 178.742 176.094 -0.043 0.000 1.053 378 V CA 2.124 64.399 62.300 -0.041 0.000 1.027 378 V CB -1.383 30.440 31.823 0.001 0.000 0.646 378 V HN 0.536 nan 8.190 nan 0.000 0.447 379 A N -0.748 122.050 122.820 -0.037 0.000 1.858 379 A HA -0.116 4.182 4.320 -0.036 0.000 0.216 379 A C 2.105 179.642 177.584 -0.079 0.000 1.190 379 A CA 2.118 54.131 52.037 -0.041 0.000 0.617 379 A CB -0.329 18.656 19.000 -0.024 0.000 0.827 379 A HN 0.517 nan 8.150 nan 0.000 0.443 380 L N -2.772 118.396 121.223 -0.092 0.000 2.878 380 L HA 0.406 4.725 4.340 -0.036 0.000 0.253 380 L C 1.140 177.934 176.870 -0.128 0.000 1.135 380 L CA 0.246 55.016 54.840 -0.117 0.000 0.943 380 L CB 0.357 42.365 42.059 -0.084 0.000 1.307 380 L HN 0.709 nan 8.230 nan 0.000 0.545 381 G N -0.188 108.528 108.800 -0.141 0.000 2.660 381 G HA2 -0.264 3.674 3.960 -0.036 0.000 0.215 381 G HA3 -0.264 3.674 3.960 -0.036 0.000 0.215 381 G C 0.140 174.913 174.900 -0.212 0.000 1.345 381 G CA -0.101 44.898 45.100 -0.169 0.000 0.877 381 G HN 0.168 nan 8.290 nan 0.000 0.549 382 H N 0.343 119.375 119.070 -0.063 0.000 2.547 382 H HA 0.029 4.563 4.556 -0.036 0.000 0.272 382 H C 2.772 178.049 175.328 -0.084 0.000 0.989 382 H CA 1.735 57.742 56.048 -0.068 0.000 1.214 382 H CB 0.334 30.060 29.762 -0.061 0.000 1.389 382 H HN 0.436 nan 8.280 nan 0.000 0.577 383 Q N 0.147 119.945 119.800 -0.004 0.000 2.172 383 Q HA 0.024 4.343 4.340 -0.036 0.000 0.200 383 Q C 0.240 176.178 176.000 -0.103 0.000 0.964 383 Q CA 0.895 56.660 55.803 -0.063 0.000 0.855 383 Q CB 0.592 29.277 28.738 -0.089 0.000 0.918 383 Q HN 0.132 nan 8.270 nan 0.000 0.444 384 T N -0.326 114.174 114.554 -0.089 0.000 3.032 384 T HA 0.682 5.010 4.350 -0.036 0.000 0.312 384 T C -1.180 173.485 174.700 -0.059 0.000 1.078 384 T CA -0.620 61.431 62.100 -0.082 0.000 1.028 384 T CB 1.746 70.565 68.868 -0.081 0.000 1.091 384 T HN 0.142 nan 8.240 nan 0.000 0.457 385 A N 1.944 124.731 122.820 -0.055 0.000 2.388 385 A HA 0.702 5.000 4.320 -0.036 0.000 0.257 385 A C 0.854 178.403 177.584 -0.058 0.000 1.095 385 A CA -0.304 51.691 52.037 -0.070 0.000 0.791 385 A CB 0.082 19.027 19.000 -0.092 0.000 1.029 385 A HN 1.017 nan 8.150 nan 0.000 0.489 386 G N 0.401 109.144 108.800 -0.095 0.000 2.355 386 G HA2 0.492 4.431 3.960 -0.036 0.000 0.276 386 G HA3 0.492 4.431 3.960 -0.036 0.000 0.276 386 G C -0.679 174.103 174.900 -0.197 0.000 1.198 386 G CA -0.181 44.858 45.100 -0.101 0.000 0.876 386 G HN 0.864 nan 8.290 nan 0.000 0.478 387 L N 2.708 123.825 121.223 -0.176 0.000 2.346 387 L HA 0.864 5.182 4.340 -0.036 0.000 0.276 387 L C -0.338 176.390 176.870 -0.237 0.000 1.006 387 L CA -0.741 53.951 54.840 -0.248 0.000 0.817 387 L CB 1.808 43.727 42.059 -0.233 0.000 1.272 387 L HN 0.528 nan 8.230 nan 0.000 0.421 388 M N 4.075 123.513 119.600 -0.271 0.000 2.386 388 M HA 0.666 5.124 4.480 -0.036 0.000 0.293 388 M C -0.832 175.256 176.300 -0.353 0.000 1.120 388 M CA -0.234 54.934 55.300 -0.218 0.000 0.909 388 M CB 2.346 34.910 32.600 -0.061 0.000 1.661 388 M HN 0.682 nan 8.290 nan 0.000 0.452 389 S N 0.423 115.984 115.700 -0.232 0.000 2.595 389 S HA 0.465 4.913 4.470 -0.036 0.000 0.270 389 S C -0.870 173.762 174.600 0.053 0.000 1.145 389 S CA -0.726 57.357 58.200 -0.196 0.000 0.825 389 S CB 1.487 64.566 63.200 -0.201 0.000 1.107 389 S HN 0.739 nan 8.310 nan 0.000 0.461 390 K N 1.398 121.931 120.400 0.221 0.000 2.358 390 K HA 0.196 4.495 4.320 -0.036 0.000 0.197 390 K C -0.367 176.217 176.600 -0.027 0.000 1.025 390 K CA 0.172 56.548 56.287 0.148 0.000 1.104 390 K CB -0.039 32.572 32.500 0.186 0.000 0.855 390 K HN 0.577 nan 8.250 nan 0.000 0.531 391 H N 0.975 120.083 119.070 0.063 0.000 2.708 391 H HA 0.134 4.668 4.556 -0.036 0.000 0.320 391 H C -0.049 175.288 175.328 0.015 0.000 0.991 391 H CA -0.495 55.585 56.048 0.053 0.000 1.243 391 H CB 1.707 31.512 29.762 0.072 0.000 1.446 391 H HN -0.058 nan 8.280 nan 0.000 0.502 392 D N 1.828 122.275 120.400 0.079 0.000 2.117 392 D HA -0.163 4.456 4.640 -0.036 0.000 0.198 392 D C 1.718 178.042 176.300 0.041 0.000 0.982 392 D CA 1.112 55.133 54.000 0.036 0.000 0.828 392 D CB 0.132 40.945 40.800 0.022 0.000 0.967 392 D HN 0.707 nan 8.370 nan 0.000 0.464 393 D N 1.012 121.459 120.400 0.078 0.000 2.123 393 D HA -0.174 4.445 4.640 -0.036 0.000 0.196 393 D C 2.258 178.611 176.300 0.088 0.000 0.992 393 D CA 0.576 54.624 54.000 0.082 0.000 0.833 393 D CB -0.654 40.209 40.800 0.104 0.000 0.954 393 D HN 0.188 nan 8.370 nan 0.000 0.455 394 L N 1.269 122.553 121.223 0.102 0.000 2.056 394 L HA 0.044 4.363 4.340 -0.036 0.000 0.207 394 L C 2.555 179.399 176.870 -0.044 0.000 1.078 394 L CA 2.021 56.902 54.840 0.067 0.000 0.749 394 L CB -1.071 41.016 42.059 0.046 0.000 0.901 394 L HN 0.114 nan 8.230 nan 0.000 0.433 395 A N 0.008 122.789 122.820 -0.065 0.000 1.873 395 A HA -0.271 4.027 4.320 -0.036 0.000 0.218 395 A C 2.083 179.599 177.584 -0.113 0.000 1.193 395 A CA 2.114 54.073 52.037 -0.130 0.000 0.629 395 A CB -0.956 17.972 19.000 -0.120 0.000 0.826 395 A HN 0.641 nan 8.150 nan 0.000 0.447 396 N N -0.045 118.620 118.700 -0.059 0.000 2.149 396 N HA -0.158 4.561 4.740 -0.036 0.000 0.188 396 N C 1.614 177.121 175.510 -0.006 0.000 1.019 396 N CA 1.575 54.600 53.050 -0.041 0.000 0.857 396 N CB -0.512 37.965 38.487 -0.018 0.000 0.997 396 N HN 0.695 nan 8.380 nan 0.000 0.426 397 E N 0.540 120.766 120.200 0.042 0.000 2.085 397 E HA -0.121 4.208 4.350 -0.036 0.000 0.194 397 E C 2.000 178.659 176.600 0.098 0.000 0.994 397 E CA 0.844 57.331 56.400 0.146 0.000 0.801 397 E CB -0.101 29.801 29.700 0.336 0.000 0.743 397 E HN 0.298 nan 8.360 nan 0.000 0.453 398 L N 0.285 121.428 121.223 -0.133 0.000 2.109 398 L HA -0.141 4.177 4.340 -0.036 0.000 0.207 398 L C 2.362 179.165 176.870 -0.112 0.000 1.086 398 L CA 0.611 55.299 54.840 -0.253 0.000 0.760 398 L CB -0.262 41.523 42.059 -0.456 0.000 0.910 398 L HN 0.132 nan 8.230 nan 0.000 0.437 399 L N -0.243 120.919 121.223 -0.102 0.000 2.046 399 L HA -0.213 4.105 4.340 -0.036 0.000 0.208 399 L C 2.869 179.736 176.870 -0.004 0.000 1.077 399 L CA 1.306 56.105 54.840 -0.069 0.000 0.747 399 L CB -0.751 41.242 42.059 -0.110 0.000 0.896 399 L HN 0.252 nan 8.230 nan 0.000 0.432 400 A N -0.167 122.662 122.820 0.015 0.000 1.930 400 A HA -0.127 4.171 4.320 -0.036 0.000 0.217 400 A C 2.535 180.178 177.584 0.098 0.000 1.175 400 A CA 1.595 53.662 52.037 0.049 0.000 0.627 400 A CB -0.686 18.334 19.000 0.033 0.000 0.815 400 A HN 0.396 nan 8.150 nan 0.000 0.443 401 A N -0.325 122.561 122.820 0.111 0.000 1.865 401 A HA 0.085 4.383 4.320 -0.036 0.000 0.217 401 A C 2.451 180.136 177.584 0.167 0.000 1.191 401 A CA 2.035 54.169 52.037 0.162 0.000 0.623 401 A CB -1.495 17.629 19.000 0.207 0.000 0.826 401 A HN 0.760 nan 8.150 nan 0.000 0.444 402 G N -0.870 107.988 108.800 0.096 0.000 2.422 402 G HA2 -0.219 3.719 3.960 -0.036 0.000 0.218 402 G HA3 -0.219 3.719 3.960 -0.036 0.000 0.218 402 G C 1.461 176.426 174.900 0.109 0.000 1.146 402 G CA 1.352 46.496 45.100 0.073 0.000 0.769 402 G HN 0.532 nan 8.290 nan 0.000 0.547 403 E N -0.154 120.117 120.200 0.119 0.000 2.106 403 E HA -0.102 4.226 4.350 -0.036 0.000 0.192 403 E C 2.038 178.770 176.600 0.219 0.000 0.984 403 E CA 0.808 57.296 56.400 0.147 0.000 0.806 403 E CB -0.459 29.308 29.700 0.112 0.000 0.750 403 E HN 0.636 nan 8.360 nan 0.000 0.458 404 H N -0.801 118.346 119.070 0.129 0.000 2.357 404 H HA -0.063 4.471 4.556 -0.036 0.000 0.301 404 H C 1.536 177.078 175.328 0.357 0.000 1.082 404 H CA 1.832 57.968 56.048 0.146 0.000 1.342 404 H CB 0.379 30.220 29.762 0.132 0.000 1.389 404 H HN 0.192 nan 8.280 nan 0.000 0.511 405 V N -2.800 117.335 119.914 0.369 0.000 3.444 405 V HA 0.124 4.222 4.120 -0.036 0.000 0.308 405 V C 0.501 176.824 176.094 0.382 0.000 1.371 405 V CA 0.074 62.601 62.300 0.379 0.000 1.141 405 V CB -1.175 30.785 31.823 0.230 0.000 1.037 405 V HN 0.380 nan 8.190 nan 0.000 0.433 406 F N 1.598 121.637 119.950 0.148 0.000 3.093 406 F HA -0.208 4.300 4.527 -0.032 0.000 0.287 406 F C 0.213 176.038 175.800 0.042 0.000 0.882 406 F CA 1.164 59.217 58.000 0.088 0.000 1.063 406 F CB -1.369 37.689 39.000 0.096 0.000 1.097 406 F HN 0.614 nan 8.300 nan 0.000 0.604 407 D N 1.954 122.368 120.400 0.023 0.000 2.485 407 D HA 0.265 4.884 4.640 -0.036 0.000 0.256 407 D C 0.148 176.402 176.300 -0.078 0.000 1.141 407 D CA -0.237 53.731 54.000 -0.053 0.000 0.942 407 D CB 0.251 41.053 40.800 0.003 0.000 1.003 407 D HN 0.265 nan 8.370 nan 0.000 0.507 408 R N 1.070 121.473 120.500 -0.162 0.000 2.500 408 R HA 0.768 5.086 4.340 -0.036 0.000 0.275 408 R C -0.156 176.109 176.300 -0.057 0.000 1.051 408 R CA -0.697 55.338 56.100 -0.107 0.000 1.088 408 R CB 1.585 31.790 30.300 -0.159 0.000 1.063 408 R HN 0.313 nan 8.270 nan 0.000 0.511 409 A N 2.037 124.852 122.820 -0.008 0.000 2.435 409 A HA 0.644 4.943 4.320 -0.036 0.000 0.296 409 A C -1.824 175.846 177.584 0.143 0.000 1.147 409 A CA -0.677 51.367 52.037 0.011 0.000 0.775 409 A CB 2.001 20.960 19.000 -0.068 0.000 1.340 409 A HN 0.769 nan 8.150 nan 0.000 0.427 410 W N 1.607 122.834 121.300 -0.121 0.000 2.957 410 W HA 0.470 5.108 4.660 -0.037 0.000 0.336 410 W C -0.561 175.887 176.519 -0.119 0.000 1.087 410 W CA -0.483 56.799 57.345 -0.105 0.000 1.235 410 W CB 1.536 30.939 29.460 -0.095 0.000 1.399 410 W HN 0.922 nan 8.180 nan 0.000 0.480 411 R N 4.283 124.410 120.500 -0.621 0.000 2.543 411 R HA 0.472 4.790 4.340 -0.036 0.000 0.277 411 R C -0.819 175.330 176.300 -0.250 0.000 1.074 411 R CA 0.135 55.994 56.100 -0.401 0.000 1.076 411 R CB 0.626 30.678 30.300 -0.412 0.000 0.993 411 R HN 0.549 nan 8.270 nan 0.000 0.459 412 L N 5.739 126.856 121.223 -0.176 0.000 2.362 412 L HA 0.535 4.853 4.340 -0.036 0.000 0.271 412 L C -2.018 174.684 176.870 -0.279 0.000 1.002 412 L CA -2.477 52.260 54.840 -0.172 0.000 0.818 412 L CB 2.250 44.234 42.059 -0.126 0.000 1.298 412 L HN 0.621 nan 8.230 nan 0.000 0.420 413 P HA 0.092 nan 4.420 nan 0.000 0.271 413 P C -0.408 176.600 177.300 -0.487 0.000 1.218 413 P CA -0.159 62.535 63.100 -0.677 0.000 0.780 413 P CB 1.197 32.016 31.700 -1.469 0.000 0.901 414 L N 1.345 122.414 121.223 -0.256 0.000 3.108 414 L HA 0.244 4.563 4.340 -0.036 0.000 0.251 414 L C 0.369 177.373 176.870 0.224 0.000 1.315 414 L CA -0.672 54.156 54.840 -0.021 0.000 1.048 414 L CB -0.149 41.973 42.059 0.105 0.000 1.432 414 L HN 0.311 nan 8.230 nan 0.000 0.543 415 W N 0.581 122.036 121.300 0.259 0.000 2.148 415 W HA -0.001 4.638 4.660 -0.036 0.000 0.347 415 W C 1.380 178.051 176.519 0.253 0.000 1.288 415 W CA -0.580 56.917 57.345 0.254 0.000 1.252 415 W CB 0.149 29.765 29.460 0.260 0.000 1.156 415 W HN 0.207 nan 8.180 nan 0.000 0.580 416 D N 0.808 121.434 120.400 0.377 0.000 2.182 416 D HA -0.220 4.398 4.640 -0.036 0.000 0.201 416 D C 1.825 178.244 176.300 0.199 0.000 0.986 416 D CA 1.641 55.778 54.000 0.229 0.000 0.847 416 D CB -0.177 40.698 40.800 0.126 0.000 0.942 416 D HN 0.499 nan 8.370 nan 0.000 0.467 417 E N -0.057 120.244 120.200 0.168 0.000 2.472 417 E HA -0.179 4.150 4.350 -0.036 0.000 0.200 417 E C 1.083 177.671 176.600 -0.020 0.000 1.046 417 E CA 0.507 56.926 56.400 0.032 0.000 0.871 417 E CB -0.527 29.148 29.700 -0.042 0.000 0.806 417 E HN 0.456 nan 8.360 nan 0.000 0.533 418 Y N 1.134 121.538 120.300 0.173 0.000 2.500 418 Y HA 0.087 4.616 4.550 -0.036 0.000 0.270 418 Y C 2.351 178.328 175.900 0.128 0.000 1.134 418 Y CA 0.364 58.552 58.100 0.147 0.000 1.293 418 Y CB 0.326 38.872 38.460 0.144 0.000 1.063 418 Y HN -0.034 nan 8.280 nan 0.000 0.534 419 Q N -0.518 119.430 119.800 0.247 0.000 2.230 419 Q HA -0.033 4.285 4.340 -0.036 0.000 0.202 419 Q C 2.409 178.495 176.000 0.144 0.000 0.963 419 Q CA 1.135 57.049 55.803 0.184 0.000 0.866 419 Q CB -0.487 28.333 28.738 0.136 0.000 0.931 419 Q HN 0.588 nan 8.270 nan 0.000 0.452 420 G N 0.663 109.533 108.800 0.117 0.000 2.471 420 G HA2 -0.171 3.768 3.960 -0.036 0.000 0.219 420 G HA3 -0.171 3.768 3.960 -0.036 0.000 0.219 420 G C 1.284 176.235 174.900 0.085 0.000 1.125 420 G CA 0.155 45.303 45.100 0.080 0.000 0.775 420 G HN 0.202 nan 8.290 nan 0.000 0.548 421 L N 0.176 121.472 121.223 0.121 0.000 2.353 421 L HA 0.136 4.454 4.340 -0.036 0.000 0.220 421 L C 2.217 179.163 176.870 0.126 0.000 1.133 421 L CA 0.923 55.835 54.840 0.120 0.000 0.798 421 L CB -0.441 41.724 42.059 0.175 0.000 0.922 421 L HN 0.227 nan 8.230 nan 0.000 0.445 422 L N -1.222 120.097 121.223 0.160 0.000 2.741 422 L HA 0.139 4.457 4.340 -0.036 0.000 0.237 422 L C 0.070 177.059 176.870 0.198 0.000 1.178 422 L CA -0.482 54.495 54.840 0.228 0.000 0.973 422 L CB -0.141 42.084 42.059 0.276 0.000 1.255 422 L HN 0.043 nan 8.230 nan 0.000 0.498 423 D N 0.365 120.824 120.400 0.098 0.000 2.382 423 D HA 0.219 4.838 4.640 -0.036 0.000 0.240 423 D C 0.154 176.498 176.300 0.073 0.000 1.146 423 D CA 0.445 54.485 54.000 0.068 0.000 0.897 423 D CB 1.531 42.339 40.800 0.015 0.000 1.197 423 D HN -0.079 nan 8.370 nan 0.000 0.432 424 S N -0.799 114.961 115.700 0.099 0.000 2.536 424 S HA 0.358 4.807 4.470 -0.036 0.000 0.271 424 S C 0.486 175.099 174.600 0.021 0.000 1.134 424 S CA -0.647 57.649 58.200 0.161 0.000 0.897 424 S CB 1.528 64.928 63.200 0.334 0.000 1.094 424 S HN 0.280 nan 8.310 nan 0.000 0.473 425 T N 3.146 117.648 114.554 -0.086 0.000 3.031 425 T HA 0.180 4.509 4.350 -0.036 0.000 0.254 425 T C 0.599 175.007 174.700 -0.487 0.000 1.060 425 T CA 0.867 62.724 62.100 -0.405 0.000 1.135 425 T CB -0.252 68.172 68.868 -0.741 0.000 0.896 425 T HN 0.614 nan 8.240 nan 0.000 0.472 426 F N 1.313 121.320 119.950 0.095 0.000 2.695 426 F HA 0.668 5.173 4.527 -0.036 0.000 0.303 426 F C 0.917 176.763 175.800 0.077 0.000 1.091 426 F CA -0.688 57.359 58.000 0.079 0.000 1.300 426 F CB 0.289 39.338 39.000 0.080 0.000 1.071 426 F HN 0.090 nan 8.300 nan 0.000 0.578 427 A N -0.621 122.318 122.820 0.198 0.000 2.599 427 A HA 0.426 4.725 4.320 -0.036 0.000 0.290 427 A C 0.091 177.740 177.584 0.108 0.000 1.101 427 A CA -0.624 51.506 52.037 0.154 0.000 0.674 427 A CB 0.356 19.463 19.000 0.179 0.000 1.277 427 A HN -0.058 nan 8.150 nan 0.000 0.419 428 D N -0.644 119.803 120.400 0.078 0.000 2.149 428 D HA 0.020 4.638 4.640 -0.036 0.000 0.198 428 D C 0.477 176.811 176.300 0.057 0.000 0.990 428 D CA 2.299 56.322 54.000 0.037 0.000 0.839 428 D CB 0.173 40.968 40.800 -0.008 0.000 0.948 428 D HN 0.391 nan 8.370 nan 0.000 0.460 429 V N -0.683 119.305 119.914 0.123 0.000 2.932 429 V HA 0.250 4.349 4.120 -0.036 0.000 0.307 429 V C -1.787 174.502 176.094 0.325 0.000 1.147 429 V CA -1.029 61.386 62.300 0.193 0.000 0.951 429 V CB 2.299 34.187 31.823 0.107 0.000 1.031 429 V HN -0.036 nan 8.190 nan 0.000 0.426 430 Y N 5.414 125.843 120.300 0.214 0.000 2.304 430 Y HA 0.324 4.853 4.550 -0.036 0.000 0.328 430 Y C 1.577 177.637 175.900 0.267 0.000 1.123 430 Y CA 0.112 58.336 58.100 0.207 0.000 1.218 430 Y CB 1.420 39.967 38.460 0.144 0.000 1.207 430 Y HN 0.813 nan 8.280 nan 0.000 0.495 431 N N 5.263 123.938 118.700 -0.042 0.000 2.515 431 N HA -0.040 4.679 4.740 -0.036 0.000 0.185 431 N C -0.273 175.127 175.510 -0.183 0.000 1.109 431 N CA 0.756 53.678 53.050 -0.213 0.000 0.903 431 N CB -0.108 38.140 38.487 -0.399 0.000 0.969 431 N HN 0.608 nan 8.380 nan 0.000 0.450 432 I N -5.758 114.872 120.570 0.100 0.000 2.828 432 I HA 0.633 4.781 4.170 -0.036 0.000 0.302 432 I C 0.487 176.757 176.117 0.254 0.000 1.101 432 I CA -1.428 59.952 61.300 0.133 0.000 1.031 432 I CB 2.184 40.234 38.000 0.084 0.000 1.231 432 I HN -0.226 nan 8.210 nan 0.000 0.427 433 G N 2.292 111.185 108.800 0.154 0.000 3.523 433 G HA2 0.566 4.504 3.960 -0.036 0.000 0.270 433 G HA3 0.566 4.504 3.960 -0.036 0.000 0.270 433 G C 0.569 175.516 174.900 0.079 0.000 1.134 433 G CA -0.021 45.163 45.100 0.142 0.000 0.825 433 G HN 1.467 nan 8.290 nan 0.000 0.534 434 G N 0.337 109.160 108.800 0.038 0.000 2.741 434 G HA2 -0.265 3.673 3.960 -0.036 0.000 0.222 434 G HA3 -0.265 3.673 3.960 -0.036 0.000 0.222 434 G C 0.897 175.707 174.900 -0.149 0.000 1.364 434 G CA -0.107 44.963 45.100 -0.049 0.000 0.866 434 G HN 0.317 nan 8.290 nan 0.000 0.555 435 R N -0.847 119.436 120.500 -0.362 0.000 2.092 435 R HA -0.025 4.294 4.340 -0.036 0.000 0.231 435 R C 0.677 176.603 176.300 -0.623 0.000 1.119 435 R CA 1.822 57.478 56.100 -0.740 0.000 0.970 435 R CB 0.015 29.475 30.300 -1.401 0.000 0.864 435 R HN 0.509 nan 8.270 nan 0.000 0.440 436 W N -0.630 120.705 121.300 0.059 0.000 2.639 436 W HA 0.445 5.083 4.660 -0.036 0.000 0.347 436 W C 0.903 177.479 176.519 0.095 0.000 1.067 436 W CA -0.583 56.803 57.345 0.069 0.000 1.218 436 W CB 0.991 30.496 29.460 0.075 0.000 1.393 436 W HN 0.189 nan 8.180 nan 0.000 0.557 437 G N 0.383 109.377 108.800 0.323 0.000 2.176 437 G HA2 -0.267 3.672 3.960 -0.036 0.000 0.252 437 G HA3 -0.267 3.672 3.960 -0.036 0.000 0.252 437 G C 0.947 175.901 174.900 0.090 0.000 1.024 437 G CA 0.273 45.488 45.100 0.192 0.000 0.755 437 G HN 1.138 nan 8.290 nan 0.000 0.507 438 G N 0.049 108.899 108.800 0.084 0.000 2.450 438 G HA2 0.156 4.094 3.960 -0.036 0.000 0.220 438 G HA3 0.156 4.094 3.960 -0.036 0.000 0.220 438 G C 1.860 176.781 174.900 0.035 0.000 1.130 438 G CA 2.307 47.434 45.100 0.045 0.000 0.760 438 G HN 1.581 nan 8.290 nan 0.000 0.557 439 A N 0.356 123.190 122.820 0.023 0.000 1.930 439 A HA 0.245 4.544 4.320 -0.036 0.000 0.215 439 A C 2.350 179.951 177.584 0.029 0.000 1.176 439 A CA 0.792 52.848 52.037 0.033 0.000 0.632 439 A CB -0.183 18.822 19.000 0.008 0.000 0.819 439 A HN 0.350 nan 8.150 nan 0.000 0.445 440 I N 0.405 120.938 120.570 -0.062 0.000 2.202 440 I HA -0.216 3.933 4.170 -0.036 0.000 0.242 440 I C 2.855 178.939 176.117 -0.055 0.000 1.091 440 I CA 1.856 63.054 61.300 -0.171 0.000 1.368 440 I CB -0.498 37.166 38.000 -0.559 0.000 1.058 440 I HN 0.514 nan 8.210 nan 0.000 0.410 441 T N -0.834 113.726 114.554 0.009 0.000 2.867 441 T HA -0.022 4.307 4.350 -0.036 0.000 0.268 441 T C 1.984 176.783 174.700 0.165 0.000 1.057 441 T CA 0.841 63.011 62.100 0.118 0.000 1.136 441 T CB -0.412 68.548 68.868 0.154 0.000 0.874 441 T HN 0.316 nan 8.240 nan 0.000 0.466 442 A N 1.958 124.849 122.820 0.119 0.000 1.902 442 A HA 0.224 4.523 4.320 -0.036 0.000 0.217 442 A C 2.724 180.396 177.584 0.146 0.000 1.181 442 A CA 1.720 53.825 52.037 0.114 0.000 0.623 442 A CB -1.642 17.404 19.000 0.077 0.000 0.818 442 A HN 0.605 nan 8.150 nan 0.000 0.443 443 G N -0.900 107.991 108.800 0.152 0.000 2.421 443 G HA2 -0.266 3.673 3.960 -0.036 0.000 0.216 443 G HA3 -0.266 3.673 3.960 -0.036 0.000 0.216 443 G C 1.604 176.669 174.900 0.276 0.000 1.171 443 G CA 1.295 46.518 45.100 0.205 0.000 0.775 443 G HN 0.521 nan 8.290 nan 0.000 0.543 444 C N -0.165 119.265 119.300 0.217 0.000 2.413 444 C HA -0.048 4.391 4.460 -0.036 0.000 0.276 444 C C 2.423 177.540 174.990 0.212 0.000 1.248 444 C CA 0.749 59.894 59.018 0.211 0.000 1.742 444 C CB -1.265 26.592 27.740 0.195 0.000 2.017 444 C HN 0.471 nan 8.230 nan 0.000 0.481 445 F N 1.413 121.429 119.950 0.110 0.000 2.065 445 F HA -0.179 4.326 4.527 -0.036 0.000 0.298 445 F C 2.165 178.067 175.800 0.171 0.000 1.112 445 F CA 1.706 59.788 58.000 0.136 0.000 1.212 445 F CB -0.456 38.612 39.000 0.114 0.000 0.975 445 F HN 0.116 nan 8.300 nan 0.000 0.476 446 L N 0.074 121.474 121.223 0.294 0.000 2.127 446 L HA -0.250 4.068 4.340 -0.036 0.000 0.211 446 L C 2.722 179.452 176.870 -0.233 0.000 1.089 446 L CA 1.540 56.429 54.840 0.081 0.000 0.757 446 L CB -1.045 41.066 42.059 0.087 0.000 0.899 446 L HN 0.384 nan 8.230 nan 0.000 0.434 447 S N -0.498 115.066 115.700 -0.227 0.000 2.423 447 S HA -0.134 4.314 4.470 -0.036 0.000 0.231 447 S C 2.000 176.422 174.600 -0.298 0.000 1.014 447 S CA 0.344 58.301 58.200 -0.404 0.000 0.965 447 S CB -0.264 62.951 63.200 0.025 0.000 0.785 447 S HN 0.318 nan 8.310 nan 0.000 0.495 448 R N 0.368 120.706 120.500 -0.271 0.000 2.249 448 R HA 0.046 4.365 4.340 -0.036 0.000 0.230 448 R C 0.591 176.495 176.300 -0.660 0.000 1.121 448 R CA 0.843 56.650 56.100 -0.488 0.000 0.997 448 R CB -0.984 28.869 30.300 -0.745 0.000 0.867 448 R HN 0.634 nan 8.270 nan 0.000 0.465 449 F N -0.935 118.788 119.950 -0.379 0.000 2.682 449 F HA 0.123 4.628 4.527 -0.036 0.000 0.308 449 F C 1.176 176.779 175.800 -0.328 0.000 1.093 449 F CA 0.324 58.136 58.000 -0.314 0.000 1.244 449 F CB 0.639 39.464 39.000 -0.293 0.000 1.052 449 F HN -0.079 nan 8.300 nan 0.000 0.573 450 T N -4.780 109.594 114.554 -0.299 0.000 3.337 450 T HA 0.199 4.528 4.350 -0.036 0.000 0.299 450 T C 1.043 175.654 174.700 -0.147 0.000 0.998 450 T CA -0.121 61.777 62.100 -0.337 0.000 0.948 450 T CB -0.065 68.238 68.868 -0.941 0.000 1.170 450 T HN 0.073 nan 8.240 nan 0.000 0.508 451 E N 1.876 122.007 120.200 -0.115 0.000 2.153 451 E HA -0.067 4.262 4.350 -0.036 0.000 0.194 451 E C 1.402 178.031 176.600 0.049 0.000 0.988 451 E CA 0.972 57.358 56.400 -0.024 0.000 0.811 451 E CB 0.036 29.699 29.700 -0.061 0.000 0.746 451 E HN 0.402 nan 8.360 nan 0.000 0.466 452 N N 0.579 119.294 118.700 0.025 0.000 2.449 452 N HA -0.015 4.703 4.740 -0.036 0.000 0.191 452 N C -0.339 175.220 175.510 0.082 0.000 1.161 452 N CA 0.493 53.574 53.050 0.051 0.000 0.863 452 N CB 0.424 38.922 38.487 0.017 0.000 0.980 452 N HN 0.131 nan 8.380 nan 0.000 0.458 453 Q N 0.089 119.954 119.800 0.109 0.000 2.345 453 Q HA 0.270 4.588 4.340 -0.036 0.000 0.268 453 Q C -0.192 175.830 176.000 0.037 0.000 1.054 453 Q CA -0.572 55.290 55.803 0.099 0.000 0.835 453 Q CB 2.237 31.043 28.738 0.113 0.000 1.339 453 Q HN 0.027 nan 8.270 nan 0.000 0.447 454 R N 1.650 122.069 120.500 -0.135 0.000 2.419 454 R HA 0.222 4.540 4.340 -0.036 0.000 0.305 454 R C -1.290 174.946 176.300 -0.106 0.000 1.242 454 R CA -0.081 55.708 56.100 -0.520 0.000 1.105 454 R CB 0.110 30.238 30.300 -0.286 0.000 1.116 454 R HN 0.569 nan 8.270 nan 0.000 0.523 455 W N 3.966 125.139 121.300 -0.212 0.000 2.844 455 W HA 0.658 5.297 4.660 -0.035 0.000 0.340 455 W C -1.878 174.660 176.519 0.031 0.000 1.093 455 W CA -0.537 56.799 57.345 -0.016 0.000 1.212 455 W CB 1.642 31.129 29.460 0.044 0.000 1.422 455 W HN 0.517 nan 8.180 nan 0.000 0.515 456 A N 3.321 125.559 122.820 -0.970 0.000 2.556 456 A HA 0.627 4.926 4.320 -0.036 0.000 0.294 456 A C -2.255 174.654 177.584 -1.126 0.000 1.091 456 A CA -0.649 50.719 52.037 -1.116 0.000 0.704 456 A CB 1.626 20.287 19.000 -0.566 0.000 1.300 456 A HN 0.887 nan 8.150 nan 0.000 0.406 457 H N 0.341 118.857 119.070 -0.922 0.000 2.609 457 H HA 0.713 5.248 4.556 -0.035 0.000 0.344 457 H C -1.921 173.252 175.328 -0.259 0.000 1.040 457 H CA -0.764 55.035 56.048 -0.416 0.000 1.216 457 H CB 1.044 30.664 29.762 -0.238 0.000 1.529 457 H HN 0.485 nan 8.280 nan 0.000 0.519 458 L N 4.853 125.799 121.223 -0.462 0.000 2.316 458 L HA 0.237 4.555 4.340 -0.036 0.000 0.280 458 L C -0.443 176.144 176.870 -0.471 0.000 1.006 458 L CA -0.724 53.844 54.840 -0.454 0.000 0.836 458 L CB 1.300 43.208 42.059 -0.252 0.000 1.221 458 L HN 0.667 nan 8.230 nan 0.000 0.418 459 D N 4.531 124.609 120.400 -0.537 0.000 2.336 459 D HA 0.180 4.798 4.640 -0.036 0.000 0.249 459 D C 0.515 176.730 176.300 -0.143 0.000 1.213 459 D CA -0.121 53.719 54.000 -0.267 0.000 0.870 459 D CB 1.134 41.820 40.800 -0.190 0.000 1.076 459 D HN 0.505 nan 8.370 nan 0.000 0.483 460 I N 1.006 121.529 120.570 -0.079 0.000 3.816 460 I HA 0.374 4.522 4.170 -0.036 0.000 0.334 460 I C 1.392 177.493 176.117 -0.026 0.000 1.551 460 I CA -0.590 60.677 61.300 -0.054 0.000 1.153 460 I CB 0.705 38.681 38.000 -0.041 0.000 1.197 460 I HN 0.187 nan 8.210 nan 0.000 0.439 461 A N 1.698 124.502 122.820 -0.025 0.000 1.902 461 A HA 0.014 4.313 4.320 -0.036 0.000 0.217 461 A C 2.247 179.824 177.584 -0.011 0.000 1.181 461 A CA 1.842 53.872 52.037 -0.011 0.000 0.623 461 A CB -1.151 17.838 19.000 -0.018 0.000 0.818 461 A HN 0.573 nan 8.150 nan 0.000 0.443 462 G N -1.730 107.043 108.800 -0.045 0.000 2.551 462 G HA2 0.142 4.080 3.960 -0.036 0.000 0.216 462 G HA3 0.142 4.080 3.960 -0.036 0.000 0.216 462 G C 1.268 176.246 174.900 0.129 0.000 1.137 462 G CA 1.017 46.089 45.100 -0.048 0.000 0.798 462 G HN 0.311 nan 8.290 nan 0.000 0.536 463 V N 0.413 120.346 119.914 0.031 0.000 3.125 463 V HA 0.242 4.341 4.120 -0.036 0.000 0.249 463 V C 2.868 178.951 176.094 -0.017 0.000 1.113 463 V CA 1.276 63.580 62.300 0.007 0.000 1.106 463 V CB 0.511 32.315 31.823 -0.033 0.000 0.768 463 V HN 0.379 nan 8.190 nan 0.000 0.468 464 A N 0.186 122.993 122.820 -0.023 0.000 2.016 464 A HA 0.155 4.453 4.320 -0.036 0.000 0.217 464 A C 1.175 178.667 177.584 -0.153 0.000 1.162 464 A CA 1.194 53.198 52.037 -0.055 0.000 0.662 464 A CB -0.074 18.915 19.000 -0.019 0.000 0.812 464 A HN 0.682 nan 8.150 nan 0.000 0.450 465 S N -1.314 114.266 115.700 -0.200 0.000 2.596 465 S HA 0.549 4.998 4.470 -0.036 0.000 0.270 465 S C -2.030 172.385 174.600 -0.309 0.000 1.155 465 S CA -1.008 56.936 58.200 -0.425 0.000 0.827 465 S CB 1.369 64.002 63.200 -0.945 0.000 1.130 465 S HN 0.042 nan 8.310 nan 0.000 0.467 466 D N 1.128 121.317 120.400 -0.351 0.000 2.181 466 D HA 0.416 5.035 4.640 -0.036 0.000 0.248 466 D C -0.173 176.006 176.300 -0.201 0.000 1.020 466 D CA -0.342 53.469 54.000 -0.316 0.000 0.891 466 D CB 1.361 42.017 40.800 -0.240 0.000 1.187 466 D HN 0.639 nan 8.370 nan 0.000 0.443 467 E N 0.040 120.129 120.200 -0.186 0.000 2.418 467 E HA 0.402 4.730 4.350 -0.036 0.000 0.261 467 E C 0.524 177.115 176.600 -0.015 0.000 1.070 467 E CA 0.231 56.609 56.400 -0.035 0.000 0.931 467 E CB 0.568 30.264 29.700 -0.006 0.000 0.954 467 E HN 0.624 nan 8.360 nan 0.000 0.439 468 G N 1.630 110.449 108.800 0.032 0.000 2.746 468 G HA2 -0.285 3.653 3.960 -0.036 0.000 0.685 468 G HA3 -0.285 3.653 3.960 -0.036 0.000 0.685 468 G C 0.286 175.209 174.900 0.039 0.000 1.350 468 G CA -0.041 45.077 45.100 0.030 0.000 0.837 468 G HN 0.641 nan 8.290 nan 0.000 0.564 469 K N -0.411 120.007 120.400 0.030 0.000 2.442 469 K HA -0.016 4.283 4.320 -0.036 0.000 0.198 469 K C 1.857 178.468 176.600 0.019 0.000 1.042 469 K CA 1.620 57.922 56.287 0.027 0.000 0.958 469 K CB 0.010 32.519 32.500 0.015 0.000 0.766 469 K HN 0.599 nan 8.250 nan 0.000 0.474 470 R N 0.658 121.167 120.500 0.014 0.000 2.397 470 R HA 0.165 4.484 4.340 -0.036 0.000 0.241 470 R C 0.270 176.574 176.300 0.007 0.000 0.914 470 R CA 0.100 56.206 56.100 0.010 0.000 1.071 470 R CB 0.023 30.328 30.300 0.008 0.000 1.116 470 R HN 0.109 nan 8.270 nan 0.000 0.524 471 G N 1.549 110.349 108.800 0.001 0.000 2.432 471 G HA2 0.459 4.397 3.960 -0.036 0.000 0.257 471 G HA3 0.459 4.397 3.960 -0.036 0.000 0.257 471 G C -0.447 174.436 174.900 -0.029 0.000 1.238 471 G CA -0.418 44.659 45.100 -0.039 0.000 0.838 471 G HN 0.090 nan 8.290 nan 0.000 0.547 472 M N 0.874 120.418 119.600 -0.093 0.000 2.796 472 M HA 0.574 5.032 4.480 -0.036 0.000 0.303 472 M C 0.495 176.587 176.300 -0.347 0.000 1.240 472 M CA -0.896 54.344 55.300 -0.099 0.000 0.831 472 M CB 2.132 34.728 32.600 -0.006 0.000 1.750 472 M HN 0.547 nan 8.290 nan 0.000 0.484 473 A N 0.524 123.150 122.820 -0.323 0.000 2.511 473 A HA 0.292 4.590 4.320 -0.036 0.000 0.242 473 A C 1.028 178.493 177.584 -0.197 0.000 1.069 473 A CA 0.130 51.970 52.037 -0.327 0.000 0.763 473 A CB -0.235 18.715 19.000 -0.083 0.000 1.001 473 A HN 0.970 nan 8.150 nan 0.000 0.498 474 T N -0.376 114.096 114.554 -0.137 0.000 3.014 474 T HA 0.359 4.687 4.350 -0.036 0.000 0.263 474 T C 1.543 176.290 174.700 0.078 0.000 1.078 474 T CA 1.180 63.281 62.100 0.001 0.000 1.135 474 T CB -0.096 68.759 68.868 -0.021 0.000 0.895 474 T HN 2.355 nan 8.240 nan 0.000 0.480 475 G N 1.871 110.665 108.800 -0.009 0.000 2.268 475 G HA2 -0.260 3.679 3.960 -0.036 0.000 0.240 475 G HA3 -0.260 3.679 3.960 -0.036 0.000 0.240 475 G C 0.301 175.211 174.900 0.016 0.000 1.010 475 G CA -0.128 44.978 45.100 0.011 0.000 0.618 475 G HN 0.700 nan 8.290 nan 0.000 0.516 476 R N 1.356 121.859 120.500 0.004 0.000 2.537 476 R HA 0.363 4.681 4.340 -0.036 0.000 0.280 476 R C -1.990 174.302 176.300 -0.013 0.000 1.058 476 R CA -0.413 55.679 56.100 -0.013 0.000 1.057 476 R CB 0.765 31.045 30.300 -0.034 0.000 0.973 476 R HN 0.188 nan 8.270 nan 0.000 0.438 477 P HA 0.090 nan 4.420 nan 0.000 0.250 477 P C 0.607 177.910 177.300 0.004 0.000 1.808 477 P CA -0.086 63.005 63.100 -0.015 0.000 1.117 477 P CB 0.379 32.059 31.700 -0.033 0.000 1.602 478 V N 0.447 120.366 119.914 0.010 0.000 2.380 478 V HA -0.225 3.873 4.120 -0.036 0.000 0.251 478 V C 2.720 178.824 176.094 0.018 0.000 1.063 478 V CA 2.755 65.064 62.300 0.013 0.000 1.055 478 V CB -1.598 30.228 31.823 0.005 0.000 0.657 478 V HN 0.285 nan 8.190 nan 0.000 0.455 479 G N -0.302 108.508 108.800 0.016 0.000 2.480 479 G HA2 -0.292 3.647 3.960 -0.036 0.000 0.216 479 G HA3 -0.292 3.647 3.960 -0.036 0.000 0.216 479 G C 1.633 176.568 174.900 0.058 0.000 1.200 479 G CA 1.183 46.298 45.100 0.025 0.000 0.782 479 G HN 0.478 nan 8.290 nan 0.000 0.554 480 L N 0.039 121.293 121.223 0.052 0.000 1.997 480 L HA -0.119 4.199 4.340 -0.036 0.000 0.216 480 L C 2.913 179.852 176.870 0.114 0.000 1.074 480 L CA 1.481 56.362 54.840 0.069 0.000 0.763 480 L CB -0.253 41.813 42.059 0.012 0.000 0.890 480 L HN 0.253 nan 8.230 nan 0.000 0.434 481 L N -0.870 120.410 121.223 0.095 0.000 2.017 481 L HA -0.223 4.095 4.340 -0.036 0.000 0.208 481 L C 2.520 179.513 176.870 0.205 0.000 1.073 481 L CA 1.954 56.899 54.840 0.176 0.000 0.745 481 L CB -0.895 41.236 42.059 0.119 0.000 0.894 481 L HN 0.337 nan 8.230 nan 0.000 0.432 482 T N -1.443 113.166 114.554 0.092 0.000 2.777 482 T HA -0.255 4.073 4.350 -0.036 0.000 0.266 482 T C 1.792 176.510 174.700 0.031 0.000 1.040 482 T CA 1.436 63.550 62.100 0.024 0.000 1.141 482 T CB -0.172 68.685 68.868 -0.017 0.000 0.868 482 T HN 0.196 nan 8.240 nan 0.000 0.444 483 Q N 0.089 119.940 119.800 0.086 0.000 2.124 483 Q HA -0.128 4.191 4.340 -0.036 0.000 0.202 483 Q C 1.869 177.932 176.000 0.105 0.000 0.977 483 Q CA 1.637 57.505 55.803 0.107 0.000 0.850 483 Q CB -0.673 28.174 28.738 0.182 0.000 0.901 483 Q HN 0.691 nan 8.270 nan 0.000 0.429 484 W N 0.259 121.533 121.300 -0.044 0.000 2.338 484 W HA -0.174 4.464 4.660 -0.037 0.000 0.304 484 W C 1.352 177.781 176.519 -0.150 0.000 1.212 484 W CA 1.801 59.096 57.345 -0.084 0.000 1.264 484 W CB -0.387 29.026 29.460 -0.078 0.000 1.142 484 W HN 0.240 nan 8.180 nan 0.000 0.512 485 L N -0.207 120.810 121.223 -0.345 0.000 2.109 485 L HA -0.181 4.138 4.340 -0.036 0.000 0.207 485 L C 2.598 179.222 176.870 -0.411 0.000 1.086 485 L CA 0.843 55.318 54.840 -0.608 0.000 0.760 485 L CB -0.962 40.875 42.059 -0.369 0.000 0.910 485 L HN 0.009 nan 8.230 nan 0.000 0.437 486 L N -0.121 120.969 121.223 -0.221 0.000 2.081 486 L HA -0.289 4.030 4.340 -0.036 0.000 0.212 486 L C 2.119 178.891 176.870 -0.164 0.000 1.080 486 L CA 1.258 56.010 54.840 -0.147 0.000 0.754 486 L CB -0.493 41.527 42.059 -0.065 0.000 0.893 486 L HN 0.334 nan 8.230 nan 0.000 0.433 487 D N -0.564 119.718 120.400 -0.198 0.000 2.183 487 D HA -0.136 4.483 4.640 -0.036 0.000 0.203 487 D C 2.309 178.469 176.300 -0.233 0.000 0.969 487 D CA 0.910 54.804 54.000 -0.178 0.000 0.842 487 D CB -0.002 40.718 40.800 -0.133 0.000 0.957 487 D HN 0.122 nan 8.370 nan 0.000 0.484 488 R N 0.346 120.596 120.500 -0.416 0.000 2.153 488 R HA 0.165 4.483 4.340 -0.036 0.000 0.218 488 R C 1.870 178.038 176.300 -0.220 0.000 1.072 488 R CA 0.850 56.703 56.100 -0.411 0.000 0.990 488 R CB -0.119 29.621 30.300 -0.933 0.000 0.889 488 R HN 0.051 nan 8.270 nan 0.000 0.452 489 A N 0.063 122.761 122.820 -0.204 0.000 2.218 489 A HA 0.404 4.703 4.320 -0.036 0.000 0.209 489 A C 1.022 178.570 177.584 -0.060 0.000 1.168 489 A CA 0.432 52.411 52.037 -0.097 0.000 0.804 489 A CB -0.181 18.768 19.000 -0.085 0.000 0.834 489 A HN 0.307 nan 8.150 nan 0.000 0.482 490 A N 0.000 122.777 122.820 -0.072 0.000 2.254 490 A HA 0.000 4.298 4.320 -0.036 0.000 0.244 490 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 490 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486