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_B 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 4.467 119.015 114.554 -0.010 0.000 2.817 3 T HA 0.231 4.582 4.350 0.001 0.000 0.295 3 T C 0.424 175.119 174.700 -0.009 0.000 0.958 3 T CA 0.278 62.365 62.100 -0.021 0.000 1.157 3 T CB 0.157 69.004 68.868 -0.034 0.000 0.898 3 T HN 0.467 nan 8.240 nan 0.000 0.536 4 K N 2.214 122.613 120.400 -0.002 0.000 2.118 4 K HA 0.505 4.826 4.320 0.001 0.000 0.264 4 K C 0.173 176.792 176.600 0.032 0.000 1.000 4 K CA -0.408 55.893 56.287 0.023 0.000 0.929 4 K CB 1.612 34.132 32.500 0.035 0.000 1.021 4 K HN 0.525 nan 8.250 nan 0.000 0.463 5 S N 0.809 116.549 115.700 0.068 0.000 2.538 5 S HA 0.586 5.057 4.470 0.001 0.000 0.288 5 S C -1.288 173.440 174.600 0.214 0.000 1.108 5 S CA -0.699 57.581 58.200 0.132 0.000 0.971 5 S CB 1.010 64.257 63.200 0.078 0.000 1.041 5 S HN 0.196 nan 8.310 nan 0.000 0.483 6 V N 4.706 124.747 119.914 0.211 0.000 2.588 6 V HA 0.540 4.661 4.120 0.001 0.000 0.304 6 V C -0.816 175.184 176.094 -0.157 0.000 1.042 6 V CA -0.838 61.506 62.300 0.073 0.000 0.877 6 V CB 1.710 33.553 31.823 0.033 0.000 0.996 6 V HN 0.816 nan 8.190 nan 0.000 0.425 7 L N 5.885 126.870 121.223 -0.397 0.000 2.255 7 L HA 0.566 4.906 4.340 0.001 0.000 0.289 7 L C -0.186 176.553 176.870 -0.217 0.000 1.046 7 L CA 0.143 54.646 54.840 -0.562 0.000 0.816 7 L CB 0.892 42.569 42.059 -0.637 0.000 1.197 7 L HN 0.802 nan 8.230 nan 0.000 0.427 8 M N 6.454 125.966 119.600 -0.147 0.000 2.063 8 M HA 0.378 4.859 4.480 0.001 0.000 0.348 8 M C -1.454 174.810 176.300 -0.059 0.000 1.180 8 M CA -0.397 54.859 55.300 -0.072 0.000 1.059 8 M CB 0.388 32.962 32.600 -0.044 0.000 1.544 8 M HN 0.548 nan 8.290 nan 0.000 0.447 9 L N 5.928 127.129 121.223 -0.038 0.000 2.281 9 L HA 0.723 5.064 4.340 0.001 0.000 0.285 9 L C 0.613 177.482 176.870 -0.002 0.000 1.074 9 L CA -0.201 54.622 54.840 -0.028 0.000 0.817 9 L CB 0.661 42.712 42.059 -0.012 0.000 1.168 9 L HN 1.000 nan 8.230 nan 0.000 0.434 10 G N 2.171 110.962 108.800 -0.015 0.000 2.617 10 G HA2 -0.018 3.942 3.960 0.001 0.000 0.686 10 G HA3 -0.018 3.942 3.960 0.001 0.000 0.686 10 G C -0.205 174.692 174.900 -0.006 0.000 1.214 10 G CA -0.249 44.852 45.100 0.002 0.000 0.796 10 G HN 0.789 nan 8.290 nan 0.000 0.654 11 S N -0.036 115.657 115.700 -0.011 0.000 3.101 11 S HA 0.609 5.080 4.470 0.001 0.000 0.252 11 S C 1.095 175.673 174.600 -0.037 0.000 0.920 11 S CA 0.844 59.031 58.200 -0.021 0.000 1.158 11 S CB 0.272 63.455 63.200 -0.029 0.000 1.125 11 S HN 2.100 nan 8.310 nan 0.000 0.608 12 G N 1.259 110.047 108.800 -0.020 0.000 2.504 12 G HA2 0.480 4.440 3.960 0.001 0.000 0.257 12 G HA3 0.480 4.440 3.960 0.001 0.000 0.257 12 G C 0.509 175.400 174.900 -0.015 0.000 1.451 12 G CA -0.711 44.352 45.100 -0.062 0.000 1.059 12 G HN 0.144 nan 8.290 nan 0.000 0.550 13 F N -0.023 119.971 119.950 0.073 0.000 2.048 13 F HA -0.230 4.297 4.527 0.001 0.000 0.296 13 F C 2.867 178.697 175.800 0.050 0.000 1.109 13 F CA 2.420 60.473 58.000 0.089 0.000 1.214 13 F CB -0.802 38.294 39.000 0.159 0.000 0.963 13 F HN 0.119 nan 8.300 nan 0.000 0.491 14 V N -2.320 117.744 119.914 0.251 0.000 3.623 14 V HA 0.011 4.132 4.120 0.001 0.000 0.271 14 V C 1.781 177.871 176.094 -0.006 0.000 1.248 14 V CA 1.216 63.569 62.300 0.089 0.000 1.156 14 V CB -1.246 30.620 31.823 0.072 0.000 0.870 14 V HN 0.507 nan 8.190 nan 0.000 0.453 15 T N -1.320 113.240 114.554 0.009 0.000 2.896 15 T HA -0.126 4.224 4.350 0.001 0.000 0.263 15 T C 1.958 176.620 174.700 -0.063 0.000 1.050 15 T CA 1.217 63.301 62.100 -0.026 0.000 1.140 15 T CB -0.371 68.494 68.868 -0.005 0.000 0.877 15 T HN 0.442 nan 8.240 nan 0.000 0.457 16 R N 2.768 123.230 120.500 -0.063 0.000 2.096 16 R HA 0.009 4.349 4.340 0.001 0.000 0.240 16 R C -0.806 175.406 176.300 -0.146 0.000 1.139 16 R CA 1.568 57.636 56.100 -0.054 0.000 0.952 16 R CB -1.641 28.670 30.300 0.018 0.000 0.854 16 R HN 0.371 nan 8.270 nan 0.000 0.436 17 P HA -0.031 nan 4.420 nan 0.000 0.216 17 P C 0.925 178.091 177.300 -0.223 0.000 1.153 17 P CA 1.712 64.464 63.100 -0.581 0.000 0.848 17 P CB -0.085 31.063 31.700 -0.920 0.000 0.787 18 T N 0.069 114.515 114.554 -0.180 0.000 2.746 18 T HA -0.148 4.202 4.350 0.001 0.000 0.267 18 T C 1.679 176.349 174.700 -0.050 0.000 1.039 18 T CA 1.055 63.089 62.100 -0.110 0.000 1.142 18 T CB -0.958 67.856 68.868 -0.090 0.000 0.866 18 T HN 0.003 nan 8.240 nan 0.000 0.444 19 L N 1.591 122.795 121.223 -0.032 0.000 2.017 19 L HA -0.081 4.260 4.340 0.001 0.000 0.208 19 L C 1.847 178.742 176.870 0.043 0.000 1.073 19 L CA 1.886 56.732 54.840 0.010 0.000 0.745 19 L CB -0.766 41.302 42.059 0.015 0.000 0.894 19 L HN 0.053 nan 8.230 nan 0.000 0.432 20 D N -0.696 119.739 120.400 0.059 0.000 2.092 20 D HA -0.176 4.465 4.640 0.001 0.000 0.193 20 D C 2.334 178.700 176.300 0.111 0.000 0.994 20 D CA 1.825 55.893 54.000 0.113 0.000 0.828 20 D CB -0.449 40.477 40.800 0.209 0.000 0.963 20 D HN 0.265 nan 8.370 nan 0.000 0.450 21 V N 1.064 121.031 119.914 0.088 0.000 2.287 21 V HA -0.227 3.894 4.120 0.001 0.000 0.248 21 V C 2.657 178.796 176.094 0.074 0.000 1.053 21 V CA 1.247 63.604 62.300 0.095 0.000 1.027 21 V CB -0.520 31.319 31.823 0.027 0.000 0.646 21 V HN 0.202 nan 8.190 nan 0.000 0.447 22 L N 0.471 121.720 121.223 0.043 0.000 2.017 22 L HA -0.163 4.177 4.340 0.001 0.000 0.208 22 L C 2.829 179.739 176.870 0.067 0.000 1.073 22 L CA 2.167 57.032 54.840 0.042 0.000 0.745 22 L CB -1.251 40.823 42.059 0.025 0.000 0.894 22 L HN 0.582 nan 8.230 nan 0.000 0.432 23 T N -4.349 110.262 114.554 0.095 0.000 2.915 23 T HA -0.149 4.201 4.350 0.001 0.000 0.269 23 T C 1.429 176.239 174.700 0.184 0.000 1.071 23 T CA 1.110 63.305 62.100 0.159 0.000 1.132 23 T CB -0.333 68.638 68.868 0.171 0.000 0.878 23 T HN 0.156 nan 8.240 nan 0.000 0.479 24 D N 1.303 121.783 120.400 0.133 0.000 2.310 24 D HA 0.062 4.703 4.640 0.001 0.000 0.212 24 D C 1.779 178.138 176.300 0.100 0.000 0.965 24 D CA 0.556 54.629 54.000 0.122 0.000 0.879 24 D CB -0.163 40.705 40.800 0.113 0.000 0.921 24 D HN 0.416 nan 8.370 nan 0.000 0.510 25 S N -1.099 114.649 115.700 0.081 0.000 2.575 25 S HA 0.279 4.749 4.470 0.001 0.000 0.215 25 S C 1.519 176.126 174.600 0.012 0.000 0.966 25 S CA 0.419 58.650 58.200 0.051 0.000 0.911 25 S CB 0.870 64.100 63.200 0.049 0.000 0.780 25 S HN 0.385 nan 8.310 nan 0.000 0.514 26 G N 1.719 110.512 108.800 -0.012 0.000 2.143 26 G HA2 -0.241 3.720 3.960 0.001 0.000 0.249 26 G HA3 -0.241 3.720 3.960 0.001 0.000 0.249 26 G C 0.014 174.777 174.900 -0.228 0.000 0.981 26 G CA -0.195 44.792 45.100 -0.188 0.000 0.665 26 G HN 0.512 nan 8.290 nan 0.000 0.528 27 I N 1.012 121.526 120.570 -0.094 0.000 2.342 27 I HA 0.253 4.424 4.170 0.001 0.000 0.291 27 I C 0.840 176.943 176.117 -0.023 0.000 1.010 27 I CA -0.519 60.753 61.300 -0.047 0.000 1.308 27 I CB 1.039 39.043 38.000 0.008 0.000 1.400 27 I HN -0.048 nan 8.210 nan 0.000 0.488 28 K N 5.180 125.574 120.400 -0.010 0.000 2.350 28 K HA 0.443 4.763 4.320 0.001 0.000 0.279 28 K C -0.939 175.723 176.600 0.103 0.000 1.027 28 K CA -0.308 56.018 56.287 0.064 0.000 0.969 28 K CB 1.317 33.854 32.500 0.061 0.000 0.954 28 K HN 0.313 nan 8.250 nan 0.000 0.474 29 V N 2.496 122.478 119.914 0.113 0.000 2.577 29 V HA 0.171 4.291 4.120 0.001 0.000 0.303 29 V C -0.389 175.752 176.094 0.077 0.000 1.042 29 V CA -0.890 61.459 62.300 0.082 0.000 0.872 29 V CB 2.062 33.916 31.823 0.052 0.000 0.998 29 V HN 0.748 nan 8.190 nan 0.000 0.423 30 T N 4.324 118.907 114.554 0.049 0.000 2.749 30 T HA 0.461 4.811 4.350 0.001 0.000 0.287 30 T C -0.154 174.529 174.700 -0.028 0.000 0.970 30 T CA -0.244 61.881 62.100 0.042 0.000 0.980 30 T CB 1.287 70.212 68.868 0.095 0.000 0.924 30 T HN 0.365 nan 8.240 nan 0.000 0.456 31 V N 3.450 123.361 119.914 -0.005 0.000 2.364 31 V HA 0.707 4.828 4.120 0.001 0.000 0.272 31 V C 0.253 176.333 176.094 -0.023 0.000 1.036 31 V CA -0.596 61.693 62.300 -0.018 0.000 0.880 31 V CB 0.698 32.517 31.823 -0.006 0.000 0.991 31 V HN 1.049 nan 8.190 nan 0.000 0.460 32 A N 4.932 127.729 122.820 -0.038 0.000 2.393 32 A HA 0.934 5.255 4.320 0.001 0.000 0.306 32 A C -0.433 177.122 177.584 -0.049 0.000 1.050 32 A CA -0.295 51.717 52.037 -0.041 0.000 0.724 32 A CB 1.618 20.589 19.000 -0.048 0.000 1.248 32 A HN 1.442 nan 8.150 nan 0.000 0.424 33 C N 0.325 119.595 119.300 -0.051 0.000 3.284 33 C HA 0.628 5.089 4.460 0.001 0.000 0.348 33 C C 1.167 176.119 174.990 -0.063 0.000 1.448 33 C CA -0.747 58.232 59.018 -0.064 0.000 1.223 33 C CB 0.671 28.380 27.740 -0.052 0.000 1.588 33 C HN 1.029 nan 8.230 nan 0.000 0.451 34 R N 0.412 120.869 120.500 -0.072 0.000 2.073 34 R HA 0.033 4.374 4.340 0.001 0.000 0.234 34 R C 0.591 176.865 176.300 -0.043 0.000 1.134 34 R CA 1.699 57.762 56.100 -0.061 0.000 0.952 34 R CB -0.534 29.727 30.300 -0.065 0.000 0.850 34 R HN 0.845 nan 8.270 nan 0.000 0.433 35 T N 2.547 117.077 114.554 -0.040 0.000 2.776 35 T HA 0.052 4.402 4.350 0.001 0.000 0.292 35 T C 1.063 175.746 174.700 -0.028 0.000 0.921 35 T CA -0.238 61.843 62.100 -0.032 0.000 1.038 35 T CB 1.009 69.857 68.868 -0.033 0.000 0.910 35 T HN 0.054 nan 8.240 nan 0.000 0.536 36 L N 3.574 124.783 121.223 -0.023 0.000 2.043 36 L HA -0.123 4.217 4.340 0.001 0.000 0.212 36 L C 2.294 179.154 176.870 -0.016 0.000 1.075 36 L CA 1.943 56.772 54.840 -0.018 0.000 0.752 36 L CB -0.377 41.674 42.059 -0.013 0.000 0.891 36 L HN 0.461 nan 8.230 nan 0.000 0.432 37 E N -0.322 119.868 120.200 -0.016 0.000 2.118 37 E HA -0.165 4.185 4.350 0.001 0.000 0.195 37 E C 2.277 178.866 176.600 -0.019 0.000 0.992 37 E CA 1.403 57.794 56.400 -0.015 0.000 0.804 37 E CB -0.335 29.356 29.700 -0.015 0.000 0.741 37 E HN 0.589 nan 8.360 nan 0.000 0.458 38 S N 0.699 116.384 115.700 -0.025 0.000 2.368 38 S HA -0.113 4.357 4.470 0.001 0.000 0.224 38 S C 2.068 176.652 174.600 -0.027 0.000 1.029 38 S CA 1.047 59.228 58.200 -0.033 0.000 0.988 38 S CB -0.162 63.012 63.200 -0.043 0.000 0.838 38 S HN 0.416 nan 8.310 nan 0.000 0.462 39 A N 1.781 124.587 122.820 -0.023 0.000 1.933 39 A HA -0.113 4.208 4.320 0.001 0.000 0.218 39 A C 2.054 179.633 177.584 -0.009 0.000 1.175 39 A CA 1.390 53.417 52.037 -0.017 0.000 0.628 39 A CB -0.389 18.601 19.000 -0.016 0.000 0.814 39 A HN 0.427 nan 8.150 nan 0.000 0.444 40 K N -0.395 120.000 120.400 -0.008 0.000 2.057 40 K HA -0.143 4.177 4.320 0.001 0.000 0.206 40 K C 2.218 178.816 176.600 -0.002 0.000 1.050 40 K CA 1.530 57.815 56.287 -0.003 0.000 0.935 40 K CB -0.161 32.337 32.500 -0.003 0.000 0.715 40 K HN 0.491 nan 8.250 nan 0.000 0.439 41 K N 1.162 121.559 120.400 -0.006 0.000 2.063 41 K HA -0.173 4.147 4.320 0.001 0.000 0.208 41 K C 2.168 178.769 176.600 0.001 0.000 1.048 41 K CA 1.052 57.336 56.287 -0.004 0.000 0.928 41 K CB -0.079 32.414 32.500 -0.011 0.000 0.713 41 K HN 0.004 nan 8.250 nan 0.000 0.442 42 L N 0.859 122.080 121.223 -0.003 0.000 2.056 42 L HA -0.117 4.223 4.340 0.001 0.000 0.207 42 L C 2.039 178.917 176.870 0.014 0.000 1.078 42 L CA 2.100 56.943 54.840 0.004 0.000 0.749 42 L CB -0.304 41.752 42.059 -0.004 0.000 0.901 42 L HN 0.282 nan 8.230 nan 0.000 0.433 43 S N -0.700 115.007 115.700 0.011 0.000 2.575 43 S HA 0.327 4.797 4.470 0.001 0.000 0.215 43 S C 1.107 175.715 174.600 0.013 0.000 0.966 43 S CA -0.045 58.164 58.200 0.016 0.000 0.911 43 S CB -0.674 62.536 63.200 0.016 0.000 0.780 43 S HN 0.388 nan 8.310 nan 0.000 0.514 44 A N 1.318 124.145 122.820 0.010 0.000 2.553 44 A HA 0.471 4.792 4.320 0.001 0.000 0.258 44 A C 1.593 179.181 177.584 0.008 0.000 1.069 44 A CA 0.379 52.421 52.037 0.007 0.000 0.767 44 A CB -1.315 17.689 19.000 0.007 0.000 0.997 44 A HN 1.609 nan 8.150 nan 0.000 0.512 45 G N 1.368 110.169 108.800 0.001 0.000 2.184 45 G HA2 -0.192 3.768 3.960 0.001 0.000 0.264 45 G HA3 -0.192 3.768 3.960 0.001 0.000 0.264 45 G C 0.218 175.113 174.900 -0.007 0.000 0.975 45 G CA 0.211 45.309 45.100 -0.004 0.000 0.642 45 G HN 1.467 nan 8.290 nan 0.000 0.536 46 V N 1.770 121.683 119.914 -0.001 0.000 2.406 46 V HA 0.378 4.499 4.120 0.001 0.000 0.272 46 V C 0.914 176.989 176.094 -0.030 0.000 1.043 46 V CA -0.272 62.029 62.300 0.001 0.000 0.915 46 V CB 1.570 33.409 31.823 0.027 0.000 0.988 46 V HN 0.517 nan 8.190 nan 0.000 0.466 47 Q N 3.946 123.695 119.800 -0.084 0.000 2.361 47 Q HA 0.031 4.371 4.340 0.001 0.000 0.276 47 Q C 0.475 176.351 176.000 -0.206 0.000 1.022 47 Q CA 0.084 55.735 55.803 -0.253 0.000 0.898 47 Q CB 0.160 28.655 28.738 -0.406 0.000 1.246 47 Q HN 0.895 nan 8.270 nan 0.000 0.410 48 H N -0.562 118.525 119.070 0.028 0.000 3.211 48 H HA -0.160 4.396 4.556 0.001 0.000 0.240 48 H C -0.630 174.719 175.328 0.036 0.000 1.148 48 H CA 1.083 57.151 56.048 0.032 0.000 1.160 48 H CB -2.128 27.654 29.762 0.034 0.000 1.232 48 H HN 0.581 nan 8.280 nan 0.000 0.321 49 S N -0.167 115.591 115.700 0.097 0.000 2.537 49 S HA 0.743 5.213 4.470 0.001 0.000 0.301 49 S C 0.250 174.884 174.600 0.056 0.000 1.092 49 S CA -0.326 57.920 58.200 0.076 0.000 1.048 49 S CB 3.523 66.754 63.200 0.052 0.000 1.053 49 S HN 0.213 nan 8.310 nan 0.000 0.501 50 T N 4.014 118.602 114.554 0.057 0.000 2.937 50 T HA 0.567 4.917 4.350 0.001 0.000 0.297 50 T C -3.025 171.697 174.700 0.036 0.000 0.991 50 T CA -0.991 61.137 62.100 0.048 0.000 0.990 50 T CB 1.931 70.837 68.868 0.064 0.000 0.991 50 T HN 0.598 nan 8.240 nan 0.000 0.440 51 P HA 0.670 nan 4.420 nan 0.000 0.294 51 P C -0.919 176.387 177.300 0.010 0.000 1.294 51 P CA -0.693 62.413 63.100 0.012 0.000 0.827 51 P CB 1.141 32.844 31.700 0.006 0.000 0.992 52 I N -1.488 119.084 120.570 0.004 0.000 3.102 52 I HA 0.587 4.757 4.170 0.001 0.000 0.310 52 I C -0.889 175.221 176.117 -0.011 0.000 1.246 52 I CA -1.149 60.152 61.300 0.002 0.000 0.979 52 I CB 2.301 40.309 38.000 0.012 0.000 1.267 52 I HN 0.162 nan 8.210 nan 0.000 0.451 53 S N 3.320 119.012 115.700 -0.013 0.000 2.480 53 S HA 0.803 5.273 4.470 0.001 0.000 0.286 53 S C -0.937 173.646 174.600 -0.027 0.000 1.180 53 S CA -0.416 57.770 58.200 -0.023 0.000 1.075 53 S CB 0.845 64.032 63.200 -0.021 0.000 0.996 53 S HN 0.644 nan 8.310 nan 0.000 0.487 54 L N 4.365 125.562 121.223 -0.043 0.000 2.565 54 L HA 0.592 4.932 4.340 0.001 0.000 0.261 54 L C -1.845 174.975 176.870 -0.083 0.000 0.932 54 L CA -0.285 54.525 54.840 -0.051 0.000 0.878 54 L CB 2.279 44.311 42.059 -0.045 0.000 1.333 54 L HN 0.645 nan 8.230 nan 0.000 0.409 55 D N 3.009 123.356 120.400 -0.088 0.000 2.381 55 D HA 0.259 4.900 4.640 0.001 0.000 0.235 55 D C 1.085 177.297 176.300 -0.146 0.000 1.068 55 D CA -0.128 53.793 54.000 -0.132 0.000 0.832 55 D CB 2.014 42.755 40.800 -0.097 0.000 1.101 55 D HN 0.486 nan 8.370 nan 0.000 0.515 56 V N 2.308 122.081 119.914 -0.236 0.000 3.026 56 V HA -0.108 4.013 4.120 0.001 0.000 0.265 56 V C 1.321 177.340 176.094 -0.126 0.000 1.121 56 V CA 1.008 63.191 62.300 -0.195 0.000 1.142 56 V CB -0.518 31.140 31.823 -0.276 0.000 0.730 56 V HN 0.438 nan 8.190 nan 0.000 0.503 57 N N 0.801 119.424 118.700 -0.129 0.000 2.459 57 N HA -0.059 4.682 4.740 0.001 0.000 0.181 57 N C 0.669 176.173 175.510 -0.011 0.000 1.046 57 N CA 1.015 54.051 53.050 -0.025 0.000 0.904 57 N CB -0.228 38.260 38.487 0.001 0.000 0.964 57 N HN 0.610 nan 8.380 nan 0.000 0.444 58 D N 1.630 122.012 120.400 -0.029 0.000 2.468 58 D HA 0.032 4.672 4.640 0.001 0.000 0.218 58 D C 0.416 176.711 176.300 -0.008 0.000 1.155 58 D CA -0.272 53.718 54.000 -0.016 0.000 0.924 58 D CB 0.450 41.236 40.800 -0.022 0.000 1.029 58 D HN -0.017 nan 8.370 nan 0.000 0.515 59 D N 2.889 123.291 120.400 0.004 0.000 2.133 59 D HA -0.230 4.410 4.640 0.001 0.000 0.192 59 D C 1.739 178.043 176.300 0.007 0.000 1.001 59 D CA 1.521 55.526 54.000 0.010 0.000 0.844 59 D CB 0.003 40.812 40.800 0.015 0.000 0.944 59 D HN 0.559 nan 8.370 nan 0.000 0.447 60 A N 1.257 124.080 122.820 0.005 0.000 1.877 60 A HA -0.077 4.244 4.320 0.001 0.000 0.216 60 A C 2.382 179.969 177.584 0.004 0.000 1.186 60 A CA 2.578 54.617 52.037 0.005 0.000 0.620 60 A CB -0.783 18.219 19.000 0.003 0.000 0.822 60 A HN 0.268 nan 8.150 nan 0.000 0.443 61 A N -0.777 122.043 122.820 -0.000 0.000 1.933 61 A HA 0.002 4.322 4.320 0.001 0.000 0.218 61 A C 2.135 179.720 177.584 0.002 0.000 1.175 61 A CA 1.717 53.754 52.037 -0.001 0.000 0.628 61 A CB -0.585 18.409 19.000 -0.010 0.000 0.814 61 A HN 0.644 nan 8.150 nan 0.000 0.444 62 L N 0.175 121.396 121.223 -0.003 0.000 2.017 62 L HA -0.150 4.190 4.340 0.001 0.000 0.208 62 L C 1.653 178.532 176.870 0.015 0.000 1.073 62 L CA 2.518 57.358 54.840 0.000 0.000 0.745 62 L CB -0.729 41.327 42.059 -0.005 0.000 0.894 62 L HN 0.328 nan 8.230 nan 0.000 0.432 63 D N -0.084 120.325 120.400 0.015 0.000 2.117 63 D HA -0.165 4.475 4.640 0.001 0.000 0.197 63 D C 2.217 178.531 176.300 0.024 0.000 0.987 63 D CA 1.567 55.578 54.000 0.019 0.000 0.829 63 D CB -0.311 40.498 40.800 0.014 0.000 0.961 63 D HN 0.488 nan 8.370 nan 0.000 0.460 64 A N 0.694 123.526 122.820 0.021 0.000 1.908 64 A HA -0.230 4.090 4.320 0.001 0.000 0.218 64 A C 2.172 179.780 177.584 0.040 0.000 1.181 64 A CA 1.976 54.026 52.037 0.022 0.000 0.627 64 A CB -0.507 18.502 19.000 0.015 0.000 0.818 64 A HN 0.146 nan 8.150 nan 0.000 0.445 65 E N -0.314 119.920 120.200 0.056 0.000 2.072 65 E HA -0.072 4.278 4.350 0.001 0.000 0.190 65 E C 1.872 178.586 176.600 0.191 0.000 0.982 65 E CA 1.260 57.727 56.400 0.113 0.000 0.803 65 E CB -0.397 29.354 29.700 0.085 0.000 0.755 65 E HN 0.211 nan 8.360 nan 0.000 0.453 66 V N 1.056 121.039 119.914 0.116 0.000 2.324 66 V HA -0.310 3.811 4.120 0.001 0.000 0.250 66 V C 2.340 178.512 176.094 0.129 0.000 1.060 66 V CA 1.925 64.297 62.300 0.119 0.000 1.042 66 V CB -0.998 30.856 31.823 0.052 0.000 0.650 66 V HN 0.450 nan 8.190 nan 0.000 0.450 67 A N -0.565 122.297 122.820 0.071 0.000 2.131 67 A HA -0.218 4.103 4.320 0.001 0.000 0.220 67 A C 2.135 179.721 177.584 0.004 0.000 1.158 67 A CA 1.649 53.704 52.037 0.030 0.000 0.665 67 A CB -0.404 18.604 19.000 0.012 0.000 0.795 67 A HN 0.616 nan 8.150 nan 0.000 0.460 68 K N -0.989 119.407 120.400 -0.007 0.000 2.444 68 K HA 0.118 4.439 4.320 0.001 0.000 0.193 68 K C -0.311 176.047 176.600 -0.403 0.000 1.024 68 K CA 0.243 56.411 56.287 -0.197 0.000 1.077 68 K CB 0.072 32.401 32.500 -0.285 0.000 0.833 68 K HN 0.684 nan 8.250 nan 0.000 0.517 69 H N -1.003 118.068 119.070 0.001 0.000 2.812 69 H HA 0.197 4.754 4.556 0.001 0.000 0.355 69 H C 0.197 175.528 175.328 0.004 0.000 1.207 69 H CA -0.807 55.245 56.048 0.007 0.000 1.217 69 H CB 1.253 31.022 29.762 0.012 0.000 1.874 69 H HN -0.153 nan 8.280 nan 0.000 0.581 70 D N -0.060 120.433 120.400 0.156 0.000 2.301 70 D HA 0.048 4.688 4.640 0.001 0.000 0.206 70 D C -0.064 176.304 176.300 0.113 0.000 0.979 70 D CA 0.729 54.789 54.000 0.101 0.000 0.874 70 D CB 0.648 41.512 40.800 0.106 0.000 0.968 70 D HN 0.110 nan 8.370 nan 0.000 0.510 71 L N -0.573 120.727 121.223 0.128 0.000 2.556 71 L HA 0.426 4.767 4.340 0.001 0.000 0.257 71 L C -1.792 175.109 176.870 0.052 0.000 0.955 71 L CA -1.143 53.763 54.840 0.109 0.000 0.850 71 L CB 1.930 44.079 42.059 0.150 0.000 1.398 71 L HN -0.317 nan 8.230 nan 0.000 0.412 72 V N 3.987 123.922 119.914 0.034 0.000 2.459 72 V HA 0.580 4.700 4.120 0.001 0.000 0.295 72 V C 0.113 176.207 176.094 0.001 0.000 1.029 72 V CA -0.399 61.896 62.300 -0.009 0.000 0.874 72 V CB 1.516 33.339 31.823 -0.001 0.000 0.985 72 V HN 0.681 nan 8.190 nan 0.000 0.438 73 I N 2.881 123.441 120.570 -0.017 0.000 2.354 73 I HA 0.358 4.528 4.170 0.001 0.000 0.292 73 I C 0.394 176.520 176.117 0.015 0.000 0.989 73 I CA -0.107 61.189 61.300 -0.007 0.000 1.188 73 I CB 1.788 39.779 38.000 -0.016 0.000 1.342 73 I HN 0.575 nan 8.210 nan 0.000 0.457 74 S N 7.529 123.251 115.700 0.037 0.000 2.921 74 S HA 0.429 4.899 4.470 0.001 0.000 0.244 74 S C 0.092 174.810 174.600 0.196 0.000 1.291 74 S CA -0.589 57.688 58.200 0.130 0.000 1.010 74 S CB -0.267 63.060 63.200 0.211 0.000 1.255 74 S HN 0.505 nan 8.310 nan 0.000 0.492 75 L N 6.739 128.043 121.223 0.136 0.000 2.865 75 L HA 0.474 4.814 4.340 0.001 0.000 0.233 75 L C 0.108 177.078 176.870 0.166 0.000 1.320 75 L CA -0.219 54.709 54.840 0.147 0.000 1.225 75 L CB -0.666 41.440 42.059 0.079 0.000 1.542 75 L HN 0.615 nan 8.230 nan 0.000 0.432 76 I N -3.726 116.983 120.570 0.231 0.000 3.322 76 I HA 0.678 4.848 4.170 0.001 0.000 0.313 76 I C -2.542 173.705 176.117 0.216 0.000 1.129 76 I CA -2.979 58.441 61.300 0.199 0.000 0.963 76 I CB 1.137 39.227 38.000 0.150 0.000 1.273 76 I HN -0.127 nan 8.210 nan 0.000 0.473 77 P HA -0.034 nan 4.420 nan 0.000 0.264 77 P C -0.222 176.934 177.300 -0.240 0.000 1.183 77 P CA 0.249 63.336 63.100 -0.021 0.000 0.763 77 P CB 0.033 31.690 31.700 -0.073 0.000 0.807 78 Y N 0.872 121.020 120.300 -0.253 0.000 2.569 78 Y HA -0.139 4.412 4.550 0.001 0.000 0.293 78 Y C 2.046 177.656 175.900 -0.483 0.000 1.144 78 Y CA 1.405 59.130 58.100 -0.626 0.000 1.321 78 Y CB -1.825 36.593 38.460 -0.069 0.000 0.982 78 Y HN 0.268 nan 8.280 nan 0.000 0.558 79 T N -0.187 114.049 114.554 -0.530 0.000 2.977 79 T HA -0.128 4.222 4.350 0.001 0.000 0.271 79 T C 1.045 175.482 174.700 -0.439 0.000 1.105 79 T CA 1.381 63.207 62.100 -0.457 0.000 1.116 79 T CB -0.684 67.776 68.868 -0.681 0.000 0.878 79 T HN 0.508 nan 8.240 nan 0.000 0.509 80 F N -0.278 119.571 119.950 -0.168 0.000 2.754 80 F HA 0.207 4.734 4.527 0.001 0.000 0.297 80 F C 2.263 178.079 175.800 0.026 0.000 1.122 80 F CA -0.176 57.781 58.000 -0.071 0.000 1.400 80 F CB -0.058 38.905 39.000 -0.061 0.000 1.117 80 F HN 0.200 nan 8.300 nan 0.000 0.587 81 H N 0.501 119.709 119.070 0.229 0.000 2.353 81 H HA -0.160 4.397 4.556 0.001 0.000 0.298 81 H C 2.350 177.757 175.328 0.132 0.000 1.103 81 H CA 1.156 57.309 56.048 0.174 0.000 1.293 81 H CB -0.831 29.029 29.762 0.163 0.000 1.372 81 H HN 0.294 nan 8.280 nan 0.000 0.501 82 A N 0.446 123.406 122.820 0.232 0.000 1.883 82 A HA -0.192 4.128 4.320 0.001 0.000 0.217 82 A C 2.655 180.320 177.584 0.135 0.000 1.186 82 A CA 2.344 54.473 52.037 0.152 0.000 0.624 82 A CB -1.012 18.055 19.000 0.111 0.000 0.822 82 A HN 0.459 nan 8.150 nan 0.000 0.444 83 T N -0.244 114.401 114.554 0.152 0.000 2.720 83 T HA -0.134 4.217 4.350 0.001 0.000 0.268 83 T C 1.872 176.643 174.700 0.118 0.000 1.037 83 T CA 1.654 63.834 62.100 0.133 0.000 1.144 83 T CB -0.489 68.481 68.868 0.170 0.000 0.864 83 T HN 0.165 nan 8.240 nan 0.000 0.444 84 V N 1.300 121.304 119.914 0.150 0.000 2.343 84 V HA -0.122 3.999 4.120 0.001 0.000 0.247 84 V C 2.364 178.513 176.094 0.092 0.000 1.051 84 V CA 1.415 63.786 62.300 0.119 0.000 1.036 84 V CB -0.616 31.303 31.823 0.160 0.000 0.654 84 V HN 0.494 nan 8.190 nan 0.000 0.451 85 I N -0.518 120.114 120.570 0.103 0.000 2.315 85 I HA -0.222 3.949 4.170 0.001 0.000 0.248 85 I C 2.505 178.657 176.117 0.058 0.000 1.117 85 I CA 1.451 62.796 61.300 0.074 0.000 1.404 85 I CB -0.403 37.644 38.000 0.078 0.000 1.071 85 I HN 0.261 nan 8.210 nan 0.000 0.419 86 K N 0.160 120.597 120.400 0.062 0.000 2.097 86 K HA -0.170 4.150 4.320 0.001 0.000 0.206 86 K C 2.377 179.000 176.600 0.037 0.000 1.049 86 K CA 1.652 57.967 56.287 0.047 0.000 0.933 86 K CB -0.226 32.304 32.500 0.049 0.000 0.717 86 K HN 0.180 nan 8.250 nan 0.000 0.442 87 S N 0.653 116.377 115.700 0.041 0.000 2.368 87 S HA -0.105 4.365 4.470 0.001 0.000 0.224 87 S C 2.096 176.710 174.600 0.024 0.000 1.029 87 S CA 1.132 59.350 58.200 0.031 0.000 0.988 87 S CB -0.157 63.062 63.200 0.032 0.000 0.838 87 S HN 0.350 nan 8.310 nan 0.000 0.462 88 A N 1.341 124.177 122.820 0.027 0.000 1.933 88 A HA 0.026 4.347 4.320 0.001 0.000 0.218 88 A C 2.110 179.695 177.584 0.002 0.000 1.175 88 A CA 1.428 53.474 52.037 0.015 0.000 0.628 88 A CB -0.733 18.281 19.000 0.024 0.000 0.814 88 A HN 0.638 nan 8.150 nan 0.000 0.444 89 I N -1.010 119.568 120.570 0.013 0.000 2.202 89 I HA -0.264 3.906 4.170 0.001 0.000 0.242 89 I C 2.768 178.886 176.117 0.002 0.000 1.091 89 I CA 1.376 62.681 61.300 0.008 0.000 1.368 89 I CB -0.364 37.647 38.000 0.018 0.000 1.058 89 I HN 0.290 nan 8.210 nan 0.000 0.410 90 R N 0.392 120.896 120.500 0.007 0.000 2.105 90 R HA -0.175 4.165 4.340 0.001 0.000 0.239 90 R C 1.970 178.269 176.300 -0.002 0.000 1.135 90 R CA 1.109 57.211 56.100 0.005 0.000 0.967 90 R CB -0.181 30.124 30.300 0.009 0.000 0.861 90 R HN 0.402 nan 8.270 nan 0.000 0.442 91 Q N 0.469 120.267 119.800 -0.004 0.000 2.360 91 Q HA 0.060 4.401 4.340 0.001 0.000 0.202 91 Q C -0.129 175.853 176.000 -0.031 0.000 0.915 91 Q CA 0.200 55.997 55.803 -0.010 0.000 0.943 91 Q CB 0.571 29.309 28.738 -0.000 0.000 1.064 91 Q HN 0.177 nan 8.270 nan 0.000 0.511 92 K N 1.102 121.478 120.400 -0.040 0.000 3.150 92 K HA -0.133 4.188 4.320 0.001 0.000 0.267 92 K C -0.466 176.046 176.600 -0.146 0.000 1.028 92 K CA 0.667 56.909 56.287 -0.075 0.000 0.753 92 K CB -1.122 31.342 32.500 -0.061 0.000 1.288 92 K HN 0.103 nan 8.250 nan 0.000 0.473 93 K N 0.585 120.905 120.400 -0.134 0.000 2.267 93 K HA 0.404 4.724 4.320 0.001 0.000 0.246 93 K C 0.208 176.697 176.600 -0.184 0.000 0.954 93 K CA -0.745 55.431 56.287 -0.185 0.000 0.824 93 K CB 0.966 33.435 32.500 -0.053 0.000 1.167 93 K HN 0.212 nan 8.250 nan 0.000 0.431 94 H N -0.727 118.360 119.070 0.029 0.000 2.603 94 H HA 0.381 4.937 4.556 0.001 0.000 0.370 94 H C -0.117 175.222 175.328 0.018 0.000 1.225 94 H CA -0.478 55.584 56.048 0.023 0.000 1.410 94 H CB 0.892 30.669 29.762 0.025 0.000 1.495 94 H HN 0.045 nan 8.280 nan 0.000 0.602 95 V N 1.878 121.883 119.914 0.153 0.000 2.925 95 V HA 0.372 4.492 4.120 0.001 0.000 0.311 95 V C -0.837 175.278 176.094 0.036 0.000 1.104 95 V CA -0.763 61.578 62.300 0.069 0.000 0.954 95 V CB 2.275 34.125 31.823 0.044 0.000 1.022 95 V HN 0.437 nan 8.190 nan 0.000 0.427 96 V N 2.635 122.550 119.914 0.003 0.000 2.760 96 V HA 0.842 4.963 4.120 0.001 0.000 0.309 96 V C -0.135 175.920 176.094 -0.065 0.000 1.077 96 V CA -0.208 62.076 62.300 -0.026 0.000 0.910 96 V CB 2.353 34.165 31.823 -0.019 0.000 1.008 96 V HN 1.115 nan 8.190 nan 0.000 0.424 97 T N -0.528 113.962 114.554 -0.106 0.000 2.865 97 T HA 0.524 4.874 4.350 0.001 0.000 0.294 97 T C 0.218 174.853 174.700 -0.108 0.000 1.119 97 T CA 0.165 62.169 62.100 -0.161 0.000 1.007 97 T CB 2.126 70.733 68.868 -0.434 0.000 1.225 97 T HN 0.766 nan 8.240 nan 0.000 0.515 98 T N -1.192 113.316 114.554 -0.076 0.000 3.228 98 T HA 0.438 4.788 4.350 0.001 0.000 0.278 98 T C 0.258 174.901 174.700 -0.094 0.000 1.014 98 T CA -0.475 61.577 62.100 -0.080 0.000 0.904 98 T CB -0.280 68.547 68.868 -0.068 0.000 1.110 98 T HN 0.509 nan 8.240 nan 0.000 0.541 99 S N 0.505 116.165 115.700 -0.066 0.000 2.718 99 S HA 0.636 5.106 4.470 0.001 0.000 0.300 99 S C -0.800 173.756 174.600 -0.074 0.000 1.117 99 S CA -0.736 57.458 58.200 -0.011 0.000 1.002 99 S CB 0.542 63.917 63.200 0.292 0.000 1.092 99 S HN 0.358 nan 8.310 nan 0.000 0.542 100 Y N 0.777 121.073 120.300 -0.006 0.000 2.480 100 Y HA 0.139 4.689 4.550 0.001 0.000 0.338 100 Y C 0.502 176.401 175.900 -0.002 0.000 1.220 100 Y CA -0.131 57.965 58.100 -0.007 0.000 1.430 100 Y CB 0.230 38.654 38.460 -0.060 0.000 1.311 100 Y HN 0.215 nan 8.280 nan 0.000 0.575 101 V N 4.594 124.615 119.914 0.180 0.000 2.387 101 V HA 0.100 4.221 4.120 0.001 0.000 0.260 101 V C 0.198 176.344 176.094 0.086 0.000 1.054 101 V CA -0.415 61.943 62.300 0.096 0.000 0.967 101 V CB -0.461 31.392 31.823 0.049 0.000 1.036 101 V HN 0.860 nan 8.190 nan 0.000 0.481 102 S N 5.930 121.678 115.700 0.080 0.000 2.669 102 S HA 0.460 4.930 4.470 0.001 0.000 0.270 102 S C -1.718 172.902 174.600 0.033 0.000 1.225 102 S CA -1.313 56.913 58.200 0.043 0.000 0.991 102 S CB 1.390 64.621 63.200 0.051 0.000 0.987 102 S HN 0.417 nan 8.310 nan 0.000 0.552 103 P HA -0.030 nan 4.420 nan 0.000 0.215 103 P C 1.608 178.923 177.300 0.025 0.000 1.153 103 P CA 1.923 65.030 63.100 0.012 0.000 0.853 103 P CB -0.276 31.426 31.700 0.003 0.000 0.788 104 A N -1.077 121.766 122.820 0.038 0.000 1.908 104 A HA -0.221 4.099 4.320 0.001 0.000 0.218 104 A C 2.172 179.790 177.584 0.057 0.000 1.181 104 A CA 2.014 54.079 52.037 0.047 0.000 0.627 104 A CB -1.413 17.622 19.000 0.058 0.000 0.818 104 A HN 0.128 nan 8.150 nan 0.000 0.445 105 M N -2.339 117.303 119.600 0.070 0.000 2.156 105 M HA -0.072 4.408 4.480 0.001 0.000 0.264 105 M C 2.332 178.660 176.300 0.047 0.000 1.067 105 M CA 1.634 56.978 55.300 0.073 0.000 1.131 105 M CB -0.289 32.365 32.600 0.089 0.000 1.368 105 M HN 0.407 nan 8.290 nan 0.000 0.416 106 M N 0.897 120.518 119.600 0.034 0.000 2.213 106 M HA -0.162 4.319 4.480 0.001 0.000 0.263 106 M C 1.628 177.939 176.300 0.017 0.000 1.062 106 M CA 1.788 57.099 55.300 0.019 0.000 1.105 106 M CB -0.425 32.180 32.600 0.007 0.000 1.385 106 M HN 0.180 nan 8.290 nan 0.000 0.417 107 E N -0.667 119.545 120.200 0.021 0.000 2.267 107 E HA -0.166 4.184 4.350 0.001 0.000 0.197 107 E C 1.467 178.080 176.600 0.021 0.000 0.998 107 E CA 0.983 57.394 56.400 0.019 0.000 0.830 107 E CB -0.283 29.430 29.700 0.021 0.000 0.751 107 E HN 0.506 nan 8.360 nan 0.000 0.491 108 L N 0.302 121.542 121.223 0.028 0.000 2.592 108 L HA 0.023 4.364 4.340 0.001 0.000 0.227 108 L C 1.697 178.582 176.870 0.025 0.000 1.127 108 L CA -0.131 54.726 54.840 0.029 0.000 0.884 108 L CB 0.003 42.085 42.059 0.039 0.000 1.065 108 L HN 0.035 nan 8.230 nan 0.000 0.457 109 D N 0.694 121.106 120.400 0.020 0.000 2.106 109 D HA -0.296 4.345 4.640 0.001 0.000 0.191 109 D C 2.153 178.462 176.300 0.015 0.000 0.997 109 D CA 1.600 55.610 54.000 0.016 0.000 0.834 109 D CB 0.261 41.066 40.800 0.009 0.000 0.956 109 D HN 0.116 nan 8.370 nan 0.000 0.448 110 Q N -0.041 119.766 119.800 0.012 0.000 2.084 110 Q HA 0.004 4.345 4.340 0.001 0.000 0.202 110 Q C 1.924 177.932 176.000 0.014 0.000 0.978 110 Q CA 2.023 57.832 55.803 0.011 0.000 0.844 110 Q CB -0.774 27.969 28.738 0.008 0.000 0.898 110 Q HN 0.343 nan 8.270 nan 0.000 0.426 111 A N 0.073 122.902 122.820 0.015 0.000 1.933 111 A HA -0.040 4.280 4.320 0.001 0.000 0.218 111 A C 2.249 179.844 177.584 0.018 0.000 1.175 111 A CA 1.806 53.853 52.037 0.016 0.000 0.628 111 A CB -1.044 17.966 19.000 0.018 0.000 0.814 111 A HN 0.488 nan 8.150 nan 0.000 0.444 112 A N -0.089 122.745 122.820 0.023 0.000 1.877 112 A HA -0.149 4.171 4.320 0.001 0.000 0.216 112 A C 2.110 179.712 177.584 0.030 0.000 1.186 112 A CA 1.791 53.846 52.037 0.029 0.000 0.620 112 A CB -0.428 18.593 19.000 0.036 0.000 0.822 112 A HN 0.532 nan 8.150 nan 0.000 0.443 113 K N -0.278 120.137 120.400 0.026 0.000 2.057 113 K HA -0.149 4.171 4.320 0.001 0.000 0.207 113 K C 1.460 178.072 176.600 0.021 0.000 1.049 113 K CA 1.503 57.804 56.287 0.025 0.000 0.931 113 K CB -0.249 32.261 32.500 0.017 0.000 0.714 113 K HN 0.402 nan 8.250 nan 0.000 0.440 114 D N 0.536 120.945 120.400 0.016 0.000 2.178 114 D HA -0.115 4.525 4.640 0.001 0.000 0.201 114 D C 1.559 177.866 176.300 0.011 0.000 0.980 114 D CA 1.058 55.065 54.000 0.012 0.000 0.842 114 D CB -0.057 40.749 40.800 0.009 0.000 0.948 114 D HN 0.224 nan 8.370 nan 0.000 0.472 115 A N -0.119 122.708 122.820 0.011 0.000 2.208 115 A HA 0.375 4.696 4.320 0.001 0.000 0.209 115 A C 1.764 179.351 177.584 0.004 0.000 1.161 115 A CA 0.993 53.032 52.037 0.003 0.000 0.782 115 A CB -0.268 18.732 19.000 -0.001 0.000 0.816 115 A HN 0.232 nan 8.150 nan 0.000 0.477 116 G N -0.116 108.697 108.800 0.022 0.000 2.176 116 G HA2 -0.248 3.713 3.960 0.001 0.000 0.252 116 G HA3 -0.248 3.713 3.960 0.001 0.000 0.252 116 G C 0.175 175.125 174.900 0.083 0.000 1.024 116 G CA 0.538 45.664 45.100 0.043 0.000 0.755 116 G HN 1.381 nan 8.290 nan 0.000 0.507 117 I N -2.805 117.814 120.570 0.081 0.000 2.707 117 I HA 0.863 5.033 4.170 0.001 0.000 0.309 117 I C 0.017 176.279 176.117 0.242 0.000 1.001 117 I CA -1.047 60.358 61.300 0.175 0.000 1.129 117 I CB 2.200 40.221 38.000 0.036 0.000 1.308 117 I HN -0.055 nan 8.210 nan 0.000 0.466 118 T N 3.862 118.671 114.554 0.425 0.000 2.771 118 T HA 0.481 4.832 4.350 0.001 0.000 0.281 118 T C -0.319 174.457 174.700 0.127 0.000 0.982 118 T CA -0.376 61.812 62.100 0.147 0.000 0.978 118 T CB 1.534 70.375 68.868 -0.045 0.000 0.930 118 T HN 0.424 nan 8.240 nan 0.000 0.447 119 V N 4.799 124.752 119.914 0.066 0.000 2.266 119 V HA 0.342 4.462 4.120 0.001 0.000 0.271 119 V C -0.168 175.934 176.094 0.013 0.000 1.032 119 V CA -0.791 61.535 62.300 0.042 0.000 0.806 119 V CB 0.743 32.587 31.823 0.036 0.000 1.052 119 V HN 0.813 nan 8.190 nan 0.000 0.449 120 M N 5.231 124.834 119.600 0.004 0.000 2.120 120 M HA 0.465 4.946 4.480 0.001 0.000 0.354 120 M C -0.223 176.061 176.300 -0.028 0.000 1.287 120 M CA 0.465 55.760 55.300 -0.007 0.000 1.103 120 M CB 0.061 32.660 32.600 -0.002 0.000 1.623 120 M HN 0.644 nan 8.290 nan 0.000 0.471 121 N N 1.659 120.342 118.700 -0.028 0.000 2.890 121 N HA 0.461 5.202 4.740 0.001 0.000 0.317 121 N C -1.214 174.278 175.510 -0.030 0.000 1.355 121 N CA -0.907 52.114 53.050 -0.048 0.000 0.803 121 N CB 0.686 39.146 38.487 -0.045 0.000 1.465 121 N HN 0.679 nan 8.380 nan 0.000 0.591 122 E N -0.381 119.786 120.200 -0.055 0.000 2.294 122 E HA -0.231 4.119 4.350 0.001 0.000 0.228 122 E C -0.787 175.816 176.600 0.006 0.000 1.253 122 E CA 0.200 56.570 56.400 -0.050 0.000 0.716 122 E CB -0.986 28.747 29.700 0.056 0.000 1.184 122 E HN 0.318 nan 8.360 nan 0.000 0.374 123 I N -0.492 120.055 120.570 -0.039 0.000 3.064 123 I HA 0.337 4.507 4.170 0.001 0.000 0.340 123 I C 0.590 176.664 176.117 -0.072 0.000 1.405 123 I CA -0.091 61.193 61.300 -0.026 0.000 0.912 123 I CB 0.393 38.384 38.000 -0.015 0.000 1.993 123 I HN 0.173 nan 8.210 nan 0.000 0.547 124 G N 0.797 109.532 108.800 -0.108 0.000 3.341 124 G HA2 0.262 4.223 3.960 0.001 0.000 0.177 124 G HA3 0.262 4.223 3.960 0.001 0.000 0.177 124 G C 0.272 175.082 174.900 -0.150 0.000 1.236 124 G CA 0.090 45.107 45.100 -0.138 0.000 0.888 124 G HN 0.262 nan 8.290 nan 0.000 0.644 125 L N -1.065 120.038 121.223 -0.200 0.000 2.189 125 L HA 0.426 4.766 4.340 0.001 0.000 0.199 125 L C -0.167 176.559 176.870 -0.241 0.000 1.074 125 L CA 1.778 56.496 54.840 -0.204 0.000 0.783 125 L CB 0.207 42.124 42.059 -0.236 0.000 0.955 125 L HN 0.435 nan 8.230 nan 0.000 0.460 126 D N 0.579 120.793 120.400 -0.310 0.000 2.365 126 D HA 0.274 4.915 4.640 0.001 0.000 0.235 126 D C -2.801 173.259 176.300 -0.400 0.000 1.368 126 D CA -1.567 52.227 54.000 -0.343 0.000 1.001 126 D CB 1.108 41.719 40.800 -0.314 0.000 1.364 126 D HN 0.127 nan 8.370 nan 0.000 0.577 127 P HA 0.530 nan 4.420 nan 0.000 0.275 127 P C 0.463 177.569 177.300 -0.323 0.000 1.227 127 P CA 0.270 63.054 63.100 -0.527 0.000 0.781 127 P CB 1.877 33.207 31.700 -0.616 0.000 0.906 128 G N 1.505 110.141 108.800 -0.275 0.000 1.876 128 G HA2 -0.156 3.804 3.960 0.001 0.000 0.059 128 G HA3 -0.156 3.804 3.960 0.001 0.000 0.059 128 G C 0.912 175.816 174.900 0.007 0.000 0.755 128 G CA 0.006 45.069 45.100 -0.062 0.000 1.092 128 G HN 0.382 nan 8.290 nan 0.000 0.322 129 I N 2.959 123.529 120.570 -0.001 0.000 2.248 129 I HA -0.175 3.995 4.170 0.001 0.000 0.248 129 I C 2.780 179.017 176.117 0.200 0.000 1.107 129 I CA 2.363 63.729 61.300 0.110 0.000 1.373 129 I CB -0.393 37.635 38.000 0.047 0.000 1.055 129 I HN 0.630 nan 8.210 nan 0.000 0.418 130 D N 0.326 120.769 120.400 0.071 0.000 2.123 130 D HA -0.278 4.362 4.640 0.001 0.000 0.196 130 D C 1.913 178.405 176.300 0.320 0.000 0.992 130 D CA 1.806 55.933 54.000 0.212 0.000 0.833 130 D CB -0.798 39.986 40.800 -0.027 0.000 0.954 130 D HN 0.408 nan 8.370 nan 0.000 0.455 131 H N 0.891 120.108 119.070 0.244 0.000 2.321 131 H HA 0.002 4.559 4.556 0.001 0.000 0.300 131 H C 2.569 177.929 175.328 0.052 0.000 1.087 131 H CA 0.969 57.149 56.048 0.219 0.000 1.319 131 H CB -0.535 29.364 29.762 0.229 0.000 1.379 131 H HN 0.221 nan 8.280 nan 0.000 0.501 132 L N -0.444 120.898 121.223 0.199 0.000 1.990 132 L HA -0.258 4.083 4.340 0.001 0.000 0.213 132 L C 2.379 179.142 176.870 -0.179 0.000 1.072 132 L CA 1.685 56.528 54.840 0.005 0.000 0.755 132 L CB -0.736 41.338 42.059 0.025 0.000 0.889 132 L HN 0.217 nan 8.230 nan 0.000 0.432 133 Y N -0.620 119.699 120.300 0.033 0.000 2.516 133 Y HA 0.004 4.554 4.550 0.001 0.000 0.291 133 Y C 2.458 178.217 175.900 -0.235 0.000 1.131 133 Y CA 0.617 58.702 58.100 -0.024 0.000 1.281 133 Y CB -0.424 38.117 38.460 0.135 0.000 1.013 133 Y HN 0.112 nan 8.280 nan 0.000 0.554 134 A N 0.198 122.829 122.820 -0.316 0.000 1.872 134 A HA -0.114 4.206 4.320 0.001 0.000 0.214 134 A C 2.146 179.484 177.584 -0.410 0.000 1.187 134 A CA 1.473 53.263 52.037 -0.411 0.000 0.614 134 A CB -0.839 17.899 19.000 -0.437 0.000 0.826 134 A HN 0.424 nan 8.150 nan 0.000 0.442 135 I N -0.459 119.835 120.570 -0.460 0.000 2.252 135 I HA -0.239 3.932 4.170 0.001 0.000 0.245 135 I C 2.507 178.452 176.117 -0.286 0.000 1.102 135 I CA 1.668 62.734 61.300 -0.389 0.000 1.385 135 I CB -0.239 37.609 38.000 -0.252 0.000 1.064 135 I HN 0.390 nan 8.210 nan 0.000 0.414 136 K N 0.767 121.007 120.400 -0.267 0.000 2.020 136 K HA -0.223 4.098 4.320 0.001 0.000 0.212 136 K C 2.069 178.521 176.600 -0.246 0.000 1.050 136 K CA 2.292 58.430 56.287 -0.248 0.000 0.929 136 K CB -0.157 32.156 32.500 -0.311 0.000 0.714 136 K HN 0.209 nan 8.250 nan 0.000 0.443 137 T N 1.486 115.865 114.554 -0.292 0.000 2.777 137 T HA -0.067 4.284 4.350 0.001 0.000 0.266 137 T C 1.872 176.270 174.700 -0.502 0.000 1.040 137 T CA 1.445 63.275 62.100 -0.449 0.000 1.141 137 T CB -0.141 68.229 68.868 -0.830 0.000 0.868 137 T HN 0.203 nan 8.240 nan 0.000 0.444 138 I N 1.062 121.346 120.570 -0.476 0.000 2.208 138 I HA -0.180 3.990 4.170 0.001 0.000 0.245 138 I C 2.621 178.440 176.117 -0.497 0.000 1.097 138 I CA 1.461 62.461 61.300 -0.500 0.000 1.363 138 I CB -0.405 37.336 38.000 -0.432 0.000 1.051 138 I HN 0.345 nan 8.210 nan 0.000 0.413 139 E N 0.469 120.488 120.200 -0.302 0.000 2.150 139 E HA -0.206 4.144 4.350 0.001 0.000 0.193 139 E C 2.039 178.563 176.600 -0.126 0.000 0.985 139 E CA 0.884 57.188 56.400 -0.160 0.000 0.814 139 E CB -0.035 29.600 29.700 -0.109 0.000 0.752 139 E HN 0.533 nan 8.360 nan 0.000 0.466 140 E N 0.442 120.540 120.200 -0.169 0.000 2.051 140 E HA -0.157 4.193 4.350 0.001 0.000 0.192 140 E C 2.239 178.774 176.600 -0.109 0.000 0.991 140 E CA 1.091 57.415 56.400 -0.126 0.000 0.799 140 E CB 0.086 29.699 29.700 -0.145 0.000 0.748 140 E HN 0.035 nan 8.360 nan 0.000 0.449 141 V N 0.849 120.660 119.914 -0.173 0.000 2.287 141 V HA -0.297 3.824 4.120 0.001 0.000 0.248 141 V C 1.955 178.051 176.094 0.003 0.000 1.053 141 V CA 2.123 64.351 62.300 -0.119 0.000 1.027 141 V CB -0.700 31.007 31.823 -0.194 0.000 0.646 141 V HN 0.373 nan 8.190 nan 0.000 0.447 142 H N -0.211 118.820 119.070 -0.064 0.000 2.352 142 H HA -0.125 4.432 4.556 0.001 0.000 0.299 142 H C 2.289 177.593 175.328 -0.040 0.000 1.097 142 H CA 1.049 57.070 56.048 -0.045 0.000 1.311 142 H CB -0.067 29.667 29.762 -0.046 0.000 1.377 142 H HN 0.479 nan 8.280 nan 0.000 0.504 143 A N 0.848 123.717 122.820 0.082 0.000 2.070 143 A HA -0.008 4.313 4.320 0.001 0.000 0.220 143 A C 2.247 179.840 177.584 0.015 0.000 1.159 143 A CA 1.219 53.273 52.037 0.028 0.000 0.656 143 A CB -0.368 18.632 19.000 -0.000 0.000 0.800 143 A HN 0.450 nan 8.150 nan 0.000 0.453 144 A N -1.786 121.044 122.820 0.015 0.000 2.307 144 A HA 0.448 4.769 4.320 0.001 0.000 0.218 144 A C 1.629 179.223 177.584 0.018 0.000 1.228 144 A CA 0.975 53.017 52.037 0.008 0.000 0.857 144 A CB -0.896 18.102 19.000 -0.004 0.000 0.897 144 A HN 1.788 nan 8.150 nan 0.000 0.495 145 G N -1.395 107.423 108.800 0.030 0.000 2.148 145 G HA2 -0.077 3.884 3.960 0.001 0.000 0.254 145 G HA3 -0.077 3.884 3.960 0.001 0.000 0.254 145 G C 0.698 175.623 174.900 0.042 0.000 0.981 145 G CA 0.407 45.522 45.100 0.026 0.000 0.670 145 G HN 1.346 nan 8.290 nan 0.000 0.528 146 G N -0.871 107.969 108.800 0.067 0.000 2.528 146 G HA2 0.591 4.551 3.960 0.001 0.000 0.289 146 G HA3 0.591 4.551 3.960 0.001 0.000 0.289 146 G C -0.280 174.704 174.900 0.141 0.000 1.192 146 G CA -0.504 44.642 45.100 0.076 0.000 0.921 146 G HN 0.239 nan 8.290 nan 0.000 0.512 147 K N 0.456 120.927 120.400 0.119 0.000 2.345 147 K HA 0.325 4.646 4.320 0.001 0.000 0.255 147 K C -0.808 175.879 176.600 0.146 0.000 0.934 147 K CA -0.826 55.552 56.287 0.150 0.000 0.801 147 K CB 2.470 35.028 32.500 0.095 0.000 1.137 147 K HN 0.189 nan 8.250 nan 0.000 0.424 148 I N 4.388 125.070 120.570 0.186 0.000 2.269 148 I HA 0.089 4.260 4.170 0.001 0.000 0.293 148 I C 1.340 177.565 176.117 0.181 0.000 1.106 148 I CA -0.110 61.299 61.300 0.182 0.000 1.248 148 I CB 0.424 38.532 38.000 0.180 0.000 1.444 148 I HN 0.342 nan 8.210 nan 0.000 0.497 149 K N 3.260 123.758 120.400 0.164 0.000 2.243 149 K HA 0.093 4.413 4.320 0.001 0.000 0.201 149 K C 0.339 177.035 176.600 0.160 0.000 1.051 149 K CA 0.703 57.074 56.287 0.139 0.000 0.970 149 K CB 0.333 32.901 32.500 0.114 0.000 0.755 149 K HN 0.439 nan 8.250 nan 0.000 0.465 150 T N 0.638 115.311 114.554 0.198 0.000 2.971 150 T HA 0.383 4.733 4.350 0.001 0.000 0.304 150 T C -1.698 173.159 174.700 0.262 0.000 1.038 150 T CA -0.599 61.622 62.100 0.202 0.000 1.007 150 T CB 1.274 70.230 68.868 0.146 0.000 1.055 150 T HN -0.005 nan 8.240 nan 0.000 0.451 151 F N 4.421 124.427 119.950 0.094 0.000 2.507 151 F HA 0.763 5.290 4.527 0.001 0.000 0.328 151 F C -1.883 173.900 175.800 -0.028 0.000 1.136 151 F CA -1.127 56.883 58.000 0.016 0.000 0.930 151 F CB 0.754 39.819 39.000 0.110 0.000 1.166 151 F HN 0.392 nan 8.300 nan 0.000 0.436 152 L N 4.875 125.529 121.223 -0.949 0.000 2.381 152 L HA 0.626 4.966 4.340 0.001 0.000 0.268 152 L C -0.630 175.622 176.870 -1.030 0.000 0.997 152 L CA -0.929 53.477 54.840 -0.725 0.000 0.818 152 L CB 2.171 44.144 42.059 -0.145 0.000 1.310 152 L HN 0.600 nan 8.230 nan 0.000 0.416 153 S N 1.696 116.859 115.700 -0.894 0.000 2.776 153 S HA 0.624 5.095 4.470 0.001 0.000 0.284 153 S C -1.590 172.538 174.600 -0.786 0.000 1.160 153 S CA -0.315 57.482 58.200 -0.672 0.000 1.051 153 S CB 0.450 63.423 63.200 -0.379 0.000 1.037 153 S HN 0.379 nan 8.310 nan 0.000 0.485 154 Y N 1.995 121.952 120.300 -0.571 0.000 2.409 154 Y HA 0.715 5.266 4.550 0.001 0.000 0.343 154 Y C 0.217 175.772 175.900 -0.576 0.000 0.973 154 Y CA -0.742 56.986 58.100 -0.619 0.000 1.064 154 Y CB 1.850 39.803 38.460 -0.846 0.000 1.207 154 Y HN 0.704 nan 8.280 nan 0.000 0.452 155 C N 2.000 121.052 119.300 -0.413 0.000 2.880 155 C HA 0.946 5.406 4.460 0.001 0.000 0.320 155 C C -0.359 174.379 174.990 -0.420 0.000 1.176 155 C CA -0.229 58.536 59.018 -0.421 0.000 1.390 155 C CB 0.667 28.182 27.740 -0.375 0.000 1.846 155 C HN 1.049 nan 8.230 nan 0.000 0.478 156 G N 2.273 110.807 108.800 -0.443 0.000 2.701 156 G HA2 0.649 4.609 3.960 0.001 0.000 0.300 156 G HA3 0.649 4.609 3.960 0.001 0.000 0.300 156 G C -0.633 174.080 174.900 -0.313 0.000 1.410 156 G CA -0.084 44.781 45.100 -0.391 0.000 1.014 156 G HN 1.367 nan 8.290 nan 0.000 0.509 157 G N 0.681 109.376 108.800 -0.174 0.000 2.522 157 G HA2 0.614 4.575 3.960 0.001 0.000 0.318 157 G HA3 0.614 4.575 3.960 0.001 0.000 0.318 157 G C -0.456 174.378 174.900 -0.109 0.000 1.192 157 G CA -0.316 44.716 45.100 -0.113 0.000 0.988 157 G HN 0.595 nan 8.290 nan 0.000 0.480 158 L N 2.754 123.861 121.223 -0.193 0.000 2.322 158 L HA 0.633 4.974 4.340 0.001 0.000 0.252 158 L C -2.240 174.619 176.870 -0.019 0.000 1.055 158 L CA -2.585 52.103 54.840 -0.253 0.000 0.849 158 L CB 3.147 44.897 42.059 -0.515 0.000 1.446 158 L HN 0.254 nan 8.230 nan 0.000 0.416 159 P HA 0.159 nan 4.420 nan 0.000 0.274 159 P C -0.897 176.618 177.300 0.357 0.000 1.237 159 P CA -0.322 63.004 63.100 0.378 0.000 0.793 159 P CB 0.930 32.735 31.700 0.174 0.000 0.977 160 A N 3.494 126.529 122.820 0.359 0.000 2.466 160 A HA 0.201 4.522 4.320 0.001 0.000 0.238 160 A C -1.278 176.512 177.584 0.344 0.000 1.074 160 A CA -0.820 51.461 52.037 0.406 0.000 0.774 160 A CB -1.330 17.968 19.000 0.497 0.000 1.015 160 A HN 0.388 nan 8.150 nan 0.000 0.498 161 P HA -0.224 nan 4.420 nan 0.000 0.216 161 P C 1.284 178.607 177.300 0.039 0.000 1.153 161 P CA 1.738 64.875 63.100 0.062 0.000 0.858 161 P CB 0.068 31.800 31.700 0.054 0.000 0.789 162 E N -0.613 119.640 120.200 0.088 0.000 2.409 162 E HA -0.063 4.288 4.350 0.001 0.000 0.198 162 E C 0.886 177.524 176.600 0.064 0.000 1.024 162 E CA 1.206 57.634 56.400 0.047 0.000 0.861 162 E CB -0.888 28.834 29.700 0.038 0.000 0.788 162 E HN 0.182 nan 8.360 nan 0.000 0.521 163 S N 0.598 116.369 115.700 0.119 0.000 2.554 163 S HA 0.034 4.505 4.470 0.001 0.000 0.226 163 S C 1.178 175.820 174.600 0.070 0.000 0.980 163 S CA 0.234 58.513 58.200 0.131 0.000 0.939 163 S CB 0.432 63.790 63.200 0.263 0.000 0.832 163 S HN 0.394 nan 8.310 nan 0.000 0.486 164 S N 0.894 116.623 115.700 0.048 0.000 2.679 164 S HA 0.118 4.589 4.470 0.001 0.000 0.233 164 S C 0.022 174.586 174.600 -0.060 0.000 0.951 164 S CA -0.367 57.839 58.200 0.011 0.000 0.973 164 S CB -0.292 62.944 63.200 0.060 0.000 0.778 164 S HN 0.186 nan 8.310 nan 0.000 0.477 165 D N 3.514 123.869 120.400 -0.075 0.000 2.608 165 D HA 0.246 4.886 4.640 0.001 0.000 0.224 165 D C -0.153 176.032 176.300 -0.193 0.000 1.123 165 D CA -0.159 53.773 54.000 -0.113 0.000 1.030 165 D CB -0.648 40.104 40.800 -0.081 0.000 1.093 165 D HN 0.698 nan 8.370 nan 0.000 0.497 166 N N -0.255 118.283 118.700 -0.270 0.000 2.525 166 N HA 0.422 5.162 4.740 0.001 0.000 0.270 166 N C -2.437 172.762 175.510 -0.518 0.000 1.321 166 N CA -1.595 51.136 53.050 -0.532 0.000 0.797 166 N CB 0.949 39.111 38.487 -0.543 0.000 1.529 166 N HN -0.270 nan 8.380 nan 0.000 0.491 167 P HA -0.068 nan 4.420 nan 0.000 0.218 167 P C 0.700 177.831 177.300 -0.283 0.000 1.146 167 P CA 1.203 64.068 63.100 -0.392 0.000 0.820 167 P CB 0.262 31.768 31.700 -0.323 0.000 0.778 168 L N -3.417 117.586 121.223 -0.367 0.000 2.590 168 L HA 0.270 4.610 4.340 0.001 0.000 0.227 168 L C 1.310 178.231 176.870 0.084 0.000 1.099 168 L CA 0.450 55.127 54.840 -0.272 0.000 0.872 168 L CB -0.574 41.284 42.059 -0.335 0.000 1.088 168 L HN 0.057 nan 8.230 nan 0.000 0.479 169 G N 0.331 109.142 108.800 0.018 0.000 2.249 169 G HA2 -0.351 3.609 3.960 0.001 0.000 0.273 169 G HA3 -0.351 3.609 3.960 0.001 0.000 0.273 169 G C -0.285 174.735 174.900 0.200 0.000 1.036 169 G CA 0.421 45.604 45.100 0.138 0.000 0.824 169 G HN 0.367 nan 8.290 nan 0.000 0.504 170 Y N -0.799 119.443 120.300 -0.097 0.000 2.479 170 Y HA 0.589 5.140 4.550 0.001 0.000 0.338 170 Y C -0.473 175.176 175.900 -0.419 0.000 1.055 170 Y CA -1.115 56.853 58.100 -0.220 0.000 1.023 170 Y CB 1.504 39.866 38.460 -0.163 0.000 1.287 170 Y HN 0.115 nan 8.280 nan 0.000 0.447 171 K N 5.201 124.992 120.400 -1.015 0.000 2.469 171 K HA 0.422 4.743 4.320 0.001 0.000 0.254 171 K C -1.672 174.349 176.600 -0.964 0.000 0.939 171 K CA -0.877 54.778 56.287 -1.054 0.000 0.812 171 K CB 2.221 33.790 32.500 -1.551 0.000 1.301 171 K HN 0.469 nan 8.250 nan 0.000 0.433 172 F N 1.462 121.246 119.950 -0.277 0.000 2.504 172 F HA -0.015 4.512 4.527 0.001 0.000 0.369 172 F C 1.529 177.199 175.800 -0.218 0.000 1.082 172 F CA 0.303 58.175 58.000 -0.212 0.000 1.216 172 F CB 0.816 39.759 39.000 -0.095 0.000 1.108 172 F HN 0.625 nan 8.300 nan 0.000 0.554 173 S N 2.807 118.367 115.700 -0.233 0.000 2.733 173 S HA 0.183 4.653 4.470 0.001 0.000 0.247 173 S C -0.638 173.609 174.600 -0.588 0.000 1.043 173 S CA -0.528 57.480 58.200 -0.320 0.000 1.066 173 S CB 0.194 63.405 63.200 0.018 0.000 1.045 173 S HN 0.758 nan 8.310 nan 0.000 0.586 174 W N -0.512 120.267 121.300 -0.867 0.000 3.059 174 W HA 0.617 5.278 4.660 0.001 0.000 0.329 174 W C -0.661 175.802 176.519 -0.093 0.000 1.246 174 W CA -0.937 56.170 57.345 -0.398 0.000 1.190 174 W CB 0.559 29.976 29.460 -0.072 0.000 1.423 174 W HN -0.026 nan 8.180 nan 0.000 0.571 175 S N 2.183 118.054 115.700 0.286 0.000 4.531 175 S HA -0.136 4.334 4.470 0.001 0.000 0.544 175 S C 1.199 175.578 174.600 -0.367 0.000 0.972 175 S CA 1.334 59.581 58.200 0.078 0.000 1.138 175 S CB 0.151 63.498 63.200 0.244 0.000 1.052 175 S HN 0.484 nan 8.310 nan 0.000 0.472 176 S N 5.203 120.674 115.700 -0.383 0.000 2.353 176 S HA -0.237 4.233 4.470 0.001 0.000 0.222 176 S C 1.870 176.238 174.600 -0.388 0.000 1.035 176 S CA 1.693 59.430 58.200 -0.773 0.000 1.025 176 S CB -0.335 62.234 63.200 -1.051 0.000 0.902 176 S HN 0.986 nan 8.310 nan 0.000 0.440 177 R N 1.654 122.015 120.500 -0.231 0.000 2.148 177 R HA 0.111 4.451 4.340 0.001 0.000 0.223 177 R C 2.185 178.437 176.300 -0.080 0.000 1.088 177 R CA 1.414 57.443 56.100 -0.119 0.000 0.985 177 R CB -1.060 29.189 30.300 -0.085 0.000 0.880 177 R HN 0.317 nan 8.270 nan 0.000 0.451 178 G N 0.850 109.594 108.800 -0.094 0.000 2.422 178 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 178 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 178 G C 1.415 176.317 174.900 0.003 0.000 1.146 178 G CA 0.852 45.992 45.100 0.066 0.000 0.769 178 G HN 0.185 nan 8.290 nan 0.000 0.547 179 V N 1.075 120.757 119.914 -0.386 0.000 2.295 179 V HA -0.150 3.970 4.120 0.001 0.000 0.246 179 V C 2.923 179.030 176.094 0.022 0.000 1.049 179 V CA 1.538 63.686 62.300 -0.252 0.000 1.024 179 V CB -0.439 31.235 31.823 -0.247 0.000 0.648 179 V HN 0.355 nan 8.190 nan 0.000 0.447 180 L N -0.873 120.361 121.223 0.018 0.000 2.046 180 L HA -0.173 4.167 4.340 0.001 0.000 0.208 180 L C 2.437 179.355 176.870 0.080 0.000 1.077 180 L CA 1.438 56.311 54.840 0.055 0.000 0.747 180 L CB -0.612 41.474 42.059 0.046 0.000 0.896 180 L HN 0.302 nan 8.230 nan 0.000 0.432 181 L N -0.036 121.243 121.223 0.094 0.000 2.046 181 L HA -0.201 4.139 4.340 0.001 0.000 0.208 181 L C 2.855 179.829 176.870 0.172 0.000 1.077 181 L CA 1.220 56.138 54.840 0.130 0.000 0.747 181 L CB -0.715 41.441 42.059 0.161 0.000 0.896 181 L HN 0.252 nan 8.230 nan 0.000 0.432 182 A N -0.188 122.771 122.820 0.231 0.000 2.070 182 A HA -0.109 4.212 4.320 0.001 0.000 0.220 182 A C 2.135 179.834 177.584 0.191 0.000 1.159 182 A CA 1.096 53.283 52.037 0.250 0.000 0.656 182 A CB -0.586 18.633 19.000 0.365 0.000 0.800 182 A HN 0.414 nan 8.150 nan 0.000 0.453 183 L N -1.370 119.940 121.223 0.146 0.000 2.551 183 L HA -0.038 4.303 4.340 0.001 0.000 0.228 183 L C 2.017 178.898 176.870 0.018 0.000 1.153 183 L CA 0.637 55.522 54.840 0.075 0.000 0.851 183 L CB -0.160 41.933 42.059 0.056 0.000 0.959 183 L HN 0.374 nan 8.230 nan 0.000 0.451 184 R N -1.371 119.159 120.500 0.049 0.000 2.437 184 R HA 0.147 4.487 4.340 0.001 0.000 0.257 184 R C 0.150 176.470 176.300 0.034 0.000 0.927 184 R CA -0.205 55.913 56.100 0.029 0.000 1.078 184 R CB -0.088 30.235 30.300 0.038 0.000 1.161 184 R HN 0.282 nan 8.270 nan 0.000 0.529 185 N N 1.722 120.454 118.700 0.054 0.000 2.468 185 N HA 0.162 4.902 4.740 0.001 0.000 0.265 185 N C -0.368 175.161 175.510 0.033 0.000 1.199 185 N CA -0.304 52.772 53.050 0.043 0.000 0.928 185 N CB 0.852 39.369 38.487 0.049 0.000 1.059 185 N HN 0.203 nan 8.380 nan 0.000 0.467 186 A N 1.874 124.705 122.820 0.018 0.000 2.425 186 A HA 0.556 4.876 4.320 0.001 0.000 0.242 186 A C 0.056 177.658 177.584 0.031 0.000 1.077 186 A CA -0.250 51.798 52.037 0.019 0.000 0.781 186 A CB 0.372 19.373 19.000 0.003 0.000 1.020 186 A HN 0.688 nan 8.150 nan 0.000 0.494 187 A N 0.687 123.543 122.820 0.058 0.000 2.423 187 A HA 0.834 5.155 4.320 0.001 0.000 0.304 187 A C -0.168 177.471 177.584 0.091 0.000 1.104 187 A CA -0.023 52.075 52.037 0.101 0.000 0.757 187 A CB 1.574 20.681 19.000 0.177 0.000 1.313 187 A HN 1.821 nan 8.150 nan 0.000 0.423 188 S N -0.064 115.702 115.700 0.109 0.000 2.533 188 S HA 0.859 5.330 4.470 0.001 0.000 0.271 188 S C -1.238 173.413 174.600 0.084 0.000 1.143 188 S CA -0.483 57.694 58.200 -0.038 0.000 0.891 188 S CB 0.697 63.837 63.200 -0.099 0.000 1.105 188 S HN 1.681 nan 8.310 nan 0.000 0.468 189 F N 0.841 120.739 119.950 -0.086 0.000 2.741 189 F HA 0.653 5.180 4.527 0.001 0.000 0.313 189 F C -2.155 173.583 175.800 -0.104 0.000 1.153 189 F CA -1.426 56.548 58.000 -0.044 0.000 0.931 189 F CB 0.533 39.544 39.000 0.018 0.000 1.335 189 F HN 0.463 nan 8.300 nan 0.000 0.460 190 Y N 1.461 121.936 120.300 0.291 0.000 2.326 190 Y HA 0.538 5.088 4.550 0.001 0.000 0.337 190 Y C -0.067 176.013 175.900 0.299 0.000 1.023 190 Y CA -0.302 57.911 58.100 0.189 0.000 1.143 190 Y CB 1.612 40.171 38.460 0.165 0.000 1.183 190 Y HN 0.579 nan 8.280 nan 0.000 0.485 191 K N 3.499 124.105 120.400 0.342 0.000 2.541 191 K HA 0.204 4.525 4.320 0.001 0.000 0.250 191 K C -1.180 175.547 176.600 0.211 0.000 0.950 191 K CA -0.494 55.980 56.287 0.311 0.000 0.805 191 K CB 0.864 33.574 32.500 0.350 0.000 1.166 191 K HN 0.736 nan 8.250 nan 0.000 0.430 192 D N 3.423 123.937 120.400 0.189 0.000 2.772 192 D HA -0.190 4.451 4.640 0.001 0.000 0.233 192 D C 0.637 177.023 176.300 0.142 0.000 1.143 192 D CA 1.766 55.850 54.000 0.141 0.000 0.700 192 D CB -1.137 39.730 40.800 0.112 0.000 1.076 192 D HN 1.122 nan 8.370 nan 0.000 0.430 193 G N -0.163 108.748 108.800 0.185 0.000 2.179 193 G HA2 -0.357 3.604 3.960 0.001 0.000 0.260 193 G HA3 -0.357 3.604 3.960 0.001 0.000 0.260 193 G C 0.229 175.294 174.900 0.275 0.000 0.977 193 G CA 1.070 46.283 45.100 0.188 0.000 0.641 193 G HN 0.742 nan 8.290 nan 0.000 0.533 194 K N -0.333 120.212 120.400 0.242 0.000 2.385 194 K HA 0.777 5.098 4.320 0.001 0.000 0.248 194 K C -0.270 176.303 176.600 -0.045 0.000 0.955 194 K CA -1.121 55.248 56.287 0.136 0.000 0.816 194 K CB 2.804 35.335 32.500 0.052 0.000 1.250 194 K HN 0.110 nan 8.250 nan 0.000 0.434 195 V N 1.996 121.767 119.914 -0.238 0.000 2.572 195 V HA 0.123 4.244 4.120 0.001 0.000 0.291 195 V C -0.253 175.610 176.094 -0.384 0.000 1.039 195 V CA 0.128 62.143 62.300 -0.475 0.000 1.055 195 V CB 0.892 32.453 31.823 -0.436 0.000 0.969 195 V HN 0.843 nan 8.190 nan 0.000 0.482 196 T N 5.294 119.495 114.554 -0.589 0.000 2.824 196 T HA 0.435 4.786 4.350 0.001 0.000 0.282 196 T C -0.364 173.946 174.700 -0.650 0.000 0.993 196 T CA -0.609 61.117 62.100 -0.624 0.000 0.967 196 T CB 0.906 69.260 68.868 -0.858 0.000 0.960 196 T HN 0.748 nan 8.240 nan 0.000 0.441 197 N N 0.868 119.362 118.700 -0.342 0.000 2.370 197 N HA 0.690 5.430 4.740 0.001 0.000 0.303 197 N C -1.317 174.138 175.510 -0.092 0.000 1.103 197 N CA -0.798 52.130 53.050 -0.204 0.000 0.848 197 N CB 1.994 40.400 38.487 -0.135 0.000 1.235 197 N HN 0.247 nan 8.380 nan 0.000 0.496 198 V N 1.383 121.290 119.914 -0.013 0.000 2.443 198 V HA 0.559 4.680 4.120 0.001 0.000 0.293 198 V C -0.081 176.027 176.094 0.024 0.000 1.021 198 V CA -0.932 61.394 62.300 0.043 0.000 0.848 198 V CB 1.255 33.157 31.823 0.132 0.000 0.998 198 V HN 0.847 nan 8.190 nan 0.000 0.424 199 A N 3.578 126.403 122.820 0.008 0.000 2.462 199 A HA 0.538 4.858 4.320 0.001 0.000 0.243 199 A C 1.612 179.198 177.584 0.004 0.000 1.076 199 A CA 0.558 52.596 52.037 0.001 0.000 0.773 199 A CB 0.393 19.391 19.000 -0.004 0.000 1.010 199 A HN 1.202 nan 8.150 nan 0.000 0.493 200 G N 2.129 110.930 108.800 0.002 0.000 2.529 200 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 200 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 200 G C -0.636 174.257 174.900 -0.011 0.000 1.177 200 G CA 1.520 46.620 45.100 0.001 0.000 0.773 200 G HN 0.634 nan 8.290 nan 0.000 0.573 201 P HA 0.029 nan 4.420 nan 0.000 0.228 201 P C 0.956 178.240 177.300 -0.026 0.000 1.151 201 P CA 0.975 64.066 63.100 -0.016 0.000 0.770 201 P CB 0.129 31.824 31.700 -0.009 0.000 0.786 202 E N -1.833 118.354 120.200 -0.021 0.000 2.558 202 E HA 0.089 4.440 4.350 0.001 0.000 0.205 202 E C 1.198 177.782 176.600 -0.026 0.000 1.006 202 E CA -0.288 56.099 56.400 -0.022 0.000 0.961 202 E CB -0.201 29.496 29.700 -0.006 0.000 1.044 202 E HN 0.099 nan 8.360 nan 0.000 0.465 203 L N 0.777 121.971 121.223 -0.048 0.000 1.994 203 L HA -0.172 4.169 4.340 0.001 0.000 0.208 203 L C 1.982 178.763 176.870 -0.148 0.000 1.071 203 L CA 1.763 56.557 54.840 -0.078 0.000 0.745 203 L CB -0.151 41.837 42.059 -0.119 0.000 0.892 203 L HN 0.171 nan 8.230 nan 0.000 0.431 204 M N -0.543 118.939 119.600 -0.197 0.000 2.202 204 M HA -0.134 4.346 4.480 0.001 0.000 0.262 204 M C 2.313 178.572 176.300 -0.067 0.000 1.063 204 M CA 1.624 56.807 55.300 -0.195 0.000 1.097 204 M CB -1.771 30.727 32.600 -0.169 0.000 1.382 204 M HN 0.459 nan 8.290 nan 0.000 0.413 205 A N 0.143 122.938 122.820 -0.042 0.000 2.121 205 A HA -0.084 4.237 4.320 0.001 0.000 0.218 205 A C 2.152 179.758 177.584 0.036 0.000 1.154 205 A CA 1.849 53.883 52.037 -0.004 0.000 0.679 205 A CB -0.987 18.008 19.000 -0.009 0.000 0.795 205 A HN 0.622 nan 8.150 nan 0.000 0.458 206 T N -2.616 111.970 114.554 0.053 0.000 3.113 206 T HA 0.456 4.806 4.350 0.001 0.000 0.256 206 T C 0.874 175.650 174.700 0.128 0.000 1.131 206 T CA 0.430 62.589 62.100 0.098 0.000 1.074 206 T CB -0.542 68.403 68.868 0.129 0.000 0.944 206 T HN 0.649 nan 8.240 nan 0.000 0.516 207 A N 2.157 125.064 122.820 0.145 0.000 2.546 207 A HA 0.461 4.782 4.320 0.001 0.000 0.243 207 A C 0.264 177.938 177.584 0.150 0.000 1.063 207 A CA 0.039 52.199 52.037 0.204 0.000 0.757 207 A CB 0.112 19.258 19.000 0.244 0.000 0.991 207 A HN 0.363 nan 8.150 nan 0.000 0.503 208 K N 2.383 122.869 120.400 0.143 0.000 2.469 208 K HA 0.489 4.809 4.320 0.001 0.000 0.254 208 K C -3.113 173.566 176.600 0.132 0.000 0.939 208 K CA -2.152 54.206 56.287 0.118 0.000 0.812 208 K CB 1.554 34.112 32.500 0.098 0.000 1.301 208 K HN 0.278 nan 8.250 nan 0.000 0.433 209 P HA -0.003 nan 4.420 nan 0.000 0.265 209 P C -1.125 176.270 177.300 0.158 0.000 1.193 209 P CA 0.243 63.431 63.100 0.147 0.000 0.765 209 P CB 0.135 31.904 31.700 0.116 0.000 0.823 210 Y N 4.176 124.496 120.300 0.032 0.000 2.332 210 Y HA 0.451 5.001 4.550 0.001 0.000 0.326 210 Y C -1.059 174.874 175.900 0.055 0.000 0.978 210 Y CA -1.272 56.788 58.100 -0.066 0.000 1.205 210 Y CB 0.469 38.747 38.460 -0.303 0.000 1.131 210 Y HN 0.205 nan 8.280 nan 0.000 0.462 211 F N 7.394 127.099 119.950 -0.409 0.000 2.427 211 F HA 0.406 4.933 4.527 0.001 0.000 0.352 211 F C -0.118 175.502 175.800 -0.301 0.000 1.100 211 F CA 0.252 58.112 58.000 -0.233 0.000 1.191 211 F CB 0.547 39.434 39.000 -0.189 0.000 1.128 211 F HN 0.589 nan 8.300 nan 0.000 0.533 212 I N 3.997 124.073 120.570 -0.824 0.000 3.746 212 I HA 0.124 4.294 4.170 0.001 0.000 0.262 212 I C -0.905 174.643 176.117 -0.949 0.000 1.153 212 I CA -0.430 60.434 61.300 -0.727 0.000 1.395 212 I CB 0.438 38.145 38.000 -0.488 0.000 1.589 212 I HN 0.344 nan 8.210 nan 0.000 0.441 213 Y N 0.471 120.406 120.300 -0.609 0.000 2.512 213 Y HA 0.298 4.849 4.550 0.001 0.000 0.348 213 Y C -1.925 173.694 175.900 -0.468 0.000 0.990 213 Y CA -2.046 55.802 58.100 -0.420 0.000 1.033 213 Y CB 1.421 39.861 38.460 -0.033 0.000 1.259 213 Y HN -0.178 nan 8.280 nan 0.000 0.461 214 P HA -0.194 nan 4.420 nan 0.000 0.217 214 P C 1.439 178.739 177.300 0.001 0.000 1.151 214 P CA 2.095 65.300 63.100 0.176 0.000 0.849 214 P CB 0.151 31.959 31.700 0.181 0.000 0.787 215 G N -2.181 106.526 108.800 -0.154 0.000 2.448 215 G HA2 -0.087 3.873 3.960 0.001 0.000 0.218 215 G HA3 -0.087 3.873 3.960 0.001 0.000 0.218 215 G C 0.310 174.969 174.900 -0.401 0.000 1.135 215 G CA 0.033 44.942 45.100 -0.318 0.000 0.784 215 G HN 0.212 nan 8.290 nan 0.000 0.543 216 F N 0.171 119.995 119.950 -0.210 0.000 2.379 216 F HA 0.553 5.081 4.527 0.001 0.000 0.332 216 F C 0.616 176.149 175.800 -0.446 0.000 1.096 216 F CA -0.844 56.862 58.000 -0.490 0.000 1.105 216 F CB 1.896 40.298 39.000 -0.997 0.000 1.189 216 F HN 0.003 nan 8.300 nan 0.000 0.515 217 A N 4.441 127.128 122.820 -0.221 0.000 3.056 217 A HA 0.501 4.821 4.320 0.001 0.000 0.328 217 A C -0.933 176.689 177.584 0.064 0.000 1.233 217 A CA -0.402 51.597 52.037 -0.064 0.000 0.965 217 A CB -0.811 18.160 19.000 -0.049 0.000 1.123 217 A HN 0.673 nan 8.150 nan 0.000 0.502 218 F N 0.824 120.899 119.950 0.209 0.000 2.379 218 F HA 0.521 5.048 4.527 0.001 0.000 0.332 218 F C 0.641 176.509 175.800 0.114 0.000 1.096 218 F CA -0.669 57.415 58.000 0.141 0.000 1.105 218 F CB 1.866 40.881 39.000 0.024 0.000 1.189 218 F HN 0.317 nan 8.300 nan 0.000 0.515 219 V N -0.011 120.084 119.914 0.303 0.000 2.914 219 V HA 0.992 5.112 4.120 0.001 0.000 0.314 219 V C -0.845 175.294 176.094 0.076 0.000 1.084 219 V CA -0.958 61.463 62.300 0.202 0.000 0.963 219 V CB 1.303 33.261 31.823 0.225 0.000 1.025 219 V HN 0.964 nan 8.190 nan 0.000 0.432 220 A N 2.777 125.615 122.820 0.030 0.000 2.539 220 A HA 1.023 5.343 4.320 0.001 0.000 0.296 220 A C -1.307 176.300 177.584 0.038 0.000 1.073 220 A CA -0.709 51.247 52.037 -0.135 0.000 0.700 220 A CB 1.945 20.683 19.000 -0.436 0.000 1.296 220 A HN 1.955 nan 8.150 nan 0.000 0.405 221 Y N -1.486 118.829 120.300 0.025 0.000 2.588 221 Y HA 0.787 5.337 4.550 0.001 0.000 0.343 221 Y C -3.160 172.716 175.900 -0.040 0.000 1.065 221 Y CA -3.231 54.877 58.100 0.013 0.000 1.038 221 Y CB 0.633 39.115 38.460 0.036 0.000 1.297 221 Y HN 0.402 nan 8.280 nan 0.000 0.467 222 P HA 0.063 nan 4.420 nan 0.000 0.268 222 P C -0.935 176.403 177.300 0.064 0.000 1.205 222 P CA 0.039 63.118 63.100 -0.035 0.000 0.771 222 P CB 0.539 32.259 31.700 0.032 0.000 0.858 223 N N 3.369 122.027 118.700 -0.070 0.000 2.558 223 N HA 0.252 4.992 4.740 0.001 0.000 0.242 223 N C -0.269 175.222 175.510 -0.031 0.000 0.979 223 N CA -0.339 52.692 53.050 -0.031 0.000 0.931 223 N CB -0.019 38.392 38.487 -0.127 0.000 1.122 223 N HN 0.316 nan 8.380 nan 0.000 0.508 224 R N 0.212 120.713 120.500 0.001 0.000 3.797 224 R HA -0.240 4.101 4.340 0.001 0.000 0.502 224 R C -0.943 175.361 176.300 0.007 0.000 0.241 224 R CA 0.865 56.941 56.100 -0.040 0.000 1.568 224 R CB -0.853 29.342 30.300 -0.176 0.000 1.016 224 R HN 0.610 nan 8.270 nan 0.000 0.558 225 D N -0.078 120.318 120.400 -0.008 0.000 2.339 225 D HA 0.251 4.891 4.640 0.001 0.000 0.241 225 D C 0.047 176.430 176.300 0.137 0.000 1.183 225 D CA 0.228 54.254 54.000 0.043 0.000 0.859 225 D CB 1.113 41.913 40.800 0.000 0.000 1.067 225 D HN 0.402 nan 8.370 nan 0.000 0.484 226 S N 1.447 117.254 115.700 0.179 0.000 2.503 226 S HA -0.091 4.380 4.470 0.001 0.000 0.217 226 S C 2.043 176.875 174.600 0.386 0.000 0.999 226 S CA 0.694 59.067 58.200 0.288 0.000 0.914 226 S CB 0.070 63.388 63.200 0.196 0.000 0.782 226 S HN 0.762 nan 8.310 nan 0.000 0.520 227 T N 1.316 116.015 114.554 0.241 0.000 2.737 227 T HA -0.063 4.287 4.350 0.001 0.000 0.269 227 T C -0.935 173.943 174.700 0.297 0.000 1.040 227 T CA 1.206 63.481 62.100 0.292 0.000 1.142 227 T CB -1.880 66.959 68.868 -0.049 0.000 0.861 227 T HN 0.262 nan 8.240 nan 0.000 0.456 228 P HA -0.010 nan 4.420 nan 0.000 0.222 228 P C 0.579 177.766 177.300 -0.188 0.000 1.147 228 P CA 0.751 63.815 63.100 -0.059 0.000 0.790 228 P CB -0.355 31.238 31.700 -0.179 0.000 0.780 229 Y N -0.216 120.045 120.300 -0.064 0.000 2.574 229 Y HA -0.087 4.463 4.550 0.001 0.000 0.294 229 Y C 2.338 178.179 175.900 -0.098 0.000 1.142 229 Y CA 0.993 58.954 58.100 -0.231 0.000 1.314 229 Y CB -0.597 37.643 38.460 -0.366 0.000 0.991 229 Y HN -0.064 nan 8.280 nan 0.000 0.555 230 K N 0.469 120.929 120.400 0.099 0.000 2.057 230 K HA -0.223 4.097 4.320 0.001 0.000 0.207 230 K C 1.370 177.975 176.600 0.008 0.000 1.049 230 K CA 1.984 58.286 56.287 0.026 0.000 0.931 230 K CB 0.159 32.614 32.500 -0.075 0.000 0.714 230 K HN 0.212 nan 8.250 nan 0.000 0.440 231 E N -0.368 119.819 120.200 -0.021 0.000 2.127 231 E HA 0.031 4.381 4.350 0.001 0.000 0.191 231 E C 1.892 178.456 176.600 -0.060 0.000 0.964 231 E CA 0.509 56.888 56.400 -0.036 0.000 0.832 231 E CB -0.004 29.668 29.700 -0.047 0.000 0.790 231 E HN 0.147 nan 8.360 nan 0.000 0.465 232 R N -0.410 119.992 120.500 -0.163 0.000 2.091 232 R HA -0.124 4.216 4.340 0.001 0.000 0.238 232 R C 0.989 177.289 176.300 0.000 0.000 1.136 232 R CA 1.220 57.184 56.100 -0.228 0.000 0.959 232 R CB -0.042 29.877 30.300 -0.636 0.000 0.856 232 R HN 0.226 nan 8.270 nan 0.000 0.437 233 Y N 0.232 120.512 120.300 -0.033 0.000 2.457 233 Y HA 0.175 4.725 4.550 0.001 0.000 0.263 233 Y C 0.185 176.069 175.900 -0.027 0.000 1.164 233 Y CA -0.228 57.844 58.100 -0.046 0.000 1.274 233 Y CB 0.040 38.429 38.460 -0.118 0.000 1.097 233 Y HN 0.103 nan 8.280 nan 0.000 0.523 234 Q N 0.558 120.442 119.800 0.139 0.000 2.460 234 Q HA -0.190 4.150 4.340 0.001 0.000 0.311 234 Q C -0.321 175.787 176.000 0.180 0.000 1.396 234 Q CA 0.756 56.627 55.803 0.112 0.000 0.838 234 Q CB -2.036 26.764 28.738 0.104 0.000 1.140 234 Q HN 0.643 nan 8.270 nan 0.000 0.415 235 I N -3.672 116.981 120.570 0.138 0.000 2.954 235 I HA 0.285 4.456 4.170 0.001 0.000 0.312 235 I C -1.795 174.355 176.117 0.056 0.000 1.391 235 I CA -2.189 59.203 61.300 0.154 0.000 0.906 235 I CB 0.663 38.751 38.000 0.146 0.000 2.079 235 I HN -0.126 nan 8.210 nan 0.000 0.618 236 P HA -0.195 nan 4.420 nan 0.000 0.222 236 P C 1.092 178.369 177.300 -0.038 0.000 1.147 236 P CA 1.394 64.470 63.100 -0.040 0.000 0.790 236 P CB 0.195 31.874 31.700 -0.035 0.000 0.780 237 E N 0.310 120.514 120.200 0.007 0.000 2.502 237 E HA 0.051 4.402 4.350 0.001 0.000 0.194 237 E C 0.498 177.122 176.600 0.040 0.000 1.062 237 E CA -0.075 56.339 56.400 0.023 0.000 0.867 237 E CB -0.498 29.228 29.700 0.045 0.000 0.888 237 E HN 0.056 nan 8.360 nan 0.000 0.510 238 A N 1.615 124.457 122.820 0.035 0.000 2.362 238 A HA 0.155 4.475 4.320 0.001 0.000 0.276 238 A C 0.285 177.878 177.584 0.016 0.000 1.153 238 A CA -0.411 51.664 52.037 0.064 0.000 0.813 238 A CB 0.463 19.531 19.000 0.113 0.000 1.081 238 A HN 0.000 nan 8.150 nan 0.000 0.507 239 D N 0.963 121.409 120.400 0.077 0.000 2.271 239 D HA 0.009 4.650 4.640 0.001 0.000 0.206 239 D C -0.265 176.139 176.300 0.173 0.000 0.967 239 D CA 1.025 55.084 54.000 0.098 0.000 0.867 239 D CB 0.220 41.082 40.800 0.104 0.000 0.960 239 D HN 0.548 nan 8.370 nan 0.000 0.509 240 N N 0.608 119.422 118.700 0.191 0.000 2.346 240 N HA 0.410 5.150 4.740 0.001 0.000 0.289 240 N C -0.708 174.967 175.510 0.275 0.000 1.027 240 N CA -0.276 52.925 53.050 0.250 0.000 0.864 240 N CB 2.745 41.351 38.487 0.198 0.000 1.370 240 N HN -0.055 nan 8.380 nan 0.000 0.481 241 I N 1.844 122.626 120.570 0.355 0.000 2.529 241 I HA 0.369 4.539 4.170 0.001 0.000 0.284 241 I C -1.020 175.281 176.117 0.306 0.000 1.088 241 I CA -0.773 60.755 61.300 0.381 0.000 1.062 241 I CB 2.058 40.318 38.000 0.432 0.000 1.218 241 I HN 0.010 nan 8.210 nan 0.000 0.442 242 V N 5.856 125.827 119.914 0.095 0.000 2.777 242 V HA 0.494 4.614 4.120 0.001 0.000 0.306 242 V C -0.448 175.415 176.094 -0.385 0.000 1.112 242 V CA -0.715 61.509 62.300 -0.126 0.000 0.917 242 V CB 2.591 34.236 31.823 -0.296 0.000 1.018 242 V HN 0.639 nan 8.190 nan 0.000 0.426 243 R N 2.182 122.456 120.500 -0.377 0.000 2.343 243 R HA 0.767 5.107 4.340 0.001 0.000 0.320 243 R C 0.112 176.034 176.300 -0.629 0.000 0.956 243 R CA -0.352 55.447 56.100 -0.502 0.000 0.836 243 R CB 2.183 32.278 30.300 -0.341 0.000 1.151 243 R HN 0.945 nan 8.270 nan 0.000 0.450 244 G N 0.626 108.824 108.800 -1.002 0.000 2.818 244 G HA2 0.503 4.463 3.960 0.001 0.000 0.286 244 G HA3 0.503 4.463 3.960 0.001 0.000 0.286 244 G C -1.059 173.483 174.900 -0.598 0.000 1.364 244 G CA -0.332 44.255 45.100 -0.855 0.000 0.938 244 G HN 0.341 nan 8.290 nan 0.000 0.490 245 T N 0.473 114.711 114.554 -0.527 0.000 2.856 245 T HA 0.590 4.940 4.350 0.001 0.000 0.283 245 T C -0.321 174.003 174.700 -0.627 0.000 1.008 245 T CA -0.224 61.532 62.100 -0.573 0.000 0.997 245 T CB 1.303 69.788 68.868 -0.639 0.000 0.992 245 T HN 0.319 nan 8.240 nan 0.000 0.454 246 L N 3.187 124.099 121.223 -0.519 0.000 2.325 246 L HA 0.720 5.061 4.340 0.001 0.000 0.278 246 L C 0.380 177.001 176.870 -0.415 0.000 1.023 246 L CA -1.020 53.525 54.840 -0.493 0.000 0.811 246 L CB 1.122 42.759 42.059 -0.703 0.000 1.249 246 L HN 0.349 nan 8.230 nan 0.000 0.431 247 R N 1.155 121.502 120.500 -0.255 0.000 2.885 247 R HA 0.502 4.843 4.340 0.001 0.000 0.260 247 R C -1.338 174.961 176.300 -0.002 0.000 1.107 247 R CA -0.910 55.031 56.100 -0.266 0.000 0.978 247 R CB 1.671 31.816 30.300 -0.259 0.000 1.227 247 R HN 0.396 nan 8.270 nan 0.000 0.473 248 Y N 1.288 121.649 120.300 0.101 0.000 2.403 248 Y HA 0.142 4.693 4.550 0.001 0.000 0.323 248 Y C 0.937 176.942 175.900 0.174 0.000 1.226 248 Y CA -0.923 57.262 58.100 0.143 0.000 1.235 248 Y CB 1.299 39.815 38.460 0.093 0.000 1.248 248 Y HN 0.398 nan 8.280 nan 0.000 0.489 249 Q N 1.027 121.023 119.800 0.326 0.000 2.348 249 Q HA 0.117 4.458 4.340 0.001 0.000 0.331 249 Q C 0.838 176.974 176.000 0.227 0.000 1.099 249 Q CA 0.909 56.847 55.803 0.225 0.000 1.021 249 Q CB 0.142 28.963 28.738 0.138 0.000 1.166 249 Q HN 1.004 nan 8.270 nan 0.000 0.393 250 G N 2.613 111.541 108.800 0.215 0.000 2.268 250 G HA2 -0.401 3.559 3.960 0.001 0.000 0.240 250 G HA3 -0.401 3.559 3.960 0.001 0.000 0.240 250 G C 0.183 175.230 174.900 0.244 0.000 1.010 250 G CA 0.291 45.512 45.100 0.202 0.000 0.618 250 G HN 0.748 nan 8.290 nan 0.000 0.516 251 F N 3.356 123.388 119.950 0.138 0.000 2.046 251 F HA 0.023 4.550 4.527 0.001 0.000 0.297 251 F C 0.785 176.647 175.800 0.103 0.000 1.123 251 F CA 2.795 60.853 58.000 0.097 0.000 1.199 251 F CB -0.677 38.378 39.000 0.091 0.000 0.972 251 F HN 0.247 nan 8.300 nan 0.000 0.474 252 P HA -0.220 nan 4.420 nan 0.000 0.216 252 P C 1.096 178.376 177.300 -0.034 0.000 1.150 252 P CA 1.896 65.044 63.100 0.081 0.000 0.837 252 P CB -0.177 31.642 31.700 0.198 0.000 0.786 253 Q N -0.959 118.856 119.800 0.026 0.000 2.124 253 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 253 Q C 2.156 178.126 176.000 -0.048 0.000 0.977 253 Q CA 1.296 57.088 55.803 -0.019 0.000 0.850 253 Q CB -1.165 27.587 28.738 0.024 0.000 0.901 253 Q HN 0.274 nan 8.270 nan 0.000 0.429 254 F N 0.179 120.023 119.950 -0.176 0.000 2.102 254 F HA -0.210 4.318 4.527 0.001 0.000 0.298 254 F C 1.564 177.196 175.800 -0.281 0.000 1.105 254 F CA 0.698 58.575 58.000 -0.205 0.000 1.239 254 F CB 0.137 39.005 39.000 -0.220 0.000 0.991 254 F HN 0.039 nan 8.300 nan 0.000 0.474 255 I N 0.716 121.241 120.570 -0.075 0.000 2.252 255 I HA -0.258 3.912 4.170 0.001 0.000 0.245 255 I C 2.263 178.312 176.117 -0.112 0.000 1.102 255 I CA 1.292 62.487 61.300 -0.175 0.000 1.385 255 I CB -1.422 36.334 38.000 -0.405 0.000 1.064 255 I HN 0.137 nan 8.210 nan 0.000 0.414 256 K N 1.522 121.843 120.400 -0.133 0.000 2.074 256 K HA -0.161 4.159 4.320 0.001 0.000 0.209 256 K C 1.984 178.501 176.600 -0.138 0.000 1.048 256 K CA 1.594 57.802 56.287 -0.131 0.000 0.926 256 K CB -0.566 31.847 32.500 -0.145 0.000 0.713 256 K HN 0.135 nan 8.250 nan 0.000 0.444 257 V N 0.596 120.396 119.914 -0.189 0.000 2.295 257 V HA -0.233 3.887 4.120 0.001 0.000 0.246 257 V C 2.214 178.273 176.094 -0.057 0.000 1.049 257 V CA 1.638 63.816 62.300 -0.202 0.000 1.024 257 V CB -0.507 31.138 31.823 -0.296 0.000 0.648 257 V HN 0.207 nan 8.190 nan 0.000 0.447 258 L N -0.328 120.881 121.223 -0.023 0.000 2.042 258 L HA -0.145 4.195 4.340 0.001 0.000 0.210 258 L C 2.383 179.334 176.870 0.134 0.000 1.076 258 L CA 1.591 56.481 54.840 0.084 0.000 0.749 258 L CB -1.062 41.030 42.059 0.056 0.000 0.893 258 L HN 0.147 nan 8.230 nan 0.000 0.432 259 V N -0.478 119.463 119.914 0.046 0.000 2.307 259 V HA -0.270 3.851 4.120 0.001 0.000 0.245 259 V C 2.183 178.298 176.094 0.035 0.000 1.045 259 V CA 1.788 64.110 62.300 0.037 0.000 1.024 259 V CB -0.583 31.233 31.823 -0.012 0.000 0.651 259 V HN 0.391 nan 8.190 nan 0.000 0.449 260 D N 0.572 120.974 120.400 0.004 0.000 2.149 260 D HA -0.133 4.508 4.640 0.001 0.000 0.198 260 D C 1.825 178.148 176.300 0.038 0.000 0.990 260 D CA 1.797 55.797 54.000 0.001 0.000 0.839 260 D CB -0.245 40.529 40.800 -0.043 0.000 0.948 260 D HN 0.652 nan 8.370 nan 0.000 0.460 261 I N -3.634 116.988 120.570 0.086 0.000 3.735 261 I HA 0.307 4.477 4.170 0.001 0.000 0.310 261 I C 1.139 177.315 176.117 0.098 0.000 1.270 261 I CA 0.484 61.858 61.300 0.123 0.000 1.207 261 I CB -0.093 38.036 38.000 0.214 0.000 1.013 261 I HN 0.006 nan 8.210 nan 0.000 0.452 262 G N 1.219 110.069 108.800 0.083 0.000 2.141 262 G HA2 -0.312 3.648 3.960 0.001 0.000 0.242 262 G HA3 -0.312 3.648 3.960 0.001 0.000 0.242 262 G C 0.305 175.208 174.900 0.006 0.000 0.982 262 G CA 0.218 45.334 45.100 0.027 0.000 0.662 262 G HN 0.480 nan 8.290 nan 0.000 0.527 263 F N 0.032 120.022 119.950 0.068 0.000 2.661 263 F HA 0.352 4.880 4.527 0.000 0.000 0.298 263 F C 2.143 177.983 175.800 0.067 0.000 1.137 263 F CA 0.907 58.959 58.000 0.087 0.000 1.454 263 F CB 0.256 39.305 39.000 0.083 0.000 1.103 263 F HN 0.233 nan 8.300 nan 0.000 0.577 264 L N -0.941 120.393 121.223 0.185 0.000 2.872 264 L HA 0.187 4.528 4.340 0.001 0.000 0.245 264 L C 0.695 177.604 176.870 0.065 0.000 1.211 264 L CA -0.144 54.767 54.840 0.117 0.000 1.013 264 L CB -0.094 42.016 42.059 0.085 0.000 1.326 264 L HN -0.114 nan 8.230 nan 0.000 0.525 265 S N 0.459 116.187 115.700 0.047 0.000 2.537 265 S HA 0.152 4.623 4.470 0.001 0.000 0.275 265 S C 0.416 175.018 174.600 0.003 0.000 1.272 265 S CA -0.593 57.616 58.200 0.015 0.000 1.050 265 S CB 0.943 64.142 63.200 -0.002 0.000 0.961 265 S HN 0.434 nan 8.310 nan 0.000 0.496 266 D N 2.061 122.457 120.400 -0.007 0.000 2.463 266 D HA 0.124 4.765 4.640 0.001 0.000 0.224 266 D C 0.202 176.479 176.300 -0.039 0.000 1.174 266 D CA -0.332 53.654 54.000 -0.022 0.000 0.829 266 D CB -0.086 40.702 40.800 -0.020 0.000 0.993 266 D HN 0.640 nan 8.370 nan 0.000 0.497 267 E N 1.484 121.660 120.200 -0.042 0.000 2.290 267 E HA 0.001 4.351 4.350 0.001 0.000 0.277 267 E C -0.313 176.236 176.600 -0.085 0.000 1.035 267 E CA -0.485 55.885 56.400 -0.050 0.000 0.873 267 E CB 0.591 30.269 29.700 -0.036 0.000 1.029 267 E HN 0.026 nan 8.360 nan 0.000 0.419 268 E N 3.820 123.969 120.200 -0.086 0.000 2.417 268 E HA -0.003 4.347 4.350 0.001 0.000 0.261 268 E C -0.504 176.002 176.600 -0.158 0.000 1.000 268 E CA 0.388 56.717 56.400 -0.119 0.000 0.919 268 E CB 0.742 30.388 29.700 -0.090 0.000 0.955 268 E HN 0.458 nan 8.360 nan 0.000 0.455 269 Q N 3.505 123.139 119.800 -0.277 0.000 2.331 269 Q HA 0.251 4.591 4.340 0.001 0.000 0.267 269 Q C -1.851 173.894 176.000 -0.423 0.000 1.006 269 Q CA -1.987 53.566 55.803 -0.416 0.000 0.818 269 Q CB 1.652 29.863 28.738 -0.879 0.000 1.276 269 Q HN 0.128 nan 8.270 nan 0.000 0.450 270 P HA -0.164 nan 4.420 nan 0.000 0.215 270 P C 1.065 178.299 177.300 -0.110 0.000 1.153 270 P CA 1.298 64.331 63.100 -0.111 0.000 0.853 270 P CB -0.074 31.625 31.700 -0.002 0.000 0.788 271 F N -1.775 118.148 119.950 -0.044 0.000 2.546 271 F HA 0.036 4.564 4.527 0.001 0.000 0.298 271 F C 1.241 176.997 175.800 -0.073 0.000 1.120 271 F CA 0.758 58.726 58.000 -0.052 0.000 1.456 271 F CB -1.496 37.475 39.000 -0.047 0.000 1.088 271 F HN -0.191 nan 8.300 nan 0.000 0.572 272 L N 0.836 121.717 121.223 -0.570 0.000 2.685 272 L HA 0.204 4.545 4.340 0.001 0.000 0.233 272 L C 0.999 177.735 176.870 -0.224 0.000 1.173 272 L CA 0.176 54.780 54.840 -0.394 0.000 0.961 272 L CB -0.348 41.389 42.059 -0.537 0.000 1.217 272 L HN 0.182 nan 8.230 nan 0.000 0.478 273 K N -0.214 120.092 120.400 -0.157 0.000 2.374 273 K HA 0.190 4.511 4.320 0.001 0.000 0.202 273 K C 0.187 176.743 176.600 -0.073 0.000 1.040 273 K CA -0.039 56.184 56.287 -0.107 0.000 1.085 273 K CB 1.067 33.513 32.500 -0.091 0.000 0.873 273 K HN 0.129 nan 8.250 nan 0.000 0.539 274 E N 1.063 121.226 120.200 -0.062 0.000 2.210 274 E HA 0.374 4.724 4.350 0.001 0.000 0.266 274 E C -0.951 175.613 176.600 -0.060 0.000 0.883 274 E CA -0.576 55.800 56.400 -0.041 0.000 0.761 274 E CB 1.510 31.204 29.700 -0.009 0.000 1.156 274 E HN 0.168 nan 8.360 nan 0.000 0.412 275 A N 6.530 129.314 122.820 -0.061 0.000 3.065 275 A HA 0.152 4.472 4.320 0.001 0.000 0.262 275 A C 0.547 178.089 177.584 -0.071 0.000 1.901 275 A CA -0.084 51.906 52.037 -0.079 0.000 1.475 275 A CB -1.479 17.486 19.000 -0.058 0.000 0.984 275 A HN 0.556 nan 8.150 nan 0.000 0.618 276 I N -2.471 118.052 120.570 -0.079 0.000 2.834 276 I HA 0.530 4.701 4.170 0.001 0.000 0.305 276 I C -2.675 173.396 176.117 -0.076 0.000 1.008 276 I CA -2.901 58.369 61.300 -0.050 0.000 1.273 276 I CB 0.653 38.645 38.000 -0.013 0.000 1.432 276 I HN 0.025 nan 8.210 nan 0.000 0.557 277 P HA 0.017 nan 4.420 nan 0.000 0.268 277 P C -0.279 177.069 177.300 0.080 0.000 1.205 277 P CA 0.181 63.303 63.100 0.037 0.000 0.771 277 P CB 0.367 32.109 31.700 0.071 0.000 0.858 278 W N 2.592 123.939 121.300 0.079 0.000 2.325 278 W HA -0.229 4.431 4.660 0.000 0.000 0.299 278 W C 2.098 178.701 176.519 0.141 0.000 1.215 278 W CA 1.190 58.601 57.345 0.110 0.000 1.244 278 W CB -0.345 29.165 29.460 0.083 0.000 1.140 278 W HN 0.425 nan 8.180 nan 0.000 0.523 279 K N 0.070 120.701 120.400 0.385 0.000 2.034 279 K HA -0.273 4.047 4.320 0.001 0.000 0.214 279 K C 1.664 178.395 176.600 0.218 0.000 1.051 279 K CA 2.196 58.656 56.287 0.289 0.000 0.931 279 K CB -0.503 32.107 32.500 0.183 0.000 0.715 279 K HN 0.311 nan 8.250 nan 0.000 0.446 280 E N 0.276 120.560 120.200 0.141 0.000 2.072 280 E HA -0.174 4.177 4.350 0.001 0.000 0.191 280 E C 2.153 178.774 176.600 0.036 0.000 0.985 280 E CA 0.959 57.390 56.400 0.052 0.000 0.801 280 E CB -0.153 29.555 29.700 0.013 0.000 0.750 280 E HN 0.351 nan 8.360 nan 0.000 0.452 281 A N 1.206 124.095 122.820 0.116 0.000 1.883 281 A HA -0.203 4.118 4.320 0.001 0.000 0.217 281 A C 2.434 180.166 177.584 0.248 0.000 1.186 281 A CA 2.088 54.228 52.037 0.171 0.000 0.624 281 A CB -1.044 17.977 19.000 0.035 0.000 0.822 281 A HN 0.184 nan 8.150 nan 0.000 0.444 282 T N -0.445 114.370 114.554 0.435 0.000 2.746 282 T HA -0.201 4.150 4.350 0.001 0.000 0.267 282 T C 2.075 176.901 174.700 0.211 0.000 1.039 282 T CA 1.566 63.939 62.100 0.456 0.000 1.142 282 T CB -0.278 68.966 68.868 0.626 0.000 0.866 282 T HN 0.630 nan 8.240 nan 0.000 0.444 283 Q N 0.615 120.496 119.800 0.135 0.000 2.030 283 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 283 Q C 2.151 178.107 176.000 -0.073 0.000 0.986 283 Q CA 1.362 57.182 55.803 0.029 0.000 0.843 283 Q CB 0.015 28.749 28.738 -0.007 0.000 0.904 283 Q HN 0.273 nan 8.270 nan 0.000 0.420 284 K N 0.366 120.637 120.400 -0.216 0.000 2.057 284 K HA -0.093 4.227 4.320 0.001 0.000 0.206 284 K C 2.160 178.649 176.600 -0.185 0.000 1.050 284 K CA 1.059 57.094 56.287 -0.421 0.000 0.935 284 K CB -0.409 31.317 32.500 -1.290 0.000 0.715 284 K HN 0.365 nan 8.250 nan 0.000 0.439 285 I N 0.813 121.346 120.570 -0.061 0.000 2.179 285 I HA -0.237 3.934 4.170 0.001 0.000 0.242 285 I C 2.177 178.246 176.117 -0.079 0.000 1.088 285 I CA 1.070 62.337 61.300 -0.055 0.000 1.357 285 I CB -0.255 37.546 38.000 -0.332 0.000 1.051 285 I HN -0.166 nan 8.210 nan 0.000 0.409 286 V N -0.117 119.778 119.914 -0.032 0.000 3.129 286 V HA -0.066 4.055 4.120 0.001 0.000 0.259 286 V C 0.756 176.863 176.094 0.021 0.000 1.116 286 V CA 0.551 62.874 62.300 0.038 0.000 1.127 286 V CB -0.833 31.073 31.823 0.139 0.000 0.742 286 V HN 0.470 nan 8.190 nan 0.000 0.474 287 K N -0.368 120.026 120.400 -0.011 0.000 3.239 287 K HA -0.154 4.167 4.320 0.001 0.000 0.270 287 K C 0.129 176.722 176.600 -0.011 0.000 1.083 287 K CA 0.337 56.609 56.287 -0.024 0.000 0.782 287 K CB -1.605 30.888 32.500 -0.013 0.000 1.290 287 K HN 0.537 nan 8.250 nan 0.000 0.474 288 A N 0.649 123.463 122.820 -0.009 0.000 2.279 288 A HA 0.490 4.810 4.320 0.001 0.000 0.303 288 A C 1.247 178.818 177.584 -0.022 0.000 1.108 288 A CA 0.079 52.112 52.037 -0.006 0.000 0.830 288 A CB 0.705 19.708 19.000 0.006 0.000 1.106 288 A HN 0.505 nan 8.150 nan 0.000 0.493 289 S N -0.195 115.493 115.700 -0.021 0.000 2.607 289 S HA 0.283 4.753 4.470 0.001 0.000 0.224 289 S C 0.541 175.125 174.600 -0.026 0.000 0.969 289 S CA 0.584 58.769 58.200 -0.024 0.000 0.927 289 S CB -0.444 62.744 63.200 -0.021 0.000 0.772 289 S HN 1.494 nan 8.310 nan 0.000 0.533 290 S N -1.050 114.635 115.700 -0.024 0.000 2.578 290 S HA 0.626 5.097 4.470 0.001 0.000 0.272 290 S C -0.105 174.488 174.600 -0.012 0.000 1.145 290 S CA -0.144 58.044 58.200 -0.021 0.000 0.835 290 S CB 0.769 63.956 63.200 -0.022 0.000 1.104 290 S HN 0.468 nan 8.310 nan 0.000 0.458 291 A N 1.787 124.606 122.820 -0.001 0.000 2.259 291 A HA 0.427 4.747 4.320 0.001 0.000 0.208 291 A C 1.039 178.633 177.584 0.016 0.000 1.201 291 A CA 0.508 52.561 52.037 0.025 0.000 0.824 291 A CB -0.669 18.353 19.000 0.037 0.000 0.838 291 A HN 0.973 nan 8.150 nan 0.000 0.485 292 S N -0.271 115.420 115.700 -0.016 0.000 2.562 292 S HA 0.068 4.538 4.470 0.001 0.000 0.281 292 S C 1.128 175.668 174.600 -0.100 0.000 1.333 292 S CA 0.206 58.382 58.200 -0.040 0.000 1.052 292 S CB 0.819 63.993 63.200 -0.043 0.000 0.884 292 S HN 0.600 nan 8.310 nan 0.000 0.506 293 E N 2.770 122.893 120.200 -0.130 0.000 2.110 293 E HA -0.246 4.104 4.350 0.001 0.000 0.193 293 E C 1.918 178.343 176.600 -0.292 0.000 0.988 293 E CA 1.574 57.799 56.400 -0.292 0.000 0.804 293 E CB -0.181 29.387 29.700 -0.219 0.000 0.745 293 E HN 0.869 nan 8.360 nan 0.000 0.458 294 Q N 0.101 119.801 119.800 -0.167 0.000 2.046 294 Q HA -0.194 4.146 4.340 0.001 0.000 0.200 294 Q C 1.480 177.407 176.000 -0.122 0.000 0.975 294 Q CA 1.892 57.615 55.803 -0.134 0.000 0.836 294 Q CB 0.069 28.756 28.738 -0.085 0.000 0.896 294 Q HN 0.306 nan 8.270 nan 0.000 0.428 295 D N 0.449 120.789 120.400 -0.099 0.000 2.117 295 D HA -0.123 4.517 4.640 0.001 0.000 0.198 295 D C 2.002 178.255 176.300 -0.078 0.000 0.982 295 D CA 1.064 55.021 54.000 -0.072 0.000 0.828 295 D CB -0.172 40.598 40.800 -0.049 0.000 0.967 295 D HN 0.361 nan 8.370 nan 0.000 0.464 296 I N 0.714 121.216 120.570 -0.112 0.000 2.127 296 I HA -0.243 3.928 4.170 0.001 0.000 0.241 296 I C 2.494 178.546 176.117 -0.108 0.000 1.075 296 I CA 0.762 62.006 61.300 -0.092 0.000 1.334 296 I CB -0.286 37.631 38.000 -0.138 0.000 1.040 296 I HN -0.121 nan 8.210 nan 0.000 0.405 297 V N 0.072 119.841 119.914 -0.243 0.000 2.392 297 V HA -0.317 3.803 4.120 0.001 0.000 0.249 297 V C 2.622 178.670 176.094 -0.076 0.000 1.059 297 V CA 2.202 64.397 62.300 -0.174 0.000 1.051 297 V CB -0.593 31.085 31.823 -0.242 0.000 0.658 297 V HN 0.474 nan 8.190 nan 0.000 0.455 298 S N -0.374 115.279 115.700 -0.078 0.000 2.348 298 S HA -0.236 4.234 4.470 0.001 0.000 0.221 298 S C 2.119 176.714 174.600 -0.009 0.000 1.033 298 S CA 2.440 60.612 58.200 -0.045 0.000 1.010 298 S CB -0.417 62.755 63.200 -0.047 0.000 0.891 298 S HN 0.696 nan 8.310 nan 0.000 0.442 299 T N 2.568 117.122 114.554 -0.000 0.000 2.746 299 T HA -0.006 4.344 4.350 0.001 0.000 0.267 299 T C 1.752 176.490 174.700 0.062 0.000 1.039 299 T CA 1.578 63.694 62.100 0.027 0.000 1.142 299 T CB -0.404 68.481 68.868 0.028 0.000 0.866 299 T HN 0.402 nan 8.240 nan 0.000 0.444 300 I N 0.859 121.479 120.570 0.085 0.000 2.142 300 I HA -0.156 4.015 4.170 0.001 0.000 0.240 300 I C 2.477 178.709 176.117 0.191 0.000 1.078 300 I CA 1.044 62.431 61.300 0.146 0.000 1.343 300 I CB -0.523 37.590 38.000 0.189 0.000 1.046 300 I HN 0.086 nan 8.210 nan 0.000 0.405 301 V N 1.020 121.023 119.914 0.148 0.000 2.469 301 V HA -0.258 3.862 4.120 0.001 0.000 0.251 301 V C 2.532 178.730 176.094 0.173 0.000 1.064 301 V CA 2.221 64.624 62.300 0.173 0.000 1.066 301 V CB -0.848 30.952 31.823 -0.038 0.000 0.667 301 V HN 0.604 nan 8.190 nan 0.000 0.461 302 S N -0.452 115.306 115.700 0.097 0.000 2.489 302 S HA -0.056 4.414 4.470 0.001 0.000 0.228 302 S C 1.393 176.038 174.600 0.074 0.000 0.995 302 S CA 1.244 59.487 58.200 0.071 0.000 0.934 302 S CB -0.512 62.712 63.200 0.039 0.000 0.771 302 S HN 0.757 nan 8.310 nan 0.000 0.522 303 N N 0.675 119.427 118.700 0.087 0.000 2.184 303 N HA 0.453 5.194 4.740 0.001 0.000 0.206 303 N C 0.073 175.609 175.510 0.043 0.000 1.151 303 N CA 0.163 53.249 53.050 0.060 0.000 0.878 303 N CB 0.821 39.341 38.487 0.055 0.000 1.014 303 N HN 0.454 nan 8.380 nan 0.000 0.512 304 A N 0.594 123.456 122.820 0.070 0.000 2.346 304 A HA 0.669 4.990 4.320 0.001 0.000 0.313 304 A C -0.113 177.384 177.584 -0.145 0.000 1.140 304 A CA -0.483 51.502 52.037 -0.087 0.000 0.826 304 A CB 0.872 19.763 19.000 -0.182 0.000 1.332 304 A HN 0.081 nan 8.150 nan 0.000 0.457 305 T N -1.570 112.732 114.554 -0.421 0.000 2.856 305 T HA 0.774 5.124 4.350 0.001 0.000 0.283 305 T C -0.994 173.325 174.700 -0.635 0.000 1.008 305 T CA -0.341 61.584 62.100 -0.291 0.000 0.997 305 T CB 0.636 69.409 68.868 -0.159 0.000 0.992 305 T HN 0.379 nan 8.240 nan 0.000 0.454 306 F N 0.336 120.278 119.950 -0.013 0.000 2.569 306 F HA 0.440 4.967 4.527 0.001 0.000 0.312 306 F C 1.219 177.016 175.800 -0.004 0.000 1.109 306 F CA -1.164 56.827 58.000 -0.015 0.000 0.919 306 F CB 2.123 41.109 39.000 -0.024 0.000 1.211 306 F HN 0.662 nan 8.300 nan 0.000 0.446 307 E N 0.853 121.146 120.200 0.155 0.000 2.268 307 E HA -0.019 4.331 4.350 0.001 0.000 0.195 307 E C 0.137 176.795 176.600 0.097 0.000 0.995 307 E CA 1.065 57.525 56.400 0.099 0.000 0.836 307 E CB 0.169 29.915 29.700 0.076 0.000 0.763 307 E HN 0.568 nan 8.360 nan 0.000 0.491 308 S N -2.172 113.599 115.700 0.118 0.000 2.627 308 S HA 0.066 4.536 4.470 0.001 0.000 0.268 308 S C 0.732 175.354 174.600 0.037 0.000 1.130 308 S CA -0.288 57.952 58.200 0.066 0.000 0.819 308 S CB 0.988 64.215 63.200 0.046 0.000 1.100 308 S HN 0.034 nan 8.310 nan 0.000 0.465 309 T N -0.958 113.591 114.554 -0.008 0.000 2.881 309 T HA -0.056 4.295 4.350 0.001 0.000 0.270 309 T C 1.219 175.886 174.700 -0.055 0.000 1.068 309 T CA 1.499 63.562 62.100 -0.061 0.000 1.131 309 T CB -0.589 68.246 68.868 -0.054 0.000 0.871 309 T HN 0.599 nan 8.240 nan 0.000 0.479 310 E N 1.441 121.632 120.200 -0.015 0.000 2.047 310 E HA -0.096 4.254 4.350 0.001 0.000 0.191 310 E C 2.205 178.811 176.600 0.009 0.000 0.987 310 E CA 1.392 57.789 56.400 -0.005 0.000 0.799 310 E CB -0.492 29.213 29.700 0.009 0.000 0.752 310 E HN 0.617 nan 8.360 nan 0.000 0.449 311 E N 1.449 121.676 120.200 0.044 0.000 2.077 311 E HA -0.215 4.136 4.350 0.001 0.000 0.193 311 E C 2.144 178.812 176.600 0.115 0.000 0.989 311 E CA 1.544 58.004 56.400 0.099 0.000 0.800 311 E CB -0.135 29.655 29.700 0.150 0.000 0.746 311 E HN 0.276 nan 8.360 nan 0.000 0.452 312 Q N 0.264 120.067 119.800 0.006 0.000 2.096 312 Q HA -0.259 4.082 4.340 0.001 0.000 0.204 312 Q C 2.184 178.047 176.000 -0.228 0.000 0.982 312 Q CA 1.982 57.563 55.803 -0.370 0.000 0.850 312 Q CB -0.165 28.107 28.738 -0.776 0.000 0.901 312 Q HN 0.173 nan 8.270 nan 0.000 0.422 313 K N 0.260 120.579 120.400 -0.135 0.000 2.057 313 K HA -0.213 4.108 4.320 0.001 0.000 0.207 313 K C 2.288 178.869 176.600 -0.032 0.000 1.049 313 K CA 1.298 57.536 56.287 -0.082 0.000 0.931 313 K CB -0.172 32.295 32.500 -0.056 0.000 0.714 313 K HN 0.105 nan 8.250 nan 0.000 0.440 314 R N 0.816 121.312 120.500 -0.005 0.000 2.082 314 R HA -0.129 4.212 4.340 0.001 0.000 0.234 314 R C 2.302 178.610 176.300 0.013 0.000 1.136 314 R CA 1.946 58.060 56.100 0.022 0.000 0.935 314 R CB -0.392 29.937 30.300 0.047 0.000 0.842 314 R HN 0.242 nan 8.270 nan 0.000 0.430 315 I N 0.640 121.197 120.570 -0.021 0.000 2.208 315 I HA -0.261 3.909 4.170 0.001 0.000 0.245 315 I C 2.335 178.320 176.117 -0.222 0.000 1.097 315 I CA 1.046 62.206 61.300 -0.234 0.000 1.363 315 I CB -0.186 37.712 38.000 -0.170 0.000 1.051 315 I HN 0.078 nan 8.210 nan 0.000 0.413 316 V N 1.061 120.946 119.914 -0.049 0.000 2.407 316 V HA -0.275 3.845 4.120 0.001 0.000 0.248 316 V C 2.688 178.842 176.094 0.099 0.000 1.055 316 V CA 1.937 64.265 62.300 0.046 0.000 1.049 316 V CB -0.975 30.863 31.823 0.026 0.000 0.662 316 V HN 0.503 nan 8.190 nan 0.000 0.455 317 A N 0.440 123.297 122.820 0.063 0.000 1.969 317 A HA -0.010 4.310 4.320 0.001 0.000 0.218 317 A C 2.384 180.053 177.584 0.142 0.000 1.169 317 A CA 1.689 53.786 52.037 0.100 0.000 0.635 317 A CB -0.969 18.070 19.000 0.065 0.000 0.810 317 A HN 0.515 nan 8.150 nan 0.000 0.445 318 G N -0.116 108.770 108.800 0.142 0.000 2.402 318 G HA2 -0.109 3.851 3.960 0.001 0.000 0.216 318 G HA3 -0.109 3.851 3.960 0.001 0.000 0.216 318 G C 1.534 176.634 174.900 0.335 0.000 1.162 318 G CA 0.917 46.228 45.100 0.353 0.000 0.777 318 G HN 0.418 nan 8.290 nan 0.000 0.539 319 L N 0.143 121.379 121.223 0.022 0.000 2.046 319 L HA -0.066 4.274 4.340 0.001 0.000 0.208 319 L C 2.802 179.382 176.870 -0.484 0.000 1.077 319 L CA 1.588 56.271 54.840 -0.262 0.000 0.747 319 L CB -0.327 41.486 42.059 -0.410 0.000 0.896 319 L HN 0.220 nan 8.230 nan 0.000 0.432 320 K N -0.441 119.798 120.400 -0.269 0.000 2.097 320 K HA -0.255 4.066 4.320 0.001 0.000 0.206 320 K C 2.111 178.671 176.600 -0.067 0.000 1.049 320 K CA 1.498 57.687 56.287 -0.163 0.000 0.933 320 K CB -0.274 32.349 32.500 0.206 0.000 0.717 320 K HN 0.303 nan 8.250 nan 0.000 0.442 321 W N 1.451 122.681 121.300 -0.117 0.000 2.363 321 W HA -0.154 4.507 4.660 0.001 0.000 0.296 321 W C 1.199 177.636 176.519 -0.137 0.000 1.212 321 W CA 1.200 58.496 57.345 -0.081 0.000 1.260 321 W CB -0.158 29.283 29.460 -0.032 0.000 1.131 321 W HN -0.001 nan 8.180 nan 0.000 0.530 322 L N 0.803 121.860 121.223 -0.276 0.000 2.275 322 L HA 0.049 4.389 4.340 0.001 0.000 0.215 322 L C 2.035 178.534 176.870 -0.619 0.000 1.119 322 L CA 1.197 55.704 54.840 -0.555 0.000 0.790 322 L CB -1.125 40.691 42.059 -0.405 0.000 0.919 322 L HN 0.349 nan 8.230 nan 0.000 0.443 323 G N 0.625 109.107 108.800 -0.531 0.000 2.132 323 G HA2 -0.286 3.674 3.960 0.001 0.000 0.234 323 G HA3 -0.286 3.674 3.960 0.001 0.000 0.234 323 G C 0.759 175.303 174.900 -0.593 0.000 0.989 323 G CA 0.362 45.201 45.100 -0.436 0.000 0.676 323 G HN 0.550 nan 8.290 nan 0.000 0.522 324 I N -3.284 116.755 120.570 -0.885 0.000 3.444 324 I HA 0.365 4.536 4.170 0.001 0.000 0.287 324 I C 1.738 177.793 176.117 -0.103 0.000 1.302 324 I CA 0.504 61.287 61.300 -0.862 0.000 1.368 324 I CB -0.309 37.087 38.000 -1.007 0.000 1.048 324 I HN 0.183 nan 8.210 nan 0.000 0.487 325 F N 1.289 121.216 119.950 -0.039 0.000 2.704 325 F HA 0.226 4.753 4.527 0.000 0.000 0.304 325 F C 1.795 177.638 175.800 0.073 0.000 1.094 325 F CA -0.603 57.425 58.000 0.046 0.000 1.275 325 F CB 0.296 39.304 39.000 0.013 0.000 1.073 325 F HN 0.132 nan 8.300 nan 0.000 0.586 326 S N -0.395 115.435 115.700 0.217 0.000 2.652 326 S HA 0.103 4.573 4.470 0.001 0.000 0.267 326 S C 0.753 175.474 174.600 0.203 0.000 1.201 326 S CA -0.578 57.726 58.200 0.173 0.000 0.996 326 S CB 0.778 64.039 63.200 0.102 0.000 1.054 326 S HN 0.091 nan 8.310 nan 0.000 0.561 327 D N -0.337 120.152 120.400 0.148 0.000 2.333 327 D HA 0.058 4.698 4.640 0.001 0.000 0.208 327 D C 0.412 176.791 176.300 0.132 0.000 0.984 327 D CA 0.289 54.366 54.000 0.128 0.000 0.873 327 D CB -0.075 40.776 40.800 0.084 0.000 0.935 327 D HN 0.543 nan 8.370 nan 0.000 0.521 328 K N 2.197 122.690 120.400 0.156 0.000 2.530 328 K HA -0.069 4.252 4.320 0.001 0.000 0.280 328 K C -0.014 176.676 176.600 0.150 0.000 1.004 328 K CA 0.340 56.718 56.287 0.153 0.000 1.071 328 K CB 0.504 33.112 32.500 0.180 0.000 0.876 328 K HN -0.163 nan 8.250 nan 0.000 0.487 329 K N 5.063 125.493 120.400 0.050 0.000 2.350 329 K HA 0.092 4.412 4.320 0.001 0.000 0.279 329 K C 0.621 177.129 176.600 -0.153 0.000 1.027 329 K CA -0.311 55.946 56.287 -0.050 0.000 0.969 329 K CB 0.379 32.856 32.500 -0.039 0.000 0.954 329 K HN 0.542 nan 8.250 nan 0.000 0.474 330 I N -1.286 119.043 120.570 -0.401 0.000 3.004 330 I HA 0.092 4.262 4.170 0.001 0.000 0.287 330 I C -0.131 175.829 176.117 -0.262 0.000 1.144 330 I CA -0.256 60.684 61.300 -0.600 0.000 1.353 330 I CB 0.803 38.231 38.000 -0.954 0.000 1.417 330 I HN 0.305 nan 8.210 nan 0.000 0.602 331 T N 4.772 119.219 114.554 -0.179 0.000 2.910 331 T HA 0.342 4.692 4.350 0.001 0.000 0.323 331 T C -2.395 172.237 174.700 -0.113 0.000 1.091 331 T CA -0.959 61.087 62.100 -0.089 0.000 0.960 331 T CB 0.270 69.127 68.868 -0.020 0.000 1.024 331 T HN 0.491 nan 8.240 nan 0.000 0.509 332 P HA 0.113 nan 4.420 nan 0.000 0.258 332 P C 0.258 177.503 177.300 -0.093 0.000 1.187 332 P CA 0.124 63.150 63.100 -0.123 0.000 0.767 332 P CB 0.381 32.019 31.700 -0.103 0.000 0.770 333 R N 2.825 123.266 120.500 -0.098 0.000 2.642 333 R HA 0.263 4.604 4.340 0.001 0.000 0.435 333 R C 1.366 177.611 176.300 -0.090 0.000 1.046 333 R CA 0.289 56.345 56.100 -0.073 0.000 1.103 333 R CB 0.353 30.627 30.300 -0.043 0.000 1.425 333 R HN 0.750 nan 8.270 nan 0.000 0.586 334 G N 1.849 110.571 108.800 -0.130 0.000 2.779 334 G HA2 -0.433 3.527 3.960 0.001 0.000 0.230 334 G HA3 -0.433 3.527 3.960 0.001 0.000 0.230 334 G C 0.081 174.864 174.900 -0.195 0.000 1.243 334 G CA 0.915 45.921 45.100 -0.157 0.000 0.769 334 G HN 0.552 nan 8.290 nan 0.000 0.516 335 N N -0.333 118.283 118.700 -0.140 0.000 2.381 335 N HA 0.784 5.524 4.740 0.001 0.000 0.294 335 N C 1.034 176.497 175.510 -0.079 0.000 1.216 335 N CA 0.566 53.538 53.050 -0.129 0.000 0.803 335 N CB 1.320 39.759 38.487 -0.080 0.000 1.372 335 N HN 0.786 nan 8.380 nan 0.000 0.500 336 A N 0.769 123.552 122.820 -0.061 0.000 1.865 336 A HA -0.163 4.157 4.320 0.001 0.000 0.217 336 A C 1.859 179.526 177.584 0.138 0.000 1.191 336 A CA 1.453 53.502 52.037 0.020 0.000 0.623 336 A CB -1.222 17.745 19.000 -0.056 0.000 0.826 336 A HN 0.751 nan 8.150 nan 0.000 0.444 337 L N -0.440 120.840 121.223 0.096 0.000 1.971 337 L HA -0.263 4.077 4.340 0.001 0.000 0.215 337 L C 2.027 178.960 176.870 0.105 0.000 1.072 337 L CA 2.492 57.401 54.840 0.115 0.000 0.758 337 L CB -0.510 41.586 42.059 0.061 0.000 0.889 337 L HN 0.389 nan 8.230 nan 0.000 0.433 338 D N -1.058 119.373 120.400 0.052 0.000 2.144 338 D HA -0.152 4.489 4.640 0.001 0.000 0.200 338 D C 2.090 178.429 176.300 0.065 0.000 0.978 338 D CA 1.794 55.814 54.000 0.034 0.000 0.833 338 D CB -0.118 40.678 40.800 -0.007 0.000 0.961 338 D HN 0.433 nan 8.370 nan 0.000 0.470 339 T N 1.486 116.088 114.554 0.079 0.000 2.746 339 T HA -0.134 4.216 4.350 0.001 0.000 0.267 339 T C 1.953 176.829 174.700 0.294 0.000 1.039 339 T CA 0.504 62.661 62.100 0.094 0.000 1.142 339 T CB -0.247 68.626 68.868 0.008 0.000 0.866 339 T HN 0.046 nan 8.240 nan 0.000 0.444 340 L N 0.850 122.324 121.223 0.418 0.000 2.056 340 L HA 0.023 4.364 4.340 0.001 0.000 0.207 340 L C 2.636 179.663 176.870 0.261 0.000 1.078 340 L CA 1.403 56.530 54.840 0.479 0.000 0.749 340 L CB -1.111 41.209 42.059 0.435 0.000 0.901 340 L HN 0.362 nan 8.230 nan 0.000 0.433 341 C N -0.216 119.190 119.300 0.177 0.000 2.401 341 C HA -0.193 4.267 4.460 0.001 0.000 0.276 341 C C 3.022 178.059 174.990 0.078 0.000 1.233 341 C CA 0.958 60.033 59.018 0.095 0.000 1.753 341 C CB -1.448 26.307 27.740 0.026 0.000 2.029 341 C HN 0.717 nan 8.230 nan 0.000 0.478 342 A N -0.906 121.972 122.820 0.097 0.000 1.940 342 A HA -0.169 4.151 4.320 0.001 0.000 0.219 342 A C 2.292 179.946 177.584 0.117 0.000 1.176 342 A CA 2.639 54.723 52.037 0.079 0.000 0.631 342 A CB -1.138 17.905 19.000 0.071 0.000 0.814 342 A HN 0.635 nan 8.150 nan 0.000 0.446 343 T N 0.195 114.865 114.554 0.193 0.000 2.896 343 T HA 0.038 4.389 4.350 0.001 0.000 0.263 343 T C 1.775 176.518 174.700 0.072 0.000 1.050 343 T CA 1.124 63.320 62.100 0.160 0.000 1.140 343 T CB -0.299 68.712 68.868 0.239 0.000 0.877 343 T HN 0.379 nan 8.240 nan 0.000 0.457 344 L N 0.779 122.074 121.223 0.119 0.000 2.046 344 L HA -0.096 4.244 4.340 0.001 0.000 0.208 344 L C 2.595 179.680 176.870 0.359 0.000 1.077 344 L CA 1.475 56.442 54.840 0.211 0.000 0.747 344 L CB -0.633 41.625 42.059 0.332 0.000 0.896 344 L HN 0.312 nan 8.230 nan 0.000 0.432 345 E N -0.065 120.278 120.200 0.238 0.000 2.160 345 E HA -0.257 4.093 4.350 0.001 0.000 0.195 345 E C 2.073 178.778 176.600 0.175 0.000 0.991 345 E CA 1.078 57.585 56.400 0.178 0.000 0.810 345 E CB 0.017 29.713 29.700 -0.007 0.000 0.742 345 E HN 0.456 nan 8.360 nan 0.000 0.466 346 E N 0.604 120.869 120.200 0.109 0.000 2.072 346 E HA -0.119 4.232 4.350 0.001 0.000 0.190 346 E C 1.488 178.108 176.600 0.034 0.000 0.982 346 E CA 0.869 57.305 56.400 0.059 0.000 0.803 346 E CB 0.258 29.974 29.700 0.028 0.000 0.755 346 E HN 0.043 nan 8.360 nan 0.000 0.453 347 K N -0.770 119.626 120.400 -0.007 0.000 2.354 347 K HA 0.177 4.497 4.320 0.001 0.000 0.194 347 K C 0.640 177.310 176.600 0.116 0.000 1.038 347 K CA 0.126 56.368 56.287 -0.074 0.000 1.052 347 K CB 0.528 32.729 32.500 -0.498 0.000 0.861 347 K HN 0.103 nan 8.250 nan 0.000 0.535 348 M N 1.138 120.830 119.600 0.155 0.000 2.959 348 M HA 0.176 4.657 4.480 0.001 0.000 0.337 348 M C -0.483 175.822 176.300 0.008 0.000 1.220 348 M CA -0.295 55.038 55.300 0.054 0.000 0.893 348 M CB 0.988 33.515 32.600 -0.122 0.000 1.322 348 M HN -0.149 nan 8.290 nan 0.000 0.519 349 Q N 0.172 120.034 119.800 0.103 0.000 2.214 349 Q HA 0.497 4.837 4.340 0.001 0.000 0.251 349 Q C -1.026 174.998 176.000 0.041 0.000 0.936 349 Q CA -0.129 55.772 55.803 0.163 0.000 0.894 349 Q CB 1.059 29.931 28.738 0.222 0.000 1.252 349 Q HN 0.270 nan 8.270 nan 0.000 0.448 350 F N 1.632 121.660 119.950 0.130 0.000 2.443 350 F HA 0.185 4.713 4.527 0.001 0.000 0.353 350 F C 0.777 176.636 175.800 0.098 0.000 1.101 350 F CA 0.310 58.363 58.000 0.090 0.000 1.226 350 F CB 0.747 39.799 39.000 0.086 0.000 1.140 350 F HN 0.447 nan 8.300 nan 0.000 0.557 351 E N 0.600 120.949 120.200 0.249 0.000 2.243 351 E HA 0.214 4.564 4.350 0.001 0.000 0.260 351 E C -0.841 175.854 176.600 0.158 0.000 0.985 351 E CA -1.283 55.221 56.400 0.173 0.000 0.858 351 E CB 0.800 30.573 29.700 0.120 0.000 1.210 351 E HN 0.370 nan 8.360 nan 0.000 0.411 352 E N 0.121 120.390 120.200 0.115 0.000 2.900 352 E HA -0.099 4.252 4.350 0.001 0.000 0.259 352 E C 0.757 177.409 176.600 0.086 0.000 0.918 352 E CA 1.809 58.263 56.400 0.090 0.000 0.960 352 E CB -0.232 29.509 29.700 0.068 0.000 0.908 352 E HN 0.716 nan 8.360 nan 0.000 0.511 353 G N 3.503 112.349 108.800 0.076 0.000 2.234 353 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 353 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 353 G C 0.179 175.129 174.900 0.084 0.000 0.987 353 G CA 0.482 45.621 45.100 0.065 0.000 0.625 353 G HN 0.564 nan 8.290 nan 0.000 0.532 354 E N 0.435 120.714 120.200 0.131 0.000 2.312 354 E HA 0.650 5.000 4.350 0.001 0.000 0.259 354 E C 0.693 177.379 176.600 0.144 0.000 1.122 354 E CA -0.339 56.173 56.400 0.188 0.000 0.922 354 E CB 0.659 30.544 29.700 0.309 0.000 1.109 354 E HN 0.690 nan 8.360 nan 0.000 0.442 355 R N 0.244 120.834 120.500 0.151 0.000 2.710 355 R HA 0.273 4.613 4.340 0.001 0.000 0.270 355 R C -1.387 174.873 176.300 -0.066 0.000 1.021 355 R CA -0.893 55.181 56.100 -0.043 0.000 0.889 355 R CB 1.030 31.360 30.300 0.050 0.000 1.243 355 R HN 0.542 nan 8.270 nan 0.000 0.464 356 D N 1.321 121.524 120.400 -0.329 0.000 2.529 356 D HA 0.537 5.178 4.640 0.001 0.000 0.273 356 D C -0.600 175.676 176.300 -0.040 0.000 1.197 356 D CA -0.627 53.261 54.000 -0.187 0.000 1.070 356 D CB 1.205 41.776 40.800 -0.382 0.000 1.134 356 D HN 0.358 nan 8.370 nan 0.000 0.590 357 L N -0.715 120.455 121.223 -0.088 0.000 2.493 357 L HA 0.483 4.823 4.340 0.001 0.000 0.265 357 L C -1.855 174.874 176.870 -0.235 0.000 0.954 357 L CA -0.674 54.025 54.840 -0.235 0.000 0.844 357 L CB 2.134 44.020 42.059 -0.289 0.000 1.302 357 L HN 0.282 nan 8.230 nan 0.000 0.405 358 V N 5.576 125.335 119.914 -0.257 0.000 2.409 358 V HA 0.611 4.731 4.120 0.001 0.000 0.291 358 V C -0.334 175.583 176.094 -0.295 0.000 1.020 358 V CA -0.294 61.855 62.300 -0.252 0.000 0.848 358 V CB 1.548 33.250 31.823 -0.201 0.000 0.990 358 V HN 0.869 nan 8.190 nan 0.000 0.430 359 M N 7.165 126.540 119.600 -0.374 0.000 2.125 359 M HA 0.692 5.172 4.480 0.001 0.000 0.321 359 M C -1.640 174.396 176.300 -0.441 0.000 0.983 359 M CA -0.545 54.496 55.300 -0.432 0.000 0.934 359 M CB 1.367 33.565 32.600 -0.669 0.000 1.542 359 M HN 0.545 nan 8.290 nan 0.000 0.424 360 L N 4.744 125.751 121.223 -0.360 0.000 2.406 360 L HA 0.681 5.021 4.340 0.001 0.000 0.272 360 L C -1.721 174.925 176.870 -0.373 0.000 0.980 360 L CA 0.136 54.746 54.840 -0.384 0.000 0.831 360 L CB 1.925 43.781 42.059 -0.339 0.000 1.253 360 L HN 0.834 nan 8.230 nan 0.000 0.406 361 Q N 3.939 123.488 119.800 -0.417 0.000 2.268 361 Q HA 0.390 4.731 4.340 0.001 0.000 0.266 361 Q C -1.653 174.126 176.000 -0.367 0.000 1.006 361 Q CA -0.664 54.944 55.803 -0.325 0.000 0.824 361 Q CB 1.374 29.978 28.738 -0.225 0.000 1.306 361 Q HN 0.732 nan 8.270 nan 0.000 0.424 362 H N 2.587 121.557 119.070 -0.166 0.000 2.467 362 H HA 0.417 4.974 4.556 0.001 0.000 0.331 362 H C -0.744 174.338 175.328 -0.409 0.000 1.120 362 H CA -0.315 55.502 56.048 -0.384 0.000 1.270 362 H CB 1.716 31.318 29.762 -0.267 0.000 1.466 362 H HN 0.416 nan 8.280 nan 0.000 0.504 363 K N 2.864 122.949 120.400 -0.524 0.000 2.471 363 K HA 0.349 4.669 4.320 0.001 0.000 0.252 363 K C -1.708 174.629 176.600 -0.438 0.000 0.938 363 K CA -0.601 55.517 56.287 -0.282 0.000 0.796 363 K CB 1.063 33.509 32.500 -0.090 0.000 1.161 363 K HN 0.278 nan 8.250 nan 0.000 0.425 364 F N 2.301 122.309 119.950 0.097 0.000 2.507 364 F HA 0.317 4.844 4.527 0.001 0.000 0.328 364 F C 0.082 175.939 175.800 0.096 0.000 1.136 364 F CA -0.996 57.079 58.000 0.124 0.000 0.930 364 F CB 1.657 40.736 39.000 0.131 0.000 1.166 364 F HN 0.224 nan 8.300 nan 0.000 0.436 365 E N 4.553 124.907 120.200 0.258 0.000 2.089 365 E HA 0.424 4.774 4.350 0.001 0.000 0.284 365 E C -0.339 176.368 176.600 0.177 0.000 1.023 365 E CA -0.101 56.406 56.400 0.178 0.000 0.819 365 E CB 1.503 31.285 29.700 0.135 0.000 1.076 365 E HN 0.546 nan 8.360 nan 0.000 0.396 366 I N 1.432 122.089 120.570 0.144 0.000 2.562 366 I HA 0.225 4.396 4.170 0.001 0.000 0.301 366 I C 0.499 176.666 176.117 0.082 0.000 1.003 366 I CA -0.687 60.679 61.300 0.110 0.000 1.127 366 I CB 1.691 39.738 38.000 0.078 0.000 1.304 366 I HN 0.300 nan 8.210 nan 0.000 0.446 367 E N 6.033 126.278 120.200 0.075 0.000 2.149 367 E HA 0.249 4.599 4.350 0.001 0.000 0.255 367 E C -0.842 175.788 176.600 0.051 0.000 0.888 367 E CA -0.691 55.745 56.400 0.060 0.000 0.742 367 E CB 0.652 30.389 29.700 0.061 0.000 1.164 367 E HN 0.521 nan 8.360 nan 0.000 0.422 368 N N 3.055 121.780 118.700 0.041 0.000 2.297 368 N HA -0.074 4.666 4.740 0.001 0.000 0.232 368 N C 0.888 176.415 175.510 0.029 0.000 1.311 368 N CA 0.129 53.199 53.050 0.032 0.000 0.897 368 N CB 0.669 39.172 38.487 0.025 0.000 1.137 368 N HN 0.544 nan 8.380 nan 0.000 0.449 369 K N 0.514 120.929 120.400 0.024 0.000 2.063 369 K HA -0.187 4.134 4.320 0.001 0.000 0.208 369 K C 0.360 176.969 176.600 0.016 0.000 1.048 369 K CA 1.672 57.970 56.287 0.019 0.000 0.928 369 K CB -0.084 32.425 32.500 0.014 0.000 0.713 369 K HN 0.585 nan 8.250 nan 0.000 0.442 370 D N -1.167 119.242 120.400 0.016 0.000 2.344 370 D HA 0.054 4.694 4.640 0.001 0.000 0.242 370 D C 0.952 177.263 176.300 0.017 0.000 1.159 370 D CA 0.693 54.702 54.000 0.015 0.000 0.859 370 D CB -0.018 40.790 40.800 0.013 0.000 0.925 370 D HN 0.438 nan 8.370 nan 0.000 0.510 371 G N -0.468 108.344 108.800 0.020 0.000 2.245 371 G HA2 -0.334 3.626 3.960 0.001 0.000 0.264 371 G HA3 -0.334 3.626 3.960 0.001 0.000 0.264 371 G C 0.501 175.416 174.900 0.026 0.000 0.985 371 G CA 0.495 45.608 45.100 0.023 0.000 0.625 371 G HN 0.700 nan 8.290 nan 0.000 0.536 372 S N -0.128 115.587 115.700 0.025 0.000 2.589 372 S HA 0.641 5.111 4.470 0.001 0.000 0.265 372 S C 0.683 175.303 174.600 0.033 0.000 1.342 372 S CA 0.322 58.538 58.200 0.027 0.000 1.005 372 S CB 0.522 63.737 63.200 0.024 0.000 0.909 372 S HN 0.564 nan 8.310 nan 0.000 0.555 373 R N 1.175 121.696 120.500 0.036 0.000 2.750 373 R HA 0.551 4.891 4.340 0.001 0.000 0.281 373 R C -1.109 175.220 176.300 0.047 0.000 0.972 373 R CA -0.746 55.381 56.100 0.045 0.000 0.912 373 R CB 1.905 32.233 30.300 0.046 0.000 1.187 373 R HN 0.882 nan 8.270 nan 0.000 0.464 374 E N 0.199 120.433 120.200 0.058 0.000 2.407 374 E HA 0.367 4.717 4.350 0.001 0.000 0.279 374 E C -1.491 175.161 176.600 0.086 0.000 1.012 374 E CA -0.941 55.496 56.400 0.063 0.000 0.800 374 E CB 2.019 31.751 29.700 0.054 0.000 1.276 374 E HN 0.281 nan 8.360 nan 0.000 0.452 375 T N 1.488 116.097 114.554 0.092 0.000 2.792 375 T HA 0.493 4.843 4.350 0.001 0.000 0.280 375 T C -0.642 174.142 174.700 0.141 0.000 0.990 375 T CA -0.854 61.318 62.100 0.120 0.000 0.960 375 T CB 0.810 69.737 68.868 0.098 0.000 0.939 375 T HN 0.246 nan 8.240 nan 0.000 0.439 376 R N 1.968 122.595 120.500 0.212 0.000 2.637 376 R HA 0.712 5.052 4.340 0.001 0.000 0.291 376 R C -0.297 176.211 176.300 0.347 0.000 0.963 376 R CA -0.787 55.461 56.100 0.247 0.000 0.901 376 R CB 2.001 32.426 30.300 0.209 0.000 1.160 376 R HN 0.786 nan 8.270 nan 0.000 0.457 377 T N -2.263 112.453 114.554 0.270 0.000 2.893 377 T HA 0.443 4.793 4.350 0.001 0.000 0.291 377 T C -0.421 174.445 174.700 0.275 0.000 1.028 377 T CA -0.769 61.476 62.100 0.241 0.000 0.995 377 T CB 2.019 70.968 68.868 0.135 0.000 1.051 377 T HN 0.315 nan 8.240 nan 0.000 0.470 378 S N 1.275 117.156 115.700 0.301 0.000 2.659 378 S HA 0.686 5.156 4.470 0.001 0.000 0.312 378 S C -0.874 173.811 174.600 0.140 0.000 1.114 378 S CA -0.570 57.811 58.200 0.303 0.000 1.063 378 S CB 0.510 64.046 63.200 0.560 0.000 0.996 378 S HN 0.823 nan 8.310 nan 0.000 0.478 379 S N 3.567 119.307 115.700 0.068 0.000 2.542 379 S HA 0.784 5.254 4.470 0.001 0.000 0.293 379 S C -1.524 173.049 174.600 -0.044 0.000 1.089 379 S CA -0.684 57.514 58.200 -0.003 0.000 0.961 379 S CB 1.672 64.921 63.200 0.082 0.000 1.062 379 S HN 0.697 nan 8.310 nan 0.000 0.483 380 L N 1.998 123.168 121.223 -0.089 0.000 2.482 380 L HA 0.712 5.052 4.340 0.001 0.000 0.269 380 L C -1.541 175.281 176.870 -0.080 0.000 0.967 380 L CA -0.329 54.453 54.840 -0.097 0.000 0.851 380 L CB 1.284 43.247 42.059 -0.160 0.000 1.242 380 L HN 0.881 nan 8.230 nan 0.000 0.404 381 C N 4.933 124.226 119.300 -0.012 0.000 2.407 381 C HA 0.771 5.231 4.460 0.001 0.000 0.328 381 C C -0.723 174.262 174.990 -0.009 0.000 1.137 381 C CA -0.203 58.811 59.018 -0.006 0.000 1.390 381 C CB 0.273 28.118 27.740 0.175 0.000 1.989 381 C HN 0.996 nan 8.230 nan 0.000 0.432 382 E N 3.920 124.062 120.200 -0.097 0.000 2.292 382 E HA 0.556 4.907 4.350 0.001 0.000 0.272 382 E C -1.688 174.846 176.600 -0.110 0.000 0.881 382 E CA -0.452 55.929 56.400 -0.031 0.000 0.754 382 E CB 1.458 31.154 29.700 -0.007 0.000 1.201 382 E HN 0.696 nan 8.360 nan 0.000 0.425 383 Y N 0.763 121.083 120.300 0.034 0.000 2.352 383 Y HA 0.529 5.079 4.550 0.001 0.000 0.326 383 Y C 0.976 176.874 175.900 -0.003 0.000 1.166 383 Y CA -0.098 58.018 58.100 0.026 0.000 1.182 383 Y CB 1.875 40.363 38.460 0.048 0.000 1.216 383 Y HN 0.597 nan 8.280 nan 0.000 0.474 384 G N 0.445 109.312 108.800 0.111 0.000 2.528 384 G HA2 0.520 4.480 3.960 0.001 0.000 0.289 384 G HA3 0.520 4.480 3.960 0.001 0.000 0.289 384 G C -0.746 174.180 174.900 0.043 0.000 1.192 384 G CA -0.646 44.476 45.100 0.037 0.000 0.921 384 G HN 0.848 nan 8.290 nan 0.000 0.512 385 A N 0.956 123.791 122.820 0.026 0.000 2.462 385 A HA 0.560 4.881 4.320 0.001 0.000 0.243 385 A C -2.046 175.539 177.584 0.002 0.000 1.076 385 A CA -0.819 51.225 52.037 0.012 0.000 0.773 385 A CB -0.041 18.957 19.000 -0.003 0.000 1.010 385 A HN 0.463 nan 8.150 nan 0.000 0.493 386 P HA 0.057 nan 4.420 nan 0.000 0.266 386 P C -0.221 177.093 177.300 0.024 0.000 1.195 386 P CA -0.122 62.989 63.100 0.018 0.000 0.768 386 P CB 0.280 31.992 31.700 0.020 0.000 0.838 387 I N 2.511 123.106 120.570 0.042 0.000 2.668 387 I HA 0.068 4.238 4.170 0.001 0.000 0.285 387 I C 1.773 177.925 176.117 0.058 0.000 1.168 387 I CA 1.388 62.726 61.300 0.064 0.000 1.424 387 I CB -0.901 37.167 38.000 0.113 0.000 1.377 387 I HN 0.815 nan 8.210 nan 0.000 0.560 388 G N 4.619 113.450 108.800 0.051 0.000 2.218 388 G HA2 -0.287 3.673 3.960 0.001 0.000 0.216 388 G HA3 -0.287 3.673 3.960 0.001 0.000 0.216 388 G C 0.930 175.846 174.900 0.027 0.000 0.994 388 G CA 0.447 45.572 45.100 0.041 0.000 0.637 388 G HN 0.642 nan 8.290 nan 0.000 0.505 389 S N 0.040 115.752 115.700 0.021 0.000 2.496 389 S HA 0.398 4.868 4.470 0.001 0.000 0.224 389 S C 2.371 176.970 174.600 -0.002 0.000 0.996 389 S CA 1.640 59.843 58.200 0.006 0.000 0.927 389 S CB 0.202 63.401 63.200 -0.002 0.000 0.774 389 S HN 2.408 nan 8.310 nan 0.000 0.524 390 G N 0.529 109.334 108.800 0.010 0.000 2.176 390 G HA2 -0.113 3.847 3.960 0.001 0.000 0.253 390 G HA3 -0.113 3.847 3.960 0.001 0.000 0.253 390 G C 0.420 175.307 174.900 -0.021 0.000 0.979 390 G CA -0.048 45.057 45.100 0.007 0.000 0.641 390 G HN 1.069 nan 8.290 nan 0.000 0.530 391 G N -0.926 107.849 108.800 -0.042 0.000 2.547 391 G HA2 0.574 4.534 3.960 0.001 0.000 0.291 391 G HA3 0.574 4.534 3.960 0.001 0.000 0.291 391 G C -0.093 174.814 174.900 0.012 0.000 1.211 391 G CA -0.684 44.343 45.100 -0.121 0.000 0.950 391 G HN 0.234 nan 8.290 nan 0.000 0.504 392 Y N -0.045 120.263 120.300 0.013 0.000 2.301 392 Y HA 0.378 4.928 4.550 0.001 0.000 0.328 392 Y C 1.375 177.266 175.900 -0.016 0.000 1.242 392 Y CA -1.379 56.725 58.100 0.006 0.000 1.323 392 Y CB 0.725 39.188 38.460 0.005 0.000 1.266 392 Y HN 0.566 nan 8.280 nan 0.000 0.527 393 S N 0.282 116.068 115.700 0.144 0.000 2.624 393 S HA 0.492 4.962 4.470 0.001 0.000 0.263 393 S C 1.160 175.772 174.600 0.020 0.000 1.287 393 S CA -0.349 57.852 58.200 0.001 0.000 0.990 393 S CB 1.144 64.293 63.200 -0.084 0.000 0.950 393 S HN 0.820 nan 8.310 nan 0.000 0.561 394 A N 1.029 123.828 122.820 -0.035 0.000 1.902 394 A HA -0.066 4.254 4.320 0.001 0.000 0.217 394 A C 2.106 179.654 177.584 -0.059 0.000 1.181 394 A CA 1.885 53.902 52.037 -0.034 0.000 0.623 394 A CB -0.980 17.978 19.000 -0.071 0.000 0.818 394 A HN 0.878 nan 8.150 nan 0.000 0.443 395 M N 0.434 119.988 119.600 -0.076 0.000 2.065 395 M HA -0.058 4.422 4.480 0.001 0.000 0.259 395 M C 2.194 178.453 176.300 -0.069 0.000 1.069 395 M CA 1.932 57.182 55.300 -0.083 0.000 1.110 395 M CB -0.818 31.759 32.600 -0.038 0.000 1.328 395 M HN 0.368 nan 8.290 nan 0.000 0.405 396 A N -0.102 122.700 122.820 -0.031 0.000 1.883 396 A HA -0.252 4.068 4.320 0.001 0.000 0.217 396 A C 2.294 179.778 177.584 -0.168 0.000 1.186 396 A CA 2.307 54.305 52.037 -0.064 0.000 0.624 396 A CB -0.956 18.024 19.000 -0.034 0.000 0.822 396 A HN 0.652 nan 8.150 nan 0.000 0.444 397 K N -0.275 120.058 120.400 -0.112 0.000 2.002 397 K HA -0.061 4.260 4.320 0.001 0.000 0.209 397 K C 1.700 178.228 176.600 -0.120 0.000 1.048 397 K CA 1.578 57.806 56.287 -0.098 0.000 0.930 397 K CB -0.332 32.233 32.500 0.109 0.000 0.714 397 K HN 0.459 nan 8.250 nan 0.000 0.438 398 L N 0.787 121.951 121.223 -0.098 0.000 2.551 398 L HA -0.062 4.278 4.340 0.001 0.000 0.228 398 L C 1.853 178.640 176.870 -0.139 0.000 1.153 398 L CA 0.030 54.802 54.840 -0.113 0.000 0.851 398 L CB 0.203 42.195 42.059 -0.111 0.000 0.959 398 L HN 0.071 nan 8.230 nan 0.000 0.451 399 V N -1.032 118.794 119.914 -0.147 0.000 2.743 399 V HA 0.118 4.238 4.120 0.001 0.000 0.237 399 V C 2.442 178.449 176.094 -0.146 0.000 1.113 399 V CA 1.271 63.484 62.300 -0.145 0.000 1.141 399 V CB -0.357 31.387 31.823 -0.131 0.000 0.873 399 V HN 0.385 nan 8.190 nan 0.000 0.486 400 G N 0.201 108.901 108.800 -0.166 0.000 2.422 400 G HA2 -0.163 3.797 3.960 0.001 0.000 0.218 400 G HA3 -0.163 3.797 3.960 0.001 0.000 0.218 400 G C 1.592 176.354 174.900 -0.230 0.000 1.146 400 G CA 1.400 46.385 45.100 -0.192 0.000 0.769 400 G HN 0.336 nan 8.290 nan 0.000 0.547 401 V N 1.600 121.349 119.914 -0.274 0.000 2.379 401 V HA -0.057 4.064 4.120 0.001 0.000 0.245 401 V C 0.234 176.134 176.094 -0.323 0.000 1.044 401 V CA 1.805 63.880 62.300 -0.374 0.000 1.036 401 V CB -0.837 30.685 31.823 -0.501 0.000 0.664 401 V HN 0.247 nan 8.190 nan 0.000 0.453 402 P HA -0.146 nan 4.420 nan 0.000 0.217 402 P C 2.010 179.210 177.300 -0.166 0.000 1.150 402 P CA 1.470 64.466 63.100 -0.174 0.000 0.832 402 P CB -0.167 31.464 31.700 -0.115 0.000 0.787 403 C N -0.241 118.969 119.300 -0.150 0.000 2.432 403 C HA -0.087 4.374 4.460 0.001 0.000 0.277 403 C C 2.802 177.712 174.990 -0.132 0.000 1.249 403 C CA 1.609 60.554 59.018 -0.121 0.000 1.725 403 C CB -1.657 26.023 27.740 -0.101 0.000 2.028 403 C HN 0.206 nan 8.230 nan 0.000 0.477 404 A N -0.119 122.606 122.820 -0.158 0.000 1.902 404 A HA -0.062 4.259 4.320 0.001 0.000 0.217 404 A C 2.342 179.813 177.584 -0.189 0.000 1.181 404 A CA 2.256 54.206 52.037 -0.145 0.000 0.623 404 A CB -0.882 18.031 19.000 -0.145 0.000 0.818 404 A HN 0.494 nan 8.150 nan 0.000 0.443 405 V N -0.134 119.616 119.914 -0.273 0.000 2.343 405 V HA -0.260 3.861 4.120 0.001 0.000 0.247 405 V C 3.055 178.821 176.094 -0.547 0.000 1.051 405 V CA 1.962 63.989 62.300 -0.455 0.000 1.036 405 V CB -1.245 30.299 31.823 -0.465 0.000 0.654 405 V HN 0.622 nan 8.190 nan 0.000 0.451 406 A N -0.295 122.349 122.820 -0.293 0.000 1.902 406 A HA -0.163 4.157 4.320 0.001 0.000 0.217 406 A C 2.410 179.960 177.584 -0.057 0.000 1.181 406 A CA 2.057 54.017 52.037 -0.128 0.000 0.623 406 A CB -0.715 18.249 19.000 -0.060 0.000 0.818 406 A HN 0.325 nan 8.150 nan 0.000 0.443 407 V N 0.196 120.065 119.914 -0.074 0.000 2.287 407 V HA -0.314 3.807 4.120 0.001 0.000 0.248 407 V C 2.474 178.570 176.094 0.004 0.000 1.053 407 V CA 2.503 64.788 62.300 -0.025 0.000 1.027 407 V CB -0.687 31.119 31.823 -0.029 0.000 0.646 407 V HN 0.577 nan 8.190 nan 0.000 0.447 408 K N -0.866 119.515 120.400 -0.032 0.000 2.097 408 K HA -0.132 4.188 4.320 0.001 0.000 0.206 408 K C 2.054 178.774 176.600 0.200 0.000 1.049 408 K CA 1.394 57.705 56.287 0.039 0.000 0.933 408 K CB -0.257 32.235 32.500 -0.013 0.000 0.717 408 K HN 0.319 nan 8.250 nan 0.000 0.442 409 F N 0.447 120.390 119.950 -0.010 0.000 2.259 409 F HA -0.096 4.432 4.527 0.001 0.000 0.298 409 F C 2.198 177.965 175.800 -0.054 0.000 1.088 409 F CA 0.403 58.389 58.000 -0.023 0.000 1.358 409 F CB -0.775 38.213 39.000 -0.020 0.000 1.040 409 F HN -0.240 nan 8.300 nan 0.000 0.505 410 V N -0.083 119.903 119.914 0.121 0.000 2.453 410 V HA -0.230 3.890 4.120 0.001 0.000 0.247 410 V C 2.483 178.530 176.094 -0.078 0.000 1.048 410 V CA 1.116 63.389 62.300 -0.046 0.000 1.049 410 V CB -0.600 31.171 31.823 -0.085 0.000 0.672 410 V HN 0.228 nan 8.190 nan 0.000 0.457 411 L N 1.035 122.270 121.223 0.021 0.000 2.056 411 L HA -0.150 4.190 4.340 0.001 0.000 0.207 411 L C 2.155 179.052 176.870 0.046 0.000 1.078 411 L CA 1.962 56.832 54.840 0.049 0.000 0.749 411 L CB -0.643 41.457 42.059 0.069 0.000 0.901 411 L HN 0.563 nan 8.230 nan 0.000 0.433 412 D N -1.118 119.319 120.400 0.062 0.000 2.339 412 D HA 0.060 4.700 4.640 0.001 0.000 0.217 412 D C 1.373 177.676 176.300 0.004 0.000 1.050 412 D CA 0.727 54.753 54.000 0.044 0.000 0.856 412 D CB 0.372 41.213 40.800 0.069 0.000 0.922 412 D HN 0.281 nan 8.370 nan 0.000 0.518 413 G N -0.598 108.191 108.800 -0.018 0.000 2.175 413 G HA2 -0.353 3.608 3.960 0.001 0.000 0.244 413 G HA3 -0.353 3.608 3.960 0.001 0.000 0.244 413 G C 1.229 176.077 174.900 -0.086 0.000 0.982 413 G CA 0.552 45.621 45.100 -0.052 0.000 0.641 413 G HN 0.339 nan 8.290 nan 0.000 0.527 414 T N 0.405 114.887 114.554 -0.120 0.000 2.759 414 T HA 0.063 4.413 4.350 0.001 0.000 0.269 414 T C 1.269 175.858 174.700 -0.185 0.000 1.042 414 T CA 1.318 63.257 62.100 -0.270 0.000 1.140 414 T CB 0.033 68.471 68.868 -0.717 0.000 0.864 414 T HN 0.477 nan 8.240 nan 0.000 0.455 415 I N 1.880 122.402 120.570 -0.080 0.000 2.330 415 I HA 0.202 4.372 4.170 0.001 0.000 0.286 415 I C 0.738 176.811 176.117 -0.073 0.000 1.025 415 I CA -0.319 60.954 61.300 -0.044 0.000 1.197 415 I CB 1.562 39.576 38.000 0.024 0.000 1.358 415 I HN 0.128 nan 8.210 nan 0.000 0.467 416 S N 1.664 117.323 115.700 -0.068 0.000 2.559 416 S HA 0.173 4.643 4.470 0.001 0.000 0.226 416 S C 0.380 174.956 174.600 -0.040 0.000 1.030 416 S CA -0.500 57.662 58.200 -0.065 0.000 0.956 416 S CB 0.072 63.241 63.200 -0.051 0.000 0.900 416 S HN 0.457 nan 8.310 nan 0.000 0.510 417 D N 3.292 123.673 120.400 -0.032 0.000 2.455 417 D HA 0.234 4.874 4.640 0.001 0.000 0.241 417 D C 0.255 176.553 176.300 -0.003 0.000 1.138 417 D CA 0.380 54.370 54.000 -0.016 0.000 0.877 417 D CB 0.537 41.327 40.800 -0.016 0.000 1.187 417 D HN 0.138 nan 8.370 nan 0.000 0.451 418 R N 0.921 121.429 120.500 0.012 0.000 2.549 418 R HA 0.746 5.087 4.340 0.001 0.000 0.267 418 R C 0.916 177.231 176.300 0.027 0.000 1.045 418 R CA -0.675 55.445 56.100 0.034 0.000 1.115 418 R CB 0.675 31.002 30.300 0.045 0.000 1.121 418 R HN 0.684 nan 8.270 nan 0.000 0.543 419 G N -0.592 108.230 108.800 0.037 0.000 2.526 419 G HA2 -0.215 3.745 3.960 0.001 0.000 0.250 419 G HA3 -0.215 3.745 3.960 0.001 0.000 0.250 419 G C -1.318 173.597 174.900 0.025 0.000 1.289 419 G CA -0.599 44.517 45.100 0.027 0.000 0.947 419 G HN 0.386 nan 8.290 nan 0.000 0.517 420 V N 1.641 121.565 119.914 0.016 0.000 2.368 420 V HA 0.568 4.688 4.120 0.001 0.000 0.266 420 V C 0.851 176.945 176.094 0.001 0.000 1.045 420 V CA -0.018 62.289 62.300 0.012 0.000 0.899 420 V CB 0.213 32.045 31.823 0.015 0.000 1.006 420 V HN 0.662 nan 8.190 nan 0.000 0.470 421 L N 4.055 125.277 121.223 -0.002 0.000 2.271 421 L HA 1.062 5.403 4.340 0.001 0.000 0.265 421 L C 0.050 176.911 176.870 -0.015 0.000 1.013 421 L CA -0.816 54.017 54.840 -0.011 0.000 0.820 421 L CB 1.819 43.873 42.059 -0.008 0.000 1.352 421 L HN 0.629 nan 8.230 nan 0.000 0.443 422 A N -0.302 122.504 122.820 -0.023 0.000 2.609 422 A HA 0.765 5.086 4.320 0.001 0.000 0.291 422 A C -2.750 174.819 177.584 -0.025 0.000 1.096 422 A CA -1.291 50.729 52.037 -0.028 0.000 0.684 422 A CB 1.478 20.439 19.000 -0.066 0.000 1.282 422 A HN 0.458 nan 8.150 nan 0.000 0.412 423 P HA 0.194 nan 4.420 nan 0.000 0.241 423 P C -0.170 177.127 177.300 -0.005 0.000 1.760 423 P CA 0.419 63.534 63.100 0.025 0.000 1.081 423 P CB -0.101 31.656 31.700 0.095 0.000 1.975 424 M N 0.016 119.601 119.600 -0.025 0.000 2.496 424 M HA 0.214 4.694 4.480 0.001 0.000 0.330 424 M C -0.018 176.273 176.300 -0.014 0.000 1.133 424 M CA 0.098 55.386 55.300 -0.020 0.000 0.964 424 M CB -0.295 32.276 32.600 -0.048 0.000 1.401 424 M HN 0.080 nan 8.290 nan 0.000 0.520 425 N N 0.186 118.875 118.700 -0.018 0.000 2.336 425 N HA 0.174 4.914 4.740 0.001 0.000 0.290 425 N C 0.592 176.082 175.510 -0.032 0.000 1.058 425 N CA 0.250 53.285 53.050 -0.025 0.000 0.865 425 N CB 1.788 40.260 38.487 -0.025 0.000 1.581 425 N HN 0.061 nan 8.380 nan 0.000 0.480 426 S N 2.830 118.505 115.700 -0.042 0.000 2.419 426 S HA -0.194 4.277 4.470 0.001 0.000 0.235 426 S C 1.648 176.220 174.600 -0.047 0.000 1.019 426 S CA 1.158 59.326 58.200 -0.053 0.000 0.982 426 S CB -0.088 63.077 63.200 -0.058 0.000 0.789 426 S HN 0.735 nan 8.310 nan 0.000 0.490 427 K N 1.744 122.118 120.400 -0.044 0.000 2.074 427 K HA -0.154 4.167 4.320 0.001 0.000 0.209 427 K C 2.083 178.648 176.600 -0.058 0.000 1.048 427 K CA 2.079 58.335 56.287 -0.051 0.000 0.926 427 K CB -0.394 32.078 32.500 -0.046 0.000 0.713 427 K HN 0.785 nan 8.250 nan 0.000 0.444 428 I N -4.101 116.447 120.570 -0.037 0.000 3.939 428 I HA 0.073 4.244 4.170 0.001 0.000 0.313 428 I C 1.301 177.435 176.117 0.028 0.000 1.274 428 I CA 0.075 61.365 61.300 -0.016 0.000 1.301 428 I CB -0.139 37.866 38.000 0.009 0.000 1.105 428 I HN 0.045 nan 8.210 nan 0.000 0.427 429 N N 1.874 120.576 118.700 0.003 0.000 2.188 429 N HA -0.156 4.585 4.740 0.001 0.000 0.184 429 N C 1.042 176.544 175.510 -0.012 0.000 1.018 429 N CA 1.470 54.519 53.050 -0.001 0.000 0.858 429 N CB -0.018 38.444 38.487 -0.041 0.000 0.989 429 N HN 0.373 nan 8.380 nan 0.000 0.426 430 D N 0.822 121.203 120.400 -0.031 0.000 2.097 430 D HA -0.074 4.567 4.640 0.001 0.000 0.195 430 D C -0.730 175.583 176.300 0.022 0.000 0.989 430 D CA 1.107 55.088 54.000 -0.032 0.000 0.827 430 D CB -1.515 39.258 40.800 -0.045 0.000 0.966 430 D HN 0.262 nan 8.370 nan 0.000 0.456 431 P HA -0.062 nan 4.420 nan 0.000 0.217 431 P C 1.782 179.297 177.300 0.358 0.000 1.150 431 P CA 0.728 63.876 63.100 0.079 0.000 0.832 431 P CB 0.033 31.620 31.700 -0.187 0.000 0.787 432 L N -1.979 119.459 121.223 0.358 0.000 2.017 432 L HA -0.169 4.171 4.340 0.001 0.000 0.208 432 L C 2.559 179.535 176.870 0.177 0.000 1.073 432 L CA 1.646 56.669 54.840 0.306 0.000 0.745 432 L CB -0.721 41.451 42.059 0.187 0.000 0.894 432 L HN -0.022 nan 8.230 nan 0.000 0.432 433 M N -0.747 118.922 119.600 0.114 0.000 2.117 433 M HA -0.232 4.248 4.480 0.001 0.000 0.262 433 M C 2.379 178.766 176.300 0.145 0.000 1.065 433 M CA 1.598 56.962 55.300 0.107 0.000 1.114 433 M CB -0.356 32.210 32.600 -0.057 0.000 1.361 433 M HN 0.145 nan 8.290 nan 0.000 0.408 434 K N 0.646 121.121 120.400 0.125 0.000 2.009 434 K HA -0.264 4.057 4.320 0.001 0.000 0.210 434 K C 1.890 178.581 176.600 0.152 0.000 1.049 434 K CA 2.105 58.465 56.287 0.123 0.000 0.929 434 K CB -0.085 32.475 32.500 0.101 0.000 0.714 434 K HN 0.115 nan 8.250 nan 0.000 0.440 435 E N 0.870 121.192 120.200 0.203 0.000 2.058 435 E HA -0.170 4.180 4.350 0.001 0.000 0.194 435 E C 2.017 178.758 176.600 0.236 0.000 0.997 435 E CA 1.423 57.947 56.400 0.207 0.000 0.801 435 E CB -0.242 29.593 29.700 0.225 0.000 0.746 435 E HN 0.360 nan 8.360 nan 0.000 0.450 436 L N 0.239 121.597 121.223 0.225 0.000 2.083 436 L HA -0.163 4.177 4.340 0.001 0.000 0.209 436 L C 2.705 179.722 176.870 0.245 0.000 1.083 436 L CA 1.654 56.651 54.840 0.262 0.000 0.752 436 L CB -0.463 41.690 42.059 0.157 0.000 0.899 436 L HN 0.162 nan 8.230 nan 0.000 0.433 437 K N 0.518 121.033 120.400 0.191 0.000 1.991 437 K HA -0.153 4.168 4.320 0.001 0.000 0.207 437 K C 1.949 178.612 176.600 0.104 0.000 1.045 437 K CA 1.343 57.721 56.287 0.152 0.000 0.937 437 K CB 0.007 32.602 32.500 0.158 0.000 0.720 437 K HN 0.249 nan 8.250 nan 0.000 0.438 438 E N 0.300 120.550 120.200 0.084 0.000 2.106 438 E HA -0.192 4.158 4.350 0.001 0.000 0.192 438 E C 2.007 178.592 176.600 -0.026 0.000 0.984 438 E CA 1.141 57.562 56.400 0.035 0.000 0.806 438 E CB 0.101 29.822 29.700 0.036 0.000 0.750 438 E HN 0.247 nan 8.360 nan 0.000 0.458 439 K N -0.378 119.980 120.400 -0.069 0.000 2.242 439 K HA -0.016 4.304 4.320 0.001 0.000 0.200 439 K C 0.826 177.117 176.600 -0.516 0.000 1.050 439 K CA 0.628 56.717 56.287 -0.330 0.000 0.981 439 K CB 0.358 32.566 32.500 -0.486 0.000 0.795 439 K HN 0.090 nan 8.250 nan 0.000 0.477 440 Y N -1.219 119.103 120.300 0.036 0.000 2.500 440 Y HA 0.293 4.844 4.550 0.001 0.000 0.246 440 Y C 0.992 176.914 175.900 0.036 0.000 1.146 440 Y CA 0.003 58.126 58.100 0.038 0.000 1.230 440 Y CB 1.503 39.986 38.460 0.039 0.000 1.214 440 Y HN 0.193 nan 8.280 nan 0.000 0.526 441 G N 1.453 110.336 108.800 0.138 0.000 2.153 441 G HA2 -0.317 3.643 3.960 0.001 0.000 0.252 441 G HA3 -0.317 3.643 3.960 0.001 0.000 0.252 441 G C 0.022 174.979 174.900 0.096 0.000 0.994 441 G CA 0.172 45.330 45.100 0.096 0.000 0.698 441 G HN 0.354 nan 8.290 nan 0.000 0.521 442 I N 1.360 122.007 120.570 0.127 0.000 2.352 442 I HA 0.523 4.693 4.170 0.001 0.000 0.290 442 I C 0.502 176.653 176.117 0.057 0.000 1.036 442 I CA 0.004 61.351 61.300 0.077 0.000 1.336 442 I CB 0.790 38.838 38.000 0.081 0.000 1.407 442 I HN 0.544 nan 8.210 nan 0.000 0.497 443 E N 4.813 124.979 120.200 -0.057 0.000 2.403 443 E HA 0.389 4.739 4.350 0.001 0.000 0.280 443 E C -1.910 174.414 176.600 -0.461 0.000 1.101 443 E CA -0.985 55.272 56.400 -0.238 0.000 0.856 443 E CB 1.280 30.959 29.700 -0.035 0.000 1.303 443 E HN 0.386 nan 8.360 nan 0.000 0.441 444 C N 1.277 119.974 119.300 -1.004 0.000 2.303 444 C HA 0.489 4.950 4.460 0.001 0.000 0.326 444 C C -0.328 174.508 174.990 -0.258 0.000 1.285 444 C CA -0.560 58.110 59.018 -0.580 0.000 1.675 444 C CB 0.141 27.527 27.740 -0.591 0.000 2.289 444 C HN 0.492 nan 8.230 nan 0.000 0.512 445 K N 2.596 122.954 120.400 -0.071 0.000 2.227 445 K HA 0.340 4.661 4.320 0.001 0.000 0.280 445 K C 0.032 176.683 176.600 0.085 0.000 1.041 445 K CA -0.048 56.254 56.287 0.025 0.000 0.905 445 K CB 1.184 33.704 32.500 0.034 0.000 1.068 445 K HN 0.680 nan 8.250 nan 0.000 0.470 446 E N 2.173 122.438 120.200 0.107 0.000 2.345 446 E HA 0.253 4.603 4.350 0.001 0.000 0.259 446 E C -0.590 176.074 176.600 0.106 0.000 1.117 446 E CA -0.477 55.999 56.400 0.127 0.000 0.913 446 E CB 1.206 30.972 29.700 0.109 0.000 1.057 446 E HN 0.303 nan 8.360 nan 0.000 0.432 447 K N 0.574 121.044 120.400 0.117 0.000 2.600 447 K HA 0.164 4.485 4.320 0.001 0.000 0.262 447 K C -1.900 174.764 176.600 0.106 0.000 0.935 447 K CA -0.448 55.900 56.287 0.101 0.000 0.866 447 K CB 1.583 34.149 32.500 0.109 0.000 1.354 447 K HN 0.276 nan 8.250 nan 0.000 0.419 448 V N 4.760 124.724 119.914 0.084 0.000 2.389 448 V HA 0.087 4.208 4.120 0.001 0.000 0.264 448 V C 1.031 177.175 176.094 0.083 0.000 1.049 448 V CA -0.314 62.035 62.300 0.081 0.000 0.932 448 V CB 1.102 32.961 31.823 0.060 0.000 1.011 448 V HN 0.678 nan 8.190 nan 0.000 0.475 449 V N 3.991 123.961 119.914 0.094 0.000 3.052 449 V HA 0.374 4.495 4.120 0.001 0.000 0.254 449 V C 0.904 177.041 176.094 0.072 0.000 1.100 449 V CA 1.447 63.801 62.300 0.089 0.000 1.112 449 V CB -0.183 31.700 31.823 0.100 0.000 0.738 449 V HN 0.970 nan 8.190 nan 0.000 0.469 450 A N 0.000 122.861 122.820 0.068 0.000 2.254 450 A HA 0.000 4.320 4.320 0.001 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 0.051 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486