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 1jd2_1_P DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKDC VAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGISGKPFIA GFDLIGCIDE KDFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.529 174.600 -0.118 0.000 1.055 -8 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 -8 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 -7 D N 2.725 123.056 120.400 -0.115 0.000 2.443 -7 D HA 0.425 5.065 4.640 -0.000 0.000 0.221 -7 D C -1.965 174.225 176.300 -0.183 0.000 1.097 -7 D CA -2.114 51.800 54.000 -0.142 0.000 0.865 -7 D CB 1.511 42.260 40.800 -0.085 0.000 1.034 -7 D HN -0.044 nan 8.370 nan 0.000 0.511 -6 P HA -0.156 nan 4.420 nan 0.000 0.216 -6 P C 1.078 178.277 177.300 -0.170 0.000 1.154 -6 P CA 1.124 64.019 63.100 -0.341 0.000 0.865 -6 P CB 0.225 31.401 31.700 -0.872 0.000 0.789 -5 S N -1.565 114.049 115.700 -0.143 0.000 2.537 -5 S HA -0.050 4.420 4.470 -0.000 0.000 0.240 -5 S C 1.480 176.077 174.600 -0.005 0.000 0.981 -5 S CA 1.175 59.376 58.200 0.001 0.000 0.948 -5 S CB -0.589 62.637 63.200 0.042 0.000 0.759 -5 S HN 0.143 nan 8.310 nan 0.000 0.531 -4 S N -0.072 115.602 115.700 -0.043 0.000 2.666 -4 S HA 0.389 4.859 4.470 -0.000 0.000 0.239 -4 S C 1.252 175.820 174.600 -0.053 0.000 1.031 -4 S CA -0.434 57.742 58.200 -0.039 0.000 1.015 -4 S CB 0.107 63.284 63.200 -0.039 0.000 0.981 -4 S HN 0.382 nan 8.310 nan 0.000 0.547 -3 I N 2.281 122.815 120.570 -0.061 0.000 2.202 -3 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 -3 I C 1.683 177.755 176.117 -0.076 0.000 1.091 -3 I CA 1.401 62.662 61.300 -0.066 0.000 1.368 -3 I CB -0.381 37.583 38.000 -0.061 0.000 1.058 -3 I HN 0.315 nan 8.210 nan 0.000 0.410 -2 N N 0.045 118.701 118.700 -0.074 0.000 2.290 -2 N HA 0.135 4.875 4.740 -0.000 0.000 0.179 -2 N C 0.817 176.262 175.510 -0.108 0.000 1.016 -2 N CA 0.720 53.704 53.050 -0.109 0.000 0.871 -2 N CB 0.135 38.544 38.487 -0.130 0.000 0.987 -2 N HN 0.443 nan 8.380 nan 0.000 0.431 2 I N -2.059 118.537 120.570 0.045 0.000 2.913 2 I HA 0.910 5.080 4.170 -0.000 0.000 0.302 2 I C -1.296 174.839 176.117 0.030 0.000 1.246 2 I CA -1.431 59.886 61.300 0.029 0.000 1.010 2 I CB 2.209 40.213 38.000 0.006 0.000 1.259 2 I HN 0.476 nan 8.210 nan 0.000 0.434 3 V N 3.991 123.916 119.914 0.018 0.000 3.012 3 V HA 0.742 4.862 4.120 -0.000 0.000 0.307 3 V C -1.040 175.046 176.094 -0.013 0.000 1.166 3 V CA -0.609 61.702 62.300 0.018 0.000 0.974 3 V CB 2.539 34.392 31.823 0.051 0.000 1.040 3 V HN 0.721 nan 8.190 nan 0.000 0.428 4 V N 2.500 122.404 119.914 -0.016 0.000 3.120 4 V HA 1.007 5.127 4.120 -0.000 0.000 0.303 4 V C -1.219 174.867 176.094 -0.014 0.000 1.238 4 V CA 0.269 62.547 62.300 -0.037 0.000 1.008 4 V CB 2.258 34.045 31.823 -0.060 0.000 1.064 4 V HN 1.646 nan 8.190 nan 0.000 0.434 5 A N 6.150 128.962 122.820 -0.012 0.000 2.549 5 A HA 0.963 5.283 4.320 -0.000 0.000 0.297 5 A C -1.178 176.415 177.584 0.015 0.000 1.061 5 A CA -0.589 51.447 52.037 -0.002 0.000 0.690 5 A CB 2.187 21.180 19.000 -0.012 0.000 1.287 5 A HN 1.100 nan 8.150 nan 0.000 0.402 6 M N 1.251 120.872 119.600 0.036 0.000 2.531 6 M HA 0.499 4.979 4.480 -0.000 0.000 0.286 6 M C -0.317 176.041 176.300 0.097 0.000 1.232 6 M CA -0.405 54.945 55.300 0.084 0.000 0.877 6 M CB 2.748 35.438 32.600 0.151 0.000 1.726 6 M HN 0.940 nan 8.290 nan 0.000 0.463 7 T N -0.174 114.461 114.554 0.134 0.000 2.907 7 T HA 0.859 5.209 4.350 -0.000 0.000 0.284 7 T C 0.003 174.824 174.700 0.202 0.000 1.004 7 T CA -0.546 61.633 62.100 0.131 0.000 1.063 7 T CB 1.683 70.604 68.868 0.089 0.000 0.992 7 T HN 0.771 nan 8.240 nan 0.000 0.483 8 G N 0.660 109.534 108.800 0.123 0.000 3.222 8 G HA2 0.568 4.528 3.960 -0.000 0.000 0.263 8 G HA3 0.568 4.528 3.960 -0.000 0.000 0.263 8 G C -1.174 173.766 174.900 0.067 0.000 1.312 8 G CA -1.070 44.084 45.100 0.090 0.000 0.934 8 G HN 0.728 nan 8.290 nan 0.000 0.577 9 K N 1.399 121.825 120.400 0.042 0.000 2.273 9 K HA 0.364 4.684 4.320 -0.000 0.000 0.287 9 K C -0.588 176.036 176.600 0.039 0.000 1.089 9 K CA -0.169 56.140 56.287 0.036 0.000 0.909 9 K CB -0.074 32.439 32.500 0.021 0.000 1.123 9 K HN 0.391 nan 8.250 nan 0.000 0.473 10 D N 1.947 122.375 120.400 0.047 0.000 2.723 10 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 10 D C -0.614 175.715 176.300 0.049 0.000 1.138 10 D CA 1.362 55.391 54.000 0.048 0.000 0.676 10 D CB -1.919 38.904 40.800 0.039 0.000 1.069 10 D HN 0.671 nan 8.370 nan 0.000 0.430 11 C N -3.090 116.242 119.300 0.053 0.000 3.275 11 C HA 0.824 5.284 4.460 -0.000 0.000 0.345 11 C C -0.488 174.533 174.990 0.053 0.000 1.257 11 C CA -0.476 58.571 59.018 0.048 0.000 1.203 11 C CB 1.888 29.651 27.740 0.038 0.000 1.492 11 C HN 0.581 nan 8.230 nan 0.000 0.484 12 V N -1.351 118.585 119.914 0.038 0.000 3.159 12 V HA 1.072 5.192 4.120 -0.000 0.000 0.308 12 V C -0.325 175.770 176.094 0.001 0.000 1.190 12 V CA 0.075 62.394 62.300 0.032 0.000 1.037 12 V CB 1.272 33.112 31.823 0.028 0.000 1.060 12 V HN 2.732 nan 8.190 nan 0.000 0.437 13 A N 2.564 125.388 122.820 0.006 0.000 2.539 13 A HA 0.970 5.290 4.320 -0.000 0.000 0.296 13 A C -1.224 176.353 177.584 -0.012 0.000 1.073 13 A CA -0.567 51.466 52.037 -0.005 0.000 0.700 13 A CB 1.844 20.873 19.000 0.048 0.000 1.296 13 A HN 1.869 nan 8.150 nan 0.000 0.405 14 I N 0.226 120.783 120.570 -0.021 0.000 2.827 14 I HA 0.773 4.943 4.170 -0.000 0.000 0.298 14 I C -0.625 175.518 176.117 0.044 0.000 1.235 14 I CA -0.502 60.797 61.300 -0.001 0.000 1.021 14 I CB 2.070 40.052 38.000 -0.031 0.000 1.259 14 I HN 1.204 nan 8.210 nan 0.000 0.427 15 A N 5.112 127.951 122.820 0.032 0.000 2.588 15 A HA 0.935 5.255 4.320 -0.000 0.000 0.290 15 A C -1.324 176.262 177.584 0.003 0.000 1.136 15 A CA -0.225 51.821 52.037 0.014 0.000 0.681 15 A CB 1.264 20.256 19.000 -0.014 0.000 1.282 15 A HN 1.288 nan 8.150 nan 0.000 0.421 16 C N -0.262 119.023 119.300 -0.025 0.000 3.306 16 C HA 0.818 5.278 4.460 -0.000 0.000 0.335 16 C C -1.458 173.517 174.990 -0.024 0.000 1.382 16 C CA -0.291 58.720 59.018 -0.012 0.000 1.254 16 C CB 1.161 28.903 27.740 0.003 0.000 1.555 16 C HN 1.137 nan 8.230 nan 0.000 0.463 17 D N 0.790 121.198 120.400 0.014 0.000 2.332 17 D HA 0.394 5.034 4.640 -0.000 0.000 0.252 17 D C 0.261 176.605 176.300 0.073 0.000 1.050 17 D CA -0.631 53.389 54.000 0.034 0.000 0.970 17 D CB 1.379 42.211 40.800 0.052 0.000 1.141 17 D HN 0.753 nan 8.370 nan 0.000 0.485 18 L N -0.428 120.860 121.223 0.109 0.000 2.685 18 L HA 0.223 4.563 4.340 -0.000 0.000 0.233 18 L C 1.298 178.323 176.870 0.258 0.000 1.173 18 L CA -0.424 54.518 54.840 0.171 0.000 0.961 18 L CB -0.360 41.786 42.059 0.145 0.000 1.217 18 L HN 0.208 nan 8.230 nan 0.000 0.478 19 R N 1.911 122.543 120.500 0.220 0.000 2.539 19 R HA 0.414 4.754 4.340 -0.000 0.000 0.275 19 R C -0.997 175.346 176.300 0.071 0.000 1.077 19 R CA -0.224 55.994 56.100 0.197 0.000 1.097 19 R CB 0.999 31.326 30.300 0.044 0.000 1.018 19 R HN 0.015 nan 8.270 nan 0.000 0.483 20 L N 3.919 125.150 121.223 0.012 0.000 2.541 20 L HA 0.540 4.880 4.340 -0.000 0.000 0.266 20 L C -1.230 175.551 176.870 -0.147 0.000 0.966 20 L CA -0.009 54.718 54.840 -0.189 0.000 0.871 20 L CB 1.256 43.106 42.059 -0.348 0.000 1.232 20 L HN 0.920 nan 8.230 nan 0.000 0.408 21 G N 1.736 110.420 108.800 -0.193 0.000 2.949 21 G HA2 0.552 4.512 3.960 -0.000 0.000 0.285 21 G HA3 0.552 4.512 3.960 -0.000 0.000 0.285 21 G C -1.528 173.288 174.900 -0.140 0.000 1.395 21 G CA -0.497 44.495 45.100 -0.179 0.000 0.901 21 G HN 0.448 nan 8.290 nan 0.000 0.519 22 S N -0.087 115.545 115.700 -0.114 0.000 2.745 22 S HA 0.482 4.952 4.470 -0.000 0.000 0.283 22 S C 0.377 174.926 174.600 -0.084 0.000 1.170 22 S CA -0.201 57.948 58.200 -0.084 0.000 1.119 22 S CB 0.009 63.175 63.200 -0.057 0.000 1.035 22 S HN 0.725 nan 8.310 nan 0.000 0.483 23 Q N 1.867 121.616 119.800 -0.085 0.000 1.748 23 Q HA -0.239 4.101 4.340 -0.000 0.000 0.350 23 Q C 1.453 177.395 176.000 -0.096 0.000 0.773 23 Q CA 2.179 57.936 55.803 -0.078 0.000 0.909 23 Q CB -2.328 26.375 28.738 -0.059 0.000 3.006 23 Q HN 0.990 nan 8.270 nan 0.000 0.690 24 S N 0.626 116.275 115.700 -0.085 0.000 2.496 24 S HA 0.156 4.626 4.470 -0.000 0.000 0.224 24 S C 0.941 175.467 174.600 -0.123 0.000 0.996 24 S CA 0.587 58.729 58.200 -0.097 0.000 0.927 24 S CB 0.050 63.210 63.200 -0.066 0.000 0.774 24 S HN 0.342 nan 8.310 nan 0.000 0.524 25 L N 3.186 124.344 121.223 -0.108 0.000 2.313 25 L HA 0.654 4.994 4.340 -0.000 0.000 0.282 25 L C 0.422 177.185 176.870 -0.177 0.000 1.092 25 L CA -0.304 54.473 54.840 -0.105 0.000 0.831 25 L CB 0.255 42.284 42.059 -0.051 0.000 1.159 25 L HN 0.190 nan 8.230 nan 0.000 0.442 26 G N 4.047 112.684 108.800 -0.272 0.000 2.403 26 G HA2 0.467 4.427 3.960 -0.000 0.000 0.259 26 G HA3 0.467 4.427 3.960 -0.000 0.000 0.259 26 G C 0.277 175.161 174.900 -0.026 0.000 1.244 26 G CA -0.233 44.535 45.100 -0.553 0.000 0.849 26 G HN 0.632 nan 8.290 nan 0.000 0.532 27 V N 1.277 121.247 119.914 0.093 0.000 3.058 27 V HA 0.272 4.392 4.120 -0.000 0.000 0.233 27 V C 1.078 177.361 176.094 0.314 0.000 1.255 27 V CA 1.047 63.467 62.300 0.200 0.000 1.267 27 V CB 0.649 32.515 31.823 0.071 0.000 1.049 27 V HN 0.687 nan 8.190 nan 0.000 0.486 28 S N 1.164 117.063 115.700 0.332 0.000 2.548 28 S HA 0.405 4.875 4.470 -0.000 0.000 0.286 28 S C -0.209 174.643 174.600 0.421 0.000 1.098 28 S CA -0.511 57.876 58.200 0.312 0.000 0.930 28 S CB 1.441 64.781 63.200 0.233 0.000 1.070 28 S HN 0.557 nan 8.310 nan 0.000 0.480 29 N N 2.353 121.218 118.700 0.275 0.000 2.235 29 N HA 0.204 4.944 4.740 -0.000 0.000 0.231 29 N C -0.293 175.331 175.510 0.189 0.000 1.177 29 N CA -0.384 52.814 53.050 0.247 0.000 0.874 29 N CB 0.451 38.883 38.487 -0.091 0.000 1.097 29 N HN 0.434 nan 8.380 nan 0.000 0.518 30 K N 0.451 120.984 120.400 0.221 0.000 2.646 30 K HA 0.182 4.502 4.320 -0.000 0.000 0.206 30 K C -1.030 175.712 176.600 0.237 0.000 1.069 30 K CA -0.418 55.986 56.287 0.194 0.000 1.067 30 K CB 0.296 32.886 32.500 0.150 0.000 0.807 30 K HN -0.000 nan 8.250 nan 0.000 0.482 31 F N 3.585 123.598 119.950 0.105 0.000 2.515 31 F HA 0.109 4.636 4.527 -0.000 0.000 0.353 31 F C 0.272 176.100 175.800 0.047 0.000 1.213 31 F CA -0.557 57.500 58.000 0.095 0.000 1.194 31 F CB 0.072 39.138 39.000 0.110 0.000 1.488 31 F HN -0.013 nan 8.300 nan 0.000 0.619 32 E N 4.672 124.813 120.200 -0.098 0.000 2.392 32 E HA 0.028 4.378 4.350 -0.000 0.000 0.264 32 E C 0.215 176.593 176.600 -0.370 0.000 1.024 32 E CA 0.017 56.311 56.400 -0.177 0.000 0.903 32 E CB 0.889 30.488 29.700 -0.169 0.000 0.963 32 E HN 0.611 nan 8.360 nan 0.000 0.432 33 K N 1.507 121.722 120.400 -0.308 0.000 2.469 33 K HA 0.315 4.635 4.320 -0.000 0.000 0.204 33 K C -0.018 176.278 176.600 -0.506 0.000 1.047 33 K CA -0.014 56.067 56.287 -0.344 0.000 1.072 33 K CB 0.629 33.135 32.500 0.011 0.000 0.863 33 K HN 0.386 nan 8.250 nan 0.000 0.530 34 I N 1.556 121.791 120.570 -0.558 0.000 2.389 34 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 34 I C -0.693 175.101 176.117 -0.538 0.000 0.999 34 I CA -0.781 60.316 61.300 -0.338 0.000 1.129 34 I CB 0.902 38.927 38.000 0.042 0.000 1.288 34 I HN -0.152 nan 8.210 nan 0.000 0.444 35 F N 4.120 124.050 119.950 -0.033 0.000 2.556 35 F HA 0.562 5.089 4.527 -0.000 0.000 0.327 35 F C 0.347 175.858 175.800 -0.481 0.000 1.059 35 F CA -0.657 57.219 58.000 -0.207 0.000 0.953 35 F CB 1.554 40.418 39.000 -0.226 0.000 1.227 35 F HN 0.545 nan 8.300 nan 0.000 0.478 39 G N 2.073 110.773 108.800 -0.167 0.000 2.561 39 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.289 39 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.289 39 G C 0.500 175.429 174.900 0.048 0.000 1.169 39 G CA 0.732 45.830 45.100 -0.003 0.000 0.980 39 G HN 1.358 nan 8.290 nan 0.000 0.550 40 H N 0.350 119.364 119.070 -0.093 0.000 2.507 40 H HA 0.609 5.165 4.556 -0.000 0.000 0.294 40 H C 0.126 175.417 175.328 -0.062 0.000 1.064 40 H CA 0.423 56.440 56.048 -0.051 0.000 1.138 40 H CB -0.532 29.242 29.762 0.020 0.000 1.515 40 H HN 0.511 nan 8.280 nan 0.000 0.547 41 V N 1.838 121.499 119.914 -0.422 0.000 2.495 41 V HA 0.295 4.415 4.120 -0.000 0.000 0.298 41 V C -0.778 175.068 176.094 -0.413 0.000 1.031 41 V CA -0.633 61.438 62.300 -0.381 0.000 0.871 41 V CB 1.483 33.033 31.823 -0.455 0.000 0.988 41 V HN 0.110 nan 8.190 nan 0.000 0.432 42 F N 5.024 124.892 119.950 -0.138 0.000 2.450 42 F HA 0.783 5.310 4.527 -0.000 0.000 0.332 42 F C -0.211 175.588 175.800 -0.002 0.000 1.093 42 F CA -0.716 57.206 58.000 -0.130 0.000 1.003 42 F CB 1.880 40.778 39.000 -0.170 0.000 1.151 42 F HN 0.328 nan 8.300 nan 0.000 0.474 43 L N 2.207 123.544 121.223 0.190 0.000 2.470 43 L HA 0.859 5.199 4.340 -0.000 0.000 0.268 43 L C -0.795 176.236 176.870 0.268 0.000 0.964 43 L CA -0.076 54.935 54.840 0.285 0.000 0.839 43 L CB 1.884 44.196 42.059 0.421 0.000 1.276 43 L HN 0.600 nan 8.230 nan 0.000 0.403 44 G N 4.994 113.933 108.800 0.232 0.000 2.420 44 G HA2 0.739 4.699 3.960 -0.000 0.000 0.331 44 G HA3 0.739 4.699 3.960 -0.000 0.000 0.331 44 G C -1.248 173.795 174.900 0.239 0.000 1.168 44 G CA -0.556 44.649 45.100 0.176 0.000 0.936 44 G HN 0.610 nan 8.290 nan 0.000 0.479 45 I N 1.564 122.288 120.570 0.257 0.000 2.500 45 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 45 I C 0.364 176.624 176.117 0.239 0.000 1.063 45 I CA -0.736 60.728 61.300 0.273 0.000 1.062 45 I CB 2.417 40.622 38.000 0.342 0.000 1.223 45 I HN 0.620 nan 8.210 nan 0.000 0.435 46 T N 1.877 116.548 114.554 0.194 0.000 2.912 46 T HA 0.942 5.291 4.350 -0.000 0.000 0.280 46 T C 0.343 175.149 174.700 0.176 0.000 0.989 46 T CA 0.027 62.229 62.100 0.170 0.000 0.995 46 T CB 2.051 70.995 68.868 0.126 0.000 1.077 46 T HN 1.153 nan 8.240 nan 0.000 0.531 47 G N 0.213 109.105 108.800 0.153 0.000 2.342 47 G HA2 0.181 4.141 3.960 -0.000 0.000 0.220 47 G HA3 0.181 4.141 3.960 -0.000 0.000 0.220 47 G C -1.035 173.954 174.900 0.148 0.000 1.243 47 G CA -0.542 44.652 45.100 0.157 0.000 1.083 47 G HN 1.132 nan 8.290 nan 0.000 0.500 48 L N 1.663 122.989 121.223 0.173 0.000 2.513 48 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 48 L C 2.083 179.051 176.870 0.163 0.000 1.187 48 L CA 1.552 56.480 54.840 0.146 0.000 0.895 48 L CB 0.663 42.841 42.059 0.200 0.000 1.147 48 L HN 1.767 nan 8.230 nan 0.000 0.483 49 A N 3.555 126.441 122.820 0.109 0.000 1.883 49 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 49 A C 2.108 179.848 177.584 0.261 0.000 1.186 49 A CA 2.268 54.417 52.037 0.187 0.000 0.624 49 A CB -1.000 17.953 19.000 -0.080 0.000 0.822 49 A HN 0.903 nan 8.150 nan 0.000 0.444 50 T N -0.932 113.724 114.554 0.169 0.000 2.788 50 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 50 T C 1.539 176.314 174.700 0.125 0.000 1.044 50 T CA 1.972 64.162 62.100 0.150 0.000 1.139 50 T CB -0.542 68.397 68.868 0.119 0.000 0.867 50 T HN 0.472 nan 8.240 nan 0.000 0.454 51 D N 0.407 120.891 120.400 0.139 0.000 2.117 51 D HA -0.021 4.619 4.640 -0.000 0.000 0.198 51 D C 2.299 178.610 176.300 0.019 0.000 0.982 51 D CA 0.718 54.760 54.000 0.070 0.000 0.828 51 D CB -0.689 40.204 40.800 0.155 0.000 0.967 51 D HN 0.263 nan 8.370 nan 0.000 0.464 52 V N 1.032 121.034 119.914 0.146 0.000 2.231 52 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 52 V C 2.471 178.616 176.094 0.085 0.000 1.058 52 V CA 2.298 64.718 62.300 0.200 0.000 1.022 52 V CB -0.945 31.110 31.823 0.387 0.000 0.640 52 V HN 0.264 nan 8.190 nan 0.000 0.445 53 T N -0.643 113.981 114.554 0.117 0.000 2.597 53 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 53 T C 1.889 176.516 174.700 -0.122 0.000 1.053 53 T CA 2.435 64.534 62.100 -0.001 0.000 1.165 53 T CB -0.590 68.335 68.868 0.094 0.000 0.863 53 T HN 0.587 nan 8.240 nan 0.000 0.427 54 T N 2.663 117.152 114.554 -0.108 0.000 2.570 54 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 54 T C 1.985 176.480 174.700 -0.342 0.000 1.071 54 T CA 1.160 63.140 62.100 -0.200 0.000 1.172 54 T CB -0.618 68.127 68.868 -0.205 0.000 0.864 54 T HN 0.185 nan 8.240 nan 0.000 0.421 55 L N 1.322 122.284 121.223 -0.435 0.000 2.043 55 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 55 L C 2.611 179.282 176.870 -0.331 0.000 1.075 55 L CA 1.852 56.373 54.840 -0.531 0.000 0.752 55 L CB -1.069 40.782 42.059 -0.346 0.000 0.891 55 L HN 0.389 nan 8.230 nan 0.000 0.432 56 N N 0.501 119.066 118.700 -0.224 0.000 2.043 56 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 56 N C 1.700 177.111 175.510 -0.164 0.000 1.037 56 N CA 1.863 54.763 53.050 -0.250 0.000 0.851 56 N CB -0.060 37.850 38.487 -0.962 0.000 1.027 56 N HN 0.336 nan 8.380 nan 0.000 0.422 57 E N -0.012 120.058 120.200 -0.216 0.000 2.058 57 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 57 E C 2.073 178.582 176.600 -0.151 0.000 0.997 57 E CA 1.431 57.750 56.400 -0.135 0.000 0.801 57 E CB -0.311 29.320 29.700 -0.115 0.000 0.746 57 E HN 0.526 nan 8.360 nan 0.000 0.450 58 M N 0.512 119.927 119.600 -0.308 0.000 2.082 58 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 58 M C 1.945 178.014 176.300 -0.385 0.000 1.071 58 M CA 1.868 56.900 55.300 -0.447 0.000 1.103 58 M CB -0.229 31.950 32.600 -0.702 0.000 1.307 58 M HN 0.041 nan 8.290 nan 0.000 0.409 59 F N -0.430 119.387 119.950 -0.222 0.000 2.333 59 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 59 F C 2.581 178.083 175.800 -0.497 0.000 1.083 59 F CA 1.031 58.839 58.000 -0.321 0.000 1.395 59 F CB -0.475 38.319 39.000 -0.343 0.000 1.056 59 F HN 0.224 nan 8.300 nan 0.000 0.529 60 R N -0.278 120.107 120.500 -0.190 0.000 2.070 60 R HA -0.231 4.109 4.340 -0.000 0.000 0.232 60 R C 2.244 178.549 176.300 0.009 0.000 1.138 60 R CA 1.785 57.831 56.100 -0.091 0.000 0.936 60 R CB -0.828 29.507 30.300 0.058 0.000 0.839 60 R HN 0.244 nan 8.270 nan 0.000 0.429 61 Y N 1.747 121.990 120.300 -0.095 0.000 1.956 61 Y HA -0.359 4.191 4.550 -0.000 0.000 0.258 61 Y C 1.956 177.832 175.900 -0.040 0.000 1.152 61 Y CA 2.272 60.334 58.100 -0.064 0.000 1.093 61 Y CB -0.386 38.026 38.460 -0.080 0.000 0.945 61 Y HN 0.021 nan 8.280 nan 0.000 0.488 62 K N -0.901 119.706 120.400 0.345 0.000 2.059 62 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 62 K C 2.018 178.727 176.600 0.182 0.000 1.050 62 K CA 2.472 58.912 56.287 0.255 0.000 0.927 62 K CB -0.747 31.850 32.500 0.162 0.000 0.714 62 K HN 0.643 nan 8.250 nan 0.000 0.447 63 T N -0.406 114.194 114.554 0.078 0.000 2.867 63 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 63 T C 1.688 176.431 174.700 0.072 0.000 1.057 63 T CA 1.209 63.313 62.100 0.006 0.000 1.136 63 T CB -0.218 68.526 68.868 -0.207 0.000 0.874 63 T HN 0.057 nan 8.240 nan 0.000 0.466 64 N N 1.740 120.467 118.700 0.046 0.000 2.039 64 N HA 0.071 4.811 4.740 -0.000 0.000 0.193 64 N C 1.936 177.478 175.510 0.054 0.000 1.044 64 N CA 1.141 54.209 53.050 0.030 0.000 0.847 64 N CB -0.720 37.754 38.487 -0.020 0.000 1.030 64 N HN 0.358 nan 8.380 nan 0.000 0.422 65 L N -0.237 121.018 121.223 0.053 0.000 2.043 65 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 65 L C 2.285 179.216 176.870 0.101 0.000 1.075 65 L CA 1.354 56.223 54.840 0.049 0.000 0.752 65 L CB -0.621 41.475 42.059 0.062 0.000 0.891 65 L HN 0.214 nan 8.230 nan 0.000 0.432 66 Y N 1.101 121.417 120.300 0.027 0.000 2.081 66 Y HA -0.369 4.181 4.550 -0.000 0.000 0.280 66 Y C 2.773 178.682 175.900 0.015 0.000 1.163 66 Y CA 2.133 60.251 58.100 0.031 0.000 1.135 66 Y CB -0.205 38.286 38.460 0.050 0.000 0.970 66 Y HN 0.008 nan 8.280 nan 0.000 0.498 67 K N 0.002 120.561 120.400 0.265 0.000 2.057 67 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 67 K C 2.051 178.655 176.600 0.007 0.000 1.049 67 K CA 1.697 58.068 56.287 0.139 0.000 0.931 67 K CB -0.322 32.255 32.500 0.127 0.000 0.714 67 K HN 0.428 nan 8.250 nan 0.000 0.440 68 L N 0.751 121.975 121.223 0.002 0.000 1.976 68 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 68 L C 2.415 179.250 176.870 -0.058 0.000 1.071 68 L CA 1.551 56.375 54.840 -0.027 0.000 0.746 68 L CB -0.466 41.578 42.059 -0.026 0.000 0.890 68 L HN 0.144 nan 8.230 nan 0.000 0.432 69 K N -0.078 120.275 120.400 -0.078 0.000 2.152 69 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 69 K C 1.521 178.025 176.600 -0.159 0.000 1.048 69 K CA 1.220 57.443 56.287 -0.107 0.000 0.933 69 K CB 0.008 32.444 32.500 -0.106 0.000 0.721 69 K HN 0.454 nan 8.250 nan 0.000 0.447 70 E N 0.199 120.256 120.200 -0.237 0.000 2.526 70 E HA 0.018 4.368 4.350 -0.000 0.000 0.208 70 E C -0.688 175.830 176.600 -0.136 0.000 0.997 70 E CA -0.041 56.209 56.400 -0.251 0.000 0.961 70 E CB 0.629 30.025 29.700 -0.506 0.000 1.030 70 E HN 0.219 nan 8.360 nan 0.000 0.483 71 E N 1.331 121.477 120.200 -0.089 0.000 2.228 71 E HA -0.253 4.097 4.350 -0.000 0.000 0.213 71 E C -0.236 176.351 176.600 -0.022 0.000 1.282 71 E CA 0.746 57.121 56.400 -0.042 0.000 0.707 71 E CB -1.393 28.284 29.700 -0.039 0.000 1.150 71 E HN 0.371 nan 8.360 nan 0.000 0.362 72 R N -2.106 118.397 120.500 0.006 0.000 2.728 72 R HA 0.656 4.996 4.340 -0.000 0.000 0.259 72 R C -1.472 174.913 176.300 0.141 0.000 1.057 72 R CA -0.378 55.751 56.100 0.048 0.000 0.908 72 R CB 0.803 31.126 30.300 0.040 0.000 1.259 72 R HN 0.082 nan 8.270 nan 0.000 0.472 73 A N 3.459 126.349 122.820 0.117 0.000 2.363 73 A HA 0.392 4.712 4.320 -0.000 0.000 0.270 73 A C 0.229 177.947 177.584 0.223 0.000 1.121 73 A CA -0.730 51.397 52.037 0.151 0.000 0.800 73 A CB 0.258 19.297 19.000 0.064 0.000 1.052 73 A HN 0.761 nan 8.150 nan 0.000 0.493 74 I N 1.657 122.316 120.570 0.148 0.000 2.815 74 I HA 0.055 4.225 4.170 -0.000 0.000 0.291 74 I C 0.138 176.275 176.117 0.033 0.000 1.209 74 I CA 0.231 61.479 61.300 -0.087 0.000 1.431 74 I CB 0.468 38.116 38.000 -0.585 0.000 1.351 74 I HN 0.610 nan 8.210 nan 0.000 0.585 75 E N 7.913 128.125 120.200 0.020 0.000 2.250 75 E HA 0.279 4.629 4.350 -0.000 0.000 0.269 75 E C -1.959 174.584 176.600 -0.095 0.000 1.018 75 E CA -1.864 54.544 56.400 0.012 0.000 0.873 75 E CB 0.941 30.665 29.700 0.041 0.000 1.134 75 E HN 0.421 nan 8.360 nan 0.000 0.403 76 P HA -0.177 nan 4.420 nan 0.000 0.210 76 P C 0.824 177.946 177.300 -0.297 0.000 1.185 76 P CA 1.349 64.358 63.100 -0.151 0.000 0.924 76 P CB 0.279 31.889 31.700 -0.150 0.000 0.786 77 E N -1.060 118.726 120.200 -0.689 0.000 2.200 77 E HA -0.225 4.125 4.350 -0.000 0.000 0.211 77 E C 1.944 178.402 176.600 -0.237 0.000 1.048 77 E CA 2.367 58.363 56.400 -0.675 0.000 0.851 77 E CB -1.109 28.300 29.700 -0.486 0.000 0.747 77 E HN 0.276 nan 8.360 nan 0.000 0.462 78 T N -0.261 114.211 114.554 -0.137 0.000 2.698 78 T HA -0.101 4.249 4.350 -0.000 0.000 0.260 78 T C 1.440 176.129 174.700 -0.019 0.000 1.044 78 T CA 0.992 63.063 62.100 -0.048 0.000 1.149 78 T CB -0.513 68.343 68.868 -0.020 0.000 0.864 78 T HN 0.153 nan 8.240 nan 0.000 0.419 79 F N 2.293 122.134 119.950 -0.181 0.000 2.115 79 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 79 F C 2.399 178.135 175.800 -0.107 0.000 1.092 79 F CA 1.493 59.380 58.000 -0.187 0.000 1.245 79 F CB -1.104 37.782 39.000 -0.190 0.000 0.995 79 F HN 0.113 nan 8.300 nan 0.000 0.481 80 T N 0.429 114.968 114.554 -0.025 0.000 2.607 80 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 80 T C 1.897 176.592 174.700 -0.009 0.000 1.049 80 T CA 1.750 63.892 62.100 0.069 0.000 1.162 80 T CB -0.361 68.657 68.868 0.250 0.000 0.863 80 T HN 0.294 nan 8.240 nan 0.000 0.424 81 Q N 0.384 120.179 119.800 -0.009 0.000 2.152 81 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 81 Q C 2.417 178.369 176.000 -0.080 0.000 0.985 81 Q CA 1.065 56.860 55.803 -0.014 0.000 0.863 81 Q CB -0.694 28.040 28.738 -0.008 0.000 0.904 81 Q HN 0.409 nan 8.270 nan 0.000 0.422 82 L N -0.027 121.095 121.223 -0.169 0.000 2.056 82 L HA -0.113 4.226 4.340 -0.000 0.000 0.207 82 L C 2.202 178.930 176.870 -0.237 0.000 1.078 82 L CA 1.289 56.020 54.840 -0.181 0.000 0.749 82 L CB -0.598 41.331 42.059 -0.216 0.000 0.901 82 L HN -0.076 nan 8.230 nan 0.000 0.433 83 V N -0.922 118.684 119.914 -0.514 0.000 2.261 83 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 83 V C 2.769 178.667 176.094 -0.326 0.000 1.047 83 V CA 1.881 63.859 62.300 -0.537 0.000 1.015 83 V CB -0.750 30.499 31.823 -0.957 0.000 0.642 83 V HN 0.669 nan 8.190 nan 0.000 0.446 84 S N 0.614 116.175 115.700 -0.233 0.000 2.359 84 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 84 S C 2.316 176.907 174.600 -0.015 0.000 1.039 84 S CA 2.559 60.719 58.200 -0.066 0.000 1.042 84 S CB -0.487 62.769 63.200 0.094 0.000 0.915 84 S HN 0.831 nan 8.310 nan 0.000 0.439 85 S N 0.601 116.288 115.700 -0.022 0.000 2.382 85 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 85 S C 2.050 176.668 174.600 0.029 0.000 1.027 85 S CA 1.487 59.689 58.200 0.004 0.000 0.991 85 S CB -0.943 62.249 63.200 -0.013 0.000 0.823 85 S HN 0.498 nan 8.310 nan 0.000 0.469 86 S N 2.046 117.753 115.700 0.012 0.000 2.399 86 S HA 0.109 4.579 4.470 -0.000 0.000 0.231 86 S C 1.737 176.356 174.600 0.031 0.000 1.022 86 S CA 1.288 59.498 58.200 0.018 0.000 0.983 86 S CB -0.504 62.724 63.200 0.046 0.000 0.803 86 S HN 0.466 nan 8.310 nan 0.000 0.480 87 L N -0.915 120.324 121.223 0.028 0.000 2.084 87 L HA 0.039 4.379 4.340 -0.000 0.000 0.202 87 L C 2.181 179.046 176.870 -0.008 0.000 1.074 87 L CA 1.178 56.034 54.840 0.027 0.000 0.757 87 L CB -0.642 41.404 42.059 -0.023 0.000 0.918 87 L HN 0.255 nan 8.230 nan 0.000 0.444 88 Y N 1.144 121.391 120.300 -0.089 0.000 2.384 88 Y HA -0.294 4.256 4.550 -0.000 0.000 0.289 88 Y C 2.531 178.355 175.900 -0.128 0.000 1.152 88 Y CA 1.490 59.521 58.100 -0.116 0.000 1.258 88 Y CB -0.031 38.378 38.460 -0.085 0.000 0.979 88 Y HN 0.248 nan 8.280 nan 0.000 0.549 89 E N -0.053 120.188 120.200 0.069 0.000 2.265 89 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 89 E C 0.772 177.315 176.600 -0.096 0.000 0.996 89 E CA 0.615 57.025 56.400 0.017 0.000 0.832 89 E CB 0.150 29.853 29.700 0.004 0.000 0.756 89 E HN 0.184 nan 8.360 nan 0.000 0.491 90 R N 0.273 120.659 120.500 -0.190 0.000 2.865 90 R HA 0.110 4.450 4.340 -0.000 0.000 0.370 90 R C 0.994 177.068 176.300 -0.377 0.000 1.168 90 R CA -0.134 55.799 56.100 -0.278 0.000 1.058 90 R CB 0.282 30.338 30.300 -0.406 0.000 1.419 90 R HN 0.020 nan 8.270 nan 0.000 0.580 91 R N 0.086 120.262 120.500 -0.539 0.000 2.170 91 R HA -0.079 4.261 4.340 -0.000 0.000 0.242 91 R C 0.469 176.249 176.300 -0.866 0.000 1.145 91 R CA 1.709 57.283 56.100 -0.876 0.000 0.984 91 R CB -0.315 29.133 30.300 -1.420 0.000 0.869 91 R HN 0.173 nan 8.270 nan 0.000 0.455 92 F N -1.401 118.412 119.950 -0.229 0.000 2.639 92 F HA 0.414 4.941 4.527 -0.000 0.000 0.300 92 F C 0.702 176.406 175.800 -0.159 0.000 1.109 92 F CA 0.161 58.062 58.000 -0.166 0.000 1.335 92 F CB 1.430 40.356 39.000 -0.122 0.000 1.014 92 F HN 0.163 nan 8.300 nan 0.000 0.537 93 G N 1.756 110.473 108.800 -0.139 0.000 4.494 93 G HA2 0.128 4.088 3.960 -0.000 0.000 0.238 93 G HA3 0.128 4.088 3.960 -0.000 0.000 0.238 93 G C -2.827 171.843 174.900 -0.383 0.000 3.102 93 G CA -0.643 44.345 45.100 -0.186 0.000 0.616 93 G HN -0.148 nan 8.290 nan 0.000 0.237 94 P HA 0.148 nan 4.420 nan 0.000 0.271 94 P C -0.791 176.075 177.300 -0.723 0.000 1.233 94 P CA -0.076 62.699 63.100 -0.541 0.000 0.789 94 P CB 1.179 32.625 31.700 -0.423 0.000 0.951 95 Y N -0.286 119.751 120.300 -0.437 0.000 2.336 95 Y HA 0.227 4.777 4.550 -0.000 0.000 0.335 95 Y C 0.676 176.360 175.900 -0.360 0.000 1.046 95 Y CA -0.607 57.291 58.100 -0.337 0.000 1.198 95 Y CB 0.328 38.688 38.460 -0.166 0.000 1.182 95 Y HN 0.143 nan 8.280 nan 0.000 0.502 96 F N 4.515 124.557 119.950 0.153 0.000 2.566 96 F HA 0.343 4.870 4.527 -0.000 0.000 0.349 96 F C 0.328 176.195 175.800 0.113 0.000 1.245 96 F CA -0.508 57.553 58.000 0.102 0.000 1.169 96 F CB -0.490 38.554 39.000 0.074 0.000 1.470 96 F HN 0.201 nan 8.300 nan 0.000 0.634 97 V N -0.744 119.302 119.914 0.221 0.000 3.080 97 V HA 1.041 5.161 4.120 -0.000 0.000 0.311 97 V C -0.231 175.970 176.094 0.178 0.000 1.389 97 V CA -1.010 61.406 62.300 0.194 0.000 1.049 97 V CB 1.731 33.651 31.823 0.162 0.000 1.078 97 V HN 0.434 nan 8.190 nan 0.000 0.468 98 G N 0.595 109.506 108.800 0.184 0.000 3.594 98 G HA2 0.618 4.578 3.960 -0.000 0.000 0.295 98 G HA3 0.618 4.578 3.960 -0.000 0.000 0.295 98 G C -3.145 171.901 174.900 0.243 0.000 1.576 98 G CA -0.917 44.305 45.100 0.205 0.000 0.661 98 G HN 0.639 nan 8.290 nan 0.000 0.452 99 P HA 0.342 nan 4.420 nan 0.000 0.268 99 P C -0.185 177.396 177.300 0.468 0.000 1.208 99 P CA -0.114 63.194 63.100 0.347 0.000 0.777 99 P CB 1.591 33.400 31.700 0.181 0.000 0.875 100 V N 2.796 122.914 119.914 0.340 0.000 2.841 100 V HA 0.436 4.556 4.120 -0.000 0.000 0.310 100 V C -0.262 175.973 176.094 0.234 0.000 1.090 100 V CA -0.608 61.815 62.300 0.204 0.000 0.930 100 V CB 2.543 34.425 31.823 0.099 0.000 1.014 100 V HN 0.198 nan 8.190 nan 0.000 0.425 101 V N 2.558 122.574 119.914 0.171 0.000 2.735 101 V HA 0.992 5.112 4.120 -0.000 0.000 0.310 101 V C -0.146 176.041 176.094 0.155 0.000 1.061 101 V CA -0.208 62.232 62.300 0.234 0.000 0.913 101 V CB 1.983 34.019 31.823 0.355 0.000 1.005 101 V HN 1.186 nan 8.190 nan 0.000 0.428 102 A N 2.619 125.557 122.820 0.198 0.000 2.574 102 A HA 1.033 5.353 4.320 -0.000 0.000 0.297 102 A C -0.275 177.431 177.584 0.203 0.000 1.062 102 A CA 0.115 52.245 52.037 0.156 0.000 0.686 102 A CB 2.029 21.064 19.000 0.058 0.000 1.285 102 A HN 1.823 nan 8.150 nan 0.000 0.403 103 G N -0.352 108.559 108.800 0.185 0.000 2.323 103 G HA2 0.561 4.521 3.960 -0.000 0.000 0.291 103 G HA3 0.561 4.521 3.960 -0.000 0.000 0.291 103 G C -1.485 173.503 174.900 0.147 0.000 1.278 103 G CA 0.017 45.208 45.100 0.151 0.000 0.860 103 G HN 1.096 nan 8.290 nan 0.000 0.504 104 I N -0.468 120.174 120.570 0.120 0.000 3.343 104 I HA 0.479 4.649 4.170 -0.000 0.000 0.315 104 I C 1.788 178.009 176.117 0.172 0.000 1.153 104 I CA -0.053 61.337 61.300 0.151 0.000 0.952 104 I CB 2.016 40.109 38.000 0.156 0.000 1.287 104 I HN 1.461 nan 8.210 nan 0.000 0.472 105 S N 1.245 116.970 115.700 0.041 0.000 2.508 105 S HA -0.358 4.112 4.470 -0.000 0.000 0.259 105 S C 1.523 176.152 174.600 0.049 0.000 1.344 105 S CA 2.082 60.306 58.200 0.041 0.000 1.576 105 S CB -2.023 61.200 63.200 0.039 0.000 2.095 105 S HN 2.421 nan 8.310 nan 0.000 0.730 106 G N 1.682 110.519 108.800 0.062 0.000 2.267 106 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.257 106 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.257 106 G C -0.031 174.916 174.900 0.079 0.000 0.998 106 G CA 1.141 46.281 45.100 0.068 0.000 0.620 106 G HN 1.643 nan 8.290 nan 0.000 0.529 107 K N 1.443 121.892 120.400 0.081 0.000 2.451 107 K HA 0.435 4.755 4.320 -0.000 0.000 0.280 107 K C -2.584 174.094 176.600 0.130 0.000 1.020 107 K CA -1.063 55.282 56.287 0.096 0.000 1.008 107 K CB 0.815 33.372 32.500 0.095 0.000 0.917 107 K HN 0.140 nan 8.250 nan 0.000 0.478 108 P HA 0.126 nan 4.420 nan 0.000 0.272 108 P C -1.380 176.045 177.300 0.209 0.000 1.223 108 P CA -0.213 62.972 63.100 0.142 0.000 0.784 108 P CB 0.306 32.063 31.700 0.096 0.000 0.923 109 F N 3.112 123.078 119.950 0.026 0.000 2.596 109 F HA 0.644 5.171 4.527 -0.000 0.000 0.311 109 F C -1.344 174.459 175.800 0.005 0.000 1.116 109 F CA -0.776 57.231 58.000 0.012 0.000 0.957 109 F CB 1.166 40.176 39.000 0.017 0.000 1.250 109 F HN 0.213 nan 8.300 nan 0.000 0.444 110 I N 2.515 122.615 120.570 -0.782 0.000 2.913 110 I HA 1.015 5.185 4.170 -0.000 0.000 0.302 110 I C -1.630 174.016 176.117 -0.784 0.000 1.246 110 I CA -0.954 60.043 61.300 -0.505 0.000 1.010 110 I CB 1.975 39.813 38.000 -0.270 0.000 1.259 110 I HN 0.868 nan 8.210 nan 0.000 0.434 111 A N 2.624 125.176 122.820 -0.446 0.000 2.599 111 A HA 0.920 5.240 4.320 -0.000 0.000 0.294 111 A C -0.854 176.424 177.584 -0.510 0.000 1.055 111 A CA -0.082 51.672 52.037 -0.472 0.000 0.683 111 A CB 1.317 20.067 19.000 -0.416 0.000 1.278 111 A HN 1.377 nan 8.150 nan 0.000 0.412 112 G N -0.706 107.707 108.800 -0.645 0.000 2.730 112 G HA2 0.878 4.838 3.960 -0.000 0.000 0.289 112 G HA3 0.878 4.838 3.960 -0.000 0.000 0.289 112 G C -1.200 173.163 174.900 -0.894 0.000 1.341 112 G CA -0.712 44.002 45.100 -0.643 0.000 0.932 112 G HN 0.919 nan 8.290 nan 0.000 0.481 113 F N -0.588 119.380 119.950 0.030 0.000 2.645 113 F HA 0.455 4.982 4.527 -0.000 0.000 0.310 113 F C -0.378 175.455 175.800 0.055 0.000 1.102 113 F CA -1.270 56.754 58.000 0.040 0.000 0.952 113 F CB 1.893 40.917 39.000 0.040 0.000 1.326 113 F HN 0.584 nan 8.300 nan 0.000 0.456 114 D N 0.691 121.248 120.400 0.262 0.000 2.478 114 D HA 0.188 4.828 4.640 -0.000 0.000 0.269 114 D C 1.213 177.612 176.300 0.166 0.000 1.232 114 D CA -0.706 53.402 54.000 0.179 0.000 1.059 114 D CB 0.317 41.193 40.800 0.127 0.000 1.104 114 D HN 0.732 nan 8.370 nan 0.000 0.566 115 L N -1.775 119.521 121.223 0.121 0.000 2.450 115 L HA 0.040 4.380 4.340 -0.000 0.000 0.224 115 L C 1.182 178.060 176.870 0.012 0.000 1.149 115 L CA 1.163 56.050 54.840 0.077 0.000 0.816 115 L CB -0.813 41.292 42.059 0.076 0.000 0.932 115 L HN 0.534 nan 8.230 nan 0.000 0.449 116 I N -3.792 116.791 120.570 0.022 0.000 3.856 116 I HA 0.613 4.783 4.170 -0.000 0.000 0.330 116 I C 1.027 177.190 176.117 0.077 0.000 1.546 116 I CA 0.100 61.381 61.300 -0.032 0.000 1.132 116 I CB 0.402 38.313 38.000 -0.148 0.000 1.157 116 I HN 0.191 nan 8.210 nan 0.000 0.440 117 G N 1.117 109.992 108.800 0.124 0.000 2.194 117 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.236 117 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.236 117 G C 0.421 175.477 174.900 0.262 0.000 0.987 117 G CA -0.042 45.172 45.100 0.189 0.000 0.635 117 G HN 0.565 nan 8.290 nan 0.000 0.520 118 C N 2.354 121.781 119.300 0.211 0.000 2.638 118 C HA 0.500 4.960 4.460 -0.000 0.000 0.410 118 C C 1.308 176.403 174.990 0.175 0.000 1.404 118 C CA -0.582 58.531 59.018 0.157 0.000 1.651 118 C CB -1.542 26.262 27.740 0.106 0.000 2.495 118 C HN 0.354 nan 8.230 nan 0.000 0.606 119 I N 6.074 126.716 120.570 0.121 0.000 2.441 119 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 119 I C 0.138 176.194 176.117 -0.101 0.000 1.049 119 I CA 0.353 61.648 61.300 -0.008 0.000 1.381 119 I CB 0.708 38.722 38.000 0.023 0.000 1.409 119 I HN 0.621 nan 8.210 nan 0.000 0.523 120 D N 7.106 127.369 120.400 -0.230 0.000 2.441 120 D HA 0.202 4.842 4.640 -0.000 0.000 0.231 120 D C -0.523 175.631 176.300 -0.244 0.000 1.073 120 D CA -0.292 53.600 54.000 -0.180 0.000 0.850 120 D CB 0.908 41.622 40.800 -0.144 0.000 1.062 120 D HN 0.538 nan 8.370 nan 0.000 0.524 121 E N 2.232 122.321 120.200 -0.186 0.000 2.227 121 E HA 0.343 4.693 4.350 -0.000 0.000 0.268 121 E C 0.189 176.663 176.600 -0.211 0.000 0.990 121 E CA -0.547 55.725 56.400 -0.212 0.000 0.856 121 E CB 1.082 30.713 29.700 -0.114 0.000 1.159 121 E HN 0.435 nan 8.360 nan 0.000 0.401 122 K N 0.747 121.026 120.400 -0.201 0.000 2.483 122 K HA 0.152 4.472 4.320 -0.000 0.000 0.206 122 K C -0.221 176.296 176.600 -0.139 0.000 1.086 122 K CA 0.049 56.248 56.287 -0.147 0.000 1.052 122 K CB 0.562 33.024 32.500 -0.063 0.000 0.904 122 K HN 0.358 nan 8.250 nan 0.000 0.557 123 D N 0.727 120.968 120.400 -0.266 0.000 3.234 123 D HA 0.138 4.778 4.640 -0.000 0.000 0.281 123 D C 0.293 176.375 176.300 -0.363 0.000 1.405 123 D CA 0.355 54.124 54.000 -0.385 0.000 1.115 123 D CB -0.119 40.387 40.800 -0.490 0.000 1.198 123 D HN 0.235 nan 8.370 nan 0.000 0.388 124 F N -1.138 118.581 119.950 -0.384 0.000 2.668 124 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 124 F C -1.547 174.117 175.800 -0.227 0.000 1.117 124 F CA -1.506 56.314 58.000 -0.300 0.000 0.951 124 F CB 1.583 40.387 39.000 -0.327 0.000 1.323 124 F HN -0.198 nan 8.300 nan 0.000 0.451 125 I N 2.864 123.406 120.570 -0.046 0.000 2.769 125 I HA 0.697 4.867 4.170 -0.000 0.000 0.298 125 I C -0.727 175.315 176.117 -0.125 0.000 1.128 125 I CA -0.903 60.311 61.300 -0.143 0.000 1.031 125 I CB 2.018 39.917 38.000 -0.168 0.000 1.235 125 I HN 0.827 nan 8.210 nan 0.000 0.423 126 V N 1.374 121.135 119.914 -0.256 0.000 3.130 126 V HA 0.986 5.106 4.120 -0.000 0.000 0.310 126 V C -0.611 175.381 176.094 -0.169 0.000 1.158 126 V CA -0.638 61.501 62.300 -0.268 0.000 1.029 126 V CB 2.064 33.575 31.823 -0.521 0.000 1.057 126 V HN 0.902 nan 8.190 nan 0.000 0.436 127 S N 0.078 115.726 115.700 -0.087 0.000 2.586 127 S HA 0.844 5.314 4.470 -0.000 0.000 0.277 127 S C -0.422 174.192 174.600 0.023 0.000 1.131 127 S CA 0.828 59.029 58.200 0.002 0.000 0.848 127 S CB 1.006 64.237 63.200 0.053 0.000 1.091 127 S HN 3.114 nan 8.310 nan 0.000 0.453 128 G N 1.445 110.276 108.800 0.052 0.000 2.371 128 G HA2 0.111 4.071 3.960 -0.000 0.000 0.663 128 G HA3 0.111 4.071 3.960 -0.000 0.000 0.663 128 G C 0.535 175.462 174.900 0.044 0.000 1.311 128 G CA 0.737 45.867 45.100 0.050 0.000 0.985 128 G HN 1.744 nan 8.290 nan 0.000 0.566 129 T N -1.880 112.693 114.554 0.032 0.000 2.881 129 T HA 0.261 4.611 4.350 -0.000 0.000 0.270 129 T C 1.768 176.482 174.700 0.024 0.000 1.068 129 T CA 2.194 64.307 62.100 0.023 0.000 1.131 129 T CB 0.023 68.893 68.868 0.004 0.000 0.871 129 T HN 2.050 nan 8.240 nan 0.000 0.479 130 A N 1.479 124.311 122.820 0.019 0.000 3.003 130 A HA 0.593 4.913 4.320 -0.000 0.000 0.301 130 A C 1.958 179.559 177.584 0.028 0.000 1.280 130 A CA 0.023 52.072 52.037 0.019 0.000 0.973 130 A CB -0.391 18.612 19.000 0.004 0.000 1.110 130 A HN 0.491 nan 8.150 nan 0.000 0.590 131 S N 0.345 116.077 115.700 0.054 0.000 2.348 131 S HA -0.198 4.272 4.470 -0.000 0.000 0.221 131 S C 1.332 176.045 174.600 0.188 0.000 1.033 131 S CA 1.531 59.778 58.200 0.078 0.000 1.010 131 S CB -0.429 62.856 63.200 0.142 0.000 0.891 131 S HN 0.543 nan 8.310 nan 0.000 0.442 132 D N 1.783 122.301 120.400 0.198 0.000 2.116 132 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 132 D C 2.266 178.664 176.300 0.164 0.000 0.998 132 D CA 1.621 55.744 54.000 0.204 0.000 0.836 132 D CB -0.554 40.311 40.800 0.107 0.000 0.951 132 D HN 0.454 nan 8.370 nan 0.000 0.449 133 Q N 0.204 120.057 119.800 0.089 0.000 1.975 133 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 133 Q C 2.532 178.555 176.000 0.039 0.000 0.990 133 Q CA 0.780 56.614 55.803 0.050 0.000 0.845 133 Q CB -0.511 28.239 28.738 0.020 0.000 0.913 133 Q HN 0.279 nan 8.270 nan 0.000 0.420 134 L N -0.627 120.596 121.223 0.000 0.000 2.034 134 L HA -0.264 4.076 4.340 -0.000 0.000 0.217 134 L C 2.237 179.062 176.870 -0.074 0.000 1.077 134 L CA 1.327 56.122 54.840 -0.075 0.000 0.769 134 L CB -0.520 41.456 42.059 -0.138 0.000 0.890 134 L HN 0.220 nan 8.230 nan 0.000 0.435 135 F N 0.230 120.191 119.950 0.018 0.000 2.091 135 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 135 F C 2.487 178.270 175.800 -0.029 0.000 1.103 135 F CA 1.623 59.658 58.000 0.058 0.000 1.228 135 F CB -1.299 37.760 39.000 0.099 0.000 0.984 135 F HN 0.048 nan 8.300 nan 0.000 0.477 136 G N -0.297 108.612 108.800 0.183 0.000 2.491 136 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 136 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 136 G C 1.688 176.585 174.900 -0.005 0.000 1.180 136 G CA 1.162 46.308 45.100 0.076 0.000 0.774 136 G HN 0.097 nan 8.290 nan 0.000 0.562 137 M N 0.459 120.035 119.600 -0.041 0.000 2.082 137 M HA -0.100 4.380 4.480 -0.000 0.000 0.258 137 M C 2.865 179.068 176.300 -0.162 0.000 1.071 137 M CA 0.965 56.212 55.300 -0.087 0.000 1.103 137 M CB -1.753 30.791 32.600 -0.093 0.000 1.307 137 M HN 0.325 nan 8.290 nan 0.000 0.409 138 C N 0.153 119.274 119.300 -0.298 0.000 2.396 138 C HA -0.193 4.267 4.460 -0.000 0.000 0.281 138 C C 2.640 177.293 174.990 -0.562 0.000 1.208 138 C CA 1.442 60.092 59.018 -0.613 0.000 1.754 138 C CB -1.273 25.696 27.740 -1.284 0.000 2.044 138 C HN 0.577 nan 8.230 nan 0.000 0.449 139 E N 0.824 120.748 120.200 -0.462 0.000 2.253 139 E HA -0.176 4.174 4.350 -0.000 0.000 0.202 139 E C 2.122 178.717 176.600 -0.009 0.000 1.014 139 E CA 1.738 58.092 56.400 -0.077 0.000 0.823 139 E CB -0.131 29.655 29.700 0.143 0.000 0.736 139 E HN 0.611 nan 8.360 nan 0.000 0.478 140 S N -1.205 114.467 115.700 -0.047 0.000 2.384 140 S HA 0.117 4.587 4.470 -0.000 0.000 0.217 140 S C 1.769 176.360 174.600 -0.016 0.000 1.041 140 S CA 0.468 58.659 58.200 -0.014 0.000 0.948 140 S CB -0.112 63.077 63.200 -0.019 0.000 0.872 140 S HN 0.211 nan 8.310 nan 0.000 0.512 141 L N 0.175 121.371 121.223 -0.045 0.000 2.083 141 L HA -0.024 4.315 4.340 -0.000 0.000 0.209 141 L C 1.033 177.895 176.870 -0.013 0.000 1.083 141 L CA 0.762 55.578 54.840 -0.041 0.000 0.752 141 L CB -0.465 41.554 42.059 -0.065 0.000 0.899 141 L HN 0.311 nan 8.230 nan 0.000 0.433 142 Y N 2.218 122.445 120.300 -0.122 0.000 2.597 142 Y HA 0.063 4.613 4.550 -0.000 0.000 0.336 142 Y C 0.566 176.460 175.900 -0.009 0.000 1.216 142 Y CA -0.480 57.578 58.100 -0.068 0.000 1.463 142 Y CB 0.346 38.759 38.460 -0.079 0.000 1.303 142 Y HN 0.176 nan 8.280 nan 0.000 0.576 143 E N 5.944 125.691 120.200 -0.754 0.000 2.366 143 E HA 0.519 4.869 4.350 -0.000 0.000 0.278 143 E C -3.175 172.951 176.600 -0.791 0.000 0.923 143 E CA -2.645 53.466 56.400 -0.480 0.000 0.761 143 E CB 2.225 31.787 29.700 -0.231 0.000 1.231 143 E HN 0.272 nan 8.360 nan 0.000 0.443 144 P HA 0.161 nan 4.420 nan 0.000 0.274 144 P C -1.056 176.174 177.300 -0.117 0.000 1.231 144 P CA -0.139 62.883 63.100 -0.129 0.000 0.790 144 P CB 0.175 31.896 31.700 0.036 0.000 0.951 145 N N -0.620 118.055 118.700 -0.041 0.000 2.708 145 N HA -0.178 4.562 4.740 -0.000 0.000 0.255 145 N C -0.972 174.510 175.510 -0.047 0.000 1.046 145 N CA -0.087 52.949 53.050 -0.022 0.000 0.715 145 N CB -1.522 36.960 38.487 -0.007 0.000 0.895 145 N HN 0.304 nan 8.380 nan 0.000 0.545 146 L N 0.312 121.498 121.223 -0.062 0.000 2.334 146 L HA 0.316 4.656 4.340 -0.000 0.000 0.277 146 L C 0.999 177.862 176.870 -0.011 0.000 1.075 146 L CA -0.571 54.235 54.840 -0.056 0.000 0.804 146 L CB 0.780 42.785 42.059 -0.089 0.000 1.174 146 L HN 0.154 nan 8.230 nan 0.000 0.438 147 E N 2.748 122.945 120.200 -0.004 0.000 2.343 147 E HA 0.138 4.488 4.350 -0.000 0.000 0.269 147 E C -1.668 174.948 176.600 0.026 0.000 1.047 147 E CA -1.668 54.739 56.400 0.011 0.000 0.874 147 E CB 1.138 30.842 29.700 0.008 0.000 1.033 147 E HN 0.315 nan 8.360 nan 0.000 0.409 148 P HA -0.241 nan 4.420 nan 0.000 0.219 148 P C 0.661 177.994 177.300 0.055 0.000 1.158 148 P CA 1.702 64.822 63.100 0.033 0.000 0.895 148 P CB 0.355 32.061 31.700 0.010 0.000 0.792 149 E N -1.219 119.007 120.200 0.044 0.000 2.106 149 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 149 E C 1.729 178.400 176.600 0.118 0.000 0.984 149 E CA 1.143 57.585 56.400 0.070 0.000 0.806 149 E CB -0.662 29.061 29.700 0.038 0.000 0.750 149 E HN 0.337 nan 8.360 nan 0.000 0.458 150 D N 0.059 120.501 120.400 0.069 0.000 2.106 150 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 150 D C 2.026 178.356 176.300 0.051 0.000 0.977 150 D CA 0.496 54.523 54.000 0.045 0.000 0.844 150 D CB -0.495 40.307 40.800 0.004 0.000 1.002 150 D HN 0.068 nan 8.370 nan 0.000 0.461 151 L N 0.728 121.983 121.223 0.053 0.000 2.089 151 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 151 L C 2.153 179.080 176.870 0.096 0.000 1.079 151 L CA 1.424 56.299 54.840 0.058 0.000 0.758 151 L CB -0.635 41.468 42.059 0.074 0.000 0.891 151 L HN -0.052 nan 8.230 nan 0.000 0.433 152 F N 0.640 120.578 119.950 -0.019 0.000 2.095 152 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 152 F C 2.312 178.096 175.800 -0.027 0.000 1.104 152 F CA 2.052 60.037 58.000 -0.025 0.000 1.232 152 F CB -0.505 38.480 39.000 -0.026 0.000 0.987 152 F HN 0.201 nan 8.300 nan 0.000 0.475 153 E N 0.159 120.218 120.200 -0.235 0.000 2.023 153 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 153 E C 2.271 178.700 176.600 -0.284 0.000 1.003 153 E CA 2.068 58.252 56.400 -0.360 0.000 0.809 153 E CB -1.274 28.342 29.700 -0.140 0.000 0.755 153 E HN 0.386 nan 8.360 nan 0.000 0.449 154 T N 2.510 116.975 114.554 -0.149 0.000 2.597 154 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 154 T C 2.035 176.664 174.700 -0.119 0.000 1.053 154 T CA 1.652 63.687 62.100 -0.109 0.000 1.165 154 T CB -0.502 68.333 68.868 -0.055 0.000 0.863 154 T HN 0.203 nan 8.240 nan 0.000 0.427 155 I N 0.438 120.950 120.570 -0.097 0.000 2.226 155 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 155 I C 2.453 178.485 176.117 -0.142 0.000 1.100 155 I CA 1.288 62.537 61.300 -0.085 0.000 1.374 155 I CB -0.168 37.819 38.000 -0.022 0.000 1.057 155 I HN 0.166 nan 8.210 nan 0.000 0.413 156 S N 0.564 116.109 115.700 -0.258 0.000 2.359 156 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 156 S C 1.857 176.341 174.600 -0.194 0.000 1.035 156 S CA 1.317 59.347 58.200 -0.282 0.000 1.018 156 S CB -0.283 62.582 63.200 -0.559 0.000 0.876 156 S HN 0.510 nan 8.310 nan 0.000 0.448 157 Q N 0.991 120.675 119.800 -0.193 0.000 2.002 157 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 157 Q C 2.615 178.553 176.000 -0.103 0.000 0.988 157 Q CA 1.636 57.359 55.803 -0.133 0.000 0.843 157 Q CB -0.986 27.679 28.738 -0.121 0.000 0.908 157 Q HN 0.559 nan 8.270 nan 0.000 0.420 158 A N 1.021 123.777 122.820 -0.107 0.000 1.903 158 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 158 A C 2.215 179.749 177.584 -0.083 0.000 1.191 158 A CA 1.749 53.726 52.037 -0.099 0.000 0.638 158 A CB -0.906 18.023 19.000 -0.120 0.000 0.823 158 A HN 0.346 nan 8.150 nan 0.000 0.451 159 L N -1.243 119.930 121.223 -0.082 0.000 1.961 159 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 159 L C 2.328 179.169 176.870 -0.049 0.000 1.075 159 L CA 1.495 56.298 54.840 -0.062 0.000 0.749 159 L CB -0.403 41.621 42.059 -0.058 0.000 0.890 159 L HN 0.299 nan 8.230 nan 0.000 0.433 160 L N 0.576 121.765 121.223 -0.055 0.000 1.997 160 L HA -0.353 3.987 4.340 -0.000 0.000 0.227 160 L C 2.491 179.342 176.870 -0.031 0.000 1.087 160 L CA 1.992 56.808 54.840 -0.040 0.000 0.797 160 L CB -1.761 40.266 42.059 -0.053 0.000 0.902 160 L HN 0.470 nan 8.230 nan 0.000 0.441 161 N N -0.601 118.075 118.700 -0.041 0.000 2.084 161 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 161 N C 1.748 177.243 175.510 -0.025 0.000 1.030 161 N CA 1.633 54.664 53.050 -0.032 0.000 0.849 161 N CB -0.325 38.139 38.487 -0.039 0.000 1.012 161 N HN 0.430 nan 8.380 nan 0.000 0.423 162 A N 1.072 123.874 122.820 -0.031 0.000 1.933 162 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 162 A C 2.390 179.965 177.584 -0.014 0.000 1.175 162 A CA 1.866 53.889 52.037 -0.022 0.000 0.628 162 A CB -0.695 18.287 19.000 -0.031 0.000 0.814 162 A HN 0.338 nan 8.150 nan 0.000 0.444 163 A N 0.277 123.089 122.820 -0.013 0.000 1.877 163 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 163 A C 1.651 179.234 177.584 -0.001 0.000 1.186 163 A CA 1.813 53.847 52.037 -0.004 0.000 0.620 163 A CB -0.647 18.355 19.000 0.004 0.000 0.822 163 A HN 0.429 nan 8.150 nan 0.000 0.443 164 D N -0.678 119.721 120.400 -0.000 0.000 2.311 164 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 164 D C 1.536 177.836 176.300 -0.001 0.000 0.972 164 D CA 0.679 54.681 54.000 0.003 0.000 0.887 164 D CB -0.120 40.682 40.800 0.004 0.000 0.915 164 D HN 0.169 nan 8.370 nan 0.000 0.497 165 R N 0.511 121.008 120.500 -0.004 0.000 2.393 165 R HA 0.106 4.446 4.340 -0.000 0.000 0.244 165 R C -0.348 175.948 176.300 -0.007 0.000 0.920 165 R CA -0.048 56.049 56.100 -0.004 0.000 1.076 165 R CB 0.283 30.582 30.300 -0.002 0.000 1.119 165 R HN 0.054 nan 8.270 nan 0.000 0.524 166 D N -0.515 119.878 120.400 -0.011 0.000 2.481 166 D HA 0.294 4.934 4.640 -0.000 0.000 0.246 166 D C 0.662 176.943 176.300 -0.032 0.000 1.109 166 D CA -0.299 53.691 54.000 -0.017 0.000 0.845 166 D CB 1.798 42.590 40.800 -0.013 0.000 1.160 166 D HN -0.008 nan 8.370 nan 0.000 0.534 167 A N 3.929 126.726 122.820 -0.039 0.000 1.940 167 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 167 A C 1.966 179.493 177.584 -0.095 0.000 1.176 167 A CA 1.023 53.023 52.037 -0.061 0.000 0.631 167 A CB -0.348 18.619 19.000 -0.056 0.000 0.814 167 A HN 0.686 nan 8.150 nan 0.000 0.446 168 L N -0.090 121.083 121.223 -0.084 0.000 2.591 168 L HA 0.089 4.429 4.340 -0.000 0.000 0.228 168 L C 0.051 176.858 176.870 -0.105 0.000 1.133 168 L CA -0.144 54.631 54.840 -0.108 0.000 0.880 168 L CB -0.050 41.960 42.059 -0.082 0.000 1.033 168 L HN 0.194 nan 8.230 nan 0.000 0.450 169 S N -0.988 114.668 115.700 -0.074 0.000 2.566 169 S HA 0.875 5.345 4.470 -0.000 0.000 0.298 169 S C 0.249 174.837 174.600 -0.021 0.000 1.083 169 S CA -0.094 58.082 58.200 -0.040 0.000 0.978 169 S CB 2.428 65.620 63.200 -0.014 0.000 1.073 169 S HN 0.350 nan 8.310 nan 0.000 0.491 170 G N 0.434 109.254 108.800 0.032 0.000 2.301 170 G HA2 0.108 4.068 3.960 -0.000 0.000 0.194 170 G HA3 0.108 4.068 3.960 -0.000 0.000 0.194 170 G C -1.109 173.940 174.900 0.249 0.000 1.266 170 G CA -0.031 45.129 45.100 0.101 0.000 1.210 170 G HN 0.941 nan 8.290 nan 0.000 0.524 171 W N 0.171 121.477 121.300 0.011 0.000 3.160 171 W HA 0.190 4.850 4.660 -0.000 0.000 0.299 171 W C 1.153 177.689 176.519 0.028 0.000 1.141 171 W CA 2.546 59.903 57.345 0.019 0.000 0.612 171 W CB -1.454 28.019 29.460 0.022 0.000 2.186 171 W HN 2.566 nan 8.180 nan 0.000 1.364 172 G N -1.159 107.752 108.800 0.185 0.000 2.359 172 G HA2 0.634 4.594 3.960 -0.000 0.000 0.314 172 G HA3 0.634 4.594 3.960 -0.000 0.000 0.314 172 G C -1.173 173.763 174.900 0.060 0.000 1.364 172 G CA -0.069 45.092 45.100 0.102 0.000 0.978 172 G HN 1.441 nan 8.290 nan 0.000 0.615 173 A N -1.397 121.425 122.820 0.003 0.000 2.582 173 A HA 0.918 5.237 4.320 -0.000 0.000 0.297 173 A C -1.162 176.318 177.584 -0.173 0.000 1.059 173 A CA 0.231 52.234 52.037 -0.058 0.000 0.705 173 A CB 1.479 20.463 19.000 -0.027 0.000 1.279 173 A HN 2.344 nan 8.150 nan 0.000 0.404 174 V N 1.985 121.738 119.914 -0.269 0.000 2.823 174 V HA 0.869 4.989 4.120 -0.000 0.000 0.312 174 V C -1.325 174.585 176.094 -0.306 0.000 1.072 174 V CA -0.481 61.536 62.300 -0.472 0.000 0.937 174 V CB 1.927 33.279 31.823 -0.784 0.000 1.013 174 V HN 1.167 nan 8.190 nan 0.000 0.430 175 V N 6.556 126.293 119.914 -0.295 0.000 2.577 175 V HA 0.499 4.619 4.120 -0.000 0.000 0.303 175 V C -1.416 174.528 176.094 -0.250 0.000 1.042 175 V CA -0.586 61.633 62.300 -0.136 0.000 0.872 175 V CB 1.793 33.704 31.823 0.147 0.000 0.998 175 V HN 0.851 nan 8.190 nan 0.000 0.423 176 Y N 4.677 124.900 120.300 -0.128 0.000 2.335 176 Y HA 0.579 5.129 4.550 -0.000 0.000 0.339 176 Y C 0.188 175.959 175.900 -0.215 0.000 0.987 176 Y CA -0.823 57.140 58.100 -0.229 0.000 1.140 176 Y CB 1.386 39.591 38.460 -0.425 0.000 1.173 176 Y HN 0.366 nan 8.280 nan 0.000 0.486 177 I N 5.858 126.408 120.570 -0.033 0.000 2.377 177 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 177 I C -0.238 175.838 176.117 -0.068 0.000 0.987 177 I CA -0.778 60.493 61.300 -0.048 0.000 1.185 177 I CB 1.290 39.251 38.000 -0.065 0.000 1.341 177 I HN 0.516 nan 8.210 nan 0.000 0.455 178 I N 6.257 126.786 120.570 -0.069 0.000 2.474 178 I HA 0.444 4.614 4.170 -0.000 0.000 0.294 178 I C 0.020 176.145 176.117 0.012 0.000 1.005 178 I CA -0.569 60.704 61.300 -0.045 0.000 1.113 178 I CB 1.920 39.867 38.000 -0.088 0.000 1.289 178 I HN 0.511 nan 8.210 nan 0.000 0.436 182 D N 1.533 121.963 120.400 0.049 0.000 2.338 182 D HA -0.030 4.610 4.640 -0.000 0.000 0.224 182 D C 0.497 176.824 176.300 0.045 0.000 0.967 182 D CA 0.508 54.532 54.000 0.040 0.000 0.896 182 D CB 0.461 41.276 40.800 0.025 0.000 1.028 182 D HN 0.455 nan 8.370 nan 0.000 0.493 183 E N 0.097 120.322 120.200 0.042 0.000 2.281 183 E HA 0.604 4.954 4.350 -0.000 0.000 0.262 183 E C -1.118 175.510 176.600 0.047 0.000 0.933 183 E CA -1.152 55.272 56.400 0.040 0.000 0.809 183 E CB 2.806 32.518 29.700 0.021 0.000 1.242 183 E HN -0.140 nan 8.360 nan 0.000 0.418 184 V N 1.206 121.149 119.914 0.049 0.000 2.711 184 V HA 0.295 4.415 4.120 -0.000 0.000 0.304 184 V C -0.858 175.263 176.094 0.045 0.000 1.097 184 V CA -0.781 61.551 62.300 0.054 0.000 0.906 184 V CB 1.940 33.832 31.823 0.116 0.000 1.015 184 V HN 0.638 nan 8.190 nan 0.000 0.427 185 V N 3.019 122.941 119.914 0.012 0.000 2.628 185 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 185 V C -0.315 175.760 176.094 -0.031 0.000 1.045 185 V CA -1.020 61.267 62.300 -0.020 0.000 0.905 185 V CB 1.888 33.661 31.823 -0.085 0.000 0.997 185 V HN 0.852 nan 8.190 nan 0.000 0.436 186 K N 3.985 124.354 120.400 -0.052 0.000 2.425 186 K HA 0.606 4.926 4.320 -0.000 0.000 0.259 186 K C -0.756 175.778 176.600 -0.110 0.000 0.978 186 K CA -0.633 55.538 56.287 -0.194 0.000 0.883 186 K CB 1.181 33.604 32.500 -0.127 0.000 1.110 186 K HN 0.785 nan 8.250 nan 0.000 0.436 187 R N 3.049 123.460 120.500 -0.148 0.000 2.637 187 R HA 0.330 4.670 4.340 -0.000 0.000 0.291 187 R C -1.169 175.196 176.300 0.109 0.000 0.963 187 R CA -0.864 55.237 56.100 0.002 0.000 0.901 187 R CB 1.188 31.413 30.300 -0.125 0.000 1.160 187 R HN 0.409 nan 8.270 nan 0.000 0.457 188 Y N 2.114 122.370 120.300 -0.072 0.000 2.361 188 Y HA 0.388 4.938 4.550 -0.000 0.000 0.332 188 Y C 0.411 176.314 175.900 0.005 0.000 1.101 188 Y CA -0.786 57.288 58.100 -0.045 0.000 1.137 188 Y CB 1.025 39.456 38.460 -0.049 0.000 1.207 188 Y HN 0.239 nan 8.280 nan 0.000 0.463 189 L N 2.427 123.726 121.223 0.126 0.000 2.352 189 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 189 L C -0.095 176.818 176.870 0.072 0.000 1.034 189 L CA -1.271 53.624 54.840 0.092 0.000 0.806 189 L CB 1.450 43.535 42.059 0.044 0.000 1.244 189 L HN 0.459 nan 8.230 nan 0.000 0.447 190 K N 3.128 123.558 120.400 0.050 0.000 2.234 190 K HA 0.630 4.950 4.320 -0.000 0.000 0.277 190 K C -0.835 175.780 176.600 0.025 0.000 1.038 190 K CA -0.368 55.940 56.287 0.034 0.000 0.888 190 K CB 0.900 33.415 32.500 0.025 0.000 1.091 190 K HN 0.668 nan 8.250 nan 0.000 0.467 191 M N 1.064 120.681 119.600 0.028 0.000 2.721 191 M HA 0.460 4.940 4.480 -0.000 0.000 0.271 191 M C -1.128 175.197 176.300 0.042 0.000 1.259 191 M CA -1.157 54.161 55.300 0.031 0.000 0.835 191 M CB 1.438 34.060 32.600 0.037 0.000 1.689 191 M HN 0.295 nan 8.290 nan 0.000 0.470 192 R N 0.877 121.407 120.500 0.050 0.000 2.817 192 R HA 0.087 4.427 4.340 -0.000 0.000 0.264 192 R C -0.338 176.029 176.300 0.112 0.000 1.009 192 R CA -0.016 56.124 56.100 0.067 0.000 1.133 192 R CB 0.042 30.382 30.300 0.067 0.000 1.013 192 R HN 0.574 nan 8.270 nan 0.000 0.453 193 Q N 1.629 121.503 119.800 0.123 0.000 2.158 193 Q HA 0.107 4.447 4.340 -0.000 0.000 0.306 193 Q C -0.882 175.331 176.000 0.355 0.000 0.878 193 Q CA -0.030 55.887 55.803 0.190 0.000 1.136 193 Q CB 0.596 29.319 28.738 -0.026 0.000 1.253 193 Q HN 0.647 nan 8.270 nan 0.000 0.441 194 D N 0.000 120.566 120.400 0.277 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.119 54.000 0.199 0.000 0.868 194 D CB 0.000 40.866 40.800 0.110 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683