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 3l21_1_F DATA FIRST_RESID 6 DATA SEQUENCE FDVAARLGTL LTAMVTPFSG DGSLDTATAA RLANHLVDQG CDGLVVSGTT DATA SEQUENCE GESPTTTDGE KIELLRAVLE AVGDRARVIA GAGTYDTAHS IRLAKACAAE DATA SEQUENCE GAHGLLVVTP YYSKPPQRGL QAHFTAVADA TELPMLLYDI PGRSAVPIEP DATA SEQUENCE DTIRALASHP NIVGVXDAKA DLHSGAQIMA DTGLAYYSGD DALNLPWLRM DATA SEQUENCE GATGFISVIA HLAAGQLREL LSAFGSGDIA TARKINIAVA PLXNAMSRLG DATA SEQUENCE GVTLSKAGLR LQGIDVGDPR LPQVAATPEQ IDALAADMRA ASVLR 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.803 175.800 0.006 0.000 0.967 6 F CA 0.000 58.004 58.000 0.007 0.000 1.383 6 F CB 0.000 39.008 39.000 0.014 0.000 1.145 7 D N 5.586 125.598 120.400 -0.647 0.000 2.467 7 D HA 0.361 5.001 4.640 -0.000 0.000 0.220 7 D C 0.806 176.755 176.300 -0.586 0.000 1.103 7 D CA -0.116 53.626 54.000 -0.431 0.000 0.886 7 D CB 1.454 42.085 40.800 -0.282 0.000 1.025 7 D HN 0.297 nan 8.370 nan 0.000 0.514 8 V N 3.828 123.557 119.914 -0.309 0.000 2.343 8 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 8 V C 2.536 178.593 176.094 -0.060 0.000 1.051 8 V CA 2.018 64.260 62.300 -0.096 0.000 1.036 8 V CB -0.909 31.017 31.823 0.172 0.000 0.654 8 V HN 0.631 nan 8.190 nan 0.000 0.451 9 A N 0.234 123.009 122.820 -0.074 0.000 1.883 9 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 9 A C 2.409 179.944 177.584 -0.082 0.000 1.186 9 A CA 2.316 54.322 52.037 -0.052 0.000 0.624 9 A CB -0.818 18.138 19.000 -0.073 0.000 0.822 9 A HN 0.595 nan 8.150 nan 0.000 0.444 10 A N -1.073 121.662 122.820 -0.141 0.000 1.968 10 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 10 A C 2.236 179.711 177.584 -0.181 0.000 1.169 10 A CA 1.202 53.147 52.037 -0.154 0.000 0.638 10 A CB -0.310 18.592 19.000 -0.163 0.000 0.812 10 A HN 0.392 nan 8.150 nan 0.000 0.446 11 R N -0.750 119.603 120.500 -0.245 0.000 2.100 11 R HA 0.184 4.524 4.340 -0.000 0.000 0.220 11 R C 1.687 177.937 176.300 -0.084 0.000 1.091 11 R CA 0.979 56.951 56.100 -0.213 0.000 0.986 11 R CB -0.422 29.649 30.300 -0.382 0.000 0.888 11 R HN 0.551 nan 8.270 nan 0.000 0.444 12 L N -1.458 119.750 121.223 -0.025 0.000 2.500 12 L HA 0.296 4.636 4.340 -0.000 0.000 0.219 12 L C 0.854 177.703 176.870 -0.034 0.000 1.057 12 L CA 0.371 55.209 54.840 -0.003 0.000 0.854 12 L CB 0.330 42.415 42.059 0.043 0.000 1.078 12 L HN 0.290 nan 8.230 nan 0.000 0.480 13 G N 0.109 108.916 108.800 0.013 0.000 2.408 13 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.682 13 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.682 13 G C 0.158 175.118 174.900 0.100 0.000 1.303 13 G CA -0.070 45.032 45.100 0.004 0.000 0.966 13 G HN 0.042 nan 8.290 nan 0.000 0.560 14 T N -2.919 111.650 114.554 0.026 0.000 2.989 14 T HA 0.520 4.870 4.350 -0.000 0.000 0.250 14 T C 0.552 175.203 174.700 -0.082 0.000 0.981 14 T CA 1.121 63.210 62.100 -0.018 0.000 0.980 14 T CB 0.371 69.171 68.868 -0.113 0.000 1.133 14 T HN 1.473 nan 8.240 nan 0.000 0.489 15 L N 2.262 123.445 121.223 -0.067 0.000 2.345 15 L HA 0.702 5.042 4.340 -0.000 0.000 0.274 15 L C -1.795 175.056 176.870 -0.032 0.000 0.999 15 L CA -1.101 53.714 54.840 -0.043 0.000 0.849 15 L CB 1.017 43.053 42.059 -0.039 0.000 1.220 15 L HN 0.147 nan 8.230 nan 0.000 0.422 16 L N 3.444 124.649 121.223 -0.029 0.000 2.334 16 L HA 0.680 5.020 4.340 -0.000 0.000 0.273 16 L C 0.422 177.241 176.870 -0.085 0.000 1.013 16 L CA -0.243 54.547 54.840 -0.082 0.000 0.816 16 L CB 2.028 43.999 42.059 -0.147 0.000 1.278 16 L HN 0.443 nan 8.230 nan 0.000 0.431 17 T N 1.251 115.724 114.554 -0.135 0.000 2.837 17 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 17 T C 0.287 174.877 174.700 -0.184 0.000 0.984 17 T CA -0.525 61.444 62.100 -0.217 0.000 1.049 17 T CB 1.368 70.004 68.868 -0.386 0.000 0.947 17 T HN 0.684 nan 8.240 nan 0.000 0.472 18 A N 4.968 127.697 122.820 -0.151 0.000 2.797 18 A HA 0.314 4.634 4.320 -0.000 0.000 0.296 18 A C 0.510 178.098 177.584 0.007 0.000 1.580 18 A CA -0.276 51.714 52.037 -0.078 0.000 1.277 18 A CB -0.707 18.262 19.000 -0.052 0.000 1.101 18 A HN 0.907 nan 8.150 nan 0.000 0.562 19 M N 3.552 123.146 119.600 -0.011 0.000 2.239 19 M HA 0.250 4.730 4.480 -0.000 0.000 0.348 19 M C 0.508 176.917 176.300 0.182 0.000 1.239 19 M CA -0.188 55.190 55.300 0.130 0.000 1.114 19 M CB 0.650 33.273 32.600 0.038 0.000 1.641 19 M HN 0.616 nan 8.290 nan 0.000 0.453 20 V N 2.457 122.525 119.914 0.257 0.000 3.139 20 V HA 0.198 4.318 4.120 -0.000 0.000 0.307 20 V C 0.092 176.118 176.094 -0.113 0.000 1.095 20 V CA -0.367 61.911 62.300 -0.037 0.000 1.160 20 V CB 0.454 32.155 31.823 -0.203 0.000 1.003 20 V HN 0.849 nan 8.190 nan 0.000 0.489 21 T N 5.284 119.685 114.554 -0.255 0.000 2.738 21 T HA 0.415 4.765 4.350 -0.000 0.000 0.298 21 T C -2.488 171.753 174.700 -0.765 0.000 0.962 21 T CA -0.746 61.105 62.100 -0.414 0.000 0.972 21 T CB 0.953 69.597 68.868 -0.372 0.000 0.928 21 T HN 0.711 nan 8.240 nan 0.000 0.474 22 P HA 0.261 nan 4.420 nan 0.000 0.271 22 P C -0.781 176.219 177.300 -0.500 0.000 1.220 22 P CA -0.054 62.798 63.100 -0.414 0.000 0.768 22 P CB 0.282 31.876 31.700 -0.176 0.000 0.848 23 F N 0.200 120.144 119.950 -0.011 0.000 2.523 23 F HA 0.406 4.933 4.527 -0.000 0.000 0.329 23 F C 1.247 177.041 175.800 -0.010 0.000 1.061 23 F CA -0.783 57.211 58.000 -0.009 0.000 0.967 23 F CB 1.338 40.331 39.000 -0.011 0.000 1.218 23 F HN 0.157 nan 8.300 nan 0.000 0.480 24 S N 0.391 116.216 115.700 0.208 0.000 2.640 24 S HA 0.199 4.669 4.470 -0.000 0.000 0.262 24 S C 1.405 176.056 174.600 0.085 0.000 1.232 24 S CA -0.041 58.221 58.200 0.104 0.000 0.988 24 S CB 0.892 64.137 63.200 0.074 0.000 1.034 24 S HN 0.910 nan 8.310 nan 0.000 0.569 25 G N 0.845 109.674 108.800 0.048 0.000 2.470 25 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 25 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 25 G C 0.666 175.579 174.900 0.021 0.000 1.121 25 G CA 0.964 46.083 45.100 0.032 0.000 0.766 25 G HN 0.799 nan 8.290 nan 0.000 0.553 26 D N -1.253 119.157 120.400 0.017 0.000 2.340 26 D HA 0.245 4.885 4.640 -0.000 0.000 0.217 26 D C 1.618 177.901 176.300 -0.028 0.000 1.081 26 D CA 0.402 54.399 54.000 -0.005 0.000 0.842 26 D CB -0.360 40.436 40.800 -0.007 0.000 0.934 26 D HN 0.413 nan 8.370 nan 0.000 0.511 27 G N 0.408 109.200 108.800 -0.013 0.000 2.199 27 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 27 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 27 G C 0.467 175.267 174.900 -0.166 0.000 0.982 27 G CA 0.400 45.435 45.100 -0.108 0.000 0.632 27 G HN 0.816 nan 8.290 nan 0.000 0.529 28 S N 0.190 115.876 115.700 -0.024 0.000 2.614 28 S HA 0.662 5.132 4.470 -0.000 0.000 0.265 28 S C 0.503 175.222 174.600 0.199 0.000 1.303 28 S CA -0.183 58.029 58.200 0.020 0.000 1.000 28 S CB 1.967 65.178 63.200 0.019 0.000 0.935 28 S HN 1.527 nan 8.310 nan 0.000 0.551 29 L N 1.399 122.755 121.223 0.221 0.000 2.525 29 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 29 L C -0.180 176.785 176.870 0.159 0.000 1.218 29 L CA 0.813 55.828 54.840 0.292 0.000 0.878 29 L CB 0.085 42.258 42.059 0.190 0.000 1.127 29 L HN 0.831 nan 8.230 nan 0.000 0.492 30 D N 2.442 122.908 120.400 0.110 0.000 2.432 30 D HA 0.164 4.804 4.640 -0.000 0.000 0.265 30 D C 0.977 177.283 176.300 0.009 0.000 1.160 30 D CA 0.333 54.361 54.000 0.046 0.000 0.911 30 D CB 0.893 41.712 40.800 0.032 0.000 1.052 30 D HN 0.766 nan 8.370 nan 0.000 0.508 31 T N -0.231 114.334 114.554 0.017 0.000 2.904 31 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 31 T C 1.898 176.600 174.700 0.002 0.000 1.059 31 T CA 0.822 62.926 62.100 0.006 0.000 1.137 31 T CB 0.032 68.907 68.868 0.013 0.000 0.879 31 T HN 0.194 nan 8.240 nan 0.000 0.467 32 A N 1.782 124.605 122.820 0.005 0.000 1.902 32 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 32 A C 2.597 180.179 177.584 -0.002 0.000 1.181 32 A CA 2.029 54.068 52.037 0.003 0.000 0.623 32 A CB -1.430 17.573 19.000 0.005 0.000 0.818 32 A HN 0.537 nan 8.150 nan 0.000 0.443 33 T N 0.238 114.787 114.554 -0.008 0.000 2.777 33 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 33 T C 2.255 176.944 174.700 -0.019 0.000 1.040 33 T CA 1.385 63.475 62.100 -0.017 0.000 1.141 33 T CB -0.465 68.386 68.868 -0.027 0.000 0.868 33 T HN 0.596 nan 8.240 nan 0.000 0.444 34 A N 1.770 124.575 122.820 -0.025 0.000 1.892 34 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 34 A C 2.660 180.242 177.584 -0.003 0.000 1.188 34 A CA 2.154 54.177 52.037 -0.023 0.000 0.631 34 A CB -1.259 17.724 19.000 -0.029 0.000 0.822 34 A HN 0.523 nan 8.150 nan 0.000 0.447 35 A N -0.796 122.024 122.820 0.000 0.000 1.902 35 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 35 A C 2.291 179.885 177.584 0.017 0.000 1.181 35 A CA 1.729 53.770 52.037 0.008 0.000 0.623 35 A CB -0.523 18.481 19.000 0.006 0.000 0.818 35 A HN 0.544 nan 8.150 nan 0.000 0.443 36 R N -0.786 119.722 120.500 0.015 0.000 2.081 36 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 36 R C 2.067 178.395 176.300 0.048 0.000 1.131 36 R CA 1.734 57.848 56.100 0.022 0.000 0.960 36 R CB -0.429 29.873 30.300 0.004 0.000 0.856 36 R HN 0.455 nan 8.270 nan 0.000 0.436 37 L N 0.924 122.172 121.223 0.040 0.000 2.005 37 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 37 L C 2.354 179.282 176.870 0.097 0.000 1.072 37 L CA 2.162 57.050 54.840 0.079 0.000 0.744 37 L CB -0.925 41.168 42.059 0.056 0.000 0.895 37 L HN 0.219 nan 8.230 nan 0.000 0.433 38 A N -0.132 122.718 122.820 0.050 0.000 1.884 38 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 38 A C 2.195 179.799 177.584 0.033 0.000 1.197 38 A CA 2.330 54.385 52.037 0.030 0.000 0.637 38 A CB -1.031 17.977 19.000 0.014 0.000 0.827 38 A HN 0.670 nan 8.150 nan 0.000 0.450 39 N N -1.426 117.302 118.700 0.046 0.000 2.120 39 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 39 N C 1.715 177.262 175.510 0.061 0.000 1.024 39 N CA 1.771 54.847 53.050 0.043 0.000 0.852 39 N CB -0.600 37.914 38.487 0.044 0.000 1.003 39 N HN 0.799 nan 8.380 nan 0.000 0.424 40 H N 1.419 120.489 119.070 0.000 0.000 2.289 40 H HA -0.024 4.532 4.556 -0.000 0.000 0.296 40 H C 2.194 177.522 175.328 -0.000 0.000 1.091 40 H CA 1.676 57.726 56.048 0.003 0.000 1.274 40 H CB -0.494 29.274 29.762 0.009 0.000 1.364 40 H HN 0.101 nan 8.280 nan 0.000 0.490 41 L N -0.707 120.452 121.223 -0.107 0.000 2.046 41 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 41 L C 2.636 179.421 176.870 -0.141 0.000 1.077 41 L CA 1.090 55.829 54.840 -0.170 0.000 0.747 41 L CB -0.413 41.603 42.059 -0.072 0.000 0.896 41 L HN 0.213 nan 8.230 nan 0.000 0.432 42 V N -0.398 119.466 119.914 -0.083 0.000 2.379 42 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 42 V C 2.032 178.083 176.094 -0.072 0.000 1.044 42 V CA 1.697 63.958 62.300 -0.064 0.000 1.036 42 V CB -0.492 31.310 31.823 -0.035 0.000 0.664 42 V HN 0.413 nan 8.190 nan 0.000 0.453 43 D N -0.388 119.966 120.400 -0.076 0.000 2.178 43 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 43 D C 2.210 178.448 176.300 -0.102 0.000 0.980 43 D CA 0.885 54.844 54.000 -0.069 0.000 0.842 43 D CB -0.188 40.592 40.800 -0.034 0.000 0.948 43 D HN 0.366 nan 8.370 nan 0.000 0.472 44 Q N -0.746 118.943 119.800 -0.185 0.000 2.472 44 Q HA 0.123 4.463 4.340 -0.000 0.000 0.208 44 Q C 1.322 177.262 176.000 -0.100 0.000 0.958 44 Q CA 0.857 56.555 55.803 -0.175 0.000 0.932 44 Q CB 0.911 29.472 28.738 -0.295 0.000 1.007 44 Q HN 0.429 nan 8.270 nan 0.000 0.508 45 G N -0.514 108.234 108.800 -0.086 0.000 2.273 45 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.162 45 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.162 45 G C 0.146 175.015 174.900 -0.052 0.000 1.006 45 G CA -0.271 44.795 45.100 -0.056 0.000 0.704 45 G HN 0.276 nan 8.290 nan 0.000 0.487 46 C N 2.706 121.968 119.300 -0.064 0.000 2.648 46 C HA 0.464 4.924 4.460 -0.000 0.000 0.419 46 C C 1.381 176.337 174.990 -0.056 0.000 1.352 46 C CA 0.654 59.636 59.018 -0.059 0.000 1.816 46 C CB 0.668 28.364 27.740 -0.073 0.000 2.598 46 C HN 0.594 nan 8.230 nan 0.000 0.598 47 D N 0.818 121.186 120.400 -0.054 0.000 2.398 47 D HA 0.271 4.911 4.640 -0.000 0.000 0.210 47 D C 0.542 176.808 176.300 -0.056 0.000 1.094 47 D CA 0.120 54.088 54.000 -0.054 0.000 0.839 47 D CB 0.274 41.040 40.800 -0.056 0.000 0.963 47 D HN 0.685 nan 8.370 nan 0.000 0.506 48 G N -0.461 108.305 108.800 -0.057 0.000 2.684 48 G HA2 0.633 4.593 3.960 -0.000 0.000 0.290 48 G HA3 0.633 4.593 3.960 -0.000 0.000 0.290 48 G C -1.872 172.988 174.900 -0.065 0.000 1.425 48 G CA -0.910 44.156 45.100 -0.057 0.000 0.822 48 G HN 0.096 nan 8.290 nan 0.000 0.482 49 L N -0.288 120.900 121.223 -0.059 0.000 2.466 49 L HA 0.569 4.909 4.340 -0.000 0.000 0.258 49 L C -0.720 176.103 176.870 -0.077 0.000 0.973 49 L CA -1.157 53.639 54.840 -0.073 0.000 0.826 49 L CB 2.569 44.598 42.059 -0.051 0.000 1.372 49 L HN 0.327 nan 8.230 nan 0.000 0.409 50 V N 2.707 122.563 119.914 -0.097 0.000 2.370 50 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 50 V C -0.006 176.054 176.094 -0.057 0.000 1.029 50 V CA -0.705 61.540 62.300 -0.092 0.000 0.870 50 V CB 1.726 33.468 31.823 -0.134 0.000 0.984 50 V HN 0.481 nan 8.190 nan 0.000 0.451 51 V N 2.121 122.011 119.914 -0.039 0.000 2.532 51 V HA 0.689 4.809 4.120 -0.000 0.000 0.295 51 V C 0.584 176.671 176.094 -0.011 0.000 1.041 51 V CA -0.303 61.984 62.300 -0.022 0.000 0.926 51 V CB 1.144 32.956 31.823 -0.019 0.000 0.992 51 V HN 0.962 nan 8.190 nan 0.000 0.457 52 S N 1.933 117.634 115.700 0.002 0.000 3.698 52 S HA -0.127 4.343 4.470 -0.000 0.000 0.338 52 S C 0.831 175.448 174.600 0.028 0.000 1.089 52 S CA 0.749 58.960 58.200 0.019 0.000 0.991 52 S CB -1.590 61.624 63.200 0.023 0.000 0.909 52 S HN 1.821 nan 8.310 nan 0.000 0.485 53 G N 0.952 109.764 108.800 0.020 0.000 2.494 53 G HA2 0.441 4.401 3.960 -0.000 0.000 0.270 53 G HA3 0.441 4.401 3.960 -0.000 0.000 0.270 53 G C 0.959 175.901 174.900 0.070 0.000 1.423 53 G CA 0.400 45.527 45.100 0.044 0.000 1.055 53 G HN 0.399 nan 8.290 nan 0.000 0.536 54 T N 0.045 114.669 114.554 0.117 0.000 2.737 54 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 54 T C 2.596 177.328 174.700 0.053 0.000 1.038 54 T CA 1.921 64.075 62.100 0.091 0.000 1.144 54 T CB -0.525 68.432 68.868 0.148 0.000 0.866 54 T HN 0.399 nan 8.240 nan 0.000 0.434 55 T N 1.301 115.892 114.554 0.062 0.000 2.881 55 T HA 0.008 4.358 4.350 -0.000 0.000 0.270 55 T C 2.061 176.781 174.700 0.033 0.000 1.068 55 T CA 1.090 63.222 62.100 0.053 0.000 1.131 55 T CB -0.532 68.394 68.868 0.096 0.000 0.871 55 T HN 0.517 nan 8.240 nan 0.000 0.479 56 G N 0.532 109.352 108.800 0.034 0.000 3.026 56 G HA2 0.106 4.066 3.960 -0.000 0.000 0.208 56 G HA3 0.106 4.066 3.960 -0.000 0.000 0.208 56 G C 0.169 175.085 174.900 0.026 0.000 1.169 56 G CA -0.175 44.932 45.100 0.012 0.000 0.788 56 G HN 0.577 nan 8.290 nan 0.000 0.533 57 E N -0.297 119.929 120.200 0.043 0.000 2.416 57 E HA -0.270 4.080 4.350 -0.000 0.000 0.249 57 E C 1.842 178.488 176.600 0.077 0.000 1.124 57 E CA 0.243 56.688 56.400 0.076 0.000 0.732 57 E CB -1.501 28.300 29.700 0.169 0.000 1.286 57 E HN 0.638 nan 8.360 nan 0.000 0.394 58 S N -1.201 114.524 115.700 0.043 0.000 2.402 58 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 58 S C -0.697 173.913 174.600 0.016 0.000 1.030 58 S CA 1.216 59.439 58.200 0.038 0.000 1.003 58 S CB -0.679 62.540 63.200 0.032 0.000 0.813 58 S HN 0.201 nan 8.310 nan 0.000 0.477 59 P HA -0.005 nan 4.420 nan 0.000 0.220 59 P C 1.392 178.674 177.300 -0.029 0.000 1.148 59 P CA 1.677 64.732 63.100 -0.074 0.000 0.803 59 P CB -0.369 31.244 31.700 -0.145 0.000 0.782 60 T N -5.986 108.567 114.554 -0.001 0.000 3.054 60 T HA 0.136 4.486 4.350 -0.000 0.000 0.255 60 T C 0.612 175.309 174.700 -0.005 0.000 1.035 60 T CA -0.179 61.912 62.100 -0.016 0.000 0.941 60 T CB -0.860 67.986 68.868 -0.037 0.000 1.026 60 T HN 0.091 nan 8.240 nan 0.000 0.533 61 T N 1.077 115.661 114.554 0.051 0.000 2.929 61 T HA 0.596 4.946 4.350 -0.000 0.000 0.284 61 T C 0.341 175.080 174.700 0.065 0.000 1.014 61 T CA -0.504 61.639 62.100 0.071 0.000 1.051 61 T CB 1.535 70.488 68.868 0.141 0.000 1.028 61 T HN 0.329 nan 8.240 nan 0.000 0.485 62 T N -0.251 114.337 114.554 0.058 0.000 2.847 62 T HA 0.274 4.624 4.350 -0.000 0.000 0.279 62 T C 0.621 175.372 174.700 0.085 0.000 0.984 62 T CA -0.562 61.577 62.100 0.065 0.000 0.988 62 T CB 0.494 69.386 68.868 0.041 0.000 1.040 62 T HN 0.501 nan 8.240 nan 0.000 0.528 63 D N 1.371 121.834 120.400 0.105 0.000 2.104 63 D HA -0.025 4.615 4.640 -0.000 0.000 0.194 63 D C 2.347 178.688 176.300 0.068 0.000 0.994 63 D CA 1.859 55.923 54.000 0.107 0.000 0.830 63 D CB -1.002 39.882 40.800 0.141 0.000 0.959 63 D HN 0.817 nan 8.370 nan 0.000 0.452 64 G N 0.548 109.382 108.800 0.056 0.000 2.440 64 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 64 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 64 G C 1.568 176.494 174.900 0.044 0.000 1.154 64 G CA 0.765 45.890 45.100 0.042 0.000 0.767 64 G HN 0.308 nan 8.290 nan 0.000 0.552 65 E N 0.053 120.286 120.200 0.055 0.000 2.072 65 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 65 E C 2.567 179.206 176.600 0.065 0.000 0.982 65 E CA 0.716 57.157 56.400 0.068 0.000 0.803 65 E CB -0.016 29.739 29.700 0.092 0.000 0.755 65 E HN 0.353 nan 8.360 nan 0.000 0.453 66 K N 0.463 120.900 120.400 0.062 0.000 2.026 66 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 66 K C 2.047 178.664 176.600 0.029 0.000 1.048 66 K CA 0.971 57.285 56.287 0.046 0.000 0.929 66 K CB -0.032 32.495 32.500 0.044 0.000 0.713 66 K HN 0.082 nan 8.250 nan 0.000 0.439 67 I N 1.472 122.059 120.570 0.028 0.000 2.286 67 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 67 I C 2.192 178.317 176.117 0.013 0.000 1.115 67 I CA 1.495 62.805 61.300 0.016 0.000 1.392 67 I CB -0.852 37.159 38.000 0.019 0.000 1.065 67 I HN 0.284 nan 8.210 nan 0.000 0.418 68 E N 0.462 120.675 120.200 0.022 0.000 2.106 68 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 68 E C 2.192 178.802 176.600 0.015 0.000 0.984 68 E CA 0.679 57.090 56.400 0.020 0.000 0.806 68 E CB 0.038 29.755 29.700 0.029 0.000 0.750 68 E HN 0.249 nan 8.360 nan 0.000 0.458 69 L N 0.705 121.939 121.223 0.019 0.000 2.056 69 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 69 L C 2.164 179.033 176.870 -0.003 0.000 1.078 69 L CA 1.327 56.172 54.840 0.009 0.000 0.749 69 L CB -0.558 41.508 42.059 0.012 0.000 0.901 69 L HN 0.231 nan 8.230 nan 0.000 0.433 70 L N -0.196 121.023 121.223 -0.006 0.000 2.046 70 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 70 L C 2.718 179.573 176.870 -0.024 0.000 1.077 70 L CA 1.975 56.803 54.840 -0.020 0.000 0.747 70 L CB -0.779 41.265 42.059 -0.024 0.000 0.896 70 L HN 0.370 nan 8.230 nan 0.000 0.432 71 R N -0.440 120.050 120.500 -0.016 0.000 2.073 71 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 71 R C 2.162 178.454 176.300 -0.012 0.000 1.134 71 R CA 1.497 57.587 56.100 -0.017 0.000 0.952 71 R CB -0.467 29.827 30.300 -0.009 0.000 0.850 71 R HN 0.518 nan 8.270 nan 0.000 0.433 72 A N 0.129 122.946 122.820 -0.006 0.000 1.933 72 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 72 A C 2.206 179.787 177.584 -0.004 0.000 1.175 72 A CA 1.574 53.610 52.037 -0.003 0.000 0.628 72 A CB -0.318 18.682 19.000 0.001 0.000 0.814 72 A HN 0.253 nan 8.150 nan 0.000 0.444 73 V N -0.250 119.659 119.914 -0.008 0.000 2.407 73 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 73 V C 2.496 178.587 176.094 -0.006 0.000 1.041 73 V CA 1.456 63.752 62.300 -0.007 0.000 1.040 73 V CB -0.712 31.105 31.823 -0.010 0.000 0.671 73 V HN 0.548 nan 8.190 nan 0.000 0.455 74 L N -0.073 121.138 121.223 -0.020 0.000 1.990 74 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 74 L C 2.749 179.617 176.870 -0.005 0.000 1.072 74 L CA 1.906 56.730 54.840 -0.026 0.000 0.755 74 L CB -0.718 41.303 42.059 -0.064 0.000 0.889 74 L HN 0.380 nan 8.230 nan 0.000 0.432 75 E N -0.134 120.063 120.200 -0.006 0.000 2.118 75 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 75 E C 2.206 178.810 176.600 0.007 0.000 0.992 75 E CA 1.419 57.820 56.400 0.002 0.000 0.804 75 E CB -0.176 29.524 29.700 0.001 0.000 0.741 75 E HN 0.572 nan 8.360 nan 0.000 0.458 76 A N 1.040 123.864 122.820 0.008 0.000 1.872 76 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 76 A C 2.297 179.890 177.584 0.014 0.000 1.187 76 A CA 1.886 53.930 52.037 0.011 0.000 0.614 76 A CB -0.039 18.967 19.000 0.010 0.000 0.826 76 A HN 0.227 nan 8.150 nan 0.000 0.442 77 V N -4.546 115.379 119.914 0.018 0.000 3.411 77 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 77 V C 1.827 177.947 176.094 0.044 0.000 1.543 77 V CA 0.849 63.162 62.300 0.022 0.000 1.028 77 V CB -0.521 31.311 31.823 0.014 0.000 0.840 77 V HN 0.386 nan 8.190 nan 0.000 0.435 78 G N 0.846 109.683 108.800 0.061 0.000 2.507 78 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.221 78 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.221 78 G C 1.041 176.025 174.900 0.141 0.000 1.119 78 G CA 1.441 46.622 45.100 0.135 0.000 0.751 78 G HN 0.528 nan 8.290 nan 0.000 0.574 79 D N 0.050 120.491 120.400 0.068 0.000 2.310 79 D HA -0.029 4.611 4.640 -0.000 0.000 0.212 79 D C 2.429 178.738 176.300 0.014 0.000 0.965 79 D CA 0.871 54.896 54.000 0.041 0.000 0.879 79 D CB 0.052 40.866 40.800 0.024 0.000 0.921 79 D HN 0.676 nan 8.370 nan 0.000 0.510 80 R N -1.122 119.384 120.500 0.010 0.000 2.538 80 R HA 0.586 4.926 4.340 -0.000 0.000 0.372 80 R C -0.119 176.165 176.300 -0.027 0.000 0.950 80 R CA -0.314 55.778 56.100 -0.015 0.000 1.168 80 R CB 0.867 31.160 30.300 -0.011 0.000 1.542 80 R HN -0.054 nan 8.270 nan 0.000 0.536 81 A N 1.315 124.125 122.820 -0.016 0.000 2.606 81 A HA 0.682 5.002 4.320 -0.000 0.000 0.293 81 A C -1.306 176.269 177.584 -0.014 0.000 1.082 81 A CA -1.066 50.955 52.037 -0.028 0.000 0.685 81 A CB 1.356 20.348 19.000 -0.014 0.000 1.284 81 A HN 0.108 nan 8.150 nan 0.000 0.408 82 R N 0.637 121.109 120.500 -0.046 0.000 2.308 82 R HA 0.480 4.820 4.340 -0.000 0.000 0.305 82 R C -0.911 175.474 176.300 0.141 0.000 1.053 82 R CA -0.505 55.592 56.100 -0.005 0.000 0.957 82 R CB 0.777 31.016 30.300 -0.102 0.000 1.022 82 R HN 0.388 nan 8.270 nan 0.000 0.461 83 V N 5.529 125.661 119.914 0.363 0.000 2.313 83 V HA 0.264 4.384 4.120 -0.000 0.000 0.278 83 V C 0.149 176.278 176.094 0.057 0.000 1.017 83 V CA -0.746 61.624 62.300 0.117 0.000 0.823 83 V CB 1.269 33.110 31.823 0.030 0.000 1.010 83 V HN 0.455 nan 8.190 nan 0.000 0.443 84 I N 4.228 124.800 120.570 0.003 0.000 2.353 84 I HA 0.635 4.805 4.170 -0.000 0.000 0.293 84 I C 0.583 176.676 176.117 -0.039 0.000 0.992 84 I CA -0.723 60.561 61.300 -0.026 0.000 1.268 84 I CB 1.350 39.301 38.000 -0.080 0.000 1.387 84 I HN 0.621 nan 8.210 nan 0.000 0.478 85 A N 4.773 127.573 122.820 -0.032 0.000 2.292 85 A HA 0.713 5.033 4.320 -0.000 0.000 0.319 85 A C 0.520 178.094 177.584 -0.017 0.000 1.206 85 A CA -0.524 51.497 52.037 -0.027 0.000 0.835 85 A CB 0.708 19.692 19.000 -0.026 0.000 1.164 85 A HN 0.864 nan 8.150 nan 0.000 0.505 86 G N 0.604 109.400 108.800 -0.007 0.000 2.334 86 G HA2 0.487 4.447 3.960 -0.000 0.000 0.261 86 G HA3 0.487 4.447 3.960 -0.000 0.000 0.261 86 G C 0.586 175.496 174.900 0.017 0.000 1.257 86 G CA 0.467 45.579 45.100 0.021 0.000 0.935 86 G HN 1.534 nan 8.290 nan 0.000 0.480 87 A N 2.348 125.183 122.820 0.025 0.000 2.498 87 A HA 0.618 4.938 4.320 -0.000 0.000 0.238 87 A C 1.211 178.788 177.584 -0.012 0.000 1.225 87 A CA 0.580 52.610 52.037 -0.012 0.000 0.978 87 A CB 0.398 19.383 19.000 -0.025 0.000 1.142 87 A HN 1.081 nan 8.150 nan 0.000 0.552 88 G N 0.511 109.351 108.800 0.066 0.000 2.356 88 G HA2 0.485 4.445 3.960 -0.000 0.000 0.298 88 G HA3 0.485 4.445 3.960 -0.000 0.000 0.298 88 G C 0.119 175.084 174.900 0.108 0.000 1.145 88 G CA 0.585 45.749 45.100 0.107 0.000 0.850 88 G HN 0.495 nan 8.290 nan 0.000 0.487 89 T N -1.347 113.246 114.554 0.066 0.000 2.676 89 T HA 0.389 4.739 4.350 -0.000 0.000 0.269 89 T C 0.827 175.397 174.700 -0.217 0.000 0.952 89 T CA -0.707 61.408 62.100 0.026 0.000 1.040 89 T CB 0.914 69.883 68.868 0.167 0.000 1.352 89 T HN 0.721 nan 8.240 nan 0.000 0.554 90 Y N -0.454 119.505 120.300 -0.568 0.000 2.470 90 Y HA 0.448 4.998 4.550 -0.000 0.000 0.302 90 Y C 0.006 175.758 175.900 -0.248 0.000 1.194 90 Y CA -1.030 56.715 58.100 -0.592 0.000 1.271 90 Y CB 0.135 38.190 38.460 -0.676 0.000 1.092 90 Y HN 0.408 nan 8.280 nan 0.000 0.513 91 D N 0.978 121.477 120.400 0.166 0.000 2.575 91 D HA 0.138 4.778 4.640 -0.000 0.000 0.250 91 D C 0.417 176.822 176.300 0.174 0.000 1.279 91 D CA -0.339 53.741 54.000 0.134 0.000 0.925 91 D CB 2.171 43.099 40.800 0.213 0.000 1.261 91 D HN 0.093 nan 8.370 nan 0.000 0.567 92 T N 1.952 116.601 114.554 0.157 0.000 2.708 92 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 92 T C 1.866 176.598 174.700 0.054 0.000 1.037 92 T CA 1.713 63.899 62.100 0.144 0.000 1.146 92 T CB -0.007 68.940 68.868 0.132 0.000 0.865 92 T HN 0.551 nan 8.240 nan 0.000 0.435 93 A N 1.122 123.982 122.820 0.067 0.000 1.883 93 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 93 A C 2.104 179.756 177.584 0.113 0.000 1.186 93 A CA 2.025 54.099 52.037 0.062 0.000 0.624 93 A CB -1.149 17.881 19.000 0.051 0.000 0.822 93 A HN 0.747 nan 8.150 nan 0.000 0.444 94 H N -0.340 118.750 119.070 0.033 0.000 2.352 94 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 94 H C 2.142 177.495 175.328 0.043 0.000 1.097 94 H CA 1.395 57.471 56.048 0.047 0.000 1.311 94 H CB 0.212 30.020 29.762 0.077 0.000 1.377 94 H HN 0.497 nan 8.280 nan 0.000 0.504 95 S N 0.230 115.925 115.700 -0.008 0.000 2.428 95 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 95 S C 2.183 176.732 174.600 -0.085 0.000 1.014 95 S CA 0.837 58.976 58.200 -0.101 0.000 0.957 95 S CB 0.006 63.181 63.200 -0.041 0.000 0.784 95 S HN 0.358 nan 8.310 nan 0.000 0.499 96 I N 1.222 121.760 120.570 -0.052 0.000 2.233 96 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 96 I C 2.712 178.820 176.117 -0.014 0.000 1.093 96 I CA 1.043 62.317 61.300 -0.043 0.000 1.380 96 I CB -0.231 37.749 38.000 -0.033 0.000 1.067 96 I HN 0.165 nan 8.210 nan 0.000 0.413 97 R N 0.185 120.697 120.500 0.020 0.000 2.080 97 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 97 R C 2.293 178.605 176.300 0.020 0.000 1.137 97 R CA 1.473 57.599 56.100 0.043 0.000 0.943 97 R CB -0.595 29.770 30.300 0.107 0.000 0.846 97 R HN 0.204 nan 8.270 nan 0.000 0.431 98 L N 0.664 121.876 121.223 -0.018 0.000 2.017 98 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 98 L C 2.317 179.165 176.870 -0.037 0.000 1.073 98 L CA 1.979 56.790 54.840 -0.049 0.000 0.745 98 L CB -0.791 41.171 42.059 -0.161 0.000 0.894 98 L HN 0.165 nan 8.230 nan 0.000 0.432 99 A N -0.910 121.884 122.820 -0.044 0.000 1.908 99 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 99 A C 2.350 179.922 177.584 -0.020 0.000 1.181 99 A CA 2.042 54.059 52.037 -0.033 0.000 0.627 99 A CB -0.502 18.474 19.000 -0.041 0.000 0.818 99 A HN 0.485 nan 8.150 nan 0.000 0.445 100 K N -0.549 119.843 120.400 -0.014 0.000 2.002 100 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 100 K C 2.341 178.939 176.600 -0.003 0.000 1.048 100 K CA 1.193 57.477 56.287 -0.005 0.000 0.930 100 K CB -0.352 32.149 32.500 0.001 0.000 0.714 100 K HN 0.434 nan 8.250 nan 0.000 0.438 101 A N 0.911 123.732 122.820 0.001 0.000 1.972 101 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 101 A C 2.381 179.961 177.584 -0.006 0.000 1.169 101 A CA 1.471 53.510 52.037 0.003 0.000 0.635 101 A CB -0.904 18.105 19.000 0.013 0.000 0.810 101 A HN 0.422 nan 8.150 nan 0.000 0.446 102 C N -1.208 118.084 119.300 -0.013 0.000 2.453 102 C HA 0.105 4.565 4.460 -0.000 0.000 0.277 102 C C 3.320 178.292 174.990 -0.029 0.000 1.262 102 C CA 0.671 59.675 59.018 -0.022 0.000 1.718 102 C CB -1.296 26.430 27.740 -0.024 0.000 2.031 102 C HN 0.718 nan 8.230 nan 0.000 0.480 103 A N 0.804 123.611 122.820 -0.021 0.000 1.883 103 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 103 A C 2.378 179.950 177.584 -0.019 0.000 1.186 103 A CA 2.205 54.231 52.037 -0.019 0.000 0.624 103 A CB -1.037 17.959 19.000 -0.007 0.000 0.822 103 A HN 0.600 nan 8.150 nan 0.000 0.444 104 A N -0.763 122.049 122.820 -0.013 0.000 1.986 104 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 104 A C 1.867 179.440 177.584 -0.017 0.000 1.171 104 A CA 1.789 53.820 52.037 -0.010 0.000 0.640 104 A CB -0.346 18.652 19.000 -0.004 0.000 0.811 104 A HN 0.470 nan 8.150 nan 0.000 0.451 105 E N -1.791 118.393 120.200 -0.026 0.000 2.435 105 E HA 0.156 4.506 4.350 -0.000 0.000 0.195 105 E C 1.240 177.805 176.600 -0.059 0.000 1.029 105 E CA 0.800 57.179 56.400 -0.035 0.000 0.865 105 E CB 0.072 29.751 29.700 -0.034 0.000 0.833 105 E HN 0.827 nan 8.360 nan 0.000 0.510 106 G N 0.886 109.642 108.800 -0.074 0.000 2.143 106 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.175 106 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.175 106 G C 0.449 175.209 174.900 -0.234 0.000 1.004 106 G CA 0.016 45.044 45.100 -0.120 0.000 0.671 106 G HN 0.450 nan 8.290 nan 0.000 0.512 107 A N -0.439 122.278 122.820 -0.172 0.000 2.531 107 A HA 0.537 4.857 4.320 -0.000 0.000 0.236 107 A C 0.946 178.430 177.584 -0.165 0.000 1.062 107 A CA 1.325 53.249 52.037 -0.188 0.000 0.760 107 A CB 0.089 19.039 19.000 -0.083 0.000 0.995 107 A HN 0.643 nan 8.150 nan 0.000 0.501 108 H N 0.971 120.040 119.070 -0.001 0.000 2.465 108 H HA 0.319 4.875 4.556 -0.000 0.000 0.289 108 H C 1.226 176.567 175.328 0.023 0.000 1.022 108 H CA 0.822 56.876 56.048 0.011 0.000 1.340 108 H CB 0.485 30.248 29.762 0.001 0.000 1.437 108 H HN 0.841 nan 8.280 nan 0.000 0.539 109 G N -0.701 108.164 108.800 0.108 0.000 2.600 109 G HA2 0.521 4.481 3.960 -0.000 0.000 0.293 109 G HA3 0.521 4.481 3.960 -0.000 0.000 0.293 109 G C -1.891 173.015 174.900 0.010 0.000 1.408 109 G CA -0.856 44.280 45.100 0.059 0.000 0.782 109 G HN 0.021 nan 8.290 nan 0.000 0.482 110 L N -0.240 120.980 121.223 -0.005 0.000 2.362 110 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 110 L C -0.999 175.857 176.870 -0.023 0.000 1.002 110 L CA -0.960 53.871 54.840 -0.014 0.000 0.818 110 L CB 2.282 44.336 42.059 -0.009 0.000 1.298 110 L HN 0.430 nan 8.230 nan 0.000 0.420 111 L N 3.333 124.545 121.223 -0.017 0.000 2.287 111 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 111 L C -0.912 176.015 176.870 0.095 0.000 1.022 111 L CA -0.221 54.617 54.840 -0.003 0.000 0.814 111 L CB 1.625 43.642 42.059 -0.071 0.000 1.217 111 L HN 0.295 nan 8.230 nan 0.000 0.420 112 V N 6.147 126.160 119.914 0.165 0.000 2.376 112 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 112 V C -0.009 176.339 176.094 0.423 0.000 1.015 112 V CA -0.759 61.707 62.300 0.278 0.000 0.834 112 V CB 1.573 33.584 31.823 0.312 0.000 1.001 112 V HN 0.568 nan 8.190 nan 0.000 0.428 113 V N 4.694 124.830 119.914 0.370 0.000 2.834 113 V HA 0.321 4.441 4.120 -0.000 0.000 0.301 113 V C 0.874 177.134 176.094 0.276 0.000 1.066 113 V CA 0.180 62.644 62.300 0.272 0.000 1.052 113 V CB 2.009 33.899 31.823 0.112 0.000 1.021 113 V HN 1.008 nan 8.190 nan 0.000 0.480 114 T N 8.550 123.252 114.554 0.246 0.000 2.871 114 T HA 0.114 4.464 4.350 -0.000 0.000 0.296 114 T C -2.478 172.173 174.700 -0.083 0.000 0.998 114 T CA -0.213 61.989 62.100 0.170 0.000 1.162 114 T CB 0.402 69.359 68.868 0.148 0.000 0.947 114 T HN 0.609 nan 8.240 nan 0.000 0.536 115 P HA 0.009 nan 4.420 nan 0.000 0.258 115 P C -0.657 176.479 177.300 -0.274 0.000 1.172 115 P CA 0.214 63.014 63.100 -0.501 0.000 0.762 115 P CB -0.090 31.257 31.700 -0.589 0.000 0.764 116 Y N 2.733 123.052 120.300 0.031 0.000 2.374 116 Y HA 0.384 4.934 4.550 -0.000 0.000 0.322 116 Y C 1.587 177.653 175.900 0.277 0.000 1.275 116 Y CA -1.141 57.005 58.100 0.077 0.000 1.307 116 Y CB -0.011 38.445 38.460 -0.008 0.000 1.282 116 Y HN 0.528 nan 8.280 nan 0.000 0.509 117 Y N 0.071 120.518 120.300 0.246 0.000 2.760 117 Y HA -0.452 4.098 4.550 -0.000 0.000 0.484 117 Y C 2.016 177.980 175.900 0.108 0.000 1.172 117 Y CA 3.267 61.492 58.100 0.209 0.000 2.808 117 Y CB -1.926 36.749 38.460 0.358 0.000 0.948 117 Y HN 0.765 nan 8.280 nan 0.000 0.551 118 S N 0.985 116.675 115.700 -0.018 0.000 2.481 118 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 118 S C 0.799 175.289 174.600 -0.184 0.000 0.996 118 S CA 0.921 58.987 58.200 -0.223 0.000 0.942 118 S CB -0.339 62.781 63.200 -0.133 0.000 0.768 118 S HN 0.553 nan 8.310 nan 0.000 0.520 119 K N 1.206 121.540 120.400 -0.110 0.000 3.653 119 K HA -0.097 4.223 4.320 -0.000 0.000 0.275 119 K C -2.759 173.792 176.600 -0.082 0.000 0.962 119 K CA 0.315 56.552 56.287 -0.082 0.000 0.773 119 K CB -1.710 30.742 32.500 -0.081 0.000 1.463 119 K HN 0.437 nan 8.250 nan 0.000 0.450 120 P HA 0.107 nan 4.420 nan 0.000 0.269 120 P C -2.145 175.126 177.300 -0.048 0.000 1.209 120 P CA -1.055 61.995 63.100 -0.082 0.000 0.776 120 P CB 0.158 31.787 31.700 -0.118 0.000 0.876 121 P HA 0.041 nan 4.420 nan 0.000 0.273 121 P C 0.763 178.066 177.300 0.005 0.000 1.250 121 P CA -0.082 63.011 63.100 -0.011 0.000 0.793 121 P CB 0.628 32.322 31.700 -0.009 0.000 1.011 122 Q N 0.927 120.741 119.800 0.024 0.000 2.135 122 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 122 Q C 2.067 178.099 176.000 0.053 0.000 0.981 122 Q CA 1.809 57.641 55.803 0.048 0.000 0.856 122 Q CB -0.543 28.227 28.738 0.053 0.000 0.902 122 Q HN 0.613 nan 8.270 nan 0.000 0.425 123 R N -0.235 120.286 120.500 0.036 0.000 2.148 123 R HA -0.038 4.302 4.340 -0.000 0.000 0.227 123 R C 2.070 178.391 176.300 0.034 0.000 1.103 123 R CA 1.464 57.586 56.100 0.038 0.000 0.983 123 R CB -0.619 29.697 30.300 0.027 0.000 0.874 123 R HN 0.177 nan 8.270 nan 0.000 0.451 124 G N 1.865 110.673 108.800 0.014 0.000 2.396 124 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.214 124 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.214 124 G C 1.589 176.486 174.900 -0.005 0.000 1.166 124 G CA 0.349 45.446 45.100 -0.004 0.000 0.793 124 G HN 0.152 nan 8.290 nan 0.000 0.533 125 L N 0.010 121.232 121.223 -0.002 0.000 2.042 125 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 125 L C 2.970 179.939 176.870 0.165 0.000 1.076 125 L CA 1.823 56.674 54.840 0.017 0.000 0.749 125 L CB -0.499 41.638 42.059 0.130 0.000 0.893 125 L HN 0.327 nan 8.230 nan 0.000 0.432 126 Q N -0.149 119.754 119.800 0.172 0.000 2.050 126 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 126 Q C 2.307 178.395 176.000 0.148 0.000 0.980 126 Q CA 1.874 57.793 55.803 0.193 0.000 0.840 126 Q CB -0.093 28.721 28.738 0.127 0.000 0.898 126 Q HN 0.501 nan 8.270 nan 0.000 0.424 127 A N -0.182 122.692 122.820 0.091 0.000 1.902 127 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 127 A C 1.774 179.384 177.584 0.042 0.000 1.181 127 A CA 1.858 53.931 52.037 0.061 0.000 0.623 127 A CB -1.043 17.980 19.000 0.039 0.000 0.818 127 A HN 0.702 nan 8.150 nan 0.000 0.443 128 H N -1.279 117.738 119.070 -0.089 0.000 2.251 128 H HA -0.190 4.366 4.556 -0.000 0.000 0.294 128 H C 1.670 176.893 175.328 -0.174 0.000 1.078 128 H CA 2.558 58.489 56.048 -0.195 0.000 1.246 128 H CB -0.468 29.075 29.762 -0.364 0.000 1.358 128 H HN 0.386 nan 8.280 nan 0.000 0.488 129 F N 0.575 120.518 119.950 -0.012 0.000 2.126 129 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 129 F C 2.821 178.515 175.800 -0.177 0.000 1.096 129 F CA 1.755 59.693 58.000 -0.104 0.000 1.255 129 F CB -1.062 37.940 39.000 0.003 0.000 0.997 129 F HN 0.246 nan 8.300 nan 0.000 0.479 130 T N -0.060 114.540 114.554 0.076 0.000 2.684 130 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 130 T C 2.329 177.004 174.700 -0.043 0.000 1.036 130 T CA 1.433 63.539 62.100 0.010 0.000 1.148 130 T CB -0.855 68.071 68.868 0.096 0.000 0.863 130 T HN 0.296 nan 8.240 nan 0.000 0.436 131 A N 1.010 123.795 122.820 -0.059 0.000 1.892 131 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 131 A C 2.614 180.129 177.584 -0.115 0.000 1.188 131 A CA 1.754 53.745 52.037 -0.077 0.000 0.631 131 A CB -1.092 17.848 19.000 -0.100 0.000 0.822 131 A HN 0.373 nan 8.150 nan 0.000 0.447 132 V N -0.459 119.339 119.914 -0.195 0.000 2.379 132 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 132 V C 3.011 179.024 176.094 -0.135 0.000 1.044 132 V CA 1.673 63.865 62.300 -0.180 0.000 1.036 132 V CB -1.172 30.500 31.823 -0.252 0.000 0.664 132 V HN 0.611 nan 8.190 nan 0.000 0.453 133 A N -0.282 122.419 122.820 -0.199 0.000 2.024 133 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 133 A C 1.903 179.389 177.584 -0.164 0.000 1.164 133 A CA 2.007 53.843 52.037 -0.335 0.000 0.643 133 A CB -0.469 18.006 19.000 -0.875 0.000 0.806 133 A HN 0.533 nan 8.150 nan 0.000 0.451 134 D N -0.590 119.786 120.400 -0.039 0.000 2.289 134 D HA 0.168 4.808 4.640 -0.000 0.000 0.207 134 D C 2.020 178.346 176.300 0.043 0.000 0.966 134 D CA 1.001 55.065 54.000 0.107 0.000 0.868 134 D CB -0.085 40.785 40.800 0.116 0.000 0.943 134 D HN 0.418 nan 8.370 nan 0.000 0.514 135 A N 0.196 123.014 122.820 -0.003 0.000 2.066 135 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 135 A C 1.369 178.953 177.584 0.000 0.000 1.157 135 A CA 1.336 53.369 52.037 -0.007 0.000 0.670 135 A CB -0.123 18.860 19.000 -0.027 0.000 0.804 135 A HN 0.329 nan 8.150 nan 0.000 0.453 136 T N -5.130 109.425 114.554 0.002 0.000 2.812 136 T HA 0.491 4.841 4.350 -0.000 0.000 0.294 136 T C -0.259 174.453 174.700 0.020 0.000 1.159 136 T CA -0.522 61.582 62.100 0.008 0.000 1.008 136 T CB 1.283 70.151 68.868 -0.001 0.000 1.289 136 T HN -0.036 nan 8.240 nan 0.000 0.514 137 E N 0.389 120.601 120.200 0.021 0.000 2.463 137 E HA 0.276 4.626 4.350 -0.000 0.000 0.193 137 E C 0.261 176.875 176.600 0.023 0.000 1.041 137 E CA -0.115 56.300 56.400 0.026 0.000 0.879 137 E CB 0.092 29.808 29.700 0.027 0.000 0.997 137 E HN 0.532 nan 8.360 nan 0.000 0.478 138 L N 3.258 124.492 121.223 0.018 0.000 2.397 138 L HA 0.177 4.517 4.340 -0.000 0.000 0.271 138 L C -1.968 174.903 176.870 0.002 0.000 1.148 138 L CA -1.743 53.113 54.840 0.025 0.000 0.825 138 L CB 0.053 42.125 42.059 0.021 0.000 1.117 138 L HN -0.203 nan 8.230 nan 0.000 0.456 139 P HA 0.092 nan 4.420 nan 0.000 0.271 139 P C -0.902 176.388 177.300 -0.017 0.000 1.216 139 P CA -0.151 62.926 63.100 -0.038 0.000 0.776 139 P CB 0.973 32.705 31.700 0.053 0.000 0.881 140 M N 3.413 122.981 119.600 -0.053 0.000 2.395 140 M HA 0.441 4.921 4.480 -0.000 0.000 0.307 140 M C -1.849 174.414 176.300 -0.061 0.000 1.091 140 M CA -0.894 54.376 55.300 -0.051 0.000 0.919 140 M CB 1.508 34.066 32.600 -0.069 0.000 1.662 140 M HN 0.140 nan 8.290 nan 0.000 0.440 141 L N 5.525 126.711 121.223 -0.060 0.000 2.322 141 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 141 L C -0.877 175.941 176.870 -0.088 0.000 1.014 141 L CA -0.917 53.871 54.840 -0.086 0.000 0.815 141 L CB 1.829 43.821 42.059 -0.112 0.000 1.247 141 L HN 0.728 nan 8.230 nan 0.000 0.421 142 L N 3.021 124.139 121.223 -0.175 0.000 2.397 142 L HA 0.195 4.535 4.340 -0.000 0.000 0.271 142 L C -0.747 176.101 176.870 -0.036 0.000 1.148 142 L CA -0.222 54.476 54.840 -0.236 0.000 0.825 142 L CB 0.193 41.940 42.059 -0.520 0.000 1.117 142 L HN 0.436 nan 8.230 nan 0.000 0.456 143 Y N 2.774 123.032 120.300 -0.071 0.000 2.555 143 Y HA 0.298 4.848 4.550 -0.000 0.000 0.326 143 Y C -0.788 175.123 175.900 0.018 0.000 0.984 143 Y CA -2.013 56.069 58.100 -0.031 0.000 1.298 143 Y CB 0.833 39.304 38.460 0.019 0.000 1.094 143 Y HN 0.510 nan 8.280 nan 0.000 0.500 144 D N 6.414 126.906 120.400 0.154 0.000 2.380 144 D HA 0.247 4.887 4.640 -0.000 0.000 0.230 144 D C -0.708 175.611 176.300 0.032 0.000 1.154 144 D CA 0.199 54.226 54.000 0.046 0.000 0.859 144 D CB 0.248 41.065 40.800 0.028 0.000 1.045 144 D HN 0.673 nan 8.370 nan 0.000 0.495 145 I N 5.931 126.459 120.570 -0.070 0.000 2.901 145 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 145 I C -1.986 174.112 176.117 -0.032 0.000 1.553 145 I CA -1.763 59.492 61.300 -0.076 0.000 0.829 145 I CB 1.591 39.420 38.000 -0.284 0.000 1.840 145 I HN 0.162 nan 8.210 nan 0.000 0.606 146 P HA -0.076 nan 4.420 nan 0.000 0.219 146 P C 1.537 178.857 177.300 0.032 0.000 1.146 146 P CA 1.381 64.501 63.100 0.034 0.000 0.808 146 P CB 0.071 31.801 31.700 0.051 0.000 0.779 147 G N -0.100 108.720 108.800 0.033 0.000 2.470 147 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 147 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 147 G C 1.779 176.692 174.900 0.021 0.000 1.121 147 G CA 0.364 45.483 45.100 0.032 0.000 0.766 147 G HN 0.289 nan 8.290 nan 0.000 0.553 148 R N -0.548 119.954 120.500 0.003 0.000 2.164 148 R HA 0.164 4.504 4.340 -0.000 0.000 0.198 148 R C 2.550 178.867 176.300 0.028 0.000 1.028 148 R CA 0.655 56.748 56.100 -0.011 0.000 1.083 148 R CB -0.017 30.244 30.300 -0.064 0.000 1.026 148 R HN 0.214 nan 8.270 nan 0.000 0.514 149 S N 0.309 116.034 115.700 0.041 0.000 2.496 149 S HA 0.117 4.587 4.470 -0.000 0.000 0.224 149 S C 1.013 175.677 174.600 0.107 0.000 0.996 149 S CA 0.634 58.904 58.200 0.117 0.000 0.927 149 S CB 0.727 63.976 63.200 0.082 0.000 0.774 149 S HN 0.495 nan 8.310 nan 0.000 0.524 150 A N -0.013 122.849 122.820 0.070 0.000 3.021 150 A HA -0.140 4.180 4.320 -0.000 0.000 0.257 150 A C 0.333 177.939 177.584 0.037 0.000 1.277 150 A CA 0.827 52.897 52.037 0.055 0.000 1.012 150 A CB -1.891 17.148 19.000 0.065 0.000 1.147 150 A HN 1.023 nan 8.150 nan 0.000 0.861 151 V N 0.374 120.311 119.914 0.038 0.000 2.789 151 V HA 0.660 4.780 4.120 -0.000 0.000 0.300 151 V C -2.753 173.370 176.094 0.047 0.000 1.184 151 V CA -1.155 61.165 62.300 0.034 0.000 0.930 151 V CB 2.472 34.307 31.823 0.019 0.000 1.041 151 V HN 0.331 nan 8.190 nan 0.000 0.430 152 P HA 0.426 nan 4.420 nan 0.000 0.276 152 P C -0.529 176.821 177.300 0.084 0.000 1.261 152 P CA -0.328 62.813 63.100 0.068 0.000 0.800 152 P CB 0.955 32.697 31.700 0.069 0.000 1.066 153 I N 0.902 121.527 120.570 0.092 0.000 2.291 153 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 153 I C 0.960 177.126 176.117 0.082 0.000 1.050 153 I CA -0.719 60.641 61.300 0.099 0.000 1.245 153 I CB 0.081 38.119 38.000 0.064 0.000 1.405 153 I HN 0.136 nan 8.210 nan 0.000 0.478 154 E N 8.227 128.475 120.200 0.080 0.000 2.437 154 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 154 E C -1.358 175.288 176.600 0.076 0.000 1.030 154 E CA -1.597 54.847 56.400 0.074 0.000 0.934 154 E CB 0.363 30.101 29.700 0.064 0.000 0.943 154 E HN 0.361 nan 8.360 nan 0.000 0.444 155 P HA -0.202 nan 4.420 nan 0.000 0.217 155 P C 0.585 177.928 177.300 0.071 0.000 1.151 155 P CA 1.320 64.472 63.100 0.087 0.000 0.849 155 P CB 0.362 32.112 31.700 0.083 0.000 0.787 156 D N -1.119 119.317 120.400 0.061 0.000 2.144 156 D HA -0.088 4.551 4.640 -0.000 0.000 0.200 156 D C 1.953 178.286 176.300 0.055 0.000 0.978 156 D CA 1.345 55.377 54.000 0.053 0.000 0.833 156 D CB -0.861 39.967 40.800 0.047 0.000 0.961 156 D HN 0.162 nan 8.370 nan 0.000 0.470 157 T N 0.865 115.456 114.554 0.061 0.000 2.737 157 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 157 T C 2.247 176.976 174.700 0.048 0.000 1.038 157 T CA 0.510 62.650 62.100 0.067 0.000 1.144 157 T CB -0.222 68.699 68.868 0.088 0.000 0.866 157 T HN 0.133 nan 8.240 nan 0.000 0.434 158 I N 0.859 121.452 120.570 0.039 0.000 2.151 158 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 158 I C 2.831 178.969 176.117 0.035 0.000 1.080 158 I CA 1.540 62.850 61.300 0.016 0.000 1.339 158 I CB -0.304 37.728 38.000 0.054 0.000 1.039 158 I HN 0.148 nan 8.210 nan 0.000 0.409 159 R N 0.419 120.951 120.500 0.053 0.000 2.081 159 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 159 R C 2.417 178.743 176.300 0.044 0.000 1.131 159 R CA 1.511 57.641 56.100 0.051 0.000 0.960 159 R CB -0.487 29.843 30.300 0.050 0.000 0.856 159 R HN 0.405 nan 8.270 nan 0.000 0.436 160 A N 0.960 123.808 122.820 0.046 0.000 1.898 160 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 160 A C 2.116 179.733 177.584 0.055 0.000 1.181 160 A CA 1.084 53.151 52.037 0.049 0.000 0.620 160 A CB -0.433 18.600 19.000 0.054 0.000 0.819 160 A HN 0.183 nan 8.150 nan 0.000 0.442 161 L N -0.698 120.555 121.223 0.049 0.000 2.201 161 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 161 L C 2.882 179.780 176.870 0.047 0.000 1.105 161 L CA 0.706 55.574 54.840 0.048 0.000 0.775 161 L CB -0.392 41.660 42.059 -0.012 0.000 0.913 161 L HN 0.417 nan 8.230 nan 0.000 0.440 162 A N -0.668 122.172 122.820 0.034 0.000 2.125 162 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 162 A C 2.460 180.067 177.584 0.039 0.000 1.156 162 A CA 1.726 53.784 52.037 0.034 0.000 0.671 162 A CB -0.423 18.601 19.000 0.040 0.000 0.794 162 A HN 0.393 nan 8.150 nan 0.000 0.459 163 S N -0.648 115.079 115.700 0.046 0.000 2.382 163 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 163 S C 1.083 175.697 174.600 0.025 0.000 1.027 163 S CA 0.244 58.461 58.200 0.029 0.000 0.991 163 S CB -0.433 62.781 63.200 0.024 0.000 0.823 163 S HN 0.743 nan 8.310 nan 0.000 0.469 164 H N 3.665 122.724 119.070 -0.019 0.000 3.004 164 H HA 0.030 4.586 4.556 -0.000 0.000 0.316 164 H C -1.578 173.718 175.328 -0.053 0.000 1.014 164 H CA -1.174 54.857 56.048 -0.028 0.000 1.454 164 H CB 1.031 30.779 29.762 -0.023 0.000 1.472 164 H HN 0.097 nan 8.280 nan 0.000 0.571 165 P HA -0.141 nan 4.420 nan 0.000 0.218 165 P C 0.718 178.024 177.300 0.010 0.000 1.148 165 P CA 0.996 64.063 63.100 -0.054 0.000 0.822 165 P CB 0.579 32.211 31.700 -0.113 0.000 0.784 166 N N -0.149 118.710 118.700 0.265 0.000 2.446 166 N HA 0.042 4.782 4.740 -0.000 0.000 0.179 166 N C 0.900 176.380 175.510 -0.049 0.000 1.054 166 N CA 0.378 53.473 53.050 0.074 0.000 0.905 166 N CB -0.156 38.394 38.487 0.106 0.000 0.973 166 N HN 0.291 nan 8.380 nan 0.000 0.448 167 I N 1.935 122.497 120.570 -0.013 0.000 2.322 167 I HA 0.028 4.198 4.170 -0.000 0.000 0.292 167 I C 1.288 177.360 176.117 -0.076 0.000 1.060 167 I CA -0.327 60.925 61.300 -0.081 0.000 1.309 167 I CB 1.085 39.030 38.000 -0.092 0.000 1.415 167 I HN -0.148 nan 8.210 nan 0.000 0.492 168 V N 2.623 122.487 119.914 -0.085 0.000 3.645 168 V HA 0.654 4.774 4.120 -0.000 0.000 0.275 168 V C 0.661 176.775 176.094 0.034 0.000 1.356 168 V CA 0.535 62.800 62.300 -0.058 0.000 1.051 168 V CB 0.104 31.854 31.823 -0.122 0.000 0.828 168 V HN 0.807 nan 8.190 nan 0.000 0.441 169 G N -0.747 108.053 108.800 -0.001 0.000 2.428 169 G HA2 0.568 4.528 3.960 -0.000 0.000 0.304 169 G HA3 0.568 4.528 3.960 -0.000 0.000 0.304 169 G C -1.690 173.121 174.900 -0.147 0.000 1.303 169 G CA 0.187 45.281 45.100 -0.010 0.000 0.825 169 G HN 0.376 nan 8.290 nan 0.000 0.484 173 A N 4.148 127.080 122.820 0.187 0.000 2.911 173 A HA 0.265 4.585 4.320 -0.000 0.000 0.304 173 A C 0.943 178.652 177.584 0.208 0.000 1.144 173 A CA -0.377 51.798 52.037 0.231 0.000 0.988 173 A CB 0.150 19.318 19.000 0.280 0.000 1.141 173 A HN 0.316 nan 8.150 nan 0.000 0.552 174 K N -0.431 120.121 120.400 0.254 0.000 2.402 174 K HA 0.444 4.764 4.320 -0.000 0.000 0.203 174 K C 0.838 177.582 176.600 0.239 0.000 1.077 174 K CA 0.808 57.226 56.287 0.218 0.000 1.051 174 K CB 0.235 32.857 32.500 0.204 0.000 0.907 174 K HN 0.954 nan 8.250 nan 0.000 0.554 175 A N 2.207 125.225 122.820 0.331 0.000 2.861 175 A HA -0.161 4.159 4.320 -0.000 0.000 0.261 175 A C -0.335 177.291 177.584 0.070 0.000 1.351 175 A CA 1.469 53.609 52.037 0.172 0.000 0.904 175 A CB -2.255 16.792 19.000 0.079 0.000 1.076 175 A HN 0.669 nan 8.150 nan 0.000 0.729 176 D N -0.007 120.523 120.400 0.217 0.000 2.619 176 D HA 0.384 5.024 4.640 -0.000 0.000 0.224 176 D C 0.997 177.293 176.300 -0.006 0.000 1.133 176 D CA -0.222 53.859 54.000 0.135 0.000 1.017 176 D CB -0.147 40.789 40.800 0.225 0.000 1.077 176 D HN 0.498 nan 8.370 nan 0.000 0.503 177 L N 0.570 121.578 121.223 -0.358 0.000 1.989 177 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 177 L C 2.025 178.618 176.870 -0.461 0.000 1.071 177 L CA 1.578 55.948 54.840 -0.783 0.000 0.749 177 L CB -0.501 41.021 42.059 -0.895 0.000 0.890 177 L HN 0.350 nan 8.230 nan 0.000 0.431 178 H N -1.244 117.743 119.070 -0.138 0.000 2.395 178 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 178 H C 2.489 177.803 175.328 -0.023 0.000 1.070 178 H CA 1.381 57.386 56.048 -0.070 0.000 1.356 178 H CB -0.099 29.631 29.762 -0.053 0.000 1.401 178 H HN 0.375 nan 8.280 nan 0.000 0.524 179 S N -0.241 115.531 115.700 0.120 0.000 2.406 179 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 179 S C 2.441 177.081 174.600 0.067 0.000 1.020 179 S CA 0.626 58.884 58.200 0.097 0.000 0.965 179 S CB -0.660 62.606 63.200 0.109 0.000 0.798 179 S HN 0.514 nan 8.310 nan 0.000 0.488 180 G N 1.846 110.709 108.800 0.106 0.000 2.418 180 G HA2 0.049 4.009 3.960 -0.000 0.000 0.217 180 G HA3 0.049 4.009 3.960 -0.000 0.000 0.217 180 G C 1.664 176.397 174.900 -0.278 0.000 1.158 180 G CA 0.760 45.794 45.100 -0.109 0.000 0.771 180 G HN 0.717 nan 8.290 nan 0.000 0.545 181 A N 0.267 123.051 122.820 -0.060 0.000 1.917 181 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 181 A C 2.324 179.873 177.584 -0.058 0.000 1.182 181 A CA 2.431 54.435 52.037 -0.054 0.000 0.633 181 A CB -0.486 18.502 19.000 -0.019 0.000 0.819 181 A HN 0.423 nan 8.150 nan 0.000 0.448 182 Q N -0.214 119.570 119.800 -0.027 0.000 2.046 182 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 182 Q C 1.790 177.776 176.000 -0.023 0.000 0.975 182 Q CA 1.735 57.533 55.803 -0.008 0.000 0.836 182 Q CB -0.437 28.313 28.738 0.020 0.000 0.896 182 Q HN 0.669 nan 8.270 nan 0.000 0.428 183 I N -0.323 120.222 120.570 -0.042 0.000 2.208 183 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 183 I C 2.314 178.412 176.117 -0.031 0.000 1.097 183 I CA 1.259 62.551 61.300 -0.013 0.000 1.363 183 I CB -0.237 37.792 38.000 0.048 0.000 1.051 183 I HN 0.313 nan 8.210 nan 0.000 0.413 184 M N -0.111 119.401 119.600 -0.146 0.000 2.108 184 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 184 M C 2.522 178.807 176.300 -0.024 0.000 1.066 184 M CA 2.097 57.345 55.300 -0.087 0.000 1.107 184 M CB -0.496 32.003 32.600 -0.167 0.000 1.356 184 M HN 0.358 nan 8.290 nan 0.000 0.406 185 A N 0.223 123.026 122.820 -0.029 0.000 1.902 185 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 185 A C 1.693 179.282 177.584 0.008 0.000 1.181 185 A CA 1.987 54.022 52.037 -0.004 0.000 0.623 185 A CB -0.646 18.353 19.000 -0.002 0.000 0.818 185 A HN 0.407 nan 8.150 nan 0.000 0.443 186 D N -1.085 119.321 120.400 0.009 0.000 2.234 186 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 186 D C 1.963 178.279 176.300 0.026 0.000 0.962 186 D CA 1.935 55.946 54.000 0.019 0.000 0.855 186 D CB -0.122 40.691 40.800 0.021 0.000 0.951 186 D HN 0.648 nan 8.370 nan 0.000 0.500 187 T N -4.741 109.832 114.554 0.033 0.000 2.955 187 T HA 0.350 4.700 4.350 -0.000 0.000 0.251 187 T C 1.712 176.440 174.700 0.046 0.000 1.002 187 T CA 0.659 62.785 62.100 0.042 0.000 0.970 187 T CB 0.908 69.811 68.868 0.058 0.000 1.091 187 T HN 0.119 nan 8.240 nan 0.000 0.495 188 G N 1.891 110.719 108.800 0.046 0.000 2.168 188 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.263 188 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.263 188 G C 0.050 174.996 174.900 0.077 0.000 0.977 188 G CA 0.329 45.461 45.100 0.053 0.000 0.659 188 G HN 0.668 nan 8.290 nan 0.000 0.533 189 L N 0.588 121.869 121.223 0.098 0.000 2.506 189 L HA 0.412 4.752 4.340 -0.000 0.000 0.281 189 L C 1.238 178.211 176.870 0.172 0.000 1.228 189 L CA 0.290 55.209 54.840 0.132 0.000 0.850 189 L CB 0.649 42.813 42.059 0.175 0.000 1.110 189 L HN 0.387 nan 8.230 nan 0.000 0.496 190 A N 4.156 127.059 122.820 0.137 0.000 2.328 190 A HA 0.434 4.754 4.320 -0.000 0.000 0.284 190 A C -1.032 176.609 177.584 0.095 0.000 1.160 190 A CA -0.238 51.845 52.037 0.075 0.000 0.818 190 A CB 0.113 19.130 19.000 0.027 0.000 1.087 190 A HN 0.594 nan 8.150 nan 0.000 0.504 191 Y N 0.876 121.032 120.300 -0.241 0.000 2.342 191 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 191 Y C -0.694 174.928 175.900 -0.462 0.000 1.067 191 Y CA -0.095 57.818 58.100 -0.311 0.000 1.128 191 Y CB 1.666 39.897 38.460 -0.382 0.000 1.200 191 Y HN 0.652 nan 8.280 nan 0.000 0.464 192 Y N 0.948 121.083 120.300 -0.274 0.000 2.409 192 Y HA 0.222 4.772 4.550 -0.000 0.000 0.343 192 Y C 0.136 175.820 175.900 -0.361 0.000 0.973 192 Y CA -0.932 57.032 58.100 -0.227 0.000 1.064 192 Y CB 2.083 40.433 38.460 -0.183 0.000 1.207 192 Y HN 0.444 nan 8.280 nan 0.000 0.452 193 S N 1.712 117.365 115.700 -0.078 0.000 2.481 193 S HA 0.160 4.630 4.470 -0.000 0.000 0.282 193 S C 1.068 175.660 174.600 -0.014 0.000 1.243 193 S CA 0.198 58.315 58.200 -0.139 0.000 1.078 193 S CB -0.083 63.243 63.200 0.209 0.000 0.916 193 S HN 0.994 nan 8.310 nan 0.000 0.495 194 G N 3.419 112.195 108.800 -0.040 0.000 3.141 194 G HA2 0.191 4.151 3.960 -0.000 0.000 0.218 194 G HA3 0.191 4.151 3.960 -0.000 0.000 0.218 194 G C -0.237 174.718 174.900 0.091 0.000 1.170 194 G CA -0.268 44.842 45.100 0.017 0.000 0.769 194 G HN 0.693 nan 8.290 nan 0.000 0.546 195 D N 0.183 120.658 120.400 0.126 0.000 2.549 195 D HA 0.156 4.796 4.640 -0.000 0.000 0.251 195 D C -0.133 176.195 176.300 0.047 0.000 1.153 195 D CA -0.493 53.573 54.000 0.110 0.000 0.861 195 D CB 1.971 42.868 40.800 0.162 0.000 1.207 195 D HN -0.129 nan 8.370 nan 0.000 0.543 196 D N 1.649 122.040 120.400 -0.015 0.000 2.218 196 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 196 D C 1.802 178.041 176.300 -0.103 0.000 0.976 196 D CA 0.636 54.574 54.000 -0.104 0.000 0.853 196 D CB 0.399 41.146 40.800 -0.089 0.000 0.939 196 D HN 0.468 nan 8.370 nan 0.000 0.481 197 A N 0.538 123.334 122.820 -0.039 0.000 2.019 197 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 197 A C 2.062 179.618 177.584 -0.048 0.000 1.164 197 A CA 0.771 52.784 52.037 -0.039 0.000 0.644 197 A CB -0.347 18.645 19.000 -0.014 0.000 0.805 197 A HN 0.234 nan 8.150 nan 0.000 0.449 198 L N -0.423 120.793 121.223 -0.011 0.000 2.700 198 L HA 0.104 4.444 4.340 -0.000 0.000 0.234 198 L C 1.286 178.188 176.870 0.053 0.000 1.156 198 L CA -0.357 54.474 54.840 -0.014 0.000 0.946 198 L CB -0.379 41.670 42.059 -0.016 0.000 1.216 198 L HN 0.208 nan 8.230 nan 0.000 0.493 199 N N 1.240 119.886 118.700 -0.090 0.000 2.036 199 N HA -0.226 4.514 4.740 -0.000 0.000 0.195 199 N C 1.734 177.233 175.510 -0.018 0.000 1.037 199 N CA 1.530 54.404 53.050 -0.293 0.000 0.855 199 N CB -0.141 37.711 38.487 -1.057 0.000 1.033 199 N HN 0.243 nan 8.380 nan 0.000 0.423 200 L N 1.188 122.374 121.223 -0.062 0.000 2.131 200 L HA 0.114 4.454 4.340 -0.000 0.000 0.206 200 L C -1.112 175.728 176.870 -0.050 0.000 1.087 200 L CA 1.368 56.197 54.840 -0.017 0.000 0.767 200 L CB -1.369 40.697 42.059 0.011 0.000 0.917 200 L HN 0.028 nan 8.230 nan 0.000 0.441 201 P HA -0.161 nan 4.420 nan 0.000 0.216 201 P C 1.169 178.356 177.300 -0.188 0.000 1.153 201 P CA 1.737 64.733 63.100 -0.174 0.000 0.848 201 P CB -0.217 31.316 31.700 -0.278 0.000 0.787 202 W N -0.581 120.682 121.300 -0.061 0.000 2.338 202 W HA -0.135 4.525 4.660 -0.000 0.000 0.304 202 W C 2.210 178.666 176.519 -0.106 0.000 1.212 202 W CA 0.445 57.765 57.345 -0.041 0.000 1.264 202 W CB -0.856 28.628 29.460 0.040 0.000 1.142 202 W HN -0.119 nan 8.180 nan 0.000 0.512 203 L N -0.094 121.147 121.223 0.029 0.000 2.042 203 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 203 L C 2.522 179.189 176.870 -0.339 0.000 1.076 203 L CA 1.408 56.012 54.840 -0.392 0.000 0.749 203 L CB -0.816 40.654 42.059 -0.981 0.000 0.893 203 L HN -0.017 nan 8.230 nan 0.000 0.432 204 R N -0.597 119.811 120.500 -0.154 0.000 2.159 204 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 204 R C 1.985 178.330 176.300 0.074 0.000 1.131 204 R CA 1.105 57.271 56.100 0.109 0.000 0.982 204 R CB -0.183 30.158 30.300 0.068 0.000 0.868 204 R HN 0.358 nan 8.270 nan 0.000 0.453 205 M N -1.525 118.091 119.600 0.026 0.000 2.541 205 M HA 0.162 4.642 4.480 -0.000 0.000 0.252 205 M C 1.077 177.424 176.300 0.079 0.000 1.125 205 M CA 0.835 56.155 55.300 0.033 0.000 1.091 205 M CB 0.743 33.339 32.600 -0.006 0.000 1.420 205 M HN 0.426 nan 8.290 nan 0.000 0.486 206 G N 0.342 109.196 108.800 0.089 0.000 2.173 206 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.142 206 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.142 206 G C 0.222 175.134 174.900 0.021 0.000 1.019 206 G CA -0.110 45.025 45.100 0.057 0.000 0.699 206 G HN 0.682 nan 8.290 nan 0.000 0.495 207 A N 0.052 122.902 122.820 0.051 0.000 2.483 207 A HA 0.628 4.948 4.320 -0.000 0.000 0.238 207 A C 1.547 179.024 177.584 -0.177 0.000 1.070 207 A CA 1.490 53.507 52.037 -0.032 0.000 0.770 207 A CB 0.340 19.381 19.000 0.067 0.000 1.008 207 A HN 0.610 nan 8.150 nan 0.000 0.497 208 T N 0.792 115.126 114.554 -0.365 0.000 2.985 208 T HA 0.381 4.731 4.350 -0.000 0.000 0.266 208 T C 0.999 175.427 174.700 -0.454 0.000 1.076 208 T CA 1.504 63.337 62.100 -0.445 0.000 1.135 208 T CB -0.167 68.296 68.868 -0.676 0.000 0.890 208 T HN 1.479 nan 8.240 nan 0.000 0.480 209 G N 0.078 108.586 108.800 -0.486 0.000 2.360 209 G HA2 0.429 4.389 3.960 -0.000 0.000 0.276 209 G HA3 0.429 4.389 3.960 -0.000 0.000 0.276 209 G C -2.111 172.752 174.900 -0.061 0.000 1.256 209 G CA -0.986 43.854 45.100 -0.433 0.000 0.890 209 G HN 0.055 nan 8.290 nan 0.000 0.486 210 F N 0.024 120.058 119.950 0.140 0.000 2.508 210 F HA 0.716 5.243 4.527 -0.000 0.000 0.325 210 F C 0.348 176.181 175.800 0.054 0.000 1.090 210 F CA -1.681 56.371 58.000 0.088 0.000 0.945 210 F CB 1.920 40.935 39.000 0.026 0.000 1.156 210 F HN 0.236 nan 8.300 nan 0.000 0.463 211 I N 2.162 122.832 120.570 0.166 0.000 2.361 211 I HA 0.201 4.371 4.170 -0.000 0.000 0.282 211 I C 0.125 176.236 176.117 -0.010 0.000 1.075 211 I CA -0.168 61.112 61.300 -0.034 0.000 1.205 211 I CB 0.707 38.580 38.000 -0.212 0.000 1.406 211 I HN 0.536 nan 8.210 nan 0.000 0.481 212 S N 3.704 119.416 115.700 0.021 0.000 2.585 212 S HA 0.442 4.912 4.470 -0.000 0.000 0.277 212 S C 0.900 175.483 174.600 -0.029 0.000 1.241 212 S CA -0.601 57.604 58.200 0.008 0.000 1.041 212 S CB 1.684 64.913 63.200 0.048 0.000 0.987 212 S HN 0.335 nan 8.310 nan 0.000 0.512 213 V N 5.027 124.948 119.914 0.012 0.000 2.672 213 V HA 0.034 4.154 4.120 -0.000 0.000 0.242 213 V C 1.954 178.134 176.094 0.144 0.000 1.059 213 V CA 1.242 63.600 62.300 0.096 0.000 1.081 213 V CB -0.616 31.264 31.823 0.096 0.000 0.752 213 V HN 0.936 nan 8.190 nan 0.000 0.472 214 I N -0.078 120.531 120.570 0.064 0.000 2.830 214 I HA 0.090 4.260 4.170 -0.000 0.000 0.263 214 I C 2.276 178.428 176.117 0.058 0.000 1.230 214 I CA 1.301 62.641 61.300 0.066 0.000 1.480 214 I CB -0.579 37.435 38.000 0.024 0.000 1.095 214 I HN 0.097 nan 8.210 nan 0.000 0.455 215 A N 1.291 124.120 122.820 0.015 0.000 2.032 215 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 215 A C 1.949 179.520 177.584 -0.021 0.000 1.165 215 A CA 2.037 54.066 52.037 -0.014 0.000 0.645 215 A CB -1.361 17.612 19.000 -0.045 0.000 0.807 215 A HN 0.657 nan 8.150 nan 0.000 0.453 216 H N -0.507 118.577 119.070 0.024 0.000 2.390 216 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 216 H C 1.668 177.034 175.328 0.064 0.000 1.106 216 H CA 2.090 58.162 56.048 0.039 0.000 1.297 216 H CB -0.077 29.700 29.762 0.024 0.000 1.375 216 H HN 0.474 nan 8.280 nan 0.000 0.509 217 L N -1.910 119.416 121.223 0.172 0.000 2.515 217 L HA 0.321 4.661 4.340 -0.000 0.000 0.223 217 L C 1.287 178.210 176.870 0.087 0.000 1.079 217 L CA 0.453 55.367 54.840 0.123 0.000 0.857 217 L CB 0.553 42.665 42.059 0.088 0.000 1.050 217 L HN 0.131 nan 8.230 nan 0.000 0.476 218 A N -0.390 122.467 122.820 0.062 0.000 2.663 218 A HA 0.646 4.966 4.320 -0.000 0.000 0.273 218 A C 1.532 179.134 177.584 0.030 0.000 0.932 218 A CA 0.381 52.443 52.037 0.042 0.000 1.055 218 A CB 0.034 19.055 19.000 0.036 0.000 1.206 218 A HN 0.123 nan 8.150 nan 0.000 0.485 219 A N 0.091 122.916 122.820 0.008 0.000 1.908 219 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 219 A C 2.225 179.811 177.584 0.002 0.000 1.181 219 A CA 2.311 54.342 52.037 -0.009 0.000 0.627 219 A CB -0.944 18.017 19.000 -0.066 0.000 0.818 219 A HN 1.044 nan 8.150 nan 0.000 0.445 220 G N -1.123 107.672 108.800 -0.008 0.000 2.422 220 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 220 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 220 G C 1.620 176.534 174.900 0.024 0.000 1.146 220 G CA 0.999 46.099 45.100 -0.000 0.000 0.769 220 G HN 0.652 nan 8.290 nan 0.000 0.547 221 Q N -0.371 119.450 119.800 0.035 0.000 2.083 221 Q HA 0.122 4.462 4.340 -0.000 0.000 0.198 221 Q C 2.670 178.717 176.000 0.078 0.000 0.969 221 Q CA 0.638 56.470 55.803 0.049 0.000 0.838 221 Q CB -0.203 28.560 28.738 0.042 0.000 0.900 221 Q HN 0.417 nan 8.270 nan 0.000 0.436 222 L N 0.316 121.598 121.223 0.099 0.000 2.046 222 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 222 L C 2.589 179.571 176.870 0.187 0.000 1.077 222 L CA 0.949 55.905 54.840 0.194 0.000 0.747 222 L CB -0.327 41.871 42.059 0.231 0.000 0.896 222 L HN 0.152 nan 8.230 nan 0.000 0.432 223 R N 0.990 121.545 120.500 0.092 0.000 2.073 223 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 223 R C 1.983 178.311 176.300 0.046 0.000 1.134 223 R CA 1.700 57.824 56.100 0.040 0.000 0.952 223 R CB -0.425 29.880 30.300 0.008 0.000 0.850 223 R HN 0.367 nan 8.270 nan 0.000 0.433 224 E N 0.078 120.311 120.200 0.054 0.000 2.153 224 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 224 E C 1.994 178.644 176.600 0.083 0.000 0.988 224 E CA 1.288 57.721 56.400 0.055 0.000 0.811 224 E CB -0.227 29.502 29.700 0.047 0.000 0.746 224 E HN 0.336 nan 8.360 nan 0.000 0.466 225 L N 0.621 121.916 121.223 0.120 0.000 2.005 225 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 225 L C 2.196 179.178 176.870 0.186 0.000 1.072 225 L CA 1.095 56.035 54.840 0.168 0.000 0.744 225 L CB -0.065 42.126 42.059 0.219 0.000 0.895 225 L HN 0.144 nan 8.230 nan 0.000 0.433 226 L N -0.833 120.470 121.223 0.134 0.000 2.042 226 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 226 L C 2.607 179.526 176.870 0.082 0.000 1.076 226 L CA 1.430 56.291 54.840 0.035 0.000 0.749 226 L CB -0.578 41.386 42.059 -0.158 0.000 0.893 226 L HN 0.227 nan 8.230 nan 0.000 0.432 227 S N -0.245 115.490 115.700 0.059 0.000 2.356 227 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 227 S C 2.230 176.869 174.600 0.065 0.000 1.032 227 S CA 1.194 59.422 58.200 0.047 0.000 1.005 227 S CB -0.396 62.820 63.200 0.026 0.000 0.867 227 S HN 0.504 nan 8.310 nan 0.000 0.449 228 A N 0.908 123.778 122.820 0.083 0.000 1.908 228 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 228 A C 1.930 179.567 177.584 0.088 0.000 1.181 228 A CA 1.590 53.672 52.037 0.075 0.000 0.627 228 A CB -0.904 18.147 19.000 0.084 0.000 0.818 228 A HN 0.503 nan 8.150 nan 0.000 0.445 229 F N 0.965 120.928 119.950 0.023 0.000 2.102 229 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 229 F C 2.375 178.177 175.800 0.003 0.000 1.105 229 F CA 1.595 59.609 58.000 0.022 0.000 1.239 229 F CB -0.647 38.379 39.000 0.042 0.000 0.991 229 F HN 0.226 nan 8.300 nan 0.000 0.474 230 G N -1.042 107.870 108.800 0.188 0.000 2.475 230 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 230 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 230 G C 1.390 176.269 174.900 -0.036 0.000 1.125 230 G CA 1.125 46.276 45.100 0.085 0.000 0.755 230 G HN 0.423 nan 8.290 nan 0.000 0.565 231 S N 0.096 115.766 115.700 -0.051 0.000 2.614 231 S HA 0.407 4.877 4.470 -0.000 0.000 0.230 231 S C 1.614 176.147 174.600 -0.110 0.000 0.952 231 S CA 0.430 58.591 58.200 -0.066 0.000 0.949 231 S CB 0.264 63.443 63.200 -0.035 0.000 0.786 231 S HN 1.164 nan 8.310 nan 0.000 0.478 232 G N 2.445 111.122 108.800 -0.206 0.000 2.187 232 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.261 232 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.261 232 G C -0.092 174.711 174.900 -0.162 0.000 1.000 232 G CA 0.316 45.270 45.100 -0.243 0.000 0.718 232 G HN 0.530 nan 8.290 nan 0.000 0.519 233 D N 0.267 120.602 120.400 -0.109 0.000 2.631 233 D HA 0.407 5.047 4.640 -0.000 0.000 0.227 233 D C 1.842 178.130 176.300 -0.020 0.000 1.146 233 D CA -0.583 53.388 54.000 -0.050 0.000 1.009 233 D CB -0.538 40.250 40.800 -0.019 0.000 1.057 233 D HN 0.373 nan 8.370 nan 0.000 0.509 234 I N 0.809 121.356 120.570 -0.039 0.000 2.546 234 I HA -0.110 4.060 4.170 -0.000 0.000 0.255 234 I C 2.359 178.506 176.117 0.050 0.000 1.163 234 I CA 0.477 61.791 61.300 0.023 0.000 1.457 234 I CB -0.071 37.927 38.000 -0.004 0.000 1.092 234 I HN 0.242 nan 8.210 nan 0.000 0.434 235 A N 0.860 123.694 122.820 0.023 0.000 1.930 235 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 235 A C 2.415 180.020 177.584 0.035 0.000 1.175 235 A CA 2.310 54.363 52.037 0.026 0.000 0.627 235 A CB -1.014 17.993 19.000 0.012 0.000 0.815 235 A HN 0.372 nan 8.150 nan 0.000 0.443 236 T N 0.147 114.722 114.554 0.035 0.000 2.821 236 T HA 0.049 4.399 4.350 -0.000 0.000 0.267 236 T C 2.217 176.956 174.700 0.066 0.000 1.046 236 T CA 1.371 63.497 62.100 0.043 0.000 1.139 236 T CB -0.359 68.530 68.868 0.036 0.000 0.871 236 T HN 0.573 nan 8.240 nan 0.000 0.454 237 A N 1.865 124.741 122.820 0.094 0.000 1.898 237 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 237 A C 2.382 180.031 177.584 0.108 0.000 1.181 237 A CA 1.202 53.321 52.037 0.137 0.000 0.620 237 A CB -0.439 18.705 19.000 0.240 0.000 0.819 237 A HN 0.381 nan 8.150 nan 0.000 0.442 238 R N -0.225 120.329 120.500 0.089 0.000 2.073 238 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 238 R C 2.226 178.552 176.300 0.044 0.000 1.134 238 R CA 1.757 57.893 56.100 0.061 0.000 0.952 238 R CB -0.324 30.005 30.300 0.049 0.000 0.850 238 R HN 0.493 nan 8.270 nan 0.000 0.433 239 K N 0.433 120.858 120.400 0.041 0.000 2.063 239 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 239 K C 2.067 178.686 176.600 0.033 0.000 1.048 239 K CA 1.393 57.699 56.287 0.032 0.000 0.928 239 K CB -0.160 32.357 32.500 0.028 0.000 0.713 239 K HN 0.134 nan 8.250 nan 0.000 0.442 240 I N 1.030 121.626 120.570 0.043 0.000 2.202 240 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 240 I C 2.187 178.325 176.117 0.034 0.000 1.091 240 I CA 0.988 62.314 61.300 0.043 0.000 1.368 240 I CB -0.319 37.717 38.000 0.060 0.000 1.058 240 I HN 0.180 nan 8.210 nan 0.000 0.410 241 N N 1.440 120.161 118.700 0.035 0.000 2.061 241 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 241 N C 1.746 177.258 175.510 0.004 0.000 1.030 241 N CA 1.683 54.741 53.050 0.012 0.000 0.856 241 N CB -0.243 38.252 38.487 0.014 0.000 1.023 241 N HN 0.282 nan 8.380 nan 0.000 0.424 242 I N -0.126 120.452 120.570 0.012 0.000 2.394 242 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 242 I C 2.157 178.279 176.117 0.008 0.000 1.136 242 I CA 0.944 62.249 61.300 0.008 0.000 1.425 242 I CB -0.275 37.731 38.000 0.011 0.000 1.079 242 I HN 0.196 nan 8.210 nan 0.000 0.425 243 A N 0.494 123.321 122.820 0.013 0.000 1.968 243 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 243 A C 2.225 179.815 177.584 0.011 0.000 1.169 243 A CA 1.671 53.716 52.037 0.013 0.000 0.638 243 A CB -0.681 18.330 19.000 0.018 0.000 0.812 243 A HN 0.358 nan 8.150 nan 0.000 0.446 244 V N -3.528 116.391 119.914 0.008 0.000 3.649 244 V HA 0.400 4.520 4.120 -0.000 0.000 0.275 244 V C 2.133 178.225 176.094 -0.003 0.000 1.281 244 V CA 0.696 62.999 62.300 0.004 0.000 1.143 244 V CB -0.995 30.829 31.823 0.003 0.000 0.892 244 V HN 0.457 nan 8.190 nan 0.000 0.441 245 A N 1.609 124.426 122.820 -0.004 0.000 1.915 245 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 245 A C 0.676 178.258 177.584 -0.002 0.000 1.198 245 A CA 2.664 54.697 52.037 -0.007 0.000 0.647 245 A CB -2.105 16.892 19.000 -0.004 0.000 0.825 245 A HN 0.617 nan 8.150 nan 0.000 0.456 246 P HA -0.101 nan 4.420 nan 0.000 0.217 246 P C 0.567 177.870 177.300 0.004 0.000 1.148 246 P CA 0.845 63.947 63.100 0.004 0.000 0.834 246 P CB -0.209 31.495 31.700 0.006 0.000 0.783 250 A N 1.772 124.595 122.820 0.005 0.000 1.972 250 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 250 A C 2.014 179.602 177.584 0.007 0.000 1.169 250 A CA 1.383 53.424 52.037 0.006 0.000 0.635 250 A CB -0.476 18.527 19.000 0.006 0.000 0.810 250 A HN 0.177 nan 8.150 nan 0.000 0.446 251 M N 0.149 119.754 119.600 0.009 0.000 2.082 251 M HA -0.148 4.332 4.480 -0.000 0.000 0.258 251 M C 2.323 178.631 176.300 0.012 0.000 1.069 251 M CA 2.008 57.315 55.300 0.012 0.000 1.102 251 M CB -1.436 31.173 32.600 0.015 0.000 1.336 251 M HN 0.461 nan 8.290 nan 0.000 0.404 252 S N -0.177 115.530 115.700 0.011 0.000 2.382 252 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 252 S C 1.882 176.487 174.600 0.009 0.000 1.027 252 S CA 0.967 59.173 58.200 0.011 0.000 0.991 252 S CB -0.252 62.954 63.200 0.010 0.000 0.823 252 S HN 0.459 nan 8.310 nan 0.000 0.469 253 R N 0.441 120.946 120.500 0.007 0.000 2.073 253 R HA 0.130 4.470 4.340 -0.000 0.000 0.229 253 R C 1.832 178.135 176.300 0.005 0.000 1.120 253 R CA 0.994 57.097 56.100 0.005 0.000 0.967 253 R CB -0.244 30.059 30.300 0.004 0.000 0.862 253 R HN 0.369 nan 8.270 nan 0.000 0.436 254 L N -1.188 120.038 121.223 0.005 0.000 2.537 254 L HA 0.291 4.631 4.340 -0.000 0.000 0.224 254 L C 0.799 177.671 176.870 0.003 0.000 1.065 254 L CA 0.172 55.014 54.840 0.002 0.000 0.860 254 L CB 0.204 42.262 42.059 -0.001 0.000 1.086 254 L HN 0.318 nan 8.230 nan 0.000 0.482 255 G N -0.156 108.648 108.800 0.007 0.000 2.787 255 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.685 255 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.685 255 G C 0.659 175.564 174.900 0.008 0.000 1.437 255 G CA -0.363 44.743 45.100 0.010 0.000 0.872 255 G HN 0.264 nan 8.290 nan 0.000 0.566 256 G N -0.791 108.019 108.800 0.017 0.000 2.421 256 G HA2 0.078 4.038 3.960 -0.000 0.000 0.216 256 G HA3 0.078 4.038 3.960 -0.000 0.000 0.216 256 G C 1.958 176.852 174.900 -0.010 0.000 1.171 256 G CA 2.356 47.469 45.100 0.020 0.000 0.775 256 G HN 1.395 nan 8.290 nan 0.000 0.543 257 V N 0.973 120.880 119.914 -0.012 0.000 2.233 257 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 257 V C 3.174 179.241 176.094 -0.046 0.000 1.050 257 V CA 2.486 64.766 62.300 -0.032 0.000 1.010 257 V CB -1.125 30.695 31.823 -0.006 0.000 0.637 257 V HN 0.395 nan 8.190 nan 0.000 0.444 258 T N 0.403 114.943 114.554 -0.024 0.000 2.720 258 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 258 T C 1.891 176.571 174.700 -0.033 0.000 1.037 258 T CA 2.074 64.161 62.100 -0.022 0.000 1.144 258 T CB -0.378 68.484 68.868 -0.010 0.000 0.864 258 T HN 0.392 nan 8.240 nan 0.000 0.444 259 L N 0.688 121.893 121.223 -0.030 0.000 2.017 259 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 259 L C 2.506 179.342 176.870 -0.058 0.000 1.073 259 L CA 1.512 56.335 54.840 -0.028 0.000 0.745 259 L CB -0.380 41.674 42.059 -0.009 0.000 0.894 259 L HN 0.139 nan 8.230 nan 0.000 0.432 260 S N -0.218 115.414 115.700 -0.113 0.000 2.355 260 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 260 S C 1.895 176.362 174.600 -0.221 0.000 1.031 260 S CA 1.443 59.494 58.200 -0.248 0.000 0.993 260 S CB -0.235 62.624 63.200 -0.567 0.000 0.859 260 S HN 0.406 nan 8.310 nan 0.000 0.453 261 K N 1.368 121.664 120.400 -0.172 0.000 2.057 261 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 261 K C 2.433 178.987 176.600 -0.076 0.000 1.050 261 K CA 1.126 57.338 56.287 -0.124 0.000 0.935 261 K CB -0.315 32.132 32.500 -0.089 0.000 0.715 261 K HN 0.326 nan 8.250 nan 0.000 0.439 262 A N 1.142 123.928 122.820 -0.057 0.000 1.898 262 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 262 A C 2.383 179.948 177.584 -0.031 0.000 1.181 262 A CA 1.854 53.870 52.037 -0.035 0.000 0.620 262 A CB -0.956 18.029 19.000 -0.024 0.000 0.819 262 A HN 0.418 nan 8.150 nan 0.000 0.442 263 G N -0.433 108.347 108.800 -0.034 0.000 2.403 263 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.216 263 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.216 263 G C 1.546 176.438 174.900 -0.014 0.000 1.154 263 G CA 0.820 45.911 45.100 -0.015 0.000 0.784 263 G HN 0.399 nan 8.290 nan 0.000 0.538 264 L N -0.043 121.160 121.223 -0.033 0.000 2.046 264 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 264 L C 2.913 179.758 176.870 -0.042 0.000 1.077 264 L CA 1.368 56.189 54.840 -0.032 0.000 0.747 264 L CB -0.304 41.723 42.059 -0.053 0.000 0.896 264 L HN 0.197 nan 8.230 nan 0.000 0.432 265 R N 0.490 120.965 120.500 -0.042 0.000 2.096 265 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 265 R C 2.281 178.565 176.300 -0.027 0.000 1.127 265 R CA 1.377 57.456 56.100 -0.035 0.000 0.968 265 R CB -0.224 30.059 30.300 -0.029 0.000 0.861 265 R HN 0.311 nan 8.270 nan 0.000 0.440 266 L N 0.434 121.645 121.223 -0.020 0.000 2.141 266 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 266 L C 2.189 179.051 176.870 -0.013 0.000 1.094 266 L CA 1.301 56.133 54.840 -0.013 0.000 0.763 266 L CB -0.196 41.859 42.059 -0.007 0.000 0.908 266 L HN 0.304 nan 8.230 nan 0.000 0.437 267 Q N -0.393 119.397 119.800 -0.016 0.000 2.482 267 Q HA 0.047 4.387 4.340 -0.000 0.000 0.209 267 Q C 1.281 177.254 176.000 -0.045 0.000 0.961 267 Q CA 0.573 56.365 55.803 -0.019 0.000 0.945 267 Q CB 0.358 29.092 28.738 -0.006 0.000 1.012 267 Q HN 0.601 nan 8.270 nan 0.000 0.515 268 G N 1.084 109.856 108.800 -0.046 0.000 2.144 268 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 268 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 268 G C 0.086 174.943 174.900 -0.073 0.000 0.988 268 G CA -0.349 44.720 45.100 -0.052 0.000 0.659 268 G HN 0.323 nan 8.290 nan 0.000 0.522 269 I N 1.832 122.350 120.570 -0.087 0.000 2.503 269 I HA 0.228 4.398 4.170 -0.000 0.000 0.277 269 I C -0.355 175.722 176.117 -0.066 0.000 1.078 269 I CA -0.759 60.483 61.300 -0.097 0.000 1.184 269 I CB 1.106 39.014 38.000 -0.154 0.000 1.353 269 I HN 0.019 nan 8.210 nan 0.000 0.490 270 D N 5.727 126.096 120.400 -0.051 0.000 2.358 270 D HA 0.060 4.700 4.640 -0.000 0.000 0.258 270 D C 0.755 177.029 176.300 -0.043 0.000 1.223 270 D CA 0.148 54.124 54.000 -0.040 0.000 0.886 270 D CB 1.626 42.410 40.800 -0.026 0.000 1.120 270 D HN 0.386 nan 8.370 nan 0.000 0.482 271 V N 1.667 121.549 119.914 -0.054 0.000 3.121 271 V HA 0.512 4.632 4.120 -0.000 0.000 0.344 271 V C 0.921 176.977 176.094 -0.064 0.000 1.390 271 V CA 0.309 62.564 62.300 -0.074 0.000 1.177 271 V CB -0.286 31.471 31.823 -0.110 0.000 1.163 271 V HN 0.743 nan 8.190 nan 0.000 0.484 272 G N 0.863 109.653 108.800 -0.016 0.000 2.693 272 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.226 272 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.226 272 G C -0.923 174.000 174.900 0.039 0.000 1.354 272 G CA 0.165 45.286 45.100 0.035 0.000 0.873 272 G HN 0.557 nan 8.290 nan 0.000 0.562 273 D N 0.719 121.177 120.400 0.097 0.000 2.392 273 D HA 0.686 5.326 4.640 -0.000 0.000 0.246 273 D C -2.163 174.244 176.300 0.180 0.000 1.013 273 D CA -1.049 53.004 54.000 0.088 0.000 0.993 273 D CB 1.201 42.037 40.800 0.059 0.000 1.219 273 D HN 0.258 nan 8.370 nan 0.000 0.538 274 P HA 0.199 nan 4.420 nan 0.000 0.272 274 P C -0.316 177.057 177.300 0.121 0.000 1.230 274 P CA -0.124 63.079 63.100 0.171 0.000 0.788 274 P CB 0.688 32.435 31.700 0.078 0.000 0.949 275 R N 1.152 121.703 120.500 0.086 0.000 2.459 275 R HA 0.347 4.687 4.340 -0.000 0.000 0.281 275 R C 0.043 176.321 176.300 -0.036 0.000 1.050 275 R CA -0.822 55.231 56.100 -0.079 0.000 1.055 275 R CB 0.164 30.322 30.300 -0.236 0.000 1.045 275 R HN 0.440 nan 8.270 nan 0.000 0.495 276 L N 4.114 125.306 121.223 -0.052 0.000 2.483 276 L HA 0.058 4.398 4.340 -0.000 0.000 0.276 276 L C -0.874 175.970 176.870 -0.043 0.000 1.213 276 L CA -0.960 53.857 54.840 -0.038 0.000 0.843 276 L CB 0.381 42.417 42.059 -0.038 0.000 1.107 276 L HN 0.537 nan 8.230 nan 0.000 0.487 277 P HA -0.018 nan 4.420 nan 0.000 0.245 277 P C -0.140 177.148 177.300 -0.020 0.000 1.212 277 P CA 0.345 63.427 63.100 -0.029 0.000 0.774 277 P CB 0.354 32.034 31.700 -0.034 0.000 0.999 278 Q N 0.851 120.643 119.800 -0.014 0.000 2.368 278 Q HA 0.369 4.709 4.340 -0.000 0.000 0.237 278 Q C 0.311 176.313 176.000 0.003 0.000 0.987 278 Q CA -0.273 55.528 55.803 -0.002 0.000 0.896 278 Q CB 1.886 30.631 28.738 0.011 0.000 1.241 278 Q HN 0.028 nan 8.270 nan 0.000 0.485 279 V N -2.836 117.081 119.914 0.005 0.000 3.049 279 V HA 0.897 5.017 4.120 -0.000 0.000 0.309 279 V C -0.578 175.520 176.094 0.006 0.000 1.148 279 V CA -1.274 61.029 62.300 0.004 0.000 0.990 279 V CB 1.576 33.398 31.823 -0.001 0.000 1.039 279 V HN 0.844 nan 8.190 nan 0.000 0.430 280 A N 2.336 125.160 122.820 0.007 0.000 2.332 280 A HA 0.859 5.179 4.320 -0.000 0.000 0.258 280 A C 0.813 178.397 177.584 -0.001 0.000 1.087 280 A CA 0.084 52.124 52.037 0.004 0.000 0.802 280 A CB 0.425 19.430 19.000 0.007 0.000 1.042 280 A HN 2.407 nan 8.150 nan 0.000 0.489 281 A N 1.186 124.004 122.820 -0.004 0.000 2.483 281 A HA 0.490 4.810 4.320 -0.000 0.000 0.238 281 A C 1.035 178.617 177.584 -0.003 0.000 1.070 281 A CA 0.514 52.548 52.037 -0.004 0.000 0.770 281 A CB -0.542 18.454 19.000 -0.007 0.000 1.008 281 A HN 1.659 nan 8.150 nan 0.000 0.497 282 T N 0.402 114.954 114.554 -0.002 0.000 2.828 282 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 282 T C -1.741 172.958 174.700 -0.002 0.000 1.019 282 T CA -1.057 61.042 62.100 -0.002 0.000 1.031 282 T CB 0.488 69.355 68.868 -0.001 0.000 1.001 282 T HN 0.347 nan 8.240 nan 0.000 0.531 283 P HA -0.141 nan 4.420 nan 0.000 0.216 283 P C 1.588 178.887 177.300 -0.001 0.000 1.157 283 P CA 1.294 64.393 63.100 -0.002 0.000 0.880 283 P CB 0.062 31.761 31.700 -0.001 0.000 0.791 284 E N -0.567 119.632 120.200 -0.001 0.000 2.058 284 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 284 E C 2.148 178.748 176.600 -0.000 0.000 0.997 284 E CA 1.212 57.612 56.400 -0.000 0.000 0.801 284 E CB -0.312 29.388 29.700 -0.000 0.000 0.746 284 E HN 0.423 nan 8.360 nan 0.000 0.450 285 Q N 0.103 119.902 119.800 -0.001 0.000 2.170 285 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 285 Q C 2.252 178.251 176.000 -0.002 0.000 0.976 285 Q CA 0.932 56.734 55.803 -0.001 0.000 0.858 285 Q CB -0.072 28.665 28.738 -0.002 0.000 0.907 285 Q HN 0.360 nan 8.270 nan 0.000 0.433 286 I N 0.980 121.549 120.570 -0.002 0.000 2.315 286 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 286 I C 1.538 177.654 176.117 -0.001 0.000 1.117 286 I CA 0.963 62.261 61.300 -0.003 0.000 1.404 286 I CB -0.186 37.812 38.000 -0.004 0.000 1.071 286 I HN 0.157 nan 8.210 nan 0.000 0.419 287 D N 1.027 121.426 120.400 -0.001 0.000 2.117 287 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 287 D C 2.270 178.571 176.300 0.001 0.000 0.982 287 D CA 1.456 55.456 54.000 0.000 0.000 0.828 287 D CB -0.112 40.688 40.800 0.000 0.000 0.967 287 D HN 0.317 nan 8.370 nan 0.000 0.464 288 A N 0.962 123.783 122.820 0.001 0.000 1.902 288 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 288 A C 2.158 179.744 177.584 0.002 0.000 1.181 288 A CA 0.967 53.005 52.037 0.002 0.000 0.623 288 A CB -0.687 18.314 19.000 0.002 0.000 0.818 288 A HN 0.227 nan 8.150 nan 0.000 0.443 289 L N -0.191 121.033 121.223 0.002 0.000 2.046 289 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 289 L C 2.667 179.540 176.870 0.004 0.000 1.077 289 L CA 2.198 57.040 54.840 0.002 0.000 0.747 289 L CB -0.883 41.176 42.059 -0.000 0.000 0.896 289 L HN 0.343 nan 8.230 nan 0.000 0.432 290 A N -0.429 122.392 122.820 0.002 0.000 1.908 290 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 290 A C 2.472 180.059 177.584 0.005 0.000 1.181 290 A CA 1.983 54.022 52.037 0.003 0.000 0.627 290 A CB -1.236 17.765 19.000 0.002 0.000 0.818 290 A HN 0.591 nan 8.150 nan 0.000 0.445 291 A N 0.105 122.928 122.820 0.004 0.000 1.865 291 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 291 A C 1.837 179.425 177.584 0.006 0.000 1.191 291 A CA 2.012 54.052 52.037 0.005 0.000 0.623 291 A CB -0.745 18.258 19.000 0.004 0.000 0.826 291 A HN 0.478 nan 8.150 nan 0.000 0.444 292 D N -0.442 119.961 120.400 0.006 0.000 2.123 292 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 292 D C 2.058 178.363 176.300 0.010 0.000 0.992 292 D CA 1.621 55.625 54.000 0.007 0.000 0.833 292 D CB -0.366 40.438 40.800 0.007 0.000 0.954 292 D HN 0.522 nan 8.370 nan 0.000 0.455 293 M N 0.094 119.700 119.600 0.011 0.000 2.117 293 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 293 M C 2.268 178.576 176.300 0.015 0.000 1.065 293 M CA 1.338 56.647 55.300 0.015 0.000 1.114 293 M CB -0.111 32.498 32.600 0.015 0.000 1.361 293 M HN -0.079 nan 8.290 nan 0.000 0.408 294 R N 0.117 120.624 120.500 0.012 0.000 2.092 294 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 294 R C 2.355 178.662 176.300 0.011 0.000 1.119 294 R CA 1.348 57.455 56.100 0.011 0.000 0.970 294 R CB -0.522 29.784 30.300 0.009 0.000 0.864 294 R HN 0.369 nan 8.270 nan 0.000 0.440 295 A N 1.321 124.147 122.820 0.010 0.000 1.930 295 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 295 A C 2.176 179.766 177.584 0.011 0.000 1.175 295 A CA 1.556 53.598 52.037 0.009 0.000 0.627 295 A CB -0.358 18.646 19.000 0.008 0.000 0.815 295 A HN 0.364 nan 8.150 nan 0.000 0.443 296 A N -1.365 121.463 122.820 0.013 0.000 2.238 296 A HA 0.384 4.704 4.320 -0.000 0.000 0.208 296 A C 1.167 178.762 177.584 0.018 0.000 1.177 296 A CA 0.943 52.989 52.037 0.015 0.000 0.804 296 A CB -0.700 18.310 19.000 0.016 0.000 0.823 296 A HN 0.937 nan 8.150 nan 0.000 0.482 297 S N -2.120 113.590 115.700 0.017 0.000 3.521 297 S HA -0.189 4.281 4.470 -0.000 0.000 0.328 297 S C 0.758 175.373 174.600 0.024 0.000 1.165 297 S CA 0.978 59.189 58.200 0.019 0.000 0.941 297 S CB -2.359 60.852 63.200 0.018 0.000 0.951 297 S HN 1.658 nan 8.310 nan 0.000 0.539 298 V N -2.615 117.314 119.914 0.026 0.000 3.214 298 V HA 0.765 4.885 4.120 -0.000 0.000 0.330 298 V C -0.116 175.997 176.094 0.032 0.000 1.403 298 V CA -0.147 62.173 62.300 0.034 0.000 1.143 298 V CB 0.806 32.653 31.823 0.041 0.000 1.098 298 V HN 0.372 nan 8.190 nan 0.000 0.463 299 L N 0.787 122.024 121.223 0.024 0.000 2.543 299 L HA 0.564 4.904 4.340 -0.000 0.000 0.265 299 L C -0.122 176.757 176.870 0.015 0.000 0.945 299 L CA -0.563 54.288 54.840 0.019 0.000 0.869 299 L CB 2.097 44.165 42.059 0.015 0.000 1.294 299 L HN 0.353 nan 8.230 nan 0.000 0.405 300 R N 0.000 120.508 120.500 0.013 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 300 R CA 0.000 56.107 56.100 0.011 0.000 0.921 300 R CB 0.000 30.306 30.300 0.010 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535