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 1e5q_1_E DATA FIRST_RESID 2 DATA SEQUENCE ATKSVLMLGS GFVTRPTLDV LTDSGIKVTV ACRTLESAKK LSAGVQHSTP DATA SEQUENCE ISLDVNDDAA LDAEVAKHDL VISLIPYTFH ATVIKSAIRQ KKHVVTTSYV DATA SEQUENCE SPAMMELDQA AKDAGITVMN EIGLDPGIDH LYAIKTIEEV HAAGGKIKTF DATA SEQUENCE LSYCGGLPAP ESSDNPLGYK FSWSSRGVLL ALRNAASFYK DGKVTNVAGP DATA SEQUENCE ELMATAKPYF IYPGFAFVAY PNRDSTPYKE RYQIPEADNI VRGTLRYQGF DATA SEQUENCE PQFIKVLVDI GFLSDEEQPF LKEAIPWKEA TQKIVKASSA SEQDIVSTIV DATA SEQUENCE SNATFESTEE QKRIVAGLKW LGIFSDKKIT PRGNALDTLC ATLEEKMQFE DATA SEQUENCE EGERDLVMLQ HKFEIENKDG SRETRTSSLC EYGAPIGSGG YSAMAKLVGV DATA SEQUENCE PCAVAVKFVL DGTISDRGVL APMNSKINDP LMKELKEKYG IECKEKVVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 T N 4.591 119.139 114.554 -0.009 0.000 2.817 3 T HA 0.221 4.717 4.350 0.245 0.000 0.295 3 T C 0.454 175.148 174.700 -0.009 0.000 0.958 3 T CA 0.260 62.348 62.100 -0.021 0.000 1.157 3 T CB 0.128 68.977 68.868 -0.032 0.000 0.898 3 T HN 0.471 nan 8.240 nan 0.000 0.536 4 K N 2.239 122.637 120.400 -0.003 0.000 2.154 4 K HA 0.488 4.955 4.320 0.245 0.000 0.264 4 K C 0.223 176.842 176.600 0.031 0.000 1.008 4 K CA -0.375 55.925 56.287 0.021 0.000 0.937 4 K CB 1.515 34.035 32.500 0.033 0.000 1.002 4 K HN 0.515 nan 8.250 nan 0.000 0.469 5 S N 0.672 116.413 115.700 0.067 0.000 2.536 5 S HA 0.596 5.213 4.470 0.245 0.000 0.287 5 S C -1.300 173.422 174.600 0.204 0.000 1.101 5 S CA -0.705 57.576 58.200 0.135 0.000 0.950 5 S CB 1.079 64.342 63.200 0.104 0.000 1.056 5 S HN 0.205 nan 8.310 nan 0.000 0.481 6 V N 4.397 124.423 119.914 0.188 0.000 2.709 6 V HA 0.559 4.826 4.120 0.245 0.000 0.308 6 V C -0.914 175.060 176.094 -0.201 0.000 1.062 6 V CA -0.843 61.483 62.300 0.043 0.000 0.901 6 V CB 1.774 33.608 31.823 0.018 0.000 1.003 6 V HN 0.805 nan 8.190 nan 0.000 0.425 7 L N 5.575 126.551 121.223 -0.412 0.000 2.255 7 L HA 0.590 5.077 4.340 0.245 0.000 0.289 7 L C -0.237 176.501 176.870 -0.220 0.000 1.046 7 L CA 0.075 54.578 54.840 -0.562 0.000 0.816 7 L CB 0.954 42.643 42.059 -0.617 0.000 1.197 7 L HN 0.806 nan 8.230 nan 0.000 0.427 8 M N 6.518 126.026 119.600 -0.153 0.000 2.069 8 M HA 0.386 5.012 4.480 0.245 0.000 0.349 8 M C -1.457 174.807 176.300 -0.060 0.000 1.194 8 M CA -0.414 54.840 55.300 -0.076 0.000 1.081 8 M CB 0.361 32.933 32.600 -0.047 0.000 1.500 8 M HN 0.554 nan 8.290 nan 0.000 0.438 9 L N 5.918 127.118 121.223 -0.039 0.000 2.313 9 L HA 0.714 5.201 4.340 0.245 0.000 0.282 9 L C 0.620 177.490 176.870 -0.000 0.000 1.092 9 L CA -0.199 54.625 54.840 -0.027 0.000 0.831 9 L CB 0.518 42.570 42.059 -0.011 0.000 1.159 9 L HN 0.989 nan 8.230 nan 0.000 0.442 10 G N 2.153 110.946 108.800 -0.012 0.000 2.674 10 G HA2 -0.013 4.094 3.960 0.245 0.000 0.686 10 G HA3 -0.013 4.094 3.960 0.245 0.000 0.686 10 G C -0.205 174.693 174.900 -0.003 0.000 1.195 10 G CA -0.256 44.847 45.100 0.005 0.000 0.776 10 G HN 0.762 nan 8.290 nan 0.000 0.654 11 S N -0.005 115.691 115.700 -0.007 0.000 3.082 11 S HA 0.612 5.229 4.470 0.245 0.000 0.253 11 S C 1.113 175.694 174.600 -0.031 0.000 0.961 11 S CA 0.848 59.038 58.200 -0.017 0.000 1.129 11 S CB 0.342 63.526 63.200 -0.026 0.000 1.083 11 S HN 2.069 nan 8.310 nan 0.000 0.605 12 G N 1.236 110.028 108.800 -0.013 0.000 2.504 12 G HA2 0.473 4.580 3.960 0.245 0.000 0.257 12 G HA3 0.473 4.580 3.960 0.245 0.000 0.257 12 G C 0.494 175.398 174.900 0.007 0.000 1.451 12 G CA -0.703 44.369 45.100 -0.046 0.000 1.059 12 G HN 0.144 nan 8.290 nan 0.000 0.550 13 F N -0.073 119.922 119.950 0.075 0.000 2.063 13 F HA -0.212 4.463 4.527 0.248 0.000 0.298 13 F C 2.838 178.669 175.800 0.051 0.000 1.105 13 F CA 2.328 60.382 58.000 0.089 0.000 1.215 13 F CB -0.715 38.379 39.000 0.157 0.000 0.972 13 F HN 0.121 nan 8.300 nan 0.000 0.483 14 V N -2.348 117.717 119.914 0.252 0.000 3.633 14 V HA 0.039 4.306 4.120 0.245 0.000 0.283 14 V C 1.709 177.802 176.094 -0.003 0.000 1.305 14 V CA 1.147 63.501 62.300 0.090 0.000 1.153 14 V CB -1.213 30.652 31.823 0.071 0.000 0.950 14 V HN 0.485 nan 8.190 nan 0.000 0.432 15 T N -1.440 113.123 114.554 0.015 0.000 2.937 15 T HA -0.097 4.400 4.350 0.245 0.000 0.260 15 T C 1.932 176.599 174.700 -0.055 0.000 1.051 15 T CA 1.135 63.222 62.100 -0.021 0.000 1.141 15 T CB -0.306 68.562 68.868 0.000 0.000 0.879 15 T HN 0.446 nan 8.240 nan 0.000 0.459 16 R N 2.795 123.266 120.500 -0.048 0.000 2.094 16 R HA 0.000 4.487 4.340 0.245 0.000 0.239 16 R C -0.801 175.430 176.300 -0.116 0.000 1.137 16 R CA 1.708 57.789 56.100 -0.031 0.000 0.943 16 R CB -1.647 28.682 30.300 0.050 0.000 0.850 16 R HN 0.360 nan 8.270 nan 0.000 0.433 17 P HA -0.069 nan 4.420 nan 0.000 0.216 17 P C 0.924 178.088 177.300 -0.228 0.000 1.150 17 P CA 1.833 64.583 63.100 -0.583 0.000 0.837 17 P CB -0.113 31.006 31.700 -0.967 0.000 0.786 18 T N -0.110 114.334 114.554 -0.182 0.000 2.746 18 T HA -0.140 4.356 4.350 0.245 0.000 0.267 18 T C 1.673 176.342 174.700 -0.052 0.000 1.039 18 T CA 1.007 63.039 62.100 -0.113 0.000 1.142 18 T CB -0.931 67.882 68.868 -0.091 0.000 0.866 18 T HN 0.007 nan 8.240 nan 0.000 0.444 19 L N 1.548 122.753 121.223 -0.030 0.000 2.046 19 L HA -0.075 4.412 4.340 0.245 0.000 0.208 19 L C 1.833 178.729 176.870 0.043 0.000 1.077 19 L CA 1.869 56.715 54.840 0.011 0.000 0.747 19 L CB -0.718 41.352 42.059 0.018 0.000 0.896 19 L HN 0.054 nan 8.230 nan 0.000 0.432 20 D N -0.767 119.670 120.400 0.061 0.000 2.084 20 D HA -0.164 4.623 4.640 0.245 0.000 0.194 20 D C 2.335 178.700 176.300 0.108 0.000 0.990 20 D CA 1.766 55.835 54.000 0.114 0.000 0.826 20 D CB -0.407 40.520 40.800 0.211 0.000 0.971 20 D HN 0.257 nan 8.370 nan 0.000 0.453 21 V N 1.071 121.035 119.914 0.082 0.000 2.343 21 V HA -0.215 4.052 4.120 0.245 0.000 0.247 21 V C 2.633 178.767 176.094 0.067 0.000 1.051 21 V CA 1.194 63.547 62.300 0.088 0.000 1.036 21 V CB -0.471 31.363 31.823 0.018 0.000 0.654 21 V HN 0.199 nan 8.190 nan 0.000 0.451 22 L N 0.420 121.665 121.223 0.036 0.000 2.027 22 L HA -0.153 4.334 4.340 0.245 0.000 0.206 22 L C 2.836 179.740 176.870 0.056 0.000 1.074 22 L CA 2.141 57.001 54.840 0.032 0.000 0.745 22 L CB -1.235 40.833 42.059 0.016 0.000 0.898 22 L HN 0.570 nan 8.230 nan 0.000 0.433 23 T N -4.254 110.351 114.554 0.085 0.000 2.915 23 T HA -0.153 4.343 4.350 0.245 0.000 0.269 23 T C 1.415 176.218 174.700 0.171 0.000 1.071 23 T CA 1.147 63.335 62.100 0.146 0.000 1.132 23 T CB -0.347 68.621 68.868 0.167 0.000 0.878 23 T HN 0.156 nan 8.240 nan 0.000 0.479 24 D N 1.272 121.747 120.400 0.126 0.000 2.310 24 D HA 0.064 4.851 4.640 0.245 0.000 0.212 24 D C 1.793 178.148 176.300 0.093 0.000 0.965 24 D CA 0.552 54.623 54.000 0.117 0.000 0.879 24 D CB -0.174 40.692 40.800 0.110 0.000 0.921 24 D HN 0.412 nan 8.370 nan 0.000 0.510 25 S N -1.118 114.624 115.700 0.071 0.000 2.575 25 S HA 0.284 4.900 4.470 0.245 0.000 0.215 25 S C 1.499 176.099 174.600 0.001 0.000 0.966 25 S CA 0.425 58.650 58.200 0.041 0.000 0.911 25 S CB 0.873 64.096 63.200 0.037 0.000 0.780 25 S HN 0.388 nan 8.310 nan 0.000 0.514 26 G N 1.680 110.463 108.800 -0.029 0.000 2.143 26 G HA2 -0.232 3.875 3.960 0.245 0.000 0.249 26 G HA3 -0.232 3.875 3.960 0.245 0.000 0.249 26 G C -0.005 174.750 174.900 -0.243 0.000 0.981 26 G CA -0.239 44.739 45.100 -0.204 0.000 0.665 26 G HN 0.503 nan 8.290 nan 0.000 0.528 27 I N 0.974 121.477 120.570 -0.112 0.000 2.342 27 I HA 0.273 4.590 4.170 0.245 0.000 0.291 27 I C 0.808 176.903 176.117 -0.037 0.000 1.010 27 I CA -0.563 60.702 61.300 -0.060 0.000 1.308 27 I CB 1.104 39.102 38.000 -0.003 0.000 1.400 27 I HN -0.055 nan 8.210 nan 0.000 0.488 28 K N 5.099 125.489 120.400 -0.018 0.000 2.298 28 K HA 0.461 4.928 4.320 0.245 0.000 0.280 28 K C -0.953 175.704 176.600 0.095 0.000 1.032 28 K CA -0.342 55.981 56.287 0.060 0.000 0.958 28 K CB 1.370 33.909 32.500 0.065 0.000 0.978 28 K HN 0.309 nan 8.250 nan 0.000 0.472 29 V N 2.474 122.449 119.914 0.102 0.000 2.531 29 V HA 0.177 4.444 4.120 0.245 0.000 0.301 29 V C -0.391 175.740 176.094 0.062 0.000 1.034 29 V CA -0.881 61.460 62.300 0.067 0.000 0.865 29 V CB 2.050 33.898 31.823 0.042 0.000 0.995 29 V HN 0.749 nan 8.190 nan 0.000 0.424 30 T N 4.333 118.900 114.554 0.021 0.000 2.743 30 T HA 0.446 4.942 4.350 0.245 0.000 0.292 30 T C -0.144 174.532 174.700 -0.041 0.000 0.972 30 T CA -0.243 61.870 62.100 0.022 0.000 0.967 30 T CB 1.244 70.153 68.868 0.068 0.000 0.926 30 T HN 0.364 nan 8.240 nan 0.000 0.459 31 V N 3.476 123.383 119.914 -0.012 0.000 2.406 31 V HA 0.691 4.958 4.120 0.245 0.000 0.272 31 V C 0.279 176.358 176.094 -0.025 0.000 1.043 31 V CA -0.582 61.705 62.300 -0.021 0.000 0.915 31 V CB 0.658 32.477 31.823 -0.006 0.000 0.988 31 V HN 1.043 nan 8.190 nan 0.000 0.466 32 A N 5.030 127.827 122.820 -0.039 0.000 2.398 32 A HA 0.910 5.377 4.320 0.245 0.000 0.301 32 A C -0.438 177.119 177.584 -0.046 0.000 1.041 32 A CA -0.346 51.667 52.037 -0.040 0.000 0.711 32 A CB 1.537 20.509 19.000 -0.047 0.000 1.240 32 A HN 1.376 nan 8.150 nan 0.000 0.420 33 C N 0.377 119.648 119.300 -0.047 0.000 3.295 33 C HA 0.638 5.245 4.460 0.245 0.000 0.341 33 C C 1.209 176.164 174.990 -0.058 0.000 1.418 33 C CA -0.796 58.187 59.018 -0.059 0.000 1.240 33 C CB 0.808 28.520 27.740 -0.047 0.000 1.562 33 C HN 1.029 nan 8.230 nan 0.000 0.457 34 R N 0.375 120.835 120.500 -0.068 0.000 2.073 34 R HA 0.014 4.500 4.340 0.245 0.000 0.234 34 R C 0.577 176.853 176.300 -0.041 0.000 1.134 34 R CA 1.679 57.745 56.100 -0.058 0.000 0.952 34 R CB -0.525 29.738 30.300 -0.062 0.000 0.850 34 R HN 0.844 nan 8.270 nan 0.000 0.433 35 T N 2.416 116.948 114.554 -0.038 0.000 2.738 35 T HA 0.061 4.558 4.350 0.245 0.000 0.294 35 T C 1.042 175.726 174.700 -0.027 0.000 0.914 35 T CA -0.265 61.816 62.100 -0.031 0.000 1.052 35 T CB 1.088 69.937 68.868 -0.032 0.000 0.897 35 T HN 0.041 nan 8.240 nan 0.000 0.522 36 L N 3.605 124.815 121.223 -0.022 0.000 2.043 36 L HA -0.117 4.370 4.340 0.245 0.000 0.212 36 L C 2.315 179.176 176.870 -0.015 0.000 1.075 36 L CA 1.942 56.771 54.840 -0.017 0.000 0.752 36 L CB -0.379 41.672 42.059 -0.013 0.000 0.891 36 L HN 0.475 nan 8.230 nan 0.000 0.432 37 E N -0.338 119.852 120.200 -0.016 0.000 2.118 37 E HA -0.172 4.324 4.350 0.245 0.000 0.195 37 E C 2.275 178.864 176.600 -0.018 0.000 0.992 37 E CA 1.452 57.843 56.400 -0.014 0.000 0.804 37 E CB -0.362 29.329 29.700 -0.014 0.000 0.741 37 E HN 0.578 nan 8.360 nan 0.000 0.458 38 S N 0.726 116.412 115.700 -0.024 0.000 2.368 38 S HA -0.122 4.495 4.470 0.245 0.000 0.225 38 S C 2.054 176.639 174.600 -0.025 0.000 1.030 38 S CA 1.043 59.224 58.200 -0.031 0.000 0.999 38 S CB -0.146 63.029 63.200 -0.041 0.000 0.844 38 S HN 0.413 nan 8.310 nan 0.000 0.459 39 A N 1.832 124.639 122.820 -0.021 0.000 1.898 39 A HA -0.096 4.371 4.320 0.245 0.000 0.216 39 A C 2.061 179.641 177.584 -0.007 0.000 1.181 39 A CA 1.322 53.350 52.037 -0.015 0.000 0.620 39 A CB -0.379 18.613 19.000 -0.014 0.000 0.819 39 A HN 0.422 nan 8.150 nan 0.000 0.442 40 K N -0.321 120.075 120.400 -0.007 0.000 2.026 40 K HA -0.158 4.309 4.320 0.245 0.000 0.208 40 K C 2.218 178.818 176.600 -0.001 0.000 1.048 40 K CA 1.583 57.868 56.287 -0.002 0.000 0.929 40 K CB -0.179 32.320 32.500 -0.003 0.000 0.713 40 K HN 0.495 nan 8.250 nan 0.000 0.439 41 K N 1.180 121.577 120.400 -0.004 0.000 2.063 41 K HA -0.181 4.286 4.320 0.245 0.000 0.208 41 K C 2.165 178.767 176.600 0.003 0.000 1.048 41 K CA 1.099 57.385 56.287 -0.002 0.000 0.928 41 K CB -0.085 32.410 32.500 -0.009 0.000 0.713 41 K HN 0.009 nan 8.250 nan 0.000 0.442 42 L N 0.798 122.022 121.223 0.000 0.000 2.056 42 L HA -0.104 4.383 4.340 0.245 0.000 0.207 42 L C 2.033 178.913 176.870 0.017 0.000 1.078 42 L CA 2.044 56.889 54.840 0.008 0.000 0.749 42 L CB -0.272 41.788 42.059 0.001 0.000 0.901 42 L HN 0.288 nan 8.230 nan 0.000 0.433 43 S N -0.662 115.046 115.700 0.013 0.000 2.575 43 S HA 0.324 4.941 4.470 0.245 0.000 0.215 43 S C 1.112 175.721 174.600 0.015 0.000 0.966 43 S CA -0.037 58.174 58.200 0.018 0.000 0.911 43 S CB -0.679 62.531 63.200 0.017 0.000 0.780 43 S HN 0.383 nan 8.310 nan 0.000 0.514 44 A N 1.321 124.148 122.820 0.012 0.000 2.561 44 A HA 0.472 4.938 4.320 0.245 0.000 0.251 44 A C 1.600 179.189 177.584 0.009 0.000 1.062 44 A CA 0.383 52.425 52.037 0.008 0.000 0.761 44 A CB -1.280 17.725 19.000 0.008 0.000 0.986 44 A HN 1.595 nan 8.150 nan 0.000 0.510 45 G N 1.334 110.135 108.800 0.002 0.000 2.184 45 G HA2 -0.195 3.912 3.960 0.245 0.000 0.264 45 G HA3 -0.195 3.912 3.960 0.245 0.000 0.264 45 G C 0.230 175.127 174.900 -0.005 0.000 0.975 45 G CA 0.234 45.332 45.100 -0.003 0.000 0.642 45 G HN 1.474 nan 8.290 nan 0.000 0.536 46 V N 1.769 121.683 119.914 0.001 0.000 2.406 46 V HA 0.378 4.645 4.120 0.245 0.000 0.272 46 V C 0.895 176.975 176.094 -0.023 0.000 1.043 46 V CA -0.293 62.010 62.300 0.005 0.000 0.915 46 V CB 1.583 33.424 31.823 0.030 0.000 0.988 46 V HN 0.504 nan 8.190 nan 0.000 0.466 47 Q N 3.992 123.749 119.800 -0.071 0.000 2.361 47 Q HA 0.046 4.533 4.340 0.245 0.000 0.276 47 Q C 0.425 176.321 176.000 -0.172 0.000 1.022 47 Q CA 0.104 55.769 55.803 -0.230 0.000 0.898 47 Q CB 0.150 28.663 28.738 -0.375 0.000 1.246 47 Q HN 0.893 nan 8.270 nan 0.000 0.410 48 H N -0.480 118.606 119.070 0.027 0.000 3.109 48 H HA -0.156 4.546 4.556 0.244 0.000 0.245 48 H C -0.624 174.725 175.328 0.034 0.000 1.187 48 H CA 1.052 57.119 56.048 0.031 0.000 1.136 48 H CB -2.074 27.708 29.762 0.033 0.000 1.243 48 H HN 0.588 nan 8.280 nan 0.000 0.328 49 S N -0.132 115.628 115.700 0.100 0.000 2.578 49 S HA 0.754 5.371 4.470 0.245 0.000 0.301 49 S C 0.250 174.884 174.600 0.057 0.000 1.091 49 S CA -0.265 57.981 58.200 0.076 0.000 1.032 49 S CB 3.543 66.774 63.200 0.053 0.000 1.064 49 S HN 0.218 nan 8.310 nan 0.000 0.508 50 T N 3.794 118.382 114.554 0.055 0.000 3.031 50 T HA 0.540 5.037 4.350 0.245 0.000 0.305 50 T C -3.045 171.675 174.700 0.034 0.000 0.985 50 T CA -0.921 61.207 62.100 0.046 0.000 1.008 50 T CB 1.893 70.798 68.868 0.062 0.000 1.005 50 T HN 0.603 nan 8.240 nan 0.000 0.444 51 P HA 0.664 nan 4.420 nan 0.000 0.290 51 P C -0.848 176.458 177.300 0.010 0.000 1.276 51 P CA -0.666 62.441 63.100 0.011 0.000 0.808 51 P CB 1.122 32.825 31.700 0.006 0.000 0.966 52 I N -1.549 119.023 120.570 0.003 0.000 3.102 52 I HA 0.578 4.895 4.170 0.245 0.000 0.310 52 I C -0.933 175.178 176.117 -0.010 0.000 1.246 52 I CA -1.161 60.140 61.300 0.002 0.000 0.979 52 I CB 2.293 40.300 38.000 0.012 0.000 1.267 52 I HN 0.170 nan 8.210 nan 0.000 0.451 53 S N 3.301 118.994 115.700 -0.012 0.000 2.457 53 S HA 0.799 5.416 4.470 0.245 0.000 0.289 53 S C -0.961 173.623 174.600 -0.026 0.000 1.163 53 S CA -0.420 57.767 58.200 -0.022 0.000 1.078 53 S CB 0.830 64.018 63.200 -0.020 0.000 0.987 53 S HN 0.638 nan 8.310 nan 0.000 0.482 54 L N 4.384 125.583 121.223 -0.041 0.000 2.526 54 L HA 0.604 5.091 4.340 0.245 0.000 0.263 54 L C -1.831 174.991 176.870 -0.081 0.000 0.943 54 L CA -0.273 54.537 54.840 -0.049 0.000 0.859 54 L CB 2.288 44.321 42.059 -0.043 0.000 1.313 54 L HN 0.645 nan 8.230 nan 0.000 0.406 55 D N 2.991 123.339 120.400 -0.087 0.000 2.381 55 D HA 0.255 5.041 4.640 0.245 0.000 0.235 55 D C 1.074 177.286 176.300 -0.146 0.000 1.068 55 D CA -0.155 53.766 54.000 -0.131 0.000 0.832 55 D CB 2.028 42.770 40.800 -0.097 0.000 1.101 55 D HN 0.485 nan 8.370 nan 0.000 0.515 56 V N 2.274 122.047 119.914 -0.236 0.000 3.026 56 V HA -0.109 4.158 4.120 0.245 0.000 0.265 56 V C 1.335 177.349 176.094 -0.135 0.000 1.121 56 V CA 0.986 63.166 62.300 -0.200 0.000 1.142 56 V CB -0.520 31.130 31.823 -0.289 0.000 0.730 56 V HN 0.434 nan 8.190 nan 0.000 0.503 57 N N 0.810 119.428 118.700 -0.137 0.000 2.459 57 N HA -0.058 4.829 4.740 0.245 0.000 0.181 57 N C 0.662 176.163 175.510 -0.014 0.000 1.046 57 N CA 1.020 54.051 53.050 -0.032 0.000 0.904 57 N CB -0.213 38.270 38.487 -0.007 0.000 0.964 57 N HN 0.612 nan 8.380 nan 0.000 0.444 58 D N 1.574 121.955 120.400 -0.031 0.000 2.468 58 D HA 0.037 4.824 4.640 0.245 0.000 0.218 58 D C 0.412 176.707 176.300 -0.008 0.000 1.155 58 D CA -0.278 53.712 54.000 -0.016 0.000 0.924 58 D CB 0.467 41.254 40.800 -0.022 0.000 1.029 58 D HN -0.011 nan 8.370 nan 0.000 0.515 59 D N 2.896 123.298 120.400 0.003 0.000 2.116 59 D HA -0.222 4.564 4.640 0.245 0.000 0.193 59 D C 1.739 178.044 176.300 0.007 0.000 0.998 59 D CA 1.422 55.428 54.000 0.009 0.000 0.836 59 D CB 0.026 40.836 40.800 0.015 0.000 0.951 59 D HN 0.555 nan 8.370 nan 0.000 0.449 60 A N 1.364 124.187 122.820 0.005 0.000 1.883 60 A HA -0.092 4.375 4.320 0.245 0.000 0.217 60 A C 2.395 179.982 177.584 0.004 0.000 1.186 60 A CA 2.594 54.633 52.037 0.004 0.000 0.624 60 A CB -0.799 18.203 19.000 0.003 0.000 0.822 60 A HN 0.268 nan 8.150 nan 0.000 0.444 61 A N -0.792 122.028 122.820 -0.000 0.000 1.902 61 A HA -0.002 4.465 4.320 0.245 0.000 0.217 61 A C 2.145 179.731 177.584 0.002 0.000 1.181 61 A CA 1.738 53.774 52.037 -0.001 0.000 0.623 61 A CB -0.601 18.393 19.000 -0.009 0.000 0.818 61 A HN 0.653 nan 8.150 nan 0.000 0.443 62 L N 0.163 121.385 121.223 -0.002 0.000 1.994 62 L HA -0.152 4.335 4.340 0.245 0.000 0.208 62 L C 1.705 178.584 176.870 0.016 0.000 1.071 62 L CA 2.540 57.381 54.840 0.001 0.000 0.745 62 L CB -0.749 41.307 42.059 -0.004 0.000 0.892 62 L HN 0.330 nan 8.230 nan 0.000 0.431 63 D N -0.043 120.367 120.400 0.016 0.000 2.104 63 D HA -0.189 4.598 4.640 0.245 0.000 0.194 63 D C 2.213 178.527 176.300 0.023 0.000 0.994 63 D CA 1.665 55.676 54.000 0.020 0.000 0.830 63 D CB -0.360 40.449 40.800 0.015 0.000 0.959 63 D HN 0.490 nan 8.370 nan 0.000 0.452 64 A N 0.639 123.471 122.820 0.019 0.000 1.908 64 A HA -0.238 4.228 4.320 0.245 0.000 0.218 64 A C 2.170 179.775 177.584 0.036 0.000 1.181 64 A CA 2.067 54.115 52.037 0.019 0.000 0.627 64 A CB -0.541 18.466 19.000 0.013 0.000 0.818 64 A HN 0.169 nan 8.150 nan 0.000 0.445 65 E N -0.326 119.906 120.200 0.053 0.000 2.072 65 E HA -0.072 4.425 4.350 0.245 0.000 0.190 65 E C 1.836 178.545 176.600 0.182 0.000 0.982 65 E CA 1.277 57.741 56.400 0.108 0.000 0.803 65 E CB -0.365 29.387 29.700 0.087 0.000 0.755 65 E HN 0.219 nan 8.360 nan 0.000 0.453 66 V N 1.002 120.984 119.914 0.114 0.000 2.392 66 V HA -0.276 3.991 4.120 0.245 0.000 0.249 66 V C 2.330 178.496 176.094 0.120 0.000 1.059 66 V CA 1.797 64.170 62.300 0.121 0.000 1.051 66 V CB -0.952 30.904 31.823 0.055 0.000 0.658 66 V HN 0.442 nan 8.190 nan 0.000 0.455 67 A N -0.391 122.467 122.820 0.063 0.000 2.070 67 A HA -0.214 4.252 4.320 0.245 0.000 0.220 67 A C 2.167 179.744 177.584 -0.011 0.000 1.159 67 A CA 1.635 53.684 52.037 0.021 0.000 0.656 67 A CB -0.390 18.613 19.000 0.005 0.000 0.800 67 A HN 0.605 nan 8.150 nan 0.000 0.453 68 K N -1.015 119.367 120.400 -0.030 0.000 2.459 68 K HA 0.095 4.562 4.320 0.245 0.000 0.193 68 K C -0.235 176.101 176.600 -0.439 0.000 1.030 68 K CA 0.355 56.503 56.287 -0.232 0.000 1.026 68 K CB 0.043 32.348 32.500 -0.326 0.000 0.809 68 K HN 0.694 nan 8.250 nan 0.000 0.504 69 H N -0.979 118.087 119.070 -0.005 0.000 2.812 69 H HA 0.195 4.898 4.556 0.245 0.000 0.355 69 H C 0.194 175.517 175.328 -0.009 0.000 1.207 69 H CA -0.827 55.221 56.048 -0.001 0.000 1.217 69 H CB 1.184 30.949 29.762 0.006 0.000 1.874 69 H HN -0.151 nan 8.280 nan 0.000 0.581 70 D N -0.010 120.473 120.400 0.138 0.000 2.305 70 D HA 0.051 4.838 4.640 0.245 0.000 0.206 70 D C -0.005 176.341 176.300 0.077 0.000 0.974 70 D CA 0.768 54.811 54.000 0.072 0.000 0.871 70 D CB 0.553 41.403 40.800 0.084 0.000 0.947 70 D HN 0.153 nan 8.370 nan 0.000 0.516 71 L N -1.279 120.010 121.223 0.109 0.000 2.653 71 L HA 0.438 4.925 4.340 0.245 0.000 0.257 71 L C -1.775 175.123 176.870 0.046 0.000 0.969 71 L CA -1.153 53.745 54.840 0.096 0.000 0.869 71 L CB 1.867 44.016 42.059 0.150 0.000 1.439 71 L HN -0.318 nan 8.230 nan 0.000 0.414 72 V N 3.237 123.170 119.914 0.032 0.000 2.495 72 V HA 0.598 4.864 4.120 0.245 0.000 0.298 72 V C 0.067 176.160 176.094 -0.002 0.000 1.031 72 V CA -0.396 61.899 62.300 -0.008 0.000 0.871 72 V CB 1.512 33.336 31.823 0.001 0.000 0.988 72 V HN 0.696 nan 8.190 nan 0.000 0.432 73 I N 2.748 123.306 120.570 -0.020 0.000 2.354 73 I HA 0.371 4.687 4.170 0.245 0.000 0.292 73 I C 0.364 176.487 176.117 0.009 0.000 0.989 73 I CA -0.136 61.156 61.300 -0.013 0.000 1.188 73 I CB 1.811 39.799 38.000 -0.021 0.000 1.342 73 I HN 0.571 nan 8.210 nan 0.000 0.457 74 S N 7.446 123.161 115.700 0.024 0.000 2.921 74 S HA 0.440 5.057 4.470 0.245 0.000 0.244 74 S C 0.042 174.753 174.600 0.185 0.000 1.291 74 S CA -0.571 57.699 58.200 0.117 0.000 1.010 74 S CB -0.261 63.045 63.200 0.177 0.000 1.255 74 S HN 0.493 nan 8.310 nan 0.000 0.492 75 L N 6.778 128.081 121.223 0.135 0.000 2.923 75 L HA 0.492 4.979 4.340 0.245 0.000 0.231 75 L C 0.034 177.004 176.870 0.168 0.000 1.300 75 L CA -0.223 54.705 54.840 0.146 0.000 1.184 75 L CB -0.583 41.523 42.059 0.079 0.000 1.511 75 L HN 0.609 nan 8.230 nan 0.000 0.448 76 I N -3.674 117.039 120.570 0.239 0.000 3.239 76 I HA 0.676 4.993 4.170 0.245 0.000 0.314 76 I C -2.565 173.690 176.117 0.229 0.000 1.126 76 I CA -2.961 58.465 61.300 0.210 0.000 0.973 76 I CB 1.279 39.374 38.000 0.160 0.000 1.252 76 I HN -0.118 nan 8.210 nan 0.000 0.463 77 P HA -0.044 nan 4.420 nan 0.000 0.261 77 P C -0.203 176.956 177.300 -0.236 0.000 1.173 77 P CA 0.277 63.367 63.100 -0.017 0.000 0.760 77 P CB 0.033 31.685 31.700 -0.080 0.000 0.783 78 Y N 0.936 121.080 120.300 -0.260 0.000 2.483 78 Y HA -0.153 4.543 4.550 0.244 0.000 0.291 78 Y C 2.081 177.693 175.900 -0.480 0.000 1.143 78 Y CA 1.452 59.180 58.100 -0.620 0.000 1.289 78 Y CB -1.842 36.560 38.460 -0.096 0.000 0.983 78 Y HN 0.276 nan 8.280 nan 0.000 0.556 79 T N -0.168 114.066 114.554 -0.533 0.000 2.977 79 T HA -0.139 4.357 4.350 0.245 0.000 0.271 79 T C 1.013 175.457 174.700 -0.426 0.000 1.105 79 T CA 1.419 63.243 62.100 -0.461 0.000 1.116 79 T CB -0.712 67.741 68.868 -0.691 0.000 0.878 79 T HN 0.516 nan 8.240 nan 0.000 0.509 80 F N -0.387 119.465 119.950 -0.163 0.000 2.754 80 F HA 0.227 4.902 4.527 0.247 0.000 0.297 80 F C 2.238 178.061 175.800 0.039 0.000 1.122 80 F CA -0.255 57.707 58.000 -0.062 0.000 1.400 80 F CB -0.037 38.933 39.000 -0.050 0.000 1.117 80 F HN 0.196 nan 8.300 nan 0.000 0.587 81 H N 0.526 119.736 119.070 0.234 0.000 2.352 81 H HA -0.142 4.560 4.556 0.243 0.000 0.299 81 H C 2.340 177.749 175.328 0.135 0.000 1.097 81 H CA 1.089 57.242 56.048 0.176 0.000 1.311 81 H CB -0.804 29.056 29.762 0.163 0.000 1.377 81 H HN 0.295 nan 8.280 nan 0.000 0.504 82 A N 0.485 123.445 122.820 0.234 0.000 1.883 82 A HA -0.201 4.265 4.320 0.245 0.000 0.217 82 A C 2.654 180.321 177.584 0.138 0.000 1.186 82 A CA 2.411 54.541 52.037 0.155 0.000 0.624 82 A CB -1.036 18.033 19.000 0.115 0.000 0.822 82 A HN 0.457 nan 8.150 nan 0.000 0.444 83 T N -0.264 114.382 114.554 0.154 0.000 2.684 83 T HA -0.136 4.361 4.350 0.245 0.000 0.267 83 T C 1.883 176.654 174.700 0.118 0.000 1.036 83 T CA 1.652 63.832 62.100 0.133 0.000 1.148 83 T CB -0.529 68.439 68.868 0.166 0.000 0.863 83 T HN 0.158 nan 8.240 nan 0.000 0.436 84 V N 1.375 121.379 119.914 0.149 0.000 2.343 84 V HA -0.148 4.119 4.120 0.245 0.000 0.247 84 V C 2.389 178.540 176.094 0.094 0.000 1.051 84 V CA 1.488 63.859 62.300 0.118 0.000 1.036 84 V CB -0.641 31.277 31.823 0.159 0.000 0.654 84 V HN 0.491 nan 8.190 nan 0.000 0.451 85 I N -0.475 120.159 120.570 0.106 0.000 2.226 85 I HA -0.252 4.065 4.170 0.245 0.000 0.245 85 I C 2.523 178.678 176.117 0.062 0.000 1.100 85 I CA 1.576 62.923 61.300 0.078 0.000 1.374 85 I CB -0.438 37.611 38.000 0.082 0.000 1.057 85 I HN 0.271 nan 8.210 nan 0.000 0.413 86 K N 0.136 120.575 120.400 0.065 0.000 2.097 86 K HA -0.176 4.291 4.320 0.245 0.000 0.206 86 K C 2.358 178.982 176.600 0.041 0.000 1.049 86 K CA 1.660 57.977 56.287 0.050 0.000 0.933 86 K CB -0.244 32.287 32.500 0.052 0.000 0.717 86 K HN 0.186 nan 8.250 nan 0.000 0.442 87 S N 0.583 116.309 115.700 0.044 0.000 2.368 87 S HA -0.084 4.532 4.470 0.245 0.000 0.224 87 S C 2.058 176.674 174.600 0.028 0.000 1.029 87 S CA 1.064 59.284 58.200 0.034 0.000 0.988 87 S CB -0.113 63.107 63.200 0.034 0.000 0.838 87 S HN 0.355 nan 8.310 nan 0.000 0.462 88 A N 1.158 123.998 122.820 0.033 0.000 1.969 88 A HA 0.104 4.570 4.320 0.245 0.000 0.218 88 A C 2.081 179.673 177.584 0.014 0.000 1.169 88 A CA 1.136 53.187 52.037 0.023 0.000 0.635 88 A CB -0.625 18.395 19.000 0.033 0.000 0.810 88 A HN 0.622 nan 8.150 nan 0.000 0.445 89 I N 0.036 120.620 120.570 0.023 0.000 2.163 89 I HA -0.285 4.031 4.170 0.245 0.000 0.240 89 I C 2.726 178.849 176.117 0.010 0.000 1.081 89 I CA 1.744 63.055 61.300 0.018 0.000 1.353 89 I CB -0.319 37.696 38.000 0.026 0.000 1.054 89 I HN 0.467 nan 8.210 nan 0.000 0.407 90 R N 0.475 120.983 120.500 0.013 0.000 2.189 90 R HA -0.119 4.367 4.340 0.245 0.000 0.223 90 R C 1.565 177.867 176.300 0.003 0.000 1.092 90 R CA 0.898 57.003 56.100 0.009 0.000 0.989 90 R CB -0.317 29.990 30.300 0.012 0.000 0.876 90 R HN 0.341 nan 8.270 nan 0.000 0.457 91 Q N 0.917 120.718 119.800 0.001 0.000 2.319 91 Q HA 0.130 4.616 4.340 0.245 0.000 0.202 91 Q C -0.209 175.777 176.000 -0.024 0.000 0.896 91 Q CA 0.132 55.931 55.803 -0.006 0.000 0.942 91 Q CB 0.644 29.383 28.738 0.003 0.000 1.083 91 Q HN 0.283 nan 8.270 nan 0.000 0.510 92 K N 1.055 121.438 120.400 -0.029 0.000 3.096 92 K HA -0.130 4.337 4.320 0.245 0.000 0.266 92 K C -0.462 176.064 176.600 -0.123 0.000 1.043 92 K CA 0.659 56.911 56.287 -0.058 0.000 0.758 92 K CB -1.127 31.343 32.500 -0.051 0.000 1.260 92 K HN 0.105 nan 8.250 nan 0.000 0.481 93 K N 0.577 120.912 120.400 -0.108 0.000 2.267 93 K HA 0.390 4.857 4.320 0.245 0.000 0.246 93 K C 0.259 176.783 176.600 -0.128 0.000 0.954 93 K CA -0.719 55.469 56.287 -0.164 0.000 0.824 93 K CB 0.961 33.430 32.500 -0.051 0.000 1.167 93 K HN 0.210 nan 8.250 nan 0.000 0.431 94 H N -0.598 118.488 119.070 0.028 0.000 2.671 94 H HA 0.327 5.030 4.556 0.245 0.000 0.372 94 H C -0.092 175.245 175.328 0.016 0.000 1.227 94 H CA -0.499 55.562 56.048 0.022 0.000 1.426 94 H CB 0.828 30.604 29.762 0.023 0.000 1.480 94 H HN 0.052 nan 8.280 nan 0.000 0.611 95 V N 1.891 121.897 119.914 0.154 0.000 2.925 95 V HA 0.350 4.617 4.120 0.245 0.000 0.311 95 V C -0.818 175.293 176.094 0.029 0.000 1.104 95 V CA -0.769 61.571 62.300 0.067 0.000 0.954 95 V CB 2.261 34.110 31.823 0.043 0.000 1.022 95 V HN 0.429 nan 8.190 nan 0.000 0.427 96 V N 2.566 122.478 119.914 -0.004 0.000 2.760 96 V HA 0.867 5.134 4.120 0.245 0.000 0.309 96 V C -0.143 175.905 176.094 -0.075 0.000 1.077 96 V CA -0.203 62.077 62.300 -0.033 0.000 0.910 96 V CB 2.386 34.195 31.823 -0.024 0.000 1.008 96 V HN 1.123 nan 8.190 nan 0.000 0.424 97 T N -0.682 113.804 114.554 -0.113 0.000 2.841 97 T HA 0.508 5.005 4.350 0.245 0.000 0.296 97 T C 0.182 174.814 174.700 -0.112 0.000 1.166 97 T CA 0.170 62.166 62.100 -0.172 0.000 1.007 97 T CB 2.100 70.699 68.868 -0.449 0.000 1.253 97 T HN 0.775 nan 8.240 nan 0.000 0.511 98 T N -1.158 113.349 114.554 -0.078 0.000 3.215 98 T HA 0.438 4.935 4.350 0.245 0.000 0.271 98 T C 0.257 174.898 174.700 -0.099 0.000 1.012 98 T CA -0.466 61.584 62.100 -0.083 0.000 0.899 98 T CB -0.281 68.544 68.868 -0.071 0.000 1.089 98 T HN 0.516 nan 8.240 nan 0.000 0.552 99 S N 0.536 116.198 115.700 -0.064 0.000 2.681 99 S HA 0.635 5.251 4.470 0.245 0.000 0.299 99 S C -0.781 173.771 174.600 -0.079 0.000 1.113 99 S CA -0.741 57.450 58.200 -0.016 0.000 1.013 99 S CB 0.541 63.926 63.200 0.308 0.000 1.076 99 S HN 0.350 nan 8.310 nan 0.000 0.534 100 Y N 0.789 121.087 120.300 -0.004 0.000 2.578 100 Y HA 0.117 4.815 4.550 0.246 0.000 0.339 100 Y C 0.533 176.437 175.900 0.006 0.000 1.231 100 Y CA -0.092 58.005 58.100 -0.005 0.000 1.461 100 Y CB 0.208 38.630 38.460 -0.064 0.000 1.323 100 Y HN 0.219 nan 8.280 nan 0.000 0.590 101 V N 4.464 124.492 119.914 0.189 0.000 2.387 101 V HA 0.120 4.387 4.120 0.245 0.000 0.260 101 V C 0.130 176.279 176.094 0.093 0.000 1.054 101 V CA -0.452 61.911 62.300 0.105 0.000 0.967 101 V CB -0.345 31.512 31.823 0.057 0.000 1.036 101 V HN 0.851 nan 8.190 nan 0.000 0.481 102 S N 5.806 121.558 115.700 0.087 0.000 2.669 102 S HA 0.468 5.085 4.470 0.245 0.000 0.270 102 S C -1.746 172.878 174.600 0.039 0.000 1.225 102 S CA -1.354 56.876 58.200 0.051 0.000 0.991 102 S CB 1.455 64.692 63.200 0.062 0.000 0.987 102 S HN 0.417 nan 8.310 nan 0.000 0.552 103 P HA -0.073 nan 4.420 nan 0.000 0.216 103 P C 1.628 178.945 177.300 0.028 0.000 1.153 103 P CA 2.005 65.114 63.100 0.015 0.000 0.858 103 P CB -0.269 31.435 31.700 0.006 0.000 0.789 104 A N -1.047 121.797 122.820 0.041 0.000 1.908 104 A HA -0.233 4.233 4.320 0.245 0.000 0.218 104 A C 2.177 179.796 177.584 0.059 0.000 1.181 104 A CA 2.128 54.195 52.037 0.050 0.000 0.627 104 A CB -1.438 17.599 19.000 0.061 0.000 0.818 104 A HN 0.134 nan 8.150 nan 0.000 0.445 105 M N -2.354 117.289 119.600 0.073 0.000 2.156 105 M HA -0.067 4.560 4.480 0.245 0.000 0.264 105 M C 2.316 178.645 176.300 0.050 0.000 1.067 105 M CA 1.573 56.918 55.300 0.076 0.000 1.131 105 M CB -0.275 32.383 32.600 0.096 0.000 1.368 105 M HN 0.414 nan 8.290 nan 0.000 0.416 106 M N 0.883 120.505 119.600 0.037 0.000 2.279 106 M HA -0.138 4.488 4.480 0.245 0.000 0.264 106 M C 1.616 177.928 176.300 0.019 0.000 1.062 106 M CA 1.754 57.067 55.300 0.022 0.000 1.099 106 M CB -0.414 32.192 32.600 0.010 0.000 1.394 106 M HN 0.175 nan 8.290 nan 0.000 0.426 107 E N -0.605 119.609 120.200 0.024 0.000 2.204 107 E HA -0.158 4.339 4.350 0.245 0.000 0.195 107 E C 1.469 178.083 176.600 0.023 0.000 0.990 107 E CA 1.015 57.428 56.400 0.021 0.000 0.821 107 E CB -0.273 29.441 29.700 0.023 0.000 0.750 107 E HN 0.505 nan 8.360 nan 0.000 0.477 108 L N 0.385 121.626 121.223 0.030 0.000 2.592 108 L HA 0.023 4.510 4.340 0.245 0.000 0.227 108 L C 1.718 178.604 176.870 0.027 0.000 1.127 108 L CA -0.105 54.753 54.840 0.031 0.000 0.884 108 L CB -0.045 42.039 42.059 0.041 0.000 1.065 108 L HN 0.027 nan 8.230 nan 0.000 0.457 109 D N 0.762 121.175 120.400 0.022 0.000 2.106 109 D HA -0.296 4.491 4.640 0.245 0.000 0.191 109 D C 2.167 178.477 176.300 0.017 0.000 0.997 109 D CA 1.607 55.617 54.000 0.018 0.000 0.834 109 D CB 0.262 41.068 40.800 0.010 0.000 0.956 109 D HN 0.137 nan 8.370 nan 0.000 0.448 110 Q N -0.105 119.703 119.800 0.014 0.000 2.079 110 Q HA 0.044 4.531 4.340 0.245 0.000 0.200 110 Q C 1.914 177.924 176.000 0.016 0.000 0.974 110 Q CA 1.929 57.739 55.803 0.013 0.000 0.840 110 Q CB -0.724 28.020 28.738 0.009 0.000 0.898 110 Q HN 0.333 nan 8.270 nan 0.000 0.430 111 A N 0.047 122.878 122.820 0.018 0.000 1.972 111 A HA -0.029 4.438 4.320 0.245 0.000 0.219 111 A C 2.226 179.824 177.584 0.023 0.000 1.169 111 A CA 1.746 53.795 52.037 0.019 0.000 0.635 111 A CB -0.974 18.039 19.000 0.021 0.000 0.810 111 A HN 0.480 nan 8.150 nan 0.000 0.446 112 A N -0.096 122.741 122.820 0.027 0.000 1.873 112 A HA -0.117 4.350 4.320 0.245 0.000 0.215 112 A C 2.102 179.707 177.584 0.035 0.000 1.186 112 A CA 1.706 53.764 52.037 0.035 0.000 0.616 112 A CB -0.396 18.628 19.000 0.040 0.000 0.823 112 A HN 0.520 nan 8.150 nan 0.000 0.442 113 K N -0.225 120.192 120.400 0.028 0.000 2.057 113 K HA -0.142 4.325 4.320 0.245 0.000 0.207 113 K C 1.422 178.036 176.600 0.023 0.000 1.049 113 K CA 1.478 57.781 56.287 0.026 0.000 0.931 113 K CB -0.227 32.283 32.500 0.017 0.000 0.714 113 K HN 0.384 nan 8.250 nan 0.000 0.440 114 D N 0.575 120.987 120.400 0.019 0.000 2.178 114 D HA -0.114 4.673 4.640 0.245 0.000 0.201 114 D C 1.565 177.875 176.300 0.016 0.000 0.980 114 D CA 1.068 55.077 54.000 0.015 0.000 0.842 114 D CB -0.061 40.746 40.800 0.012 0.000 0.948 114 D HN 0.220 nan 8.370 nan 0.000 0.472 115 A N -0.147 122.684 122.820 0.018 0.000 2.208 115 A HA 0.373 4.840 4.320 0.245 0.000 0.209 115 A C 1.756 179.350 177.584 0.017 0.000 1.161 115 A CA 1.002 53.047 52.037 0.013 0.000 0.782 115 A CB -0.287 18.720 19.000 0.012 0.000 0.816 115 A HN 0.233 nan 8.150 nan 0.000 0.477 116 G N -0.109 108.710 108.800 0.033 0.000 2.176 116 G HA2 -0.246 3.861 3.960 0.245 0.000 0.252 116 G HA3 -0.246 3.861 3.960 0.245 0.000 0.252 116 G C 0.165 175.125 174.900 0.101 0.000 1.024 116 G CA 0.535 45.666 45.100 0.052 0.000 0.755 116 G HN 1.387 nan 8.290 nan 0.000 0.507 117 I N -2.805 117.830 120.570 0.109 0.000 2.750 117 I HA 0.854 5.171 4.170 0.245 0.000 0.308 117 I C 0.008 176.265 176.117 0.234 0.000 1.016 117 I CA -1.046 60.392 61.300 0.231 0.000 1.098 117 I CB 2.223 40.294 38.000 0.117 0.000 1.279 117 I HN -0.056 nan 8.210 nan 0.000 0.454 118 T N 4.019 118.777 114.554 0.341 0.000 2.795 118 T HA 0.489 4.986 4.350 0.245 0.000 0.282 118 T C -0.322 174.429 174.700 0.086 0.000 0.980 118 T CA -0.367 61.778 62.100 0.074 0.000 1.012 118 T CB 1.543 70.326 68.868 -0.142 0.000 0.936 118 T HN 0.426 nan 8.240 nan 0.000 0.457 119 V N 4.805 124.746 119.914 0.045 0.000 2.289 119 V HA 0.351 4.618 4.120 0.245 0.000 0.272 119 V C -0.232 175.864 176.094 0.003 0.000 1.026 119 V CA -0.793 61.526 62.300 0.032 0.000 0.807 119 V CB 0.865 32.708 31.823 0.032 0.000 1.044 119 V HN 0.811 nan 8.190 nan 0.000 0.443 120 M N 5.359 124.955 119.600 -0.007 0.000 2.108 120 M HA 0.487 5.114 4.480 0.245 0.000 0.354 120 M C -0.241 176.040 176.300 -0.031 0.000 1.229 120 M CA 0.430 55.721 55.300 -0.015 0.000 1.081 120 M CB 0.149 32.743 32.600 -0.010 0.000 1.606 120 M HN 0.651 nan 8.290 nan 0.000 0.467 121 N N 1.628 120.311 118.700 -0.028 0.000 3.002 121 N HA 0.466 5.352 4.740 0.245 0.000 0.331 121 N C -1.192 174.302 175.510 -0.026 0.000 1.384 121 N CA -0.896 52.127 53.050 -0.046 0.000 0.780 121 N CB 0.621 39.084 38.487 -0.040 0.000 1.492 121 N HN 0.678 nan 8.380 nan 0.000 0.608 122 E N -0.478 119.691 120.200 -0.051 0.000 2.294 122 E HA -0.232 4.265 4.350 0.245 0.000 0.228 122 E C -0.790 175.813 176.600 0.005 0.000 1.253 122 E CA 0.204 56.577 56.400 -0.046 0.000 0.716 122 E CB -0.996 28.745 29.700 0.069 0.000 1.184 122 E HN 0.317 nan 8.360 nan 0.000 0.374 123 I N -0.427 120.120 120.570 -0.037 0.000 2.997 123 I HA 0.341 4.658 4.170 0.245 0.000 0.329 123 I C 0.585 176.662 176.117 -0.068 0.000 1.367 123 I CA -0.076 61.210 61.300 -0.023 0.000 0.902 123 I CB 0.385 38.379 38.000 -0.009 0.000 2.104 123 I HN 0.171 nan 8.210 nan 0.000 0.581 124 G N 1.077 109.814 108.800 -0.104 0.000 3.341 124 G HA2 0.259 4.366 3.960 0.245 0.000 0.177 124 G HA3 0.259 4.366 3.960 0.245 0.000 0.177 124 G C 0.232 175.046 174.900 -0.143 0.000 1.236 124 G CA 0.091 45.111 45.100 -0.134 0.000 0.888 124 G HN 0.263 nan 8.290 nan 0.000 0.644 125 L N -1.026 120.081 121.223 -0.194 0.000 2.185 125 L HA 0.439 4.926 4.340 0.245 0.000 0.198 125 L C -0.193 176.537 176.870 -0.234 0.000 1.079 125 L CA 1.753 56.475 54.840 -0.196 0.000 0.780 125 L CB 0.220 42.142 42.059 -0.230 0.000 0.955 125 L HN 0.422 nan 8.230 nan 0.000 0.462 126 D N 0.664 120.881 120.400 -0.306 0.000 2.365 126 D HA 0.286 5.072 4.640 0.245 0.000 0.235 126 D C -2.785 173.275 176.300 -0.400 0.000 1.368 126 D CA -1.649 52.148 54.000 -0.339 0.000 1.001 126 D CB 1.126 41.737 40.800 -0.313 0.000 1.364 126 D HN 0.140 nan 8.370 nan 0.000 0.577 127 P HA 0.532 nan 4.420 nan 0.000 0.275 127 P C 0.439 177.553 177.300 -0.310 0.000 1.227 127 P CA 0.235 63.030 63.100 -0.508 0.000 0.781 127 P CB 1.915 33.261 31.700 -0.589 0.000 0.906 128 G N 1.518 110.166 108.800 -0.254 0.000 1.876 128 G HA2 -0.150 3.957 3.960 0.245 0.000 0.059 128 G HA3 -0.150 3.957 3.960 0.245 0.000 0.059 128 G C 0.906 175.814 174.900 0.012 0.000 0.755 128 G CA -0.003 45.063 45.100 -0.056 0.000 1.092 128 G HN 0.382 nan 8.290 nan 0.000 0.322 129 I N 2.971 123.546 120.570 0.008 0.000 2.248 129 I HA -0.172 4.145 4.170 0.245 0.000 0.248 129 I C 2.780 179.023 176.117 0.210 0.000 1.107 129 I CA 2.340 63.712 61.300 0.121 0.000 1.373 129 I CB -0.366 37.676 38.000 0.070 0.000 1.055 129 I HN 0.629 nan 8.210 nan 0.000 0.418 130 D N 0.302 120.753 120.400 0.084 0.000 2.123 130 D HA -0.277 4.509 4.640 0.245 0.000 0.196 130 D C 1.897 178.390 176.300 0.322 0.000 0.992 130 D CA 1.788 55.919 54.000 0.220 0.000 0.833 130 D CB -0.785 39.997 40.800 -0.031 0.000 0.954 130 D HN 0.414 nan 8.370 nan 0.000 0.455 131 H N 0.911 120.125 119.070 0.240 0.000 2.321 131 H HA 0.019 4.721 4.556 0.244 0.000 0.300 131 H C 2.589 177.930 175.328 0.021 0.000 1.087 131 H CA 0.864 57.033 56.048 0.201 0.000 1.319 131 H CB -0.493 29.401 29.762 0.220 0.000 1.379 131 H HN 0.220 nan 8.280 nan 0.000 0.501 132 L N -0.418 120.908 121.223 0.171 0.000 1.990 132 L HA -0.256 4.231 4.340 0.245 0.000 0.213 132 L C 2.319 179.052 176.870 -0.228 0.000 1.072 132 L CA 1.661 56.483 54.840 -0.030 0.000 0.755 132 L CB -0.689 41.361 42.059 -0.015 0.000 0.889 132 L HN 0.220 nan 8.230 nan 0.000 0.432 133 Y N -0.734 119.563 120.300 -0.005 0.000 2.519 133 Y HA 0.031 4.727 4.550 0.243 0.000 0.287 133 Y C 2.446 178.176 175.900 -0.284 0.000 1.128 133 Y CA 0.583 58.634 58.100 -0.081 0.000 1.282 133 Y CB -0.356 38.139 38.460 0.057 0.000 1.027 133 Y HN 0.099 nan 8.280 nan 0.000 0.551 134 A N 0.277 122.905 122.820 -0.319 0.000 1.872 134 A HA -0.116 4.350 4.320 0.245 0.000 0.214 134 A C 2.138 179.489 177.584 -0.387 0.000 1.187 134 A CA 1.480 53.307 52.037 -0.349 0.000 0.614 134 A CB -0.858 17.939 19.000 -0.339 0.000 0.826 134 A HN 0.417 nan 8.150 nan 0.000 0.442 135 I N -0.386 119.897 120.570 -0.478 0.000 2.315 135 I HA -0.253 4.064 4.170 0.245 0.000 0.248 135 I C 2.518 178.457 176.117 -0.298 0.000 1.117 135 I CA 1.731 62.782 61.300 -0.414 0.000 1.404 135 I CB -0.260 37.561 38.000 -0.298 0.000 1.071 135 I HN 0.406 nan 8.210 nan 0.000 0.419 136 K N 0.796 121.029 120.400 -0.278 0.000 2.020 136 K HA -0.214 4.253 4.320 0.245 0.000 0.212 136 K C 2.069 178.518 176.600 -0.251 0.000 1.050 136 K CA 2.234 58.369 56.287 -0.253 0.000 0.929 136 K CB -0.140 32.176 32.500 -0.306 0.000 0.714 136 K HN 0.199 nan 8.250 nan 0.000 0.443 137 T N 1.401 115.775 114.554 -0.301 0.000 2.777 137 T HA -0.054 4.442 4.350 0.245 0.000 0.266 137 T C 1.856 176.256 174.700 -0.500 0.000 1.040 137 T CA 1.388 63.207 62.100 -0.468 0.000 1.141 137 T CB -0.123 68.196 68.868 -0.915 0.000 0.868 137 T HN 0.198 nan 8.240 nan 0.000 0.444 138 I N 1.030 121.327 120.570 -0.454 0.000 2.226 138 I HA -0.166 4.151 4.170 0.245 0.000 0.245 138 I C 2.599 178.417 176.117 -0.498 0.000 1.100 138 I CA 1.419 62.433 61.300 -0.477 0.000 1.374 138 I CB -0.362 37.395 38.000 -0.405 0.000 1.057 138 I HN 0.336 nan 8.210 nan 0.000 0.413 139 E N 0.402 120.420 120.200 -0.303 0.000 2.152 139 E HA -0.200 4.296 4.350 0.245 0.000 0.192 139 E C 2.008 178.534 176.600 -0.124 0.000 0.983 139 E CA 0.814 57.117 56.400 -0.162 0.000 0.818 139 E CB -0.018 29.615 29.700 -0.112 0.000 0.758 139 E HN 0.529 nan 8.360 nan 0.000 0.467 140 E N 0.414 120.513 120.200 -0.169 0.000 2.072 140 E HA -0.141 4.355 4.350 0.245 0.000 0.191 140 E C 2.199 178.737 176.600 -0.104 0.000 0.985 140 E CA 0.911 57.236 56.400 -0.125 0.000 0.801 140 E CB 0.164 29.777 29.700 -0.144 0.000 0.750 140 E HN 0.032 nan 8.360 nan 0.000 0.452 141 V N 0.720 120.536 119.914 -0.163 0.000 2.295 141 V HA -0.273 3.994 4.120 0.245 0.000 0.246 141 V C 1.900 178.008 176.094 0.023 0.000 1.049 141 V CA 1.983 64.221 62.300 -0.103 0.000 1.024 141 V CB -0.630 31.093 31.823 -0.167 0.000 0.648 141 V HN 0.370 nan 8.190 nan 0.000 0.447 142 H N -0.164 118.871 119.070 -0.057 0.000 2.387 142 H HA -0.102 4.600 4.556 0.244 0.000 0.299 142 H C 2.285 177.591 175.328 -0.036 0.000 1.090 142 H CA 1.021 57.046 56.048 -0.039 0.000 1.332 142 H CB -0.029 29.709 29.762 -0.041 0.000 1.386 142 H HN 0.476 nan 8.280 nan 0.000 0.516 143 A N 0.807 123.678 122.820 0.085 0.000 2.067 143 A HA 0.021 4.487 4.320 0.245 0.000 0.219 143 A C 2.212 179.806 177.584 0.016 0.000 1.158 143 A CA 1.179 53.233 52.037 0.030 0.000 0.661 143 A CB -0.311 18.690 19.000 0.001 0.000 0.801 143 A HN 0.444 nan 8.150 nan 0.000 0.452 144 A N -1.839 120.992 122.820 0.018 0.000 2.345 144 A HA 0.456 4.923 4.320 0.245 0.000 0.225 144 A C 1.596 179.191 177.584 0.019 0.000 1.243 144 A CA 0.947 52.990 52.037 0.010 0.000 0.875 144 A CB -0.816 18.184 19.000 -0.001 0.000 0.929 144 A HN 1.768 nan 8.150 nan 0.000 0.502 145 G N -1.284 107.535 108.800 0.031 0.000 2.143 145 G HA2 -0.068 4.039 3.960 0.245 0.000 0.248 145 G HA3 -0.068 4.039 3.960 0.245 0.000 0.248 145 G C 0.686 175.612 174.900 0.043 0.000 0.991 145 G CA 0.370 45.485 45.100 0.026 0.000 0.689 145 G HN 1.348 nan 8.290 nan 0.000 0.522 146 G N -0.814 108.028 108.800 0.070 0.000 2.528 146 G HA2 0.582 4.688 3.960 0.245 0.000 0.289 146 G HA3 0.582 4.688 3.960 0.245 0.000 0.289 146 G C -0.258 174.730 174.900 0.148 0.000 1.192 146 G CA -0.496 44.653 45.100 0.082 0.000 0.921 146 G HN 0.232 nan 8.290 nan 0.000 0.512 147 K N 0.632 121.107 120.400 0.125 0.000 2.345 147 K HA 0.320 4.787 4.320 0.245 0.000 0.255 147 K C -0.742 175.952 176.600 0.157 0.000 0.934 147 K CA -0.817 55.563 56.287 0.155 0.000 0.801 147 K CB 2.453 35.011 32.500 0.097 0.000 1.137 147 K HN 0.198 nan 8.250 nan 0.000 0.424 148 I N 4.467 125.158 120.570 0.201 0.000 2.269 148 I HA 0.087 4.404 4.170 0.245 0.000 0.293 148 I C 1.336 177.567 176.117 0.190 0.000 1.106 148 I CA -0.102 61.317 61.300 0.198 0.000 1.248 148 I CB 0.425 38.547 38.000 0.203 0.000 1.444 148 I HN 0.343 nan 8.210 nan 0.000 0.497 149 K N 3.275 123.776 120.400 0.169 0.000 2.243 149 K HA 0.095 4.561 4.320 0.245 0.000 0.201 149 K C 0.317 177.013 176.600 0.160 0.000 1.051 149 K CA 0.690 57.061 56.287 0.141 0.000 0.970 149 K CB 0.338 32.907 32.500 0.115 0.000 0.755 149 K HN 0.437 nan 8.250 nan 0.000 0.465 150 T N 0.775 115.447 114.554 0.197 0.000 2.991 150 T HA 0.362 4.859 4.350 0.245 0.000 0.303 150 T C -1.687 173.161 174.700 0.247 0.000 1.015 150 T CA -0.599 61.619 62.100 0.196 0.000 1.007 150 T CB 1.170 70.123 68.868 0.141 0.000 1.034 150 T HN -0.006 nan 8.240 nan 0.000 0.446 151 F N 4.664 124.668 119.950 0.090 0.000 2.477 151 F HA 0.768 5.443 4.527 0.247 0.000 0.335 151 F C -1.787 173.991 175.800 -0.036 0.000 1.130 151 F CA -1.139 56.869 58.000 0.013 0.000 0.948 151 F CB 0.729 39.797 39.000 0.114 0.000 1.154 151 F HN 0.390 nan 8.300 nan 0.000 0.439 152 L N 5.022 125.644 121.223 -1.002 0.000 2.386 152 L HA 0.591 5.078 4.340 0.245 0.000 0.271 152 L C -0.647 175.581 176.870 -1.070 0.000 0.993 152 L CA -0.896 53.480 54.840 -0.773 0.000 0.819 152 L CB 2.148 44.099 42.059 -0.180 0.000 1.294 152 L HN 0.600 nan 8.230 nan 0.000 0.414 153 S N 1.899 117.028 115.700 -0.951 0.000 2.779 153 S HA 0.631 5.247 4.470 0.245 0.000 0.293 153 S C -1.583 172.504 174.600 -0.856 0.000 1.150 153 S CA -0.304 57.455 58.200 -0.735 0.000 1.057 153 S CB 0.455 63.412 63.200 -0.405 0.000 1.021 153 S HN 0.382 nan 8.310 nan 0.000 0.485 154 Y N 2.140 122.086 120.300 -0.590 0.000 2.376 154 Y HA 0.686 5.354 4.550 0.196 0.000 0.340 154 Y C 0.202 175.753 175.900 -0.582 0.000 0.965 154 Y CA -0.745 56.978 58.100 -0.628 0.000 1.078 154 Y CB 1.799 39.751 38.460 -0.847 0.000 1.193 154 Y HN 0.701 nan 8.280 nan 0.000 0.452 155 C N 2.182 121.232 119.300 -0.417 0.000 2.783 155 C HA 0.959 5.565 4.460 0.245 0.000 0.312 155 C C -0.290 174.448 174.990 -0.421 0.000 1.182 155 C CA -0.248 58.517 59.018 -0.421 0.000 1.432 155 C CB 0.659 28.175 27.740 -0.374 0.000 1.933 155 C HN 1.045 nan 8.230 nan 0.000 0.473 156 G N 2.350 110.885 108.800 -0.443 0.000 2.719 156 G HA2 0.626 4.733 3.960 0.245 0.000 0.298 156 G HA3 0.626 4.733 3.960 0.245 0.000 0.298 156 G C -0.595 174.118 174.900 -0.311 0.000 1.433 156 G CA -0.090 44.774 45.100 -0.394 0.000 1.034 156 G HN 1.353 nan 8.290 nan 0.000 0.517 157 G N 0.890 109.589 108.800 -0.168 0.000 2.468 157 G HA2 0.601 4.708 3.960 0.245 0.000 0.320 157 G HA3 0.601 4.708 3.960 0.245 0.000 0.320 157 G C -0.358 174.485 174.900 -0.095 0.000 1.137 157 G CA -0.286 44.753 45.100 -0.102 0.000 0.984 157 G HN 0.585 nan 8.290 nan 0.000 0.462 158 L N 2.748 123.861 121.223 -0.182 0.000 2.277 158 L HA 0.640 5.127 4.340 0.245 0.000 0.254 158 L C -2.215 174.649 176.870 -0.010 0.000 1.044 158 L CA -2.593 52.106 54.840 -0.235 0.000 0.842 158 L CB 3.099 44.856 42.059 -0.503 0.000 1.422 158 L HN 0.244 nan 8.230 nan 0.000 0.422 159 P HA 0.184 nan 4.420 nan 0.000 0.276 159 P C -0.976 176.542 177.300 0.363 0.000 1.244 159 P CA -0.373 62.957 63.100 0.383 0.000 0.801 159 P CB 0.987 32.795 31.700 0.180 0.000 1.006 160 A N 3.479 126.513 122.820 0.356 0.000 2.466 160 A HA 0.197 4.664 4.320 0.245 0.000 0.238 160 A C -1.273 176.512 177.584 0.335 0.000 1.074 160 A CA -0.787 51.486 52.037 0.394 0.000 0.774 160 A CB -1.319 17.971 19.000 0.483 0.000 1.015 160 A HN 0.391 nan 8.150 nan 0.000 0.498 161 P HA -0.236 nan 4.420 nan 0.000 0.216 161 P C 1.263 178.582 177.300 0.032 0.000 1.154 161 P CA 1.785 64.916 63.100 0.051 0.000 0.865 161 P CB 0.079 31.807 31.700 0.048 0.000 0.789 162 E N -0.707 119.546 120.200 0.088 0.000 2.418 162 E HA -0.045 4.452 4.350 0.245 0.000 0.197 162 E C 0.832 177.471 176.600 0.065 0.000 1.026 162 E CA 1.121 57.550 56.400 0.049 0.000 0.862 162 E CB -0.828 28.896 29.700 0.041 0.000 0.799 162 E HN 0.180 nan 8.360 nan 0.000 0.518 163 S N 0.578 116.348 115.700 0.117 0.000 2.578 163 S HA 0.044 4.661 4.470 0.245 0.000 0.231 163 S C 1.150 175.788 174.600 0.063 0.000 0.994 163 S CA 0.204 58.480 58.200 0.127 0.000 0.956 163 S CB 0.460 63.817 63.200 0.261 0.000 0.870 163 S HN 0.386 nan 8.310 nan 0.000 0.494 164 S N 0.667 116.393 115.700 0.043 0.000 2.660 164 S HA 0.119 4.735 4.470 0.245 0.000 0.227 164 S C 0.071 174.635 174.600 -0.061 0.000 0.948 164 S CA -0.342 57.865 58.200 0.012 0.000 0.948 164 S CB -0.254 62.979 63.200 0.055 0.000 0.779 164 S HN 0.195 nan 8.310 nan 0.000 0.487 165 D N 3.805 124.159 120.400 -0.077 0.000 2.608 165 D HA 0.246 5.033 4.640 0.245 0.000 0.224 165 D C -0.190 175.996 176.300 -0.189 0.000 1.123 165 D CA -0.087 53.845 54.000 -0.113 0.000 1.030 165 D CB -0.670 40.081 40.800 -0.081 0.000 1.093 165 D HN 0.675 nan 8.370 nan 0.000 0.497 166 N N 0.090 118.630 118.700 -0.267 0.000 2.610 166 N HA 0.393 5.280 4.740 0.245 0.000 0.264 166 N C -2.480 172.724 175.510 -0.510 0.000 1.348 166 N CA -1.569 51.170 53.050 -0.519 0.000 0.819 166 N CB 1.004 39.182 38.487 -0.516 0.000 1.521 166 N HN -0.256 nan 8.380 nan 0.000 0.497 167 P HA -0.071 nan 4.420 nan 0.000 0.218 167 P C 0.711 177.828 177.300 -0.306 0.000 1.146 167 P CA 1.222 64.077 63.100 -0.408 0.000 0.820 167 P CB 0.276 31.759 31.700 -0.360 0.000 0.778 168 L N -3.417 117.580 121.223 -0.378 0.000 2.616 168 L HA 0.277 4.764 4.340 0.245 0.000 0.229 168 L C 1.341 178.266 176.870 0.091 0.000 1.110 168 L CA 0.431 55.110 54.840 -0.268 0.000 0.884 168 L CB -0.567 41.293 42.059 -0.333 0.000 1.115 168 L HN 0.062 nan 8.230 nan 0.000 0.481 169 G N 0.318 109.131 108.800 0.023 0.000 2.258 169 G HA2 -0.353 3.754 3.960 0.245 0.000 0.274 169 G HA3 -0.353 3.754 3.960 0.245 0.000 0.274 169 G C -0.259 174.759 174.900 0.198 0.000 1.021 169 G CA 0.441 45.630 45.100 0.148 0.000 0.798 169 G HN 0.363 nan 8.290 nan 0.000 0.507 170 Y N -0.669 119.568 120.300 -0.105 0.000 2.504 170 Y HA 0.612 5.313 4.550 0.252 0.000 0.344 170 Y C -0.354 175.291 175.900 -0.424 0.000 1.023 170 Y CA -1.113 56.849 58.100 -0.231 0.000 1.020 170 Y CB 1.573 39.931 38.460 -0.170 0.000 1.282 170 Y HN 0.114 nan 8.280 nan 0.000 0.454 171 K N 4.871 124.633 120.400 -1.063 0.000 2.502 171 K HA 0.421 4.888 4.320 0.245 0.000 0.257 171 K C -1.752 174.261 176.600 -0.978 0.000 0.938 171 K CA -0.853 54.790 56.287 -1.074 0.000 0.819 171 K CB 2.207 33.767 32.500 -1.566 0.000 1.333 171 K HN 0.451 nan 8.250 nan 0.000 0.434 172 F N 1.425 121.206 119.950 -0.281 0.000 2.504 172 F HA 0.015 4.688 4.527 0.242 0.000 0.369 172 F C 1.518 177.173 175.800 -0.241 0.000 1.082 172 F CA 0.223 58.084 58.000 -0.232 0.000 1.216 172 F CB 0.928 39.869 39.000 -0.099 0.000 1.108 172 F HN 0.625 nan 8.300 nan 0.000 0.554 173 S N 2.683 118.215 115.700 -0.280 0.000 2.632 173 S HA 0.179 4.795 4.470 0.245 0.000 0.237 173 S C -0.604 173.604 174.600 -0.653 0.000 1.037 173 S CA -0.514 57.458 58.200 -0.380 0.000 1.009 173 S CB 0.195 63.366 63.200 -0.048 0.000 0.974 173 S HN 0.747 nan 8.310 nan 0.000 0.544 174 W N -0.306 120.480 121.300 -0.857 0.000 3.066 174 W HA 0.632 5.432 4.660 0.233 0.000 0.330 174 W C -0.630 175.854 176.519 -0.058 0.000 1.253 174 W CA -0.983 56.126 57.345 -0.394 0.000 1.187 174 W CB 0.606 30.021 29.460 -0.075 0.000 1.434 174 W HN -0.018 nan 8.180 nan 0.000 0.572 175 S N 2.228 118.134 115.700 0.343 0.000 4.531 175 S HA -0.152 4.465 4.470 0.245 0.000 0.544 175 S C 1.200 175.624 174.600 -0.294 0.000 0.972 175 S CA 1.331 59.618 58.200 0.144 0.000 1.138 175 S CB 0.158 63.536 63.200 0.297 0.000 1.052 175 S HN 0.491 nan 8.310 nan 0.000 0.472 176 S N 5.215 120.729 115.700 -0.310 0.000 2.353 176 S HA -0.244 4.373 4.470 0.245 0.000 0.222 176 S C 1.869 176.268 174.600 -0.336 0.000 1.035 176 S CA 1.717 59.502 58.200 -0.691 0.000 1.025 176 S CB -0.348 62.264 63.200 -0.981 0.000 0.902 176 S HN 0.990 nan 8.310 nan 0.000 0.440 177 R N 1.635 122.017 120.500 -0.197 0.000 2.148 177 R HA 0.109 4.596 4.340 0.245 0.000 0.223 177 R C 2.208 178.481 176.300 -0.045 0.000 1.088 177 R CA 1.436 57.481 56.100 -0.092 0.000 0.985 177 R CB -1.091 29.169 30.300 -0.067 0.000 0.880 177 R HN 0.317 nan 8.270 nan 0.000 0.451 178 G N 0.808 109.582 108.800 -0.042 0.000 2.422 178 G HA2 -0.188 3.919 3.960 0.245 0.000 0.218 178 G HA3 -0.188 3.919 3.960 0.245 0.000 0.218 178 G C 1.405 176.358 174.900 0.088 0.000 1.146 178 G CA 0.858 46.041 45.100 0.138 0.000 0.769 178 G HN 0.193 nan 8.290 nan 0.000 0.547 179 V N 0.923 120.656 119.914 -0.302 0.000 2.295 179 V HA -0.123 4.144 4.120 0.245 0.000 0.246 179 V C 2.909 179.036 176.094 0.055 0.000 1.049 179 V CA 1.453 63.628 62.300 -0.208 0.000 1.024 179 V CB -0.375 31.318 31.823 -0.217 0.000 0.648 179 V HN 0.355 nan 8.190 nan 0.000 0.447 180 L N -0.867 120.386 121.223 0.049 0.000 2.056 180 L HA -0.163 4.324 4.340 0.245 0.000 0.207 180 L C 2.426 179.354 176.870 0.097 0.000 1.078 180 L CA 1.409 56.294 54.840 0.075 0.000 0.749 180 L CB -0.592 41.505 42.059 0.063 0.000 0.901 180 L HN 0.303 nan 8.230 nan 0.000 0.433 181 L N -0.018 121.273 121.223 0.113 0.000 2.042 181 L HA -0.211 4.275 4.340 0.245 0.000 0.210 181 L C 2.854 179.835 176.870 0.186 0.000 1.076 181 L CA 1.266 56.193 54.840 0.145 0.000 0.749 181 L CB -0.738 41.429 42.059 0.180 0.000 0.893 181 L HN 0.252 nan 8.230 nan 0.000 0.432 182 A N -0.198 122.771 122.820 0.247 0.000 2.070 182 A HA -0.108 4.359 4.320 0.245 0.000 0.220 182 A C 2.161 179.866 177.584 0.201 0.000 1.159 182 A CA 1.103 53.296 52.037 0.260 0.000 0.656 182 A CB -0.591 18.633 19.000 0.375 0.000 0.800 182 A HN 0.411 nan 8.150 nan 0.000 0.453 183 L N -0.541 120.776 121.223 0.157 0.000 2.465 183 L HA -0.068 4.419 4.340 0.245 0.000 0.224 183 L C 2.286 179.172 176.870 0.026 0.000 1.145 183 L CA 0.860 55.750 54.840 0.083 0.000 0.834 183 L CB -0.226 41.868 42.059 0.059 0.000 0.944 183 L HN 0.527 nan 8.230 nan 0.000 0.451 184 R N -1.358 119.175 120.500 0.056 0.000 2.437 184 R HA 0.162 4.649 4.340 0.245 0.000 0.257 184 R C -0.012 176.312 176.300 0.040 0.000 0.927 184 R CA -0.223 55.897 56.100 0.034 0.000 1.078 184 R CB -0.491 29.833 30.300 0.039 0.000 1.161 184 R HN 0.283 nan 8.270 nan 0.000 0.529 185 N N 1.964 120.701 118.700 0.062 0.000 2.468 185 N HA 0.167 5.054 4.740 0.245 0.000 0.265 185 N C -0.323 175.211 175.510 0.040 0.000 1.199 185 N CA -0.188 52.892 53.050 0.051 0.000 0.928 185 N CB 1.010 39.531 38.487 0.057 0.000 1.059 185 N HN 0.267 nan 8.380 nan 0.000 0.467 186 A N 1.917 124.751 122.820 0.024 0.000 2.445 186 A HA 0.536 5.003 4.320 0.245 0.000 0.242 186 A C 0.061 177.666 177.584 0.035 0.000 1.075 186 A CA -0.247 51.804 52.037 0.023 0.000 0.777 186 A CB 0.357 19.360 19.000 0.005 0.000 1.013 186 A HN 0.685 nan 8.150 nan 0.000 0.493 187 A N 0.814 123.672 122.820 0.063 0.000 2.384 187 A HA 0.828 5.295 4.320 0.245 0.000 0.312 187 A C -0.138 177.501 177.584 0.091 0.000 1.113 187 A CA -0.032 52.068 52.037 0.105 0.000 0.779 187 A CB 1.551 20.662 19.000 0.185 0.000 1.307 187 A HN 1.800 nan 8.150 nan 0.000 0.436 188 S N 0.039 115.802 115.700 0.105 0.000 2.533 188 S HA 0.854 5.470 4.470 0.245 0.000 0.271 188 S C -1.205 173.435 174.600 0.066 0.000 1.143 188 S CA -0.496 57.676 58.200 -0.048 0.000 0.891 188 S CB 0.652 63.788 63.200 -0.107 0.000 1.105 188 S HN 1.647 nan 8.310 nan 0.000 0.468 189 F N 0.949 120.842 119.950 -0.095 0.000 2.779 189 F HA 0.658 5.325 4.527 0.233 0.000 0.316 189 F C -2.119 173.607 175.800 -0.123 0.000 1.164 189 F CA -1.431 56.534 58.000 -0.057 0.000 0.924 189 F CB 0.546 39.552 39.000 0.010 0.000 1.348 189 F HN 0.461 nan 8.300 nan 0.000 0.467 190 Y N 1.414 121.883 120.300 0.280 0.000 2.326 190 Y HA 0.541 5.240 4.550 0.248 0.000 0.337 190 Y C -0.082 175.991 175.900 0.289 0.000 1.023 190 Y CA -0.310 57.899 58.100 0.181 0.000 1.143 190 Y CB 1.633 40.189 38.460 0.159 0.000 1.183 190 Y HN 0.577 nan 8.280 nan 0.000 0.485 191 K N 3.469 124.070 120.400 0.335 0.000 2.541 191 K HA 0.200 4.667 4.320 0.245 0.000 0.250 191 K C -1.203 175.522 176.600 0.207 0.000 0.950 191 K CA -0.511 55.958 56.287 0.302 0.000 0.805 191 K CB 0.890 33.591 32.500 0.335 0.000 1.166 191 K HN 0.731 nan 8.250 nan 0.000 0.430 192 D N 3.464 123.975 120.400 0.185 0.000 2.723 192 D HA -0.196 4.590 4.640 0.245 0.000 0.236 192 D C 0.661 177.044 176.300 0.138 0.000 1.138 192 D CA 1.788 55.870 54.000 0.138 0.000 0.676 192 D CB -1.123 39.743 40.800 0.109 0.000 1.069 192 D HN 1.121 nan 8.370 nan 0.000 0.430 193 G N -0.193 108.714 108.800 0.179 0.000 2.205 193 G HA2 -0.362 3.745 3.960 0.245 0.000 0.261 193 G HA3 -0.362 3.745 3.960 0.245 0.000 0.261 193 G C 0.242 175.304 174.900 0.269 0.000 0.980 193 G CA 1.081 46.289 45.100 0.179 0.000 0.632 193 G HN 0.741 nan 8.290 nan 0.000 0.533 194 K N -0.194 120.349 120.400 0.237 0.000 2.328 194 K HA 0.779 5.245 4.320 0.245 0.000 0.246 194 K C -0.228 176.351 176.600 -0.034 0.000 0.955 194 K CA -1.117 55.253 56.287 0.139 0.000 0.817 194 K CB 2.876 35.408 32.500 0.054 0.000 1.208 194 K HN 0.095 nan 8.250 nan 0.000 0.432 195 V N 2.104 121.885 119.914 -0.221 0.000 2.585 195 V HA 0.104 4.370 4.120 0.245 0.000 0.296 195 V C -0.223 175.644 176.094 -0.378 0.000 1.035 195 V CA 0.215 62.236 62.300 -0.466 0.000 1.084 195 V CB 0.916 32.484 31.823 -0.425 0.000 0.953 195 V HN 0.856 nan 8.190 nan 0.000 0.483 196 T N 5.269 119.474 114.554 -0.581 0.000 2.824 196 T HA 0.450 4.947 4.350 0.245 0.000 0.282 196 T C -0.413 173.905 174.700 -0.635 0.000 0.993 196 T CA -0.640 61.094 62.100 -0.611 0.000 0.967 196 T CB 1.018 69.377 68.868 -0.848 0.000 0.960 196 T HN 0.745 nan 8.240 nan 0.000 0.441 197 N N 0.715 119.211 118.700 -0.340 0.000 2.370 197 N HA 0.701 5.588 4.740 0.245 0.000 0.303 197 N C -1.358 174.097 175.510 -0.093 0.000 1.103 197 N CA -0.803 52.124 53.050 -0.205 0.000 0.848 197 N CB 2.026 40.432 38.487 -0.135 0.000 1.235 197 N HN 0.253 nan 8.380 nan 0.000 0.496 198 V N 1.276 121.182 119.914 -0.013 0.000 2.443 198 V HA 0.581 4.848 4.120 0.245 0.000 0.293 198 V C -0.101 176.008 176.094 0.026 0.000 1.021 198 V CA -0.951 61.376 62.300 0.045 0.000 0.848 198 V CB 1.226 33.131 31.823 0.138 0.000 0.998 198 V HN 0.854 nan 8.190 nan 0.000 0.424 199 A N 3.541 126.367 122.820 0.010 0.000 2.462 199 A HA 0.546 5.013 4.320 0.245 0.000 0.243 199 A C 1.613 179.201 177.584 0.007 0.000 1.076 199 A CA 0.550 52.589 52.037 0.003 0.000 0.773 199 A CB 0.413 19.411 19.000 -0.003 0.000 1.010 199 A HN 1.196 nan 8.150 nan 0.000 0.493 200 G N 2.016 110.819 108.800 0.006 0.000 2.529 200 G HA2 -0.191 3.916 3.960 0.245 0.000 0.219 200 G HA3 -0.191 3.916 3.960 0.245 0.000 0.219 200 G C -0.634 174.261 174.900 -0.007 0.000 1.177 200 G CA 1.499 46.602 45.100 0.005 0.000 0.773 200 G HN 0.632 nan 8.290 nan 0.000 0.573 201 P HA 0.019 nan 4.420 nan 0.000 0.223 201 P C 0.945 178.229 177.300 -0.025 0.000 1.144 201 P CA 0.986 64.078 63.100 -0.014 0.000 0.783 201 P CB 0.122 31.817 31.700 -0.008 0.000 0.771 202 E N -1.834 118.354 120.200 -0.020 0.000 2.558 202 E HA 0.091 4.587 4.350 0.245 0.000 0.205 202 E C 1.167 177.752 176.600 -0.024 0.000 1.006 202 E CA -0.293 56.094 56.400 -0.021 0.000 0.961 202 E CB -0.201 29.496 29.700 -0.006 0.000 1.044 202 E HN 0.096 nan 8.360 nan 0.000 0.465 203 L N 0.734 121.930 121.223 -0.046 0.000 1.994 203 L HA -0.160 4.327 4.340 0.245 0.000 0.208 203 L C 1.962 178.743 176.870 -0.150 0.000 1.071 203 L CA 1.759 56.556 54.840 -0.072 0.000 0.745 203 L CB -0.140 41.855 42.059 -0.107 0.000 0.892 203 L HN 0.182 nan 8.230 nan 0.000 0.431 204 M N -0.581 118.897 119.600 -0.204 0.000 2.267 204 M HA -0.117 4.510 4.480 0.245 0.000 0.263 204 M C 2.266 178.517 176.300 -0.082 0.000 1.063 204 M CA 1.537 56.710 55.300 -0.212 0.000 1.090 204 M CB -1.727 30.762 32.600 -0.185 0.000 1.392 204 M HN 0.458 nan 8.290 nan 0.000 0.422 205 A N 0.066 122.856 122.820 -0.050 0.000 2.168 205 A HA -0.067 4.400 4.320 0.245 0.000 0.215 205 A C 2.139 179.741 177.584 0.029 0.000 1.152 205 A CA 1.770 53.800 52.037 -0.011 0.000 0.716 205 A CB -0.920 18.072 19.000 -0.013 0.000 0.794 205 A HN 0.608 nan 8.150 nan 0.000 0.465 206 T N -2.722 111.861 114.554 0.048 0.000 3.081 206 T HA 0.473 4.970 4.350 0.245 0.000 0.255 206 T C 0.907 175.679 174.700 0.120 0.000 1.113 206 T CA 0.419 62.575 62.100 0.093 0.000 1.082 206 T CB -0.512 68.432 68.868 0.127 0.000 0.939 206 T HN 0.640 nan 8.240 nan 0.000 0.506 207 A N 2.140 125.042 122.820 0.138 0.000 2.565 207 A HA 0.452 4.919 4.320 0.245 0.000 0.237 207 A C 0.294 177.961 177.584 0.138 0.000 1.053 207 A CA 0.119 52.273 52.037 0.196 0.000 0.755 207 A CB 0.109 19.250 19.000 0.235 0.000 0.980 207 A HN 0.386 nan 8.150 nan 0.000 0.506 208 K N 2.074 122.551 120.400 0.129 0.000 2.508 208 K HA 0.487 4.954 4.320 0.245 0.000 0.260 208 K C -3.131 173.540 176.600 0.119 0.000 0.949 208 K CA -2.048 54.303 56.287 0.107 0.000 0.834 208 K CB 1.563 34.115 32.500 0.086 0.000 1.365 208 K HN 0.284 nan 8.250 nan 0.000 0.437 209 P HA 0.020 nan 4.420 nan 0.000 0.266 209 P C -1.151 176.239 177.300 0.151 0.000 1.195 209 P CA 0.208 63.391 63.100 0.138 0.000 0.768 209 P CB 0.154 31.920 31.700 0.110 0.000 0.838 210 Y N 3.919 124.231 120.300 0.021 0.000 2.349 210 Y HA 0.443 5.148 4.550 0.259 0.000 0.324 210 Y C -1.089 174.839 175.900 0.047 0.000 1.005 210 Y CA -1.263 56.793 58.100 -0.073 0.000 1.240 210 Y CB 0.428 38.703 38.460 -0.309 0.000 1.117 210 Y HN 0.201 nan 8.280 nan 0.000 0.463 211 F N 7.266 126.974 119.950 -0.404 0.000 2.456 211 F HA 0.399 5.070 4.527 0.240 0.000 0.358 211 F C -0.108 175.509 175.800 -0.306 0.000 1.095 211 F CA 0.322 58.180 58.000 -0.237 0.000 1.216 211 F CB 0.527 39.413 39.000 -0.191 0.000 1.125 211 F HN 0.586 nan 8.300 nan 0.000 0.549 212 I N 3.868 123.941 120.570 -0.828 0.000 3.664 212 I HA 0.119 4.435 4.170 0.245 0.000 0.251 212 I C -0.898 174.642 176.117 -0.962 0.000 1.134 212 I CA -0.482 60.385 61.300 -0.721 0.000 1.520 212 I CB 0.409 38.122 38.000 -0.478 0.000 1.638 212 I HN 0.330 nan 8.210 nan 0.000 0.431 213 Y N 0.572 120.546 120.300 -0.544 0.000 2.499 213 Y HA 0.308 5.008 4.550 0.251 0.000 0.347 213 Y C -1.893 173.732 175.900 -0.458 0.000 0.987 213 Y CA -2.069 55.796 58.100 -0.391 0.000 1.044 213 Y CB 1.220 39.667 38.460 -0.022 0.000 1.245 213 Y HN -0.144 nan 8.280 nan 0.000 0.461 214 P HA -0.202 nan 4.420 nan 0.000 0.217 214 P C 1.456 178.753 177.300 -0.004 0.000 1.151 214 P CA 2.175 65.374 63.100 0.164 0.000 0.849 214 P CB 0.124 31.933 31.700 0.181 0.000 0.787 215 G N -2.324 106.386 108.800 -0.149 0.000 2.484 215 G HA2 -0.088 4.019 3.960 0.245 0.000 0.218 215 G HA3 -0.088 4.019 3.960 0.245 0.000 0.218 215 G C 0.310 174.979 174.900 -0.386 0.000 1.130 215 G CA 0.019 44.937 45.100 -0.303 0.000 0.784 215 G HN 0.214 nan 8.290 nan 0.000 0.543 216 F N 0.129 119.946 119.950 -0.221 0.000 2.379 216 F HA 0.553 5.229 4.527 0.249 0.000 0.332 216 F C 0.588 176.104 175.800 -0.473 0.000 1.096 216 F CA -0.857 56.840 58.000 -0.505 0.000 1.105 216 F CB 1.915 40.328 39.000 -0.979 0.000 1.189 216 F HN -0.001 nan 8.300 nan 0.000 0.515 217 A N 4.446 127.117 122.820 -0.247 0.000 3.047 217 A HA 0.518 4.985 4.320 0.245 0.000 0.337 217 A C -0.977 176.629 177.584 0.036 0.000 1.143 217 A CA -0.398 51.587 52.037 -0.086 0.000 0.905 217 A CB -0.712 18.255 19.000 -0.055 0.000 1.088 217 A HN 0.675 nan 8.150 nan 0.000 0.488 218 F N 0.806 120.870 119.950 0.190 0.000 2.377 218 F HA 0.558 5.231 4.527 0.245 0.000 0.328 218 F C 0.635 176.495 175.800 0.099 0.000 1.094 218 F CA -0.722 57.352 58.000 0.123 0.000 1.093 218 F CB 1.919 40.922 39.000 0.004 0.000 1.214 218 F HN 0.326 nan 8.300 nan 0.000 0.518 219 V N -0.237 119.849 119.914 0.286 0.000 2.962 219 V HA 0.994 5.260 4.120 0.245 0.000 0.313 219 V C -0.911 175.219 176.094 0.060 0.000 1.099 219 V CA -0.986 61.426 62.300 0.186 0.000 0.971 219 V CB 1.301 33.250 31.823 0.210 0.000 1.028 219 V HN 0.981 nan 8.190 nan 0.000 0.430 220 A N 2.577 125.403 122.820 0.009 0.000 2.539 220 A HA 1.021 5.487 4.320 0.245 0.000 0.296 220 A C -1.333 176.263 177.584 0.020 0.000 1.073 220 A CA -0.690 51.249 52.037 -0.164 0.000 0.700 220 A CB 1.950 20.628 19.000 -0.536 0.000 1.296 220 A HN 2.003 nan 8.150 nan 0.000 0.405 221 Y N -1.384 118.919 120.300 0.006 0.000 2.588 221 Y HA 0.795 5.370 4.550 0.042 0.000 0.343 221 Y C -3.166 172.717 175.900 -0.029 0.000 1.065 221 Y CA -3.260 54.843 58.100 0.006 0.000 1.038 221 Y CB 0.666 39.143 38.460 0.029 0.000 1.297 221 Y HN 0.406 nan 8.280 nan 0.000 0.467 222 P HA 0.080 nan 4.420 nan 0.000 0.268 222 P C -0.951 176.384 177.300 0.059 0.000 1.205 222 P CA -0.009 63.071 63.100 -0.035 0.000 0.771 222 P CB 0.571 32.285 31.700 0.023 0.000 0.858 223 N N 3.326 121.981 118.700 -0.075 0.000 2.558 223 N HA 0.242 5.129 4.740 0.245 0.000 0.242 223 N C -0.227 175.262 175.510 -0.036 0.000 0.979 223 N CA -0.341 52.685 53.050 -0.040 0.000 0.931 223 N CB -0.002 38.400 38.487 -0.141 0.000 1.122 223 N HN 0.316 nan 8.380 nan 0.000 0.508 224 R N 0.269 120.769 120.500 -0.001 0.000 3.797 224 R HA -0.249 4.238 4.340 0.245 0.000 0.502 224 R C -0.921 175.381 176.300 0.003 0.000 0.241 224 R CA 0.911 56.986 56.100 -0.041 0.000 1.568 224 R CB -0.886 29.308 30.300 -0.176 0.000 1.016 224 R HN 0.623 nan 8.270 nan 0.000 0.558 225 D N -0.110 120.282 120.400 -0.013 0.000 2.339 225 D HA 0.253 5.040 4.640 0.245 0.000 0.241 225 D C 0.042 176.421 176.300 0.130 0.000 1.183 225 D CA 0.211 54.232 54.000 0.036 0.000 0.859 225 D CB 1.123 41.919 40.800 -0.006 0.000 1.067 225 D HN 0.400 nan 8.370 nan 0.000 0.484 226 S N 1.438 117.241 115.700 0.171 0.000 2.503 226 S HA -0.082 4.534 4.470 0.245 0.000 0.217 226 S C 2.022 176.844 174.600 0.370 0.000 0.999 226 S CA 0.619 58.989 58.200 0.282 0.000 0.914 226 S CB 0.081 63.394 63.200 0.189 0.000 0.782 226 S HN 0.757 nan 8.310 nan 0.000 0.520 227 T N 1.357 116.041 114.554 0.216 0.000 2.737 227 T HA -0.064 4.433 4.350 0.245 0.000 0.269 227 T C -0.939 173.922 174.700 0.269 0.000 1.040 227 T CA 1.219 63.472 62.100 0.255 0.000 1.142 227 T CB -1.932 66.893 68.868 -0.072 0.000 0.861 227 T HN 0.265 nan 8.240 nan 0.000 0.456 228 P HA -0.006 nan 4.420 nan 0.000 0.225 228 P C 0.580 177.756 177.300 -0.207 0.000 1.148 228 P CA 0.729 63.781 63.100 -0.081 0.000 0.779 228 P CB -0.364 31.214 31.700 -0.204 0.000 0.780 229 Y N -0.201 120.054 120.300 -0.075 0.000 2.574 229 Y HA -0.090 4.609 4.550 0.248 0.000 0.294 229 Y C 2.337 178.172 175.900 -0.107 0.000 1.142 229 Y CA 1.010 58.964 58.100 -0.243 0.000 1.314 229 Y CB -0.578 37.637 38.460 -0.407 0.000 0.991 229 Y HN -0.064 nan 8.280 nan 0.000 0.555 230 K N 0.420 120.875 120.400 0.093 0.000 2.097 230 K HA -0.216 4.251 4.320 0.245 0.000 0.206 230 K C 1.327 177.934 176.600 0.011 0.000 1.049 230 K CA 1.914 58.218 56.287 0.028 0.000 0.933 230 K CB 0.170 32.632 32.500 -0.063 0.000 0.717 230 K HN 0.215 nan 8.250 nan 0.000 0.442 231 E N -0.441 119.748 120.200 -0.018 0.000 2.127 231 E HA 0.044 4.541 4.350 0.245 0.000 0.191 231 E C 1.858 178.429 176.600 -0.049 0.000 0.964 231 E CA 0.470 56.851 56.400 -0.031 0.000 0.832 231 E CB 0.029 29.702 29.700 -0.044 0.000 0.790 231 E HN 0.136 nan 8.360 nan 0.000 0.465 232 R N -0.416 119.998 120.500 -0.144 0.000 2.091 232 R HA -0.106 4.380 4.340 0.245 0.000 0.238 232 R C 0.917 177.251 176.300 0.057 0.000 1.136 232 R CA 1.158 57.146 56.100 -0.187 0.000 0.959 232 R CB -0.012 29.945 30.300 -0.573 0.000 0.856 232 R HN 0.215 nan 8.270 nan 0.000 0.437 233 Y N 0.436 120.717 120.300 -0.031 0.000 2.457 233 Y HA 0.177 4.874 4.550 0.245 0.000 0.263 233 Y C 0.142 176.028 175.900 -0.024 0.000 1.164 233 Y CA -0.276 57.798 58.100 -0.044 0.000 1.274 233 Y CB -0.045 38.345 38.460 -0.117 0.000 1.097 233 Y HN 0.110 nan 8.280 nan 0.000 0.523 234 Q N 0.650 120.536 119.800 0.143 0.000 2.460 234 Q HA -0.196 4.291 4.340 0.245 0.000 0.311 234 Q C -0.236 175.875 176.000 0.184 0.000 1.396 234 Q CA 0.788 56.661 55.803 0.117 0.000 0.838 234 Q CB -2.009 26.794 28.738 0.109 0.000 1.140 234 Q HN 0.647 nan 8.270 nan 0.000 0.415 235 I N -3.671 116.984 120.570 0.142 0.000 2.954 235 I HA 0.290 4.607 4.170 0.245 0.000 0.312 235 I C -1.829 174.322 176.117 0.058 0.000 1.391 235 I CA -2.230 59.165 61.300 0.157 0.000 0.906 235 I CB 0.731 38.824 38.000 0.156 0.000 2.079 235 I HN -0.132 nan 8.210 nan 0.000 0.618 236 P HA -0.187 nan 4.420 nan 0.000 0.225 236 P C 1.067 178.345 177.300 -0.038 0.000 1.148 236 P CA 1.358 64.435 63.100 -0.038 0.000 0.779 236 P CB 0.208 31.888 31.700 -0.033 0.000 0.780 237 E N 0.306 120.511 120.200 0.008 0.000 2.502 237 E HA 0.054 4.550 4.350 0.245 0.000 0.194 237 E C 0.529 177.151 176.600 0.037 0.000 1.062 237 E CA -0.074 56.339 56.400 0.022 0.000 0.867 237 E CB -0.510 29.217 29.700 0.045 0.000 0.888 237 E HN 0.051 nan 8.360 nan 0.000 0.510 238 A N 1.658 124.498 122.820 0.033 0.000 2.409 238 A HA 0.140 4.606 4.320 0.245 0.000 0.267 238 A C 0.308 177.897 177.584 0.010 0.000 1.127 238 A CA -0.377 51.696 52.037 0.060 0.000 0.795 238 A CB 0.446 19.513 19.000 0.112 0.000 1.061 238 A HN -0.017 nan 8.150 nan 0.000 0.502 239 D N 0.986 121.429 120.400 0.071 0.000 2.240 239 D HA -0.003 4.784 4.640 0.245 0.000 0.206 239 D C -0.185 176.215 176.300 0.167 0.000 0.963 239 D CA 1.135 55.190 54.000 0.092 0.000 0.863 239 D CB 0.183 41.043 40.800 0.101 0.000 0.973 239 D HN 0.568 nan 8.370 nan 0.000 0.501 240 N N 0.584 119.395 118.700 0.186 0.000 2.354 240 N HA 0.404 5.291 4.740 0.245 0.000 0.287 240 N C -0.649 175.024 175.510 0.272 0.000 1.016 240 N CA -0.269 52.929 53.050 0.247 0.000 0.871 240 N CB 2.738 41.342 38.487 0.195 0.000 1.299 240 N HN -0.042 nan 8.380 nan 0.000 0.482 241 I N 1.849 122.632 120.570 0.354 0.000 2.529 241 I HA 0.353 4.670 4.170 0.245 0.000 0.284 241 I C -1.012 175.288 176.117 0.305 0.000 1.088 241 I CA -0.780 60.747 61.300 0.379 0.000 1.062 241 I CB 1.990 40.248 38.000 0.430 0.000 1.218 241 I HN 0.007 nan 8.210 nan 0.000 0.442 242 V N 5.819 125.792 119.914 0.098 0.000 2.733 242 V HA 0.491 4.758 4.120 0.245 0.000 0.306 242 V C -0.400 175.461 176.094 -0.388 0.000 1.084 242 V CA -0.705 61.519 62.300 -0.126 0.000 0.905 242 V CB 2.569 34.215 31.823 -0.296 0.000 1.010 242 V HN 0.640 nan 8.190 nan 0.000 0.424 243 R N 2.244 122.517 120.500 -0.378 0.000 2.343 243 R HA 0.758 5.244 4.340 0.245 0.000 0.320 243 R C 0.131 176.051 176.300 -0.634 0.000 0.956 243 R CA -0.327 55.468 56.100 -0.509 0.000 0.836 243 R CB 2.143 32.231 30.300 -0.353 0.000 1.151 243 R HN 0.946 nan 8.270 nan 0.000 0.450 244 G N 0.650 108.839 108.800 -1.019 0.000 2.818 244 G HA2 0.492 4.598 3.960 0.245 0.000 0.286 244 G HA3 0.492 4.598 3.960 0.245 0.000 0.286 244 G C -1.044 173.509 174.900 -0.577 0.000 1.364 244 G CA -0.327 44.272 45.100 -0.834 0.000 0.938 244 G HN 0.338 nan 8.290 nan 0.000 0.490 245 T N 0.483 114.728 114.554 -0.515 0.000 2.856 245 T HA 0.584 5.080 4.350 0.245 0.000 0.283 245 T C -0.307 174.015 174.700 -0.629 0.000 1.008 245 T CA -0.216 61.537 62.100 -0.578 0.000 0.997 245 T CB 1.278 69.756 68.868 -0.651 0.000 0.992 245 T HN 0.309 nan 8.240 nan 0.000 0.454 246 L N 3.303 124.213 121.223 -0.521 0.000 2.317 246 L HA 0.709 5.196 4.340 0.245 0.000 0.281 246 L C 0.387 177.002 176.870 -0.424 0.000 1.024 246 L CA -0.984 53.554 54.840 -0.504 0.000 0.810 246 L CB 1.069 42.697 42.059 -0.720 0.000 1.240 246 L HN 0.343 nan 8.230 nan 0.000 0.427 247 R N 1.294 121.633 120.500 -0.268 0.000 2.885 247 R HA 0.494 4.981 4.340 0.245 0.000 0.260 247 R C -1.274 175.013 176.300 -0.023 0.000 1.107 247 R CA -0.917 55.013 56.100 -0.284 0.000 0.978 247 R CB 1.735 31.865 30.300 -0.283 0.000 1.227 247 R HN 0.390 nan 8.270 nan 0.000 0.473 248 Y N 1.221 121.573 120.300 0.088 0.000 2.354 248 Y HA 0.126 4.825 4.550 0.247 0.000 0.322 248 Y C 1.035 177.033 175.900 0.163 0.000 1.253 248 Y CA -0.861 57.320 58.100 0.136 0.000 1.272 248 Y CB 1.096 39.610 38.460 0.091 0.000 1.255 248 Y HN 0.388 nan 8.280 nan 0.000 0.500 249 Q N 0.942 120.936 119.800 0.323 0.000 2.304 249 Q HA 0.170 4.657 4.340 0.245 0.000 0.315 249 Q C 0.796 176.929 176.000 0.221 0.000 1.075 249 Q CA 0.844 56.779 55.803 0.220 0.000 0.988 249 Q CB 0.248 29.068 28.738 0.136 0.000 1.146 249 Q HN 0.996 nan 8.270 nan 0.000 0.383 250 G N 2.663 111.589 108.800 0.210 0.000 2.299 250 G HA2 -0.397 3.710 3.960 0.245 0.000 0.237 250 G HA3 -0.397 3.710 3.960 0.245 0.000 0.237 250 G C 0.202 175.247 174.900 0.242 0.000 1.027 250 G CA 0.257 45.477 45.100 0.199 0.000 0.619 250 G HN 0.739 nan 8.290 nan 0.000 0.513 251 F N 3.443 123.467 119.950 0.123 0.000 2.046 251 F HA 0.017 4.678 4.527 0.223 0.000 0.297 251 F C 0.791 176.642 175.800 0.084 0.000 1.123 251 F CA 2.867 60.913 58.000 0.077 0.000 1.199 251 F CB -0.635 38.402 39.000 0.062 0.000 0.972 251 F HN 0.256 nan 8.300 nan 0.000 0.474 252 P HA -0.212 nan 4.420 nan 0.000 0.216 252 P C 1.111 178.390 177.300 -0.036 0.000 1.150 252 P CA 1.843 64.989 63.100 0.076 0.000 0.837 252 P CB -0.165 31.642 31.700 0.177 0.000 0.786 253 Q N -0.857 118.959 119.800 0.026 0.000 2.084 253 Q HA -0.120 4.367 4.340 0.245 0.000 0.202 253 Q C 2.165 178.134 176.000 -0.052 0.000 0.978 253 Q CA 1.380 57.171 55.803 -0.021 0.000 0.844 253 Q CB -1.199 27.553 28.738 0.024 0.000 0.898 253 Q HN 0.250 nan 8.270 nan 0.000 0.426 254 F N 0.317 120.162 119.950 -0.175 0.000 2.069 254 F HA -0.248 4.422 4.527 0.238 0.000 0.298 254 F C 1.643 177.274 175.800 -0.282 0.000 1.113 254 F CA 0.867 58.742 58.000 -0.207 0.000 1.214 254 F CB 0.047 38.909 39.000 -0.230 0.000 0.978 254 F HN 0.045 nan 8.300 nan 0.000 0.474 255 I N 0.733 121.258 120.570 -0.076 0.000 2.264 255 I HA -0.285 4.031 4.170 0.245 0.000 0.248 255 I C 2.262 178.307 176.117 -0.119 0.000 1.111 255 I CA 1.398 62.590 61.300 -0.180 0.000 1.382 255 I CB -1.468 36.286 38.000 -0.409 0.000 1.060 255 I HN 0.163 nan 8.210 nan 0.000 0.418 256 K N 1.399 121.716 120.400 -0.139 0.000 2.074 256 K HA -0.147 4.319 4.320 0.245 0.000 0.209 256 K C 2.000 178.510 176.600 -0.149 0.000 1.048 256 K CA 1.464 57.667 56.287 -0.139 0.000 0.926 256 K CB -0.503 31.905 32.500 -0.154 0.000 0.713 256 K HN 0.136 nan 8.250 nan 0.000 0.444 257 V N 0.612 120.404 119.914 -0.203 0.000 2.295 257 V HA -0.231 4.036 4.120 0.245 0.000 0.246 257 V C 2.188 178.245 176.094 -0.063 0.000 1.049 257 V CA 1.606 63.776 62.300 -0.215 0.000 1.024 257 V CB -0.489 31.150 31.823 -0.306 0.000 0.648 257 V HN 0.207 nan 8.190 nan 0.000 0.447 258 L N -0.342 120.864 121.223 -0.028 0.000 2.079 258 L HA -0.144 4.342 4.340 0.245 0.000 0.210 258 L C 2.373 179.322 176.870 0.132 0.000 1.081 258 L CA 1.603 56.495 54.840 0.088 0.000 0.752 258 L CB -0.998 41.096 42.059 0.059 0.000 0.896 258 L HN 0.148 nan 8.230 nan 0.000 0.433 259 V N -0.576 119.364 119.914 0.042 0.000 2.358 259 V HA -0.251 4.016 4.120 0.245 0.000 0.246 259 V C 2.129 178.240 176.094 0.029 0.000 1.047 259 V CA 1.689 64.009 62.300 0.033 0.000 1.035 259 V CB -0.553 31.261 31.823 -0.015 0.000 0.658 259 V HN 0.387 nan 8.190 nan 0.000 0.452 260 D N 0.535 120.935 120.400 0.000 0.000 2.144 260 D HA -0.109 4.677 4.640 0.245 0.000 0.199 260 D C 1.843 178.163 176.300 0.033 0.000 0.984 260 D CA 1.673 55.671 54.000 -0.004 0.000 0.834 260 D CB -0.202 40.569 40.800 -0.049 0.000 0.955 260 D HN 0.648 nan 8.370 nan 0.000 0.465 261 I N -3.830 116.787 120.570 0.080 0.000 3.684 261 I HA 0.319 4.636 4.170 0.245 0.000 0.304 261 I C 1.213 177.378 176.117 0.080 0.000 1.278 261 I CA 0.523 61.891 61.300 0.112 0.000 1.272 261 I CB 0.084 38.206 38.000 0.204 0.000 1.029 261 I HN 0.019 nan 8.210 nan 0.000 0.458 262 G N 1.138 109.980 108.800 0.070 0.000 2.157 262 G HA2 -0.308 3.799 3.960 0.245 0.000 0.239 262 G HA3 -0.308 3.799 3.960 0.245 0.000 0.239 262 G C 0.377 175.271 174.900 -0.010 0.000 0.982 262 G CA 0.209 45.316 45.100 0.011 0.000 0.650 262 G HN 0.450 nan 8.290 nan 0.000 0.527 263 F N 0.331 120.322 119.950 0.069 0.000 2.546 263 F HA 0.307 4.979 4.527 0.242 0.000 0.298 263 F C 2.172 178.012 175.800 0.067 0.000 1.120 263 F CA 1.070 59.122 58.000 0.087 0.000 1.456 263 F CB 0.189 39.238 39.000 0.083 0.000 1.088 263 F HN 0.219 nan 8.300 nan 0.000 0.572 264 L N -0.881 120.451 121.223 0.183 0.000 2.928 264 L HA 0.176 4.663 4.340 0.245 0.000 0.246 264 L C 0.680 177.591 176.870 0.067 0.000 1.239 264 L CA -0.147 54.763 54.840 0.118 0.000 1.035 264 L CB -0.180 41.930 42.059 0.086 0.000 1.360 264 L HN -0.111 nan 8.230 nan 0.000 0.529 265 S N 0.420 116.149 115.700 0.049 0.000 2.525 265 S HA 0.165 4.781 4.470 0.245 0.000 0.278 265 S C 0.427 175.031 174.600 0.007 0.000 1.234 265 S CA -0.626 57.584 58.200 0.017 0.000 1.058 265 S CB 0.983 64.183 63.200 -0.001 0.000 0.983 265 S HN 0.439 nan 8.310 nan 0.000 0.495 266 D N 2.101 122.499 120.400 -0.004 0.000 2.463 266 D HA 0.112 4.899 4.640 0.245 0.000 0.224 266 D C 0.236 176.515 176.300 -0.036 0.000 1.174 266 D CA -0.322 53.667 54.000 -0.018 0.000 0.829 266 D CB -0.093 40.697 40.800 -0.016 0.000 0.993 266 D HN 0.640 nan 8.370 nan 0.000 0.497 267 E N 1.518 121.695 120.200 -0.038 0.000 2.324 267 E HA -0.010 4.487 4.350 0.245 0.000 0.271 267 E C -0.313 176.239 176.600 -0.080 0.000 1.028 267 E CA -0.442 55.930 56.400 -0.047 0.000 0.890 267 E CB 0.569 30.249 29.700 -0.033 0.000 1.004 267 E HN 0.032 nan 8.360 nan 0.000 0.431 268 E N 3.858 124.008 120.200 -0.082 0.000 2.417 268 E HA -0.002 4.495 4.350 0.245 0.000 0.261 268 E C -0.493 176.014 176.600 -0.155 0.000 1.000 268 E CA 0.383 56.713 56.400 -0.116 0.000 0.919 268 E CB 0.767 30.415 29.700 -0.088 0.000 0.955 268 E HN 0.464 nan 8.360 nan 0.000 0.455 269 Q N 3.480 123.115 119.800 -0.275 0.000 2.331 269 Q HA 0.251 4.738 4.340 0.245 0.000 0.267 269 Q C -1.852 173.894 176.000 -0.425 0.000 1.006 269 Q CA -1.984 53.570 55.803 -0.415 0.000 0.818 269 Q CB 1.647 29.855 28.738 -0.882 0.000 1.276 269 Q HN 0.129 nan 8.270 nan 0.000 0.450 270 P HA -0.161 nan 4.420 nan 0.000 0.215 270 P C 1.041 178.278 177.300 -0.105 0.000 1.153 270 P CA 1.302 64.337 63.100 -0.108 0.000 0.853 270 P CB -0.060 31.641 31.700 0.002 0.000 0.788 271 F N -1.944 117.981 119.950 -0.042 0.000 2.604 271 F HA 0.063 4.736 4.527 0.243 0.000 0.298 271 F C 1.313 177.072 175.800 -0.068 0.000 1.131 271 F CA 0.712 58.683 58.000 -0.049 0.000 1.457 271 F CB -1.469 37.505 39.000 -0.044 0.000 1.095 271 F HN -0.189 nan 8.300 nan 0.000 0.574 272 L N 1.401 122.275 121.223 -0.581 0.000 2.629 272 L HA 0.147 4.634 4.340 0.245 0.000 0.230 272 L C 1.166 177.904 176.870 -0.220 0.000 1.151 272 L CA 0.138 54.737 54.840 -0.401 0.000 0.924 272 L CB -0.335 41.399 42.059 -0.541 0.000 1.137 272 L HN 0.246 nan 8.230 nan 0.000 0.457 273 K N -0.159 120.147 120.400 -0.158 0.000 2.455 273 K HA 0.242 4.709 4.320 0.245 0.000 0.206 273 K C 0.022 176.579 176.600 -0.072 0.000 1.027 273 K CA -0.106 56.117 56.287 -0.107 0.000 1.113 273 K CB 0.874 33.318 32.500 -0.092 0.000 0.850 273 K HN 0.102 nan 8.250 nan 0.000 0.503 274 E N 1.159 121.321 120.200 -0.063 0.000 2.234 274 E HA 0.384 4.881 4.350 0.245 0.000 0.266 274 E C -0.963 175.602 176.600 -0.059 0.000 0.877 274 E CA -0.615 55.760 56.400 -0.041 0.000 0.758 274 E CB 1.686 31.381 29.700 -0.009 0.000 1.170 274 E HN 0.245 nan 8.360 nan 0.000 0.415 275 A N 6.528 129.312 122.820 -0.060 0.000 3.065 275 A HA 0.147 4.614 4.320 0.245 0.000 0.262 275 A C 0.567 178.108 177.584 -0.072 0.000 1.901 275 A CA -0.070 51.919 52.037 -0.079 0.000 1.475 275 A CB -1.497 17.468 19.000 -0.058 0.000 0.984 275 A HN 0.550 nan 8.150 nan 0.000 0.618 276 I N -2.606 117.917 120.570 -0.078 0.000 2.713 276 I HA 0.510 4.827 4.170 0.245 0.000 0.300 276 I C -2.663 173.407 176.117 -0.079 0.000 1.009 276 I CA -2.867 58.403 61.300 -0.050 0.000 1.305 276 I CB 0.624 38.617 38.000 -0.012 0.000 1.430 276 I HN 0.018 nan 8.210 nan 0.000 0.546 277 P HA -0.006 nan 4.420 nan 0.000 0.266 277 P C -0.230 177.116 177.300 0.076 0.000 1.195 277 P CA 0.231 63.351 63.100 0.033 0.000 0.768 277 P CB 0.333 32.074 31.700 0.068 0.000 0.838 278 W N 2.770 124.119 121.300 0.081 0.000 2.308 278 W HA -0.243 4.564 4.660 0.245 0.000 0.301 278 W C 2.100 178.706 176.519 0.146 0.000 1.220 278 W CA 1.204 58.617 57.345 0.113 0.000 1.240 278 W CB -0.354 29.157 29.460 0.086 0.000 1.142 278 W HN 0.430 nan 8.180 nan 0.000 0.521 279 K N 0.082 120.712 120.400 0.383 0.000 2.015 279 K HA -0.272 4.195 4.320 0.245 0.000 0.216 279 K C 1.673 178.403 176.600 0.218 0.000 1.052 279 K CA 2.223 58.682 56.287 0.287 0.000 0.937 279 K CB -0.535 32.073 32.500 0.180 0.000 0.719 279 K HN 0.301 nan 8.250 nan 0.000 0.446 280 E N 0.385 120.668 120.200 0.138 0.000 2.051 280 E HA -0.198 4.298 4.350 0.245 0.000 0.192 280 E C 2.167 178.791 176.600 0.040 0.000 0.991 280 E CA 1.048 57.479 56.400 0.052 0.000 0.799 280 E CB -0.203 29.505 29.700 0.013 0.000 0.748 280 E HN 0.359 nan 8.360 nan 0.000 0.449 281 A N 1.228 124.118 122.820 0.116 0.000 1.865 281 A HA -0.222 4.245 4.320 0.245 0.000 0.217 281 A C 2.450 180.186 177.584 0.254 0.000 1.191 281 A CA 2.200 54.343 52.037 0.177 0.000 0.623 281 A CB -1.111 17.921 19.000 0.052 0.000 0.826 281 A HN 0.200 nan 8.150 nan 0.000 0.444 282 T N -0.491 114.326 114.554 0.438 0.000 2.746 282 T HA -0.203 4.294 4.350 0.245 0.000 0.267 282 T C 2.086 176.916 174.700 0.217 0.000 1.039 282 T CA 1.576 63.956 62.100 0.466 0.000 1.142 282 T CB -0.284 68.968 68.868 0.639 0.000 0.866 282 T HN 0.627 nan 8.240 nan 0.000 0.444 283 Q N 0.591 120.475 119.800 0.141 0.000 2.030 283 Q HA -0.207 4.280 4.340 0.245 0.000 0.204 283 Q C 2.168 178.129 176.000 -0.066 0.000 0.986 283 Q CA 1.369 57.191 55.803 0.032 0.000 0.843 283 Q CB 0.007 28.743 28.738 -0.003 0.000 0.904 283 Q HN 0.269 nan 8.270 nan 0.000 0.420 284 K N 0.407 120.690 120.400 -0.196 0.000 2.026 284 K HA -0.103 4.364 4.320 0.245 0.000 0.208 284 K C 2.167 178.654 176.600 -0.188 0.000 1.048 284 K CA 1.116 57.159 56.287 -0.407 0.000 0.929 284 K CB -0.455 31.312 32.500 -1.221 0.000 0.713 284 K HN 0.367 nan 8.250 nan 0.000 0.439 285 I N 0.798 121.330 120.570 -0.063 0.000 2.179 285 I HA -0.239 4.078 4.170 0.245 0.000 0.242 285 I C 2.191 178.252 176.117 -0.093 0.000 1.088 285 I CA 1.078 62.338 61.300 -0.066 0.000 1.357 285 I CB -0.278 37.517 38.000 -0.342 0.000 1.051 285 I HN -0.163 nan 8.210 nan 0.000 0.409 286 V N -0.093 119.794 119.914 -0.045 0.000 3.129 286 V HA -0.078 4.189 4.120 0.245 0.000 0.259 286 V C 0.796 176.899 176.094 0.014 0.000 1.116 286 V CA 0.598 62.914 62.300 0.026 0.000 1.127 286 V CB -0.851 31.049 31.823 0.129 0.000 0.742 286 V HN 0.470 nan 8.190 nan 0.000 0.474 287 K N -0.413 119.978 120.400 -0.016 0.000 3.239 287 K HA -0.157 4.310 4.320 0.245 0.000 0.270 287 K C 0.152 176.743 176.600 -0.015 0.000 1.083 287 K CA 0.324 56.594 56.287 -0.027 0.000 0.782 287 K CB -1.564 30.926 32.500 -0.016 0.000 1.290 287 K HN 0.543 nan 8.250 nan 0.000 0.474 288 A N 0.538 123.351 122.820 -0.012 0.000 2.279 288 A HA 0.495 4.962 4.320 0.245 0.000 0.303 288 A C 1.301 178.871 177.584 -0.024 0.000 1.108 288 A CA 0.095 52.126 52.037 -0.009 0.000 0.830 288 A CB 0.683 19.683 19.000 0.001 0.000 1.106 288 A HN 0.471 nan 8.150 nan 0.000 0.493 289 S N -0.287 115.399 115.700 -0.023 0.000 2.561 289 S HA 0.212 4.829 4.470 0.245 0.000 0.225 289 S C 0.671 175.254 174.600 -0.028 0.000 0.977 289 S CA 0.695 58.879 58.200 -0.027 0.000 0.926 289 S CB -0.334 62.852 63.200 -0.023 0.000 0.769 289 S HN 1.351 nan 8.310 nan 0.000 0.533 290 S N -0.951 114.732 115.700 -0.027 0.000 2.565 290 S HA 0.662 5.278 4.470 0.245 0.000 0.269 290 S C -0.033 174.557 174.600 -0.016 0.000 1.153 290 S CA -0.167 58.019 58.200 -0.024 0.000 0.835 290 S CB 1.071 64.256 63.200 -0.025 0.000 1.122 290 S HN 0.405 nan 8.310 nan 0.000 0.462 291 A N 1.828 124.645 122.820 -0.005 0.000 2.259 291 A HA 0.393 4.859 4.320 0.245 0.000 0.208 291 A C 1.036 178.626 177.584 0.010 0.000 1.201 291 A CA 0.436 52.485 52.037 0.021 0.000 0.824 291 A CB -0.709 18.311 19.000 0.034 0.000 0.838 291 A HN 0.911 nan 8.150 nan 0.000 0.485 292 S N -0.341 115.347 115.700 -0.021 0.000 2.564 292 S HA 0.088 4.704 4.470 0.245 0.000 0.278 292 S C 1.120 175.656 174.600 -0.107 0.000 1.333 292 S CA 0.181 58.354 58.200 -0.045 0.000 1.048 292 S CB 0.858 64.031 63.200 -0.045 0.000 0.900 292 S HN 0.595 nan 8.310 nan 0.000 0.505 293 E N 2.743 122.860 120.200 -0.139 0.000 2.085 293 E HA -0.256 4.241 4.350 0.245 0.000 0.194 293 E C 1.919 178.342 176.600 -0.295 0.000 0.994 293 E CA 1.590 57.806 56.400 -0.305 0.000 0.801 293 E CB -0.225 29.339 29.700 -0.227 0.000 0.743 293 E HN 0.879 nan 8.360 nan 0.000 0.453 294 Q N -0.002 119.697 119.800 -0.168 0.000 2.124 294 Q HA -0.199 4.288 4.340 0.245 0.000 0.202 294 Q C 1.362 177.289 176.000 -0.121 0.000 0.977 294 Q CA 1.888 57.611 55.803 -0.133 0.000 0.850 294 Q CB 0.089 28.776 28.738 -0.085 0.000 0.901 294 Q HN 0.330 nan 8.270 nan 0.000 0.429 295 D N 0.248 120.585 120.400 -0.105 0.000 2.137 295 D HA -0.071 4.715 4.640 0.245 0.000 0.202 295 D C 1.982 178.233 176.300 -0.083 0.000 0.970 295 D CA 0.845 54.799 54.000 -0.076 0.000 0.837 295 D CB -0.085 40.682 40.800 -0.053 0.000 0.981 295 D HN 0.348 nan 8.370 nan 0.000 0.475 296 I N 0.785 121.282 120.570 -0.122 0.000 2.179 296 I HA -0.227 4.090 4.170 0.245 0.000 0.242 296 I C 2.441 178.490 176.117 -0.113 0.000 1.088 296 I CA 0.700 61.939 61.300 -0.102 0.000 1.357 296 I CB -0.152 37.757 38.000 -0.153 0.000 1.051 296 I HN -0.128 nan 8.210 nan 0.000 0.409 297 V N -0.064 119.709 119.914 -0.236 0.000 2.407 297 V HA -0.299 3.967 4.120 0.245 0.000 0.248 297 V C 2.601 178.652 176.094 -0.072 0.000 1.055 297 V CA 2.167 64.369 62.300 -0.164 0.000 1.049 297 V CB -0.552 31.137 31.823 -0.224 0.000 0.662 297 V HN 0.467 nan 8.190 nan 0.000 0.455 298 S N -0.374 115.281 115.700 -0.075 0.000 2.356 298 S HA -0.226 4.391 4.470 0.245 0.000 0.223 298 S C 2.100 176.695 174.600 -0.008 0.000 1.032 298 S CA 2.392 60.566 58.200 -0.044 0.000 1.005 298 S CB -0.380 62.792 63.200 -0.045 0.000 0.867 298 S HN 0.689 nan 8.310 nan 0.000 0.449 299 T N 2.394 116.948 114.554 -0.000 0.000 2.746 299 T HA 0.038 4.535 4.350 0.245 0.000 0.267 299 T C 1.736 176.474 174.700 0.062 0.000 1.039 299 T CA 1.477 63.592 62.100 0.026 0.000 1.142 299 T CB -0.351 68.532 68.868 0.025 0.000 0.866 299 T HN 0.392 nan 8.240 nan 0.000 0.444 300 I N 0.833 121.455 120.570 0.086 0.000 2.142 300 I HA -0.156 4.161 4.170 0.245 0.000 0.240 300 I C 2.479 178.712 176.117 0.193 0.000 1.078 300 I CA 1.010 62.400 61.300 0.150 0.000 1.343 300 I CB -0.495 37.623 38.000 0.196 0.000 1.046 300 I HN 0.074 nan 8.210 nan 0.000 0.405 301 V N 1.012 121.013 119.914 0.147 0.000 2.392 301 V HA -0.281 3.986 4.120 0.245 0.000 0.249 301 V C 2.553 178.745 176.094 0.164 0.000 1.059 301 V CA 2.292 64.685 62.300 0.154 0.000 1.051 301 V CB -0.868 30.927 31.823 -0.047 0.000 0.658 301 V HN 0.621 nan 8.190 nan 0.000 0.455 302 S N -0.509 115.247 115.700 0.093 0.000 2.489 302 S HA -0.062 4.555 4.470 0.245 0.000 0.228 302 S C 1.401 176.045 174.600 0.075 0.000 0.995 302 S CA 1.287 59.529 58.200 0.070 0.000 0.934 302 S CB -0.531 62.691 63.200 0.037 0.000 0.771 302 S HN 0.761 nan 8.310 nan 0.000 0.522 303 N N 0.696 119.449 118.700 0.088 0.000 2.205 303 N HA 0.448 5.335 4.740 0.245 0.000 0.201 303 N C 0.076 175.614 175.510 0.048 0.000 1.128 303 N CA 0.167 53.254 53.050 0.062 0.000 0.867 303 N CB 0.807 39.327 38.487 0.055 0.000 0.996 303 N HN 0.459 nan 8.380 nan 0.000 0.503 304 A N 0.635 123.504 122.820 0.082 0.000 2.346 304 A HA 0.653 5.120 4.320 0.245 0.000 0.313 304 A C -0.088 177.419 177.584 -0.128 0.000 1.140 304 A CA -0.490 51.505 52.037 -0.071 0.000 0.826 304 A CB 0.893 19.798 19.000 -0.159 0.000 1.332 304 A HN 0.081 nan 8.150 nan 0.000 0.457 305 T N -1.487 112.824 114.554 -0.405 0.000 2.855 305 T HA 0.770 5.267 4.350 0.245 0.000 0.281 305 T C -0.996 173.335 174.700 -0.617 0.000 1.007 305 T CA -0.336 61.597 62.100 -0.278 0.000 1.009 305 T CB 0.559 69.336 68.868 -0.152 0.000 0.983 305 T HN 0.375 nan 8.240 nan 0.000 0.455 306 F N 0.445 120.387 119.950 -0.013 0.000 2.561 306 F HA 0.443 5.122 4.527 0.254 0.000 0.313 306 F C 1.225 177.022 175.800 -0.005 0.000 1.126 306 F CA -1.183 56.807 58.000 -0.015 0.000 0.918 306 F CB 2.102 41.088 39.000 -0.023 0.000 1.199 306 F HN 0.660 nan 8.300 nan 0.000 0.444 307 E N 0.871 121.163 120.200 0.153 0.000 2.265 307 E HA -0.030 4.467 4.350 0.245 0.000 0.196 307 E C 0.156 176.814 176.600 0.096 0.000 0.996 307 E CA 1.115 57.574 56.400 0.098 0.000 0.832 307 E CB 0.165 29.909 29.700 0.074 0.000 0.756 307 E HN 0.573 nan 8.360 nan 0.000 0.491 308 S N -2.253 113.517 115.700 0.117 0.000 2.627 308 S HA 0.069 4.685 4.470 0.245 0.000 0.268 308 S C 0.749 175.372 174.600 0.038 0.000 1.130 308 S CA -0.284 57.956 58.200 0.067 0.000 0.819 308 S CB 0.985 64.213 63.200 0.046 0.000 1.100 308 S HN 0.036 nan 8.310 nan 0.000 0.465 309 T N -0.944 113.606 114.554 -0.006 0.000 2.881 309 T HA -0.063 4.434 4.350 0.245 0.000 0.270 309 T C 1.225 175.894 174.700 -0.052 0.000 1.068 309 T CA 1.529 63.594 62.100 -0.058 0.000 1.131 309 T CB -0.614 68.223 68.868 -0.052 0.000 0.871 309 T HN 0.601 nan 8.240 nan 0.000 0.479 310 E N 1.411 121.603 120.200 -0.013 0.000 2.047 310 E HA -0.099 4.398 4.350 0.245 0.000 0.191 310 E C 2.199 178.807 176.600 0.012 0.000 0.987 310 E CA 1.399 57.797 56.400 -0.003 0.000 0.799 310 E CB -0.498 29.209 29.700 0.011 0.000 0.752 310 E HN 0.619 nan 8.360 nan 0.000 0.449 311 E N 1.469 121.697 120.200 0.047 0.000 2.051 311 E HA -0.213 4.284 4.350 0.245 0.000 0.192 311 E C 2.142 178.813 176.600 0.119 0.000 0.991 311 E CA 1.537 57.999 56.400 0.102 0.000 0.799 311 E CB -0.148 29.644 29.700 0.153 0.000 0.748 311 E HN 0.278 nan 8.360 nan 0.000 0.449 312 Q N 0.193 119.999 119.800 0.009 0.000 2.096 312 Q HA -0.250 4.237 4.340 0.245 0.000 0.204 312 Q C 2.166 178.035 176.000 -0.219 0.000 0.982 312 Q CA 1.926 57.515 55.803 -0.357 0.000 0.850 312 Q CB -0.149 28.141 28.738 -0.747 0.000 0.901 312 Q HN 0.171 nan 8.270 nan 0.000 0.422 313 K N 0.243 120.568 120.400 -0.125 0.000 2.057 313 K HA -0.198 4.268 4.320 0.245 0.000 0.206 313 K C 2.271 178.856 176.600 -0.025 0.000 1.050 313 K CA 1.181 57.424 56.287 -0.074 0.000 0.935 313 K CB -0.147 32.323 32.500 -0.050 0.000 0.715 313 K HN 0.095 nan 8.250 nan 0.000 0.439 314 R N 0.839 121.339 120.500 -0.000 0.000 2.070 314 R HA -0.116 4.371 4.340 0.245 0.000 0.232 314 R C 2.296 178.609 176.300 0.021 0.000 1.138 314 R CA 1.845 57.961 56.100 0.027 0.000 0.936 314 R CB -0.380 29.950 30.300 0.051 0.000 0.839 314 R HN 0.228 nan 8.270 nan 0.000 0.429 315 I N 0.673 121.237 120.570 -0.010 0.000 2.208 315 I HA -0.270 4.046 4.170 0.245 0.000 0.245 315 I C 2.371 178.366 176.117 -0.204 0.000 1.097 315 I CA 1.107 62.282 61.300 -0.208 0.000 1.363 315 I CB -0.210 37.709 38.000 -0.135 0.000 1.051 315 I HN 0.083 nan 8.210 nan 0.000 0.413 316 V N 1.104 120.993 119.914 -0.042 0.000 2.343 316 V HA -0.304 3.963 4.120 0.245 0.000 0.247 316 V C 2.712 178.862 176.094 0.092 0.000 1.051 316 V CA 2.036 64.365 62.300 0.047 0.000 1.036 316 V CB -1.019 30.822 31.823 0.031 0.000 0.654 316 V HN 0.513 nan 8.190 nan 0.000 0.451 317 A N 0.377 123.235 122.820 0.064 0.000 1.969 317 A HA -0.048 4.418 4.320 0.245 0.000 0.218 317 A C 2.379 180.043 177.584 0.133 0.000 1.169 317 A CA 1.789 53.885 52.037 0.098 0.000 0.635 317 A CB -1.011 18.029 19.000 0.066 0.000 0.810 317 A HN 0.533 nan 8.150 nan 0.000 0.445 318 G N -0.194 108.687 108.800 0.134 0.000 2.394 318 G HA2 -0.104 4.002 3.960 0.245 0.000 0.215 318 G HA3 -0.104 4.002 3.960 0.245 0.000 0.215 318 G C 1.526 176.616 174.900 0.317 0.000 1.165 318 G CA 0.897 46.197 45.100 0.334 0.000 0.784 318 G HN 0.424 nan 8.290 nan 0.000 0.535 319 L N 0.126 121.351 121.223 0.004 0.000 2.083 319 L HA -0.055 4.432 4.340 0.245 0.000 0.209 319 L C 2.795 179.355 176.870 -0.517 0.000 1.083 319 L CA 1.527 56.197 54.840 -0.283 0.000 0.752 319 L CB -0.288 41.512 42.059 -0.432 0.000 0.899 319 L HN 0.225 nan 8.230 nan 0.000 0.433 320 K N -0.457 119.764 120.400 -0.298 0.000 2.097 320 K HA -0.246 4.221 4.320 0.245 0.000 0.205 320 K C 2.114 178.667 176.600 -0.079 0.000 1.050 320 K CA 1.350 57.521 56.287 -0.193 0.000 0.938 320 K CB -0.262 32.347 32.500 0.183 0.000 0.718 320 K HN 0.285 nan 8.250 nan 0.000 0.442 321 W N 1.589 122.814 121.300 -0.125 0.000 2.338 321 W HA -0.179 4.627 4.660 0.243 0.000 0.304 321 W C 1.259 177.693 176.519 -0.143 0.000 1.212 321 W CA 1.327 58.621 57.345 -0.086 0.000 1.264 321 W CB -0.259 29.179 29.460 -0.037 0.000 1.142 321 W HN -0.002 nan 8.180 nan 0.000 0.512 322 L N 0.771 121.848 121.223 -0.244 0.000 2.265 322 L HA -0.026 4.461 4.340 0.245 0.000 0.215 322 L C 2.091 178.588 176.870 -0.622 0.000 1.117 322 L CA 1.397 55.916 54.840 -0.535 0.000 0.782 322 L CB -1.145 40.683 42.059 -0.384 0.000 0.914 322 L HN 0.411 nan 8.230 nan 0.000 0.441 323 G N 0.348 108.825 108.800 -0.537 0.000 2.141 323 G HA2 -0.283 3.824 3.960 0.245 0.000 0.231 323 G HA3 -0.283 3.824 3.960 0.245 0.000 0.231 323 G C 0.756 175.297 174.900 -0.599 0.000 0.984 323 G CA 0.291 45.123 45.100 -0.447 0.000 0.660 323 G HN 0.533 nan 8.290 nan 0.000 0.525 324 I N -2.925 117.115 120.570 -0.883 0.000 3.444 324 I HA 0.388 4.705 4.170 0.245 0.000 0.287 324 I C 1.607 177.684 176.117 -0.066 0.000 1.302 324 I CA 0.509 61.315 61.300 -0.823 0.000 1.368 324 I CB -0.346 37.065 38.000 -0.982 0.000 1.048 324 I HN 0.191 nan 8.210 nan 0.000 0.487 325 F N 1.070 120.999 119.950 -0.035 0.000 2.706 325 F HA 0.237 4.911 4.527 0.244 0.000 0.308 325 F C 1.696 177.539 175.800 0.073 0.000 1.095 325 F CA -0.676 57.352 58.000 0.047 0.000 1.244 325 F CB 0.390 39.399 39.000 0.014 0.000 1.063 325 F HN 0.142 nan 8.300 nan 0.000 0.582 326 S N -0.500 115.336 115.700 0.228 0.000 2.671 326 S HA 0.127 4.744 4.470 0.245 0.000 0.272 326 S C 0.696 175.419 174.600 0.206 0.000 1.174 326 S CA -0.600 57.707 58.200 0.177 0.000 1.004 326 S CB 0.874 64.138 63.200 0.107 0.000 1.077 326 S HN 0.079 nan 8.310 nan 0.000 0.553 327 D N -0.320 120.169 120.400 0.149 0.000 2.348 327 D HA 0.069 4.856 4.640 0.245 0.000 0.211 327 D C 0.404 176.782 176.300 0.131 0.000 0.998 327 D CA 0.278 54.354 54.000 0.127 0.000 0.873 327 D CB -0.049 40.801 40.800 0.083 0.000 0.925 327 D HN 0.535 nan 8.370 nan 0.000 0.524 328 K N 2.056 122.551 120.400 0.158 0.000 2.511 328 K HA -0.053 4.413 4.320 0.245 0.000 0.280 328 K C -0.007 176.682 176.600 0.148 0.000 1.008 328 K CA 0.307 56.687 56.287 0.155 0.000 1.050 328 K CB 0.550 33.162 32.500 0.186 0.000 0.889 328 K HN -0.182 nan 8.250 nan 0.000 0.484 329 K N 5.065 125.493 120.400 0.047 0.000 2.298 329 K HA 0.128 4.595 4.320 0.245 0.000 0.280 329 K C 0.544 177.045 176.600 -0.165 0.000 1.032 329 K CA -0.396 55.856 56.287 -0.058 0.000 0.958 329 K CB 0.465 32.940 32.500 -0.043 0.000 0.978 329 K HN 0.543 nan 8.250 nan 0.000 0.472 330 I N -1.221 119.095 120.570 -0.425 0.000 3.004 330 I HA 0.083 4.400 4.170 0.245 0.000 0.287 330 I C -0.134 175.823 176.117 -0.268 0.000 1.144 330 I CA -0.199 60.730 61.300 -0.618 0.000 1.353 330 I CB 0.779 38.201 38.000 -0.965 0.000 1.417 330 I HN 0.313 nan 8.210 nan 0.000 0.602 331 T N 5.071 119.518 114.554 -0.178 0.000 2.891 331 T HA 0.331 4.827 4.350 0.245 0.000 0.315 331 T C -2.382 172.252 174.700 -0.109 0.000 1.054 331 T CA -0.940 61.108 62.100 -0.088 0.000 0.958 331 T CB 0.183 69.040 68.868 -0.018 0.000 1.008 331 T HN 0.496 nan 8.240 nan 0.000 0.521 332 P HA 0.080 nan 4.420 nan 0.000 0.256 332 P C 0.252 177.498 177.300 -0.090 0.000 1.173 332 P CA 0.204 63.232 63.100 -0.119 0.000 0.768 332 P CB 0.336 31.976 31.700 -0.100 0.000 0.758 333 R N 2.885 123.329 120.500 -0.094 0.000 2.642 333 R HA 0.264 4.751 4.340 0.245 0.000 0.435 333 R C 1.380 177.628 176.300 -0.086 0.000 1.046 333 R CA 0.280 56.338 56.100 -0.070 0.000 1.103 333 R CB 0.342 30.619 30.300 -0.039 0.000 1.425 333 R HN 0.740 nan 8.270 nan 0.000 0.586 334 G N 1.815 110.540 108.800 -0.124 0.000 2.779 334 G HA2 -0.438 3.669 3.960 0.245 0.000 0.230 334 G HA3 -0.438 3.669 3.960 0.245 0.000 0.230 334 G C 0.098 174.886 174.900 -0.187 0.000 1.243 334 G CA 0.944 45.953 45.100 -0.150 0.000 0.769 334 G HN 0.555 nan 8.290 nan 0.000 0.516 335 N N -0.445 118.176 118.700 -0.133 0.000 2.381 335 N HA 0.785 5.672 4.740 0.245 0.000 0.294 335 N C 1.039 176.507 175.510 -0.069 0.000 1.216 335 N CA 0.563 53.541 53.050 -0.121 0.000 0.803 335 N CB 1.223 39.666 38.487 -0.074 0.000 1.372 335 N HN 0.783 nan 8.380 nan 0.000 0.500 336 A N 0.542 123.334 122.820 -0.048 0.000 1.877 336 A HA -0.137 4.330 4.320 0.245 0.000 0.216 336 A C 1.867 179.543 177.584 0.155 0.000 1.186 336 A CA 1.356 53.416 52.037 0.038 0.000 0.620 336 A CB -1.203 17.771 19.000 -0.043 0.000 0.822 336 A HN 0.737 nan 8.150 nan 0.000 0.443 337 L N -0.454 120.832 121.223 0.105 0.000 1.990 337 L HA -0.249 4.238 4.340 0.245 0.000 0.213 337 L C 1.938 178.874 176.870 0.111 0.000 1.072 337 L CA 2.448 57.361 54.840 0.122 0.000 0.755 337 L CB -0.472 41.628 42.059 0.068 0.000 0.889 337 L HN 0.373 nan 8.230 nan 0.000 0.432 338 D N -1.096 119.340 120.400 0.059 0.000 2.178 338 D HA -0.138 4.648 4.640 0.245 0.000 0.202 338 D C 2.082 178.423 176.300 0.069 0.000 0.974 338 D CA 1.712 55.736 54.000 0.039 0.000 0.841 338 D CB -0.015 40.783 40.800 -0.003 0.000 0.953 338 D HN 0.429 nan 8.370 nan 0.000 0.478 339 T N 1.438 116.046 114.554 0.090 0.000 2.777 339 T HA -0.117 4.379 4.350 0.245 0.000 0.266 339 T C 1.946 176.832 174.700 0.309 0.000 1.040 339 T CA 0.420 62.586 62.100 0.110 0.000 1.141 339 T CB -0.201 68.683 68.868 0.028 0.000 0.868 339 T HN 0.043 nan 8.240 nan 0.000 0.444 340 L N 0.843 122.320 121.223 0.424 0.000 2.093 340 L HA 0.030 4.517 4.340 0.245 0.000 0.208 340 L C 2.611 179.632 176.870 0.250 0.000 1.085 340 L CA 1.369 56.486 54.840 0.462 0.000 0.755 340 L CB -1.064 41.243 42.059 0.414 0.000 0.904 340 L HN 0.354 nan 8.230 nan 0.000 0.435 341 C N -0.259 119.146 119.300 0.174 0.000 2.413 341 C HA -0.169 4.438 4.460 0.245 0.000 0.276 341 C C 3.034 178.066 174.990 0.071 0.000 1.236 341 C CA 0.949 60.022 59.018 0.091 0.000 1.735 341 C CB -1.413 26.342 27.740 0.025 0.000 2.031 341 C HN 0.718 nan 8.230 nan 0.000 0.474 342 A N -0.836 122.038 122.820 0.089 0.000 1.948 342 A HA -0.192 4.275 4.320 0.245 0.000 0.220 342 A C 2.269 179.919 177.584 0.110 0.000 1.177 342 A CA 2.710 54.791 52.037 0.072 0.000 0.636 342 A CB -1.129 17.912 19.000 0.068 0.000 0.815 342 A HN 0.651 nan 8.150 nan 0.000 0.449 343 T N 0.022 114.689 114.554 0.188 0.000 2.942 343 T HA 0.082 4.579 4.350 0.245 0.000 0.265 343 T C 1.742 176.482 174.700 0.068 0.000 1.062 343 T CA 0.997 63.191 62.100 0.157 0.000 1.139 343 T CB -0.250 68.764 68.868 0.244 0.000 0.883 343 T HN 0.381 nan 8.240 nan 0.000 0.468 344 L N 0.766 122.059 121.223 0.116 0.000 2.056 344 L HA -0.058 4.429 4.340 0.245 0.000 0.207 344 L C 2.588 179.665 176.870 0.345 0.000 1.078 344 L CA 1.403 56.371 54.840 0.214 0.000 0.749 344 L CB -0.608 41.654 42.059 0.339 0.000 0.901 344 L HN 0.297 nan 8.230 nan 0.000 0.433 345 E N 0.023 120.339 120.200 0.194 0.000 2.160 345 E HA -0.267 4.230 4.350 0.245 0.000 0.195 345 E C 2.063 178.756 176.600 0.155 0.000 0.991 345 E CA 1.176 57.649 56.400 0.122 0.000 0.810 345 E CB 0.014 29.687 29.700 -0.044 0.000 0.742 345 E HN 0.456 nan 8.360 nan 0.000 0.466 346 E N 0.649 120.908 120.200 0.099 0.000 2.046 346 E HA -0.123 4.374 4.350 0.245 0.000 0.190 346 E C 1.455 178.075 176.600 0.034 0.000 0.982 346 E CA 0.883 57.316 56.400 0.054 0.000 0.800 346 E CB 0.247 29.961 29.700 0.023 0.000 0.756 346 E HN 0.042 nan 8.360 nan 0.000 0.449 347 K N -0.735 119.662 120.400 -0.004 0.000 2.367 347 K HA 0.164 4.631 4.320 0.245 0.000 0.194 347 K C 0.662 177.348 176.600 0.144 0.000 1.027 347 K CA 0.141 56.388 56.287 -0.067 0.000 1.075 347 K CB 0.507 32.704 32.500 -0.504 0.000 0.845 347 K HN 0.124 nan 8.250 nan 0.000 0.529 348 M N 1.269 120.980 119.600 0.185 0.000 2.876 348 M HA 0.151 4.778 4.480 0.245 0.000 0.367 348 M C -0.605 175.719 176.300 0.039 0.000 1.242 348 M CA -0.227 55.128 55.300 0.092 0.000 0.889 348 M CB 1.025 33.588 32.600 -0.061 0.000 1.353 348 M HN -0.147 nan 8.290 nan 0.000 0.511 349 Q N 0.114 119.991 119.800 0.128 0.000 2.260 349 Q HA 0.423 4.909 4.340 0.245 0.000 0.238 349 Q C -0.599 175.421 176.000 0.034 0.000 0.948 349 Q CA -0.050 55.857 55.803 0.174 0.000 0.895 349 Q CB 1.105 29.981 28.738 0.229 0.000 1.218 349 Q HN 0.242 nan 8.270 nan 0.000 0.470 350 F N 1.064 121.088 119.950 0.124 0.000 2.443 350 F HA 0.098 4.770 4.527 0.242 0.000 0.353 350 F C 1.164 177.020 175.800 0.094 0.000 1.101 350 F CA 0.300 58.350 58.000 0.084 0.000 1.226 350 F CB 0.704 39.751 39.000 0.078 0.000 1.140 350 F HN 0.324 nan 8.300 nan 0.000 0.557 351 E N 0.530 120.871 120.200 0.236 0.000 2.259 351 E HA 0.205 4.701 4.350 0.245 0.000 0.257 351 E C -0.835 175.859 176.600 0.156 0.000 0.998 351 E CA -1.242 55.258 56.400 0.167 0.000 0.866 351 E CB 0.741 30.509 29.700 0.114 0.000 1.220 351 E HN 0.380 nan 8.360 nan 0.000 0.415 352 E N 0.012 120.281 120.200 0.114 0.000 2.765 352 E HA -0.062 4.435 4.350 0.245 0.000 0.256 352 E C 0.702 177.354 176.600 0.086 0.000 0.935 352 E CA 1.736 58.190 56.400 0.090 0.000 0.954 352 E CB -0.184 29.557 29.700 0.068 0.000 0.908 352 E HN 0.702 nan 8.360 nan 0.000 0.500 353 G N 3.539 112.386 108.800 0.078 0.000 2.234 353 G HA2 -0.323 3.784 3.960 0.245 0.000 0.260 353 G HA3 -0.323 3.784 3.960 0.245 0.000 0.260 353 G C 0.129 175.082 174.900 0.088 0.000 0.987 353 G CA 0.464 45.605 45.100 0.067 0.000 0.625 353 G HN 0.564 nan 8.290 nan 0.000 0.532 354 E N 0.267 120.548 120.200 0.135 0.000 2.345 354 E HA 0.624 5.121 4.350 0.245 0.000 0.259 354 E C 0.641 177.335 176.600 0.156 0.000 1.117 354 E CA -0.306 56.212 56.400 0.196 0.000 0.913 354 E CB 0.635 30.524 29.700 0.315 0.000 1.057 354 E HN 0.712 nan 8.360 nan 0.000 0.432 355 R N -0.005 120.594 120.500 0.164 0.000 2.739 355 R HA 0.335 4.822 4.340 0.245 0.000 0.271 355 R C -1.267 175.003 176.300 -0.049 0.000 1.010 355 R CA -0.977 55.119 56.100 -0.007 0.000 0.897 355 R CB 0.978 31.329 30.300 0.085 0.000 1.236 355 R HN 0.482 nan 8.270 nan 0.000 0.466 356 D N 1.240 121.463 120.400 -0.294 0.000 2.549 356 D HA 0.540 5.327 4.640 0.245 0.000 0.270 356 D C -0.730 175.539 176.300 -0.051 0.000 1.181 356 D CA -0.677 53.200 54.000 -0.205 0.000 1.070 356 D CB 1.324 41.866 40.800 -0.430 0.000 1.154 356 D HN 0.384 nan 8.370 nan 0.000 0.602 357 L N -0.709 120.457 121.223 -0.095 0.000 2.482 357 L HA 0.519 5.005 4.340 0.245 0.000 0.263 357 L C -1.868 174.864 176.870 -0.230 0.000 0.957 357 L CA -0.667 54.030 54.840 -0.238 0.000 0.836 357 L CB 2.168 44.049 42.059 -0.298 0.000 1.324 357 L HN 0.290 nan 8.230 nan 0.000 0.406 358 V N 5.448 125.211 119.914 -0.251 0.000 2.409 358 V HA 0.606 4.872 4.120 0.245 0.000 0.291 358 V C -0.367 175.554 176.094 -0.287 0.000 1.020 358 V CA -0.294 61.858 62.300 -0.246 0.000 0.848 358 V CB 1.557 33.263 31.823 -0.195 0.000 0.990 358 V HN 0.873 nan 8.190 nan 0.000 0.430 359 M N 7.042 126.419 119.600 -0.371 0.000 2.125 359 M HA 0.692 5.318 4.480 0.245 0.000 0.321 359 M C -1.632 174.408 176.300 -0.433 0.000 0.983 359 M CA -0.488 54.555 55.300 -0.429 0.000 0.934 359 M CB 1.354 33.545 32.600 -0.681 0.000 1.542 359 M HN 0.558 nan 8.290 nan 0.000 0.424 360 L N 4.702 125.718 121.223 -0.344 0.000 2.381 360 L HA 0.685 5.172 4.340 0.245 0.000 0.274 360 L C -1.673 174.990 176.870 -0.344 0.000 0.988 360 L CA 0.136 54.757 54.840 -0.365 0.000 0.824 360 L CB 1.946 43.815 42.059 -0.316 0.000 1.263 360 L HN 0.831 nan 8.230 nan 0.000 0.410 361 Q N 3.911 123.472 119.800 -0.399 0.000 2.268 361 Q HA 0.387 4.874 4.340 0.245 0.000 0.266 361 Q C -1.673 174.108 176.000 -0.364 0.000 1.006 361 Q CA -0.657 54.967 55.803 -0.299 0.000 0.824 361 Q CB 1.365 29.983 28.738 -0.200 0.000 1.306 361 Q HN 0.735 nan 8.270 nan 0.000 0.424 362 H N 2.567 121.548 119.070 -0.149 0.000 2.467 362 H HA 0.423 5.126 4.556 0.246 0.000 0.331 362 H C -0.764 174.326 175.328 -0.397 0.000 1.120 362 H CA -0.356 55.472 56.048 -0.366 0.000 1.270 362 H CB 1.781 31.407 29.762 -0.226 0.000 1.466 362 H HN 0.414 nan 8.280 nan 0.000 0.504 363 K N 2.785 122.866 120.400 -0.532 0.000 2.443 363 K HA 0.355 4.821 4.320 0.245 0.000 0.252 363 K C -1.708 174.609 176.600 -0.472 0.000 0.933 363 K CA -0.596 55.517 56.287 -0.290 0.000 0.792 363 K CB 1.097 33.542 32.500 -0.092 0.000 1.185 363 K HN 0.278 nan 8.250 nan 0.000 0.425 364 F N 2.253 122.260 119.950 0.093 0.000 2.518 364 F HA 0.318 4.998 4.527 0.254 0.000 0.323 364 F C 0.047 175.905 175.800 0.096 0.000 1.129 364 F CA -0.985 57.088 58.000 0.122 0.000 0.920 364 F CB 1.690 40.769 39.000 0.132 0.000 1.160 364 F HN 0.224 nan 8.300 nan 0.000 0.440 365 E N 4.590 124.943 120.200 0.254 0.000 2.081 365 E HA 0.431 4.928 4.350 0.245 0.000 0.281 365 E C -0.344 176.364 176.600 0.179 0.000 0.986 365 E CA -0.113 56.393 56.400 0.177 0.000 0.796 365 E CB 1.507 31.288 29.700 0.134 0.000 1.085 365 E HN 0.544 nan 8.360 nan 0.000 0.398 366 I N 1.341 122.000 120.570 0.148 0.000 2.525 366 I HA 0.242 4.559 4.170 0.245 0.000 0.301 366 I C 0.491 176.660 176.117 0.087 0.000 0.992 366 I CA -0.719 60.651 61.300 0.117 0.000 1.162 366 I CB 1.694 39.747 38.000 0.088 0.000 1.332 366 I HN 0.290 nan 8.210 nan 0.000 0.458 367 E N 5.709 125.957 120.200 0.080 0.000 2.149 367 E HA 0.258 4.755 4.350 0.245 0.000 0.255 367 E C -0.914 175.718 176.600 0.054 0.000 0.888 367 E CA -0.698 55.740 56.400 0.063 0.000 0.742 367 E CB 0.725 30.462 29.700 0.063 0.000 1.164 367 E HN 0.518 nan 8.360 nan 0.000 0.422 368 N N 3.124 121.850 118.700 0.044 0.000 2.371 368 N HA -0.053 4.833 4.740 0.245 0.000 0.243 368 N C 0.877 176.405 175.510 0.031 0.000 1.287 368 N CA 0.068 53.139 53.050 0.035 0.000 0.911 368 N CB 0.739 39.243 38.487 0.028 0.000 1.142 368 N HN 0.546 nan 8.380 nan 0.000 0.451 369 K N 0.509 120.924 120.400 0.025 0.000 2.074 369 K HA -0.191 4.275 4.320 0.245 0.000 0.209 369 K C 0.384 176.994 176.600 0.017 0.000 1.048 369 K CA 1.717 58.016 56.287 0.020 0.000 0.926 369 K CB -0.070 32.439 32.500 0.015 0.000 0.713 369 K HN 0.585 nan 8.250 nan 0.000 0.444 370 D N -1.273 119.137 120.400 0.017 0.000 2.323 370 D HA 0.050 4.836 4.640 0.245 0.000 0.239 370 D C 0.963 177.273 176.300 0.018 0.000 1.129 370 D CA 0.715 54.724 54.000 0.015 0.000 0.865 370 D CB 0.025 40.834 40.800 0.014 0.000 0.913 370 D HN 0.436 nan 8.370 nan 0.000 0.517 371 G N -0.473 108.340 108.800 0.021 0.000 2.212 371 G HA2 -0.323 3.784 3.960 0.245 0.000 0.266 371 G HA3 -0.323 3.784 3.960 0.245 0.000 0.266 371 G C 0.470 175.386 174.900 0.026 0.000 0.978 371 G CA 0.453 45.567 45.100 0.023 0.000 0.632 371 G HN 0.682 nan 8.290 nan 0.000 0.537 372 S N -0.139 115.576 115.700 0.026 0.000 2.584 372 S HA 0.657 5.274 4.470 0.245 0.000 0.270 372 S C 0.684 175.304 174.600 0.034 0.000 1.346 372 S CA 0.210 58.427 58.200 0.028 0.000 1.018 372 S CB 0.540 63.754 63.200 0.025 0.000 0.899 372 S HN 0.545 nan 8.310 nan 0.000 0.542 373 R N 1.275 121.797 120.500 0.037 0.000 2.750 373 R HA 0.550 5.037 4.340 0.245 0.000 0.281 373 R C -1.051 175.278 176.300 0.048 0.000 0.972 373 R CA -0.737 55.390 56.100 0.046 0.000 0.912 373 R CB 1.868 32.197 30.300 0.047 0.000 1.187 373 R HN 0.877 nan 8.270 nan 0.000 0.464 374 E N 0.222 120.457 120.200 0.059 0.000 2.407 374 E HA 0.364 4.861 4.350 0.245 0.000 0.279 374 E C -1.503 175.149 176.600 0.087 0.000 1.012 374 E CA -0.936 55.502 56.400 0.064 0.000 0.800 374 E CB 2.036 31.769 29.700 0.055 0.000 1.276 374 E HN 0.288 nan 8.360 nan 0.000 0.452 375 T N 1.573 116.183 114.554 0.093 0.000 2.786 375 T HA 0.487 4.984 4.350 0.245 0.000 0.283 375 T C -0.613 174.172 174.700 0.142 0.000 0.992 375 T CA -0.848 61.325 62.100 0.121 0.000 0.954 375 T CB 0.803 69.730 68.868 0.098 0.000 0.934 375 T HN 0.248 nan 8.240 nan 0.000 0.440 376 R N 1.918 122.545 120.500 0.213 0.000 2.711 376 R HA 0.739 5.226 4.340 0.245 0.000 0.284 376 R C -0.248 176.263 176.300 0.352 0.000 0.968 376 R CA -0.788 55.459 56.100 0.245 0.000 0.924 376 R CB 2.005 32.424 30.300 0.199 0.000 1.162 376 R HN 0.784 nan 8.270 nan 0.000 0.465 377 T N -2.362 112.359 114.554 0.278 0.000 2.893 377 T HA 0.445 4.941 4.350 0.245 0.000 0.291 377 T C -0.490 174.382 174.700 0.287 0.000 1.028 377 T CA -0.775 61.480 62.100 0.257 0.000 0.995 377 T CB 2.020 70.978 68.868 0.149 0.000 1.051 377 T HN 0.327 nan 8.240 nan 0.000 0.470 378 S N 1.181 117.073 115.700 0.320 0.000 2.659 378 S HA 0.694 5.311 4.470 0.245 0.000 0.312 378 S C -0.919 173.784 174.600 0.172 0.000 1.114 378 S CA -0.560 57.824 58.200 0.305 0.000 1.063 378 S CB 0.555 64.064 63.200 0.514 0.000 0.996 378 S HN 0.835 nan 8.310 nan 0.000 0.478 379 S N 3.574 119.326 115.700 0.087 0.000 2.542 379 S HA 0.786 5.403 4.470 0.245 0.000 0.293 379 S C -1.559 173.026 174.600 -0.025 0.000 1.089 379 S CA -0.691 57.522 58.200 0.022 0.000 0.961 379 S CB 1.672 64.934 63.200 0.104 0.000 1.062 379 S HN 0.712 nan 8.310 nan 0.000 0.483 380 L N 1.975 123.159 121.223 -0.066 0.000 2.482 380 L HA 0.693 5.180 4.340 0.245 0.000 0.269 380 L C -1.521 175.312 176.870 -0.062 0.000 0.967 380 L CA -0.353 54.440 54.840 -0.078 0.000 0.851 380 L CB 1.235 43.210 42.059 -0.140 0.000 1.242 380 L HN 0.888 nan 8.230 nan 0.000 0.404 381 C N 4.878 124.181 119.300 0.006 0.000 2.407 381 C HA 0.790 5.397 4.460 0.245 0.000 0.328 381 C C -0.664 174.331 174.990 0.008 0.000 1.137 381 C CA -0.209 58.816 59.018 0.012 0.000 1.390 381 C CB 0.242 28.100 27.740 0.196 0.000 1.989 381 C HN 0.993 nan 8.230 nan 0.000 0.432 382 E N 4.141 124.291 120.200 -0.082 0.000 2.256 382 E HA 0.556 5.053 4.350 0.245 0.000 0.268 382 E C -1.681 174.865 176.600 -0.090 0.000 0.877 382 E CA -0.435 55.955 56.400 -0.016 0.000 0.757 382 E CB 1.260 30.960 29.700 0.000 0.000 1.183 382 E HN 0.692 nan 8.360 nan 0.000 0.418 383 Y N 1.222 121.547 120.300 0.041 0.000 2.320 383 Y HA 0.527 5.225 4.550 0.248 0.000 0.324 383 Y C 1.044 176.946 175.900 0.003 0.000 1.190 383 Y CA 0.027 58.147 58.100 0.033 0.000 1.215 383 Y CB 1.803 40.295 38.460 0.053 0.000 1.221 383 Y HN 0.618 nan 8.280 nan 0.000 0.486 384 G N 0.425 109.294 108.800 0.115 0.000 2.528 384 G HA2 0.518 4.625 3.960 0.245 0.000 0.289 384 G HA3 0.518 4.625 3.960 0.245 0.000 0.289 384 G C -0.805 174.125 174.900 0.051 0.000 1.192 384 G CA -0.649 44.476 45.100 0.041 0.000 0.921 384 G HN 0.840 nan 8.290 nan 0.000 0.512 385 A N 0.755 123.594 122.820 0.031 0.000 2.425 385 A HA 0.593 5.060 4.320 0.245 0.000 0.249 385 A C -2.071 175.518 177.584 0.008 0.000 1.084 385 A CA -0.955 51.092 52.037 0.018 0.000 0.781 385 A CB 0.027 19.028 19.000 0.001 0.000 1.019 385 A HN 0.457 nan 8.150 nan 0.000 0.490 386 P HA 0.031 nan 4.420 nan 0.000 0.266 386 P C -0.208 177.110 177.300 0.030 0.000 1.195 386 P CA -0.087 63.027 63.100 0.024 0.000 0.768 386 P CB 0.236 31.951 31.700 0.026 0.000 0.838 387 I N 2.703 123.302 120.570 0.049 0.000 2.662 387 I HA 0.051 4.368 4.170 0.245 0.000 0.285 387 I C 1.779 177.932 176.117 0.061 0.000 1.161 387 I CA 1.451 62.792 61.300 0.069 0.000 1.415 387 I CB -0.972 37.100 38.000 0.119 0.000 1.385 387 I HN 0.826 nan 8.210 nan 0.000 0.552 388 G N 4.701 113.532 108.800 0.053 0.000 2.253 388 G HA2 -0.283 3.824 3.960 0.245 0.000 0.209 388 G HA3 -0.283 3.824 3.960 0.245 0.000 0.209 388 G C 0.955 175.871 174.900 0.027 0.000 0.997 388 G CA 0.396 45.521 45.100 0.042 0.000 0.640 388 G HN 0.626 nan 8.290 nan 0.000 0.496 389 S N 0.305 116.017 115.700 0.021 0.000 2.489 389 S HA 0.383 5.000 4.470 0.245 0.000 0.228 389 S C 2.383 176.980 174.600 -0.004 0.000 0.995 389 S CA 1.699 59.903 58.200 0.005 0.000 0.934 389 S CB 0.095 63.294 63.200 -0.002 0.000 0.771 389 S HN 2.430 nan 8.310 nan 0.000 0.522 390 G N 0.470 109.274 108.800 0.007 0.000 2.176 390 G HA2 -0.111 3.995 3.960 0.245 0.000 0.253 390 G HA3 -0.111 3.995 3.960 0.245 0.000 0.253 390 G C 0.406 175.288 174.900 -0.030 0.000 0.979 390 G CA -0.032 45.070 45.100 0.003 0.000 0.641 390 G HN 1.078 nan 8.290 nan 0.000 0.530 391 G N -0.967 107.805 108.800 -0.046 0.000 2.547 391 G HA2 0.573 4.680 3.960 0.245 0.000 0.291 391 G HA3 0.573 4.680 3.960 0.245 0.000 0.291 391 G C -0.115 174.788 174.900 0.004 0.000 1.211 391 G CA -0.728 44.299 45.100 -0.122 0.000 0.950 391 G HN 0.226 nan 8.290 nan 0.000 0.504 392 Y N 0.045 120.353 120.300 0.012 0.000 2.326 392 Y HA 0.362 5.059 4.550 0.245 0.000 0.333 392 Y C 1.383 177.273 175.900 -0.017 0.000 1.240 392 Y CA -1.345 56.758 58.100 0.005 0.000 1.365 392 Y CB 0.754 39.216 38.460 0.003 0.000 1.289 392 Y HN 0.551 nan 8.280 nan 0.000 0.548 393 S N 0.408 116.192 115.700 0.140 0.000 2.614 393 S HA 0.483 5.100 4.470 0.245 0.000 0.265 393 S C 1.177 175.786 174.600 0.014 0.000 1.303 393 S CA -0.377 57.821 58.200 -0.004 0.000 1.000 393 S CB 1.237 64.380 63.200 -0.095 0.000 0.935 393 S HN 0.829 nan 8.310 nan 0.000 0.551 394 A N 1.422 124.221 122.820 -0.036 0.000 1.908 394 A HA -0.110 4.357 4.320 0.245 0.000 0.218 394 A C 2.105 179.652 177.584 -0.062 0.000 1.181 394 A CA 2.020 54.036 52.037 -0.034 0.000 0.627 394 A CB -0.992 17.966 19.000 -0.069 0.000 0.818 394 A HN 0.900 nan 8.150 nan 0.000 0.445 395 M N 0.354 119.905 119.600 -0.081 0.000 2.067 395 M HA -0.054 4.573 4.480 0.245 0.000 0.260 395 M C 2.180 178.436 176.300 -0.073 0.000 1.069 395 M CA 1.913 57.161 55.300 -0.085 0.000 1.117 395 M CB -0.794 31.781 32.600 -0.042 0.000 1.334 395 M HN 0.370 nan 8.290 nan 0.000 0.407 396 A N -0.154 122.642 122.820 -0.041 0.000 1.908 396 A HA -0.237 4.229 4.320 0.245 0.000 0.218 396 A C 2.288 179.760 177.584 -0.186 0.000 1.181 396 A CA 2.231 54.223 52.037 -0.075 0.000 0.627 396 A CB -0.911 18.063 19.000 -0.044 0.000 0.818 396 A HN 0.644 nan 8.150 nan 0.000 0.445 397 K N -0.229 120.088 120.400 -0.138 0.000 2.002 397 K HA -0.053 4.414 4.320 0.245 0.000 0.209 397 K C 1.693 178.209 176.600 -0.139 0.000 1.048 397 K CA 1.538 57.743 56.287 -0.137 0.000 0.930 397 K CB -0.334 32.211 32.500 0.075 0.000 0.714 397 K HN 0.457 nan 8.250 nan 0.000 0.438 398 L N 0.790 121.949 121.223 -0.106 0.000 2.551 398 L HA -0.069 4.418 4.340 0.245 0.000 0.228 398 L C 1.860 178.647 176.870 -0.138 0.000 1.153 398 L CA 0.068 54.840 54.840 -0.114 0.000 0.851 398 L CB 0.152 42.145 42.059 -0.109 0.000 0.959 398 L HN 0.074 nan 8.230 nan 0.000 0.451 399 V N -0.993 118.831 119.914 -0.149 0.000 2.743 399 V HA 0.119 4.386 4.120 0.245 0.000 0.237 399 V C 2.460 178.465 176.094 -0.149 0.000 1.113 399 V CA 1.257 63.470 62.300 -0.146 0.000 1.141 399 V CB -0.409 31.335 31.823 -0.130 0.000 0.873 399 V HN 0.381 nan 8.190 nan 0.000 0.486 400 G N 0.238 108.933 108.800 -0.174 0.000 2.422 400 G HA2 -0.172 3.935 3.960 0.245 0.000 0.218 400 G HA3 -0.172 3.935 3.960 0.245 0.000 0.218 400 G C 1.594 176.351 174.900 -0.239 0.000 1.146 400 G CA 1.451 46.430 45.100 -0.202 0.000 0.769 400 G HN 0.335 nan 8.290 nan 0.000 0.547 401 V N 1.616 121.357 119.914 -0.288 0.000 2.323 401 V HA -0.054 4.213 4.120 0.245 0.000 0.244 401 V C 0.253 176.159 176.094 -0.312 0.000 1.041 401 V CA 1.827 63.896 62.300 -0.385 0.000 1.025 401 V CB -0.853 30.650 31.823 -0.533 0.000 0.656 401 V HN 0.245 nan 8.190 nan 0.000 0.451 402 P HA -0.156 nan 4.420 nan 0.000 0.216 402 P C 2.007 179.218 177.300 -0.148 0.000 1.150 402 P CA 1.527 64.534 63.100 -0.155 0.000 0.837 402 P CB -0.173 31.467 31.700 -0.100 0.000 0.786 403 C N -0.198 119.017 119.300 -0.141 0.000 2.436 403 C HA -0.092 4.514 4.460 0.245 0.000 0.277 403 C C 2.816 177.730 174.990 -0.127 0.000 1.241 403 C CA 1.639 60.588 59.018 -0.115 0.000 1.721 403 C CB -1.658 26.022 27.740 -0.100 0.000 2.043 403 C HN 0.213 nan 8.230 nan 0.000 0.472 404 A N -0.129 122.598 122.820 -0.154 0.000 1.940 404 A HA -0.074 4.392 4.320 0.245 0.000 0.219 404 A C 2.334 179.808 177.584 -0.183 0.000 1.176 404 A CA 2.307 54.258 52.037 -0.144 0.000 0.631 404 A CB -0.862 18.049 19.000 -0.148 0.000 0.814 404 A HN 0.511 nan 8.150 nan 0.000 0.446 405 V N -0.232 119.530 119.914 -0.253 0.000 2.343 405 V HA -0.235 4.032 4.120 0.245 0.000 0.247 405 V C 3.042 178.836 176.094 -0.500 0.000 1.051 405 V CA 1.870 63.920 62.300 -0.418 0.000 1.036 405 V CB -1.206 30.375 31.823 -0.403 0.000 0.654 405 V HN 0.620 nan 8.190 nan 0.000 0.451 406 A N -0.255 122.415 122.820 -0.251 0.000 1.902 406 A HA -0.160 4.307 4.320 0.245 0.000 0.217 406 A C 2.410 179.965 177.584 -0.049 0.000 1.181 406 A CA 2.040 54.020 52.037 -0.096 0.000 0.623 406 A CB -0.688 18.287 19.000 -0.041 0.000 0.818 406 A HN 0.324 nan 8.150 nan 0.000 0.443 407 V N 0.179 120.049 119.914 -0.072 0.000 2.287 407 V HA -0.304 3.963 4.120 0.245 0.000 0.248 407 V C 2.469 178.559 176.094 -0.006 0.000 1.053 407 V CA 2.481 64.764 62.300 -0.028 0.000 1.027 407 V CB -0.671 31.132 31.823 -0.033 0.000 0.646 407 V HN 0.576 nan 8.190 nan 0.000 0.447 408 K N -0.860 119.508 120.400 -0.054 0.000 2.097 408 K HA -0.135 4.332 4.320 0.245 0.000 0.206 408 K C 2.052 178.741 176.600 0.148 0.000 1.049 408 K CA 1.406 57.693 56.287 0.000 0.000 0.933 408 K CB -0.264 32.194 32.500 -0.070 0.000 0.717 408 K HN 0.316 nan 8.250 nan 0.000 0.442 409 F N 0.517 120.463 119.950 -0.007 0.000 2.259 409 F HA -0.106 4.568 4.527 0.244 0.000 0.298 409 F C 2.210 177.982 175.800 -0.048 0.000 1.088 409 F CA 0.391 58.379 58.000 -0.020 0.000 1.358 409 F CB -0.798 38.191 39.000 -0.019 0.000 1.040 409 F HN -0.242 nan 8.300 nan 0.000 0.505 410 V N 0.008 119.997 119.914 0.125 0.000 2.379 410 V HA -0.249 4.017 4.120 0.245 0.000 0.245 410 V C 2.502 178.570 176.094 -0.044 0.000 1.044 410 V CA 1.246 63.525 62.300 -0.035 0.000 1.036 410 V CB -0.695 31.076 31.823 -0.086 0.000 0.664 410 V HN 0.233 nan 8.190 nan 0.000 0.453 411 L N 1.078 122.328 121.223 0.044 0.000 2.046 411 L HA -0.160 4.327 4.340 0.245 0.000 0.208 411 L C 2.126 179.039 176.870 0.071 0.000 1.077 411 L CA 1.936 56.822 54.840 0.077 0.000 0.747 411 L CB -0.653 41.455 42.059 0.081 0.000 0.896 411 L HN 0.571 nan 8.230 nan 0.000 0.432 412 D N -1.084 119.365 120.400 0.082 0.000 2.339 412 D HA 0.067 4.854 4.640 0.245 0.000 0.217 412 D C 1.392 177.710 176.300 0.030 0.000 1.050 412 D CA 0.685 54.726 54.000 0.067 0.000 0.856 412 D CB 0.393 41.249 40.800 0.095 0.000 0.922 412 D HN 0.267 nan 8.370 nan 0.000 0.518 413 G N -0.482 108.323 108.800 0.008 0.000 2.176 413 G HA2 -0.366 3.740 3.960 0.245 0.000 0.253 413 G HA3 -0.366 3.740 3.960 0.245 0.000 0.253 413 G C 1.255 176.115 174.900 -0.067 0.000 0.979 413 G CA 0.616 45.698 45.100 -0.030 0.000 0.641 413 G HN 0.353 nan 8.290 nan 0.000 0.530 414 T N 0.387 114.885 114.554 -0.092 0.000 2.759 414 T HA 0.075 4.571 4.350 0.245 0.000 0.269 414 T C 1.261 175.849 174.700 -0.186 0.000 1.042 414 T CA 1.303 63.258 62.100 -0.242 0.000 1.140 414 T CB 0.032 68.528 68.868 -0.620 0.000 0.864 414 T HN 0.474 nan 8.240 nan 0.000 0.455 415 I N 1.876 122.395 120.570 -0.085 0.000 2.330 415 I HA 0.202 4.518 4.170 0.245 0.000 0.286 415 I C 0.657 176.727 176.117 -0.079 0.000 1.025 415 I CA -0.310 60.956 61.300 -0.056 0.000 1.197 415 I CB 1.551 39.558 38.000 0.012 0.000 1.358 415 I HN 0.128 nan 8.210 nan 0.000 0.467 416 S N 1.470 117.126 115.700 -0.074 0.000 2.604 416 S HA 0.178 4.795 4.470 0.245 0.000 0.235 416 S C 0.334 174.905 174.600 -0.049 0.000 1.043 416 S CA -0.525 57.632 58.200 -0.071 0.000 0.997 416 S CB 0.063 63.232 63.200 -0.052 0.000 0.956 416 S HN 0.455 nan 8.310 nan 0.000 0.535 417 D N 3.325 123.700 120.400 -0.042 0.000 2.472 417 D HA 0.241 5.028 4.640 0.245 0.000 0.237 417 D C 0.281 176.571 176.300 -0.017 0.000 1.141 417 D CA 0.444 54.428 54.000 -0.026 0.000 0.875 417 D CB 0.497 41.282 40.800 -0.025 0.000 1.192 417 D HN 0.111 nan 8.370 nan 0.000 0.450 418 R N 0.932 121.433 120.500 0.001 0.000 2.573 418 R HA 0.777 5.264 4.340 0.245 0.000 0.272 418 R C 0.870 177.181 176.300 0.018 0.000 1.009 418 R CA -0.702 55.411 56.100 0.021 0.000 1.059 418 R CB 0.752 31.074 30.300 0.037 0.000 1.112 418 R HN 0.676 nan 8.270 nan 0.000 0.517 419 G N -0.614 108.203 108.800 0.030 0.000 2.526 419 G HA2 -0.209 3.898 3.960 0.245 0.000 0.250 419 G HA3 -0.209 3.898 3.960 0.245 0.000 0.250 419 G C -1.335 173.577 174.900 0.020 0.000 1.289 419 G CA -0.644 44.470 45.100 0.023 0.000 0.947 419 G HN 0.376 nan 8.290 nan 0.000 0.517 420 V N 1.644 121.567 119.914 0.014 0.000 2.389 420 V HA 0.537 4.803 4.120 0.245 0.000 0.264 420 V C 0.883 176.977 176.094 0.000 0.000 1.049 420 V CA 0.045 62.352 62.300 0.011 0.000 0.932 420 V CB 0.100 31.932 31.823 0.016 0.000 1.011 420 V HN 0.647 nan 8.190 nan 0.000 0.475 421 L N 4.124 125.344 121.223 -0.004 0.000 2.271 421 L HA 1.055 5.541 4.340 0.245 0.000 0.265 421 L C 0.085 176.947 176.870 -0.013 0.000 1.013 421 L CA -0.788 54.045 54.840 -0.012 0.000 0.820 421 L CB 1.771 43.822 42.059 -0.013 0.000 1.352 421 L HN 0.620 nan 8.230 nan 0.000 0.443 422 A N -0.270 122.537 122.820 -0.021 0.000 2.609 422 A HA 0.771 5.238 4.320 0.245 0.000 0.291 422 A C -2.750 174.821 177.584 -0.021 0.000 1.096 422 A CA -1.295 50.729 52.037 -0.022 0.000 0.684 422 A CB 1.493 20.462 19.000 -0.052 0.000 1.282 422 A HN 0.455 nan 8.150 nan 0.000 0.412 423 P HA 0.219 nan 4.420 nan 0.000 0.249 423 P C -0.181 177.112 177.300 -0.012 0.000 1.737 423 P CA 0.373 63.486 63.100 0.021 0.000 1.128 423 P CB -0.049 31.704 31.700 0.089 0.000 1.942 424 M N -0.004 119.577 119.600 -0.030 0.000 2.496 424 M HA 0.207 4.834 4.480 0.245 0.000 0.330 424 M C -0.020 176.266 176.300 -0.024 0.000 1.133 424 M CA 0.130 55.414 55.300 -0.026 0.000 0.964 424 M CB -0.205 32.368 32.600 -0.045 0.000 1.401 424 M HN 0.090 nan 8.290 nan 0.000 0.520 425 N N 0.320 119.002 118.700 -0.030 0.000 2.336 425 N HA 0.168 5.055 4.740 0.245 0.000 0.290 425 N C 0.602 176.084 175.510 -0.046 0.000 1.058 425 N CA 0.256 53.285 53.050 -0.036 0.000 0.865 425 N CB 1.794 40.261 38.487 -0.034 0.000 1.581 425 N HN 0.061 nan 8.380 nan 0.000 0.480 426 S N 2.863 118.529 115.700 -0.056 0.000 2.440 426 S HA -0.193 4.424 4.470 0.245 0.000 0.238 426 S C 1.607 176.170 174.600 -0.063 0.000 1.010 426 S CA 1.123 59.282 58.200 -0.067 0.000 0.972 426 S CB -0.090 63.069 63.200 -0.070 0.000 0.774 426 S HN 0.735 nan 8.310 nan 0.000 0.501 427 K N 1.687 122.052 120.400 -0.058 0.000 2.103 427 K HA -0.110 4.356 4.320 0.245 0.000 0.207 427 K C 2.055 178.607 176.600 -0.080 0.000 1.048 427 K CA 1.901 58.148 56.287 -0.066 0.000 0.930 427 K CB -0.343 32.122 32.500 -0.059 0.000 0.716 427 K HN 0.793 nan 8.250 nan 0.000 0.444 428 I N -3.796 116.738 120.570 -0.061 0.000 4.032 428 I HA 0.125 4.442 4.170 0.245 0.000 0.313 428 I C 1.016 177.129 176.117 -0.007 0.000 1.272 428 I CA -0.115 61.154 61.300 -0.052 0.000 1.307 428 I CB -0.076 37.911 38.000 -0.021 0.000 1.155 428 I HN -0.119 nan 8.210 nan 0.000 0.431 429 N N 2.275 120.963 118.700 -0.020 0.000 2.188 429 N HA -0.154 4.733 4.740 0.245 0.000 0.184 429 N C 1.351 176.840 175.510 -0.035 0.000 1.018 429 N CA 1.697 54.735 53.050 -0.021 0.000 0.858 429 N CB -0.315 38.137 38.487 -0.058 0.000 0.989 429 N HN 0.396 nan 8.380 nan 0.000 0.426 430 D N 0.128 120.496 120.400 -0.054 0.000 2.084 430 D HA -0.061 4.726 4.640 0.245 0.000 0.194 430 D C -0.642 175.657 176.300 -0.002 0.000 0.990 430 D CA 1.148 55.116 54.000 -0.052 0.000 0.826 430 D CB -1.518 39.245 40.800 -0.061 0.000 0.971 430 D HN 0.269 nan 8.370 nan 0.000 0.453 431 P HA -0.072 nan 4.420 nan 0.000 0.216 431 P C 1.783 179.268 177.300 0.308 0.000 1.150 431 P CA 0.751 63.867 63.100 0.027 0.000 0.837 431 P CB 0.036 31.570 31.700 -0.277 0.000 0.786 432 L N -1.913 119.509 121.223 0.330 0.000 1.994 432 L HA -0.191 4.296 4.340 0.245 0.000 0.208 432 L C 2.583 179.565 176.870 0.187 0.000 1.071 432 L CA 1.716 56.755 54.840 0.331 0.000 0.745 432 L CB -0.769 41.412 42.059 0.204 0.000 0.892 432 L HN -0.027 nan 8.230 nan 0.000 0.431 433 M N -0.709 118.954 119.600 0.105 0.000 2.117 433 M HA -0.250 4.377 4.480 0.245 0.000 0.262 433 M C 2.395 178.777 176.300 0.136 0.000 1.065 433 M CA 1.649 57.003 55.300 0.091 0.000 1.114 433 M CB -0.391 32.159 32.600 -0.085 0.000 1.361 433 M HN 0.170 nan 8.290 nan 0.000 0.408 434 K N 0.534 121.005 120.400 0.118 0.000 2.026 434 K HA -0.245 4.222 4.320 0.245 0.000 0.208 434 K C 1.868 178.555 176.600 0.145 0.000 1.048 434 K CA 1.916 58.273 56.287 0.117 0.000 0.929 434 K CB -0.030 32.525 32.500 0.091 0.000 0.713 434 K HN 0.124 nan 8.250 nan 0.000 0.439 435 E N 0.989 121.307 120.200 0.197 0.000 2.051 435 E HA -0.153 4.344 4.350 0.245 0.000 0.192 435 E C 2.038 178.771 176.600 0.220 0.000 0.991 435 E CA 1.318 57.834 56.400 0.193 0.000 0.799 435 E CB -0.259 29.565 29.700 0.206 0.000 0.748 435 E HN 0.343 nan 8.360 nan 0.000 0.449 436 L N 0.368 121.730 121.223 0.233 0.000 2.046 436 L HA -0.185 4.301 4.340 0.245 0.000 0.208 436 L C 2.724 179.744 176.870 0.249 0.000 1.077 436 L CA 1.790 56.798 54.840 0.281 0.000 0.747 436 L CB -0.520 41.647 42.059 0.179 0.000 0.896 436 L HN 0.166 nan 8.230 nan 0.000 0.432 437 K N 0.547 121.061 120.400 0.189 0.000 1.973 437 K HA -0.176 4.290 4.320 0.245 0.000 0.210 437 K C 1.973 178.632 176.600 0.097 0.000 1.045 437 K CA 1.536 57.913 56.287 0.149 0.000 0.937 437 K CB -0.041 32.550 32.500 0.153 0.000 0.721 437 K HN 0.248 nan 8.250 nan 0.000 0.438 438 E N 0.268 120.512 120.200 0.073 0.000 2.077 438 E HA -0.205 4.292 4.350 0.245 0.000 0.193 438 E C 2.029 178.603 176.600 -0.044 0.000 0.989 438 E CA 1.284 57.697 56.400 0.023 0.000 0.800 438 E CB 0.068 29.783 29.700 0.025 0.000 0.746 438 E HN 0.248 nan 8.360 nan 0.000 0.452 439 K N -0.542 119.794 120.400 -0.106 0.000 2.284 439 K HA -0.016 4.451 4.320 0.245 0.000 0.198 439 K C 0.752 176.998 176.600 -0.590 0.000 1.048 439 K CA 0.620 56.675 56.287 -0.386 0.000 0.987 439 K CB 0.378 32.538 32.500 -0.568 0.000 0.800 439 K HN 0.114 nan 8.250 nan 0.000 0.486 440 Y N -1.425 118.898 120.300 0.038 0.000 2.527 440 Y HA 0.280 4.978 4.550 0.245 0.000 0.247 440 Y C 0.961 176.886 175.900 0.041 0.000 1.138 440 Y CA -0.030 58.095 58.100 0.041 0.000 1.228 440 Y CB 1.596 40.081 38.460 0.043 0.000 1.252 440 Y HN 0.152 nan 8.280 nan 0.000 0.531 441 G N 1.594 110.476 108.800 0.136 0.000 2.160 441 G HA2 -0.310 3.797 3.960 0.245 0.000 0.251 441 G HA3 -0.310 3.797 3.960 0.245 0.000 0.251 441 G C -0.049 174.913 174.900 0.103 0.000 1.008 441 G CA 0.170 45.329 45.100 0.099 0.000 0.724 441 G HN 0.348 nan 8.290 nan 0.000 0.514 442 I N 1.088 121.739 120.570 0.135 0.000 2.325 442 I HA 0.567 4.884 4.170 0.245 0.000 0.291 442 I C 0.427 176.591 176.117 0.078 0.000 1.019 442 I CA -0.148 61.208 61.300 0.092 0.000 1.302 442 I CB 1.062 39.121 38.000 0.099 0.000 1.401 442 I HN 0.548 nan 8.210 nan 0.000 0.485 443 E N 4.768 124.950 120.200 -0.031 0.000 2.403 443 E HA 0.354 4.850 4.350 0.245 0.000 0.280 443 E C -1.938 174.404 176.600 -0.431 0.000 1.101 443 E CA -0.977 55.309 56.400 -0.190 0.000 0.856 443 E CB 1.135 30.835 29.700 -0.001 0.000 1.303 443 E HN 0.409 nan 8.360 nan 0.000 0.441 444 C N 1.463 120.164 119.300 -0.999 0.000 2.319 444 C HA 0.495 5.101 4.460 0.245 0.000 0.335 444 C C -0.285 174.542 174.990 -0.271 0.000 1.274 444 C CA -0.572 58.086 59.018 -0.600 0.000 1.806 444 C CB 0.081 27.430 27.740 -0.652 0.000 2.329 444 C HN 0.496 nan 8.230 nan 0.000 0.524 445 K N 2.515 122.870 120.400 -0.075 0.000 2.227 445 K HA 0.339 4.806 4.320 0.245 0.000 0.280 445 K C 0.016 176.664 176.600 0.080 0.000 1.041 445 K CA -0.046 56.254 56.287 0.022 0.000 0.905 445 K CB 1.164 33.685 32.500 0.034 0.000 1.068 445 K HN 0.680 nan 8.250 nan 0.000 0.470 446 E N 2.205 122.465 120.200 0.100 0.000 2.318 446 E HA 0.243 4.740 4.350 0.245 0.000 0.265 446 E C -0.598 176.063 176.600 0.102 0.000 1.069 446 E CA -0.468 56.003 56.400 0.119 0.000 0.893 446 E CB 1.250 31.009 29.700 0.099 0.000 1.076 446 E HN 0.303 nan 8.360 nan 0.000 0.414 447 K N 0.703 121.172 120.400 0.115 0.000 2.583 447 K HA 0.178 4.644 4.320 0.245 0.000 0.260 447 K C -1.868 174.795 176.600 0.106 0.000 0.931 447 K CA -0.474 55.873 56.287 0.101 0.000 0.849 447 K CB 1.622 34.188 32.500 0.110 0.000 1.347 447 K HN 0.276 nan 8.250 nan 0.000 0.425 448 V N 4.829 124.793 119.914 0.084 0.000 2.389 448 V HA 0.081 4.348 4.120 0.245 0.000 0.264 448 V C 1.063 177.207 176.094 0.084 0.000 1.049 448 V CA -0.334 62.015 62.300 0.082 0.000 0.932 448 V CB 1.059 32.918 31.823 0.060 0.000 1.011 448 V HN 0.685 nan 8.190 nan 0.000 0.475 449 V N 3.928 123.899 119.914 0.096 0.000 2.951 449 V HA 0.337 4.604 4.120 0.245 0.000 0.255 449 V C 0.936 177.074 176.094 0.073 0.000 1.088 449 V CA 1.511 63.866 62.300 0.091 0.000 1.109 449 V CB -0.245 31.639 31.823 0.102 0.000 0.724 449 V HN 0.970 nan 8.190 nan 0.000 0.471 450 A N 0.000 122.861 122.820 0.069 0.000 2.254 450 A HA 0.000 4.467 4.320 0.245 0.000 0.244 450 A CA 0.000 52.070 52.037 0.055 0.000 0.836 450 A CB 0.000 19.030 19.000 0.050 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486