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 2vnh_1_A DATA FIRST_RESID 13 DATA SEQUENCE KVLPDAQTVT SVRHWTDTLF SFRVTRPQTL RFRSGEFVMI GLLDDNGKPI DATA SEQUENCE MRAYSIASPA WDEELEFYSI KVPDGPLTSR LQHIKVGEQI ILRPKPVGTL DATA SEQUENCE VIDALLPGKR LWFLATGTGI APFASLMREP EAYEKFDEVI MMHACRTVAE DATA SEQUENCE LEYGRQLVEA LQEDPLIGEL VEGKLKYYPT TTREEFHHMG RITDNLASGK DATA SEQUENCE VFEDLGIAPM NPETDRAMVC GSLAFNVDVM KVLESYGLRE GANSEPREFV DATA SEQUENCE VEKAFVGEGI 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.599 176.600 -0.002 0.000 0.988 13 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 13 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 14 V N 2.130 122.044 119.914 -0.000 0.000 3.109 14 V HA 0.562 4.679 4.120 -0.005 0.000 0.317 14 V C -0.629 175.464 176.094 -0.001 0.000 1.074 14 V CA -1.037 61.263 62.300 0.000 0.000 1.033 14 V CB 1.492 33.316 31.823 0.003 0.000 1.111 14 V HN 0.744 nan 8.190 nan 0.000 0.458 15 L N 3.755 124.977 121.223 -0.001 0.000 2.298 15 L HA 0.612 4.949 4.340 -0.005 0.000 0.284 15 L C -2.549 174.321 176.870 -0.000 0.000 1.013 15 L CA -1.775 53.063 54.840 -0.003 0.000 0.824 15 L CB 1.190 43.245 42.059 -0.007 0.000 1.221 15 L HN 0.402 nan 8.230 nan 0.000 0.418 16 P HA 0.117 nan 4.420 nan 0.000 0.262 16 P C -0.790 176.512 177.300 0.004 0.000 1.199 16 P CA 0.389 63.490 63.100 0.003 0.000 0.763 16 P CB 0.259 31.961 31.700 0.003 0.000 0.790 17 D N 0.363 120.768 120.400 0.008 0.000 2.746 17 D HA -0.177 4.461 4.640 -0.005 0.000 0.236 17 D C -0.114 176.192 176.300 0.010 0.000 1.129 17 D CA 1.048 55.054 54.000 0.011 0.000 0.691 17 D CB -1.105 39.701 40.800 0.010 0.000 1.077 17 D HN 0.459 nan 8.370 nan 0.000 0.432 18 A N 0.653 123.478 122.820 0.009 0.000 2.289 18 A HA 0.481 4.798 4.320 -0.005 0.000 0.298 18 A C 0.446 178.041 177.584 0.018 0.000 1.208 18 A CA -0.382 51.658 52.037 0.006 0.000 0.845 18 A CB 1.155 20.155 19.000 -0.000 0.000 1.125 18 A HN 0.019 nan 8.150 nan 0.000 0.517 19 Q N 0.958 120.774 119.800 0.026 0.000 2.306 19 Q HA 0.521 4.858 4.340 -0.005 0.000 0.265 19 Q C -0.206 175.819 176.000 0.041 0.000 1.022 19 Q CA -0.327 55.504 55.803 0.047 0.000 0.853 19 Q CB 1.724 30.512 28.738 0.084 0.000 1.327 19 Q HN 0.738 nan 8.270 nan 0.000 0.449 20 T N -0.001 114.582 114.554 0.047 0.000 2.899 20 T HA 0.439 4.787 4.350 -0.005 0.000 0.284 20 T C 0.065 174.801 174.700 0.060 0.000 1.004 20 T CA -0.561 61.562 62.100 0.038 0.000 1.043 20 T CB 0.898 69.787 68.868 0.035 0.000 1.013 20 T HN 0.229 nan 8.240 nan 0.000 0.518 21 V N 2.849 122.787 119.914 0.040 0.000 2.350 21 V HA 0.238 4.356 4.120 -0.005 0.000 0.276 21 V C 1.530 177.669 176.094 0.075 0.000 1.028 21 V CA -0.335 62.003 62.300 0.064 0.000 0.860 21 V CB 0.923 32.736 31.823 -0.017 0.000 0.990 21 V HN 1.205 nan 8.190 nan 0.000 0.453 22 T N 0.047 114.667 114.554 0.109 0.000 3.057 22 T HA 0.172 4.519 4.350 -0.005 0.000 0.254 22 T C 0.555 175.313 174.700 0.096 0.000 1.094 22 T CA 0.508 62.663 62.100 0.090 0.000 1.088 22 T CB 0.131 69.051 68.868 0.087 0.000 0.934 22 T HN 0.797 nan 8.240 nan 0.000 0.497 23 S N -0.674 115.105 115.700 0.132 0.000 2.586 23 S HA 0.627 5.094 4.470 -0.005 0.000 0.277 23 S C -1.650 173.061 174.600 0.186 0.000 1.131 23 S CA -0.950 57.328 58.200 0.130 0.000 0.848 23 S CB 1.794 65.063 63.200 0.115 0.000 1.091 23 S HN 0.200 nan 8.310 nan 0.000 0.453 24 V N 1.244 121.246 119.914 0.147 0.000 2.760 24 V HA 0.886 5.004 4.120 -0.005 0.000 0.309 24 V C -0.862 175.272 176.094 0.067 0.000 1.077 24 V CA -0.607 61.788 62.300 0.159 0.000 0.910 24 V CB 2.118 34.007 31.823 0.110 0.000 1.008 24 V HN 1.069 nan 8.190 nan 0.000 0.424 25 R N 2.754 123.270 120.500 0.027 0.000 2.539 25 R HA 0.431 4.769 4.340 -0.005 0.000 0.295 25 R C -0.956 175.182 176.300 -0.270 0.000 1.138 25 R CA -0.350 55.672 56.100 -0.130 0.000 0.936 25 R CB 0.447 30.677 30.300 -0.115 0.000 1.182 25 R HN 0.813 nan 8.270 nan 0.000 0.459 26 H N 3.141 122.144 119.070 -0.112 0.000 2.683 26 H HA 0.074 4.628 4.556 -0.004 0.000 0.339 26 H C -0.063 175.134 175.328 -0.219 0.000 1.081 26 H CA 0.506 56.546 56.048 -0.014 0.000 1.432 26 H CB 0.937 30.693 29.762 -0.010 0.000 1.462 26 H HN 0.689 nan 8.280 nan 0.000 0.557 27 W N 0.915 122.377 121.300 0.270 0.000 2.792 27 W HA 0.013 4.670 4.660 -0.005 0.000 0.262 27 W C 0.740 177.367 176.519 0.181 0.000 1.212 27 W CA 0.537 58.018 57.345 0.226 0.000 1.433 27 W CB 0.729 30.352 29.460 0.271 0.000 1.004 27 W HN 0.562 nan 8.180 nan 0.000 0.608 28 T N -3.833 110.946 114.554 0.375 0.000 2.665 28 T HA 0.106 4.453 4.350 -0.005 0.000 0.303 28 T C 0.146 174.953 174.700 0.179 0.000 1.334 28 T CA -0.293 61.946 62.100 0.231 0.000 1.011 28 T CB 1.369 70.358 68.868 0.201 0.000 1.573 28 T HN -0.017 nan 8.240 nan 0.000 0.492 29 D N 0.414 120.876 120.400 0.104 0.000 2.363 29 D HA 0.027 4.664 4.640 -0.005 0.000 0.226 29 D C 1.434 177.769 176.300 0.058 0.000 1.020 29 D CA 1.140 55.174 54.000 0.056 0.000 0.892 29 D CB -0.253 40.559 40.800 0.020 0.000 0.900 29 D HN 0.791 nan 8.370 nan 0.000 0.531 30 T N -2.678 111.933 114.554 0.094 0.000 3.087 30 T HA 0.319 4.666 4.350 -0.005 0.000 0.283 30 T C 0.405 175.169 174.700 0.106 0.000 0.956 30 T CA -0.422 61.720 62.100 0.070 0.000 0.894 30 T CB 0.113 68.992 68.868 0.018 0.000 1.160 30 T HN -0.006 nan 8.240 nan 0.000 0.532 31 L N 2.311 123.649 121.223 0.192 0.000 2.410 31 L HA 0.832 5.169 4.340 -0.005 0.000 0.270 31 L C -1.307 175.829 176.870 0.444 0.000 0.983 31 L CA -1.398 53.545 54.840 0.172 0.000 0.822 31 L CB 2.088 44.219 42.059 0.120 0.000 1.285 31 L HN 0.350 nan 8.230 nan 0.000 0.409 32 F N 0.713 120.716 119.950 0.088 0.000 2.631 32 F HA 0.860 5.384 4.527 -0.004 0.000 0.308 32 F C -0.635 175.275 175.800 0.184 0.000 1.097 32 F CA -0.939 57.166 58.000 0.176 0.000 0.952 32 F CB 1.602 40.529 39.000 -0.121 0.000 1.307 32 F HN 0.390 nan 8.300 nan 0.000 0.450 33 S N 1.822 117.656 115.700 0.223 0.000 2.638 33 S HA 0.961 5.428 4.470 -0.005 0.000 0.302 33 S C -1.185 173.521 174.600 0.177 0.000 1.096 33 S CA -0.579 57.628 58.200 0.010 0.000 0.953 33 S CB 2.303 65.614 63.200 0.185 0.000 1.107 33 S HN 1.484 nan 8.310 nan 0.000 0.503 34 F N -1.809 118.157 119.950 0.027 0.000 2.741 34 F HA 0.785 5.309 4.527 -0.004 0.000 0.311 34 F C -1.248 174.607 175.800 0.090 0.000 1.149 34 F CA -1.260 56.791 58.000 0.086 0.000 0.930 34 F CB 1.101 40.171 39.000 0.116 0.000 1.312 34 F HN 0.689 nan 8.300 nan 0.000 0.450 35 R N 1.412 122.117 120.500 0.341 0.000 2.740 35 R HA 0.879 5.216 4.340 -0.005 0.000 0.282 35 R C -1.193 175.293 176.300 0.310 0.000 0.969 35 R CA -1.217 54.997 56.100 0.190 0.000 0.918 35 R CB 2.647 33.004 30.300 0.095 0.000 1.175 35 R HN 0.813 nan 8.270 nan 0.000 0.464 36 V N -2.336 117.723 119.914 0.242 0.000 3.141 36 V HA 0.620 4.738 4.120 -0.005 0.000 0.312 36 V C 0.145 176.320 176.094 0.135 0.000 1.157 36 V CA -1.043 61.396 62.300 0.231 0.000 1.041 36 V CB 1.855 33.878 31.823 0.333 0.000 1.071 36 V HN 0.912 nan 8.190 nan 0.000 0.441 37 T N 0.146 114.767 114.554 0.112 0.000 2.926 37 T HA 0.343 4.690 4.350 -0.005 0.000 0.307 37 T C 0.084 174.835 174.700 0.084 0.000 1.059 37 T CA -0.364 61.785 62.100 0.082 0.000 1.122 37 T CB 0.587 69.496 68.868 0.068 0.000 0.972 37 T HN 1.031 nan 8.240 nan 0.000 0.545 38 R N 2.803 123.345 120.500 0.071 0.000 2.254 38 R HA 0.310 4.647 4.340 -0.005 0.000 0.318 38 R C -2.642 173.699 176.300 0.069 0.000 1.031 38 R CA -2.073 54.071 56.100 0.072 0.000 0.905 38 R CB 0.223 30.568 30.300 0.075 0.000 1.050 38 R HN 0.458 nan 8.270 nan 0.000 0.456 39 P HA -0.040 nan 4.420 nan 0.000 0.263 39 P C -0.150 177.185 177.300 0.058 0.000 1.195 39 P CA 0.176 63.309 63.100 0.056 0.000 0.762 39 P CB 0.678 32.409 31.700 0.051 0.000 0.799 40 Q N 1.472 121.302 119.800 0.049 0.000 2.522 40 Q HA -0.189 4.148 4.340 -0.005 0.000 0.216 40 Q C 1.145 177.174 176.000 0.048 0.000 0.986 40 Q CA 1.651 57.483 55.803 0.048 0.000 0.901 40 Q CB -0.662 28.099 28.738 0.039 0.000 0.954 40 Q HN 0.383 nan 8.270 nan 0.000 0.502 41 T N -0.649 113.934 114.554 0.049 0.000 3.014 41 T HA 0.195 4.542 4.350 -0.005 0.000 0.250 41 T C 0.512 175.250 174.700 0.062 0.000 1.060 41 T CA -0.464 61.664 62.100 0.048 0.000 1.040 41 T CB 0.078 68.969 68.868 0.038 0.000 0.971 41 T HN 0.294 nan 8.240 nan 0.000 0.497 42 L N 3.178 124.448 121.223 0.079 0.000 2.513 42 L HA 0.348 4.685 4.340 -0.005 0.000 0.272 42 L C -0.256 176.712 176.870 0.163 0.000 1.187 42 L CA 0.132 55.043 54.840 0.117 0.000 0.895 42 L CB 0.212 42.346 42.059 0.125 0.000 1.147 42 L HN 0.225 nan 8.230 nan 0.000 0.483 43 R N 6.259 126.867 120.500 0.180 0.000 2.518 43 R HA 0.415 4.753 4.340 -0.005 0.000 0.296 43 R C -1.261 175.173 176.300 0.223 0.000 1.080 43 R CA -0.466 55.724 56.100 0.150 0.000 0.922 43 R CB 1.715 32.059 30.300 0.074 0.000 1.184 43 R HN 0.501 nan 8.270 nan 0.000 0.445 44 F N -0.639 119.304 119.950 -0.012 0.000 2.824 44 F HA 0.688 5.213 4.527 -0.003 0.000 0.330 44 F C -1.180 174.611 175.800 -0.015 0.000 1.175 44 F CA -1.683 56.304 58.000 -0.022 0.000 0.974 44 F CB 1.209 40.186 39.000 -0.038 0.000 1.430 44 F HN 0.108 nan 8.300 nan 0.000 0.507 45 R N 0.669 121.208 120.500 0.066 0.000 2.437 45 R HA 0.533 4.870 4.340 -0.005 0.000 0.310 45 R C -0.943 175.416 176.300 0.099 0.000 0.955 45 R CA -0.940 55.133 56.100 -0.045 0.000 0.851 45 R CB 1.782 32.105 30.300 0.038 0.000 1.161 45 R HN 0.715 nan 8.270 nan 0.000 0.446 46 S N 1.551 117.219 115.700 -0.054 0.000 2.702 46 S HA 0.154 4.621 4.470 -0.005 0.000 0.314 46 S C 1.326 175.984 174.600 0.096 0.000 1.244 46 S CA 1.260 59.499 58.200 0.065 0.000 1.058 46 S CB 0.503 63.691 63.200 -0.021 0.000 0.783 46 S HN 0.987 nan 8.310 nan 0.000 0.503 47 G N 2.844 111.699 108.800 0.093 0.000 2.307 47 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.210 47 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.210 47 G C -0.097 174.836 174.900 0.055 0.000 1.005 47 G CA -0.207 44.894 45.100 0.002 0.000 0.634 47 G HN 0.631 nan 8.290 nan 0.000 0.496 48 E N 0.072 120.341 120.200 0.114 0.000 2.410 48 E HA 0.531 4.879 4.350 -0.005 0.000 0.255 48 E C 0.209 176.842 176.600 0.056 0.000 1.194 48 E CA 0.349 56.781 56.400 0.053 0.000 0.955 48 E CB 0.368 30.081 29.700 0.021 0.000 0.988 48 E HN 0.628 nan 8.360 nan 0.000 0.461 49 F N -1.571 118.349 119.950 -0.050 0.000 2.640 49 F HA 0.712 5.237 4.527 -0.005 0.000 0.324 49 F C -0.654 175.127 175.800 -0.032 0.000 1.077 49 F CA -1.095 56.879 58.000 -0.044 0.000 0.965 49 F CB 0.598 39.584 39.000 -0.023 0.000 1.351 49 F HN 0.221 nan 8.300 nan 0.000 0.487 50 V N -1.444 118.613 119.914 0.239 0.000 3.112 50 V HA 0.625 4.742 4.120 -0.005 0.000 0.310 50 V C -1.040 175.190 176.094 0.227 0.000 1.364 50 V CA -1.353 61.013 62.300 0.110 0.000 1.058 50 V CB 2.007 33.843 31.823 0.022 0.000 1.079 50 V HN 0.911 nan 8.190 nan 0.000 0.463 51 M N 2.761 122.435 119.600 0.123 0.000 2.336 51 M HA 0.722 5.199 4.480 -0.005 0.000 0.342 51 M C -0.536 175.773 176.300 0.014 0.000 1.128 51 M CA -0.206 55.157 55.300 0.105 0.000 1.016 51 M CB 1.118 33.768 32.600 0.084 0.000 1.665 51 M HN 0.915 nan 8.290 nan 0.000 0.445 52 I N -1.000 119.552 120.570 -0.030 0.000 3.174 52 I HA 1.106 5.273 4.170 -0.005 0.000 0.313 52 I C -0.259 175.801 176.117 -0.096 0.000 1.155 52 I CA -0.748 60.462 61.300 -0.151 0.000 0.977 52 I CB 2.776 40.507 38.000 -0.449 0.000 1.248 52 I HN 0.703 nan 8.210 nan 0.000 0.453 53 G N 2.089 110.822 108.800 -0.110 0.000 2.349 53 G HA2 0.505 4.462 3.960 -0.005 0.000 0.294 53 G HA3 0.505 4.462 3.960 -0.005 0.000 0.294 53 G C -1.885 172.974 174.900 -0.069 0.000 1.380 53 G CA -0.890 44.169 45.100 -0.068 0.000 0.811 53 G HN 0.682 nan 8.290 nan 0.000 0.519 54 L N -0.891 120.304 121.223 -0.046 0.000 2.230 54 L HA 0.678 5.015 4.340 -0.005 0.000 0.255 54 L C -0.474 176.380 176.870 -0.026 0.000 1.039 54 L CA -1.113 53.701 54.840 -0.044 0.000 0.846 54 L CB 2.050 44.082 42.059 -0.045 0.000 1.419 54 L HN 0.347 nan 8.230 nan 0.000 0.435 55 L N 0.958 122.167 121.223 -0.024 0.000 2.322 55 L HA 0.347 4.684 4.340 -0.005 0.000 0.279 55 L C -0.490 176.372 176.870 -0.014 0.000 1.036 55 L CA -0.647 54.183 54.840 -0.017 0.000 0.807 55 L CB 1.637 43.686 42.059 -0.017 0.000 1.226 55 L HN 0.639 nan 8.230 nan 0.000 0.433 56 D N 0.853 121.247 120.400 -0.010 0.000 2.529 56 D HA 0.065 4.702 4.640 -0.005 0.000 0.273 56 D C 0.398 176.692 176.300 -0.010 0.000 1.197 56 D CA -0.445 53.550 54.000 -0.009 0.000 1.070 56 D CB 0.681 41.478 40.800 -0.005 0.000 1.134 56 D HN 0.499 nan 8.370 nan 0.000 0.590 57 D N 0.288 120.682 120.400 -0.010 0.000 2.303 57 D HA -0.265 4.373 4.640 -0.005 0.000 0.190 57 D C 1.348 177.642 176.300 -0.010 0.000 1.011 57 D CA 1.517 55.510 54.000 -0.011 0.000 0.860 57 D CB -0.424 40.370 40.800 -0.010 0.000 0.961 57 D HN 0.460 nan 8.370 nan 0.000 0.453 58 N N 0.250 118.945 118.700 -0.008 0.000 2.459 58 N HA 0.006 4.743 4.740 -0.005 0.000 0.181 58 N C 1.303 176.809 175.510 -0.007 0.000 1.046 58 N CA 1.192 54.237 53.050 -0.007 0.000 0.904 58 N CB 0.725 39.208 38.487 -0.005 0.000 0.964 58 N HN 0.475 nan 8.380 nan 0.000 0.444 59 G N 1.159 109.954 108.800 -0.008 0.000 2.145 59 G HA2 -0.229 3.729 3.960 -0.005 0.000 0.176 59 G HA3 -0.229 3.729 3.960 -0.005 0.000 0.176 59 G C -0.130 174.766 174.900 -0.007 0.000 1.013 59 G CA -0.329 44.766 45.100 -0.008 0.000 0.689 59 G HN 0.335 nan 8.290 nan 0.000 0.506 60 K N 1.497 121.893 120.400 -0.006 0.000 2.258 60 K HA 0.504 4.821 4.320 -0.005 0.000 0.284 60 K C -2.081 174.517 176.600 -0.004 0.000 1.051 60 K CA -2.079 54.206 56.287 -0.004 0.000 0.923 60 K CB 1.247 33.746 32.500 -0.002 0.000 1.046 60 K HN 0.052 nan 8.250 nan 0.000 0.474 61 P HA 0.033 nan 4.420 nan 0.000 0.274 61 P C -0.595 176.705 177.300 0.000 0.000 1.291 61 P CA -0.165 62.933 63.100 -0.004 0.000 0.815 61 P CB 0.285 31.983 31.700 -0.003 0.000 0.897 62 I N 5.637 126.207 120.570 -0.001 0.000 2.294 62 I HA 0.212 4.379 4.170 -0.005 0.000 0.295 62 I C 0.841 176.965 176.117 0.011 0.000 1.098 62 I CA -0.191 61.113 61.300 0.007 0.000 1.277 62 I CB -0.017 37.987 38.000 0.007 0.000 1.434 62 I HN 0.238 nan 8.210 nan 0.000 0.498 63 M N 6.898 126.510 119.600 0.019 0.000 2.423 63 M HA 0.544 5.021 4.480 -0.005 0.000 0.335 63 M C 0.030 176.362 176.300 0.053 0.000 1.177 63 M CA -0.473 54.846 55.300 0.030 0.000 1.038 63 M CB 1.598 34.215 32.600 0.029 0.000 1.641 63 M HN 0.332 nan 8.290 nan 0.000 0.455 64 R N 0.537 121.090 120.500 0.088 0.000 2.668 64 R HA 0.695 5.033 4.340 -0.005 0.000 0.272 64 R C -1.188 175.204 176.300 0.154 0.000 1.019 64 R CA -0.816 55.350 56.100 0.110 0.000 0.894 64 R CB 1.838 32.237 30.300 0.164 0.000 1.228 64 R HN 0.839 nan 8.270 nan 0.000 0.460 65 A N 2.285 125.131 122.820 0.042 0.000 2.409 65 A HA 0.542 4.859 4.320 -0.005 0.000 0.262 65 A C -1.145 176.383 177.584 -0.094 0.000 1.113 65 A CA 0.259 52.316 52.037 0.032 0.000 0.790 65 A CB 0.099 18.990 19.000 -0.182 0.000 1.046 65 A HN 0.558 nan 8.150 nan 0.000 0.496 66 Y N 0.919 121.230 120.300 0.018 0.000 2.421 66 Y HA 0.347 4.894 4.550 -0.005 0.000 0.339 66 Y C 0.529 176.527 175.900 0.163 0.000 0.996 66 Y CA -0.161 57.950 58.100 0.017 0.000 1.046 66 Y CB 2.367 40.781 38.460 -0.076 0.000 1.226 66 Y HN 0.673 nan 8.280 nan 0.000 0.445 67 S N 3.791 119.604 115.700 0.187 0.000 2.576 67 S HA 0.392 4.860 4.470 -0.005 0.000 0.276 67 S C -0.079 174.601 174.600 0.133 0.000 1.339 67 S CA -0.482 57.800 58.200 0.137 0.000 1.039 67 S CB 0.255 63.430 63.200 -0.043 0.000 0.902 67 S HN 0.414 nan 8.310 nan 0.000 0.516 68 I N 2.824 123.368 120.570 -0.042 0.000 2.363 68 I HA 0.117 4.284 4.170 -0.005 0.000 0.292 68 I C 1.192 177.149 176.117 -0.268 0.000 1.075 68 I CA -0.312 60.791 61.300 -0.328 0.000 1.333 68 I CB 0.877 38.555 38.000 -0.536 0.000 1.415 68 I HN 0.815 nan 8.210 nan 0.000 0.502 69 A N 4.804 127.420 122.820 -0.340 0.000 2.167 69 A HA -0.014 4.303 4.320 -0.005 0.000 0.214 69 A C 1.155 178.619 177.584 -0.200 0.000 1.151 69 A CA 0.513 52.426 52.037 -0.207 0.000 0.735 69 A CB -0.250 18.671 19.000 -0.133 0.000 0.802 69 A HN 0.709 nan 8.150 nan 0.000 0.467 70 S N 0.050 115.593 115.700 -0.261 0.000 2.654 70 S HA 0.622 5.090 4.470 -0.005 0.000 0.283 70 S C -2.834 171.628 174.600 -0.231 0.000 1.180 70 S CA -1.809 56.236 58.200 -0.258 0.000 1.021 70 S CB 1.665 64.692 63.200 -0.289 0.000 1.018 70 S HN 0.157 nan 8.310 nan 0.000 0.532 71 P HA 0.220 nan 4.420 nan 0.000 0.274 71 P C 0.691 177.652 177.300 -0.566 0.000 1.237 71 P CA -0.261 62.536 63.100 -0.505 0.000 0.793 71 P CB 0.677 31.896 31.700 -0.801 0.000 0.977 72 A N 3.126 125.605 122.820 -0.568 0.000 1.940 72 A HA -0.165 4.152 4.320 -0.005 0.000 0.219 72 A C 1.966 179.276 177.584 -0.457 0.000 1.176 72 A CA 1.586 53.090 52.037 -0.889 0.000 0.631 72 A CB -1.751 16.731 19.000 -0.863 0.000 0.814 72 A HN 0.843 nan 8.150 nan 0.000 0.446 73 W N -0.128 121.068 121.300 -0.173 0.000 2.699 73 W HA 0.068 4.727 4.660 -0.002 0.000 0.249 73 W C -0.235 176.259 176.519 -0.041 0.000 1.280 73 W CA 0.230 57.521 57.345 -0.091 0.000 1.345 73 W CB -0.670 28.758 29.460 -0.055 0.000 1.128 73 W HN 0.205 nan 8.180 nan 0.000 0.642 74 D N 2.693 122.860 120.400 -0.388 0.000 2.389 74 D HA -0.061 4.576 4.640 -0.005 0.000 0.247 74 D C 1.392 177.696 176.300 0.006 0.000 1.128 74 D CA 0.312 54.178 54.000 -0.224 0.000 0.884 74 D CB 1.259 41.740 40.800 -0.533 0.000 1.194 74 D HN 0.099 nan 8.370 nan 0.000 0.441 75 E N 2.448 122.707 120.200 0.097 0.000 2.418 75 E HA -0.039 4.308 4.350 -0.005 0.000 0.197 75 E C 0.241 176.874 176.600 0.056 0.000 1.026 75 E CA 0.607 57.059 56.400 0.086 0.000 0.862 75 E CB 0.514 30.275 29.700 0.101 0.000 0.799 75 E HN 0.554 nan 8.360 nan 0.000 0.518 76 E N 0.223 120.438 120.200 0.024 0.000 2.299 76 E HA 0.559 4.906 4.350 -0.005 0.000 0.260 76 E C -0.731 175.840 176.600 -0.049 0.000 0.944 76 E CA -0.695 55.712 56.400 0.010 0.000 0.815 76 E CB 1.833 31.545 29.700 0.020 0.000 1.252 76 E HN -0.070 nan 8.360 nan 0.000 0.418 77 L N 1.306 122.486 121.223 -0.071 0.000 2.346 77 L HA 0.502 4.839 4.340 -0.005 0.000 0.274 77 L C -0.338 176.326 176.870 -0.344 0.000 1.007 77 L CA -0.517 54.183 54.840 -0.233 0.000 0.818 77 L CB 1.847 43.773 42.059 -0.222 0.000 1.284 77 L HN 0.533 nan 8.230 nan 0.000 0.424 78 E N 1.560 121.412 120.200 -0.579 0.000 2.288 78 E HA 0.616 4.963 4.350 -0.005 0.000 0.268 78 E C -1.865 174.143 176.600 -0.988 0.000 0.885 78 E CA -0.569 55.501 56.400 -0.551 0.000 0.767 78 E CB 1.922 31.460 29.700 -0.270 0.000 1.220 78 E HN 0.300 nan 8.360 nan 0.000 0.427 79 F N 2.375 121.958 119.950 -0.612 0.000 2.565 79 F HA 0.350 4.875 4.527 -0.004 0.000 0.313 79 F C -1.078 174.341 175.800 -0.635 0.000 1.091 79 F CA -0.799 56.778 58.000 -0.705 0.000 0.915 79 F CB 1.509 39.772 39.000 -1.227 0.000 1.208 79 F HN 0.393 nan 8.300 nan 0.000 0.453 80 Y N 2.401 122.476 120.300 -0.376 0.000 2.345 80 Y HA 0.599 5.146 4.550 -0.004 0.000 0.331 80 Y C -0.589 175.125 175.900 -0.309 0.000 0.959 80 Y CA -0.972 56.795 58.100 -0.554 0.000 1.204 80 Y CB 1.332 39.365 38.460 -0.711 0.000 1.135 80 Y HN 0.504 nan 8.280 nan 0.000 0.477 81 S N 6.568 121.846 115.700 -0.704 0.000 2.513 81 S HA 0.611 5.078 4.470 -0.005 0.000 0.299 81 S C -0.959 173.405 174.600 -0.393 0.000 1.087 81 S CA -0.699 57.238 58.200 -0.438 0.000 1.012 81 S CB 0.793 63.784 63.200 -0.349 0.000 1.044 81 S HN 0.697 nan 8.310 nan 0.000 0.485 82 I N 3.216 123.669 120.570 -0.195 0.000 2.823 82 I HA 0.419 4.587 4.170 -0.005 0.000 0.290 82 I C -0.325 175.849 176.117 0.095 0.000 1.091 82 I CA 0.297 61.527 61.300 -0.117 0.000 1.365 82 I CB 0.614 38.505 38.000 -0.181 0.000 1.427 82 I HN 0.669 nan 8.210 nan 0.000 0.583 83 K N 5.596 126.044 120.400 0.080 0.000 2.572 83 K HA 0.447 4.764 4.320 -0.005 0.000 0.244 83 K C -1.620 174.979 176.600 -0.001 0.000 0.965 83 K CA -0.598 55.742 56.287 0.089 0.000 0.943 83 K CB 1.493 34.040 32.500 0.078 0.000 1.154 83 K HN 0.359 nan 8.250 nan 0.000 0.447 84 V N 4.495 124.401 119.914 -0.014 0.000 2.370 84 V HA 0.262 4.379 4.120 -0.005 0.000 0.279 84 V C -2.205 173.871 176.094 -0.031 0.000 1.029 84 V CA -2.277 59.999 62.300 -0.040 0.000 0.870 84 V CB 0.998 32.786 31.823 -0.058 0.000 0.984 84 V HN 0.544 nan 8.190 nan 0.000 0.451 85 P HA 0.314 nan 4.420 nan 0.000 0.271 85 P C 0.004 177.293 177.300 -0.020 0.000 1.218 85 P CA 0.230 63.316 63.100 -0.024 0.000 0.780 85 P CB 0.482 32.169 31.700 -0.022 0.000 0.901 86 D N -1.029 119.363 120.400 -0.012 0.000 2.495 86 D HA -0.136 4.501 4.640 -0.005 0.000 0.175 86 D C 0.788 177.081 176.300 -0.010 0.000 1.040 86 D CA 2.127 56.120 54.000 -0.011 0.000 1.049 86 D CB -1.916 38.876 40.800 -0.014 0.000 1.105 86 D HN 0.591 nan 8.370 nan 0.000 0.457 87 G N 0.528 109.321 108.800 -0.013 0.000 2.340 87 G HA2 0.312 4.270 3.960 -0.005 0.000 0.245 87 G HA3 0.312 4.270 3.960 -0.005 0.000 0.245 87 G C -1.487 173.414 174.900 0.002 0.000 1.294 87 G CA -0.623 44.472 45.100 -0.009 0.000 0.896 87 G HN 0.063 nan 8.290 nan 0.000 0.522 88 P HA -0.120 nan 4.420 nan 0.000 0.214 88 P C 1.997 179.306 177.300 0.015 0.000 1.163 88 P CA 0.302 63.407 63.100 0.008 0.000 0.883 88 P CB 0.232 31.937 31.700 0.008 0.000 0.788 89 L N -0.614 120.625 121.223 0.028 0.000 2.022 89 L HA -0.067 4.270 4.340 -0.005 0.000 0.204 89 L C 2.305 179.205 176.870 0.050 0.000 1.076 89 L CA 2.647 57.511 54.840 0.040 0.000 0.749 89 L CB -1.899 40.203 42.059 0.072 0.000 0.903 89 L HN 0.030 nan 8.230 nan 0.000 0.439 90 T N -2.828 111.773 114.554 0.078 0.000 2.833 90 T HA -0.174 4.173 4.350 -0.005 0.000 0.269 90 T C 2.039 176.744 174.700 0.009 0.000 1.054 90 T CA 1.455 63.614 62.100 0.098 0.000 1.135 90 T CB -1.093 67.854 68.868 0.133 0.000 0.869 90 T HN 0.541 nan 8.240 nan 0.000 0.466 91 S N 1.490 117.188 115.700 -0.002 0.000 2.419 91 S HA -0.088 4.379 4.470 -0.005 0.000 0.233 91 S C 2.202 176.799 174.600 -0.005 0.000 1.016 91 S CA 0.617 58.805 58.200 -0.020 0.000 0.974 91 S CB -0.417 62.786 63.200 0.004 0.000 0.786 91 S HN 0.631 nan 8.310 nan 0.000 0.492 92 R N -0.128 120.376 120.500 0.008 0.000 2.062 92 R HA 0.318 4.655 4.340 -0.005 0.000 0.218 92 R C 2.328 178.614 176.300 -0.024 0.000 1.161 92 R CA 0.769 56.886 56.100 0.028 0.000 0.994 92 R CB -0.765 29.543 30.300 0.012 0.000 0.888 92 R HN 0.345 nan 8.270 nan 0.000 0.442 93 L N 2.513 123.719 121.223 -0.029 0.000 2.129 93 L HA -0.239 4.099 4.340 -0.005 0.000 0.212 93 L C 2.399 179.182 176.870 -0.145 0.000 1.087 93 L CA 1.803 56.623 54.840 -0.034 0.000 0.757 93 L CB -0.557 41.554 42.059 0.086 0.000 0.896 93 L HN 0.263 nan 8.230 nan 0.000 0.434 94 Q N -2.133 117.456 119.800 -0.353 0.000 2.437 94 Q HA -0.215 4.123 4.340 -0.005 0.000 0.210 94 Q C 0.952 176.523 176.000 -0.715 0.000 0.972 94 Q CA 1.432 56.683 55.803 -0.920 0.000 0.903 94 Q CB -0.344 27.940 28.738 -0.757 0.000 0.967 94 Q HN 0.632 nan 8.270 nan 0.000 0.486 95 H N -0.193 118.731 119.070 -0.244 0.000 2.586 95 H HA 0.190 4.744 4.556 -0.005 0.000 0.273 95 H C 0.241 175.491 175.328 -0.130 0.000 0.997 95 H CA -0.517 55.435 56.048 -0.160 0.000 1.177 95 H CB 0.287 29.976 29.762 -0.122 0.000 1.471 95 H HN 0.219 nan 8.280 nan 0.000 0.538 96 I N 2.341 122.860 120.570 -0.086 0.000 2.948 96 I HA -0.151 4.016 4.170 -0.005 0.000 0.303 96 I C 0.322 176.404 176.117 -0.058 0.000 1.224 96 I CA 0.656 61.890 61.300 -0.109 0.000 1.442 96 I CB 0.326 38.174 38.000 -0.253 0.000 1.328 96 I HN -0.029 nan 8.210 nan 0.000 0.578 97 K N 5.076 125.449 120.400 -0.044 0.000 2.352 97 K HA 0.500 4.818 4.320 -0.005 0.000 0.240 97 K C -1.225 175.369 176.600 -0.010 0.000 1.017 97 K CA -1.109 55.172 56.287 -0.010 0.000 0.851 97 K CB 1.744 34.242 32.500 -0.003 0.000 1.261 97 K HN 0.276 nan 8.250 nan 0.000 0.451 98 V N 1.454 121.376 119.914 0.013 0.000 2.599 98 V HA 0.104 4.221 4.120 -0.005 0.000 0.300 98 V C 1.329 177.429 176.094 0.010 0.000 1.034 98 V CA 1.924 64.237 62.300 0.022 0.000 1.115 98 V CB 0.230 32.072 31.823 0.033 0.000 0.934 98 V HN 1.172 nan 8.190 nan 0.000 0.485 99 G N 3.816 112.622 108.800 0.011 0.000 2.345 99 G HA2 -0.196 3.762 3.960 -0.005 0.000 0.218 99 G HA3 -0.196 3.762 3.960 -0.005 0.000 0.218 99 G C 0.226 175.123 174.900 -0.006 0.000 1.058 99 G CA 0.147 45.251 45.100 0.006 0.000 0.632 99 G HN 0.626 nan 8.290 nan 0.000 0.508 100 E N 0.954 121.142 120.200 -0.019 0.000 2.410 100 E HA 0.498 4.845 4.350 -0.005 0.000 0.255 100 E C 0.471 177.048 176.600 -0.039 0.000 1.194 100 E CA 0.190 56.569 56.400 -0.034 0.000 0.955 100 E CB 0.326 29.996 29.700 -0.050 0.000 0.988 100 E HN 0.528 nan 8.360 nan 0.000 0.461 101 Q N 0.443 120.216 119.800 -0.045 0.000 2.495 101 Q HA 0.665 5.003 4.340 -0.005 0.000 0.283 101 Q C -0.406 175.552 176.000 -0.070 0.000 1.097 101 Q CA -0.811 54.967 55.803 -0.042 0.000 0.836 101 Q CB 2.111 30.836 28.738 -0.022 0.000 1.426 101 Q HN 0.500 nan 8.270 nan 0.000 0.459 102 I N -2.998 117.535 120.570 -0.062 0.000 3.191 102 I HA 0.572 4.740 4.170 -0.005 0.000 0.313 102 I C -1.091 174.994 176.117 -0.053 0.000 1.193 102 I CA -1.274 59.974 61.300 -0.086 0.000 0.968 102 I CB 1.732 39.649 38.000 -0.138 0.000 1.262 102 I HN 0.471 nan 8.210 nan 0.000 0.456 103 I N 2.840 123.373 120.570 -0.061 0.000 2.428 103 I HA 0.498 4.665 4.170 -0.005 0.000 0.296 103 I C -0.849 175.239 176.117 -0.048 0.000 0.985 103 I CA -0.706 60.571 61.300 -0.039 0.000 1.260 103 I CB 1.866 39.846 38.000 -0.032 0.000 1.389 103 I HN 0.457 nan 8.210 nan 0.000 0.484 104 L N 5.618 126.829 121.223 -0.020 0.000 2.568 104 L HA 0.431 4.768 4.340 -0.005 0.000 0.262 104 L C -0.711 176.163 176.870 0.006 0.000 0.980 104 L CA -0.733 54.099 54.840 -0.012 0.000 0.882 104 L CB 0.997 43.071 42.059 0.023 0.000 1.198 104 L HN 0.481 nan 8.230 nan 0.000 0.425 105 R N 6.369 126.872 120.500 0.004 0.000 2.345 105 R HA 0.246 4.583 4.340 -0.005 0.000 0.331 105 R C -1.922 174.381 176.300 0.004 0.000 1.067 105 R CA -1.839 54.265 56.100 0.007 0.000 0.962 105 R CB 0.429 30.736 30.300 0.011 0.000 0.987 105 R HN 0.345 nan 8.270 nan 0.000 0.451 106 P HA -0.008 nan 4.420 nan 0.000 0.269 106 P C -1.047 176.249 177.300 -0.007 0.000 1.601 106 P CA 0.315 63.417 63.100 0.004 0.000 0.831 106 P CB -0.043 31.669 31.700 0.021 0.000 1.688 107 K N 2.569 122.954 120.400 -0.025 0.000 2.414 107 K HA 0.320 4.638 4.320 -0.005 0.000 0.251 107 K C -2.420 174.123 176.600 -0.095 0.000 1.037 107 K CA -1.893 54.369 56.287 -0.042 0.000 0.980 107 K CB 1.367 33.846 32.500 -0.035 0.000 1.280 107 K HN 0.170 nan 8.250 nan 0.000 0.451 108 P HA 0.080 nan 4.420 nan 0.000 0.287 108 P C -0.279 176.897 177.300 -0.207 0.000 1.294 108 P CA -0.345 62.660 63.100 -0.158 0.000 0.776 108 P CB 1.212 32.886 31.700 -0.044 0.000 0.889 109 V N 0.246 119.899 119.914 -0.434 0.000 3.156 109 V HA 1.033 5.150 4.120 -0.005 0.000 0.311 109 V C -0.147 175.589 176.094 -0.598 0.000 1.208 109 V CA -0.651 61.377 62.300 -0.454 0.000 1.063 109 V CB 1.367 32.906 31.823 -0.474 0.000 1.098 109 V HN 0.907 nan 8.190 nan 0.000 0.452 110 G N -0.210 108.415 108.800 -0.292 0.000 2.348 110 G HA2 0.362 4.319 3.960 -0.005 0.000 0.606 110 G HA3 0.362 4.319 3.960 -0.005 0.000 0.606 110 G C -0.014 174.937 174.900 0.085 0.000 1.466 110 G CA 0.365 45.477 45.100 0.021 0.000 0.950 110 G HN 2.067 nan 8.290 nan 0.000 0.657 111 T N -1.060 113.585 114.554 0.152 0.000 3.060 111 T HA 0.243 4.590 4.350 -0.005 0.000 0.249 111 T C 1.512 176.293 174.700 0.133 0.000 1.079 111 T CA 0.394 62.568 62.100 0.123 0.000 1.013 111 T CB -0.043 68.901 68.868 0.126 0.000 0.975 111 T HN 0.521 nan 8.240 nan 0.000 0.518 112 L N 3.374 124.678 121.223 0.135 0.000 2.821 112 L HA 0.387 4.724 4.340 -0.005 0.000 0.239 112 L C -0.058 176.883 176.870 0.119 0.000 1.391 112 L CA -0.721 54.196 54.840 0.129 0.000 1.231 112 L CB -0.393 41.699 42.059 0.054 0.000 1.598 112 L HN 0.258 nan 8.230 nan 0.000 0.428 113 V N -3.142 116.849 119.914 0.128 0.000 2.555 113 V HA 0.392 4.509 4.120 -0.005 0.000 0.302 113 V C 1.256 177.439 176.094 0.149 0.000 1.038 113 V CA -0.748 61.624 62.300 0.121 0.000 0.887 113 V CB 2.132 34.013 31.823 0.096 0.000 0.991 113 V HN 0.280 nan 8.190 nan 0.000 0.434 114 I N 0.784 121.452 120.570 0.164 0.000 2.399 114 I HA -0.160 4.007 4.170 -0.005 0.000 0.254 114 I C 1.855 178.098 176.117 0.211 0.000 1.146 114 I CA 1.614 63.046 61.300 0.219 0.000 1.412 114 I CB -0.292 37.858 38.000 0.250 0.000 1.076 114 I HN 0.747 nan 8.210 nan 0.000 0.432 115 D N 1.414 121.901 120.400 0.145 0.000 2.144 115 D HA -0.125 4.512 4.640 -0.005 0.000 0.199 115 D C 2.259 178.626 176.300 0.111 0.000 0.984 115 D CA 1.447 55.515 54.000 0.113 0.000 0.834 115 D CB -0.169 40.678 40.800 0.079 0.000 0.955 115 D HN 0.341 nan 8.370 nan 0.000 0.465 116 A N -0.240 122.649 122.820 0.115 0.000 2.234 116 A HA -0.057 4.261 4.320 -0.005 0.000 0.216 116 A C 0.939 178.596 177.584 0.121 0.000 1.167 116 A CA 0.862 52.961 52.037 0.103 0.000 0.698 116 A CB -0.216 18.849 19.000 0.108 0.000 0.779 116 A HN 0.109 nan 8.150 nan 0.000 0.475 117 L N -2.872 118.452 121.223 0.169 0.000 2.464 117 L HA 0.656 4.993 4.340 -0.005 0.000 0.264 117 L C 0.991 177.971 176.870 0.184 0.000 1.062 117 L CA 0.081 55.049 54.840 0.213 0.000 0.935 117 L CB 0.895 43.157 42.059 0.338 0.000 1.603 117 L HN 0.331 nan 8.230 nan 0.000 0.528 118 L N -6.082 115.254 121.223 0.189 0.000 2.325 118 L HA 0.372 4.709 4.340 -0.005 0.000 0.266 118 L C -1.879 174.961 176.870 -0.050 0.000 1.134 118 L CA -0.383 54.489 54.840 0.054 0.000 1.406 118 L CB -1.303 40.778 42.059 0.036 0.000 2.633 118 L HN 0.314 nan 8.230 nan 0.000 0.537 119 P HA 0.124 nan 4.420 nan 0.000 0.226 119 P C 0.865 178.031 177.300 -0.224 0.000 1.275 119 P CA 1.907 64.996 63.100 -0.018 0.000 0.772 119 P CB -0.159 31.617 31.700 0.127 0.000 0.766 120 G N -2.649 106.071 108.800 -0.134 0.000 4.120 120 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.195 120 G HA3 -0.023 3.934 3.960 -0.005 0.000 0.195 120 G C 1.098 176.005 174.900 0.013 0.000 1.420 120 G CA -0.058 44.883 45.100 -0.266 0.000 0.981 120 G HN 0.197 nan 8.290 nan 0.000 0.496 121 K N 0.291 120.740 120.400 0.082 0.000 2.281 121 K HA 0.070 4.388 4.320 -0.005 0.000 0.203 121 K C 0.354 177.047 176.600 0.154 0.000 1.046 121 K CA 0.764 57.115 56.287 0.107 0.000 0.938 121 K CB -0.005 32.536 32.500 0.068 0.000 0.737 121 K HN 0.151 nan 8.250 nan 0.000 0.458 122 R N -0.036 120.616 120.500 0.254 0.000 2.626 122 R HA 0.297 4.634 4.340 -0.005 0.000 0.274 122 R C -1.672 174.635 176.300 0.012 0.000 1.031 122 R CA -0.755 55.403 56.100 0.096 0.000 0.898 122 R CB 1.599 31.965 30.300 0.111 0.000 1.222 122 R HN -0.133 nan 8.270 nan 0.000 0.455 123 L N 3.132 124.111 121.223 -0.406 0.000 2.485 123 L HA 0.465 4.802 4.340 -0.005 0.000 0.260 123 L C -1.752 174.664 176.870 -0.756 0.000 0.998 123 L CA -0.522 53.886 54.840 -0.720 0.000 0.883 123 L CB 0.673 41.927 42.059 -1.342 0.000 1.196 123 L HN 0.530 nan 8.230 nan 0.000 0.443 124 W N 4.289 125.276 121.300 -0.521 0.000 2.261 124 W HA 0.466 5.123 4.660 -0.004 0.000 0.323 124 W C -0.383 175.845 176.519 -0.484 0.000 1.243 124 W CA 0.083 57.146 57.345 -0.470 0.000 1.210 124 W CB 0.613 29.925 29.460 -0.247 0.000 1.149 124 W HN 0.307 nan 8.180 nan 0.000 0.562 125 F N 3.847 123.677 119.950 -0.199 0.000 2.427 125 F HA 0.470 4.994 4.527 -0.005 0.000 0.348 125 F C -0.139 175.417 175.800 -0.407 0.000 1.125 125 F CA -1.100 56.468 58.000 -0.721 0.000 0.989 125 F CB 0.748 39.079 39.000 -1.115 0.000 1.165 125 F HN -0.184 nan 8.300 nan 0.000 0.442 126 L N 4.495 125.678 121.223 -0.067 0.000 2.316 126 L HA 0.837 5.174 4.340 -0.005 0.000 0.280 126 L C -0.348 176.747 176.870 0.375 0.000 1.006 126 L CA -0.502 54.453 54.840 0.191 0.000 0.836 126 L CB 1.481 43.640 42.059 0.166 0.000 1.221 126 L HN 0.704 nan 8.230 nan 0.000 0.418 127 A N 2.019 125.047 122.820 0.348 0.000 2.593 127 A HA 0.889 5.206 4.320 -0.005 0.000 0.290 127 A C -0.907 176.695 177.584 0.030 0.000 1.126 127 A CA -0.557 51.637 52.037 0.263 0.000 0.695 127 A CB 2.420 21.658 19.000 0.397 0.000 1.290 127 A HN 0.438 nan 8.150 nan 0.000 0.414 128 T N -0.847 113.587 114.554 -0.201 0.000 2.916 128 T HA 0.626 4.973 4.350 -0.005 0.000 0.305 128 T C 0.648 175.369 174.700 0.035 0.000 1.119 128 T CA 1.308 63.295 62.100 -0.187 0.000 1.008 128 T CB 0.822 69.306 68.868 -0.641 0.000 1.129 128 T HN 2.743 nan 8.240 nan 0.000 0.480 129 G N 2.935 111.826 108.800 0.152 0.000 2.596 129 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.295 129 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.295 129 G C 1.224 176.298 174.900 0.290 0.000 1.240 129 G CA 1.520 46.736 45.100 0.193 0.000 0.985 129 G HN 1.860 nan 8.290 nan 0.000 0.555 130 T N -1.010 113.635 114.554 0.151 0.000 3.098 130 T HA 0.255 4.602 4.350 -0.005 0.000 0.266 130 T C 2.321 177.077 174.700 0.094 0.000 1.145 130 T CA 1.458 63.632 62.100 0.124 0.000 1.092 130 T CB -0.372 68.417 68.868 -0.131 0.000 0.908 130 T HN 1.795 nan 8.240 nan 0.000 0.526 131 G N 1.101 109.937 108.800 0.061 0.000 2.653 131 G HA2 -0.019 3.938 3.960 -0.005 0.000 0.212 131 G HA3 -0.019 3.938 3.960 -0.005 0.000 0.212 131 G C 1.205 176.071 174.900 -0.056 0.000 1.138 131 G CA 0.432 45.517 45.100 -0.026 0.000 0.782 131 G HN 0.572 nan 8.290 nan 0.000 0.535 132 I N 0.902 121.444 120.570 -0.046 0.000 2.500 132 I HA 0.152 4.319 4.170 -0.005 0.000 0.252 132 I C 2.846 178.878 176.117 -0.141 0.000 1.142 132 I CA 1.005 62.222 61.300 -0.138 0.000 1.451 132 I CB -0.172 37.519 38.000 -0.515 0.000 1.093 132 I HN 0.159 nan 8.210 nan 0.000 0.430 133 A N 2.380 125.160 122.820 -0.065 0.000 1.894 133 A HA -0.241 4.076 4.320 -0.005 0.000 0.220 133 A C 0.158 177.613 177.584 -0.216 0.000 1.237 133 A CA 2.718 54.720 52.037 -0.059 0.000 0.660 133 A CB -2.606 16.400 19.000 0.011 0.000 0.835 133 A HN 0.467 nan 8.150 nan 0.000 0.461 134 P HA -0.126 nan 4.420 nan 0.000 0.220 134 P C 1.116 178.064 177.300 -0.586 0.000 1.148 134 P CA 1.120 63.911 63.100 -0.515 0.000 0.803 134 P CB -0.286 30.998 31.700 -0.693 0.000 0.782 135 F N 0.112 119.853 119.950 -0.349 0.000 2.615 135 F HA 0.167 4.691 4.527 -0.005 0.000 0.297 135 F C 2.602 178.183 175.800 -0.366 0.000 1.124 135 F CA 0.277 57.934 58.000 -0.572 0.000 1.451 135 F CB -0.705 37.930 39.000 -0.608 0.000 1.103 135 F HN -0.092 nan 8.300 nan 0.000 0.569 136 A N -0.605 122.129 122.820 -0.144 0.000 2.015 136 A HA -0.171 4.146 4.320 -0.005 0.000 0.219 136 A C 2.278 179.779 177.584 -0.138 0.000 1.163 136 A CA 1.893 53.831 52.037 -0.164 0.000 0.646 136 A CB -0.742 18.171 19.000 -0.145 0.000 0.806 136 A HN 0.331 nan 8.150 nan 0.000 0.448 137 S N -0.575 115.036 115.700 -0.148 0.000 2.356 137 S HA 0.016 4.483 4.470 -0.005 0.000 0.219 137 S C 1.913 176.462 174.600 -0.085 0.000 1.036 137 S CA 0.993 59.115 58.200 -0.128 0.000 0.965 137 S CB -0.442 62.694 63.200 -0.106 0.000 0.864 137 S HN 0.454 nan 8.310 nan 0.000 0.471 138 L N 1.094 122.247 121.223 -0.115 0.000 2.131 138 L HA 0.004 4.341 4.340 -0.005 0.000 0.210 138 L C 2.662 179.570 176.870 0.063 0.000 1.092 138 L CA 1.098 55.905 54.840 -0.055 0.000 0.759 138 L CB -0.416 41.525 42.059 -0.196 0.000 0.903 138 L HN 0.395 nan 8.230 nan 0.000 0.435 139 M N -0.875 118.760 119.600 0.059 0.000 2.460 139 M HA -0.139 4.338 4.480 -0.005 0.000 0.263 139 M C 1.331 177.805 176.300 0.289 0.000 1.071 139 M CA 1.415 56.842 55.300 0.212 0.000 1.096 139 M CB -0.125 32.567 32.600 0.154 0.000 1.408 139 M HN 0.172 nan 8.290 nan 0.000 0.463 140 R N -0.131 120.490 120.500 0.203 0.000 2.546 140 R HA 0.111 4.448 4.340 -0.005 0.000 0.320 140 R C -0.199 176.334 176.300 0.388 0.000 1.021 140 R CA -0.134 56.145 56.100 0.299 0.000 1.088 140 R CB 0.323 30.725 30.300 0.170 0.000 1.278 140 R HN 0.025 nan 8.270 nan 0.000 0.557 141 E N 1.395 121.773 120.200 0.297 0.000 2.146 141 E HA 0.183 4.531 4.350 -0.005 0.000 0.282 141 E C -2.015 174.790 176.600 0.341 0.000 0.989 141 E CA -2.714 53.847 56.400 0.269 0.000 0.799 141 E CB 1.457 31.239 29.700 0.137 0.000 1.088 141 E HN -0.172 nan 8.360 nan 0.000 0.397 142 P HA -0.148 nan 4.420 nan 0.000 0.216 142 P C 0.760 178.213 177.300 0.255 0.000 1.150 142 P CA 1.031 64.312 63.100 0.302 0.000 0.837 142 P CB 0.292 32.095 31.700 0.171 0.000 0.786 143 E N -0.161 120.154 120.200 0.192 0.000 2.160 143 E HA -0.200 4.147 4.350 -0.005 0.000 0.195 143 E C 1.845 178.559 176.600 0.190 0.000 0.991 143 E CA 1.068 57.566 56.400 0.163 0.000 0.810 143 E CB -0.437 29.346 29.700 0.138 0.000 0.742 143 E HN 0.093 nan 8.360 nan 0.000 0.466 144 A N -0.127 122.773 122.820 0.133 0.000 2.015 144 A HA -0.144 4.173 4.320 -0.005 0.000 0.219 144 A C 1.285 178.839 177.584 -0.049 0.000 1.163 144 A CA 1.006 53.057 52.037 0.024 0.000 0.646 144 A CB -0.466 18.423 19.000 -0.185 0.000 0.806 144 A HN 0.389 nan 8.150 nan 0.000 0.448 145 Y N -0.776 119.623 120.300 0.165 0.000 2.466 145 Y HA 0.158 4.704 4.550 -0.005 0.000 0.272 145 Y C 2.104 178.060 175.900 0.093 0.000 1.169 145 Y CA 0.672 58.840 58.100 0.113 0.000 1.285 145 Y CB 0.247 38.752 38.460 0.074 0.000 1.078 145 Y HN 0.588 nan 8.280 nan 0.000 0.523 146 E N 0.722 121.047 120.200 0.209 0.000 2.306 146 E HA -0.055 4.293 4.350 -0.005 0.000 0.201 146 E C 1.700 178.324 176.600 0.040 0.000 0.874 146 E CA 0.234 56.703 56.400 0.115 0.000 0.972 146 E CB 0.087 29.845 29.700 0.096 0.000 0.957 146 E HN 0.277 nan 8.360 nan 0.000 0.492 147 K N -0.438 119.980 120.400 0.030 0.000 2.487 147 K HA 0.098 4.416 4.320 -0.005 0.000 0.192 147 K C -0.725 175.541 176.600 -0.558 0.000 1.027 147 K CA 0.148 56.310 56.287 -0.207 0.000 1.054 147 K CB 0.252 32.654 32.500 -0.163 0.000 0.824 147 K HN -0.054 nan 8.250 nan 0.000 0.510 148 F N -0.827 119.122 119.950 -0.003 0.000 2.613 148 F HA 0.213 4.738 4.527 -0.004 0.000 0.310 148 F C 0.200 175.992 175.800 -0.013 0.000 1.085 148 F CA -1.056 56.927 58.000 -0.028 0.000 0.945 148 F CB 1.974 40.924 39.000 -0.082 0.000 1.298 148 F HN -0.194 nan 8.300 nan 0.000 0.455 149 D N -0.227 120.269 120.400 0.160 0.000 2.324 149 D HA 0.040 4.677 4.640 -0.005 0.000 0.212 149 D C -0.109 176.235 176.300 0.074 0.000 0.984 149 D CA 0.786 54.844 54.000 0.096 0.000 0.885 149 D CB 0.531 41.363 40.800 0.053 0.000 0.996 149 D HN 0.550 nan 8.370 nan 0.000 0.505 150 E N 0.358 120.570 120.200 0.021 0.000 2.275 150 E HA 0.430 4.778 4.350 -0.005 0.000 0.270 150 E C -1.707 174.752 176.600 -0.235 0.000 0.882 150 E CA -0.562 55.794 56.400 -0.074 0.000 0.758 150 E CB 2.187 31.821 29.700 -0.110 0.000 1.195 150 E HN -0.305 nan 8.360 nan 0.000 0.419 151 V N 5.863 125.623 119.914 -0.257 0.000 2.357 151 V HA 0.368 4.485 4.120 -0.005 0.000 0.284 151 V C -0.234 175.582 176.094 -0.463 0.000 1.018 151 V CA -0.740 61.273 62.300 -0.478 0.000 0.841 151 V CB 1.174 32.724 31.823 -0.456 0.000 0.991 151 V HN 0.643 nan 8.190 nan 0.000 0.437 152 I N 5.691 125.836 120.570 -0.707 0.000 2.392 152 I HA 0.455 4.623 4.170 -0.005 0.000 0.295 152 I C -0.098 175.828 176.117 -0.317 0.000 0.985 152 I CA -0.630 60.317 61.300 -0.587 0.000 1.221 152 I CB 1.590 38.882 38.000 -1.180 0.000 1.366 152 I HN 0.611 nan 8.210 nan 0.000 0.467 153 M N 8.076 127.665 119.600 -0.018 0.000 2.023 153 M HA 0.429 4.906 4.480 -0.005 0.000 0.325 153 M C -1.209 175.250 176.300 0.265 0.000 0.963 153 M CA -0.079 55.326 55.300 0.175 0.000 0.928 153 M CB 0.743 33.534 32.600 0.318 0.000 1.429 153 M HN 0.396 nan 8.290 nan 0.000 0.404 154 M N 4.110 123.855 119.600 0.241 0.000 2.063 154 M HA 0.301 4.778 4.480 -0.005 0.000 0.348 154 M C -0.891 175.592 176.300 0.306 0.000 1.180 154 M CA -0.125 55.362 55.300 0.312 0.000 1.059 154 M CB 0.729 33.528 32.600 0.332 0.000 1.544 154 M HN 0.605 nan 8.290 nan 0.000 0.447 155 H N 2.214 121.360 119.070 0.127 0.000 2.658 155 H HA 0.693 5.246 4.556 -0.004 0.000 0.337 155 H C -1.683 173.638 175.328 -0.011 0.000 1.009 155 H CA -0.649 55.450 56.048 0.085 0.000 1.231 155 H CB 1.276 31.123 29.762 0.142 0.000 1.508 155 H HN 0.830 nan 8.280 nan 0.000 0.517 156 A N 4.946 127.753 122.820 -0.021 0.000 2.335 156 A HA 0.582 4.899 4.320 -0.005 0.000 0.304 156 A C -0.881 176.564 177.584 -0.231 0.000 1.118 156 A CA -0.444 51.497 52.037 -0.159 0.000 0.757 156 A CB 0.436 19.425 19.000 -0.018 0.000 1.188 156 A HN 0.728 nan 8.150 nan 0.000 0.460 157 C N 0.645 119.766 119.300 -0.299 0.000 3.028 157 C HA 0.578 5.035 4.460 -0.005 0.000 0.338 157 C C 1.749 176.645 174.990 -0.156 0.000 1.366 157 C CA -0.616 58.269 59.018 -0.221 0.000 1.610 157 C CB 1.748 29.325 27.740 -0.273 0.000 2.063 157 C HN 1.109 nan 8.230 nan 0.000 0.463 158 R N 0.485 120.924 120.500 -0.103 0.000 2.075 158 R HA 0.059 4.397 4.340 -0.005 0.000 0.226 158 R C 1.026 177.278 176.300 -0.079 0.000 1.114 158 R CA 1.394 57.452 56.100 -0.071 0.000 0.972 158 R CB -0.219 30.057 30.300 -0.040 0.000 0.869 158 R HN 0.948 nan 8.270 nan 0.000 0.437 159 T N -4.127 110.373 114.554 -0.090 0.000 2.926 159 T HA 0.309 4.657 4.350 -0.005 0.000 0.289 159 T C 1.128 175.739 174.700 -0.148 0.000 1.054 159 T CA -0.915 61.135 62.100 -0.084 0.000 1.015 159 T CB 1.656 70.506 68.868 -0.031 0.000 1.167 159 T HN -0.213 nan 8.240 nan 0.000 0.526 160 V N 1.141 120.977 119.914 -0.129 0.000 2.427 160 V HA -0.026 4.091 4.120 -0.005 0.000 0.248 160 V C 3.117 179.160 176.094 -0.085 0.000 1.051 160 V CA 2.173 64.359 62.300 -0.191 0.000 1.048 160 V CB -1.502 30.296 31.823 -0.041 0.000 0.666 160 V HN 1.062 nan 8.190 nan 0.000 0.456 161 A N -0.189 122.633 122.820 0.004 0.000 2.019 161 A HA -0.220 4.098 4.320 -0.005 0.000 0.219 161 A C 2.098 179.739 177.584 0.096 0.000 1.164 161 A CA 1.663 53.750 52.037 0.083 0.000 0.644 161 A CB -0.410 18.654 19.000 0.106 0.000 0.805 161 A HN 0.652 nan 8.150 nan 0.000 0.449 162 E N -0.331 119.885 120.200 0.027 0.000 2.358 162 E HA 0.015 4.363 4.350 -0.005 0.000 0.195 162 E C 1.482 178.092 176.600 0.017 0.000 1.010 162 E CA 0.400 56.830 56.400 0.049 0.000 0.856 162 E CB -0.127 29.572 29.700 -0.003 0.000 0.795 162 E HN 0.643 nan 8.360 nan 0.000 0.504 163 L N 0.379 121.550 121.223 -0.086 0.000 2.375 163 L HA -0.033 4.304 4.340 -0.005 0.000 0.215 163 L C 2.197 179.059 176.870 -0.013 0.000 1.108 163 L CA 0.262 55.043 54.840 -0.099 0.000 0.830 163 L CB -0.048 41.852 42.059 -0.265 0.000 0.959 163 L HN 0.022 nan 8.230 nan 0.000 0.457 164 E N 0.525 120.731 120.200 0.010 0.000 2.068 164 E HA -0.325 4.023 4.350 -0.005 0.000 0.207 164 E C 1.967 178.378 176.600 -0.316 0.000 1.032 164 E CA 2.055 58.472 56.400 0.029 0.000 0.839 164 E CB -0.459 29.414 29.700 0.288 0.000 0.758 164 E HN 0.432 nan 8.360 nan 0.000 0.457 165 Y N -0.154 119.594 120.300 -0.919 0.000 2.151 165 Y HA -0.206 4.341 4.550 -0.004 0.000 0.284 165 Y C 2.098 177.485 175.900 -0.855 0.000 1.166 165 Y CA 2.311 59.432 58.100 -1.630 0.000 1.163 165 Y CB -0.727 36.643 38.460 -1.816 0.000 0.974 165 Y HN 0.095 nan 8.280 nan 0.000 0.511 166 G N -0.639 107.768 108.800 -0.654 0.000 2.494 166 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.216 166 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.216 166 G C 1.753 176.374 174.900 -0.466 0.000 1.140 166 G CA 0.477 45.225 45.100 -0.587 0.000 0.801 166 G HN 0.397 nan 8.290 nan 0.000 0.536 167 R N 0.064 120.439 120.500 -0.208 0.000 2.073 167 R HA 0.015 4.352 4.340 -0.005 0.000 0.229 167 R C 2.558 178.778 176.300 -0.133 0.000 1.120 167 R CA 1.308 57.369 56.100 -0.065 0.000 0.967 167 R CB -0.192 30.221 30.300 0.189 0.000 0.862 167 R HN 0.362 nan 8.270 nan 0.000 0.436 168 Q N 0.229 119.945 119.800 -0.140 0.000 2.172 168 Q HA -0.126 4.211 4.340 -0.005 0.000 0.200 168 Q C 2.191 178.099 176.000 -0.153 0.000 0.964 168 Q CA 1.098 56.868 55.803 -0.055 0.000 0.855 168 Q CB -0.013 28.797 28.738 0.120 0.000 0.918 168 Q HN 0.393 nan 8.270 nan 0.000 0.444 169 L N 0.174 121.189 121.223 -0.348 0.000 2.056 169 L HA -0.157 4.180 4.340 -0.005 0.000 0.207 169 L C 2.074 178.780 176.870 -0.273 0.000 1.078 169 L CA 0.854 55.478 54.840 -0.359 0.000 0.749 169 L CB -0.023 41.677 42.059 -0.599 0.000 0.901 169 L HN 0.027 nan 8.230 nan 0.000 0.433 170 V N 0.021 119.720 119.914 -0.358 0.000 2.453 170 V HA -0.220 3.897 4.120 -0.005 0.000 0.247 170 V C 2.355 178.356 176.094 -0.155 0.000 1.048 170 V CA 1.823 63.928 62.300 -0.326 0.000 1.049 170 V CB -0.472 30.942 31.823 -0.682 0.000 0.672 170 V HN 0.478 nan 8.190 nan 0.000 0.457 171 E N 0.567 120.702 120.200 -0.107 0.000 2.051 171 E HA -0.209 4.138 4.350 -0.005 0.000 0.192 171 E C 2.366 178.952 176.600 -0.024 0.000 0.991 171 E CA 1.370 57.754 56.400 -0.026 0.000 0.799 171 E CB -0.349 29.358 29.700 0.012 0.000 0.748 171 E HN 0.589 nan 8.360 nan 0.000 0.449 172 A N 1.462 124.262 122.820 -0.034 0.000 1.883 172 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 172 A C 2.237 179.809 177.584 -0.019 0.000 1.186 172 A CA 1.150 53.178 52.037 -0.015 0.000 0.624 172 A CB -0.760 18.235 19.000 -0.010 0.000 0.822 172 A HN 0.122 nan 8.150 nan 0.000 0.444 173 L N -1.050 120.151 121.223 -0.036 0.000 1.990 173 L HA -0.314 4.023 4.340 -0.005 0.000 0.213 173 L C 2.956 179.807 176.870 -0.032 0.000 1.072 173 L CA 2.099 56.923 54.840 -0.028 0.000 0.755 173 L CB -0.771 41.269 42.059 -0.031 0.000 0.889 173 L HN 0.489 nan 8.230 nan 0.000 0.432 174 Q N -0.559 119.224 119.800 -0.029 0.000 2.119 174 Q HA -0.217 4.120 4.340 -0.005 0.000 0.201 174 Q C 2.037 178.028 176.000 -0.016 0.000 0.972 174 Q CA 1.285 57.075 55.803 -0.021 0.000 0.847 174 Q CB 0.028 28.764 28.738 -0.003 0.000 0.903 174 Q HN 0.320 nan 8.270 nan 0.000 0.433 175 E N 0.912 121.106 120.200 -0.010 0.000 2.371 175 E HA -0.053 4.294 4.350 -0.005 0.000 0.194 175 E C -0.132 176.463 176.600 -0.008 0.000 1.012 175 E CA 0.064 56.461 56.400 -0.005 0.000 0.860 175 E CB 0.087 29.789 29.700 0.003 0.000 0.811 175 E HN 0.200 nan 8.360 nan 0.000 0.502 176 D N -0.037 120.355 120.400 -0.013 0.000 2.488 176 D HA -0.062 4.575 4.640 -0.005 0.000 0.238 176 D C -1.647 174.641 176.300 -0.021 0.000 1.138 176 D CA -1.272 52.720 54.000 -0.014 0.000 0.873 176 D CB 1.282 42.072 40.800 -0.017 0.000 1.183 176 D HN -0.091 nan 8.370 nan 0.000 0.458 177 P HA -0.130 nan 4.420 nan 0.000 0.214 177 P C 1.343 178.624 177.300 -0.031 0.000 1.163 177 P CA 1.328 64.415 63.100 -0.021 0.000 0.889 177 P CB 0.261 31.951 31.700 -0.017 0.000 0.790 178 L N -1.806 119.394 121.223 -0.038 0.000 2.276 178 L HA 0.056 4.393 4.340 -0.005 0.000 0.194 178 L C 2.392 179.224 176.870 -0.064 0.000 1.099 178 L CA 0.458 55.268 54.840 -0.050 0.000 0.800 178 L CB -1.104 40.922 42.059 -0.055 0.000 0.994 178 L HN -0.108 nan 8.230 nan 0.000 0.475 179 I N 0.240 120.768 120.570 -0.071 0.000 2.423 179 I HA -0.009 4.159 4.170 -0.005 0.000 0.254 179 I C 1.329 177.390 176.117 -0.093 0.000 1.151 179 I CA 0.688 61.934 61.300 -0.091 0.000 1.421 179 I CB -1.136 36.817 38.000 -0.079 0.000 1.079 179 I HN 0.041 nan 8.210 nan 0.000 0.431 180 G N 0.005 108.766 108.800 -0.065 0.000 2.634 180 G HA2 0.217 4.175 3.960 -0.005 0.000 0.255 180 G HA3 0.217 4.175 3.960 -0.005 0.000 0.255 180 G C 0.231 175.093 174.900 -0.062 0.000 1.205 180 G CA -0.068 44.997 45.100 -0.058 0.000 0.884 180 G HN 0.393 nan 8.290 nan 0.000 0.549 181 E N -1.915 118.253 120.200 -0.053 0.000 2.735 181 E HA -0.213 4.135 4.350 -0.005 0.000 0.261 181 E C 1.008 177.569 176.600 -0.064 0.000 1.137 181 E CA 1.036 57.407 56.400 -0.048 0.000 0.754 181 E CB -0.887 28.793 29.700 -0.034 0.000 1.352 181 E HN 0.402 nan 8.360 nan 0.000 0.430 182 L N -1.928 119.237 121.223 -0.097 0.000 2.766 182 L HA 0.121 4.458 4.340 -0.005 0.000 0.241 182 L C 1.198 177.952 176.870 -0.194 0.000 1.080 182 L CA 0.529 55.294 54.840 -0.125 0.000 0.909 182 L CB 1.073 43.052 42.059 -0.134 0.000 1.277 182 L HN -0.033 nan 8.230 nan 0.000 0.510 183 V N -0.008 119.781 119.914 -0.209 0.000 3.121 183 V HA 0.123 4.240 4.120 -0.005 0.000 0.344 183 V C 1.666 177.699 176.094 -0.102 0.000 1.390 183 V CA 0.335 62.471 62.300 -0.274 0.000 1.177 183 V CB 0.128 31.768 31.823 -0.306 0.000 1.163 183 V HN 0.399 nan 8.190 nan 0.000 0.484 184 E N 2.402 122.556 120.200 -0.077 0.000 2.028 184 E HA -0.237 4.110 4.350 -0.005 0.000 0.217 184 E C 1.696 178.289 176.600 -0.011 0.000 1.039 184 E CA 1.965 58.344 56.400 -0.036 0.000 0.882 184 E CB -0.192 29.488 29.700 -0.034 0.000 0.794 184 E HN 0.562 nan 8.360 nan 0.000 0.488 185 G N -0.620 108.176 108.800 -0.007 0.000 4.222 185 G HA2 0.107 4.064 3.960 -0.005 0.000 0.301 185 G HA3 0.107 4.064 3.960 -0.005 0.000 0.301 185 G C 0.678 175.587 174.900 0.015 0.000 1.171 185 G CA -0.408 44.695 45.100 0.005 0.000 0.937 185 G HN 0.013 nan 8.290 nan 0.000 0.557 186 K N -0.505 119.916 120.400 0.034 0.000 2.286 186 K HA 0.227 4.544 4.320 -0.005 0.000 0.203 186 K C 0.176 176.855 176.600 0.131 0.000 1.078 186 K CA -0.157 56.190 56.287 0.101 0.000 0.957 186 K CB 0.197 32.787 32.500 0.150 0.000 1.018 186 K HN 0.327 nan 8.250 nan 0.000 0.484 187 L N 2.687 124.001 121.223 0.151 0.000 2.289 187 L HA 0.260 4.597 4.340 -0.005 0.000 0.285 187 L C -1.164 175.749 176.870 0.071 0.000 1.049 187 L CA -0.044 54.885 54.840 0.149 0.000 0.804 187 L CB 0.876 43.071 42.059 0.227 0.000 1.195 187 L HN -0.115 nan 8.230 nan 0.000 0.428 188 K N 5.901 126.317 120.400 0.028 0.000 2.559 188 K HA 0.238 4.555 4.320 -0.005 0.000 0.249 188 K C -1.489 175.198 176.600 0.146 0.000 0.958 188 K CA -0.438 55.878 56.287 0.049 0.000 0.901 188 K CB 1.348 33.811 32.500 -0.062 0.000 1.124 188 K HN 0.524 nan 8.250 nan 0.000 0.437 189 Y N 2.774 123.118 120.300 0.073 0.000 2.383 189 Y HA 0.232 4.779 4.550 -0.005 0.000 0.344 189 Y C -1.143 174.882 175.900 0.209 0.000 0.986 189 Y CA -1.381 56.789 58.100 0.116 0.000 1.175 189 Y CB 0.432 38.947 38.460 0.092 0.000 1.152 189 Y HN 0.529 nan 8.280 nan 0.000 0.511 190 Y N 10.111 130.354 120.300 -0.094 0.000 2.944 190 Y HA 0.488 5.035 4.550 -0.005 0.000 0.335 190 Y C -2.661 173.110 175.900 -0.215 0.000 1.075 190 Y CA -3.268 54.758 58.100 -0.123 0.000 1.240 190 Y CB 0.528 38.995 38.460 0.012 0.000 1.167 190 Y HN 0.469 nan 8.280 nan 0.000 0.555 191 P HA 0.329 nan 4.420 nan 0.000 0.282 191 P C -0.944 176.095 177.300 -0.436 0.000 1.249 191 P CA -0.124 62.657 63.100 -0.532 0.000 0.806 191 P CB 2.059 33.372 31.700 -0.644 0.000 0.984 192 T N -1.764 112.563 114.554 -0.379 0.000 2.923 192 T HA 0.639 4.987 4.350 -0.005 0.000 0.311 192 T C -0.312 174.211 174.700 -0.294 0.000 1.183 192 T CA -0.646 61.287 62.100 -0.278 0.000 1.020 192 T CB 1.283 70.019 68.868 -0.221 0.000 1.165 192 T HN 0.508 nan 8.240 nan 0.000 0.482 193 T N -1.411 113.020 114.554 -0.206 0.000 2.942 193 T HA 0.700 5.047 4.350 -0.005 0.000 0.289 193 T C 0.961 175.614 174.700 -0.079 0.000 1.044 193 T CA -0.197 61.792 62.100 -0.185 0.000 1.023 193 T CB 1.592 70.354 68.868 -0.176 0.000 1.123 193 T HN 0.934 nan 8.240 nan 0.000 0.512 194 T N -2.316 112.202 114.554 -0.060 0.000 2.975 194 T HA 0.290 4.637 4.350 -0.005 0.000 0.261 194 T C 1.301 175.996 174.700 -0.009 0.000 0.984 194 T CA -0.587 61.499 62.100 -0.023 0.000 0.911 194 T CB 0.311 69.171 68.868 -0.014 0.000 1.127 194 T HN 0.407 nan 8.240 nan 0.000 0.514 195 R N 1.594 122.084 120.500 -0.015 0.000 2.006 195 R HA 0.433 4.770 4.340 -0.005 0.000 0.181 195 R C 0.701 177.006 176.300 0.009 0.000 1.617 195 R CA -0.008 56.090 56.100 -0.002 0.000 1.276 195 R CB -0.810 29.486 30.300 -0.007 0.000 1.107 195 R HN 0.392 nan 8.270 nan 0.000 0.474 196 E N 2.070 122.273 120.200 0.005 0.000 2.459 196 E HA -0.082 4.266 4.350 -0.005 0.000 0.264 196 E C -0.160 176.476 176.600 0.061 0.000 1.055 196 E CA 0.342 56.759 56.400 0.029 0.000 0.957 196 E CB 0.493 30.207 29.700 0.023 0.000 0.952 196 E HN 0.136 nan 8.360 nan 0.000 0.448 197 E N 1.817 122.068 120.200 0.084 0.000 2.338 197 E HA 0.210 4.558 4.350 -0.005 0.000 0.272 197 E C -1.330 175.398 176.600 0.213 0.000 1.029 197 E CA -0.118 56.347 56.400 0.109 0.000 0.872 197 E CB 0.494 30.241 29.700 0.078 0.000 1.015 197 E HN 0.229 nan 8.360 nan 0.000 0.417 198 F N 3.679 123.620 119.950 -0.015 0.000 2.650 198 F HA 0.103 4.627 4.527 -0.005 0.000 0.310 198 F C 0.832 176.609 175.800 -0.038 0.000 1.112 198 F CA -0.731 57.252 58.000 -0.027 0.000 0.986 198 F CB 0.994 39.931 39.000 -0.105 0.000 1.285 198 F HN 0.664 nan 8.300 nan 0.000 0.440 199 H N 1.698 120.438 119.070 -0.551 0.000 2.496 199 H HA -0.117 4.436 4.556 -0.005 0.000 0.296 199 H C -0.635 174.713 175.328 0.033 0.000 1.107 199 H CA 1.734 57.598 56.048 -0.306 0.000 1.263 199 H CB -0.394 29.096 29.762 -0.453 0.000 1.369 199 H HN 0.410 nan 8.280 nan 0.000 0.541 200 H N 0.133 118.796 119.070 -0.677 0.000 2.800 200 H HA 0.490 5.043 4.556 -0.005 0.000 0.322 200 H C 0.057 175.279 175.328 -0.176 0.000 0.979 200 H CA -0.657 55.158 56.048 -0.388 0.000 1.277 200 H CB 0.928 30.329 29.762 -0.602 0.000 1.484 200 H HN 0.195 nan 8.280 nan 0.000 0.512 201 M N 0.722 120.320 119.600 -0.004 0.000 2.840 201 M HA 0.620 5.098 4.480 -0.005 0.000 0.283 201 M C 0.225 176.514 176.300 -0.020 0.000 1.136 201 M CA -0.570 54.729 55.300 -0.002 0.000 0.857 201 M CB 1.873 34.487 32.600 0.023 0.000 1.644 201 M HN 0.788 nan 8.290 nan 0.000 0.520 202 G N 1.178 109.975 108.800 -0.005 0.000 2.719 202 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.686 202 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.686 202 G C -1.094 173.820 174.900 0.024 0.000 1.201 202 G CA -0.923 44.184 45.100 0.011 0.000 0.768 202 G HN 0.705 nan 8.290 nan 0.000 0.629 203 R N 0.381 120.908 120.500 0.045 0.000 2.679 203 R HA 0.461 4.798 4.340 -0.005 0.000 0.269 203 R C 1.904 178.268 176.300 0.106 0.000 1.076 203 R CA -0.302 55.849 56.100 0.084 0.000 1.160 203 R CB 0.538 30.895 30.300 0.095 0.000 1.054 203 R HN 0.493 nan 8.270 nan 0.000 0.507 204 I N 0.861 121.539 120.570 0.180 0.000 2.179 204 I HA -0.324 3.844 4.170 -0.005 0.000 0.242 204 I C 2.358 178.488 176.117 0.021 0.000 1.088 204 I CA 1.942 63.336 61.300 0.156 0.000 1.357 204 I CB -0.569 37.610 38.000 0.299 0.000 1.051 204 I HN 0.841 nan 8.210 nan 0.000 0.409 205 T N -1.352 113.194 114.554 -0.014 0.000 2.607 205 T HA -0.244 4.103 4.350 -0.005 0.000 0.267 205 T C 1.615 176.295 174.700 -0.034 0.000 1.049 205 T CA 1.648 63.699 62.100 -0.081 0.000 1.162 205 T CB -0.682 68.131 68.868 -0.091 0.000 0.863 205 T HN 0.248 nan 8.240 nan 0.000 0.424 206 D N 1.896 122.295 120.400 -0.001 0.000 2.106 206 D HA -0.116 4.521 4.640 -0.005 0.000 0.191 206 D C 2.162 178.460 176.300 -0.004 0.000 0.997 206 D CA 1.233 55.237 54.000 0.006 0.000 0.834 206 D CB -0.504 40.307 40.800 0.018 0.000 0.956 206 D HN 0.379 nan 8.370 nan 0.000 0.448 207 N N 0.446 119.142 118.700 -0.007 0.000 2.381 207 N HA -0.063 4.674 4.740 -0.005 0.000 0.182 207 N C 2.012 177.418 175.510 -0.174 0.000 1.025 207 N CA 0.213 53.237 53.050 -0.042 0.000 0.888 207 N CB -0.060 38.455 38.487 0.046 0.000 0.965 207 N HN 0.298 nan 8.380 nan 0.000 0.438 208 L N 0.162 121.280 121.223 -0.175 0.000 2.102 208 L HA 0.047 4.384 4.340 -0.005 0.000 0.202 208 L C 2.342 179.242 176.870 0.050 0.000 1.076 208 L CA 0.616 55.287 54.840 -0.282 0.000 0.761 208 L CB -0.329 41.566 42.059 -0.274 0.000 0.921 208 L HN 0.059 nan 8.230 nan 0.000 0.444 209 A N 0.286 123.165 122.820 0.099 0.000 1.845 209 A HA -0.232 4.085 4.320 -0.005 0.000 0.215 209 A C 2.463 180.139 177.584 0.154 0.000 1.195 209 A CA 2.060 54.201 52.037 0.174 0.000 0.616 209 A CB -0.968 18.075 19.000 0.072 0.000 0.832 209 A HN 0.496 nan 8.150 nan 0.000 0.443 210 S N -1.379 114.367 115.700 0.078 0.000 2.440 210 S HA 0.184 4.652 4.470 -0.005 0.000 0.238 210 S C 1.677 176.343 174.600 0.111 0.000 1.010 210 S CA 1.580 59.821 58.200 0.068 0.000 0.972 210 S CB -0.802 62.417 63.200 0.032 0.000 0.774 210 S HN 2.136 nan 8.310 nan 0.000 0.501 211 G N 1.386 110.267 108.800 0.135 0.000 2.179 211 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.260 211 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.260 211 G C 0.707 175.635 174.900 0.046 0.000 0.977 211 G CA 0.691 45.958 45.100 0.278 0.000 0.641 211 G HN 0.612 nan 8.290 nan 0.000 0.533 212 K N 0.118 120.487 120.400 -0.051 0.000 2.059 212 K HA -0.051 4.266 4.320 -0.005 0.000 0.212 212 K C 2.471 178.954 176.600 -0.196 0.000 1.050 212 K CA 2.090 58.334 56.287 -0.072 0.000 0.927 212 K CB -0.349 32.126 32.500 -0.042 0.000 0.714 212 K HN 0.578 nan 8.250 nan 0.000 0.447 213 V N 0.850 120.510 119.914 -0.423 0.000 2.828 213 V HA -0.210 3.907 4.120 -0.005 0.000 0.260 213 V C 1.465 177.240 176.094 -0.531 0.000 1.101 213 V CA 1.607 63.468 62.300 -0.732 0.000 1.123 213 V CB -0.471 30.818 31.823 -0.889 0.000 0.704 213 V HN 0.278 nan 8.190 nan 0.000 0.493 214 F N 1.324 121.217 119.950 -0.094 0.000 2.220 214 F HA 0.073 4.597 4.527 -0.005 0.000 0.290 214 F C 2.359 178.143 175.800 -0.028 0.000 1.080 214 F CA 1.195 59.177 58.000 -0.030 0.000 1.318 214 F CB -0.802 38.193 39.000 -0.008 0.000 1.063 214 F HN 0.371 nan 8.300 nan 0.000 0.498 215 E N -0.584 119.706 120.200 0.151 0.000 2.494 215 E HA -0.065 4.283 4.350 -0.005 0.000 0.193 215 E C 0.443 177.065 176.600 0.037 0.000 1.074 215 E CA 0.689 57.142 56.400 0.087 0.000 0.867 215 E CB -0.271 29.474 29.700 0.075 0.000 0.924 215 E HN 0.253 nan 8.360 nan 0.000 0.502 216 D N 0.604 120.998 120.400 -0.009 0.000 2.338 216 D HA 0.114 4.751 4.640 -0.005 0.000 0.224 216 D C 1.522 177.844 176.300 0.038 0.000 0.967 216 D CA 0.583 54.577 54.000 -0.010 0.000 0.896 216 D CB 0.305 41.053 40.800 -0.087 0.000 1.028 216 D HN 0.195 nan 8.370 nan 0.000 0.493 217 L N -0.471 120.747 121.223 -0.008 0.000 2.607 217 L HA 0.320 4.657 4.340 -0.005 0.000 0.228 217 L C 0.923 177.817 176.870 0.040 0.000 1.123 217 L CA 0.113 54.962 54.840 0.015 0.000 0.890 217 L CB 0.121 42.152 42.059 -0.046 0.000 1.103 217 L HN 0.058 nan 8.230 nan 0.000 0.468 218 G N 2.272 111.107 108.800 0.057 0.000 2.314 218 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.292 218 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.292 218 G C 0.128 175.068 174.900 0.066 0.000 1.059 218 G CA 0.826 45.962 45.100 0.060 0.000 0.982 218 G HN 0.512 nan 8.290 nan 0.000 0.505 219 I N -3.348 117.287 120.570 0.108 0.000 3.436 219 I HA 0.937 5.104 4.170 -0.005 0.000 0.296 219 I C 0.446 176.618 176.117 0.091 0.000 1.143 219 I CA -1.385 59.981 61.300 0.111 0.000 1.009 219 I CB 1.914 40.007 38.000 0.155 0.000 1.301 219 I HN 0.387 nan 8.210 nan 0.000 0.503 220 A N 1.651 124.498 122.820 0.045 0.000 2.260 220 A HA 0.647 4.964 4.320 -0.005 0.000 0.308 220 A C -2.416 175.015 177.584 -0.255 0.000 1.254 220 A CA -1.543 50.455 52.037 -0.065 0.000 0.874 220 A CB -0.587 18.393 19.000 -0.033 0.000 1.153 220 A HN 0.555 nan 8.150 nan 0.000 0.527 221 P HA -0.153 nan 4.420 nan 0.000 0.257 221 P C 0.318 177.151 177.300 -0.778 0.000 1.144 221 P CA 0.690 62.995 63.100 -1.326 0.000 0.761 221 P CB 0.091 31.374 31.700 -0.694 0.000 0.734 222 M N 3.900 122.964 119.600 -0.893 0.000 2.882 222 M HA -0.118 4.359 4.480 -0.005 0.000 0.389 222 M C -0.090 176.034 176.300 -0.294 0.000 1.812 222 M CA 0.389 55.437 55.300 -0.420 0.000 1.236 222 M CB -0.738 31.470 32.600 -0.654 0.000 2.103 222 M HN 0.250 nan 8.290 nan 0.000 0.475 223 N N 5.268 123.912 118.700 -0.093 0.000 2.466 223 N HA 0.524 5.261 4.740 -0.005 0.000 0.294 223 N C -2.700 172.831 175.510 0.034 0.000 1.129 223 N CA -2.073 50.984 53.050 0.011 0.000 0.931 223 N CB 0.521 39.014 38.487 0.010 0.000 1.193 223 N HN 0.214 nan 8.380 nan 0.000 0.500 224 P HA -0.078 nan 4.420 nan 0.000 0.236 224 P C -0.407 176.928 177.300 0.059 0.000 1.172 224 P CA 0.810 63.950 63.100 0.067 0.000 0.759 224 P CB 0.077 31.817 31.700 0.066 0.000 0.843 225 E N 0.482 120.712 120.200 0.049 0.000 1.795 225 E HA 0.022 4.369 4.350 -0.005 0.000 0.261 225 E C 0.213 176.849 176.600 0.060 0.000 1.238 225 E CA 0.385 56.812 56.400 0.044 0.000 1.001 225 E CB -1.848 27.870 29.700 0.031 0.000 1.065 225 E HN 0.003 nan 8.360 nan 0.000 0.418 226 T N 1.962 116.555 114.554 0.065 0.000 6.387 226 T HA -0.265 4.082 4.350 -0.005 0.000 0.290 226 T C 0.350 175.131 174.700 0.136 0.000 1.901 226 T CA 1.349 63.498 62.100 0.081 0.000 3.035 226 T CB -1.296 67.604 68.868 0.052 0.000 1.917 226 T HN 0.566 nan 8.240 nan 0.000 1.121 227 D N 0.100 120.587 120.400 0.145 0.000 2.158 227 D HA 0.713 5.350 4.640 -0.005 0.000 0.275 227 D C 0.810 177.257 176.300 0.245 0.000 1.170 227 D CA 0.147 54.270 54.000 0.205 0.000 1.007 227 D CB 0.326 41.226 40.800 0.167 0.000 1.144 227 D HN 0.316 nan 8.370 nan 0.000 0.509 228 R N -2.251 118.397 120.500 0.246 0.000 4.562 228 R HA 0.603 4.940 4.340 -0.005 0.000 0.256 228 R C -2.008 174.412 176.300 0.200 0.000 0.950 228 R CA 0.017 56.251 56.100 0.222 0.000 1.135 228 R CB 0.133 30.584 30.300 0.251 0.000 1.264 228 R HN 0.466 nan 8.270 nan 0.000 0.624 229 A N 2.825 125.751 122.820 0.177 0.000 2.612 229 A HA 0.856 5.173 4.320 -0.005 0.000 0.293 229 A C -1.569 176.137 177.584 0.204 0.000 1.075 229 A CA -0.772 51.352 52.037 0.144 0.000 0.680 229 A CB 1.816 20.827 19.000 0.019 0.000 1.279 229 A HN 0.399 nan 8.150 nan 0.000 0.411 230 M N 1.353 121.097 119.600 0.240 0.000 2.395 230 M HA 0.544 5.021 4.480 -0.005 0.000 0.307 230 M C -1.226 175.277 176.300 0.338 0.000 1.091 230 M CA -0.805 54.707 55.300 0.353 0.000 0.919 230 M CB 2.134 35.063 32.600 0.548 0.000 1.662 230 M HN 0.379 nan 8.290 nan 0.000 0.440 231 V N 1.554 121.642 119.914 0.291 0.000 2.555 231 V HA 0.565 4.682 4.120 -0.005 0.000 0.302 231 V C -0.972 175.324 176.094 0.336 0.000 1.038 231 V CA -0.618 61.843 62.300 0.268 0.000 0.887 231 V CB 1.948 33.788 31.823 0.028 0.000 0.991 231 V HN 1.028 nan 8.190 nan 0.000 0.434 232 C N 4.157 123.712 119.300 0.426 0.000 2.892 232 C HA 0.845 5.302 4.460 -0.005 0.000 0.360 232 C C 0.375 175.456 174.990 0.152 0.000 1.054 232 C CA 0.463 59.614 59.018 0.223 0.000 1.326 232 C CB -0.232 27.545 27.740 0.060 0.000 1.806 232 C HN 1.202 nan 8.230 nan 0.000 0.490 233 G N 3.131 111.985 108.800 0.090 0.000 2.793 233 G HA2 0.707 4.665 3.960 -0.005 0.000 0.248 233 G HA3 0.707 4.665 3.960 -0.005 0.000 0.248 233 G C -0.299 174.425 174.900 -0.295 0.000 1.198 233 G CA 0.359 45.360 45.100 -0.164 0.000 0.865 233 G HN 1.273 nan 8.290 nan 0.000 0.534 234 S N -0.660 114.857 115.700 -0.304 0.000 2.655 234 S HA 0.376 4.843 4.470 -0.005 0.000 0.265 234 S C 1.456 175.948 174.600 -0.180 0.000 1.240 234 S CA 0.091 57.976 58.200 -0.526 0.000 0.986 234 S CB 1.240 64.309 63.200 -0.218 0.000 0.985 234 S HN 1.100 nan 8.310 nan 0.000 0.562 235 L N 1.165 122.280 121.223 -0.179 0.000 2.017 235 L HA 0.067 4.404 4.340 -0.005 0.000 0.208 235 L C 2.576 179.443 176.870 -0.005 0.000 1.073 235 L CA 2.422 57.220 54.840 -0.070 0.000 0.745 235 L CB -1.786 40.240 42.059 -0.056 0.000 0.894 235 L HN 0.911 nan 8.230 nan 0.000 0.432 236 A N -1.061 121.772 122.820 0.022 0.000 1.940 236 A HA -0.269 4.048 4.320 -0.005 0.000 0.219 236 A C 2.280 179.904 177.584 0.067 0.000 1.176 236 A CA 1.901 53.965 52.037 0.045 0.000 0.631 236 A CB -1.175 17.863 19.000 0.063 0.000 0.814 236 A HN 0.574 nan 8.150 nan 0.000 0.446 237 F N 1.331 121.251 119.950 -0.050 0.000 2.146 237 F HA -0.146 4.378 4.527 -0.005 0.000 0.298 237 F C 2.015 177.783 175.800 -0.053 0.000 1.096 237 F CA 1.841 59.816 58.000 -0.042 0.000 1.275 237 F CB -0.217 38.759 39.000 -0.040 0.000 1.008 237 F HN 0.201 nan 8.300 nan 0.000 0.480 238 N N 0.628 119.334 118.700 0.010 0.000 2.058 238 N HA -0.161 4.576 4.740 -0.005 0.000 0.191 238 N C 2.059 177.487 175.510 -0.138 0.000 1.037 238 N CA 2.055 55.055 53.050 -0.084 0.000 0.848 238 N CB -0.932 37.558 38.487 0.006 0.000 1.021 238 N HN 0.250 nan 8.380 nan 0.000 0.422 239 V N 1.449 121.318 119.914 -0.075 0.000 2.295 239 V HA -0.206 3.911 4.120 -0.005 0.000 0.246 239 V C 1.734 177.767 176.094 -0.102 0.000 1.049 239 V CA 1.781 64.047 62.300 -0.058 0.000 1.024 239 V CB -0.739 31.069 31.823 -0.024 0.000 0.648 239 V HN 0.130 nan 8.190 nan 0.000 0.447 240 D N 0.283 120.606 120.400 -0.128 0.000 2.106 240 D HA -0.163 4.474 4.640 -0.005 0.000 0.191 240 D C 2.132 178.295 176.300 -0.229 0.000 0.997 240 D CA 1.621 55.532 54.000 -0.148 0.000 0.834 240 D CB -0.409 40.307 40.800 -0.140 0.000 0.956 240 D HN 0.253 nan 8.370 nan 0.000 0.448 241 V N 0.336 120.012 119.914 -0.397 0.000 2.295 241 V HA -0.278 3.839 4.120 -0.005 0.000 0.246 241 V C 2.431 178.302 176.094 -0.370 0.000 1.049 241 V CA 1.549 63.569 62.300 -0.466 0.000 1.024 241 V CB -0.439 30.952 31.823 -0.721 0.000 0.648 241 V HN 0.266 nan 8.190 nan 0.000 0.447 242 M N -0.771 118.628 119.600 -0.334 0.000 2.082 242 M HA -0.269 4.208 4.480 -0.005 0.000 0.258 242 M C 2.329 178.583 176.300 -0.078 0.000 1.069 242 M CA 1.999 57.141 55.300 -0.263 0.000 1.102 242 M CB -0.474 32.117 32.600 -0.014 0.000 1.336 242 M HN 0.157 nan 8.290 nan 0.000 0.404 243 K N 0.227 120.590 120.400 -0.061 0.000 1.991 243 K HA -0.114 4.204 4.320 -0.005 0.000 0.212 243 K C 1.702 178.293 176.600 -0.015 0.000 1.049 243 K CA 1.380 57.656 56.287 -0.018 0.000 0.932 243 K CB -0.893 31.587 32.500 -0.033 0.000 0.717 243 K HN 0.118 nan 8.250 nan 0.000 0.441 244 V N 1.288 121.172 119.914 -0.049 0.000 2.453 244 V HA -0.259 3.858 4.120 -0.005 0.000 0.252 244 V C 2.147 178.300 176.094 0.099 0.000 1.068 244 V CA 1.593 63.899 62.300 0.010 0.000 1.070 244 V CB -0.483 31.318 31.823 -0.036 0.000 0.664 244 V HN 0.255 nan 8.190 nan 0.000 0.461 245 L N -0.375 120.829 121.223 -0.031 0.000 1.988 245 L HA -0.191 4.147 4.340 -0.005 0.000 0.207 245 L C 2.585 179.567 176.870 0.186 0.000 1.071 245 L CA 1.905 56.742 54.840 -0.004 0.000 0.744 245 L CB -0.697 41.206 42.059 -0.260 0.000 0.893 245 L HN 0.330 nan 8.230 nan 0.000 0.433 246 E N 0.128 120.435 120.200 0.179 0.000 2.160 246 E HA -0.219 4.129 4.350 -0.005 0.000 0.195 246 E C 2.131 178.781 176.600 0.082 0.000 0.991 246 E CA 1.414 57.907 56.400 0.154 0.000 0.810 246 E CB -0.202 29.574 29.700 0.128 0.000 0.742 246 E HN 0.504 nan 8.360 nan 0.000 0.466 247 S N -0.119 115.609 115.700 0.047 0.000 2.462 247 S HA -0.231 4.236 4.470 -0.005 0.000 0.243 247 S C 1.460 175.896 174.600 -0.273 0.000 1.003 247 S CA 1.116 59.252 58.200 -0.106 0.000 0.970 247 S CB -0.289 62.827 63.200 -0.141 0.000 0.762 247 S HN 0.348 nan 8.310 nan 0.000 0.510 248 Y N 0.675 120.958 120.300 -0.028 0.000 2.559 248 Y HA 0.470 5.018 4.550 -0.004 0.000 0.279 248 Y C 1.975 177.863 175.900 -0.020 0.000 1.117 248 Y CA 0.050 58.126 58.100 -0.040 0.000 1.263 248 Y CB 0.387 38.808 38.460 -0.066 0.000 1.230 248 Y HN 0.418 nan 8.280 nan 0.000 0.528 249 G N 0.269 109.160 108.800 0.152 0.000 2.165 249 G HA2 -0.097 3.860 3.960 -0.005 0.000 0.144 249 G HA3 -0.097 3.860 3.960 -0.005 0.000 0.144 249 G C -0.623 174.344 174.900 0.112 0.000 1.049 249 G CA -0.652 44.507 45.100 0.098 0.000 0.741 249 G HN 0.076 nan 8.290 nan 0.000 0.493 250 L N 0.557 121.888 121.223 0.181 0.000 2.343 250 L HA 0.788 5.125 4.340 -0.005 0.000 0.275 250 L C 0.361 177.311 176.870 0.134 0.000 1.056 250 L CA -1.069 53.902 54.840 0.218 0.000 0.804 250 L CB 1.389 43.695 42.059 0.411 0.000 1.203 250 L HN -0.054 nan 8.230 nan 0.000 0.440 251 R N 1.934 122.331 120.500 -0.171 0.000 2.534 251 R HA 0.309 4.647 4.340 -0.005 0.000 0.301 251 R C -0.326 175.421 176.300 -0.922 0.000 0.961 251 R CA -0.706 55.138 56.100 -0.428 0.000 0.871 251 R CB 1.988 32.171 30.300 -0.196 0.000 1.170 251 R HN 0.666 nan 8.270 nan 0.000 0.446 252 E N 0.667 120.167 120.200 -1.167 0.000 2.665 252 E HA 0.230 4.577 4.350 -0.005 0.000 0.269 252 E C -0.262 176.101 176.600 -0.396 0.000 1.432 252 E CA 0.759 56.595 56.400 -0.941 0.000 1.176 252 E CB 0.382 29.870 29.700 -0.355 0.000 0.966 252 E HN 0.750 nan 8.360 nan 0.000 0.581 253 G N -0.843 107.846 108.800 -0.186 0.000 2.760 253 G HA2 0.375 4.333 3.960 -0.005 0.000 0.540 253 G HA3 0.375 4.333 3.960 -0.005 0.000 0.540 253 G C -0.960 173.932 174.900 -0.013 0.000 1.476 253 G CA -0.283 44.768 45.100 -0.081 0.000 0.949 253 G HN 0.633 nan 8.290 nan 0.000 0.633 254 A N 2.184 125.016 122.820 0.019 0.000 3.200 254 A HA 0.861 5.178 4.320 -0.005 0.000 0.208 254 A C 0.971 178.584 177.584 0.048 0.000 1.360 254 A CA -0.232 51.836 52.037 0.051 0.000 0.892 254 A CB 0.289 19.328 19.000 0.064 0.000 1.600 254 A HN 1.487 nan 8.150 nan 0.000 0.501 255 N N 0.912 119.645 118.700 0.056 0.000 1.801 255 N HA -0.120 4.617 4.740 -0.005 0.000 0.315 255 N C -0.468 175.065 175.510 0.037 0.000 1.326 255 N CA 1.571 54.651 53.050 0.049 0.000 0.840 255 N CB -0.583 37.928 38.487 0.040 0.000 1.126 255 N HN 0.712 nan 8.380 nan 0.000 0.499 256 S N 1.717 117.442 115.700 0.041 0.000 3.926 256 S HA -0.166 4.301 4.470 -0.005 0.000 0.478 256 S C -0.866 173.749 174.600 0.025 0.000 0.830 256 S CA 0.749 58.968 58.200 0.032 0.000 1.318 256 S CB -1.280 61.935 63.200 0.025 0.000 0.848 256 S HN 0.826 nan 8.310 nan 0.000 0.628 257 E N -1.322 118.893 120.200 0.026 0.000 3.786 257 E HA 0.152 4.500 4.350 -0.005 0.000 0.367 257 E C -3.308 173.303 176.600 0.018 0.000 1.072 257 E CA -1.504 54.907 56.400 0.017 0.000 0.852 257 E CB -0.015 29.690 29.700 0.009 0.000 1.231 257 E HN 0.171 nan 8.360 nan 0.000 0.510 258 P HA -0.024 nan 4.420 nan 0.000 0.263 258 P C -0.473 176.831 177.300 0.006 0.000 1.162 258 P CA 0.357 63.468 63.100 0.018 0.000 0.758 258 P CB 0.465 32.172 31.700 0.011 0.000 0.773 259 R N 2.031 122.540 120.500 0.014 0.000 2.756 259 R HA 0.219 4.556 4.340 -0.005 0.000 0.273 259 R C 1.053 177.351 176.300 -0.003 0.000 1.030 259 R CA -0.613 55.472 56.100 -0.024 0.000 0.887 259 R CB 0.503 30.776 30.300 -0.046 0.000 1.274 259 R HN 0.356 nan 8.270 nan 0.000 0.461 260 E N 0.425 120.582 120.200 -0.072 0.000 2.201 260 E HA 0.149 4.496 4.350 -0.005 0.000 0.193 260 E C 0.327 177.005 176.600 0.130 0.000 0.957 260 E CA 0.990 57.394 56.400 0.006 0.000 0.858 260 E CB 0.296 29.975 29.700 -0.036 0.000 0.816 260 E HN 0.372 nan 8.360 nan 0.000 0.475 261 F N -0.679 119.308 119.950 0.062 0.000 2.773 261 F HA 0.544 5.068 4.527 -0.005 0.000 0.314 261 F C -1.103 174.741 175.800 0.075 0.000 1.160 261 F CA -1.930 56.111 58.000 0.068 0.000 0.920 261 F CB 0.795 39.819 39.000 0.040 0.000 1.323 261 F HN -0.249 nan 8.300 nan 0.000 0.457 262 V N 0.039 120.269 119.914 0.528 0.000 3.102 262 V HA 0.993 5.111 4.120 -0.005 0.000 0.312 262 V C -0.807 175.513 176.094 0.377 0.000 1.135 262 V CA -0.582 61.942 62.300 0.372 0.000 1.022 262 V CB 0.960 32.924 31.823 0.235 0.000 1.056 262 V HN 1.766 nan 8.190 nan 0.000 0.436 263 V N -1.121 118.957 119.914 0.273 0.000 3.181 263 V HA 0.958 5.075 4.120 -0.005 0.000 0.308 263 V C -0.874 175.300 176.094 0.134 0.000 1.214 263 V CA -0.520 61.897 62.300 0.196 0.000 1.053 263 V CB 1.853 33.775 31.823 0.165 0.000 1.069 263 V HN 1.350 nan 8.190 nan 0.000 0.441 264 E N 0.155 120.405 120.200 0.084 0.000 2.388 264 E HA 0.365 4.712 4.350 -0.005 0.000 0.282 264 E C -1.598 174.970 176.600 -0.054 0.000 1.026 264 E CA -0.874 55.536 56.400 0.017 0.000 0.820 264 E CB 2.060 31.765 29.700 0.009 0.000 1.226 264 E HN 0.770 nan 8.360 nan 0.000 0.432 265 K N 1.799 122.126 120.400 -0.121 0.000 2.339 265 K HA 0.268 4.586 4.320 -0.005 0.000 0.286 265 K C 0.374 176.813 176.600 -0.268 0.000 1.050 265 K CA 0.380 56.543 56.287 -0.206 0.000 0.956 265 K CB 1.467 33.845 32.500 -0.204 0.000 0.990 265 K HN 0.583 nan 8.250 nan 0.000 0.475 266 A N 3.909 126.535 122.820 -0.323 0.000 2.119 266 A HA 0.048 4.365 4.320 -0.005 0.000 0.217 266 A C 0.276 177.793 177.584 -0.112 0.000 1.153 266 A CA 0.888 52.790 52.037 -0.226 0.000 0.692 266 A CB -0.488 18.422 19.000 -0.150 0.000 0.799 266 A HN 0.722 nan 8.150 nan 0.000 0.458 267 F N -5.519 114.328 119.950 -0.171 0.000 2.878 267 F HA 0.534 5.058 4.527 -0.005 0.000 0.322 267 F C -1.424 174.304 175.800 -0.120 0.000 1.154 267 F CA -1.708 56.185 58.000 -0.177 0.000 0.896 267 F CB 0.620 39.520 39.000 -0.167 0.000 1.313 267 F HN -0.218 nan 8.300 nan 0.000 0.451 268 V N 1.994 122.015 119.914 0.178 0.000 2.435 268 V HA 0.923 5.041 4.120 -0.005 0.000 0.290 268 V C 0.467 176.695 176.094 0.223 0.000 1.030 268 V CA 0.322 62.681 62.300 0.098 0.000 0.881 268 V CB 0.367 32.207 31.823 0.027 0.000 0.983 268 V HN 1.754 nan 8.190 nan 0.000 0.445 269 G N 4.226 113.133 108.800 0.178 0.000 2.331 269 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.479 269 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.479 269 G C -0.033 175.018 174.900 0.252 0.000 1.262 269 G CA -0.031 45.174 45.100 0.176 0.000 1.029 269 G HN 0.570 nan 8.290 nan 0.000 0.487 270 E N 0.063 120.376 120.200 0.189 0.000 2.400 270 E HA 0.394 4.741 4.350 -0.005 0.000 0.195 270 E C 1.158 177.905 176.600 0.245 0.000 1.012 270 E CA 0.641 57.156 56.400 0.192 0.000 0.875 270 E CB 0.431 30.185 29.700 0.091 0.000 0.859 270 E HN 1.963 nan 8.360 nan 0.000 0.498 271 G N 1.729 110.587 108.800 0.096 0.000 2.705 271 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.686 271 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.686 271 G C -0.440 174.346 174.900 -0.190 0.000 1.285 271 G CA -0.285 44.645 45.100 -0.284 0.000 0.800 271 G HN 0.154 nan 8.290 nan 0.000 0.611 272 I N 0.000 120.404 120.570 -0.277 0.000 2.984 272 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 272 I CA 0.000 61.205 61.300 -0.159 0.000 1.566 272 I CB 0.000 37.911 38.000 -0.149 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494