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 2ri0_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMKTIKVKNK TEGSKVAFRM LEEEITFGAK TLGLATGSTP LELYKEIRES DATA SEQUENCE HLDFSDMVSI NLDEYVGLSA DDKQSYAYFM KQNLFAAKPF KKSYLPNGLA DATA SEQUENCE ADLAKETEYY DQILAQYPID LQILGIGRNA HIGFNEPGTA FSSQTHLVDL DATA SEQUENCE TPSTIAANSR FFEKAEDVPK QAISMGLASI MSAKMILLMA FGEEKAEAVA DATA SEQUENCE AMVKGPVTEE IPASILQTHP KVILIVDEKA GAGI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.610 174.600 0.017 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.200 63.200 0.001 0.000 0.593 1 M N 3.714 123.315 119.600 0.002 0.000 2.085 1 M HA 0.498 4.979 4.480 0.001 0.000 0.309 1 M C -0.644 175.649 176.300 -0.011 0.000 0.947 1 M CA -0.564 54.733 55.300 -0.005 0.000 0.918 1 M CB 1.017 33.608 32.600 -0.015 0.000 1.504 1 M HN 0.710 nan 8.290 nan 0.000 0.420 2 K N 3.022 123.415 120.400 -0.012 0.000 2.144 2 K HA 0.501 4.821 4.320 0.001 0.000 0.270 2 K C -1.218 175.372 176.600 -0.017 0.000 1.005 2 K CA -0.180 56.100 56.287 -0.012 0.000 0.932 2 K CB 1.308 33.801 32.500 -0.011 0.000 1.021 2 K HN 0.621 nan 8.250 nan 0.000 0.462 3 T N 4.280 118.826 114.554 -0.013 0.000 2.812 3 T HA 0.425 4.776 4.350 0.001 0.000 0.282 3 T C -0.476 174.221 174.700 -0.004 0.000 0.990 3 T CA -0.591 61.500 62.100 -0.014 0.000 0.960 3 T CB 0.470 69.330 68.868 -0.015 0.000 0.948 3 T HN 0.464 nan 8.240 nan 0.000 0.438 4 I N 3.486 124.057 120.570 0.001 0.000 2.354 4 I HA 0.331 4.502 4.170 0.001 0.000 0.286 4 I C 0.312 176.445 176.117 0.026 0.000 1.007 4 I CA -0.730 60.579 61.300 0.015 0.000 1.167 4 I CB 1.091 39.106 38.000 0.024 0.000 1.320 4 I HN 0.290 nan 8.210 nan 0.000 0.458 5 K N 6.192 126.608 120.400 0.026 0.000 2.258 5 K HA 0.525 4.845 4.320 0.001 0.000 0.284 5 K C -0.422 176.207 176.600 0.049 0.000 1.051 5 K CA -0.414 55.894 56.287 0.035 0.000 0.923 5 K CB 1.846 34.361 32.500 0.024 0.000 1.046 5 K HN 0.495 nan 8.250 nan 0.000 0.474 6 V N -0.314 119.644 119.914 0.073 0.000 3.113 6 V HA 0.348 4.469 4.120 0.001 0.000 0.316 6 V C 1.097 177.228 176.094 0.062 0.000 1.125 6 V CA -0.928 61.415 62.300 0.072 0.000 1.026 6 V CB 1.901 33.785 31.823 0.101 0.000 1.080 6 V HN 0.787 nan 8.190 nan 0.000 0.444 7 K N 1.267 121.689 120.400 0.036 0.000 2.057 7 K HA -0.017 4.303 4.320 0.001 0.000 0.206 7 K C 0.524 177.133 176.600 0.016 0.000 1.050 7 K CA 1.892 58.191 56.287 0.021 0.000 0.935 7 K CB 0.022 32.525 32.500 0.005 0.000 0.715 7 K HN 1.057 nan 8.250 nan 0.000 0.439 8 N N -2.057 116.636 118.700 -0.011 0.000 3.179 8 N HA -0.005 4.735 4.740 0.001 0.000 0.250 8 N C -0.314 175.043 175.510 -0.255 0.000 1.507 8 N CA -0.844 52.160 53.050 -0.076 0.000 0.883 8 N CB 0.749 39.186 38.487 -0.084 0.000 1.435 8 N HN -0.143 nan 8.380 nan 0.000 0.532 9 K N -0.720 119.376 120.400 -0.506 0.000 2.097 9 K HA -0.065 4.255 4.320 0.001 0.000 0.206 9 K C 0.897 177.108 176.600 -0.649 0.000 1.049 9 K CA 2.047 57.633 56.287 -1.170 0.000 0.933 9 K CB -0.504 31.412 32.500 -0.973 0.000 0.717 9 K HN 0.594 nan 8.250 nan 0.000 0.442 10 T N 0.762 115.116 114.554 -0.333 0.000 2.652 10 T HA -0.185 4.165 4.350 0.001 0.000 0.267 10 T C 2.204 176.824 174.700 -0.133 0.000 1.039 10 T CA 2.116 64.101 62.100 -0.192 0.000 1.153 10 T CB -0.518 68.275 68.868 -0.125 0.000 0.863 10 T HN 0.630 nan 8.240 nan 0.000 0.428 11 E N 1.035 121.170 120.200 -0.107 0.000 2.077 11 E HA 0.002 4.352 4.350 0.001 0.000 0.193 11 E C 2.462 179.065 176.600 0.005 0.000 0.989 11 E CA 1.508 57.887 56.400 -0.036 0.000 0.800 11 E CB -1.565 28.126 29.700 -0.014 0.000 0.746 11 E HN 0.599 nan 8.360 nan 0.000 0.452 12 G N 0.210 109.010 108.800 -0.000 0.000 2.408 12 G HA2 -0.156 3.805 3.960 0.001 0.000 0.217 12 G HA3 -0.156 3.805 3.960 0.001 0.000 0.217 12 G C 2.122 177.124 174.900 0.168 0.000 1.150 12 G CA 1.335 46.538 45.100 0.171 0.000 0.776 12 G HN 0.510 nan 8.290 nan 0.000 0.542 13 S N 0.370 116.094 115.700 0.040 0.000 2.383 13 S HA -0.038 4.433 4.470 0.001 0.000 0.227 13 S C 2.211 176.882 174.600 0.118 0.000 1.026 13 S CA 1.181 59.427 58.200 0.077 0.000 0.981 13 S CB -0.100 63.084 63.200 -0.026 0.000 0.818 13 S HN 0.428 nan 8.310 nan 0.000 0.472 14 K N 0.752 121.199 120.400 0.078 0.000 2.057 14 K HA 0.013 4.333 4.320 0.001 0.000 0.206 14 K C 2.045 178.752 176.600 0.178 0.000 1.050 14 K CA 0.965 57.320 56.287 0.114 0.000 0.935 14 K CB -0.348 32.181 32.500 0.048 0.000 0.715 14 K HN 0.141 nan 8.250 nan 0.000 0.439 15 V N 1.635 121.628 119.914 0.132 0.000 2.287 15 V HA -0.288 3.833 4.120 0.001 0.000 0.248 15 V C 2.385 178.560 176.094 0.135 0.000 1.053 15 V CA 2.115 64.488 62.300 0.122 0.000 1.027 15 V CB -0.728 31.153 31.823 0.097 0.000 0.646 15 V HN 0.366 nan 8.190 nan 0.000 0.447 16 A N -0.437 122.475 122.820 0.153 0.000 1.908 16 A HA -0.278 4.042 4.320 0.001 0.000 0.218 16 A C 2.126 179.809 177.584 0.165 0.000 1.181 16 A CA 2.224 54.346 52.037 0.143 0.000 0.627 16 A CB -0.776 18.316 19.000 0.155 0.000 0.818 16 A HN 0.554 nan 8.150 nan 0.000 0.445 17 F N 0.697 120.701 119.950 0.089 0.000 2.095 17 F HA -0.192 4.336 4.527 0.001 0.000 0.298 17 F C 2.424 178.280 175.800 0.093 0.000 1.104 17 F CA 2.038 60.099 58.000 0.102 0.000 1.232 17 F CB -0.234 38.819 39.000 0.088 0.000 0.987 17 F HN 0.117 nan 8.300 nan 0.000 0.475 18 R N -0.251 120.331 120.500 0.136 0.000 2.096 18 R HA -0.175 4.165 4.340 0.001 0.000 0.235 18 R C 2.273 178.543 176.300 -0.050 0.000 1.127 18 R CA 1.990 58.106 56.100 0.027 0.000 0.968 18 R CB -0.491 29.884 30.300 0.125 0.000 0.861 18 R HN 0.394 nan 8.270 nan 0.000 0.440 19 M N 0.158 119.754 119.600 -0.007 0.000 2.132 19 M HA -0.138 4.342 4.480 0.001 0.000 0.263 19 M C 2.253 178.537 176.300 -0.025 0.000 1.065 19 M CA 1.164 56.461 55.300 -0.006 0.000 1.122 19 M CB -0.335 32.274 32.600 0.016 0.000 1.365 19 M HN 0.123 nan 8.290 nan 0.000 0.411 20 L N 0.956 122.149 121.223 -0.051 0.000 1.989 20 L HA -0.206 4.134 4.340 0.001 0.000 0.211 20 L C 2.239 179.058 176.870 -0.085 0.000 1.071 20 L CA 2.138 56.954 54.840 -0.040 0.000 0.749 20 L CB -0.794 41.256 42.059 -0.015 0.000 0.890 20 L HN 0.341 nan 8.230 nan 0.000 0.431 21 E N -0.942 119.101 120.200 -0.261 0.000 2.085 21 E HA -0.252 4.098 4.350 0.001 0.000 0.194 21 E C 1.958 178.536 176.600 -0.036 0.000 0.994 21 E CA 1.394 57.665 56.400 -0.215 0.000 0.801 21 E CB -0.037 29.447 29.700 -0.359 0.000 0.743 21 E HN 0.511 nan 8.360 nan 0.000 0.453 22 E N 0.522 120.725 120.200 0.004 0.000 2.106 22 E HA -0.169 4.182 4.350 0.001 0.000 0.192 22 E C 1.999 178.716 176.600 0.196 0.000 0.984 22 E CA 0.787 57.263 56.400 0.127 0.000 0.806 22 E CB -0.114 29.639 29.700 0.089 0.000 0.750 22 E HN 0.342 nan 8.360 nan 0.000 0.458 23 E N 0.582 120.844 120.200 0.102 0.000 2.077 23 E HA -0.116 4.234 4.350 0.001 0.000 0.193 23 E C 2.355 179.046 176.600 0.151 0.000 0.989 23 E CA 0.512 56.985 56.400 0.121 0.000 0.800 23 E CB -0.293 29.452 29.700 0.075 0.000 0.746 23 E HN 0.354 nan 8.360 nan 0.000 0.452 24 I N 1.038 121.677 120.570 0.116 0.000 2.179 24 I HA -0.251 3.920 4.170 0.001 0.000 0.242 24 I C 2.319 178.485 176.117 0.082 0.000 1.088 24 I CA 1.363 62.726 61.300 0.106 0.000 1.357 24 I CB -0.579 37.481 38.000 0.099 0.000 1.051 24 I HN 0.048 nan 8.210 nan 0.000 0.409 25 T N 0.718 115.319 114.554 0.078 0.000 2.720 25 T HA -0.182 4.168 4.350 0.001 0.000 0.268 25 T C 1.333 175.969 174.700 -0.107 0.000 1.037 25 T CA 1.590 63.683 62.100 -0.012 0.000 1.144 25 T CB -0.357 68.514 68.868 0.006 0.000 0.864 25 T HN 0.168 nan 8.240 nan 0.000 0.444 26 F N 0.593 120.549 119.950 0.009 0.000 2.731 26 F HA 0.404 4.932 4.527 0.001 0.000 0.304 26 F C 1.788 177.599 175.800 0.019 0.000 1.133 26 F CA 0.061 58.069 58.000 0.012 0.000 1.380 26 F CB 0.135 39.141 39.000 0.010 0.000 1.079 26 F HN 0.316 nan 8.300 nan 0.000 0.550 27 G N -0.357 108.519 108.800 0.127 0.000 2.205 27 G HA2 -0.059 3.902 3.960 0.001 0.000 0.180 27 G HA3 -0.059 3.902 3.960 0.001 0.000 0.180 27 G C 0.328 175.286 174.900 0.096 0.000 1.004 27 G CA -0.423 44.730 45.100 0.088 0.000 0.670 27 G HN 0.513 nan 8.290 nan 0.000 0.496 28 A N 0.210 123.098 122.820 0.113 0.000 2.540 28 A HA 0.581 4.902 4.320 0.001 0.000 0.239 28 A C 1.274 178.924 177.584 0.110 0.000 1.061 28 A CA 1.120 53.221 52.037 0.106 0.000 0.758 28 A CB 0.380 19.446 19.000 0.109 0.000 0.991 28 A HN 0.203 nan 8.150 nan 0.000 0.502 29 K N 0.707 121.172 120.400 0.107 0.000 2.511 29 K HA 0.127 4.448 4.320 0.001 0.000 0.209 29 K C -0.335 176.340 176.600 0.124 0.000 1.301 29 K CA 0.710 57.068 56.287 0.118 0.000 0.967 29 K CB 0.885 33.451 32.500 0.110 0.000 1.109 29 K HN 0.654 nan 8.250 nan 0.000 0.561 30 T N 2.297 116.913 114.554 0.103 0.000 2.840 30 T HA 0.521 4.872 4.350 0.001 0.000 0.287 30 T C -0.411 174.316 174.700 0.045 0.000 0.991 30 T CA -0.491 61.651 62.100 0.070 0.000 0.964 30 T CB 1.588 70.505 68.868 0.083 0.000 0.954 30 T HN -0.092 nan 8.240 nan 0.000 0.438 31 L N 2.453 123.678 121.223 0.004 0.000 2.317 31 L HA 0.716 5.056 4.340 0.001 0.000 0.281 31 L C 0.874 177.707 176.870 -0.061 0.000 1.024 31 L CA -1.036 53.798 54.840 -0.010 0.000 0.810 31 L CB 1.547 43.609 42.059 0.006 0.000 1.240 31 L HN 0.731 nan 8.230 nan 0.000 0.427 32 G N 3.753 112.543 108.800 -0.016 0.000 2.338 32 G HA2 0.631 4.592 3.960 0.001 0.000 0.298 32 G HA3 0.631 4.592 3.960 0.001 0.000 0.298 32 G C -0.600 174.309 174.900 0.015 0.000 1.140 32 G CA -0.392 44.702 45.100 -0.012 0.000 0.860 32 G HN 0.367 nan 8.290 nan 0.000 0.470 33 L N 1.019 122.256 121.223 0.024 0.000 2.313 33 L HA 0.832 5.173 4.340 0.001 0.000 0.268 33 L C 0.484 177.404 176.870 0.083 0.000 1.010 33 L CA -1.113 53.786 54.840 0.099 0.000 0.814 33 L CB 2.127 44.243 42.059 0.095 0.000 1.304 33 L HN 0.601 nan 8.230 nan 0.000 0.441 34 A N 0.040 122.961 122.820 0.169 0.000 2.384 34 A HA 0.851 5.171 4.320 0.001 0.000 0.312 34 A C -0.295 177.342 177.584 0.088 0.000 1.113 34 A CA -0.316 51.745 52.037 0.040 0.000 0.779 34 A CB 1.732 20.727 19.000 -0.008 0.000 1.307 34 A HN 0.745 nan 8.150 nan 0.000 0.436 35 T N -1.887 112.567 114.554 -0.168 0.000 2.768 35 T HA 0.856 5.207 4.350 0.001 0.000 0.268 35 T C 0.740 175.276 174.700 -0.273 0.000 0.969 35 T CA 0.095 61.993 62.100 -0.337 0.000 1.008 35 T CB 0.749 69.092 68.868 -0.876 0.000 1.371 35 T HN 2.670 nan 8.240 nan 0.000 0.587 36 G N -0.008 108.555 108.800 -0.394 0.000 2.741 36 G HA2 -0.185 3.775 3.960 0.001 0.000 0.222 36 G HA3 -0.185 3.775 3.960 0.001 0.000 0.222 36 G C 0.768 175.721 174.900 0.089 0.000 1.364 36 G CA 0.493 45.528 45.100 -0.108 0.000 0.866 36 G HN 1.457 nan 8.290 nan 0.000 0.555 37 S N -1.417 114.340 115.700 0.096 0.000 2.414 37 S HA -0.045 4.426 4.470 0.001 0.000 0.227 37 S C 2.542 177.204 174.600 0.103 0.000 1.022 37 S CA 2.306 60.581 58.200 0.126 0.000 0.958 37 S CB -0.538 62.728 63.200 0.110 0.000 0.797 37 S HN 1.042 nan 8.310 nan 0.000 0.493 38 T N 2.997 117.600 114.554 0.082 0.000 2.635 38 T HA -0.065 4.285 4.350 0.001 0.000 0.267 38 T C -0.909 173.838 174.700 0.079 0.000 1.040 38 T CA 1.759 63.929 62.100 0.116 0.000 1.156 38 T CB -1.164 67.718 68.868 0.024 0.000 0.863 38 T HN 0.553 nan 8.240 nan 0.000 0.430 39 P HA 0.250 nan 4.420 nan 0.000 0.257 39 P C 1.292 178.339 177.300 -0.422 0.000 1.281 39 P CA 0.242 63.139 63.100 -0.338 0.000 0.826 39 P CB -0.259 31.028 31.700 -0.688 0.000 1.237 40 L N 0.035 121.183 121.223 -0.124 0.000 2.042 40 L HA -0.156 4.184 4.340 0.001 0.000 0.210 40 L C 2.509 179.366 176.870 -0.021 0.000 1.076 40 L CA 1.701 56.524 54.840 -0.028 0.000 0.749 40 L CB -0.805 41.289 42.059 0.059 0.000 0.893 40 L HN 0.037 nan 8.230 nan 0.000 0.432 41 E N -0.232 119.944 120.200 -0.039 0.000 2.152 41 E HA -0.211 4.139 4.350 0.001 0.000 0.192 41 E C 2.068 178.667 176.600 -0.001 0.000 0.983 41 E CA 0.662 57.043 56.400 -0.032 0.000 0.818 41 E CB -0.041 29.614 29.700 -0.074 0.000 0.758 41 E HN 0.250 nan 8.360 nan 0.000 0.467 42 L N 0.504 121.723 121.223 -0.007 0.000 2.012 42 L HA -0.218 4.122 4.340 0.001 0.000 0.210 42 L C 1.982 178.984 176.870 0.220 0.000 1.073 42 L CA 1.795 56.686 54.840 0.085 0.000 0.748 42 L CB -0.612 41.469 42.059 0.037 0.000 0.891 42 L HN 0.088 nan 8.230 nan 0.000 0.431 43 Y N 0.410 120.776 120.300 0.109 0.000 2.181 43 Y HA -0.228 4.323 4.550 0.001 0.000 0.288 43 Y C 2.712 178.643 175.900 0.051 0.000 1.146 43 Y CA 1.416 59.572 58.100 0.094 0.000 1.164 43 Y CB -1.034 37.441 38.460 0.026 0.000 0.982 43 Y HN 0.339 nan 8.280 nan 0.000 0.515 44 K N 0.615 121.112 120.400 0.163 0.000 2.063 44 K HA -0.248 4.072 4.320 0.001 0.000 0.208 44 K C 2.117 178.729 176.600 0.019 0.000 1.048 44 K CA 1.833 58.155 56.287 0.058 0.000 0.928 44 K CB -0.192 32.315 32.500 0.012 0.000 0.713 44 K HN 0.357 nan 8.250 nan 0.000 0.442 45 E N 0.399 120.597 120.200 -0.004 0.000 2.110 45 E HA -0.179 4.172 4.350 0.001 0.000 0.193 45 E C 1.979 178.508 176.600 -0.118 0.000 0.988 45 E CA 1.250 57.555 56.400 -0.157 0.000 0.804 45 E CB -0.031 29.496 29.700 -0.288 0.000 0.745 45 E HN 0.381 nan 8.360 nan 0.000 0.458 46 I N 0.431 121.098 120.570 0.161 0.000 2.252 46 I HA -0.261 3.910 4.170 0.001 0.000 0.245 46 I C 2.581 178.781 176.117 0.138 0.000 1.102 46 I CA 0.940 62.428 61.300 0.313 0.000 1.385 46 I CB -0.254 38.032 38.000 0.477 0.000 1.064 46 I HN 0.049 nan 8.210 nan 0.000 0.414 47 R N 0.863 121.421 120.500 0.097 0.000 2.105 47 R HA -0.190 4.150 4.340 0.001 0.000 0.239 47 R C 1.657 177.941 176.300 -0.026 0.000 1.135 47 R CA 1.447 57.563 56.100 0.027 0.000 0.967 47 R CB -0.333 29.975 30.300 0.014 0.000 0.861 47 R HN 0.498 nan 8.270 nan 0.000 0.442 48 E N 0.465 120.641 120.200 -0.039 0.000 2.489 48 E HA -0.007 4.343 4.350 0.001 0.000 0.193 48 E C 0.444 177.003 176.600 -0.068 0.000 1.057 48 E CA 0.004 56.363 56.400 -0.068 0.000 0.866 48 E CB 0.469 30.123 29.700 -0.075 0.000 0.916 48 E HN 0.234 nan 8.360 nan 0.000 0.500 49 S N -0.767 114.912 115.700 -0.035 0.000 2.719 49 S HA 0.194 4.664 4.470 0.001 0.000 0.285 49 S C 0.470 175.085 174.600 0.026 0.000 1.137 49 S CA -0.651 57.592 58.200 0.072 0.000 1.012 49 S CB 0.738 64.084 63.200 0.244 0.000 1.134 49 S HN 0.078 nan 8.310 nan 0.000 0.544 50 H N -0.407 118.678 119.070 0.026 0.000 2.529 50 H HA 0.457 5.014 4.556 0.001 0.000 0.277 50 H C -0.178 175.094 175.328 -0.092 0.000 1.004 50 H CA -0.283 55.746 56.048 -0.031 0.000 1.167 50 H CB -0.477 29.278 29.762 -0.013 0.000 1.445 50 H HN 0.276 nan 8.280 nan 0.000 0.554 51 L N 0.842 122.042 121.223 -0.038 0.000 2.483 51 L HA 0.043 4.383 4.340 0.001 0.000 0.276 51 L C 0.180 176.756 176.870 -0.489 0.000 1.213 51 L CA 0.321 54.996 54.840 -0.275 0.000 0.843 51 L CB 0.377 42.191 42.059 -0.407 0.000 1.107 51 L HN 0.223 nan 8.230 nan 0.000 0.487 52 D N 1.255 121.357 120.400 -0.498 0.000 2.542 52 D HA 0.247 4.887 4.640 0.001 0.000 0.252 52 D C -0.297 175.782 176.300 -0.369 0.000 1.222 52 D CA -0.448 53.308 54.000 -0.407 0.000 0.895 52 D CB 0.899 41.586 40.800 -0.189 0.000 1.207 52 D HN 0.176 nan 8.370 nan 0.000 0.558 53 F N 1.611 121.377 119.950 -0.306 0.000 2.660 53 F HA 0.088 4.615 4.527 0.001 0.000 0.302 53 F C 2.385 177.992 175.800 -0.321 0.000 1.103 53 F CA -0.081 57.623 58.000 -0.493 0.000 1.340 53 F CB -0.379 37.854 39.000 -1.278 0.000 1.048 53 F HN 0.349 nan 8.300 nan 0.000 0.551 54 S N -1.304 114.365 115.700 -0.051 0.000 2.469 54 S HA -0.188 4.283 4.470 0.001 0.000 0.238 54 S C 1.355 175.958 174.600 0.006 0.000 0.998 54 S CA 1.429 59.612 58.200 -0.028 0.000 0.957 54 S CB -0.242 62.935 63.200 -0.038 0.000 0.764 54 S HN 0.306 nan 8.310 nan 0.000 0.514 55 D N 0.173 120.588 120.400 0.025 0.000 2.462 55 D HA 0.387 5.027 4.640 0.001 0.000 0.221 55 D C -0.130 176.218 176.300 0.079 0.000 1.173 55 D CA -0.119 53.907 54.000 0.044 0.000 0.831 55 D CB 0.127 40.949 40.800 0.037 0.000 1.001 55 D HN 0.404 nan 8.370 nan 0.000 0.499 56 M N -0.229 119.437 119.600 0.110 0.000 2.664 56 M HA 0.462 4.943 4.480 0.001 0.000 0.314 56 M C -0.795 175.653 176.300 0.248 0.000 1.200 56 M CA -1.136 54.276 55.300 0.187 0.000 0.916 56 M CB 2.822 35.565 32.600 0.239 0.000 1.717 56 M HN -0.374 nan 8.290 nan 0.000 0.470 57 V N 0.957 120.961 119.914 0.150 0.000 2.581 57 V HA 0.608 4.729 4.120 0.001 0.000 0.303 57 V C -0.319 175.640 176.094 -0.225 0.000 1.041 57 V CA -0.603 61.658 62.300 -0.064 0.000 0.907 57 V CB 1.937 33.602 31.823 -0.262 0.000 0.994 57 V HN 0.981 nan 8.190 nan 0.000 0.442 58 S N 4.859 120.179 115.700 -0.633 0.000 2.568 58 S HA 0.857 5.328 4.470 0.001 0.000 0.302 58 S C -0.938 173.484 174.600 -0.297 0.000 1.082 58 S CA -0.701 57.055 58.200 -0.742 0.000 1.009 58 S CB 1.756 64.075 63.200 -1.468 0.000 1.069 58 S HN 0.496 nan 8.310 nan 0.000 0.500 59 I N 2.207 122.686 120.570 -0.153 0.000 2.478 59 I HA 0.377 4.548 4.170 0.001 0.000 0.287 59 I C -0.331 175.820 176.117 0.056 0.000 1.042 59 I CA -0.642 60.661 61.300 0.005 0.000 1.067 59 I CB 1.956 39.921 38.000 -0.058 0.000 1.233 59 I HN 0.668 nan 8.210 nan 0.000 0.431 60 N N 4.697 123.494 118.700 0.162 0.000 2.482 60 N HA 0.442 5.183 4.740 0.001 0.000 0.279 60 N C 0.782 176.374 175.510 0.135 0.000 1.182 60 N CA -0.503 52.617 53.050 0.117 0.000 0.969 60 N CB 2.301 40.852 38.487 0.108 0.000 1.201 60 N HN 0.523 nan 8.380 nan 0.000 0.523 61 L N -0.062 121.159 121.223 -0.004 0.000 2.179 61 L HA 0.066 4.407 4.340 0.001 0.000 0.208 61 L C 0.040 176.866 176.870 -0.073 0.000 1.096 61 L CA 1.038 55.867 54.840 -0.018 0.000 0.779 61 L CB -0.050 41.943 42.059 -0.111 0.000 0.922 61 L HN 0.414 nan 8.230 nan 0.000 0.443 62 D N -1.206 119.108 120.400 -0.143 0.000 2.596 62 D HA 0.475 5.115 4.640 0.001 0.000 0.234 62 D C -1.031 175.277 176.300 0.013 0.000 1.181 62 D CA -0.320 53.625 54.000 -0.091 0.000 0.856 62 D CB 2.890 43.647 40.800 -0.071 0.000 1.498 62 D HN -0.214 nan 8.370 nan 0.000 0.446 63 E N -0.041 120.181 120.200 0.037 0.000 2.366 63 E HA 0.326 4.677 4.350 0.001 0.000 0.278 63 E C -1.759 174.844 176.600 0.006 0.000 0.923 63 E CA -0.573 55.890 56.400 0.106 0.000 0.761 63 E CB 1.097 30.848 29.700 0.084 0.000 1.231 63 E HN 0.207 nan 8.360 nan 0.000 0.443 64 Y N 1.197 121.562 120.300 0.108 0.000 2.425 64 Y HA 0.223 4.773 4.550 0.001 0.000 0.331 64 Y C 0.399 176.284 175.900 -0.026 0.000 1.157 64 Y CA -0.268 57.829 58.100 -0.006 0.000 1.372 64 Y CB 0.712 39.140 38.460 -0.053 0.000 1.253 64 Y HN 0.208 nan 8.280 nan 0.000 0.536 65 V N 3.323 123.302 119.914 0.108 0.000 2.521 65 V HA 0.312 4.433 4.120 0.001 0.000 0.286 65 V C 0.987 177.095 176.094 0.025 0.000 1.034 65 V CA 1.205 63.526 62.300 0.037 0.000 1.045 65 V CB 0.357 32.175 31.823 -0.008 0.000 0.974 65 V HN 1.100 nan 8.190 nan 0.000 0.480 66 G N 4.261 113.073 108.800 0.021 0.000 2.195 66 G HA2 -0.177 3.783 3.960 0.001 0.000 0.224 66 G HA3 -0.177 3.783 3.960 0.001 0.000 0.224 66 G C -0.120 174.796 174.900 0.027 0.000 0.990 66 G CA -0.164 44.939 45.100 0.004 0.000 0.639 66 G HN 0.543 nan 8.290 nan 0.000 0.514 67 L N 2.238 123.501 121.223 0.065 0.000 2.317 67 L HA 0.637 4.977 4.340 0.001 0.000 0.281 67 L C 1.205 178.125 176.870 0.083 0.000 1.024 67 L CA -0.373 54.519 54.840 0.087 0.000 0.810 67 L CB 1.786 43.924 42.059 0.131 0.000 1.240 67 L HN 0.380 nan 8.230 nan 0.000 0.427 68 S N 1.688 117.430 115.700 0.070 0.000 2.624 68 S HA 0.309 4.779 4.470 0.001 0.000 0.263 68 S C 1.156 175.813 174.600 0.095 0.000 1.287 68 S CA -0.023 58.219 58.200 0.070 0.000 0.990 68 S CB 1.568 64.800 63.200 0.053 0.000 0.950 68 S HN 0.708 nan 8.310 nan 0.000 0.561 69 A N 0.657 123.540 122.820 0.106 0.000 2.019 69 A HA -0.047 4.274 4.320 0.001 0.000 0.219 69 A C 1.602 179.286 177.584 0.165 0.000 1.164 69 A CA 1.487 53.610 52.037 0.144 0.000 0.644 69 A CB -0.807 18.274 19.000 0.135 0.000 0.805 69 A HN 0.862 nan 8.150 nan 0.000 0.449 70 D N 0.225 120.696 120.400 0.119 0.000 2.347 70 D HA -0.022 4.619 4.640 0.001 0.000 0.213 70 D C 0.268 176.574 176.300 0.011 0.000 0.985 70 D CA 0.203 54.270 54.000 0.111 0.000 0.879 70 D CB -0.185 40.660 40.800 0.074 0.000 0.919 70 D HN 0.418 nan 8.370 nan 0.000 0.526 71 D N 1.330 121.728 120.400 -0.003 0.000 2.425 71 D HA -0.040 4.600 4.640 0.001 0.000 0.247 71 D C 1.016 177.163 176.300 -0.255 0.000 1.147 71 D CA 0.057 54.001 54.000 -0.094 0.000 0.879 71 D CB 0.970 41.767 40.800 -0.005 0.000 1.179 71 D HN -0.051 nan 8.370 nan 0.000 0.456 72 K N 2.380 122.485 120.400 -0.491 0.000 2.362 72 K HA -0.107 4.214 4.320 0.001 0.000 0.200 72 K C 1.217 177.579 176.600 -0.397 0.000 1.046 72 K CA 0.584 56.349 56.287 -0.869 0.000 0.952 72 K CB 0.313 32.355 32.500 -0.764 0.000 0.753 72 K HN 0.421 nan 8.250 nan 0.000 0.466 73 Q N 0.516 120.153 119.800 -0.271 0.000 2.360 73 Q HA 0.026 4.367 4.340 0.001 0.000 0.202 73 Q C 0.704 176.681 176.000 -0.039 0.000 0.915 73 Q CA 0.152 55.829 55.803 -0.209 0.000 0.943 73 Q CB 0.472 29.032 28.738 -0.296 0.000 1.064 73 Q HN 0.241 nan 8.270 nan 0.000 0.511 74 S N -0.882 114.852 115.700 0.057 0.000 2.603 74 S HA 0.174 4.644 4.470 0.001 0.000 0.268 74 S C 0.728 175.430 174.600 0.169 0.000 1.317 74 S CA -0.476 57.812 58.200 0.147 0.000 1.012 74 S CB 0.489 63.798 63.200 0.181 0.000 0.926 74 S HN 0.089 nan 8.310 nan 0.000 0.539 75 Y N 1.086 121.529 120.300 0.237 0.000 2.314 75 Y HA 0.097 4.647 4.550 0.001 0.000 0.293 75 Y C 2.728 178.753 175.900 0.210 0.000 1.129 75 Y CA 0.703 58.898 58.100 0.158 0.000 1.201 75 Y CB -1.266 37.191 38.460 -0.005 0.000 0.999 75 Y HN 0.870 nan 8.280 nan 0.000 0.541 76 A N -0.520 122.502 122.820 0.336 0.000 1.883 76 A HA -0.296 4.024 4.320 0.001 0.000 0.217 76 A C 2.109 179.847 177.584 0.257 0.000 1.186 76 A CA 1.967 54.173 52.037 0.283 0.000 0.624 76 A CB -1.363 17.784 19.000 0.246 0.000 0.822 76 A HN 0.560 nan 8.150 nan 0.000 0.444 77 Y N -1.105 119.287 120.300 0.153 0.000 2.200 77 Y HA -0.154 4.396 4.550 0.001 0.000 0.290 77 Y C 2.012 177.968 175.900 0.094 0.000 1.137 77 Y CA 1.789 59.949 58.100 0.100 0.000 1.163 77 Y CB -0.484 38.019 38.460 0.073 0.000 0.988 77 Y HN 0.352 nan 8.280 nan 0.000 0.518 78 F N 0.069 120.093 119.950 0.123 0.000 2.091 78 F HA -0.339 4.188 4.527 0.001 0.000 0.299 78 F C 2.003 177.712 175.800 -0.152 0.000 1.103 78 F CA 1.943 59.962 58.000 0.031 0.000 1.228 78 F CB -0.297 38.814 39.000 0.185 0.000 0.984 78 F HN 0.036 nan 8.300 nan 0.000 0.477 79 M N 0.438 120.021 119.600 -0.029 0.000 2.175 79 M HA -0.152 4.329 4.480 0.001 0.000 0.264 79 M C 2.205 178.010 176.300 -0.825 0.000 1.063 79 M CA 1.464 56.427 55.300 -0.563 0.000 1.119 79 M CB -1.293 30.912 32.600 -0.659 0.000 1.377 79 M HN 0.233 nan 8.290 nan 0.000 0.415 80 K N 0.010 120.154 120.400 -0.426 0.000 2.002 80 K HA -0.193 4.128 4.320 0.001 0.000 0.209 80 K C 2.012 178.403 176.600 -0.347 0.000 1.048 80 K CA 1.268 57.402 56.287 -0.255 0.000 0.930 80 K CB 0.118 32.526 32.500 -0.154 0.000 0.714 80 K HN 0.221 nan 8.250 nan 0.000 0.438 81 Q N 0.440 119.945 119.800 -0.492 0.000 2.079 81 Q HA -0.085 4.255 4.340 0.001 0.000 0.200 81 Q C 1.671 177.454 176.000 -0.362 0.000 0.974 81 Q CA 1.235 56.776 55.803 -0.438 0.000 0.840 81 Q CB -0.250 28.186 28.738 -0.502 0.000 0.898 81 Q HN 0.446 nan 8.270 nan 0.000 0.430 82 N N -0.575 117.832 118.700 -0.488 0.000 2.392 82 N HA 0.004 4.744 4.740 0.001 0.000 0.177 82 N C 1.236 176.552 175.510 -0.324 0.000 1.066 82 N CA 0.393 53.198 53.050 -0.408 0.000 0.895 82 N CB 0.682 38.823 38.487 -0.577 0.000 0.988 82 N HN 0.122 nan 8.380 nan 0.000 0.457 83 L N -1.797 119.185 121.223 -0.402 0.000 2.186 83 L HA 0.252 4.593 4.340 0.001 0.000 0.182 83 L C 0.727 177.616 176.870 0.031 0.000 1.190 83 L CA 0.432 55.118 54.840 -0.257 0.000 1.051 83 L CB -0.525 41.213 42.059 -0.534 0.000 2.162 83 L HN -0.257 nan 8.230 nan 0.000 0.494 84 F N 0.907 120.836 119.950 -0.035 0.000 2.259 84 F HA 0.208 4.735 4.527 0.001 0.000 0.298 84 F C 2.560 178.366 175.800 0.010 0.000 1.088 84 F CA 0.829 58.857 58.000 0.047 0.000 1.358 84 F CB -1.627 37.399 39.000 0.043 0.000 1.040 84 F HN 0.201 nan 8.300 nan 0.000 0.505 85 A N 0.229 123.124 122.820 0.125 0.000 1.908 85 A HA -0.054 4.267 4.320 0.001 0.000 0.218 85 A C 2.464 180.070 177.584 0.037 0.000 1.181 85 A CA 2.075 54.141 52.037 0.049 0.000 0.627 85 A CB -1.113 17.872 19.000 -0.025 0.000 0.818 85 A HN 0.291 nan 8.150 nan 0.000 0.445 86 A N -1.814 121.024 122.820 0.030 0.000 1.935 86 A HA 0.144 4.465 4.320 0.001 0.000 0.214 86 A C 1.002 178.598 177.584 0.019 0.000 1.178 86 A CA 0.872 52.914 52.037 0.009 0.000 0.640 86 A CB 0.151 19.147 19.000 -0.008 0.000 0.825 86 A HN 0.192 nan 8.150 nan 0.000 0.447 87 K N 0.776 121.232 120.400 0.093 0.000 2.753 87 K HA 0.306 4.627 4.320 0.001 0.000 0.185 87 K C -3.176 173.554 176.600 0.217 0.000 1.071 87 K CA -1.979 54.363 56.287 0.092 0.000 0.999 87 K CB 1.489 34.043 32.500 0.089 0.000 1.244 87 K HN 0.265 nan 8.250 nan 0.000 0.594 88 P HA 0.190 nan 4.420 nan 0.000 0.275 88 P C -0.332 176.973 177.300 0.008 0.000 1.228 88 P CA -0.213 62.950 63.100 0.105 0.000 0.786 88 P CB 0.567 32.292 31.700 0.041 0.000 0.927 89 F N 0.920 120.788 119.950 -0.137 0.000 2.380 89 F HA 0.307 4.834 4.527 0.001 0.000 0.321 89 F C 2.319 178.030 175.800 -0.148 0.000 1.103 89 F CA -0.429 57.490 58.000 -0.136 0.000 1.067 89 F CB 0.783 39.587 39.000 -0.328 0.000 1.265 89 F HN 0.314 nan 8.300 nan 0.000 0.517 90 K N 0.466 120.911 120.400 0.074 0.000 2.044 90 K HA -0.192 4.129 4.320 0.001 0.000 0.210 90 K C 0.061 176.614 176.600 -0.079 0.000 1.049 90 K CA 1.712 57.998 56.287 -0.003 0.000 0.927 90 K CB 0.113 32.619 32.500 0.010 0.000 0.713 90 K HN 0.446 nan 8.250 nan 0.000 0.443 91 K N -0.354 119.961 120.400 -0.142 0.000 2.525 91 K HA 0.242 4.563 4.320 0.001 0.000 0.254 91 K C -1.960 174.346 176.600 -0.491 0.000 0.934 91 K CA -0.440 55.636 56.287 -0.352 0.000 0.802 91 K CB 2.394 34.626 32.500 -0.447 0.000 1.295 91 K HN -0.069 nan 8.250 nan 0.000 0.433 92 S N 2.962 118.298 115.700 -0.608 0.000 2.552 92 S HA 0.490 4.960 4.470 0.001 0.000 0.314 92 S C -1.441 172.885 174.600 -0.458 0.000 1.099 92 S CA -0.515 57.297 58.200 -0.647 0.000 1.070 92 S CB 0.257 62.847 63.200 -1.016 0.000 0.998 92 S HN 0.427 nan 8.310 nan 0.000 0.474 93 Y N 2.461 122.677 120.300 -0.139 0.000 2.342 93 Y HA 0.687 5.237 4.550 0.001 0.000 0.334 93 Y C -0.170 175.853 175.900 0.206 0.000 1.067 93 Y CA -0.789 57.342 58.100 0.053 0.000 1.128 93 Y CB 0.909 39.364 38.460 -0.008 0.000 1.200 93 Y HN 0.433 nan 8.280 nan 0.000 0.464 94 L N 4.264 125.753 121.223 0.444 0.000 2.393 94 L HA 0.621 4.961 4.340 0.001 0.000 0.260 94 L C -2.566 174.471 176.870 0.279 0.000 1.002 94 L CA -2.155 52.894 54.840 0.348 0.000 0.818 94 L CB 1.833 44.031 42.059 0.233 0.000 1.369 94 L HN 0.406 nan 8.230 nan 0.000 0.412 95 P HA 0.050 nan 4.420 nan 0.000 0.268 95 P C -0.984 176.332 177.300 0.027 0.000 1.208 95 P CA -0.238 62.754 63.100 -0.179 0.000 0.777 95 P CB 0.333 31.789 31.700 -0.406 0.000 0.875 96 N N 1.337 120.068 118.700 0.053 0.000 2.439 96 N HA 0.104 4.844 4.740 0.001 0.000 0.243 96 N C 1.479 177.005 175.510 0.025 0.000 1.088 96 N CA 0.114 53.191 53.050 0.045 0.000 0.940 96 N CB -0.238 38.255 38.487 0.011 0.000 1.180 96 N HN 0.458 nan 8.380 nan 0.000 0.505 97 G N 2.744 111.569 108.800 0.043 0.000 2.470 97 G HA2 -0.136 3.824 3.960 0.001 0.000 0.220 97 G HA3 -0.136 3.824 3.960 0.001 0.000 0.220 97 G C 1.057 175.974 174.900 0.029 0.000 1.121 97 G CA 0.426 45.552 45.100 0.042 0.000 0.766 97 G HN 0.626 nan 8.290 nan 0.000 0.553 98 L N 0.896 122.135 121.223 0.026 0.000 2.629 98 L HA 0.357 4.697 4.340 0.001 0.000 0.230 98 L C 1.538 178.410 176.870 0.004 0.000 1.151 98 L CA -0.605 54.244 54.840 0.016 0.000 0.924 98 L CB -0.148 41.922 42.059 0.020 0.000 1.137 98 L HN 0.167 nan 8.230 nan 0.000 0.457 99 A N 0.375 123.195 122.820 0.000 0.000 2.540 99 A HA 0.304 4.624 4.320 0.001 0.000 0.239 99 A C 1.495 179.076 177.584 -0.005 0.000 1.061 99 A CA 0.710 52.742 52.037 -0.008 0.000 0.758 99 A CB 0.509 19.505 19.000 -0.007 0.000 0.991 99 A HN 0.400 nan 8.150 nan 0.000 0.502 100 A N 1.594 124.410 122.820 -0.007 0.000 1.969 100 A HA 0.039 4.359 4.320 0.001 0.000 0.218 100 A C 0.946 178.530 177.584 0.000 0.000 1.169 100 A CA 1.672 53.707 52.037 -0.003 0.000 0.635 100 A CB -0.013 18.985 19.000 -0.004 0.000 0.810 100 A HN 0.797 nan 8.150 nan 0.000 0.445 101 D N -0.573 119.829 120.400 0.003 0.000 2.440 101 D HA 0.426 5.066 4.640 0.001 0.000 0.252 101 D C 0.701 177.010 176.300 0.016 0.000 1.180 101 D CA -0.387 53.619 54.000 0.010 0.000 0.894 101 D CB 0.873 41.681 40.800 0.014 0.000 1.111 101 D HN 0.135 nan 8.370 nan 0.000 0.544 102 L N 2.565 123.797 121.223 0.014 0.000 2.191 102 L HA -0.092 4.248 4.340 0.001 0.000 0.212 102 L C 2.469 179.361 176.870 0.036 0.000 1.103 102 L CA 1.246 56.097 54.840 0.019 0.000 0.769 102 L CB -0.226 41.837 42.059 0.008 0.000 0.908 102 L HN 0.412 nan 8.230 nan 0.000 0.438 103 A N 0.062 122.904 122.820 0.036 0.000 1.930 103 A HA -0.171 4.149 4.320 0.001 0.000 0.217 103 A C 2.351 179.974 177.584 0.064 0.000 1.175 103 A CA 1.337 53.403 52.037 0.048 0.000 0.627 103 A CB -0.255 18.767 19.000 0.038 0.000 0.815 103 A HN 0.294 nan 8.150 nan 0.000 0.443 104 K N -0.695 119.740 120.400 0.059 0.000 2.148 104 K HA -0.164 4.156 4.320 0.001 0.000 0.204 104 K C 2.038 178.711 176.600 0.121 0.000 1.050 104 K CA 1.475 57.809 56.287 0.077 0.000 0.942 104 K CB -0.031 32.499 32.500 0.052 0.000 0.724 104 K HN 0.491 nan 8.250 nan 0.000 0.446 105 E N 0.577 120.838 120.200 0.100 0.000 2.107 105 E HA -0.126 4.224 4.350 0.001 0.000 0.191 105 E C 1.835 178.565 176.600 0.216 0.000 0.982 105 E CA 1.878 58.365 56.400 0.146 0.000 0.809 105 E CB -0.159 29.584 29.700 0.072 0.000 0.756 105 E HN 0.344 nan 8.360 nan 0.000 0.459 106 T N -1.280 113.360 114.554 0.144 0.000 2.821 106 T HA -0.093 4.258 4.350 0.001 0.000 0.267 106 T C 1.621 176.425 174.700 0.174 0.000 1.046 106 T CA 1.069 63.260 62.100 0.150 0.000 1.139 106 T CB -0.273 68.659 68.868 0.108 0.000 0.871 106 T HN 0.060 nan 8.240 nan 0.000 0.454 107 E N 0.542 120.832 120.200 0.151 0.000 2.051 107 E HA -0.109 4.241 4.350 0.001 0.000 0.192 107 E C 1.883 178.569 176.600 0.143 0.000 0.991 107 E CA 1.283 57.757 56.400 0.124 0.000 0.799 107 E CB -0.543 29.218 29.700 0.102 0.000 0.748 107 E HN 0.735 nan 8.360 nan 0.000 0.449 108 Y N 0.547 120.897 120.300 0.083 0.000 2.114 108 Y HA -0.336 4.215 4.550 0.001 0.000 0.282 108 Y C 2.287 178.243 175.900 0.092 0.000 1.165 108 Y CA 1.813 59.964 58.100 0.084 0.000 1.148 108 Y CB -0.607 37.920 38.460 0.111 0.000 0.972 108 Y HN 0.019 nan 8.280 nan 0.000 0.504 109 Y N 1.199 121.496 120.300 -0.006 0.000 2.200 109 Y HA -0.199 4.351 4.550 0.001 0.000 0.290 109 Y C 2.250 178.050 175.900 -0.167 0.000 1.137 109 Y CA 1.972 59.996 58.100 -0.126 0.000 1.163 109 Y CB -0.596 37.891 38.460 0.046 0.000 0.988 109 Y HN 0.218 nan 8.280 nan 0.000 0.518 110 D N -0.310 120.101 120.400 0.020 0.000 2.149 110 D HA -0.213 4.427 4.640 0.001 0.000 0.198 110 D C 2.044 178.255 176.300 -0.149 0.000 0.990 110 D CA 1.565 55.540 54.000 -0.041 0.000 0.839 110 D CB -0.329 40.480 40.800 0.016 0.000 0.948 110 D HN 0.508 nan 8.370 nan 0.000 0.460 111 Q N -0.239 119.447 119.800 -0.189 0.000 2.084 111 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 111 Q C 2.232 178.026 176.000 -0.344 0.000 0.978 111 Q CA 0.619 56.286 55.803 -0.226 0.000 0.844 111 Q CB 0.108 28.726 28.738 -0.199 0.000 0.898 111 Q HN 0.273 nan 8.270 nan 0.000 0.426 112 I N 0.723 120.963 120.570 -0.549 0.000 2.226 112 I HA -0.245 3.925 4.170 0.001 0.000 0.245 112 I C 2.213 178.069 176.117 -0.435 0.000 1.100 112 I CA 1.399 62.316 61.300 -0.638 0.000 1.374 112 I CB -0.898 36.446 38.000 -1.093 0.000 1.057 112 I HN 0.283 nan 8.210 nan 0.000 0.413 113 L N 0.497 121.479 121.223 -0.401 0.000 2.083 113 L HA -0.172 4.168 4.340 0.001 0.000 0.209 113 L C 2.751 179.520 176.870 -0.167 0.000 1.083 113 L CA 1.276 55.969 54.840 -0.245 0.000 0.752 113 L CB -0.622 41.328 42.059 -0.182 0.000 0.899 113 L HN 0.179 nan 8.230 nan 0.000 0.433 114 A N -0.629 122.085 122.820 -0.177 0.000 1.930 114 A HA -0.262 4.059 4.320 0.001 0.000 0.217 114 A C 2.264 179.728 177.584 -0.200 0.000 1.175 114 A CA 1.700 53.647 52.037 -0.151 0.000 0.627 114 A CB -0.473 18.448 19.000 -0.131 0.000 0.815 114 A HN 0.489 nan 8.150 nan 0.000 0.443 115 Q N -1.980 117.646 119.800 -0.290 0.000 2.123 115 Q HA -0.107 4.233 4.340 0.001 0.000 0.199 115 Q C -0.429 175.172 176.000 -0.665 0.000 0.966 115 Q CA 1.033 56.546 55.803 -0.483 0.000 0.845 115 Q CB 0.021 28.410 28.738 -0.582 0.000 0.907 115 Q HN 0.687 nan 8.270 nan 0.000 0.439 116 Y N 0.876 121.073 120.300 -0.173 0.000 2.658 116 Y HA 0.390 4.941 4.550 0.001 0.000 0.362 116 Y C -2.278 173.553 175.900 -0.116 0.000 1.017 116 Y CA -3.122 54.901 58.100 -0.128 0.000 1.134 116 Y CB 0.835 39.209 38.460 -0.143 0.000 1.144 116 Y HN 0.138 nan 8.280 nan 0.000 0.655 117 P HA -0.010 nan 4.420 nan 0.000 0.264 117 P C 0.188 177.507 177.300 0.031 0.000 1.183 117 P CA 0.469 63.568 63.100 -0.001 0.000 0.763 117 P CB 0.981 32.674 31.700 -0.013 0.000 0.807 118 I N 3.373 123.955 120.570 0.021 0.000 2.496 118 I HA -0.001 4.170 4.170 0.001 0.000 0.285 118 I C 1.423 177.565 176.117 0.041 0.000 1.080 118 I CA 0.318 61.635 61.300 0.028 0.000 1.404 118 I CB 0.483 38.491 38.000 0.013 0.000 1.403 118 I HN 0.321 nan 8.210 nan 0.000 0.539 119 D N 4.794 125.224 120.400 0.050 0.000 2.162 119 D HA 0.060 4.700 4.640 0.001 0.000 0.205 119 D C 0.093 176.424 176.300 0.053 0.000 0.964 119 D CA 1.254 55.288 54.000 0.056 0.000 0.847 119 D CB 0.456 41.296 40.800 0.067 0.000 0.988 119 D HN 0.171 nan 8.370 nan 0.000 0.480 120 L N 0.940 122.192 121.223 0.047 0.000 2.439 120 L HA 0.302 4.642 4.340 0.001 0.000 0.270 120 L C -1.304 175.581 176.870 0.026 0.000 0.972 120 L CA -0.625 54.237 54.840 0.037 0.000 0.836 120 L CB 2.142 44.231 42.059 0.050 0.000 1.255 120 L HN -0.313 nan 8.230 nan 0.000 0.404 121 Q N 4.600 124.402 119.800 0.003 0.000 2.290 121 Q HA 0.577 4.917 4.340 0.001 0.000 0.259 121 Q C -1.251 174.742 176.000 -0.011 0.000 0.941 121 Q CA -0.394 55.405 55.803 -0.007 0.000 0.912 121 Q CB 1.143 29.863 28.738 -0.029 0.000 1.244 121 Q HN 0.599 nan 8.270 nan 0.000 0.441 122 I N 4.875 125.453 120.570 0.015 0.000 2.395 122 I HA 0.357 4.527 4.170 0.001 0.000 0.289 122 I C -0.563 175.541 176.117 -0.022 0.000 1.023 122 I CA -0.573 60.734 61.300 0.012 0.000 1.350 122 I CB 0.627 38.668 38.000 0.068 0.000 1.409 122 I HN 0.624 nan 8.210 nan 0.000 0.507 123 L N 4.913 126.102 121.223 -0.057 0.000 2.434 123 L HA 0.815 5.156 4.340 0.001 0.000 0.260 123 L C 0.060 176.865 176.870 -0.109 0.000 0.983 123 L CA -0.133 54.658 54.840 -0.081 0.000 0.820 123 L CB 2.118 44.123 42.059 -0.090 0.000 1.361 123 L HN 0.679 nan 8.230 nan 0.000 0.410 124 G N 2.318 111.047 108.800 -0.119 0.000 2.705 124 G HA2 0.681 4.641 3.960 0.001 0.000 0.299 124 G HA3 0.681 4.641 3.960 0.001 0.000 0.299 124 G C -1.480 173.325 174.900 -0.158 0.000 1.315 124 G CA -0.498 44.512 45.100 -0.149 0.000 1.045 124 G HN 0.681 nan 8.290 nan 0.000 0.517 125 I N -0.319 120.136 120.570 -0.193 0.000 2.647 125 I HA 0.632 4.803 4.170 0.001 0.000 0.295 125 I C 0.618 176.533 176.117 -0.337 0.000 1.078 125 I CA -0.882 60.279 61.300 -0.232 0.000 1.048 125 I CB 1.867 39.756 38.000 -0.185 0.000 1.239 125 I HN 0.674 nan 8.210 nan 0.000 0.421 126 G N 4.851 113.265 108.800 -0.644 0.000 2.572 126 G HA2 0.251 4.211 3.960 0.001 0.000 0.261 126 G HA3 0.251 4.211 3.960 0.001 0.000 0.261 126 G C 0.487 175.173 174.900 -0.356 0.000 1.197 126 G CA -0.474 44.073 45.100 -0.923 0.000 0.870 126 G HN 0.804 nan 8.290 nan 0.000 0.548 127 R N 0.159 120.566 120.500 -0.155 0.000 2.127 127 R HA -0.125 4.216 4.340 0.001 0.000 0.238 127 R C 1.425 177.707 176.300 -0.030 0.000 1.134 127 R CA 1.525 57.595 56.100 -0.051 0.000 0.975 127 R CB 0.003 30.312 30.300 0.014 0.000 0.865 127 R HN 0.656 nan 8.270 nan 0.000 0.447 128 N N -0.103 118.596 118.700 -0.001 0.000 2.276 128 N HA 0.117 4.858 4.740 0.001 0.000 0.212 128 N C 0.191 175.712 175.510 0.017 0.000 1.127 128 N CA 0.583 53.657 53.050 0.039 0.000 0.834 128 N CB 0.979 39.531 38.487 0.107 0.000 1.014 128 N HN 0.142 nan 8.380 nan 0.000 0.491 129 A N -0.045 122.733 122.820 -0.071 0.000 2.952 129 A HA -0.255 4.065 4.320 0.001 0.000 0.252 129 A C 0.445 178.014 177.584 -0.024 0.000 1.323 129 A CA 0.889 52.886 52.037 -0.066 0.000 0.957 129 A CB -3.223 15.774 19.000 -0.005 0.000 1.130 129 A HN 0.883 nan 8.150 nan 0.000 0.799 130 H N -0.807 118.277 119.070 0.023 0.000 2.852 130 H HA 0.521 5.077 4.556 0.001 0.000 0.362 130 H C -0.260 175.070 175.328 0.004 0.000 1.122 130 H CA 0.205 56.271 56.048 0.030 0.000 1.419 130 H CB 0.673 30.461 29.762 0.043 0.000 1.401 130 H HN 0.307 nan 8.280 nan 0.000 0.609 131 I N 2.449 123.142 120.570 0.204 0.000 2.439 131 I HA 0.219 4.389 4.170 0.001 0.000 0.285 131 I C 1.256 177.439 176.117 0.110 0.000 1.021 131 I CA 0.801 62.161 61.300 0.099 0.000 1.091 131 I CB 0.674 38.710 38.000 0.061 0.000 1.242 131 I HN 1.141 nan 8.210 nan 0.000 0.439 132 G N 6.896 115.716 108.800 0.034 0.000 2.574 132 G HA2 -0.341 3.619 3.960 0.001 0.000 0.286 132 G HA3 -0.341 3.619 3.960 0.001 0.000 0.286 132 G C 0.169 174.978 174.900 -0.152 0.000 1.212 132 G CA 0.250 45.275 45.100 -0.125 0.000 0.979 132 G HN 0.413 nan 8.290 nan 0.000 0.557 133 F N 3.017 122.924 119.950 -0.071 0.000 2.645 133 F HA 0.313 4.841 4.527 0.001 0.000 0.300 133 F C 1.325 177.092 175.800 -0.055 0.000 1.115 133 F CA -0.539 57.390 58.000 -0.119 0.000 1.355 133 F CB 0.070 38.984 39.000 -0.144 0.000 1.026 133 F HN 0.131 nan 8.300 nan 0.000 0.536 134 N N 2.065 120.870 118.700 0.175 0.000 2.415 134 N HA 0.052 4.793 4.740 0.001 0.000 0.246 134 N C 0.199 175.809 175.510 0.166 0.000 1.078 134 N CA 0.072 53.236 53.050 0.189 0.000 0.942 134 N CB 0.864 39.468 38.487 0.195 0.000 1.140 134 N HN 0.178 nan 8.380 nan 0.000 0.501 135 E N 1.845 122.123 120.200 0.130 0.000 2.312 135 E HA 0.353 4.704 4.350 0.001 0.000 0.259 135 E C -2.186 174.465 176.600 0.086 0.000 1.122 135 E CA -1.848 54.619 56.400 0.112 0.000 0.922 135 E CB 0.380 30.122 29.700 0.070 0.000 1.109 135 E HN 0.210 nan 8.360 nan 0.000 0.442 136 P HA -0.057 nan 4.420 nan 0.000 0.261 136 P C 0.533 177.834 177.300 0.001 0.000 1.173 136 P CA 1.471 64.594 63.100 0.039 0.000 0.760 136 P CB 0.240 31.966 31.700 0.044 0.000 0.783 137 G N 1.440 110.212 108.800 -0.047 0.000 2.213 137 G HA2 -0.204 3.757 3.960 0.001 0.000 0.226 137 G HA3 -0.204 3.757 3.960 0.001 0.000 0.226 137 G C 0.286 175.116 174.900 -0.117 0.000 0.992 137 G CA -0.078 44.974 45.100 -0.080 0.000 0.632 137 G HN 0.588 nan 8.290 nan 0.000 0.511 138 T N 2.184 116.681 114.554 -0.096 0.000 2.888 138 T HA 0.532 4.883 4.350 0.001 0.000 0.301 138 T C 0.906 175.467 174.700 -0.232 0.000 1.001 138 T CA 0.539 62.575 62.100 -0.107 0.000 1.147 138 T CB 1.391 70.258 68.868 -0.002 0.000 0.931 138 T HN 1.405 nan 8.240 nan 0.000 0.541 139 A N 2.894 125.586 122.820 -0.214 0.000 2.511 139 A HA 0.330 4.651 4.320 0.001 0.000 0.242 139 A C 0.901 178.402 177.584 -0.138 0.000 1.069 139 A CA -0.356 51.540 52.037 -0.234 0.000 0.763 139 A CB -0.262 18.651 19.000 -0.144 0.000 1.001 139 A HN 0.790 nan 8.150 nan 0.000 0.498 140 F N 1.761 121.705 119.950 -0.010 0.000 2.408 140 F HA -0.116 4.411 4.527 0.001 0.000 0.300 140 F C 2.550 178.349 175.800 -0.003 0.000 1.090 140 F CA 1.559 59.560 58.000 0.001 0.000 1.427 140 F CB -0.624 38.380 39.000 0.006 0.000 1.070 140 F HN 0.613 nan 8.300 nan 0.000 0.549 141 S N -1.086 114.691 115.700 0.129 0.000 2.603 141 S HA 0.015 4.486 4.470 0.001 0.000 0.220 141 S C 0.854 175.472 174.600 0.030 0.000 0.967 141 S CA -0.049 58.192 58.200 0.069 0.000 0.920 141 S CB -1.067 62.153 63.200 0.035 0.000 0.773 141 S HN 0.224 nan 8.310 nan 0.000 0.529 142 S N 1.319 117.022 115.700 0.004 0.000 2.533 142 S HA 0.319 4.790 4.470 0.001 0.000 0.282 142 S C 0.012 174.635 174.600 0.039 0.000 1.304 142 S CA -0.701 57.463 58.200 -0.061 0.000 1.063 142 S CB 0.633 63.700 63.200 -0.221 0.000 0.881 142 S HN 0.577 nan 8.310 nan 0.000 0.493 143 Q N 1.138 120.973 119.800 0.059 0.000 2.665 143 Q HA 0.369 4.710 4.340 0.001 0.000 0.176 143 Q C -0.073 176.070 176.000 0.239 0.000 1.025 143 Q CA -0.923 54.954 55.803 0.123 0.000 0.953 143 Q CB 0.133 28.921 28.738 0.083 0.000 2.143 143 Q HN 0.727 nan 8.270 nan 0.000 0.464 144 T N 2.005 116.682 114.554 0.206 0.000 2.916 144 T HA 0.138 4.489 4.350 0.001 0.000 0.303 144 T C -0.332 174.512 174.700 0.241 0.000 1.025 144 T CA 0.105 62.334 62.100 0.214 0.000 1.142 144 T CB -0.150 68.839 68.868 0.203 0.000 0.947 144 T HN 0.508 nan 8.240 nan 0.000 0.544 145 H N 0.897 119.991 119.070 0.040 0.000 3.017 145 H HA 0.472 5.029 4.556 0.001 0.000 0.346 145 H C -1.549 173.781 175.328 0.003 0.000 1.286 145 H CA -1.341 54.721 56.048 0.023 0.000 1.120 145 H CB 0.776 30.551 29.762 0.021 0.000 1.860 145 H HN 0.439 nan 8.280 nan 0.000 0.542 146 L N 1.770 123.011 121.223 0.028 0.000 2.319 146 L HA 0.371 4.711 4.340 0.001 0.000 0.280 146 L C -0.845 175.995 176.870 -0.050 0.000 1.099 146 L CA -0.201 54.610 54.840 -0.049 0.000 0.828 146 L CB 0.637 42.694 42.059 -0.004 0.000 1.150 146 L HN 0.469 nan 8.230 nan 0.000 0.442 147 V N 4.613 124.436 119.914 -0.152 0.000 2.495 147 V HA 0.376 4.497 4.120 0.001 0.000 0.298 147 V C -0.666 175.339 176.094 -0.148 0.000 1.031 147 V CA -0.884 61.333 62.300 -0.139 0.000 0.871 147 V CB 1.831 33.509 31.823 -0.242 0.000 0.988 147 V HN 0.666 nan 8.190 nan 0.000 0.432 148 D N 4.812 125.158 120.400 -0.090 0.000 2.317 148 D HA 0.329 4.969 4.640 0.001 0.000 0.252 148 D C 0.124 176.350 176.300 -0.125 0.000 1.174 148 D CA -0.028 53.915 54.000 -0.096 0.000 0.866 148 D CB 1.502 42.271 40.800 -0.052 0.000 1.127 148 D HN 0.318 nan 8.370 nan 0.000 0.467 149 L N 1.825 122.952 121.223 -0.161 0.000 2.483 149 L HA 0.043 4.383 4.340 0.001 0.000 0.276 149 L C 1.568 178.399 176.870 -0.065 0.000 1.213 149 L CA -0.120 54.625 54.840 -0.159 0.000 0.843 149 L CB 0.017 41.998 42.059 -0.129 0.000 1.107 149 L HN 0.400 nan 8.230 nan 0.000 0.487 150 T N -0.888 113.652 114.554 -0.024 0.000 2.900 150 T HA 0.127 4.477 4.350 0.001 0.000 0.307 150 T C -1.603 173.101 174.700 0.008 0.000 1.065 150 T CA -1.484 60.618 62.100 0.003 0.000 1.105 150 T CB 0.948 69.832 68.868 0.028 0.000 0.979 150 T HN 0.449 nan 8.240 nan 0.000 0.544 151 P HA -0.076 nan 4.420 nan 0.000 0.218 151 P C 1.645 178.957 177.300 0.021 0.000 1.148 151 P CA 0.903 64.006 63.100 0.006 0.000 0.822 151 P CB -0.148 31.554 31.700 0.004 0.000 0.784 152 S N -0.495 115.226 115.700 0.035 0.000 2.368 152 S HA -0.121 4.349 4.470 0.001 0.000 0.225 152 S C 2.014 176.656 174.600 0.071 0.000 1.030 152 S CA 1.903 60.134 58.200 0.051 0.000 0.999 152 S CB -1.436 61.800 63.200 0.060 0.000 0.844 152 S HN 0.275 nan 8.310 nan 0.000 0.459 153 T N 2.699 117.303 114.554 0.083 0.000 2.684 153 T HA -0.005 4.345 4.350 0.001 0.000 0.267 153 T C 1.765 176.521 174.700 0.093 0.000 1.036 153 T CA 1.214 63.387 62.100 0.122 0.000 1.148 153 T CB -0.470 68.491 68.868 0.156 0.000 0.863 153 T HN 0.290 nan 8.240 nan 0.000 0.436 154 I N 1.287 121.882 120.570 0.042 0.000 2.208 154 I HA -0.217 3.953 4.170 0.001 0.000 0.245 154 I C 2.874 179.003 176.117 0.020 0.000 1.097 154 I CA 1.193 62.494 61.300 0.001 0.000 1.363 154 I CB -0.456 37.524 38.000 -0.034 0.000 1.051 154 I HN 0.201 nan 8.210 nan 0.000 0.413 155 A N 0.610 123.446 122.820 0.028 0.000 1.902 155 A HA -0.181 4.140 4.320 0.001 0.000 0.217 155 A C 2.535 180.148 177.584 0.048 0.000 1.181 155 A CA 1.945 53.998 52.037 0.027 0.000 0.623 155 A CB -0.902 18.112 19.000 0.022 0.000 0.818 155 A HN 0.436 nan 8.150 nan 0.000 0.443 156 A N 0.230 123.099 122.820 0.082 0.000 1.877 156 A HA -0.182 4.138 4.320 0.001 0.000 0.216 156 A C 1.863 179.566 177.584 0.199 0.000 1.186 156 A CA 1.811 53.922 52.037 0.122 0.000 0.620 156 A CB -0.624 18.470 19.000 0.158 0.000 0.822 156 A HN 0.532 nan 8.150 nan 0.000 0.443 157 N N 0.318 119.156 118.700 0.230 0.000 2.309 157 N HA -0.057 4.683 4.740 0.001 0.000 0.182 157 N C 1.748 177.503 175.510 0.409 0.000 1.018 157 N CA 1.258 54.528 53.050 0.367 0.000 0.876 157 N CB -0.450 38.142 38.487 0.174 0.000 0.972 157 N HN 0.400 nan 8.380 nan 0.000 0.434 158 S N 0.217 116.033 115.700 0.193 0.000 2.419 158 S HA -0.109 4.361 4.470 0.001 0.000 0.235 158 S C 2.020 176.688 174.600 0.113 0.000 1.019 158 S CA 0.558 58.852 58.200 0.156 0.000 0.982 158 S CB 0.013 63.237 63.200 0.040 0.000 0.789 158 S HN 0.325 nan 8.310 nan 0.000 0.490 159 R N 0.061 120.523 120.500 -0.063 0.000 2.293 159 R HA 0.064 4.404 4.340 0.001 0.000 0.219 159 R C 1.033 177.055 176.300 -0.464 0.000 1.091 159 R CA 0.746 56.655 56.100 -0.319 0.000 1.004 159 R CB -1.125 28.870 30.300 -0.509 0.000 0.865 159 R HN 0.632 nan 8.270 nan 0.000 0.469 160 F N -1.548 118.395 119.950 -0.011 0.000 2.664 160 F HA 0.463 4.990 4.527 0.001 0.000 0.303 160 F C 0.193 175.705 175.800 -0.480 0.000 1.092 160 F CA -0.867 56.990 58.000 -0.240 0.000 1.305 160 F CB 0.348 39.135 39.000 -0.355 0.000 1.054 160 F HN -0.015 nan 8.300 nan 0.000 0.565 161 F N -0.480 119.498 119.950 0.046 0.000 2.577 161 F HA 0.550 5.077 4.527 0.001 0.000 0.318 161 F C 1.357 177.146 175.800 -0.019 0.000 1.065 161 F CA -0.710 57.294 58.000 0.005 0.000 0.929 161 F CB 0.448 39.438 39.000 -0.018 0.000 1.237 161 F HN -0.106 nan 8.300 nan 0.000 0.468 162 E N 1.453 121.756 120.200 0.171 0.000 2.144 162 E HA 0.032 4.383 4.350 0.001 0.000 0.243 162 E C 0.951 177.587 176.600 0.059 0.000 1.043 162 E CA 3.128 59.578 56.400 0.084 0.000 0.952 162 E CB -1.319 nan 29.700 nan 0.000 0.849 162 E HN 1.431 nan 8.360 nan 0.000 0.522 163 K N -2.897 117.534 120.400 0.053 0.000 1.761 163 K HA 0.448 4.769 4.320 0.001 0.000 0.720 163 K C 1.042 177.660 176.600 0.031 0.000 0.944 163 K CA 1.317 57.637 56.287 0.056 0.000 0.645 163 K CB -2.068 nan 32.500 nan 0.000 2.808 163 K HN 1.671 nan 8.250 nan 0.000 0.396 164 A N 0.510 123.327 122.820 -0.005 0.000 1.902 164 A HA 0.215 4.536 4.320 0.001 0.000 0.217 164 A C 2.366 179.898 177.584 -0.087 0.000 1.181 164 A CA 2.598 54.609 52.037 -0.043 0.000 0.623 164 A CB -0.531 18.448 19.000 -0.035 0.000 0.818 164 A HN 2.063 nan 8.150 nan 0.000 0.443 165 E N 0.213 120.374 120.200 -0.066 0.000 2.267 165 E HA -0.222 4.129 4.350 0.001 0.000 0.197 165 E C 1.347 177.875 176.600 -0.118 0.000 0.998 165 E CA 1.540 57.893 56.400 -0.078 0.000 0.830 165 E CB -0.741 28.931 29.700 -0.048 0.000 0.751 165 E HN 0.693 nan 8.360 nan 0.000 0.491 166 D N -0.585 119.736 120.400 -0.133 0.000 2.348 166 D HA 0.065 4.706 4.640 0.001 0.000 0.211 166 D C 0.261 176.215 176.300 -0.576 0.000 0.998 166 D CA 0.116 54.002 54.000 -0.189 0.000 0.873 166 D CB 0.419 41.227 40.800 0.014 0.000 0.925 166 D HN 0.322 nan 8.370 nan 0.000 0.524 167 V N 3.234 122.764 119.914 -0.641 0.000 2.470 167 V HA 0.120 4.240 4.120 0.001 0.000 0.276 167 V C -2.003 173.727 176.094 -0.608 0.000 1.040 167 V CA -1.362 60.355 62.300 -0.972 0.000 1.008 167 V CB 0.701 32.202 31.823 -0.536 0.000 0.990 167 V HN -0.102 nan 8.190 nan 0.000 0.477 168 P HA 0.115 nan 4.420 nan 0.000 0.265 168 P C 0.288 177.445 177.300 -0.239 0.000 1.193 168 P CA -0.027 62.870 63.100 -0.338 0.000 0.765 168 P CB 0.514 32.029 31.700 -0.308 0.000 0.823 169 K N 1.204 121.512 120.400 -0.153 0.000 2.355 169 K HA 0.176 4.496 4.320 0.001 0.000 0.198 169 K C 0.482 177.020 176.600 -0.102 0.000 1.039 169 K CA 0.457 56.673 56.287 -0.118 0.000 1.075 169 K CB 0.737 33.176 32.500 -0.102 0.000 0.870 169 K HN 0.580 nan 8.250 nan 0.000 0.540 170 Q N -0.724 119.023 119.800 -0.089 0.000 2.495 170 Q HA 0.719 5.060 4.340 0.001 0.000 0.287 170 Q C -1.399 174.538 176.000 -0.104 0.000 1.078 170 Q CA -0.906 54.830 55.803 -0.112 0.000 0.793 170 Q CB 2.683 31.370 28.738 -0.086 0.000 1.459 170 Q HN 0.058 nan 8.270 nan 0.000 0.422 171 A N 1.017 123.705 122.820 -0.221 0.000 2.469 171 A HA 0.780 5.100 4.320 0.001 0.000 0.299 171 A C -1.250 176.226 177.584 -0.179 0.000 1.098 171 A CA -0.651 51.249 52.037 -0.229 0.000 0.737 171 A CB 1.088 19.769 19.000 -0.531 0.000 1.312 171 A HN 0.643 nan 8.150 nan 0.000 0.414 172 I N 1.550 122.043 120.570 -0.127 0.000 2.321 172 I HA 0.438 4.608 4.170 0.001 0.000 0.291 172 I C -0.124 175.898 176.117 -0.160 0.000 0.998 172 I CA 0.073 61.286 61.300 -0.144 0.000 1.227 172 I CB 1.694 39.617 38.000 -0.128 0.000 1.368 172 I HN 0.477 nan 8.210 nan 0.000 0.466 173 S N 6.728 122.309 115.700 -0.199 0.000 2.547 173 S HA 0.512 4.982 4.470 0.001 0.000 0.281 173 S C -0.297 174.240 174.600 -0.106 0.000 1.118 173 S CA -0.803 57.312 58.200 -0.142 0.000 0.947 173 S CB 1.863 65.000 63.200 -0.106 0.000 1.053 173 S HN 0.482 nan 8.310 nan 0.000 0.482 174 M N 2.669 122.274 119.600 0.008 0.000 2.251 174 M HA 0.159 4.639 4.480 0.001 0.000 0.343 174 M C 1.119 177.507 176.300 0.146 0.000 1.245 174 M CA 0.276 55.647 55.300 0.118 0.000 1.061 174 M CB 0.052 32.738 32.600 0.143 0.000 1.723 174 M HN 0.842 nan 8.290 nan 0.000 0.449 175 G N 2.302 111.245 108.800 0.238 0.000 2.543 175 G HA2 0.411 4.372 3.960 0.001 0.000 0.290 175 G HA3 0.411 4.372 3.960 0.001 0.000 0.290 175 G C 0.679 175.690 174.900 0.185 0.000 1.310 175 G CA -0.744 44.536 45.100 0.300 0.000 1.025 175 G HN 0.822 nan 8.290 nan 0.000 0.502 176 L N 0.035 121.364 121.223 0.176 0.000 2.109 176 L HA -0.042 4.298 4.340 0.001 0.000 0.207 176 L C 3.240 180.191 176.870 0.136 0.000 1.086 176 L CA 1.325 56.265 54.840 0.167 0.000 0.760 176 L CB -0.356 41.850 42.059 0.244 0.000 0.910 176 L HN 0.598 nan 8.230 nan 0.000 0.437 177 A N -0.476 122.418 122.820 0.123 0.000 1.930 177 A HA -0.158 4.163 4.320 0.001 0.000 0.217 177 A C 2.502 180.133 177.584 0.078 0.000 1.175 177 A CA 1.821 53.913 52.037 0.091 0.000 0.627 177 A CB -0.490 18.555 19.000 0.074 0.000 0.815 177 A HN 0.366 nan 8.150 nan 0.000 0.443 178 S N 0.151 115.904 115.700 0.089 0.000 2.353 178 S HA -0.167 4.304 4.470 0.001 0.000 0.222 178 S C 1.808 176.449 174.600 0.069 0.000 1.035 178 S CA 1.696 59.943 58.200 0.078 0.000 1.025 178 S CB -0.525 62.740 63.200 0.107 0.000 0.902 178 S HN 0.552 nan 8.310 nan 0.000 0.440 179 I N 1.254 121.869 120.570 0.076 0.000 2.315 179 I HA -0.140 4.031 4.170 0.001 0.000 0.248 179 I C 2.236 178.388 176.117 0.059 0.000 1.117 179 I CA 0.897 62.229 61.300 0.054 0.000 1.404 179 I CB -0.287 37.740 38.000 0.045 0.000 1.071 179 I HN 0.263 nan 8.210 nan 0.000 0.419 180 M N -0.108 119.545 119.600 0.088 0.000 2.446 180 M HA -0.131 4.350 4.480 0.001 0.000 0.263 180 M C 2.287 178.695 176.300 0.181 0.000 1.066 180 M CA 1.251 56.648 55.300 0.161 0.000 1.087 180 M CB -1.038 31.636 32.600 0.122 0.000 1.406 180 M HN 0.128 nan 8.290 nan 0.000 0.459 181 S N 0.657 116.416 115.700 0.099 0.000 2.474 181 S HA 0.108 4.579 4.470 0.001 0.000 0.235 181 S C 1.055 175.712 174.600 0.094 0.000 0.997 181 S CA 0.242 58.482 58.200 0.067 0.000 0.949 181 S CB -0.372 62.845 63.200 0.029 0.000 0.766 181 S HN 0.545 nan 8.310 nan 0.000 0.517 182 A N 1.950 124.848 122.820 0.129 0.000 2.531 182 A HA 0.108 4.429 4.320 0.001 0.000 0.236 182 A C 1.312 179.014 177.584 0.197 0.000 1.062 182 A CA -0.012 52.096 52.037 0.119 0.000 0.760 182 A CB 0.311 19.347 19.000 0.059 0.000 0.995 182 A HN 0.136 nan 8.150 nan 0.000 0.501 183 K N 0.640 121.109 120.400 0.116 0.000 2.148 183 K HA -0.019 4.301 4.320 0.001 0.000 0.204 183 K C 0.582 177.287 176.600 0.176 0.000 1.050 183 K CA 1.295 57.647 56.287 0.108 0.000 0.942 183 K CB -0.212 32.324 32.500 0.059 0.000 0.724 183 K HN 0.814 nan 8.250 nan 0.000 0.446 184 M N 0.300 119.979 119.600 0.131 0.000 2.378 184 M HA 0.373 4.854 4.480 0.001 0.000 0.289 184 M C -1.842 174.440 176.300 -0.030 0.000 1.136 184 M CA -0.436 54.914 55.300 0.083 0.000 0.917 184 M CB 1.897 34.523 32.600 0.044 0.000 1.669 184 M HN -0.167 nan 8.290 nan 0.000 0.461 185 I N 5.254 125.736 120.570 -0.147 0.000 2.433 185 I HA 0.408 4.579 4.170 0.001 0.000 0.292 185 I C -1.192 174.853 176.117 -0.120 0.000 1.001 185 I CA -0.751 60.434 61.300 -0.192 0.000 1.119 185 I CB 2.038 39.810 38.000 -0.381 0.000 1.289 185 I HN 0.633 nan 8.210 nan 0.000 0.438 186 L N 7.196 128.372 121.223 -0.078 0.000 2.295 186 L HA 0.480 4.820 4.340 0.001 0.000 0.281 186 L C -0.680 176.145 176.870 -0.076 0.000 1.018 186 L CA -0.477 54.329 54.840 -0.057 0.000 0.841 186 L CB 1.593 43.642 42.059 -0.016 0.000 1.218 186 L HN 0.453 nan 8.230 nan 0.000 0.424 187 L N 4.704 125.867 121.223 -0.100 0.000 2.272 187 L HA 0.531 4.871 4.340 0.001 0.000 0.289 187 L C -0.483 176.283 176.870 -0.173 0.000 1.032 187 L CA -0.100 54.661 54.840 -0.131 0.000 0.810 187 L CB 1.102 43.081 42.059 -0.134 0.000 1.205 187 L HN 0.595 nan 8.230 nan 0.000 0.422 188 M N 5.401 124.861 119.600 -0.234 0.000 2.268 188 M HA 0.672 5.153 4.480 0.001 0.000 0.344 188 M C -0.536 175.363 176.300 -0.669 0.000 1.106 188 M CA -0.349 54.687 55.300 -0.441 0.000 1.010 188 M CB 1.981 34.404 32.600 -0.295 0.000 1.649 188 M HN 0.633 nan 8.290 nan 0.000 0.443 189 A N 3.574 125.828 122.820 -0.942 0.000 2.402 189 A HA 0.883 5.203 4.320 0.001 0.000 0.291 189 A C -1.661 175.454 177.584 -0.782 0.000 1.051 189 A CA -0.513 51.102 52.037 -0.702 0.000 0.716 189 A CB 0.761 19.557 19.000 -0.339 0.000 1.223 189 A HN 0.680 nan 8.150 nan 0.000 0.425 190 F N 1.163 121.097 119.950 -0.026 0.000 2.565 190 F HA 0.818 5.345 4.527 0.001 0.000 0.313 190 F C 0.714 176.507 175.800 -0.012 0.000 1.091 190 F CA -0.195 57.795 58.000 -0.016 0.000 0.915 190 F CB 2.229 41.221 39.000 -0.014 0.000 1.208 190 F HN 1.408 nan 8.300 nan 0.000 0.453 191 G N 1.837 110.746 108.800 0.181 0.000 2.692 191 G HA2 -0.141 3.820 3.960 0.001 0.000 0.686 191 G HA3 -0.141 3.820 3.960 0.001 0.000 0.686 191 G C 0.410 175.343 174.900 0.056 0.000 1.243 191 G CA -0.328 44.833 45.100 0.101 0.000 0.782 191 G HN 0.794 nan 8.290 nan 0.000 0.625 192 E N 0.686 120.911 120.200 0.043 0.000 2.171 192 E HA -0.217 4.133 4.350 0.001 0.000 0.197 192 E C 2.385 178.997 176.600 0.020 0.000 0.997 192 E CA 1.987 58.403 56.400 0.028 0.000 0.810 192 E CB -0.055 29.660 29.700 0.025 0.000 0.738 192 E HN 0.744 nan 8.360 nan 0.000 0.467 193 E N 0.388 120.603 120.200 0.024 0.000 2.265 193 E HA -0.185 4.166 4.350 0.001 0.000 0.196 193 E C 1.262 177.863 176.600 0.002 0.000 0.996 193 E CA 0.877 57.288 56.400 0.018 0.000 0.832 193 E CB -0.152 29.565 29.700 0.028 0.000 0.756 193 E HN 0.102 nan 8.360 nan 0.000 0.491 194 K N 0.206 120.602 120.400 -0.007 0.000 2.353 194 K HA 0.318 4.639 4.320 0.001 0.000 0.195 194 K C 1.794 178.372 176.600 -0.035 0.000 1.031 194 K CA 0.644 56.909 56.287 -0.037 0.000 1.079 194 K CB 0.443 32.905 32.500 -0.064 0.000 0.857 194 K HN 0.178 nan 8.250 nan 0.000 0.535 195 A N 1.651 124.461 122.820 -0.016 0.000 1.902 195 A HA -0.206 4.114 4.320 0.001 0.000 0.217 195 A C 2.200 179.775 177.584 -0.015 0.000 1.181 195 A CA 1.805 53.834 52.037 -0.013 0.000 0.623 195 A CB -0.285 18.714 19.000 -0.001 0.000 0.818 195 A HN 0.434 nan 8.150 nan 0.000 0.443 196 E N -0.204 119.989 120.200 -0.011 0.000 2.072 196 E HA -0.069 4.281 4.350 0.001 0.000 0.191 196 E C 2.123 178.715 176.600 -0.014 0.000 0.985 196 E CA 0.951 57.346 56.400 -0.008 0.000 0.801 196 E CB -0.261 29.438 29.700 -0.001 0.000 0.750 196 E HN 0.512 nan 8.360 nan 0.000 0.452 197 A N 0.608 123.412 122.820 -0.026 0.000 1.902 197 A HA -0.127 4.194 4.320 0.001 0.000 0.217 197 A C 2.407 179.966 177.584 -0.042 0.000 1.181 197 A CA 1.423 53.438 52.037 -0.037 0.000 0.623 197 A CB -0.700 18.260 19.000 -0.066 0.000 0.818 197 A HN 0.231 nan 8.150 nan 0.000 0.443 198 V N -0.105 119.779 119.914 -0.050 0.000 2.343 198 V HA -0.262 3.858 4.120 0.001 0.000 0.247 198 V C 3.060 179.133 176.094 -0.035 0.000 1.051 198 V CA 1.970 64.239 62.300 -0.053 0.000 1.036 198 V CB -1.218 30.569 31.823 -0.061 0.000 0.654 198 V HN 0.621 nan 8.190 nan 0.000 0.451 199 A N -0.101 122.705 122.820 -0.024 0.000 1.902 199 A HA -0.120 4.200 4.320 0.001 0.000 0.217 199 A C 2.407 179.985 177.584 -0.010 0.000 1.181 199 A CA 2.119 54.148 52.037 -0.014 0.000 0.623 199 A CB -0.730 18.265 19.000 -0.009 0.000 0.818 199 A HN 0.575 nan 8.150 nan 0.000 0.443 200 A N -0.622 122.193 122.820 -0.008 0.000 1.898 200 A HA -0.086 4.234 4.320 0.001 0.000 0.216 200 A C 2.268 179.853 177.584 0.001 0.000 1.181 200 A CA 1.789 53.827 52.037 0.002 0.000 0.620 200 A CB -0.536 18.468 19.000 0.008 0.000 0.819 200 A HN 0.646 nan 8.150 nan 0.000 0.442 201 M N -0.332 119.262 119.600 -0.010 0.000 2.117 201 M HA -0.130 4.351 4.480 0.001 0.000 0.262 201 M C 1.751 178.039 176.300 -0.020 0.000 1.065 201 M CA 2.166 57.457 55.300 -0.016 0.000 1.114 201 M CB -0.129 32.450 32.600 -0.034 0.000 1.361 201 M HN 0.188 nan 8.290 nan 0.000 0.408 202 V N 0.198 120.100 119.914 -0.022 0.000 2.446 202 V HA -0.131 3.990 4.120 0.001 0.000 0.244 202 V C 1.900 177.986 176.094 -0.014 0.000 1.039 202 V CA 1.704 63.991 62.300 -0.021 0.000 1.045 202 V CB -0.373 31.436 31.823 -0.023 0.000 0.681 202 V HN 0.475 nan 8.190 nan 0.000 0.459 203 K N -0.273 120.121 120.400 -0.009 0.000 2.391 203 K HA 0.280 4.601 4.320 0.001 0.000 0.197 203 K C 1.060 177.660 176.600 0.000 0.000 1.087 203 K CA 0.336 56.620 56.287 -0.005 0.000 1.012 203 K CB 0.699 33.197 32.500 -0.004 0.000 0.925 203 K HN 0.465 nan 8.250 nan 0.000 0.547 204 G N 2.673 111.475 108.800 0.004 0.000 2.557 204 G HA2 0.261 4.221 3.960 0.001 0.000 0.292 204 G HA3 0.261 4.221 3.960 0.001 0.000 0.292 204 G C -2.477 172.432 174.900 0.016 0.000 1.237 204 G CA -1.074 44.033 45.100 0.012 0.000 0.978 204 G HN -0.127 nan 8.290 nan 0.000 0.498 205 P HA 0.169 nan 4.420 nan 0.000 0.272 205 P C -0.321 177.008 177.300 0.049 0.000 1.240 205 P CA -0.331 62.788 63.100 0.032 0.000 0.791 205 P CB 1.059 32.782 31.700 0.039 0.000 0.978 206 V N 1.592 121.534 119.914 0.046 0.000 2.405 206 V HA 0.309 4.430 4.120 0.001 0.000 0.264 206 V C 0.903 177.126 176.094 0.215 0.000 1.048 206 V CA 0.716 63.055 62.300 0.065 0.000 0.966 206 V CB -0.059 31.739 31.823 -0.042 0.000 1.015 206 V HN 0.789 nan 8.190 nan 0.000 0.477 207 T N 2.669 117.430 114.554 0.346 0.000 2.982 207 T HA 0.349 4.700 4.350 0.001 0.000 0.321 207 T C 0.541 175.393 174.700 0.254 0.000 1.229 207 T CA -0.557 61.711 62.100 0.279 0.000 1.044 207 T CB 1.848 70.788 68.868 0.121 0.000 1.184 207 T HN 0.624 nan 8.240 nan 0.000 0.477 208 E N 1.479 121.586 120.200 -0.155 0.000 2.333 208 E HA -0.043 4.307 4.350 0.001 0.000 0.198 208 E C 1.631 178.162 176.600 -0.116 0.000 1.007 208 E CA 0.653 56.797 56.400 -0.427 0.000 0.845 208 E CB 0.156 29.530 29.700 -0.544 0.000 0.766 208 E HN 0.526 nan 8.360 nan 0.000 0.507 209 E N -0.065 120.120 120.200 -0.026 0.000 2.265 209 E HA -0.097 4.253 4.350 0.001 0.000 0.196 209 E C 0.182 176.810 176.600 0.046 0.000 0.996 209 E CA 0.696 57.102 56.400 0.009 0.000 0.832 209 E CB 0.244 29.954 29.700 0.017 0.000 0.756 209 E HN 0.224 nan 8.360 nan 0.000 0.491 210 I N 1.387 122.010 120.570 0.088 0.000 2.623 210 I HA 0.146 4.317 4.170 0.001 0.000 0.275 210 I C -1.989 174.230 176.117 0.170 0.000 1.108 210 I CA -2.323 59.039 61.300 0.103 0.000 1.120 210 I CB 1.348 39.399 38.000 0.085 0.000 1.249 210 I HN -0.285 nan 8.210 nan 0.000 0.500 211 P HA -0.173 nan 4.420 nan 0.000 0.216 211 P C 1.621 179.047 177.300 0.210 0.000 1.153 211 P CA 1.623 64.864 63.100 0.234 0.000 0.858 211 P CB 0.497 32.298 31.700 0.169 0.000 0.789 212 A N -0.115 122.767 122.820 0.102 0.000 2.125 212 A HA -0.163 4.158 4.320 0.001 0.000 0.219 212 A C 2.278 179.871 177.584 0.015 0.000 1.156 212 A CA 1.846 53.904 52.037 0.035 0.000 0.671 212 A CB -1.559 17.432 19.000 -0.014 0.000 0.794 212 A HN 0.347 nan 8.150 nan 0.000 0.459 213 S N -0.149 115.581 115.700 0.050 0.000 2.419 213 S HA -0.158 4.312 4.470 0.001 0.000 0.233 213 S C 1.692 176.219 174.600 -0.122 0.000 1.016 213 S CA 1.224 59.423 58.200 -0.000 0.000 0.974 213 S CB -0.560 62.677 63.200 0.061 0.000 0.786 213 S HN 0.406 nan 8.310 nan 0.000 0.492 214 I N 1.829 122.261 120.570 -0.229 0.000 2.567 214 I HA -0.006 4.165 4.170 0.001 0.000 0.257 214 I C 1.901 177.900 176.117 -0.196 0.000 1.184 214 I CA 0.754 61.781 61.300 -0.454 0.000 1.451 214 I CB -0.466 37.174 38.000 -0.599 0.000 1.089 214 I HN 0.339 nan 8.210 nan 0.000 0.441 215 L N -0.509 120.654 121.223 -0.100 0.000 2.362 215 L HA -0.194 4.146 4.340 0.001 0.000 0.219 215 L C 2.302 179.154 176.870 -0.031 0.000 1.134 215 L CA 0.752 55.562 54.840 -0.051 0.000 0.807 215 L CB -0.668 41.351 42.059 -0.067 0.000 0.927 215 L HN 0.322 nan 8.230 nan 0.000 0.447 216 Q N -0.423 119.342 119.800 -0.059 0.000 2.297 216 Q HA -0.199 4.142 4.340 0.001 0.000 0.208 216 Q C 1.961 177.937 176.000 -0.040 0.000 0.981 216 Q CA 1.945 57.721 55.803 -0.046 0.000 0.876 216 Q CB -0.151 28.553 28.738 -0.058 0.000 0.921 216 Q HN 0.634 nan 8.270 nan 0.000 0.446 217 T N -3.691 110.830 114.554 -0.056 0.000 3.069 217 T HA 0.010 4.360 4.350 0.001 0.000 0.252 217 T C 0.452 175.132 174.700 -0.034 0.000 1.053 217 T CA -0.377 61.686 62.100 -0.061 0.000 0.964 217 T CB 0.115 68.916 68.868 -0.113 0.000 1.005 217 T HN 0.171 nan 8.240 nan 0.000 0.532 218 H N 3.134 122.158 119.070 -0.077 0.000 2.683 218 H HA 0.206 4.762 4.556 0.001 0.000 0.339 218 H C -1.596 173.705 175.328 -0.046 0.000 1.081 218 H CA -1.475 54.538 56.048 -0.058 0.000 1.432 218 H CB 1.992 31.721 29.762 -0.054 0.000 1.462 218 H HN 0.057 nan 8.280 nan 0.000 0.557 219 P HA -0.002 nan 4.420 nan 0.000 0.233 219 P C -0.113 177.208 177.300 0.036 0.000 1.167 219 P CA 0.900 63.928 63.100 -0.120 0.000 0.770 219 P CB 0.597 32.182 31.700 -0.191 0.000 0.837 220 K N 0.105 120.676 120.400 0.284 0.000 2.987 220 K HA 0.314 4.635 4.320 0.001 0.000 0.224 220 K C -1.705 175.003 176.600 0.181 0.000 1.209 220 K CA -0.231 56.179 56.287 0.205 0.000 0.971 220 K CB 1.040 33.617 32.500 0.129 0.000 1.252 220 K HN -0.287 nan 8.250 nan 0.000 0.580 221 V N 4.172 124.139 119.914 0.088 0.000 2.459 221 V HA 0.524 4.645 4.120 0.001 0.000 0.295 221 V C -0.418 175.655 176.094 -0.034 0.000 1.029 221 V CA -0.839 61.431 62.300 -0.051 0.000 0.874 221 V CB 1.556 33.326 31.823 -0.088 0.000 0.985 221 V HN 0.422 nan 8.190 nan 0.000 0.438 222 I N 5.575 126.115 120.570 -0.050 0.000 2.406 222 I HA 0.429 4.600 4.170 0.001 0.000 0.290 222 I C -0.560 175.526 176.117 -0.052 0.000 0.999 222 I CA -0.388 60.890 61.300 -0.037 0.000 1.124 222 I CB 1.667 39.653 38.000 -0.024 0.000 1.289 222 I HN 0.425 nan 8.210 nan 0.000 0.441 223 L N 8.262 129.455 121.223 -0.049 0.000 2.265 223 L HA 0.590 4.930 4.340 0.001 0.000 0.289 223 L C -0.759 176.079 176.870 -0.054 0.000 1.033 223 L CA 0.084 54.883 54.840 -0.067 0.000 0.814 223 L CB 0.429 42.449 42.059 -0.065 0.000 1.203 223 L HN 0.429 nan 8.230 nan 0.000 0.423 224 I N 6.221 126.748 120.570 -0.072 0.000 2.328 224 I HA 0.424 4.594 4.170 0.001 0.000 0.287 224 I C -0.722 175.336 176.117 -0.098 0.000 1.012 224 I CA -0.574 60.708 61.300 -0.030 0.000 1.195 224 I CB 1.628 39.645 38.000 0.029 0.000 1.350 224 I HN 0.406 nan 8.210 nan 0.000 0.464 225 V N 6.773 126.673 119.914 -0.023 0.000 2.760 225 V HA 0.394 4.514 4.120 0.001 0.000 0.309 225 V C -0.814 175.340 176.094 0.099 0.000 1.077 225 V CA -0.549 61.725 62.300 -0.043 0.000 0.910 225 V CB 2.283 34.069 31.823 -0.062 0.000 1.008 225 V HN 0.816 nan 8.190 nan 0.000 0.424 226 D N 4.623 125.149 120.400 0.210 0.000 2.414 226 D HA 0.174 4.814 4.640 0.001 0.000 0.251 226 D C 0.830 177.190 176.300 0.100 0.000 1.252 226 D CA -0.145 53.975 54.000 0.199 0.000 0.999 226 D CB 0.671 41.630 40.800 0.266 0.000 1.093 226 D HN 0.474 nan 8.370 nan 0.000 0.515 227 E N -0.318 119.926 120.200 0.074 0.000 2.110 227 E HA -0.133 4.217 4.350 0.001 0.000 0.193 227 E C 1.715 178.339 176.600 0.040 0.000 0.988 227 E CA 0.957 57.384 56.400 0.045 0.000 0.804 227 E CB -0.098 29.622 29.700 0.034 0.000 0.745 227 E HN 0.424 nan 8.360 nan 0.000 0.458 228 K N 0.560 120.989 120.400 0.050 0.000 2.097 228 K HA 0.022 4.343 4.320 0.001 0.000 0.205 228 K C 1.979 178.600 176.600 0.034 0.000 1.050 228 K CA 0.993 57.304 56.287 0.040 0.000 0.938 228 K CB -0.267 32.260 32.500 0.046 0.000 0.718 228 K HN 0.073 nan 8.250 nan 0.000 0.442 229 A N 0.530 123.375 122.820 0.042 0.000 2.067 229 A HA 0.043 4.363 4.320 0.001 0.000 0.217 229 A C 2.024 179.604 177.584 -0.007 0.000 1.156 229 A CA 1.441 53.483 52.037 0.009 0.000 0.683 229 A CB -0.338 18.654 19.000 -0.013 0.000 0.808 229 A HN 0.331 nan 8.150 nan 0.000 0.455 230 G N -1.391 107.412 108.800 0.006 0.000 3.189 230 G HA2 0.343 4.303 3.960 0.001 0.000 0.225 230 G HA3 0.343 4.303 3.960 0.001 0.000 0.225 230 G C 1.216 176.117 174.900 0.002 0.000 1.159 230 G CA 0.775 45.874 45.100 -0.002 0.000 0.763 230 G HN 0.574 nan 8.290 nan 0.000 0.549 231 A N 0.598 123.422 122.820 0.005 0.000 2.024 231 A HA 0.160 4.481 4.320 0.001 0.000 0.220 231 A C 2.337 179.922 177.584 0.003 0.000 1.164 231 A CA 1.758 53.799 52.037 0.007 0.000 0.643 231 A CB -0.296 18.710 19.000 0.009 0.000 0.806 231 A HN 0.466 nan 8.150 nan 0.000 0.451 232 G N -0.808 107.991 108.800 -0.001 0.000 3.189 232 G HA2 0.434 4.395 3.960 0.001 0.000 0.225 232 G HA3 0.434 4.395 3.960 0.001 0.000 0.225 232 G C 0.469 175.366 174.900 -0.004 0.000 1.159 232 G CA 0.510 45.609 45.100 -0.002 0.000 0.763 232 G HN 0.692 nan 8.290 nan 0.000 0.549 233 I N 0.000 120.567 120.570 -0.005 0.000 2.984 233 I HA 0.000 4.170 4.170 0.001 0.000 0.288 233 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 233 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494