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 2arj_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGERVT LNcKASQNVR NNIAWYQQKP GQSPKLLIYY DATA SEQUENCE ASYRYTGVPD RFTGDGFGTD FTLAINSVQA DDAAFYYcQR IYNSPYTFGA DATA SEQUENCE GTKLELIRAD AAPTVSIFPP SMEQLTSGGA SVVcFVNNFY PRDISVKWKI DATA SEQUENCE DGSEQRDGVL DSVTDQDSKD STYSMSSTLS LTKVEYERHN LYTcEVVHKT DATA SEQUENCE SSSPVVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 0.807 121.378 120.570 0.000 0.000 6.364 2 I HA -0.173 3.997 4.170 -0.000 0.000 0.126 2 I C -1.242 174.882 176.117 0.010 0.000 1.442 2 I CA -0.139 61.166 61.300 0.007 0.000 2.500 2 I CB -1.307 36.694 38.000 0.002 0.000 2.730 2 I HN -0.087 nan 8.210 nan 0.000 0.290 3 V N 7.362 127.291 119.914 0.024 0.000 2.567 3 V HA 0.618 4.738 4.120 -0.000 0.000 0.289 3 V C 0.753 176.874 176.094 0.045 0.000 1.049 3 V CA -0.613 61.707 62.300 0.034 0.000 0.969 3 V CB 1.510 33.356 31.823 0.038 0.000 0.995 3 V HN 0.685 nan 8.190 nan 0.000 0.471 4 M N 3.357 122.988 119.600 0.052 0.000 2.114 4 M HA 0.402 4.882 4.480 -0.000 0.000 0.332 4 M C -0.309 176.043 176.300 0.087 0.000 1.014 4 M CA -0.155 55.182 55.300 0.062 0.000 0.956 4 M CB 1.103 33.725 32.600 0.037 0.000 1.551 4 M HN 0.645 nan 8.290 nan 0.000 0.427 5 T N 3.850 118.463 114.554 0.099 0.000 2.772 5 T HA 0.483 4.833 4.350 -0.000 0.000 0.288 5 T C -0.079 174.702 174.700 0.135 0.000 0.994 5 T CA -0.535 61.630 62.100 0.108 0.000 0.951 5 T CB 1.308 70.232 68.868 0.093 0.000 0.933 5 T HN 0.484 nan 8.240 nan 0.000 0.447 6 Q N 2.055 121.944 119.800 0.150 0.000 2.293 6 Q HA 0.641 4.981 4.340 -0.000 0.000 0.261 6 Q C -0.444 175.649 176.000 0.156 0.000 0.960 6 Q CA -0.776 55.138 55.803 0.184 0.000 0.882 6 Q CB 1.761 30.630 28.738 0.219 0.000 1.275 6 Q HN 0.786 nan 8.270 nan 0.000 0.445 7 S N 1.614 117.406 115.700 0.153 0.000 2.570 7 S HA 0.751 5.221 4.470 -0.000 0.000 0.286 7 S C -2.696 171.965 174.600 0.102 0.000 1.099 7 S CA -1.494 56.773 58.200 0.112 0.000 0.913 7 S CB 2.132 65.385 63.200 0.088 0.000 1.085 7 S HN 0.322 nan 8.310 nan 0.000 0.480 8 P HA 0.308 nan 4.420 nan 0.000 0.282 8 P C 0.831 178.176 177.300 0.074 0.000 1.287 8 P CA -0.508 62.629 63.100 0.062 0.000 0.792 8 P CB 0.967 32.689 31.700 0.038 0.000 1.163 9 S N -0.441 115.301 115.700 0.070 0.000 2.368 9 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 9 S C 0.889 175.526 174.600 0.063 0.000 1.030 9 S CA 1.548 59.797 58.200 0.081 0.000 0.999 9 S CB -0.564 62.682 63.200 0.077 0.000 0.844 9 S HN 0.787 nan 8.310 nan 0.000 0.459 10 S N -1.144 114.578 115.700 0.035 0.000 2.570 10 S HA 0.693 5.163 4.470 -0.000 0.000 0.270 10 S C -1.366 173.234 174.600 -0.001 0.000 1.149 10 S CA -1.032 57.169 58.200 0.002 0.000 0.837 10 S CB 1.414 64.611 63.200 -0.006 0.000 1.124 10 S HN 0.251 nan 8.310 nan 0.000 0.465 11 L N 1.085 122.297 121.223 -0.018 0.000 2.401 11 L HA 0.858 5.198 4.340 -0.000 0.000 0.266 11 L C -0.438 176.429 176.870 -0.004 0.000 0.991 11 L CA -0.880 53.951 54.840 -0.015 0.000 0.818 11 L CB 2.219 44.256 42.059 -0.037 0.000 1.321 11 L HN 1.056 nan 8.230 nan 0.000 0.413 12 A N 3.054 125.880 122.820 0.010 0.000 2.303 12 A HA 0.821 5.141 4.320 -0.000 0.000 0.320 12 A C -1.063 176.527 177.584 0.011 0.000 1.192 12 A CA -0.445 51.610 52.037 0.030 0.000 0.821 12 A CB 1.694 20.729 19.000 0.058 0.000 1.188 12 A HN 0.454 nan 8.150 nan 0.000 0.492 13 V N 1.547 121.462 119.914 0.002 0.000 3.165 13 V HA 0.786 4.906 4.120 -0.000 0.000 0.309 13 V C -0.381 175.696 176.094 -0.028 0.000 1.267 13 V CA -0.355 61.931 62.300 -0.023 0.000 1.067 13 V CB 2.732 34.525 31.823 -0.050 0.000 1.082 13 V HN 0.956 nan 8.190 nan 0.000 0.451 14 S N 1.215 116.889 115.700 -0.043 0.000 2.536 14 S HA 0.751 5.221 4.470 -0.000 0.000 0.298 14 S C -0.256 174.307 174.600 -0.063 0.000 1.083 14 S CA 0.056 58.225 58.200 -0.052 0.000 0.995 14 S CB 1.608 64.782 63.200 -0.043 0.000 1.058 14 S HN 1.369 nan 8.310 nan 0.000 0.488 15 A N 1.318 124.096 122.820 -0.069 0.000 2.550 15 A HA 0.432 4.752 4.320 -0.000 0.000 0.263 15 A C 1.446 178.992 177.584 -0.063 0.000 1.065 15 A CA 0.853 52.850 52.037 -0.067 0.000 0.786 15 A CB -1.369 17.591 19.000 -0.067 0.000 0.985 15 A HN 1.829 nan 8.150 nan 0.000 0.518 16 G N 1.872 110.629 108.800 -0.071 0.000 2.192 16 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.193 16 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.193 16 G C -0.057 174.798 174.900 -0.074 0.000 0.999 16 G CA 0.128 45.186 45.100 -0.069 0.000 0.659 16 G HN 0.781 nan 8.290 nan 0.000 0.503 17 E N 0.341 120.494 120.200 -0.079 0.000 2.319 17 E HA 0.432 4.782 4.350 -0.000 0.000 0.268 17 E C 0.407 176.944 176.600 -0.104 0.000 1.050 17 E CA -0.773 55.579 56.400 -0.079 0.000 0.878 17 E CB 1.434 31.092 29.700 -0.070 0.000 1.066 17 E HN 0.323 nan 8.360 nan 0.000 0.406 18 R N 1.130 121.570 120.500 -0.099 0.000 2.490 18 R HA 0.245 4.585 4.340 -0.000 0.000 0.280 18 R C -0.716 175.509 176.300 -0.125 0.000 1.077 18 R CA -0.276 55.752 56.100 -0.120 0.000 1.065 18 R CB 0.500 30.740 30.300 -0.101 0.000 1.003 18 R HN 0.305 nan 8.270 nan 0.000 0.470 19 V N 0.465 120.282 119.914 -0.161 0.000 2.876 19 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 19 V C -0.501 175.484 176.094 -0.183 0.000 1.085 19 V CA -0.918 61.284 62.300 -0.163 0.000 0.945 19 V CB 2.080 33.787 31.823 -0.193 0.000 1.017 19 V HN 0.743 nan 8.190 nan 0.000 0.428 20 T N 4.036 118.498 114.554 -0.153 0.000 2.879 20 T HA 0.731 5.081 4.350 -0.000 0.000 0.290 20 T C -1.132 173.489 174.700 -0.131 0.000 0.993 20 T CA -0.257 61.753 62.100 -0.149 0.000 0.975 20 T CB 1.235 70.046 68.868 -0.095 0.000 0.981 20 T HN 0.468 nan 8.240 nan 0.000 0.439 21 L N 4.439 125.558 121.223 -0.173 0.000 2.329 21 L HA 0.570 4.910 4.340 -0.000 0.000 0.279 21 L C 0.244 177.140 176.870 0.043 0.000 1.014 21 L CA -0.673 54.121 54.840 -0.077 0.000 0.814 21 L CB 1.465 43.445 42.059 -0.131 0.000 1.257 21 L HN 0.503 nan 8.230 nan 0.000 0.424 22 N N 0.954 119.750 118.700 0.160 0.000 2.466 22 N HA 0.534 5.274 4.740 -0.000 0.000 0.294 22 N C -1.098 174.641 175.510 0.383 0.000 1.129 22 N CA -0.329 52.865 53.050 0.240 0.000 0.931 22 N CB 2.134 40.706 38.487 0.142 0.000 1.193 22 N HN 0.577 nan 8.380 nan 0.000 0.500 23 c N 1.384 120.236 118.600 0.420 0.000 2.516 23 c HA 0.483 5.053 4.570 -0.000 0.000 0.338 23 c C -1.043 173.239 174.090 0.320 0.000 1.132 23 c CA -0.736 55.810 56.329 0.363 0.000 1.310 23 c CB -0.279 42.419 42.510 0.313 0.000 1.898 23 c HN 0.651 nan 8.230 nan 0.000 0.452 24 K N 3.888 124.416 120.400 0.214 0.000 2.376 24 K HA 0.748 5.068 4.320 -0.000 0.000 0.257 24 K C -0.539 176.154 176.600 0.156 0.000 0.939 24 K CA -0.056 56.329 56.287 0.164 0.000 0.809 24 K CB 1.897 34.456 32.500 0.099 0.000 1.121 24 K HN 0.813 nan 8.250 nan 0.000 0.425 25 A N 1.525 124.454 122.820 0.183 0.000 2.276 25 A HA 0.246 4.566 4.320 -0.000 0.000 0.316 25 A C 1.003 178.642 177.584 0.092 0.000 1.229 25 A CA -0.491 51.632 52.037 0.142 0.000 0.851 25 A CB 0.716 19.835 19.000 0.198 0.000 1.165 25 A HN 0.853 nan 8.150 nan 0.000 0.513 26 S N 1.923 117.662 115.700 0.065 0.000 2.465 26 S HA -0.102 4.368 4.470 -0.000 0.000 0.241 26 S C 0.665 175.291 174.600 0.043 0.000 1.000 26 S CA 1.137 59.365 58.200 0.047 0.000 0.964 26 S CB -0.225 62.997 63.200 0.037 0.000 0.763 26 S HN 0.743 nan 8.310 nan 0.000 0.512 27 Q N 0.782 120.613 119.800 0.052 0.000 2.433 27 Q HA 0.356 4.696 4.340 -0.000 0.000 0.279 27 Q C -1.076 174.961 176.000 0.063 0.000 1.105 27 Q CA -0.835 54.996 55.803 0.046 0.000 0.815 27 Q CB 1.131 29.890 28.738 0.036 0.000 1.403 27 Q HN 0.260 nan 8.270 nan 0.000 0.435 28 N N 1.026 119.758 118.700 0.054 0.000 2.468 28 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 28 N C -0.164 175.379 175.510 0.055 0.000 1.199 28 N CA 0.338 53.423 53.050 0.058 0.000 0.928 28 N CB 0.704 39.223 38.487 0.053 0.000 1.059 28 N HN 0.422 nan 8.380 nan 0.000 0.467 29 V N 1.521 121.474 119.914 0.064 0.000 2.967 29 V HA 0.319 4.439 4.120 -0.000 0.000 0.364 29 V C 0.846 176.884 176.094 -0.092 0.000 1.373 29 V CA -0.645 61.668 62.300 0.022 0.000 1.193 29 V CB -0.693 31.152 31.823 0.036 0.000 1.236 29 V HN 0.786 nan 8.190 nan 0.000 0.582 30 R N 2.127 122.465 120.500 -0.270 0.000 3.853 30 R HA -0.332 4.008 4.340 -0.000 0.000 0.440 30 R C 0.865 176.679 176.300 -0.811 0.000 0.241 30 R CA 2.305 57.818 56.100 -0.978 0.000 1.395 30 R CB -1.319 28.626 30.300 -0.592 0.000 0.984 30 R HN 0.865 nan 8.270 nan 0.000 0.570 31 N N 1.137 119.487 118.700 -0.584 0.000 2.321 31 N HA 0.116 4.856 4.740 -0.000 0.000 0.242 31 N C -0.432 175.048 175.510 -0.050 0.000 1.141 31 N CA -0.396 52.571 53.050 -0.138 0.000 0.864 31 N CB 0.239 38.795 38.487 0.115 0.000 1.100 31 N HN 0.232 nan 8.380 nan 0.000 0.510 32 N N 1.233 119.872 118.700 -0.100 0.000 3.243 32 N HA 0.145 4.885 4.740 -0.000 0.000 0.310 32 N C -1.082 174.351 175.510 -0.129 0.000 1.313 32 N CA 0.221 53.272 53.050 0.002 0.000 1.204 32 N CB 0.166 38.697 38.487 0.072 0.000 1.483 32 N HN 0.377 nan 8.380 nan 0.000 0.553 33 I N 0.173 120.609 120.570 -0.224 0.000 2.689 33 I HA 0.515 4.685 4.170 -0.000 0.000 0.299 33 I C -0.440 175.505 176.117 -0.286 0.000 1.059 33 I CA -0.942 60.113 61.300 -0.409 0.000 1.055 33 I CB 2.068 39.557 38.000 -0.852 0.000 1.243 33 I HN 0.062 nan 8.210 nan 0.000 0.425 34 A N 4.565 127.168 122.820 -0.361 0.000 2.386 34 A HA 0.783 5.103 4.320 -0.000 0.000 0.311 34 A C -2.012 175.277 177.584 -0.492 0.000 1.068 34 A CA -0.437 51.385 52.037 -0.358 0.000 0.743 34 A CB 0.682 19.479 19.000 -0.339 0.000 1.258 34 A HN 0.618 nan 8.150 nan 0.000 0.429 35 W N 0.847 121.967 121.300 -0.301 0.000 2.573 35 W HA 0.667 5.327 4.660 -0.000 0.000 0.326 35 W C -1.030 175.296 176.519 -0.321 0.000 1.049 35 W CA 0.149 57.419 57.345 -0.126 0.000 1.220 35 W CB 1.350 30.825 29.460 0.026 0.000 1.373 35 W HN 0.611 nan 8.180 nan 0.000 0.507 36 Y N 0.734 121.294 120.300 0.434 0.000 2.524 36 Y HA 0.409 4.959 4.550 -0.000 0.000 0.344 36 Y C -0.052 176.009 175.900 0.268 0.000 1.012 36 Y CA -1.606 56.670 58.100 0.293 0.000 1.068 36 Y CB 1.674 40.276 38.460 0.236 0.000 1.249 36 Y HN 0.294 nan 8.280 nan 0.000 0.468 37 Q N 2.240 122.172 119.800 0.220 0.000 2.312 37 Q HA 0.408 4.748 4.340 -0.000 0.000 0.263 37 Q C -1.535 174.459 176.000 -0.010 0.000 0.995 37 Q CA -0.791 54.941 55.803 -0.119 0.000 0.853 37 Q CB 1.917 30.533 28.738 -0.204 0.000 1.300 37 Q HN 0.836 nan 8.270 nan 0.000 0.448 38 Q N 3.135 122.917 119.800 -0.029 0.000 2.285 38 Q HA 0.320 4.660 4.340 -0.000 0.000 0.269 38 Q C -1.413 174.631 176.000 0.075 0.000 1.030 38 Q CA -0.844 54.998 55.803 0.066 0.000 0.788 38 Q CB 1.453 30.291 28.738 0.166 0.000 1.266 38 Q HN 0.449 nan 8.270 nan 0.000 0.438 39 K N 4.351 124.780 120.400 0.049 0.000 2.172 39 K HA 0.421 4.741 4.320 -0.000 0.000 0.276 39 K C -2.464 174.177 176.600 0.068 0.000 1.013 39 K CA -2.056 54.276 56.287 0.075 0.000 0.913 39 K CB 0.889 33.413 32.500 0.040 0.000 1.055 39 K HN 0.490 nan 8.250 nan 0.000 0.461 40 P HA -0.123 nan 4.420 nan 0.000 0.264 40 P C 0.731 178.040 177.300 0.015 0.000 1.179 40 P CA 0.854 63.980 63.100 0.043 0.000 0.763 40 P CB 0.240 31.988 31.700 0.080 0.000 0.806 41 G N 1.133 109.926 108.800 -0.013 0.000 2.155 41 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 41 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 41 G C -0.010 174.878 174.900 -0.021 0.000 0.983 41 G CA 0.087 45.176 45.100 -0.017 0.000 0.676 41 G HN 0.641 nan 8.290 nan 0.000 0.528 42 Q N -0.494 119.292 119.800 -0.024 0.000 2.451 42 Q HA 0.619 4.959 4.340 -0.000 0.000 0.281 42 Q C -0.243 175.730 176.000 -0.045 0.000 1.099 42 Q CA -0.650 55.138 55.803 -0.026 0.000 0.806 42 Q CB 1.825 30.558 28.738 -0.009 0.000 1.419 42 Q HN 0.200 nan 8.270 nan 0.000 0.427 43 S N 2.166 117.837 115.700 -0.048 0.000 2.579 43 S HA 0.236 4.706 4.470 -0.000 0.000 0.275 43 S C -2.254 172.313 174.600 -0.054 0.000 1.345 43 S CA -0.820 57.339 58.200 -0.069 0.000 1.031 43 S CB 0.136 63.301 63.200 -0.059 0.000 0.892 43 S HN 0.321 nan 8.310 nan 0.000 0.529 44 P HA 0.241 nan 4.420 nan 0.000 0.269 44 P C -0.806 176.518 177.300 0.040 0.000 1.215 44 P CA -0.184 62.899 63.100 -0.027 0.000 0.780 44 P CB 0.418 32.026 31.700 -0.153 0.000 0.898 45 K N 1.502 121.970 120.400 0.114 0.000 2.463 45 K HA 0.363 4.683 4.320 -0.000 0.000 0.255 45 K C -0.817 175.870 176.600 0.146 0.000 0.942 45 K CA -0.989 55.353 56.287 0.091 0.000 0.814 45 K CB 1.213 33.729 32.500 0.028 0.000 1.122 45 K HN 0.300 nan 8.250 nan 0.000 0.425 46 L N 4.905 126.175 121.223 0.079 0.000 2.462 46 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 46 L C 0.058 176.856 176.870 -0.120 0.000 1.166 46 L CA 0.631 55.393 54.840 -0.130 0.000 0.880 46 L CB 0.250 42.088 42.059 -0.367 0.000 1.142 46 L HN 0.775 nan 8.230 nan 0.000 0.473 47 L N 5.201 126.363 121.223 -0.100 0.000 2.347 47 L HA 0.340 4.679 4.340 -0.000 0.000 0.196 47 L C 0.274 177.190 176.870 0.075 0.000 1.072 47 L CA 0.229 55.042 54.840 -0.045 0.000 0.817 47 L CB 0.025 42.032 42.059 -0.087 0.000 1.029 47 L HN 0.482 nan 8.230 nan 0.000 0.478 48 I N -0.245 120.372 120.570 0.078 0.000 2.534 48 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 48 I C -1.470 174.713 176.117 0.110 0.000 1.077 48 I CA -0.818 60.565 61.300 0.139 0.000 1.051 48 I CB 2.280 40.386 38.000 0.176 0.000 1.234 48 I HN -0.007 nan 8.210 nan 0.000 0.425 49 Y N 3.898 124.206 120.300 0.014 0.000 2.485 49 Y HA 0.583 5.133 4.550 -0.000 0.000 0.345 49 Y C -0.594 175.318 175.900 0.020 0.000 0.998 49 Y CA -1.562 56.444 58.100 -0.156 0.000 1.059 49 Y CB 0.618 38.881 38.460 -0.327 0.000 1.234 49 Y HN 0.514 nan 8.280 nan 0.000 0.461 50 Y N 2.090 122.511 120.300 0.203 0.000 3.108 50 Y HA -0.181 4.369 4.550 -0.000 0.000 0.208 50 Y C 1.281 177.239 175.900 0.096 0.000 1.245 50 Y CA 1.208 59.399 58.100 0.151 0.000 1.171 50 Y CB -1.952 36.666 38.460 0.264 0.000 1.331 50 Y HN 1.442 nan 8.280 nan 0.000 0.534 51 A N -1.792 121.107 122.820 0.131 0.000 2.624 51 A HA -0.362 3.958 4.320 -0.000 0.000 0.235 51 A C 1.752 179.405 177.584 0.114 0.000 0.588 51 A CA 2.750 54.873 52.037 0.143 0.000 1.172 51 A CB -2.111 17.013 19.000 0.207 0.000 1.370 51 A HN 1.695 nan 8.150 nan 0.000 0.695 52 S N -2.501 113.154 115.700 -0.076 0.000 2.787 52 S HA 0.544 5.014 4.470 -0.000 0.000 0.255 52 S C 0.050 174.371 174.600 -0.464 0.000 1.051 52 S CA 0.321 58.358 58.200 -0.270 0.000 1.124 52 S CB 0.076 63.071 63.200 -0.342 0.000 1.104 52 S HN 0.853 nan 8.310 nan 0.000 0.623 53 Y N 2.989 123.141 120.300 -0.247 0.000 2.320 53 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 53 Y C 0.441 176.099 175.900 -0.403 0.000 1.055 53 Y CA -1.102 56.723 58.100 -0.457 0.000 1.143 53 Y CB 0.837 38.752 38.460 -0.909 0.000 1.193 53 Y HN 0.202 nan 8.280 nan 0.000 0.477 54 R N 3.393 123.898 120.500 0.009 0.000 2.254 54 R HA 0.261 4.601 4.340 -0.000 0.000 0.318 54 R C -1.290 175.185 176.300 0.293 0.000 1.031 54 R CA -0.505 55.674 56.100 0.131 0.000 0.905 54 R CB 0.406 30.772 30.300 0.111 0.000 1.050 54 R HN 0.795 nan 8.270 nan 0.000 0.456 55 Y N 3.488 123.930 120.300 0.236 0.000 2.397 55 Y HA 0.061 4.611 4.550 -0.000 0.000 0.335 55 Y C 0.257 176.239 175.900 0.136 0.000 1.213 55 Y CA 0.074 58.331 58.100 0.262 0.000 1.391 55 Y CB 0.870 39.418 38.460 0.147 0.000 1.293 55 Y HN 0.826 nan 8.280 nan 0.000 0.557 56 T N 1.917 116.126 114.554 -0.575 0.000 2.933 56 T HA 0.317 4.667 4.350 -0.000 0.000 0.306 56 T C 1.118 175.669 174.700 -0.249 0.000 1.045 56 T CA 0.347 62.215 62.100 -0.388 0.000 1.143 56 T CB 0.475 69.086 68.868 -0.429 0.000 1.003 56 T HN 1.366 nan 8.240 nan 0.000 0.540 57 G N 1.656 110.410 108.800 -0.076 0.000 2.299 57 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 57 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 57 G C 0.185 175.115 174.900 0.051 0.000 1.027 57 G CA -0.173 44.928 45.100 0.001 0.000 0.619 57 G HN 1.064 nan 8.290 nan 0.000 0.513 58 V N 3.855 123.814 119.914 0.075 0.000 2.585 58 V HA 0.363 4.483 4.120 -0.000 0.000 0.296 58 V C -1.004 175.168 176.094 0.130 0.000 1.035 58 V CA -0.597 61.747 62.300 0.074 0.000 1.084 58 V CB 0.995 32.857 31.823 0.066 0.000 0.953 58 V HN 0.260 nan 8.190 nan 0.000 0.483 59 P HA 0.112 nan 4.420 nan 0.000 0.271 59 P C 0.488 177.937 177.300 0.247 0.000 1.233 59 P CA -0.273 62.968 63.100 0.235 0.000 0.789 59 P CB 0.550 32.431 31.700 0.302 0.000 0.951 60 D N 0.732 121.210 120.400 0.131 0.000 2.133 60 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 60 D C 1.811 178.138 176.300 0.044 0.000 0.997 60 D CA 1.326 55.371 54.000 0.075 0.000 0.840 60 D CB -0.211 40.607 40.800 0.030 0.000 0.947 60 D HN 0.483 nan 8.370 nan 0.000 0.452 61 R N -0.197 120.292 120.500 -0.018 0.000 2.280 61 R HA -0.025 4.315 4.340 -0.000 0.000 0.207 61 R C 0.165 176.285 176.300 -0.300 0.000 1.043 61 R CA 0.169 56.156 56.100 -0.189 0.000 1.006 61 R CB -0.547 29.574 30.300 -0.297 0.000 0.885 61 R HN 0.063 nan 8.270 nan 0.000 0.467 62 F N 2.173 122.101 119.950 -0.037 0.000 2.424 62 F HA 0.242 4.769 4.527 -0.000 0.000 0.356 62 F C 0.789 176.547 175.800 -0.071 0.000 1.110 62 F CA 0.078 58.042 58.000 -0.059 0.000 1.161 62 F CB 1.566 40.562 39.000 -0.007 0.000 1.115 62 F HN -0.056 nan 8.300 nan 0.000 0.507 63 T N 1.373 115.938 114.554 0.019 0.000 2.900 63 T HA 0.846 5.196 4.350 -0.000 0.000 0.303 63 T C -0.638 174.006 174.700 -0.093 0.000 1.142 63 T CA -0.712 61.368 62.100 -0.032 0.000 1.007 63 T CB 1.828 70.661 68.868 -0.059 0.000 1.156 63 T HN 0.821 nan 8.240 nan 0.000 0.490 64 G N 1.632 110.390 108.800 -0.070 0.000 2.662 64 G HA2 0.661 4.621 3.960 -0.000 0.000 0.302 64 G HA3 0.661 4.621 3.960 -0.000 0.000 0.302 64 G C -1.968 172.942 174.900 0.016 0.000 1.389 64 G CA -0.829 44.244 45.100 -0.045 0.000 0.998 64 G HN 0.823 nan 8.290 nan 0.000 0.502 65 D N -0.556 119.900 120.400 0.093 0.000 2.645 65 D HA 0.759 5.399 4.640 -0.000 0.000 0.228 65 D C 0.168 176.613 176.300 0.242 0.000 1.148 65 D CA 0.150 54.214 54.000 0.107 0.000 0.860 65 D CB 2.318 43.144 40.800 0.043 0.000 1.548 65 D HN 1.035 nan 8.370 nan 0.000 0.460 66 G N -0.132 108.806 108.800 0.230 0.000 2.465 66 G HA2 0.329 4.289 3.960 -0.000 0.000 0.681 66 G HA3 0.329 4.289 3.960 -0.000 0.000 0.681 66 G C -1.840 173.324 174.900 0.440 0.000 1.340 66 G CA -1.117 44.133 45.100 0.251 0.000 0.884 66 G HN 0.504 nan 8.290 nan 0.000 0.650 67 F N 1.060 121.027 119.950 0.029 0.000 2.672 67 F HA 0.659 5.186 4.527 -0.000 0.000 0.311 67 F C 0.963 176.743 175.800 -0.033 0.000 1.113 67 F CA 1.444 59.539 58.000 0.160 0.000 0.996 67 F CB 1.595 40.654 39.000 0.098 0.000 1.286 67 F HN 2.329 nan 8.300 nan 0.000 0.441 68 G N 3.083 111.832 108.800 -0.086 0.000 4.315 68 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.280 68 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.280 68 G C 0.736 175.611 174.900 -0.041 0.000 1.649 68 G CA 0.979 46.077 45.100 -0.003 0.000 1.108 68 G HN 1.577 nan 8.290 nan 0.000 0.667 69 T N -2.454 111.932 114.554 -0.279 0.000 3.010 69 T HA 0.417 4.767 4.350 -0.000 0.000 0.252 69 T C 0.046 174.430 174.700 -0.526 0.000 0.963 69 T CA 1.191 63.153 62.100 -0.231 0.000 0.952 69 T CB 0.720 69.547 68.868 -0.067 0.000 1.182 69 T HN 0.452 nan 8.240 nan 0.000 0.495 70 D N 1.065 121.042 120.400 -0.705 0.000 2.217 70 D HA 0.670 5.310 4.640 -0.000 0.000 0.243 70 D C -1.168 174.683 176.300 -0.749 0.000 1.054 70 D CA -0.291 53.412 54.000 -0.495 0.000 0.838 70 D CB 1.109 41.793 40.800 -0.194 0.000 1.162 70 D HN 0.317 nan 8.370 nan 0.000 0.472 71 F N -0.088 119.963 119.950 0.170 0.000 2.599 71 F HA 0.601 5.128 4.527 -0.000 0.000 0.311 71 F C 0.093 176.086 175.800 0.322 0.000 1.076 71 F CA -0.860 57.292 58.000 0.253 0.000 0.937 71 F CB 2.331 41.510 39.000 0.299 0.000 1.282 71 F HN -0.048 nan 8.300 nan 0.000 0.460 72 T N 2.625 117.444 114.554 0.443 0.000 2.949 72 T HA 0.427 4.777 4.350 -0.000 0.000 0.300 72 T C -1.328 173.252 174.700 -0.200 0.000 0.988 72 T CA -0.429 61.748 62.100 0.130 0.000 0.993 72 T CB 1.523 70.412 68.868 0.035 0.000 0.984 72 T HN 0.435 nan 8.240 nan 0.000 0.442 73 L N 3.449 124.218 121.223 -0.758 0.000 2.305 73 L HA 0.798 5.138 4.340 -0.000 0.000 0.281 73 L C -0.138 176.438 176.870 -0.489 0.000 1.085 73 L CA -0.052 54.214 54.840 -0.957 0.000 0.813 73 L CB 0.329 41.413 42.059 -1.626 0.000 1.157 73 L HN 0.867 nan 8.230 nan 0.000 0.436 74 A N 6.075 128.689 122.820 -0.344 0.000 2.401 74 A HA 0.824 5.144 4.320 -0.000 0.000 0.310 74 A C -1.030 176.375 177.584 -0.298 0.000 1.075 74 A CA -0.535 51.341 52.037 -0.268 0.000 0.746 74 A CB 0.986 19.873 19.000 -0.188 0.000 1.277 74 A HN 0.642 nan 8.150 nan 0.000 0.425 75 I N 2.237 122.606 120.570 -0.334 0.000 2.410 75 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 75 I C -0.427 175.506 176.117 -0.306 0.000 1.009 75 I CA -0.373 60.665 61.300 -0.436 0.000 1.111 75 I CB 1.788 39.459 38.000 -0.549 0.000 1.262 75 I HN 0.603 nan 8.210 nan 0.000 0.443 76 N N 5.640 124.176 118.700 -0.273 0.000 2.420 76 N HA 0.155 4.895 4.740 -0.000 0.000 0.249 76 N C -0.286 175.118 175.510 -0.177 0.000 1.033 76 N CA -0.025 52.914 53.050 -0.185 0.000 0.944 76 N CB 1.215 39.617 38.487 -0.142 0.000 1.113 76 N HN 0.805 nan 8.380 nan 0.000 0.502 77 S N -0.425 115.188 115.700 -0.145 0.000 3.368 77 S HA -0.165 4.305 4.470 -0.000 0.000 0.470 77 S C 0.051 174.560 174.600 -0.152 0.000 0.774 77 S CA -0.335 57.790 58.200 -0.126 0.000 1.368 77 S CB -1.721 61.423 63.200 -0.094 0.000 0.978 77 S HN 0.412 nan 8.310 nan 0.000 0.717 78 V N 3.096 122.916 119.914 -0.155 0.000 2.999 78 V HA 0.281 4.401 4.120 -0.000 0.000 0.307 78 V C 0.670 176.706 176.094 -0.098 0.000 1.084 78 V CA 0.666 62.874 62.300 -0.153 0.000 1.155 78 V CB 1.345 33.088 31.823 -0.134 0.000 0.975 78 V HN 0.938 nan 8.190 nan 0.000 0.490 79 Q N 2.897 122.656 119.800 -0.068 0.000 2.433 79 Q HA 0.611 4.951 4.340 -0.000 0.000 0.279 79 Q C 0.874 176.865 176.000 -0.014 0.000 1.105 79 Q CA -0.246 55.536 55.803 -0.036 0.000 0.815 79 Q CB 1.877 30.605 28.738 -0.017 0.000 1.403 79 Q HN 0.824 nan 8.270 nan 0.000 0.435 80 A N 1.128 123.933 122.820 -0.024 0.000 1.986 80 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 80 A C 1.145 178.729 177.584 -0.001 0.000 1.171 80 A CA 2.261 54.280 52.037 -0.031 0.000 0.640 80 A CB -0.521 18.448 19.000 -0.050 0.000 0.811 80 A HN 0.855 nan 8.150 nan 0.000 0.451 81 D N 0.293 120.709 120.400 0.027 0.000 2.310 81 D HA -0.114 4.526 4.640 -0.000 0.000 0.212 81 D C 0.401 176.765 176.300 0.107 0.000 0.965 81 D CA 0.994 55.027 54.000 0.055 0.000 0.879 81 D CB -0.539 40.299 40.800 0.064 0.000 0.921 81 D HN 0.415 nan 8.370 nan 0.000 0.510 82 D N 1.123 121.604 120.400 0.135 0.000 2.347 82 D HA 0.061 4.701 4.640 -0.000 0.000 0.213 82 D C 0.731 177.176 176.300 0.241 0.000 0.985 82 D CA 0.183 54.335 54.000 0.252 0.000 0.879 82 D CB -0.223 40.703 40.800 0.210 0.000 0.919 82 D HN 0.168 nan 8.370 nan 0.000 0.526 83 A N 0.802 123.690 122.820 0.114 0.000 2.524 83 A HA 0.412 4.732 4.320 -0.000 0.000 0.271 83 A C 0.529 178.155 177.584 0.069 0.000 1.097 83 A CA 0.695 52.776 52.037 0.073 0.000 0.791 83 A CB -0.326 18.679 19.000 0.008 0.000 1.028 83 A HN 0.242 nan 8.150 nan 0.000 0.518 84 A N 2.558 125.416 122.820 0.063 0.000 2.457 84 A HA 0.725 5.045 4.320 -0.000 0.000 0.305 84 A C -1.094 176.393 177.584 -0.162 0.000 1.110 84 A CA -0.686 51.328 52.037 -0.038 0.000 0.616 84 A CB 0.297 19.187 19.000 -0.182 0.000 1.371 84 A HN 0.710 nan 8.150 nan 0.000 0.525 85 F N -0.419 119.404 119.950 -0.212 0.000 2.470 85 F HA 0.725 5.252 4.527 -0.000 0.000 0.329 85 F C -0.661 174.843 175.800 -0.494 0.000 1.072 85 F CA 0.162 58.026 58.000 -0.227 0.000 0.989 85 F CB 1.715 40.581 39.000 -0.224 0.000 1.193 85 F HN 0.447 nan 8.300 nan 0.000 0.481 86 Y N 1.096 121.358 120.300 -0.064 0.000 2.406 86 Y HA 0.502 5.052 4.550 -0.000 0.000 0.340 86 Y C -1.296 174.602 175.900 -0.004 0.000 0.975 86 Y CA -1.241 56.915 58.100 0.093 0.000 1.056 86 Y CB 1.415 39.995 38.460 0.199 0.000 1.210 86 Y HN 0.369 nan 8.280 nan 0.000 0.448 87 Y N 1.634 122.280 120.300 0.576 0.000 2.425 87 Y HA 0.574 5.124 4.550 -0.000 0.000 0.344 87 Y C 0.027 176.119 175.900 0.319 0.000 0.969 87 Y CA -1.503 56.859 58.100 0.438 0.000 1.052 87 Y CB 1.520 40.211 38.460 0.385 0.000 1.215 87 Y HN 0.770 nan 8.280 nan 0.000 0.451 88 c N 1.672 120.307 118.600 0.058 0.000 2.365 88 c HA 0.803 5.373 4.570 -0.000 0.000 0.349 88 c C -0.505 173.477 174.090 -0.181 0.000 1.191 88 c CA -0.668 55.346 56.329 -0.525 0.000 2.114 88 c CB 1.152 42.909 42.510 -1.256 0.000 2.367 88 c HN 0.891 nan 8.230 nan 0.000 0.530 89 Q N 1.108 120.728 119.800 -0.301 0.000 2.347 89 Q HA 0.460 4.800 4.340 -0.000 0.000 0.271 89 Q C -0.715 175.094 176.000 -0.320 0.000 1.064 89 Q CA -0.506 55.070 55.803 -0.378 0.000 0.800 89 Q CB 1.910 30.368 28.738 -0.466 0.000 1.304 89 Q HN 0.925 nan 8.270 nan 0.000 0.438 90 R N 3.061 123.412 120.500 -0.248 0.000 2.490 90 R HA 0.249 4.589 4.340 -0.000 0.000 0.280 90 R C -0.038 176.249 176.300 -0.022 0.000 1.077 90 R CA 0.404 56.422 56.100 -0.137 0.000 1.065 90 R CB 0.515 30.769 30.300 -0.076 0.000 1.003 90 R HN 0.837 nan 8.270 nan 0.000 0.470 91 I N 2.399 123.004 120.570 0.057 0.000 4.033 91 I HA 0.002 4.172 4.170 -0.000 0.000 0.296 91 I C 0.547 176.807 176.117 0.238 0.000 1.210 91 I CA -0.136 61.210 61.300 0.078 0.000 1.341 91 I CB 0.149 38.157 38.000 0.013 0.000 1.369 91 I HN 0.731 nan 8.210 nan 0.000 0.453 92 Y N 1.829 122.226 120.300 0.163 0.000 2.343 92 Y HA 0.247 4.797 4.550 -0.000 0.000 0.294 92 Y C 0.753 176.814 175.900 0.269 0.000 1.122 92 Y CA 0.493 58.699 58.100 0.177 0.000 1.173 92 Y CB 0.168 38.695 38.460 0.112 0.000 1.077 92 Y HN 0.026 nan 8.280 nan 0.000 0.542 93 N N -0.063 118.752 118.700 0.192 0.000 2.430 93 N HA 0.131 4.871 4.740 -0.000 0.000 0.298 93 N C -0.918 174.483 175.510 -0.180 0.000 1.130 93 N CA -0.309 52.727 53.050 -0.023 0.000 0.894 93 N CB 1.789 40.226 38.487 -0.083 0.000 1.209 93 N HN -0.078 nan 8.380 nan 0.000 0.503 94 S N 1.021 116.481 115.700 -0.400 0.000 2.565 94 S HA 0.356 4.826 4.470 -0.000 0.000 0.276 94 S C -2.079 172.314 174.600 -0.346 0.000 1.326 94 S CA -0.908 56.902 58.200 -0.650 0.000 1.045 94 S CB 0.061 62.960 63.200 -0.502 0.000 0.918 94 S HN 0.321 nan 8.310 nan 0.000 0.505 95 P HA 0.270 nan 4.420 nan 0.000 0.277 95 P C -1.291 175.778 177.300 -0.386 0.000 1.240 95 P CA -0.410 62.444 63.100 -0.409 0.000 0.798 95 P CB 0.187 31.768 31.700 -0.198 0.000 0.979 96 Y N -0.154 120.087 120.300 -0.099 0.000 2.667 96 Y HA 0.198 4.748 4.550 -0.000 0.000 0.340 96 Y C 0.908 176.636 175.900 -0.286 0.000 1.303 96 Y CA -0.376 57.617 58.100 -0.178 0.000 1.769 96 Y CB -1.206 37.149 38.460 -0.175 0.000 1.804 96 Y HN 0.140 nan 8.280 nan 0.000 0.451 97 T N 2.338 116.818 114.554 -0.122 0.000 2.919 97 T HA 0.210 4.560 4.350 -0.000 0.000 0.302 97 T C -0.185 174.388 174.700 -0.211 0.000 1.031 97 T CA -0.028 62.012 62.100 -0.101 0.000 1.127 97 T CB 0.242 69.087 68.868 -0.040 0.000 0.952 97 T HN 0.139 nan 8.240 nan 0.000 0.540 98 F N 1.343 121.286 119.950 -0.012 0.000 2.404 98 F HA 0.506 5.033 4.527 -0.000 0.000 0.339 98 F C 1.336 177.163 175.800 0.045 0.000 1.105 98 F CA -0.618 57.378 58.000 -0.006 0.000 1.087 98 F CB 0.811 39.762 39.000 -0.082 0.000 1.143 98 F HN 0.668 nan 8.300 nan 0.000 0.491 99 G N 0.918 109.878 108.800 0.267 0.000 2.614 99 G HA2 0.321 4.281 3.960 -0.000 0.000 0.239 99 G HA3 0.321 4.281 3.960 -0.000 0.000 0.239 99 G C 0.625 175.740 174.900 0.359 0.000 1.240 99 G CA -0.091 45.159 45.100 0.250 0.000 0.842 99 G HN 0.931 nan 8.290 nan 0.000 0.584 100 A N 0.247 123.231 122.820 0.275 0.000 2.235 100 A HA 0.533 4.853 4.320 -0.000 0.000 0.208 100 A C 1.536 179.331 177.584 0.351 0.000 1.172 100 A CA 1.262 53.469 52.037 0.282 0.000 0.786 100 A CB -1.013 18.098 19.000 0.184 0.000 0.804 100 A HN 2.597 nan 8.150 nan 0.000 0.479 101 G N -2.042 106.953 108.800 0.324 0.000 2.712 101 G HA2 0.031 3.991 3.960 -0.000 0.000 0.686 101 G HA3 0.031 3.991 3.960 -0.000 0.000 0.686 101 G C -0.411 174.561 174.900 0.120 0.000 1.321 101 G CA -0.323 44.786 45.100 0.015 0.000 0.813 101 G HN 0.644 nan 8.290 nan 0.000 0.599 102 T N 1.994 116.609 114.554 0.102 0.000 2.829 102 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 102 T C 0.134 174.846 174.700 0.020 0.000 0.999 102 T CA -0.599 61.571 62.100 0.116 0.000 0.983 102 T CB 1.675 70.629 68.868 0.142 0.000 0.968 102 T HN 0.644 nan 8.240 nan 0.000 0.446 103 K N 3.022 123.356 120.400 -0.109 0.000 2.213 103 K HA 0.445 4.765 4.320 -0.000 0.000 0.270 103 K C -1.203 175.279 176.600 -0.198 0.000 1.002 103 K CA -0.782 55.246 56.287 -0.432 0.000 0.868 103 K CB 0.829 32.967 32.500 -0.604 0.000 1.093 103 K HN 0.322 nan 8.250 nan 0.000 0.454 104 L N 5.501 126.641 121.223 -0.138 0.000 2.283 104 L HA 0.265 4.605 4.340 -0.000 0.000 0.281 104 L C -0.671 176.185 176.870 -0.022 0.000 1.033 104 L CA 0.068 54.895 54.840 -0.021 0.000 0.848 104 L CB 0.766 42.886 42.059 0.101 0.000 1.226 104 L HN 0.580 nan 8.230 nan 0.000 0.429 105 E N 4.184 124.376 120.200 -0.013 0.000 2.248 105 E HA 0.464 4.814 4.350 -0.000 0.000 0.272 105 E C -1.102 175.526 176.600 0.048 0.000 1.008 105 E CA -0.915 55.508 56.400 0.038 0.000 0.856 105 E CB 2.333 32.081 29.700 0.081 0.000 1.120 105 E HN 0.409 nan 8.360 nan 0.000 0.397 106 L N 1.835 123.097 121.223 0.065 0.000 2.330 106 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 106 L C -0.755 176.141 176.870 0.043 0.000 1.013 106 L CA -0.549 54.302 54.840 0.018 0.000 0.816 106 L CB 1.399 43.431 42.059 -0.045 0.000 1.287 106 L HN 0.424 nan 8.230 nan 0.000 0.435 107 I N 2.647 123.202 120.570 -0.025 0.000 2.354 107 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 107 I C -0.302 175.658 176.117 -0.262 0.000 0.989 107 I CA -0.417 60.843 61.300 -0.066 0.000 1.188 107 I CB 1.372 39.396 38.000 0.039 0.000 1.342 107 I HN 0.602 nan 8.210 nan 0.000 0.457 108 R N 4.908 125.047 120.500 -0.602 0.000 2.869 108 R HA 0.915 5.255 4.340 -0.000 0.000 0.263 108 R C -0.894 175.180 176.300 -0.376 0.000 1.066 108 R CA -1.014 54.799 56.100 -0.478 0.000 0.960 108 R CB 1.074 31.058 30.300 -0.527 0.000 1.221 108 R HN 0.507 nan 8.270 nan 0.000 0.474 109 A N 0.890 123.614 122.820 -0.162 0.000 2.448 109 A HA 0.164 4.484 4.320 -0.000 0.000 0.239 109 A C -0.549 177.089 177.584 0.090 0.000 1.080 109 A CA -0.204 51.825 52.037 -0.012 0.000 0.779 109 A CB -0.137 18.862 19.000 -0.001 0.000 1.026 109 A HN 0.717 nan 8.150 nan 0.000 0.499 110 D N 0.528 121.045 120.400 0.196 0.000 2.493 110 D HA 0.392 5.031 4.640 -0.000 0.000 0.240 110 D C 0.142 176.578 176.300 0.227 0.000 1.142 110 D CA 1.464 55.643 54.000 0.297 0.000 0.872 110 D CB 0.715 41.661 40.800 0.243 0.000 1.173 110 D HN 0.715 nan 8.370 nan 0.000 0.467 111 A N 1.519 124.510 122.820 0.285 0.000 2.356 111 A HA 0.684 5.004 4.320 -0.000 0.000 0.310 111 A C -0.266 177.386 177.584 0.113 0.000 1.075 111 A CA -0.736 51.405 52.037 0.174 0.000 0.746 111 A CB 1.398 20.492 19.000 0.156 0.000 1.221 111 A HN 0.542 nan 8.150 nan 0.000 0.443 112 A N 4.028 126.878 122.820 0.051 0.000 2.363 112 A HA 0.707 5.027 4.320 -0.000 0.000 0.270 112 A C -2.303 175.268 177.584 -0.021 0.000 1.121 112 A CA -1.360 50.655 52.037 -0.036 0.000 0.800 112 A CB -0.249 18.755 19.000 0.007 0.000 1.052 112 A HN 0.609 nan 8.150 nan 0.000 0.493 113 P HA 0.223 nan 4.420 nan 0.000 0.279 113 P C -0.531 176.788 177.300 0.031 0.000 1.239 113 P CA 0.018 63.133 63.100 0.024 0.000 0.789 113 P CB 0.738 32.367 31.700 -0.118 0.000 0.933 114 T N 1.968 116.571 114.554 0.081 0.000 2.729 114 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 114 T C 0.192 174.948 174.700 0.094 0.000 0.928 114 T CA -0.416 61.728 62.100 0.073 0.000 1.045 114 T CB 0.545 69.463 68.868 0.083 0.000 0.902 114 T HN 0.359 nan 8.240 nan 0.000 0.500 115 V N 2.531 122.480 119.914 0.059 0.000 2.448 115 V HA 0.806 4.926 4.120 -0.000 0.000 0.295 115 V C -0.600 175.525 176.094 0.053 0.000 1.025 115 V CA -0.287 62.051 62.300 0.064 0.000 0.859 115 V CB 1.759 33.578 31.823 -0.007 0.000 0.988 115 V HN 0.831 nan 8.190 nan 0.000 0.431 116 S N 6.741 122.507 115.700 0.110 0.000 2.526 116 S HA 0.707 5.177 4.470 -0.000 0.000 0.293 116 S C -0.702 173.830 174.600 -0.112 0.000 1.092 116 S CA -0.489 57.707 58.200 -0.008 0.000 0.980 116 S CB 1.683 64.984 63.200 0.170 0.000 1.048 116 S HN 0.990 nan 8.310 nan 0.000 0.483 117 I N 2.418 122.752 120.570 -0.394 0.000 2.569 117 I HA 0.689 4.859 4.170 -0.000 0.000 0.296 117 I C -1.975 173.796 176.117 -0.575 0.000 1.028 117 I CA -1.021 60.148 61.300 -0.218 0.000 1.082 117 I CB 1.015 39.034 38.000 0.032 0.000 1.264 117 I HN 0.555 nan 8.210 nan 0.000 0.429 118 F N 7.278 127.241 119.950 0.023 0.000 2.539 118 F HA 0.567 5.094 4.527 -0.000 0.000 0.318 118 F C -2.283 173.388 175.800 -0.215 0.000 1.135 118 F CA -2.093 55.833 58.000 -0.123 0.000 0.915 118 F CB 1.522 40.429 39.000 -0.155 0.000 1.176 118 F HN 0.248 nan 8.300 nan 0.000 0.440 119 P HA 0.283 nan 4.420 nan 0.000 0.276 119 P C -2.706 174.406 177.300 -0.314 0.000 1.261 119 P CA -1.640 61.050 63.100 -0.683 0.000 0.800 119 P CB 0.200 31.217 31.700 -1.138 0.000 1.066 120 P HA 0.023 nan 4.420 nan 0.000 0.268 120 P C 0.112 177.288 177.300 -0.207 0.000 1.208 120 P CA 0.253 63.163 63.100 -0.317 0.000 0.777 120 P CB 0.038 31.435 31.700 -0.505 0.000 0.875 121 S N 1.976 117.588 115.700 -0.145 0.000 2.592 121 S HA 0.172 4.642 4.470 -0.000 0.000 0.271 121 S C 1.319 175.871 174.600 -0.080 0.000 1.326 121 S CA -0.632 57.512 58.200 -0.094 0.000 1.024 121 S CB 0.310 63.466 63.200 -0.073 0.000 0.921 121 S HN 0.240 nan 8.310 nan 0.000 0.527 122 M N 1.042 120.611 119.600 -0.051 0.000 2.108 122 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 122 M C 2.152 178.433 176.300 -0.031 0.000 1.066 122 M CA 1.735 57.016 55.300 -0.032 0.000 1.107 122 M CB -1.622 30.968 32.600 -0.018 0.000 1.356 122 M HN 1.047 nan 8.290 nan 0.000 0.406 123 E N -0.193 119.987 120.200 -0.034 0.000 2.049 123 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 123 E C 2.041 178.618 176.600 -0.039 0.000 1.007 123 E CA 1.908 58.289 56.400 -0.032 0.000 0.809 123 E CB -0.145 29.536 29.700 -0.032 0.000 0.749 123 E HN 0.569 nan 8.360 nan 0.000 0.450 124 Q N -0.051 119.715 119.800 -0.056 0.000 2.124 124 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 124 Q C 2.300 178.263 176.000 -0.061 0.000 0.977 124 Q CA 1.078 56.842 55.803 -0.066 0.000 0.850 124 Q CB -0.011 28.670 28.738 -0.095 0.000 0.901 124 Q HN 0.398 nan 8.270 nan 0.000 0.429 125 L N 0.341 121.528 121.223 -0.061 0.000 2.201 125 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 125 L C 2.592 179.455 176.870 -0.011 0.000 1.105 125 L CA 1.538 56.357 54.840 -0.036 0.000 0.775 125 L CB -0.584 41.465 42.059 -0.018 0.000 0.913 125 L HN 0.441 nan 8.230 nan 0.000 0.440 126 T N -3.926 110.620 114.554 -0.014 0.000 2.904 126 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 126 T C 1.792 176.487 174.700 -0.008 0.000 1.059 126 T CA 1.061 63.157 62.100 -0.007 0.000 1.137 126 T CB -0.394 68.469 68.868 -0.008 0.000 0.879 126 T HN 0.390 nan 8.240 nan 0.000 0.467 127 S N 0.589 116.280 115.700 -0.015 0.000 2.650 127 S HA 0.430 4.900 4.470 -0.000 0.000 0.219 127 S C 1.822 176.414 174.600 -0.013 0.000 0.960 127 S CA 0.212 58.403 58.200 -0.014 0.000 0.925 127 S CB -0.834 62.354 63.200 -0.019 0.000 0.775 127 S HN 1.229 nan 8.310 nan 0.000 0.525 128 G N 0.008 108.803 108.800 -0.009 0.000 2.155 128 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.257 128 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.257 128 G C 0.331 175.224 174.900 -0.010 0.000 0.983 128 G CA -0.135 44.964 45.100 -0.002 0.000 0.676 128 G HN 1.136 nan 8.290 nan 0.000 0.528 129 G N -0.943 107.838 108.800 -0.032 0.000 2.434 129 G HA2 0.891 4.851 3.960 -0.000 0.000 0.330 129 G HA3 0.891 4.851 3.960 -0.000 0.000 0.330 129 G C -0.306 174.534 174.900 -0.100 0.000 1.155 129 G CA 0.030 45.099 45.100 -0.052 0.000 0.917 129 G HN 1.631 nan 8.290 nan 0.000 0.493 130 A N 0.281 123.023 122.820 -0.131 0.000 2.408 130 A HA 0.760 5.080 4.320 -0.000 0.000 0.295 130 A C -0.568 176.874 177.584 -0.236 0.000 1.040 130 A CA -0.482 51.395 52.037 -0.267 0.000 0.707 130 A CB 1.862 20.643 19.000 -0.365 0.000 1.235 130 A HN 0.867 nan 8.150 nan 0.000 0.418 131 S N 0.832 116.374 115.700 -0.263 0.000 2.594 131 S HA 0.604 5.074 4.470 -0.000 0.000 0.296 131 S C -0.874 173.593 174.600 -0.222 0.000 1.124 131 S CA -0.338 57.738 58.200 -0.208 0.000 1.011 131 S CB 1.383 64.499 63.200 -0.141 0.000 1.016 131 S HN 0.805 nan 8.310 nan 0.000 0.485 132 V N 4.859 124.639 119.914 -0.223 0.000 2.370 132 V HA 0.553 4.673 4.120 -0.000 0.000 0.283 132 V C -0.156 175.942 176.094 0.007 0.000 1.023 132 V CA -0.568 61.673 62.300 -0.099 0.000 0.857 132 V CB 1.453 33.204 31.823 -0.120 0.000 0.985 132 V HN 0.646 nan 8.190 nan 0.000 0.443 133 V N 3.710 123.729 119.914 0.176 0.000 2.667 133 V HA 0.548 4.668 4.120 -0.000 0.000 0.308 133 V C -0.259 176.031 176.094 0.326 0.000 1.048 133 V CA -0.511 61.889 62.300 0.166 0.000 0.928 133 V CB 1.959 33.680 31.823 -0.170 0.000 1.004 133 V HN 1.006 nan 8.190 nan 0.000 0.444 134 c N 5.342 124.081 118.600 0.232 0.000 2.505 134 c HA 0.694 5.264 4.570 -0.000 0.000 0.342 134 c C -1.079 173.071 174.090 0.100 0.000 1.121 134 c CA -0.670 55.723 56.329 0.107 0.000 1.306 134 c CB -0.121 42.328 42.510 -0.100 0.000 1.897 134 c HN 0.638 nan 8.230 nan 0.000 0.446 135 F N 4.894 125.006 119.950 0.271 0.000 2.404 135 F HA 0.595 5.122 4.527 -0.000 0.000 0.339 135 F C 0.333 176.217 175.800 0.141 0.000 1.105 135 F CA -0.731 57.397 58.000 0.213 0.000 1.087 135 F CB 1.764 40.918 39.000 0.256 0.000 1.143 135 F HN 0.339 nan 8.300 nan 0.000 0.491 136 V N 4.195 124.318 119.914 0.348 0.000 2.340 136 V HA 0.376 4.496 4.120 -0.000 0.000 0.277 136 V C -0.654 175.645 176.094 0.342 0.000 1.017 136 V CA -0.823 61.608 62.300 0.218 0.000 0.820 136 V CB 0.903 32.754 31.823 0.047 0.000 1.028 136 V HN 0.596 nan 8.190 nan 0.000 0.436 137 N N 2.992 121.861 118.700 0.282 0.000 2.361 137 N HA 0.430 5.170 4.740 -0.000 0.000 0.302 137 N C -0.060 175.591 175.510 0.234 0.000 1.074 137 N CA -0.664 52.528 53.050 0.237 0.000 0.850 137 N CB 1.196 39.757 38.487 0.123 0.000 1.228 137 N HN 0.674 nan 8.380 nan 0.000 0.491 138 N N -0.153 118.623 118.700 0.126 0.000 2.681 138 N HA -0.207 4.533 4.740 -0.000 0.000 0.259 138 N C -1.292 174.289 175.510 0.117 0.000 1.066 138 N CA 0.591 53.665 53.050 0.040 0.000 0.717 138 N CB -1.605 36.901 38.487 0.030 0.000 0.885 138 N HN 0.495 nan 8.380 nan 0.000 0.547 139 F N -1.943 118.054 119.950 0.079 0.000 2.541 139 F HA 0.861 5.388 4.527 -0.000 0.000 0.331 139 F C -0.227 175.744 175.800 0.285 0.000 1.057 139 F CA -1.418 56.610 58.000 0.047 0.000 0.975 139 F CB 1.299 40.195 39.000 -0.174 0.000 1.246 139 F HN 0.029 nan 8.300 nan 0.000 0.484 140 Y N 1.774 122.287 120.300 0.355 0.000 2.480 140 Y HA 0.474 5.023 4.550 -0.000 0.000 0.329 140 Y C -2.921 173.287 175.900 0.514 0.000 1.127 140 Y CA -2.249 56.083 58.100 0.385 0.000 1.037 140 Y CB 2.482 41.060 38.460 0.197 0.000 1.320 140 Y HN 0.513 nan 8.280 nan 0.000 0.446 141 P HA 0.130 nan 4.420 nan 0.000 0.277 141 P C 0.327 177.547 177.300 -0.133 0.000 1.271 141 P CA -0.160 62.495 63.100 -0.741 0.000 0.795 141 P CB 1.104 32.495 31.700 -0.516 0.000 1.101 142 R N 0.216 120.498 120.500 -0.363 0.000 2.117 142 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 142 R C 0.113 176.413 176.300 -0.001 0.000 1.143 142 R CA 1.267 57.140 56.100 -0.379 0.000 0.968 142 R CB -1.270 28.586 30.300 -0.739 0.000 0.863 142 R HN 0.545 nan 8.270 nan 0.000 0.444 143 D N 0.484 120.828 120.400 -0.094 0.000 2.412 143 D HA 0.117 4.757 4.640 -0.000 0.000 0.257 143 D C -0.426 175.827 176.300 -0.079 0.000 1.217 143 D CA 0.580 54.525 54.000 -0.092 0.000 0.897 143 D CB 0.086 40.800 40.800 -0.143 0.000 1.132 143 D HN 0.159 nan 8.370 nan 0.000 0.493 144 I N 1.818 122.358 120.570 -0.050 0.000 2.785 144 I HA 0.203 4.373 4.170 -0.000 0.000 0.293 144 I C -1.389 174.681 176.117 -0.077 0.000 1.446 144 I CA -0.389 60.862 61.300 -0.082 0.000 1.028 144 I CB 1.612 39.485 38.000 -0.213 0.000 1.349 144 I HN 0.398 nan 8.210 nan 0.000 0.438 145 S N 6.334 121.984 115.700 -0.084 0.000 2.502 145 S HA 0.819 5.289 4.470 -0.000 0.000 0.304 145 S C -1.241 173.306 174.600 -0.089 0.000 1.097 145 S CA -0.568 57.592 58.200 -0.065 0.000 1.045 145 S CB 1.884 65.056 63.200 -0.047 0.000 1.019 145 S HN 0.358 nan 8.310 nan 0.000 0.481 146 V N 3.454 123.321 119.914 -0.078 0.000 2.495 146 V HA 0.640 4.760 4.120 -0.000 0.000 0.298 146 V C -0.305 175.722 176.094 -0.111 0.000 1.031 146 V CA -0.552 61.675 62.300 -0.121 0.000 0.871 146 V CB 1.634 33.391 31.823 -0.110 0.000 0.988 146 V HN 0.985 nan 8.190 nan 0.000 0.432 147 K N 2.954 123.239 120.400 -0.191 0.000 2.502 147 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 147 K C -1.857 174.613 176.600 -0.218 0.000 0.938 147 K CA -0.528 55.692 56.287 -0.112 0.000 0.819 147 K CB 2.514 34.990 32.500 -0.040 0.000 1.333 147 K HN 0.562 nan 8.250 nan 0.000 0.434 148 W N 1.925 123.224 121.300 -0.001 0.000 2.551 148 W HA 0.452 5.112 4.660 -0.000 0.000 0.330 148 W C -0.309 176.188 176.519 -0.036 0.000 1.063 148 W CA -0.463 56.882 57.345 -0.000 0.000 1.222 148 W CB 1.431 30.906 29.460 0.025 0.000 1.349 148 W HN 0.075 nan 8.180 nan 0.000 0.536 149 K N 4.301 124.822 120.400 0.201 0.000 2.545 149 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 149 K C -1.021 175.547 176.600 -0.054 0.000 0.948 149 K CA -1.060 55.249 56.287 0.037 0.000 0.827 149 K CB 1.763 34.246 32.500 -0.028 0.000 1.128 149 K HN 0.438 nan 8.250 nan 0.000 0.429 150 I N -0.370 120.090 120.570 -0.184 0.000 2.315 150 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 150 I C -0.216 175.672 176.117 -0.381 0.000 1.006 150 I CA -0.119 60.905 61.300 -0.460 0.000 1.265 150 I CB 0.698 38.338 38.000 -0.600 0.000 1.387 150 I HN 0.529 nan 8.210 nan 0.000 0.475 151 D N 5.278 125.461 120.400 -0.361 0.000 2.697 151 D HA -0.211 4.429 4.640 -0.000 0.000 0.235 151 D C 1.299 177.511 176.300 -0.147 0.000 1.167 151 D CA 1.595 55.467 54.000 -0.214 0.000 0.656 151 D CB -0.998 39.700 40.800 -0.170 0.000 1.025 151 D HN 1.411 nan 8.370 nan 0.000 0.419 152 G N -0.578 108.146 108.800 -0.127 0.000 2.189 152 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 152 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 152 G C 0.358 175.211 174.900 -0.078 0.000 0.975 152 G CA 1.025 46.073 45.100 -0.086 0.000 0.644 152 G HN 1.252 nan 8.290 nan 0.000 0.537 153 S N -0.593 115.048 115.700 -0.099 0.000 2.501 153 S HA 0.669 5.139 4.470 -0.000 0.000 0.301 153 S C -0.174 174.388 174.600 -0.064 0.000 1.096 153 S CA -0.198 57.954 58.200 -0.080 0.000 1.063 153 S CB 2.593 65.736 63.200 -0.096 0.000 1.042 153 S HN 0.491 nan 8.310 nan 0.000 0.494 154 E N 0.671 120.851 120.200 -0.033 0.000 2.413 154 E HA 0.080 4.430 4.350 -0.000 0.000 0.263 154 E C -0.559 176.044 176.600 0.005 0.000 1.015 154 E CA 0.019 56.419 56.400 0.000 0.000 0.916 154 E CB 0.487 30.189 29.700 0.003 0.000 0.947 154 E HN 0.613 nan 8.360 nan 0.000 0.440 155 Q N 3.513 123.347 119.800 0.056 0.000 2.309 155 Q HA 0.249 4.589 4.340 -0.000 0.000 0.270 155 Q C -0.453 175.598 176.000 0.084 0.000 1.023 155 Q CA -0.305 55.527 55.803 0.049 0.000 0.758 155 Q CB 1.274 30.043 28.738 0.052 0.000 1.247 155 Q HN 0.595 nan 8.270 nan 0.000 0.455 156 R N 1.807 122.334 120.500 0.046 0.000 2.164 156 R HA 0.211 4.551 4.340 -0.000 0.000 0.198 156 R C -0.373 175.946 176.300 0.031 0.000 1.028 156 R CA -0.099 56.033 56.100 0.054 0.000 1.083 156 R CB 0.551 30.875 30.300 0.040 0.000 1.026 156 R HN 0.620 nan 8.270 nan 0.000 0.514 157 D N 0.589 120.995 120.400 0.011 0.000 2.488 157 D HA 0.064 4.704 4.640 -0.000 0.000 0.238 157 D C 0.965 177.252 176.300 -0.022 0.000 1.138 157 D CA 1.452 55.452 54.000 -0.001 0.000 0.873 157 D CB 0.829 41.628 40.800 -0.001 0.000 1.183 157 D HN 0.487 nan 8.370 nan 0.000 0.458 158 G N 0.802 109.589 108.800 -0.021 0.000 2.160 158 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.251 158 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.251 158 G C 0.356 175.209 174.900 -0.077 0.000 1.008 158 G CA 0.578 45.651 45.100 -0.045 0.000 0.724 158 G HN 0.712 nan 8.290 nan 0.000 0.514 159 V N -1.667 118.222 119.914 -0.041 0.000 2.630 159 V HA 0.922 5.042 4.120 -0.000 0.000 0.305 159 V C 0.076 176.198 176.094 0.048 0.000 1.046 159 V CA -1.308 60.980 62.300 -0.021 0.000 0.934 159 V CB 1.982 33.842 31.823 0.061 0.000 1.003 159 V HN 0.453 nan 8.190 nan 0.000 0.451 160 L N 3.849 125.121 121.223 0.081 0.000 2.470 160 L HA 0.610 4.950 4.340 -0.000 0.000 0.268 160 L C -1.241 175.710 176.870 0.136 0.000 0.964 160 L CA -0.594 54.300 54.840 0.091 0.000 0.839 160 L CB 2.197 44.292 42.059 0.060 0.000 1.276 160 L HN 0.700 nan 8.230 nan 0.000 0.403 161 D N 1.396 121.875 120.400 0.131 0.000 2.268 161 D HA 0.590 5.230 4.640 -0.000 0.000 0.249 161 D C -0.674 175.704 176.300 0.130 0.000 1.008 161 D CA -0.300 53.788 54.000 0.148 0.000 0.939 161 D CB 2.494 43.374 40.800 0.133 0.000 1.170 161 D HN 0.257 nan 8.370 nan 0.000 0.468 162 S N 0.120 115.910 115.700 0.149 0.000 2.566 162 S HA 0.475 4.945 4.470 -0.000 0.000 0.273 162 S C -1.414 173.281 174.600 0.159 0.000 1.157 162 S CA -0.630 57.651 58.200 0.135 0.000 0.938 162 S CB 1.111 64.388 63.200 0.128 0.000 1.087 162 S HN 0.174 nan 8.310 nan 0.000 0.474 163 V N 3.972 123.974 119.914 0.147 0.000 2.540 163 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 163 V C 0.673 176.861 176.094 0.157 0.000 1.035 163 V CA -0.782 61.622 62.300 0.174 0.000 0.873 163 V CB 1.864 33.789 31.823 0.170 0.000 0.992 163 V HN 1.012 nan 8.190 nan 0.000 0.428 164 T N 0.758 115.406 114.554 0.157 0.000 2.802 164 T HA 0.195 4.545 4.350 -0.000 0.000 0.305 164 T C -0.004 174.800 174.700 0.174 0.000 1.053 164 T CA -0.634 61.539 62.100 0.121 0.000 1.058 164 T CB 0.502 69.407 68.868 0.062 0.000 0.988 164 T HN 0.621 nan 8.240 nan 0.000 0.539 165 D N 0.760 121.233 120.400 0.123 0.000 2.357 165 D HA 0.053 4.693 4.640 -0.000 0.000 0.242 165 D C 0.424 176.723 176.300 -0.002 0.000 1.153 165 D CA -0.101 53.977 54.000 0.130 0.000 0.918 165 D CB 0.555 41.417 40.800 0.103 0.000 1.181 165 D HN 0.644 nan 8.370 nan 0.000 0.435 166 Q N 1.029 120.766 119.800 -0.106 0.000 2.300 166 Q HA -0.043 4.297 4.340 -0.000 0.000 0.280 166 Q C -0.582 175.264 176.000 -0.257 0.000 1.033 166 Q CA 0.024 55.546 55.803 -0.469 0.000 0.903 166 Q CB 0.551 29.022 28.738 -0.444 0.000 1.195 166 Q HN 0.316 nan 8.270 nan 0.000 0.386 167 D N 1.355 121.583 120.400 -0.287 0.000 2.414 167 D HA -0.008 4.632 4.640 -0.000 0.000 0.242 167 D C 0.267 176.495 176.300 -0.120 0.000 1.129 167 D CA 0.277 54.180 54.000 -0.163 0.000 0.885 167 D CB 0.936 41.645 40.800 -0.152 0.000 1.198 167 D HN 0.455 nan 8.370 nan 0.000 0.437 168 S N 1.654 117.311 115.700 -0.072 0.000 2.481 168 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 168 S C 1.298 175.874 174.600 -0.041 0.000 0.996 168 S CA 0.488 58.662 58.200 -0.043 0.000 0.942 168 S CB 0.044 63.233 63.200 -0.018 0.000 0.768 168 S HN 0.418 nan 8.310 nan 0.000 0.520 169 K N 1.309 121.677 120.400 -0.053 0.000 2.266 169 K HA 0.125 4.445 4.320 -0.000 0.000 0.209 169 K C 1.122 177.683 176.600 -0.064 0.000 1.065 169 K CA 1.011 57.270 56.287 -0.047 0.000 0.946 169 K CB -0.764 31.714 32.500 -0.037 0.000 1.069 169 K HN 0.378 nan 8.250 nan 0.000 0.472 170 D N 0.140 120.492 120.400 -0.080 0.000 2.369 170 D HA 0.065 4.705 4.640 -0.000 0.000 0.211 170 D C -0.287 175.932 176.300 -0.134 0.000 1.077 170 D CA 0.048 53.993 54.000 -0.091 0.000 0.842 170 D CB 0.302 41.060 40.800 -0.070 0.000 0.947 170 D HN -0.030 nan 8.370 nan 0.000 0.509 171 S N -0.785 114.819 115.700 -0.161 0.000 3.561 171 S HA -0.184 4.286 4.470 -0.000 0.000 0.318 171 S C 0.583 175.024 174.600 -0.265 0.000 1.181 171 S CA 1.026 59.094 58.200 -0.220 0.000 0.916 171 S CB -2.746 60.323 63.200 -0.217 0.000 0.966 171 S HN 0.836 nan 8.310 nan 0.000 0.550 172 T N -1.425 112.982 114.554 -0.246 0.000 2.897 172 T HA 0.737 5.087 4.350 -0.000 0.000 0.278 172 T C -0.279 174.122 174.700 -0.498 0.000 0.981 172 T CA -0.582 61.387 62.100 -0.218 0.000 0.973 172 T CB 0.916 69.709 68.868 -0.125 0.000 1.092 172 T HN 0.170 nan 8.240 nan 0.000 0.543 173 Y N -0.711 119.346 120.300 -0.406 0.000 2.549 173 Y HA 0.653 5.203 4.550 -0.000 0.000 0.339 173 Y C 0.375 175.788 175.900 -0.811 0.000 1.053 173 Y CA -0.796 56.935 58.100 -0.614 0.000 1.105 173 Y CB 2.644 40.631 38.460 -0.788 0.000 1.258 173 Y HN 0.784 nan 8.280 nan 0.000 0.478 174 S N 3.080 118.693 115.700 -0.144 0.000 2.546 174 S HA 0.745 5.215 4.470 -0.000 0.000 0.274 174 S C -1.114 173.677 174.600 0.319 0.000 1.121 174 S CA -0.977 57.318 58.200 0.157 0.000 0.887 174 S CB 1.522 64.768 63.200 0.076 0.000 1.094 174 S HN 0.624 nan 8.310 nan 0.000 0.474 175 M N 0.837 120.704 119.600 0.444 0.000 2.501 175 M HA 0.790 5.270 4.480 -0.000 0.000 0.293 175 M C -0.784 175.721 176.300 0.343 0.000 1.192 175 M CA -0.612 54.888 55.300 0.333 0.000 0.886 175 M CB 2.179 34.967 32.600 0.315 0.000 1.710 175 M HN 0.545 nan 8.290 nan 0.000 0.457 176 S N 1.580 117.486 115.700 0.343 0.000 2.537 176 S HA 0.790 5.260 4.470 -0.000 0.000 0.301 176 S C -0.786 173.998 174.600 0.306 0.000 1.092 176 S CA -0.530 57.937 58.200 0.446 0.000 1.048 176 S CB 1.936 65.479 63.200 0.572 0.000 1.053 176 S HN 0.886 nan 8.310 nan 0.000 0.501 177 S N 1.571 117.455 115.700 0.306 0.000 2.619 177 S HA 0.664 5.134 4.470 -0.000 0.000 0.280 177 S C -0.790 174.057 174.600 0.410 0.000 1.150 177 S CA -0.481 57.931 58.200 0.353 0.000 0.978 177 S CB 1.151 64.585 63.200 0.390 0.000 1.041 177 S HN 1.203 nan 8.310 nan 0.000 0.485 178 T N 2.655 117.358 114.554 0.249 0.000 2.807 178 T HA 0.666 5.016 4.350 -0.000 0.000 0.279 178 T C -0.776 173.827 174.700 -0.162 0.000 0.993 178 T CA -0.794 61.348 62.100 0.071 0.000 0.970 178 T CB 1.275 70.155 68.868 0.021 0.000 0.950 178 T HN 0.506 nan 8.240 nan 0.000 0.441 179 L N 3.113 124.018 121.223 -0.530 0.000 2.277 179 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 179 L C -0.128 176.526 176.870 -0.361 0.000 1.028 179 L CA -0.086 54.339 54.840 -0.691 0.000 0.835 179 L CB 1.162 42.380 42.059 -1.401 0.000 1.215 179 L HN 0.821 nan 8.230 nan 0.000 0.425 180 S N 5.470 121.043 115.700 -0.211 0.000 2.442 180 S HA 0.816 5.286 4.470 -0.000 0.000 0.297 180 S C -0.469 174.081 174.600 -0.083 0.000 1.131 180 S CA -0.483 57.637 58.200 -0.134 0.000 1.092 180 S CB 0.296 63.442 63.200 -0.090 0.000 0.998 180 S HN 0.618 nan 8.310 nan 0.000 0.478 181 L N 2.398 123.585 121.223 -0.061 0.000 2.277 181 L HA 0.619 4.959 4.340 -0.000 0.000 0.254 181 L C 0.345 177.221 176.870 0.010 0.000 1.044 181 L CA -1.153 53.691 54.840 0.008 0.000 0.842 181 L CB 2.186 44.300 42.059 0.091 0.000 1.422 181 L HN 0.623 nan 8.230 nan 0.000 0.422 182 T N -3.232 111.349 114.554 0.046 0.000 2.913 182 T HA 0.172 4.522 4.350 -0.000 0.000 0.287 182 T C 0.792 175.543 174.700 0.085 0.000 1.008 182 T CA -0.603 61.523 62.100 0.043 0.000 1.067 182 T CB 1.467 70.359 68.868 0.041 0.000 0.996 182 T HN 0.691 nan 8.240 nan 0.000 0.513 183 K N 1.199 121.640 120.400 0.068 0.000 2.113 183 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 183 K C 1.890 178.573 176.600 0.137 0.000 1.047 183 K CA 1.554 57.911 56.287 0.118 0.000 0.928 183 K CB -0.564 31.978 32.500 0.071 0.000 0.716 183 K HN 0.576 nan 8.250 nan 0.000 0.446 184 V N 1.409 121.373 119.914 0.082 0.000 2.233 184 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 184 V C 2.437 178.568 176.094 0.062 0.000 1.050 184 V CA 2.312 64.645 62.300 0.055 0.000 1.010 184 V CB -0.625 31.217 31.823 0.031 0.000 0.637 184 V HN 0.434 nan 8.190 nan 0.000 0.444 185 E N -0.263 119.991 120.200 0.091 0.000 2.058 185 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 185 E C 2.055 178.773 176.600 0.197 0.000 0.997 185 E CA 1.814 58.285 56.400 0.119 0.000 0.801 185 E CB -0.638 29.146 29.700 0.139 0.000 0.746 185 E HN 0.651 nan 8.360 nan 0.000 0.450 186 Y N 1.610 121.980 120.300 0.117 0.000 2.114 186 Y HA -0.160 4.390 4.550 -0.000 0.000 0.282 186 Y C 1.403 177.415 175.900 0.187 0.000 1.165 186 Y CA 2.259 60.464 58.100 0.175 0.000 1.148 186 Y CB -0.188 38.303 38.460 0.051 0.000 0.972 186 Y HN 0.138 nan 8.280 nan 0.000 0.504 187 E N 0.005 120.189 120.200 -0.027 0.000 2.438 187 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 187 E C 1.264 177.779 176.600 -0.142 0.000 1.110 187 E CA 0.006 56.328 56.400 -0.130 0.000 0.893 187 E CB -0.046 29.640 29.700 -0.023 0.000 0.990 187 E HN 0.480 nan 8.360 nan 0.000 0.490 188 R N 0.470 120.846 120.500 -0.208 0.000 2.468 188 R HA 0.134 4.474 4.340 -0.000 0.000 0.280 188 R C -0.150 175.668 176.300 -0.804 0.000 0.963 188 R CA 0.167 56.001 56.100 -0.443 0.000 1.083 188 R CB 0.422 30.440 30.300 -0.471 0.000 1.200 188 R HN 0.125 nan 8.270 nan 0.000 0.541 189 H N -1.796 117.240 119.070 -0.058 0.000 3.046 189 H HA 0.242 4.798 4.556 -0.000 0.000 0.361 189 H C -0.085 175.188 175.328 -0.092 0.000 1.235 189 H CA -0.818 55.154 56.048 -0.127 0.000 1.146 189 H CB 1.434 31.040 29.762 -0.261 0.000 1.859 189 H HN -0.122 nan 8.280 nan 0.000 0.548 190 N N 0.253 118.952 118.700 -0.001 0.000 2.517 190 N HA -0.011 4.729 4.740 -0.000 0.000 0.202 190 N C 0.342 175.855 175.510 0.005 0.000 1.042 190 N CA 0.082 53.147 53.050 0.025 0.000 0.952 190 N CB 0.856 39.345 38.487 0.003 0.000 1.211 190 N HN 0.218 nan 8.380 nan 0.000 0.458 191 L N 1.738 122.873 121.223 -0.148 0.000 2.290 191 L HA 0.250 4.590 4.340 -0.000 0.000 0.284 191 L C -1.336 175.310 176.870 -0.373 0.000 1.078 191 L CA -0.239 54.496 54.840 -0.176 0.000 0.815 191 L CB -0.025 41.953 42.059 -0.135 0.000 1.162 191 L HN 0.076 nan 8.230 nan 0.000 0.435 192 Y N 2.964 123.021 120.300 -0.406 0.000 2.350 192 Y HA 0.572 5.122 4.550 -0.000 0.000 0.338 192 Y C 0.129 175.911 175.900 -0.197 0.000 0.961 192 Y CA -0.675 57.239 58.100 -0.311 0.000 1.100 192 Y CB 2.125 40.273 38.460 -0.520 0.000 1.179 192 Y HN 0.497 nan 8.280 nan 0.000 0.454 193 T N 2.970 117.580 114.554 0.094 0.000 2.861 193 T HA 0.453 4.803 4.350 -0.000 0.000 0.287 193 T C -0.916 173.714 174.700 -0.118 0.000 1.003 193 T CA -0.714 61.381 62.100 -0.008 0.000 0.977 193 T CB 0.511 69.345 68.868 -0.055 0.000 0.996 193 T HN 0.743 nan 8.240 nan 0.000 0.448 194 c N 1.916 120.297 118.600 -0.364 0.000 2.351 194 c HA 0.796 5.366 4.570 -0.000 0.000 0.326 194 c C -0.074 173.804 174.090 -0.354 0.000 1.272 194 c CA -0.987 54.945 56.329 -0.661 0.000 1.650 194 c CB -0.001 41.827 42.510 -1.137 0.000 2.257 194 c HN 0.944 nan 8.230 nan 0.000 0.505 195 E N 1.754 121.776 120.200 -0.296 0.000 2.158 195 E HA 0.625 4.975 4.350 -0.000 0.000 0.271 195 E C -1.264 175.233 176.600 -0.172 0.000 0.911 195 E CA -0.403 55.889 56.400 -0.180 0.000 0.767 195 E CB 1.884 31.509 29.700 -0.124 0.000 1.120 195 E HN 0.704 nan 8.360 nan 0.000 0.405 196 V N 4.638 124.469 119.914 -0.139 0.000 2.448 196 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 196 V C -0.454 175.588 176.094 -0.086 0.000 1.025 196 V CA -0.723 61.498 62.300 -0.131 0.000 0.859 196 V CB 1.760 33.495 31.823 -0.146 0.000 0.988 196 V HN 0.437 nan 8.190 nan 0.000 0.431 197 V N 4.654 124.524 119.914 -0.074 0.000 2.495 197 V HA 0.619 4.739 4.120 -0.000 0.000 0.298 197 V C -0.758 175.336 176.094 -0.000 0.000 1.031 197 V CA -0.517 61.761 62.300 -0.037 0.000 0.871 197 V CB 1.690 33.485 31.823 -0.046 0.000 0.988 197 V HN 1.032 nan 8.190 nan 0.000 0.432 198 H N 2.455 121.470 119.070 -0.091 0.000 3.079 198 H HA 0.352 4.908 4.556 -0.000 0.000 0.356 198 H C 0.719 176.026 175.328 -0.035 0.000 1.221 198 H CA -0.646 55.353 56.048 -0.082 0.000 1.185 198 H CB 1.697 31.391 29.762 -0.113 0.000 1.882 198 H HN 0.402 nan 8.280 nan 0.000 0.543 199 K N 0.721 120.935 120.400 -0.310 0.000 2.163 199 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 199 K C 1.422 178.071 176.600 0.082 0.000 1.048 199 K CA 2.255 58.476 56.287 -0.109 0.000 0.928 199 K CB -0.444 31.954 32.500 -0.170 0.000 0.716 199 K HN 0.793 nan 8.250 nan 0.000 0.459 200 T N -2.404 112.324 114.554 0.290 0.000 3.113 200 T HA 0.015 4.365 4.350 -0.000 0.000 0.263 200 T C 0.804 175.572 174.700 0.114 0.000 1.143 200 T CA 0.165 62.396 62.100 0.219 0.000 1.090 200 T CB 0.160 69.178 68.868 0.251 0.000 0.922 200 T HN -0.006 nan 8.240 nan 0.000 0.521 201 S N -0.035 115.719 115.700 0.091 0.000 2.592 201 S HA 0.450 4.920 4.470 -0.000 0.000 0.275 201 S C 0.986 175.603 174.600 0.028 0.000 1.169 201 S CA -0.166 58.062 58.200 0.047 0.000 0.958 201 S CB 1.486 64.706 63.200 0.035 0.000 1.095 201 S HN 0.343 nan 8.310 nan 0.000 0.471 202 S N 2.968 118.678 115.700 0.016 0.000 2.356 202 S HA -0.028 4.442 4.470 -0.000 0.000 0.223 202 S C 0.971 175.570 174.600 -0.002 0.000 1.032 202 S CA 0.979 59.181 58.200 0.005 0.000 1.005 202 S CB -0.787 62.415 63.200 0.003 0.000 0.867 202 S HN 1.147 nan 8.310 nan 0.000 0.449 203 S N 3.702 119.402 115.700 -0.002 0.000 2.545 203 S HA 0.522 4.992 4.470 -0.000 0.000 0.275 203 S C -2.518 172.075 174.600 -0.012 0.000 1.299 203 S CA -1.504 56.691 58.200 -0.008 0.000 1.048 203 S CB 0.447 63.642 63.200 -0.008 0.000 0.938 203 S HN 0.315 nan 8.310 nan 0.000 0.496 204 P HA 0.218 nan 4.420 nan 0.000 0.275 204 P C -0.661 176.617 177.300 -0.037 0.000 1.228 204 P CA -0.566 62.516 63.100 -0.031 0.000 0.786 204 P CB 0.595 32.270 31.700 -0.042 0.000 0.927 205 V N 3.331 123.218 119.914 -0.046 0.000 2.488 205 V HA 0.109 4.229 4.120 -0.000 0.000 0.277 205 V C 0.454 176.507 176.094 -0.068 0.000 1.046 205 V CA -0.135 62.135 62.300 -0.049 0.000 0.986 205 V CB 1.215 33.007 31.823 -0.051 0.000 0.989 205 V HN 0.255 nan 8.190 nan 0.000 0.475 206 V N 5.947 125.826 119.914 -0.058 0.000 2.409 206 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 206 V C -0.198 175.861 176.094 -0.059 0.000 1.020 206 V CA -0.823 61.436 62.300 -0.068 0.000 0.848 206 V CB 1.776 33.566 31.823 -0.054 0.000 0.990 206 V HN 0.799 nan 8.190 nan 0.000 0.430 207 K N 2.963 123.318 120.400 -0.076 0.000 2.397 207 K HA 0.816 5.136 4.320 -0.000 0.000 0.253 207 K C -0.629 175.950 176.600 -0.034 0.000 0.932 207 K CA -0.239 56.017 56.287 -0.051 0.000 0.795 207 K CB 2.188 34.653 32.500 -0.059 0.000 1.159 207 K HN 0.915 nan 8.250 nan 0.000 0.424 208 S N 1.484 117.192 115.700 0.013 0.000 2.570 208 S HA 0.792 5.262 4.470 -0.000 0.000 0.270 208 S C -1.178 173.501 174.600 0.131 0.000 1.149 208 S CA -1.053 57.169 58.200 0.037 0.000 0.837 208 S CB 0.752 63.936 63.200 -0.027 0.000 1.124 208 S HN 0.452 nan 8.310 nan 0.000 0.465 209 F N -0.114 119.898 119.950 0.103 0.000 2.603 209 F HA 0.684 5.211 4.527 -0.000 0.000 0.317 209 F C -0.690 175.200 175.800 0.150 0.000 1.066 209 F CA -0.947 57.110 58.000 0.094 0.000 0.941 209 F CB 1.647 40.691 39.000 0.074 0.000 1.291 209 F HN 0.773 nan 8.300 nan 0.000 0.472 210 N N 3.257 122.135 118.700 0.297 0.000 2.476 210 N HA 0.278 5.018 4.740 -0.000 0.000 0.257 210 N C -0.333 175.364 175.510 0.311 0.000 0.970 210 N CA -0.562 52.600 53.050 0.188 0.000 0.938 210 N CB 1.225 39.776 38.487 0.106 0.000 1.144 210 N HN 0.843 nan 8.380 nan 0.000 0.500 211 R N 0.000 120.691 120.500 0.319 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.268 56.100 0.280 0.000 0.921 211 R CB 0.000 30.366 30.300 0.110 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535