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 1d2c_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGIPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VTSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPAFDKW VIEEANWLTL DKDVPAGDGF DAVICLGNSF AHLPDSKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVPGAGRD GAPGFSKFRL SYYPHCLASF DATA SEQUENCE TELVQEAFGG RCQHSVLGDF KPYRPGQAYV PCYFIHVLKK TG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.305 62.300 0.009 0.000 1.235 1 V CB 0.000 31.829 31.823 0.009 0.000 1.184 2 D N 1.757 122.165 120.400 0.013 0.000 2.225 2 D HA 0.800 5.440 4.640 0.000 0.000 0.249 2 D C -0.273 176.041 176.300 0.023 0.000 1.052 2 D CA 0.374 54.384 54.000 0.017 0.000 0.909 2 D CB 1.485 42.294 40.800 0.014 0.000 1.186 2 D HN 0.688 nan 8.370 nan 0.000 0.431 3 S N 0.507 116.227 115.700 0.034 0.000 2.564 3 S HA 0.573 5.043 4.470 0.000 0.000 0.274 3 S C -1.210 173.429 174.600 0.065 0.000 1.124 3 S CA -0.801 57.428 58.200 0.047 0.000 0.869 3 S CB 1.883 65.119 63.200 0.060 0.000 1.105 3 S HN 0.247 nan 8.310 nan 0.000 0.472 4 V N 2.126 122.080 119.914 0.067 0.000 2.581 4 V HA 0.548 4.668 4.120 0.000 0.000 0.303 4 V C -1.680 174.495 176.094 0.135 0.000 1.041 4 V CA -0.545 61.807 62.300 0.088 0.000 0.907 4 V CB 1.724 33.579 31.823 0.054 0.000 0.994 4 V HN 0.904 nan 8.190 nan 0.000 0.442 5 Y N 6.146 126.446 120.300 -0.001 0.000 2.349 5 Y HA 0.568 5.118 4.550 0.000 0.000 0.324 5 Y C 0.285 176.183 175.900 -0.005 0.000 1.005 5 Y CA -0.930 57.168 58.100 -0.003 0.000 1.240 5 Y CB 0.840 39.297 38.460 -0.004 0.000 1.117 5 Y HN 0.666 nan 8.280 nan 0.000 0.463 6 R N 2.461 123.030 120.500 0.114 0.000 2.598 6 R HA 0.456 4.796 4.340 0.000 0.000 0.279 6 R C 0.178 176.536 176.300 0.096 0.000 0.984 6 R CA -0.623 55.538 56.100 0.101 0.000 0.999 6 R CB 1.423 31.739 30.300 0.026 0.000 1.114 6 R HN 0.516 nan 8.270 nan 0.000 0.493 7 T N 0.721 115.328 114.554 0.088 0.000 2.622 7 T HA -0.166 4.185 4.350 0.000 0.000 0.266 7 T C 0.602 175.311 174.700 0.016 0.000 1.047 7 T CA 1.701 63.841 62.100 0.067 0.000 1.159 7 T CB -0.138 68.749 68.868 0.030 0.000 0.863 7 T HN 0.671 nan 8.240 nan 0.000 0.422 8 R N 0.065 120.557 120.500 -0.013 0.000 2.808 8 R HA 0.645 4.985 4.340 0.000 0.000 0.272 8 R C -0.842 175.435 176.300 -0.038 0.000 0.995 8 R CA -0.753 55.328 56.100 -0.032 0.000 0.917 8 R CB 1.282 31.560 30.300 -0.037 0.000 1.217 8 R HN -0.040 nan 8.270 nan 0.000 0.471 9 S N 1.106 116.781 115.700 -0.042 0.000 2.580 9 S HA 0.094 4.564 4.470 0.000 0.000 0.266 9 S C 0.112 174.696 174.600 -0.028 0.000 1.354 9 S CA -0.558 57.620 58.200 -0.036 0.000 1.008 9 S CB 0.228 63.406 63.200 -0.037 0.000 0.898 9 S HN 0.326 nan 8.310 nan 0.000 0.555 10 L N 2.359 123.575 121.223 -0.012 0.000 2.369 10 L HA 0.442 4.782 4.340 0.000 0.000 0.279 10 L C 1.388 178.257 176.870 -0.002 0.000 1.108 10 L CA 1.233 56.078 54.840 0.008 0.000 0.852 10 L CB -0.351 41.726 42.059 0.031 0.000 1.169 10 L HN 1.055 nan 8.230 nan 0.000 0.452 11 G N 2.620 111.416 108.800 -0.007 0.000 2.352 11 G HA2 -0.171 3.789 3.960 0.000 0.000 0.204 11 G HA3 -0.171 3.789 3.960 0.000 0.000 0.204 11 G C 0.152 175.036 174.900 -0.026 0.000 1.004 11 G CA -0.046 45.046 45.100 -0.014 0.000 0.648 11 G HN 0.760 nan 8.290 nan 0.000 0.491 12 V N 0.109 120.004 119.914 -0.032 0.000 2.953 12 V HA 0.922 5.042 4.120 0.000 0.000 0.304 12 V C 0.431 176.500 176.094 -0.042 0.000 1.073 12 V CA 0.390 62.669 62.300 -0.036 0.000 1.064 12 V CB 1.540 33.342 31.823 -0.035 0.000 1.047 12 V HN 1.928 nan 8.190 nan 0.000 0.478 13 A N 2.878 125.674 122.820 -0.040 0.000 2.387 13 A HA 1.053 5.373 4.320 0.000 0.000 0.303 13 A C -0.140 177.420 177.584 -0.040 0.000 1.145 13 A CA -0.468 51.543 52.037 -0.044 0.000 0.801 13 A CB 1.738 20.712 19.000 -0.043 0.000 1.342 13 A HN 2.486 nan 8.150 nan 0.000 0.440 14 A N 0.575 123.371 122.820 -0.040 0.000 2.459 14 A HA 0.641 4.961 4.320 0.000 0.000 0.296 14 A C -0.924 176.639 177.584 -0.034 0.000 1.039 14 A CA -0.579 51.437 52.037 -0.035 0.000 0.698 14 A CB 0.585 19.565 19.000 -0.034 0.000 1.261 14 A HN 0.782 nan 8.150 nan 0.000 0.405 15 E N 0.548 120.730 120.200 -0.031 0.000 2.502 15 E HA 0.366 4.716 4.350 0.000 0.000 0.261 15 E C 1.332 177.915 176.600 -0.027 0.000 0.974 15 E CA 1.936 58.319 56.400 -0.030 0.000 0.936 15 E CB 0.378 30.062 29.700 -0.027 0.000 0.926 15 E HN 1.728 nan 8.360 nan 0.000 0.459 16 G N 2.435 111.218 108.800 -0.028 0.000 2.268 16 G HA2 -0.275 3.685 3.960 0.000 0.000 0.240 16 G HA3 -0.275 3.685 3.960 0.000 0.000 0.240 16 G C 0.300 175.184 174.900 -0.026 0.000 1.010 16 G CA 0.165 45.250 45.100 -0.024 0.000 0.618 16 G HN 0.627 nan 8.290 nan 0.000 0.516 17 I N -0.817 119.734 120.570 -0.030 0.000 2.509 17 I HA 0.723 4.893 4.170 0.000 0.000 0.293 17 I C -2.307 173.786 176.117 -0.040 0.000 1.020 17 I CA -2.771 58.508 61.300 -0.034 0.000 1.088 17 I CB 1.718 39.696 38.000 -0.037 0.000 1.267 17 I HN -0.132 nan 8.210 nan 0.000 0.430 18 P HA 0.065 nan 4.420 nan 0.000 0.267 18 P C -0.786 176.479 177.300 -0.059 0.000 1.201 18 P CA 0.114 63.190 63.100 -0.041 0.000 0.775 18 P CB 0.391 32.072 31.700 -0.032 0.000 0.854 19 D N 1.043 121.409 120.400 -0.056 0.000 2.357 19 D HA 0.000 4.640 4.640 0.000 0.000 0.242 19 D C 1.364 177.593 176.300 -0.119 0.000 1.153 19 D CA -0.035 53.922 54.000 -0.073 0.000 0.918 19 D CB 0.483 41.254 40.800 -0.049 0.000 1.181 19 D HN 0.387 nan 8.370 nan 0.000 0.435 20 Q N 0.434 120.122 119.800 -0.186 0.000 2.114 20 Q HA -0.271 4.069 4.340 0.000 0.000 0.218 20 Q C 0.369 176.003 176.000 -0.610 0.000 1.064 20 Q CA 2.227 57.767 55.803 -0.437 0.000 0.926 20 Q CB -0.291 28.178 28.738 -0.447 0.000 1.067 20 Q HN 0.606 nan 8.270 nan 0.000 0.439 21 Y N -2.198 118.081 120.300 -0.036 0.000 2.713 21 Y HA 0.535 5.085 4.550 0.000 0.000 0.269 21 Y C 0.817 176.699 175.900 -0.030 0.000 1.106 21 Y CA 0.018 58.097 58.100 -0.034 0.000 1.174 21 Y CB 0.128 38.558 38.460 -0.049 0.000 1.186 21 Y HN 0.188 nan 8.280 nan 0.000 0.555 22 A N -0.256 122.597 122.820 0.055 0.000 2.019 22 A HA -0.201 4.119 4.320 0.000 0.000 0.219 22 A C 1.376 179.001 177.584 0.069 0.000 1.164 22 A CA 2.129 54.198 52.037 0.054 0.000 0.644 22 A CB -0.179 18.835 19.000 0.022 0.000 0.805 22 A HN 0.446 nan 8.150 nan 0.000 0.449 23 D N -1.342 119.093 120.400 0.058 0.000 2.501 23 D HA 0.335 4.975 4.640 0.000 0.000 0.226 23 D C 0.809 177.152 176.300 0.072 0.000 1.198 23 D CA 0.437 54.472 54.000 0.059 0.000 0.830 23 D CB -0.060 40.762 40.800 0.036 0.000 1.014 23 D HN 0.344 nan 8.370 nan 0.000 0.496 24 G N 0.554 109.410 108.800 0.094 0.000 2.594 24 G HA2 0.048 4.008 3.960 0.000 0.000 0.243 24 G HA3 0.048 4.008 3.960 0.000 0.000 0.243 24 G C 0.907 175.860 174.900 0.087 0.000 1.229 24 G CA -0.144 45.015 45.100 0.099 0.000 0.843 24 G HN 0.373 nan 8.290 nan 0.000 0.578 25 E N 0.161 120.412 120.200 0.085 0.000 2.204 25 E HA -0.051 4.299 4.350 0.000 0.000 0.195 25 E C 2.229 178.894 176.600 0.109 0.000 0.990 25 E CA 1.573 58.026 56.400 0.090 0.000 0.821 25 E CB -0.073 29.679 29.700 0.087 0.000 0.750 25 E HN 0.411 nan 8.360 nan 0.000 0.477 26 A N 1.316 124.199 122.820 0.105 0.000 1.874 26 A HA 0.190 4.510 4.320 0.000 0.000 0.214 26 A C 2.501 180.140 177.584 0.091 0.000 1.189 26 A CA 1.314 53.424 52.037 0.121 0.000 0.615 26 A CB -0.804 18.247 19.000 0.086 0.000 0.830 26 A HN 0.428 nan 8.150 nan 0.000 0.443 27 A N -0.425 122.440 122.820 0.075 0.000 1.969 27 A HA -0.086 4.234 4.320 0.000 0.000 0.218 27 A C 2.165 179.870 177.584 0.201 0.000 1.169 27 A CA 1.783 53.893 52.037 0.122 0.000 0.635 27 A CB -0.369 18.688 19.000 0.094 0.000 0.810 27 A HN 0.441 nan 8.150 nan 0.000 0.445 28 R N -0.888 119.691 120.500 0.132 0.000 2.082 28 R HA -0.081 4.259 4.340 0.000 0.000 0.228 28 R C 2.086 178.439 176.300 0.087 0.000 1.140 28 R CA 1.651 57.814 56.100 0.105 0.000 0.920 28 R CB -1.132 29.218 30.300 0.084 0.000 0.828 28 R HN 0.268 nan 8.270 nan 0.000 0.430 29 V N -0.098 119.873 119.914 0.095 0.000 2.469 29 V HA -0.232 3.888 4.120 0.000 0.000 0.251 29 V C 1.649 177.732 176.094 -0.018 0.000 1.064 29 V CA 2.005 64.360 62.300 0.092 0.000 1.066 29 V CB -0.378 31.565 31.823 0.201 0.000 0.667 29 V HN 0.601 nan 8.190 nan 0.000 0.461 30 W N 0.608 121.686 121.300 -0.369 0.000 2.363 30 W HA -0.205 4.455 4.660 0.000 0.000 0.296 30 W C 2.313 178.667 176.519 -0.274 0.000 1.212 30 W CA 1.854 58.783 57.345 -0.694 0.000 1.260 30 W CB -0.223 28.822 29.460 -0.692 0.000 1.131 30 W HN 0.269 nan 8.180 nan 0.000 0.530 31 Q N 0.062 119.745 119.800 -0.196 0.000 2.224 31 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 31 Q C 2.278 178.080 176.000 -0.330 0.000 0.970 31 Q CA 1.475 57.068 55.803 -0.350 0.000 0.865 31 Q CB -0.361 28.347 28.738 -0.049 0.000 0.922 31 Q HN 0.388 nan 8.270 nan 0.000 0.445 32 L N -0.805 120.308 121.223 -0.183 0.000 2.109 32 L HA -0.164 4.176 4.340 0.000 0.000 0.207 32 L C 2.164 178.958 176.870 -0.128 0.000 1.086 32 L CA 1.128 55.900 54.840 -0.113 0.000 0.760 32 L CB -0.441 41.611 42.059 -0.012 0.000 0.910 32 L HN 0.340 nan 8.230 nan 0.000 0.437 33 Y N 1.833 121.954 120.300 -0.299 0.000 2.060 33 Y HA -0.286 4.264 4.550 0.000 0.000 0.276 33 Y C 2.605 178.281 175.900 -0.374 0.000 1.127 33 Y CA 2.205 60.146 58.100 -0.266 0.000 1.104 33 Y CB -0.215 38.074 38.460 -0.285 0.000 0.983 33 Y HN 0.134 nan 8.280 nan 0.000 0.483 34 I N -0.414 119.656 120.570 -0.833 0.000 2.800 34 I HA -0.076 4.094 4.170 0.000 0.000 0.266 34 I C 2.010 177.722 176.117 -0.675 0.000 1.249 34 I CA 1.681 62.456 61.300 -0.875 0.000 1.458 34 I CB -0.908 36.487 38.000 -1.010 0.000 1.093 34 I HN 0.301 nan 8.210 nan 0.000 0.466 35 G N 0.986 109.452 108.800 -0.556 0.000 2.471 35 G HA2 -0.208 3.752 3.960 0.000 0.000 0.211 35 G HA3 -0.208 3.752 3.960 0.000 0.000 0.211 35 G C 1.177 175.889 174.900 -0.313 0.000 1.194 35 G CA 0.789 45.640 45.100 -0.414 0.000 0.816 35 G HN 0.439 nan 8.290 nan 0.000 0.545 36 D N 0.104 120.354 120.400 -0.250 0.000 2.280 36 D HA -0.075 4.565 4.640 0.000 0.000 0.206 36 D C 0.835 177.029 176.300 -0.176 0.000 0.988 36 D CA 0.807 54.713 54.000 -0.155 0.000 0.886 36 D CB -0.116 40.642 40.800 -0.071 0.000 0.914 36 D HN 0.181 nan 8.370 nan 0.000 0.473 37 T N -0.062 114.299 114.554 -0.322 0.000 3.316 37 T HA 0.231 4.581 4.350 0.000 0.000 0.341 37 T C 0.959 175.341 174.700 -0.531 0.000 1.397 37 T CA -0.393 61.491 62.100 -0.360 0.000 1.085 37 T CB 0.406 68.995 68.868 -0.465 0.000 1.160 37 T HN 0.305 nan 8.240 nan 0.000 0.694 38 R N 0.076 120.389 120.500 -0.313 0.000 2.725 38 R HA 0.101 4.441 4.340 0.000 0.000 0.207 38 R C 0.564 176.942 176.300 0.129 0.000 0.924 38 R CA -0.117 55.836 56.100 -0.246 0.000 1.098 38 R CB -0.116 30.097 30.300 -0.145 0.000 1.602 38 R HN 0.294 nan 8.270 nan 0.000 0.615 39 S N 3.286 119.091 115.700 0.175 0.000 3.800 39 S HA 0.007 4.477 4.470 0.000 0.000 0.174 39 S C 0.362 175.180 174.600 0.362 0.000 1.061 39 S CA -0.207 58.128 58.200 0.226 0.000 0.993 39 S CB -0.672 62.610 63.200 0.136 0.000 1.535 39 S HN 0.318 nan 8.310 nan 0.000 0.457 40 R N 1.361 122.160 120.500 0.498 0.000 2.587 40 R HA -0.049 4.291 4.340 0.000 0.000 0.268 40 R C -0.266 176.090 176.300 0.092 0.000 0.978 40 R CA 0.642 56.870 56.100 0.212 0.000 1.097 40 R CB 0.144 30.602 30.300 0.264 0.000 0.917 40 R HN 0.302 nan 8.270 nan 0.000 0.414 41 T N 3.319 117.893 114.554 0.033 0.000 2.909 41 T HA 0.262 4.612 4.350 0.000 0.000 0.289 41 T C 1.180 175.903 174.700 0.038 0.000 1.005 41 T CA 0.061 62.192 62.100 0.053 0.000 1.084 41 T CB 1.613 70.510 68.868 0.048 0.000 0.975 41 T HN 0.742 nan 8.240 nan 0.000 0.509 42 A N 2.441 125.267 122.820 0.010 0.000 1.902 42 A HA -0.077 4.243 4.320 0.000 0.000 0.217 42 A C 2.199 179.748 177.584 -0.058 0.000 1.181 42 A CA 1.368 53.390 52.037 -0.026 0.000 0.623 42 A CB -0.525 18.465 19.000 -0.017 0.000 0.818 42 A HN 0.735 nan 8.150 nan 0.000 0.443 43 E N -1.009 119.167 120.200 -0.041 0.000 2.085 43 E HA -0.192 4.158 4.350 0.000 0.000 0.194 43 E C 1.738 178.138 176.600 -0.333 0.000 0.994 43 E CA 1.496 57.834 56.400 -0.104 0.000 0.801 43 E CB -0.524 29.189 29.700 0.022 0.000 0.743 43 E HN 0.712 nan 8.360 nan 0.000 0.453 44 Y N 1.211 121.293 120.300 -0.363 0.000 2.184 44 Y HA -0.069 4.481 4.550 0.000 0.000 0.290 44 Y C 2.209 177.996 175.900 -0.190 0.000 1.129 44 Y CA 2.098 59.946 58.100 -0.420 0.000 1.144 44 Y CB -0.443 37.975 38.460 -0.071 0.000 0.995 44 Y HN -0.030 nan 8.280 nan 0.000 0.513 45 K N 0.127 120.291 120.400 -0.392 0.000 2.026 45 K HA -0.143 4.177 4.320 0.000 0.000 0.208 45 K C 2.253 178.681 176.600 -0.287 0.000 1.048 45 K CA 1.389 57.422 56.287 -0.423 0.000 0.929 45 K CB -0.432 31.928 32.500 -0.232 0.000 0.713 45 K HN 0.359 nan 8.250 nan 0.000 0.439 46 A N 0.347 123.049 122.820 -0.197 0.000 1.930 46 A HA -0.175 4.145 4.320 0.000 0.000 0.217 46 A C 1.909 179.398 177.584 -0.157 0.000 1.175 46 A CA 1.368 53.317 52.037 -0.146 0.000 0.627 46 A CB -0.971 17.970 19.000 -0.098 0.000 0.815 46 A HN 0.736 nan 8.150 nan 0.000 0.443 47 W N 0.305 121.388 121.300 -0.362 0.000 2.378 47 W HA -0.116 4.544 4.660 0.000 0.000 0.313 47 W C 1.690 178.074 176.519 -0.226 0.000 1.197 47 W CA 1.717 58.858 57.345 -0.339 0.000 1.304 47 W CB -0.446 28.627 29.460 -0.646 0.000 1.148 47 W HN 0.266 nan 8.180 nan 0.000 0.494 48 L N 0.498 121.410 121.223 -0.519 0.000 1.994 48 L HA -0.163 4.177 4.340 0.000 0.000 0.208 48 L C 2.317 178.858 176.870 -0.547 0.000 1.071 48 L CA 1.828 56.225 54.840 -0.739 0.000 0.745 48 L CB -1.462 40.390 42.059 -0.346 0.000 0.892 48 L HN 0.022 nan 8.230 nan 0.000 0.431 49 L N 0.031 121.038 121.223 -0.361 0.000 1.989 49 L HA -0.124 4.217 4.340 0.000 0.000 0.211 49 L C 2.605 179.373 176.870 -0.170 0.000 1.071 49 L CA 2.083 56.806 54.840 -0.195 0.000 0.749 49 L CB -2.197 39.794 42.059 -0.113 0.000 0.890 49 L HN 0.420 nan 8.230 nan 0.000 0.431 50 G N -0.568 108.102 108.800 -0.216 0.000 2.491 50 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 50 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 50 G C 1.714 176.505 174.900 -0.182 0.000 1.180 50 G CA 1.111 46.108 45.100 -0.171 0.000 0.774 50 G HN 0.369 nan 8.290 nan 0.000 0.562 51 L N 0.038 121.046 121.223 -0.357 0.000 2.013 51 L HA -0.093 4.247 4.340 0.000 0.000 0.212 51 L C 2.609 179.422 176.870 -0.095 0.000 1.073 51 L CA 1.584 56.251 54.840 -0.290 0.000 0.753 51 L CB -0.502 41.163 42.059 -0.657 0.000 0.890 51 L HN 0.112 nan 8.230 nan 0.000 0.432 52 L N -0.289 120.830 121.223 -0.173 0.000 2.017 52 L HA -0.166 4.174 4.340 0.000 0.000 0.208 52 L C 2.799 179.730 176.870 0.103 0.000 1.073 52 L CA 1.769 56.581 54.840 -0.046 0.000 0.745 52 L CB -1.406 40.573 42.059 -0.133 0.000 0.894 52 L HN 0.389 nan 8.230 nan 0.000 0.432 53 R N -0.638 119.908 120.500 0.077 0.000 2.062 53 R HA -0.189 4.151 4.340 0.000 0.000 0.231 53 R C 2.017 178.333 176.300 0.026 0.000 1.136 53 R CA 1.169 57.300 56.100 0.051 0.000 0.948 53 R CB -0.652 29.649 30.300 0.002 0.000 0.845 53 R HN 0.468 nan 8.270 nan 0.000 0.430 54 Q N 0.863 120.667 119.800 0.005 0.000 2.268 54 Q HA -0.221 4.119 4.340 0.000 0.000 0.210 54 Q C 0.598 176.507 176.000 -0.151 0.000 0.988 54 Q CA 1.792 57.559 55.803 -0.060 0.000 0.883 54 Q CB -0.011 28.695 28.738 -0.053 0.000 0.911 54 Q HN 0.542 nan 8.270 nan 0.000 0.430 55 H N -1.910 117.147 119.070 -0.022 0.000 2.652 55 H HA 0.292 4.848 4.556 0.000 0.000 0.274 55 H C 0.708 176.050 175.328 0.024 0.000 1.021 55 H CA 0.530 56.576 56.048 -0.003 0.000 1.187 55 H CB 1.088 30.844 29.762 -0.011 0.000 1.505 55 H HN 0.432 nan 8.280 nan 0.000 0.530 56 G N 0.736 109.601 108.800 0.110 0.000 2.249 56 G HA2 -0.336 3.624 3.960 0.000 0.000 0.273 56 G HA3 -0.336 3.624 3.960 0.000 0.000 0.273 56 G C 0.265 175.260 174.900 0.159 0.000 1.036 56 G CA 0.320 45.483 45.100 0.105 0.000 0.824 56 G HN 0.435 nan 8.290 nan 0.000 0.504 57 C N -1.145 118.268 119.300 0.188 0.000 2.700 57 C HA 0.606 5.066 4.460 0.000 0.000 0.397 57 C C 1.527 176.691 174.990 0.289 0.000 1.301 57 C CA 0.115 59.263 59.018 0.216 0.000 2.219 57 C CB 0.998 28.834 27.740 0.160 0.000 2.699 57 C HN 0.605 nan 8.230 nan 0.000 0.669 58 H N 0.018 119.235 119.070 0.245 0.000 1.719 58 H HA 0.162 4.718 4.556 0.000 0.000 0.154 58 H C 0.186 175.689 175.328 0.291 0.000 1.014 58 H CA 0.031 56.231 56.048 0.254 0.000 1.028 58 H CB 0.392 30.215 29.762 0.101 0.000 0.866 58 H HN 0.666 nan 8.280 nan 0.000 0.314 59 R N 2.306 123.043 120.500 0.396 0.000 2.221 59 R HA 0.492 4.832 4.340 0.000 0.000 0.327 59 R C -0.225 176.314 176.300 0.399 0.000 1.033 59 R CA -0.460 55.862 56.100 0.370 0.000 0.887 59 R CB 1.939 32.412 30.300 0.288 0.000 1.057 59 R HN 0.015 nan 8.270 nan 0.000 0.455 60 V N 2.191 122.285 119.914 0.299 0.000 2.735 60 V HA 0.582 4.702 4.120 0.000 0.000 0.310 60 V C -1.149 174.899 176.094 -0.076 0.000 1.061 60 V CA -1.268 61.103 62.300 0.118 0.000 0.913 60 V CB 1.867 33.655 31.823 -0.059 0.000 1.005 60 V HN 0.710 nan 8.190 nan 0.000 0.428 61 L N 3.904 124.876 121.223 -0.418 0.000 2.295 61 L HA 0.724 5.064 4.340 0.000 0.000 0.285 61 L C -0.587 176.146 176.870 -0.229 0.000 1.035 61 L CA 0.297 54.779 54.840 -0.597 0.000 0.806 61 L CB 1.360 42.658 42.059 -1.268 0.000 1.214 61 L HN 0.943 nan 8.230 nan 0.000 0.426 62 D N 3.463 123.813 120.400 -0.082 0.000 2.427 62 D HA 0.189 4.829 4.640 0.000 0.000 0.226 62 D C 0.672 177.021 176.300 0.082 0.000 1.076 62 D CA -0.280 53.736 54.000 0.028 0.000 0.849 62 D CB 1.490 42.347 40.800 0.095 0.000 1.052 62 D HN 0.413 nan 8.370 nan 0.000 0.515 63 V N 1.876 121.870 119.914 0.133 0.000 3.649 63 V HA 0.475 4.595 4.120 0.000 0.000 0.275 63 V C 0.882 177.240 176.094 0.441 0.000 1.281 63 V CA 0.602 63.074 62.300 0.288 0.000 1.143 63 V CB -0.198 31.833 31.823 0.348 0.000 0.892 63 V HN 0.508 nan 8.190 nan 0.000 0.441 64 A N -1.188 121.825 122.820 0.320 0.000 2.959 64 A HA 0.368 4.688 4.320 0.000 0.000 0.280 64 A C 1.304 179.015 177.584 0.212 0.000 0.953 64 A CA 0.409 52.641 52.037 0.324 0.000 1.047 64 A CB -0.403 18.822 19.000 0.374 0.000 1.147 64 A HN 0.431 nan 8.150 nan 0.000 0.489 65 C N -0.143 119.265 119.300 0.180 0.000 2.347 65 C HA 0.044 4.504 4.460 0.000 0.000 0.270 65 C C 2.303 177.392 174.990 0.165 0.000 1.145 65 C CA 2.542 61.664 59.018 0.173 0.000 1.802 65 C CB -1.204 26.623 27.740 0.145 0.000 2.084 65 C HN 2.057 nan 8.230 nan 0.000 0.446 66 G N -0.945 107.944 108.800 0.148 0.000 2.566 66 G HA2 -0.374 3.586 3.960 0.000 0.000 0.280 66 G HA3 -0.374 3.586 3.960 0.000 0.000 0.280 66 G C 0.852 175.837 174.900 0.142 0.000 1.225 66 G CA 1.516 46.701 45.100 0.142 0.000 0.966 66 G HN 1.425 nan 8.290 nan 0.000 0.560 67 T N -1.245 113.370 114.554 0.100 0.000 3.163 67 T HA 0.403 4.753 4.350 0.000 0.000 0.260 67 T C 2.322 177.129 174.700 0.179 0.000 1.156 67 T CA 1.586 63.761 62.100 0.125 0.000 1.072 67 T CB -0.133 68.703 68.868 -0.053 0.000 0.937 67 T HN 2.777 nan 8.240 nan 0.000 0.528 68 G N 0.653 109.572 108.800 0.198 0.000 2.131 68 G HA2 -0.312 3.648 3.960 0.000 0.000 0.223 68 G HA3 -0.312 3.648 3.960 0.000 0.000 0.223 68 G C 0.843 175.890 174.900 0.245 0.000 0.990 68 G CA 0.296 45.590 45.100 0.323 0.000 0.671 68 G HN 0.924 nan 8.290 nan 0.000 0.521 69 V N -1.256 118.738 119.914 0.133 0.000 2.255 69 V HA -0.146 3.974 4.120 0.000 0.000 0.247 69 V C 2.317 178.528 176.094 0.195 0.000 1.051 69 V CA 2.458 64.829 62.300 0.119 0.000 1.018 69 V CB -0.531 31.275 31.823 -0.028 0.000 0.641 69 V HN 0.324 nan 8.190 nan 0.000 0.445 70 D N 0.306 120.842 120.400 0.227 0.000 2.224 70 D HA -0.066 4.574 4.640 0.000 0.000 0.205 70 D C 2.384 178.715 176.300 0.051 0.000 0.965 70 D CA 1.575 55.697 54.000 0.204 0.000 0.852 70 D CB -0.045 40.896 40.800 0.235 0.000 0.947 70 D HN 0.504 nan 8.370 nan 0.000 0.494 71 S N 0.440 116.172 115.700 0.053 0.000 2.377 71 S HA 0.004 4.474 4.470 0.000 0.000 0.223 71 S C 2.155 176.516 174.600 -0.398 0.000 1.030 71 S CA 0.095 58.245 58.200 -0.084 0.000 0.970 71 S CB 0.065 63.389 63.200 0.206 0.000 0.830 71 S HN 0.177 nan 8.310 nan 0.000 0.473 72 I N 1.630 122.011 120.570 -0.316 0.000 2.264 72 I HA -0.231 3.939 4.170 0.000 0.000 0.248 72 I C 2.464 178.458 176.117 -0.206 0.000 1.111 72 I CA 1.208 62.288 61.300 -0.366 0.000 1.382 72 I CB -0.223 37.774 38.000 -0.005 0.000 1.060 72 I HN 0.343 nan 8.210 nan 0.000 0.418 73 M N 0.291 119.832 119.600 -0.098 0.000 2.159 73 M HA -0.210 4.270 4.480 0.000 0.000 0.263 73 M C 2.109 178.357 176.300 -0.087 0.000 1.063 73 M CA 1.857 57.120 55.300 -0.063 0.000 1.110 73 M CB 0.017 32.588 32.600 -0.049 0.000 1.374 73 M HN 0.209 nan 8.290 nan 0.000 0.411 74 L N -0.802 120.329 121.223 -0.152 0.000 2.240 74 L HA -0.105 4.235 4.340 0.000 0.000 0.211 74 L C 2.305 179.170 176.870 -0.008 0.000 1.106 74 L CA 0.327 55.112 54.840 -0.093 0.000 0.793 74 L CB -0.606 41.273 42.059 -0.299 0.000 0.927 74 L HN 0.171 nan 8.230 nan 0.000 0.446 75 V N 0.311 120.049 119.914 -0.294 0.000 2.270 75 V HA -0.248 3.872 4.120 0.000 0.000 0.245 75 V C 2.309 178.247 176.094 -0.260 0.000 1.043 75 V CA 1.797 63.822 62.300 -0.459 0.000 1.014 75 V CB -0.370 30.798 31.823 -1.090 0.000 0.645 75 V HN 0.466 nan 8.190 nan 0.000 0.447 76 E N -0.288 119.827 120.200 -0.141 0.000 2.268 76 E HA -0.164 4.186 4.350 0.000 0.000 0.195 76 E C 1.569 178.165 176.600 -0.006 0.000 0.995 76 E CA 0.695 57.107 56.400 0.020 0.000 0.836 76 E CB -0.048 29.706 29.700 0.090 0.000 0.763 76 E HN 0.529 nan 8.360 nan 0.000 0.491 77 E N -0.210 119.990 120.200 -0.001 0.000 2.403 77 E HA 0.045 4.395 4.350 0.000 0.000 0.187 77 E C 0.993 177.473 176.600 -0.200 0.000 1.073 77 E CA 0.372 56.758 56.400 -0.023 0.000 0.888 77 E CB 0.599 30.378 29.700 0.131 0.000 1.035 77 E HN 0.400 nan 8.360 nan 0.000 0.471 78 G N 0.953 109.658 108.800 -0.159 0.000 2.179 78 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 78 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 78 G C 0.220 174.936 174.900 -0.306 0.000 0.977 78 G CA 0.118 45.079 45.100 -0.232 0.000 0.641 78 G HN 0.251 nan 8.290 nan 0.000 0.533 79 F N 1.193 121.022 119.950 -0.201 0.000 2.444 79 F HA 0.533 5.060 4.527 0.000 0.000 0.331 79 F C 1.304 177.062 175.800 -0.069 0.000 1.167 79 F CA 0.367 58.240 58.000 -0.211 0.000 1.262 79 F CB 1.240 40.121 39.000 -0.199 0.000 1.196 79 F HN 0.074 nan 8.300 nan 0.000 0.583 80 S N 2.671 118.525 115.700 0.257 0.000 2.543 80 S HA 0.458 4.928 4.470 0.000 0.000 0.299 80 S C -0.896 173.839 174.600 0.225 0.000 1.125 80 S CA -0.765 57.566 58.200 0.219 0.000 1.098 80 S CB -0.278 63.077 63.200 0.258 0.000 1.063 80 S HN 0.603 nan 8.310 nan 0.000 0.493 81 V N 3.717 123.725 119.914 0.156 0.000 2.472 81 V HA 0.878 4.998 4.120 0.000 0.000 0.290 81 V C -0.030 176.257 176.094 0.321 0.000 1.037 81 V CA -0.117 62.285 62.300 0.171 0.000 0.908 81 V CB 1.341 33.170 31.823 0.011 0.000 0.985 81 V HN 0.817 nan 8.190 nan 0.000 0.454 82 T N 3.184 117.904 114.554 0.275 0.000 2.791 82 T HA 0.634 4.984 4.350 0.000 0.000 0.288 82 T C -0.209 174.600 174.700 0.182 0.000 0.999 82 T CA -0.303 61.954 62.100 0.262 0.000 0.952 82 T CB 0.878 69.912 68.868 0.278 0.000 0.938 82 T HN 0.961 nan 8.240 nan 0.000 0.444 83 S N 3.064 118.891 115.700 0.213 0.000 2.475 83 S HA 0.784 5.254 4.470 0.000 0.000 0.298 83 S C -0.043 174.597 174.600 0.066 0.000 1.119 83 S CA -0.748 57.554 58.200 0.171 0.000 1.085 83 S CB 1.399 64.787 63.200 0.313 0.000 1.028 83 S HN 1.268 nan 8.310 nan 0.000 0.489 84 V N -0.302 119.656 119.914 0.075 0.000 2.971 84 V HA 0.852 4.972 4.120 0.000 0.000 0.309 84 V C -1.436 174.691 176.094 0.055 0.000 1.130 84 V CA -0.683 61.646 62.300 0.049 0.000 0.964 84 V CB 2.260 34.117 31.823 0.056 0.000 1.029 84 V HN 0.770 nan 8.190 nan 0.000 0.427 85 D N 1.607 122.013 120.400 0.010 0.000 2.596 85 D HA 0.788 5.428 4.640 0.000 0.000 0.262 85 D C 0.311 176.564 176.300 -0.077 0.000 1.210 85 D CA 0.131 54.117 54.000 -0.023 0.000 0.873 85 D CB 2.693 43.504 40.800 0.018 0.000 1.408 85 D HN 0.851 nan 8.370 nan 0.000 0.441 86 A N 0.446 123.180 122.820 -0.144 0.000 2.140 86 A HA 0.168 4.488 4.320 0.000 0.000 0.209 86 A C 0.817 178.342 177.584 -0.099 0.000 1.181 86 A CA 0.310 52.258 52.037 -0.148 0.000 0.824 86 A CB 0.154 19.006 19.000 -0.247 0.000 0.879 86 A HN 0.230 nan 8.150 nan 0.000 0.480 87 S N 0.410 116.067 115.700 -0.071 0.000 2.430 87 S HA 0.252 4.722 4.470 0.000 0.000 0.289 87 S C 0.092 174.688 174.600 -0.006 0.000 1.143 87 S CA -0.555 57.624 58.200 -0.035 0.000 1.067 87 S CB 0.415 63.616 63.200 0.001 0.000 0.964 87 S HN 0.308 nan 8.310 nan 0.000 0.485 88 D N 4.224 124.611 120.400 -0.022 0.000 2.183 88 D HA -0.011 4.629 4.640 0.000 0.000 0.203 88 D C 1.631 177.927 176.300 -0.007 0.000 0.969 88 D CA 0.976 54.962 54.000 -0.024 0.000 0.842 88 D CB 0.157 40.932 40.800 -0.041 0.000 0.957 88 D HN 0.619 nan 8.370 nan 0.000 0.484 89 K N -0.172 120.240 120.400 0.021 0.000 2.103 89 K HA -0.042 4.278 4.320 0.000 0.000 0.207 89 K C 2.039 178.755 176.600 0.193 0.000 1.048 89 K CA 0.877 57.211 56.287 0.079 0.000 0.930 89 K CB 0.051 32.603 32.500 0.086 0.000 0.716 89 K HN 0.182 nan 8.250 nan 0.000 0.444 90 M N -0.335 119.405 119.600 0.234 0.000 2.394 90 M HA -0.057 4.423 4.480 0.000 0.000 0.266 90 M C 1.797 178.225 176.300 0.214 0.000 1.098 90 M CA 0.457 55.952 55.300 0.324 0.000 1.149 90 M CB 0.013 32.781 32.600 0.280 0.000 1.369 90 M HN 0.056 nan 8.290 nan 0.000 0.450 91 L N 1.546 122.826 121.223 0.094 0.000 2.131 91 L HA -0.166 4.174 4.340 0.000 0.000 0.210 91 L C 2.433 179.298 176.870 -0.008 0.000 1.092 91 L CA 1.779 56.640 54.840 0.035 0.000 0.759 91 L CB -0.910 41.143 42.059 -0.010 0.000 0.903 91 L HN 0.284 nan 8.230 nan 0.000 0.435 92 K N -1.486 118.872 120.400 -0.071 0.000 2.160 92 K HA -0.256 4.064 4.320 0.000 0.000 0.206 92 K C 1.981 178.473 176.600 -0.179 0.000 1.047 92 K CA 1.762 57.942 56.287 -0.178 0.000 0.930 92 K CB -0.329 31.993 32.500 -0.297 0.000 0.720 92 K HN 0.286 nan 8.250 nan 0.000 0.450 93 Y N 0.466 120.778 120.300 0.020 0.000 2.337 93 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 93 Y C 2.537 178.474 175.900 0.062 0.000 1.123 93 Y CA 0.961 59.079 58.100 0.030 0.000 1.201 93 Y CB -0.382 38.084 38.460 0.010 0.000 1.011 93 Y HN 0.206 nan 8.280 nan 0.000 0.545 94 A N -0.159 122.776 122.820 0.192 0.000 1.873 94 A HA -0.107 4.213 4.320 0.000 0.000 0.215 94 A C 2.070 179.669 177.584 0.025 0.000 1.186 94 A CA 1.229 53.352 52.037 0.144 0.000 0.616 94 A CB -0.871 18.150 19.000 0.035 0.000 0.823 94 A HN 0.285 nan 8.150 nan 0.000 0.442 95 L N 0.090 121.288 121.223 -0.042 0.000 2.042 95 L HA -0.167 4.173 4.340 0.000 0.000 0.210 95 L C 2.329 179.251 176.870 0.087 0.000 1.076 95 L CA 2.166 56.981 54.840 -0.042 0.000 0.749 95 L CB -1.188 40.830 42.059 -0.069 0.000 0.893 95 L HN 0.463 nan 8.230 nan 0.000 0.432 96 K N -0.839 119.619 120.400 0.096 0.000 2.026 96 K HA -0.179 4.141 4.320 0.000 0.000 0.208 96 K C 2.064 178.809 176.600 0.242 0.000 1.048 96 K CA 1.027 57.407 56.287 0.156 0.000 0.929 96 K CB 0.120 32.691 32.500 0.117 0.000 0.713 96 K HN 0.157 nan 8.250 nan 0.000 0.439 97 E N 0.615 120.967 120.200 0.254 0.000 2.038 97 E HA -0.233 4.117 4.350 0.000 0.000 0.195 97 E C 2.046 178.880 176.600 0.389 0.000 1.000 97 E CA 1.213 57.801 56.400 0.315 0.000 0.803 97 E CB -0.158 29.796 29.700 0.422 0.000 0.750 97 E HN 0.249 nan 8.360 nan 0.000 0.448 98 R N 0.011 120.789 120.500 0.464 0.000 2.096 98 R HA -0.178 4.162 4.340 0.000 0.000 0.240 98 R C 2.412 178.927 176.300 0.358 0.000 1.139 98 R CA 1.849 58.270 56.100 0.536 0.000 0.952 98 R CB -0.596 29.868 30.300 0.272 0.000 0.854 98 R HN 0.369 nan 8.270 nan 0.000 0.436 99 W N 1.711 123.089 121.300 0.129 0.000 2.338 99 W HA -0.224 4.436 4.660 0.000 0.000 0.304 99 W C 1.202 177.759 176.519 0.064 0.000 1.212 99 W CA 2.031 59.424 57.345 0.079 0.000 1.264 99 W CB -0.454 29.031 29.460 0.040 0.000 1.142 99 W HN 0.294 nan 8.180 nan 0.000 0.512 100 N N 0.015 118.765 118.700 0.084 0.000 2.058 100 N HA -0.175 4.565 4.740 0.000 0.000 0.191 100 N C 1.368 176.781 175.510 -0.160 0.000 1.037 100 N CA 1.458 54.483 53.050 -0.042 0.000 0.848 100 N CB -0.356 38.157 38.487 0.043 0.000 1.021 100 N HN 0.033 nan 8.380 nan 0.000 0.422 101 R N 1.305 121.712 120.500 -0.155 0.000 2.449 101 R HA 0.122 4.462 4.340 0.000 0.000 0.262 101 R C 1.484 177.704 176.300 -0.134 0.000 1.006 101 R CA -0.142 55.782 56.100 -0.292 0.000 1.104 101 R CB 0.061 29.889 30.300 -0.787 0.000 1.206 101 R HN 0.336 nan 8.270 nan 0.000 0.538 102 R N 0.987 121.418 120.500 -0.114 0.000 2.193 102 R HA -0.105 4.235 4.340 0.000 0.000 0.229 102 R C 0.814 177.075 176.300 -0.064 0.000 1.110 102 R CA 1.165 57.228 56.100 -0.060 0.000 0.988 102 R CB 0.062 30.199 30.300 -0.271 0.000 0.871 102 R HN -0.119 nan 8.270 nan 0.000 0.458 103 K N 1.373 121.700 120.400 -0.122 0.000 2.362 103 K HA 0.031 4.351 4.320 0.000 0.000 0.200 103 K C -0.059 176.528 176.600 -0.022 0.000 1.046 103 K CA 0.732 56.969 56.287 -0.084 0.000 0.952 103 K CB -0.039 32.397 32.500 -0.106 0.000 0.753 103 K HN 0.473 nan 8.250 nan 0.000 0.466 104 E N 0.823 121.029 120.200 0.011 0.000 2.194 104 E HA 0.057 4.407 4.350 0.000 0.000 0.284 104 E C -1.866 174.826 176.600 0.153 0.000 1.035 104 E CA -1.852 54.594 56.400 0.077 0.000 0.836 104 E CB 1.003 30.755 29.700 0.088 0.000 1.070 104 E HN -0.119 nan 8.360 nan 0.000 0.401 105 P HA -0.304 nan 4.420 nan 0.000 0.216 105 P C 1.073 178.449 177.300 0.128 0.000 1.157 105 P CA 1.610 64.769 63.100 0.098 0.000 0.880 105 P CB 0.183 31.922 31.700 0.064 0.000 0.791 106 A N -1.721 121.187 122.820 0.147 0.000 1.940 106 A HA -0.182 4.138 4.320 0.000 0.000 0.219 106 A C 1.882 179.486 177.584 0.033 0.000 1.176 106 A CA 1.532 53.617 52.037 0.080 0.000 0.631 106 A CB -1.704 17.331 19.000 0.058 0.000 0.814 106 A HN 0.118 nan 8.150 nan 0.000 0.446 107 F N -0.620 119.385 119.950 0.092 0.000 2.615 107 F HA 0.044 4.571 4.527 0.000 0.000 0.297 107 F C 1.824 177.760 175.800 0.226 0.000 1.124 107 F CA 1.033 59.148 58.000 0.192 0.000 1.451 107 F CB -0.211 38.889 39.000 0.166 0.000 1.103 107 F HN 0.326 nan 8.300 nan 0.000 0.569 108 D N -0.134 120.430 120.400 0.272 0.000 2.317 108 D HA -0.065 4.575 4.640 0.000 0.000 0.211 108 D C 1.549 177.950 176.300 0.168 0.000 0.966 108 D CA 0.860 54.973 54.000 0.188 0.000 0.876 108 D CB 0.140 41.013 40.800 0.121 0.000 0.927 108 D HN -0.008 nan 8.370 nan 0.000 0.519 109 K N -0.425 120.075 120.400 0.167 0.000 2.372 109 K HA 0.047 4.367 4.320 0.000 0.000 0.200 109 K C -0.146 176.582 176.600 0.214 0.000 1.022 109 K CA -0.456 55.921 56.287 0.150 0.000 1.125 109 K CB 0.313 32.879 32.500 0.109 0.000 0.855 109 K HN 0.194 nan 8.250 nan 0.000 0.524 110 W N 2.552 123.855 121.300 0.004 0.000 2.345 110 W HA 0.185 4.845 4.660 0.000 0.000 0.308 110 W C -0.642 175.900 176.519 0.039 0.000 1.273 110 W CA -0.978 56.358 57.345 -0.016 0.000 1.243 110 W CB 0.443 29.846 29.460 -0.094 0.000 1.260 110 W HN -0.336 nan 8.180 nan 0.000 0.509 111 V N 9.459 129.511 119.914 0.229 0.000 2.350 111 V HA 0.315 4.435 4.120 0.000 0.000 0.276 111 V C 0.184 176.191 176.094 -0.145 0.000 1.028 111 V CA -0.676 61.641 62.300 0.027 0.000 0.860 111 V CB 0.738 32.632 31.823 0.118 0.000 0.990 111 V HN 0.312 nan 8.190 nan 0.000 0.453 112 I N 5.103 125.502 120.570 -0.284 0.000 2.406 112 I HA 0.602 4.772 4.170 0.000 0.000 0.290 112 I C -0.179 175.856 176.117 -0.135 0.000 0.999 112 I CA -0.300 60.819 61.300 -0.301 0.000 1.124 112 I CB 1.722 39.416 38.000 -0.510 0.000 1.289 112 I HN 0.507 nan 8.210 nan 0.000 0.441 113 E N 4.389 124.549 120.200 -0.068 0.000 2.446 113 E HA 0.434 4.784 4.350 0.000 0.000 0.276 113 E C -1.333 175.254 176.600 -0.022 0.000 0.969 113 E CA -0.852 55.529 56.400 -0.033 0.000 0.800 113 E CB 2.096 31.799 29.700 0.004 0.000 1.341 113 E HN 0.449 nan 8.360 nan 0.000 0.460 114 E N 0.281 120.469 120.200 -0.019 0.000 2.197 114 E HA 0.661 5.011 4.350 0.000 0.000 0.281 114 E C -0.872 175.721 176.600 -0.010 0.000 0.995 114 E CA -0.515 55.871 56.400 -0.023 0.000 0.808 114 E CB 1.643 31.324 29.700 -0.031 0.000 1.093 114 E HN 0.464 nan 8.360 nan 0.000 0.394 115 A N 3.658 126.467 122.820 -0.018 0.000 2.609 115 A HA 0.602 4.922 4.320 0.000 0.000 0.291 115 A C -1.356 176.197 177.584 -0.052 0.000 1.096 115 A CA -0.795 51.241 52.037 -0.002 0.000 0.684 115 A CB 1.664 20.692 19.000 0.046 0.000 1.282 115 A HN 0.661 nan 8.150 nan 0.000 0.412 116 N N 0.055 118.741 118.700 -0.024 0.000 2.258 116 N HA 0.428 5.168 4.740 0.000 0.000 0.299 116 N C 0.392 175.953 175.510 0.085 0.000 1.047 116 N CA -0.742 52.262 53.050 -0.075 0.000 0.814 116 N CB 0.826 39.284 38.487 -0.048 0.000 1.413 116 N HN 0.655 nan 8.380 nan 0.000 0.478 117 W N 2.183 123.524 121.300 0.069 0.000 2.338 117 W HA -0.130 4.530 4.660 0.000 0.000 0.304 117 W C 1.417 177.981 176.519 0.075 0.000 1.212 117 W CA 0.226 57.626 57.345 0.090 0.000 1.264 117 W CB -0.829 28.715 29.460 0.140 0.000 1.142 117 W HN 0.544 nan 8.180 nan 0.000 0.512 118 L N 0.062 121.453 121.223 0.281 0.000 2.187 118 L HA -0.157 4.183 4.340 0.000 0.000 0.213 118 L C 1.997 178.941 176.870 0.123 0.000 1.100 118 L CA 2.393 57.338 54.840 0.176 0.000 0.765 118 L CB -2.040 40.090 42.059 0.120 0.000 0.904 118 L HN 0.080 nan 8.230 nan 0.000 0.437 119 T N -5.781 108.840 114.554 0.111 0.000 3.170 119 T HA 0.157 4.507 4.350 0.000 0.000 0.288 119 T C 1.486 176.242 174.700 0.092 0.000 0.992 119 T CA -0.292 61.857 62.100 0.082 0.000 0.909 119 T CB -0.091 68.809 68.868 0.053 0.000 1.133 119 T HN -0.042 nan 8.240 nan 0.000 0.530 120 L N 3.805 125.108 121.223 0.133 0.000 2.010 120 L HA -0.218 4.122 4.340 0.000 0.000 0.219 120 L C 2.137 179.074 176.870 0.111 0.000 1.077 120 L CA 2.821 57.746 54.840 0.142 0.000 0.773 120 L CB -0.903 41.274 42.059 0.197 0.000 0.892 120 L HN 0.577 nan 8.230 nan 0.000 0.436 121 D N -0.986 119.471 120.400 0.095 0.000 2.203 121 D HA -0.320 4.320 4.640 0.000 0.000 0.199 121 D C 1.943 178.285 176.300 0.070 0.000 0.997 121 D CA 1.998 56.044 54.000 0.077 0.000 0.863 121 D CB -0.410 40.424 40.800 0.057 0.000 0.928 121 D HN 0.600 nan 8.370 nan 0.000 0.458 122 K N -0.669 119.770 120.400 0.064 0.000 2.353 122 K HA 0.022 4.342 4.320 0.000 0.000 0.195 122 K C 0.532 177.164 176.600 0.054 0.000 1.031 122 K CA 0.140 56.459 56.287 0.052 0.000 1.079 122 K CB 0.476 33.001 32.500 0.041 0.000 0.857 122 K HN -0.053 nan 8.250 nan 0.000 0.535 123 D N 0.810 121.249 120.400 0.065 0.000 2.277 123 D HA 0.042 4.682 4.640 0.000 0.000 0.209 123 D C 0.096 176.442 176.300 0.076 0.000 0.970 123 D CA 0.538 54.574 54.000 0.061 0.000 0.874 123 D CB 0.749 41.584 40.800 0.058 0.000 0.982 123 D HN -0.031 nan 8.370 nan 0.000 0.504 124 V N 2.523 122.499 119.914 0.102 0.000 2.487 124 V HA 0.301 4.421 4.120 0.000 0.000 0.298 124 V C -2.451 173.731 176.094 0.146 0.000 1.028 124 V CA -1.696 60.685 62.300 0.136 0.000 0.860 124 V CB 1.887 33.814 31.823 0.174 0.000 0.991 124 V HN -0.116 nan 8.190 nan 0.000 0.427 125 P HA 0.289 nan 4.420 nan 0.000 0.271 125 P C 0.643 177.996 177.300 0.089 0.000 1.380 125 P CA -0.099 63.055 63.100 0.090 0.000 0.992 125 P CB 1.100 32.835 31.700 0.059 0.000 1.230 126 A N 3.732 126.610 122.820 0.096 0.000 1.933 126 A HA 0.197 4.517 4.320 0.000 0.000 0.218 126 A C 1.699 179.212 177.584 -0.119 0.000 1.175 126 A CA 1.762 53.829 52.037 0.051 0.000 0.628 126 A CB -1.385 17.682 19.000 0.111 0.000 0.814 126 A HN 0.618 nan 8.150 nan 0.000 0.444 127 G N -0.834 107.933 108.800 -0.054 0.000 2.595 127 G HA2 -0.377 3.583 3.960 0.000 0.000 0.297 127 G HA3 -0.377 3.583 3.960 0.000 0.000 0.297 127 G C 0.600 175.462 174.900 -0.063 0.000 1.181 127 G CA 0.646 45.705 45.100 -0.069 0.000 0.963 127 G HN 0.351 nan 8.290 nan 0.000 0.541 128 D N 2.940 123.285 120.400 -0.093 0.000 2.350 128 D HA 0.447 5.087 4.640 0.000 0.000 0.213 128 D C 1.334 177.601 176.300 -0.054 0.000 1.031 128 D CA 2.257 56.223 54.000 -0.057 0.000 0.861 128 D CB 0.304 41.074 40.800 -0.051 0.000 0.926 128 D HN 1.613 nan 8.370 nan 0.000 0.520 129 G N -0.545 108.182 108.800 -0.121 0.000 2.422 129 G HA2 -0.060 3.900 3.960 0.000 0.000 0.607 129 G HA3 -0.060 3.900 3.960 0.000 0.000 0.607 129 G C -1.042 173.730 174.900 -0.212 0.000 1.270 129 G CA -0.979 44.087 45.100 -0.057 0.000 0.992 129 G HN 0.074 nan 8.290 nan 0.000 0.499 130 F N -0.296 119.694 119.950 0.068 0.000 2.611 130 F HA 0.587 5.114 4.527 0.000 0.000 0.324 130 F C 1.058 176.903 175.800 0.075 0.000 1.061 130 F CA -0.472 57.572 58.000 0.074 0.000 0.954 130 F CB 1.933 40.977 39.000 0.074 0.000 1.301 130 F HN 0.428 nan 8.300 nan 0.000 0.482 131 D N 0.677 121.258 120.400 0.301 0.000 2.107 131 D HA 0.141 4.781 4.640 0.000 0.000 0.204 131 D C 0.206 176.598 176.300 0.152 0.000 0.978 131 D CA 1.174 55.291 54.000 0.195 0.000 0.852 131 D CB -0.133 40.783 40.800 0.194 0.000 1.008 131 D HN 0.384 nan 8.370 nan 0.000 0.458 132 A N 0.450 123.346 122.820 0.127 0.000 2.355 132 A HA 0.592 4.912 4.320 0.000 0.000 0.317 132 A C -0.800 176.793 177.584 0.016 0.000 1.094 132 A CA -0.525 51.535 52.037 0.037 0.000 0.764 132 A CB 1.750 20.719 19.000 -0.052 0.000 1.230 132 A HN -0.036 nan 8.150 nan 0.000 0.448 133 V N 3.504 123.425 119.914 0.012 0.000 2.459 133 V HA 0.601 4.721 4.120 0.000 0.000 0.295 133 V C -0.210 175.876 176.094 -0.013 0.000 1.029 133 V CA -0.318 61.959 62.300 -0.038 0.000 0.874 133 V CB 1.306 33.126 31.823 -0.005 0.000 0.985 133 V HN 0.849 nan 8.190 nan 0.000 0.438 134 I N 1.629 122.188 120.570 -0.019 0.000 2.582 134 I HA 0.737 4.907 4.170 0.000 0.000 0.292 134 I C -0.768 175.384 176.117 0.058 0.000 1.066 134 I CA -0.363 60.953 61.300 0.028 0.000 1.053 134 I CB 2.061 40.075 38.000 0.024 0.000 1.241 134 I HN 0.596 nan 8.210 nan 0.000 0.421 135 C N 7.797 127.138 119.300 0.070 0.000 3.328 135 C HA 0.630 5.090 4.460 0.000 0.000 0.230 135 C C -0.684 174.349 174.990 0.071 0.000 1.232 135 C CA -0.297 58.774 59.018 0.089 0.000 1.431 135 C CB -0.442 27.309 27.740 0.019 0.000 1.818 135 C HN 0.685 nan 8.230 nan 0.000 0.484 136 L N 2.092 123.334 121.223 0.033 0.000 2.331 136 L HA 0.822 5.162 4.340 0.000 0.000 0.268 136 L C 1.320 178.053 176.870 -0.228 0.000 1.015 136 L CA 0.800 55.561 54.840 -0.133 0.000 0.807 136 L CB 0.674 42.594 42.059 -0.231 0.000 1.293 136 L HN 0.799 nan 8.230 nan 0.000 0.451 137 G N 1.580 110.068 108.800 -0.519 0.000 2.142 137 G HA2 -0.283 3.677 3.960 0.000 0.000 0.225 137 G HA3 -0.283 3.677 3.960 0.000 0.000 0.225 137 G C 0.592 175.526 174.900 0.058 0.000 1.015 137 G CA 0.542 45.450 45.100 -0.319 0.000 0.716 137 G HN 0.921 nan 8.290 nan 0.000 0.508 138 N N -1.184 117.596 118.700 0.134 0.000 2.725 138 N HA -0.205 4.536 4.740 0.000 0.000 0.249 138 N C 1.272 176.854 175.510 0.120 0.000 1.103 138 N CA 1.835 55.022 53.050 0.229 0.000 0.707 138 N CB -1.224 37.461 38.487 0.330 0.000 1.043 138 N HN 0.598 nan 8.380 nan 0.000 0.553 139 S N -1.146 114.605 115.700 0.084 0.000 2.436 139 S HA 0.065 4.535 4.470 0.000 0.000 0.228 139 S C 1.190 175.916 174.600 0.210 0.000 1.014 139 S CA 0.606 58.811 58.200 0.009 0.000 0.950 139 S CB -0.202 63.150 63.200 0.253 0.000 0.784 139 S HN 0.509 nan 8.310 nan 0.000 0.504 140 F N 2.626 122.634 119.950 0.096 0.000 2.293 140 F HA 0.034 4.561 4.527 0.000 0.000 0.300 140 F C 2.114 178.026 175.800 0.187 0.000 1.086 140 F CA 0.706 58.721 58.000 0.024 0.000 1.375 140 F CB -0.400 38.463 39.000 -0.228 0.000 1.045 140 F HN 0.189 nan 8.300 nan 0.000 0.516 141 A N -1.042 121.928 122.820 0.251 0.000 2.178 141 A HA -0.185 4.135 4.320 0.000 0.000 0.218 141 A C 1.738 179.543 177.584 0.369 0.000 1.157 141 A CA 1.565 53.828 52.037 0.376 0.000 0.689 141 A CB -1.304 18.014 19.000 0.529 0.000 0.787 141 A HN 0.677 nan 8.150 nan 0.000 0.465 142 H N -1.859 117.390 119.070 0.298 0.000 2.428 142 H HA 0.062 4.618 4.556 0.000 0.000 0.296 142 H C 0.515 175.882 175.328 0.065 0.000 1.062 142 H CA 0.101 56.240 56.048 0.152 0.000 1.350 142 H CB 0.051 29.895 29.762 0.137 0.000 1.403 142 H HN 0.410 nan 8.280 nan 0.000 0.533 143 L N 4.612 125.933 121.223 0.164 0.000 2.638 143 L HA 0.075 4.415 4.340 0.000 0.000 0.273 143 L C -2.132 174.805 176.870 0.112 0.000 1.147 143 L CA -1.660 53.221 54.840 0.068 0.000 0.941 143 L CB 0.177 42.199 42.059 -0.061 0.000 1.251 143 L HN -0.041 nan 8.230 nan 0.000 0.479 144 P HA 0.096 nan 4.420 nan 0.000 0.275 144 P C -1.193 176.151 177.300 0.074 0.000 1.266 144 P CA -0.372 62.790 63.100 0.103 0.000 0.793 144 P CB 0.627 32.351 31.700 0.040 0.000 1.074 145 D N -0.728 119.633 120.400 -0.064 0.000 2.462 145 D HA 0.210 4.850 4.640 0.000 0.000 0.249 145 D C 0.614 176.906 176.300 -0.013 0.000 1.117 145 D CA -0.379 53.475 54.000 -0.243 0.000 0.900 145 D CB 0.151 40.646 40.800 -0.509 0.000 1.039 145 D HN 0.018 nan 8.370 nan 0.000 0.516 146 S N 2.538 118.230 115.700 -0.012 0.000 2.395 146 S HA -0.028 4.442 4.470 0.000 0.000 0.225 146 S C 1.606 176.215 174.600 0.015 0.000 1.027 146 S CA 0.434 58.654 58.200 0.032 0.000 0.965 146 S CB 0.194 63.403 63.200 0.015 0.000 0.812 146 S HN 0.443 nan 8.310 nan 0.000 0.482 147 K N 0.514 120.900 120.400 -0.022 0.000 2.525 147 K HA 0.112 4.432 4.320 0.000 0.000 0.192 147 K C 1.524 178.110 176.600 -0.024 0.000 1.029 147 K CA 0.515 56.788 56.287 -0.025 0.000 1.029 147 K CB 0.035 32.514 32.500 -0.035 0.000 0.814 147 K HN 0.467 nan 8.250 nan 0.000 0.503 148 G N 2.029 110.822 108.800 -0.012 0.000 3.079 148 G HA2 -0.301 3.659 3.960 0.000 0.000 0.214 148 G HA3 -0.301 3.659 3.960 0.000 0.000 0.214 148 G C -0.081 174.808 174.900 -0.018 0.000 1.335 148 G CA 0.249 45.349 45.100 -0.000 0.000 0.822 148 G HN 0.506 nan 8.290 nan 0.000 0.545 149 D N 1.360 121.734 120.400 -0.043 0.000 2.398 149 D HA 0.454 5.094 4.640 0.000 0.000 0.247 149 D C 0.748 176.969 176.300 -0.132 0.000 1.227 149 D CA -0.264 53.704 54.000 -0.052 0.000 0.980 149 D CB 0.139 40.917 40.800 -0.036 0.000 1.106 149 D HN 0.513 nan 8.370 nan 0.000 0.493 150 Q N -0.046 119.669 119.800 -0.143 0.000 2.399 150 Q HA 0.128 4.468 4.340 0.000 0.000 0.307 150 Q C 0.902 176.815 176.000 -0.144 0.000 0.933 150 Q CA -0.332 55.294 55.803 -0.294 0.000 0.995 150 Q CB -0.045 28.589 28.738 -0.174 0.000 1.191 150 Q HN 0.480 nan 8.270 nan 0.000 0.426 151 S N 0.814 116.453 115.700 -0.102 0.000 2.351 151 S HA -0.259 4.211 4.470 0.000 0.000 0.220 151 S C 1.611 176.215 174.600 0.008 0.000 1.035 151 S CA 1.227 59.408 58.200 -0.032 0.000 1.031 151 S CB -0.219 62.965 63.200 -0.027 0.000 0.928 151 S HN 0.471 nan 8.310 nan 0.000 0.433 152 E N 0.601 120.793 120.200 -0.013 0.000 2.130 152 E HA -0.216 4.134 4.350 0.000 0.000 0.196 152 E C 2.173 178.900 176.600 0.211 0.000 0.998 152 E CA 1.523 57.967 56.400 0.072 0.000 0.806 152 E CB -0.247 29.481 29.700 0.047 0.000 0.738 152 E HN 0.573 nan 8.360 nan 0.000 0.459 153 H N 0.326 119.430 119.070 0.057 0.000 2.293 153 H HA -0.030 4.527 4.556 0.000 0.000 0.300 153 H C 2.100 177.530 175.328 0.171 0.000 1.082 153 H CA 1.319 57.469 56.048 0.170 0.000 1.308 153 H CB -0.198 29.652 29.762 0.148 0.000 1.375 153 H HN 0.086 nan 8.280 nan 0.000 0.495 154 R N -0.216 120.405 120.500 0.202 0.000 2.120 154 R HA -0.094 4.246 4.340 0.000 0.000 0.234 154 R C 2.176 178.513 176.300 0.061 0.000 1.123 154 R CA 0.934 57.082 56.100 0.081 0.000 0.975 154 R CB -0.330 29.991 30.300 0.035 0.000 0.866 154 R HN 0.145 nan 8.270 nan 0.000 0.446 155 L N 0.787 122.067 121.223 0.095 0.000 2.027 155 L HA -0.017 4.323 4.340 0.000 0.000 0.206 155 L C 2.246 179.181 176.870 0.109 0.000 1.074 155 L CA 1.857 56.746 54.840 0.082 0.000 0.745 155 L CB -0.748 41.364 42.059 0.088 0.000 0.898 155 L HN 0.112 nan 8.230 nan 0.000 0.433 156 A N -0.834 122.104 122.820 0.196 0.000 1.902 156 A HA -0.155 4.165 4.320 0.000 0.000 0.217 156 A C 2.138 179.769 177.584 0.079 0.000 1.181 156 A CA 1.754 53.943 52.037 0.255 0.000 0.623 156 A CB -0.858 18.418 19.000 0.461 0.000 0.818 156 A HN 0.407 nan 8.150 nan 0.000 0.443 157 L N 0.010 121.230 121.223 -0.005 0.000 2.141 157 L HA -0.104 4.236 4.340 0.000 0.000 0.209 157 L C 2.346 179.076 176.870 -0.233 0.000 1.094 157 L CA 2.139 56.827 54.840 -0.254 0.000 0.763 157 L CB -0.751 41.097 42.059 -0.352 0.000 0.908 157 L HN 0.538 nan 8.230 nan 0.000 0.437 158 K N -0.411 119.904 120.400 -0.140 0.000 2.025 158 K HA -0.163 4.157 4.320 0.000 0.000 0.207 158 K C 1.828 178.349 176.600 -0.132 0.000 1.049 158 K CA 1.707 57.901 56.287 -0.156 0.000 0.933 158 K CB -0.048 32.403 32.500 -0.082 0.000 0.714 158 K HN 0.387 nan 8.250 nan 0.000 0.438 159 N N 0.595 119.266 118.700 -0.049 0.000 2.120 159 N HA -0.111 4.629 4.740 0.000 0.000 0.188 159 N C 1.923 177.418 175.510 -0.025 0.000 1.024 159 N CA 1.364 54.412 53.050 -0.003 0.000 0.852 159 N CB -0.047 38.484 38.487 0.073 0.000 1.003 159 N HN 0.158 nan 8.380 nan 0.000 0.424 160 I N 0.898 121.425 120.570 -0.072 0.000 2.226 160 I HA -0.250 3.920 4.170 0.000 0.000 0.245 160 I C 2.362 178.395 176.117 -0.140 0.000 1.100 160 I CA 0.819 62.057 61.300 -0.105 0.000 1.374 160 I CB -0.358 37.508 38.000 -0.223 0.000 1.057 160 I HN 0.187 nan 8.210 nan 0.000 0.413 161 A N -0.238 122.409 122.820 -0.288 0.000 2.019 161 A HA -0.178 4.142 4.320 0.000 0.000 0.219 161 A C 2.442 179.881 177.584 -0.241 0.000 1.164 161 A CA 1.823 53.566 52.037 -0.490 0.000 0.644 161 A CB -0.589 17.757 19.000 -1.090 0.000 0.805 161 A HN 0.360 nan 8.150 nan 0.000 0.449 162 S N -0.267 115.350 115.700 -0.137 0.000 2.383 162 S HA -0.143 4.327 4.470 0.000 0.000 0.229 162 S C 1.824 176.459 174.600 0.058 0.000 1.030 162 S CA 1.640 59.821 58.200 -0.032 0.000 1.002 162 S CB -0.301 62.896 63.200 -0.004 0.000 0.829 162 S HN 0.559 nan 8.310 nan 0.000 0.467 163 M N 1.043 120.705 119.600 0.104 0.000 2.619 163 M HA 0.119 4.599 4.480 0.000 0.000 0.251 163 M C 0.228 176.710 176.300 0.303 0.000 1.106 163 M CA 0.425 55.878 55.300 0.256 0.000 1.086 163 M CB -0.993 31.769 32.600 0.271 0.000 1.465 163 M HN -0.022 nan 8.290 nan 0.000 0.506 164 V N 3.280 123.310 119.914 0.192 0.000 2.427 164 V HA 0.173 4.293 4.120 0.000 0.000 0.268 164 V C 0.907 177.112 176.094 0.186 0.000 1.046 164 V CA -0.763 61.668 62.300 0.218 0.000 0.970 164 V CB 0.430 32.408 31.823 0.259 0.000 1.001 164 V HN 0.390 nan 8.190 nan 0.000 0.476 165 R N 6.516 127.118 120.500 0.170 0.000 2.641 165 R HA 0.224 4.564 4.340 0.000 0.000 0.269 165 R C -2.603 173.766 176.300 0.115 0.000 1.074 165 R CA -1.373 54.795 56.100 0.114 0.000 1.133 165 R CB 0.584 30.933 30.300 0.082 0.000 1.029 165 R HN 0.363 nan 8.270 nan 0.000 0.488 166 P HA 0.009 nan 4.420 nan 0.000 0.262 166 P C 0.236 177.583 177.300 0.077 0.000 1.182 166 P CA 1.326 64.478 63.100 0.087 0.000 0.761 166 P CB 0.480 32.219 31.700 0.066 0.000 0.795 167 G N 1.772 110.615 108.800 0.073 0.000 2.184 167 G HA2 -0.182 3.778 3.960 0.000 0.000 0.264 167 G HA3 -0.182 3.778 3.960 0.000 0.000 0.264 167 G C 0.642 175.588 174.900 0.077 0.000 0.975 167 G CA -0.028 45.112 45.100 0.066 0.000 0.642 167 G HN 0.886 nan 8.290 nan 0.000 0.536 168 G N -1.165 107.688 108.800 0.087 0.000 2.563 168 G HA2 0.679 4.639 3.960 0.000 0.000 0.283 168 G HA3 0.679 4.639 3.960 0.000 0.000 0.283 168 G C -0.592 174.341 174.900 0.055 0.000 1.309 168 G CA -0.473 44.683 45.100 0.093 0.000 1.022 168 G HN 0.620 nan 8.290 nan 0.000 0.501 169 L N -1.222 120.028 121.223 0.044 0.000 2.323 169 L HA 0.722 5.062 4.340 0.000 0.000 0.265 169 L C -0.895 176.010 176.870 0.059 0.000 1.012 169 L CA -0.856 53.977 54.840 -0.012 0.000 0.820 169 L CB 2.102 44.090 42.059 -0.118 0.000 1.334 169 L HN 0.429 nan 8.230 nan 0.000 0.427 170 L N 2.441 123.701 121.223 0.062 0.000 2.441 170 L HA 0.676 5.016 4.340 0.000 0.000 0.270 170 L C -1.521 175.406 176.870 0.094 0.000 0.973 170 L CA -0.261 54.654 54.840 0.125 0.000 0.842 170 L CB 1.871 44.112 42.059 0.302 0.000 1.239 170 L HN 0.238 nan 8.230 nan 0.000 0.406 171 V N 6.969 126.938 119.914 0.092 0.000 2.304 171 V HA 0.522 4.642 4.120 0.000 0.000 0.278 171 V C -0.200 175.987 176.094 0.154 0.000 1.018 171 V CA -0.319 62.073 62.300 0.152 0.000 0.814 171 V CB 1.191 33.121 31.823 0.179 0.000 1.021 171 V HN 0.721 nan 8.190 nan 0.000 0.440 172 I N 4.654 125.325 120.570 0.169 0.000 2.647 172 I HA 0.701 4.871 4.170 0.000 0.000 0.295 172 I C -1.261 174.945 176.117 0.149 0.000 1.078 172 I CA -0.277 61.094 61.300 0.119 0.000 1.048 172 I CB 2.405 40.431 38.000 0.044 0.000 1.239 172 I HN 0.764 nan 8.210 nan 0.000 0.421 173 D N 5.442 125.888 120.400 0.075 0.000 2.585 173 D HA 0.555 5.195 4.640 0.000 0.000 0.254 173 D C -1.357 174.923 176.300 -0.033 0.000 1.067 173 D CA -0.210 53.812 54.000 0.035 0.000 1.090 173 D CB 1.409 42.274 40.800 0.107 0.000 1.408 173 D HN 0.655 nan 8.370 nan 0.000 0.554 174 H N -2.423 116.638 119.070 -0.015 0.000 3.064 174 H HA 0.556 5.112 4.556 0.000 0.000 0.352 174 H C -0.947 174.393 175.328 0.019 0.000 1.260 174 H CA -0.969 55.063 56.048 -0.027 0.000 1.160 174 H CB 1.421 31.009 29.762 -0.290 0.000 1.879 174 H HN 0.447 nan 8.280 nan 0.000 0.544 175 R N 0.660 121.162 120.500 0.003 0.000 2.726 175 R HA 0.060 4.400 4.340 0.000 0.000 0.272 175 R C 0.091 176.180 176.300 -0.351 0.000 1.097 175 R CA -0.222 55.548 56.100 -0.550 0.000 1.198 175 R CB 0.325 30.062 30.300 -0.938 0.000 1.114 175 R HN 0.807 nan 8.270 nan 0.000 0.550 176 N N 1.898 120.331 118.700 -0.444 0.000 2.739 176 N HA -0.028 4.712 4.740 0.000 0.000 0.266 176 N C -0.261 175.181 175.510 -0.112 0.000 1.168 176 N CA -0.131 52.872 53.050 -0.077 0.000 1.055 176 N CB 0.200 38.534 38.487 -0.255 0.000 1.393 176 N HN 0.529 nan 8.380 nan 0.000 0.514 177 Y N 1.028 121.421 120.300 0.155 0.000 2.561 177 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 177 Y C 1.312 177.252 175.900 0.067 0.000 1.141 177 Y CA 0.430 58.567 58.100 0.061 0.000 1.303 177 Y CB 0.186 38.645 38.460 -0.000 0.000 1.015 177 Y HN 0.520 nan 8.280 nan 0.000 0.547 178 D N -1.398 119.140 120.400 0.230 0.000 2.144 178 D HA -0.217 4.423 4.640 0.000 0.000 0.200 178 D C 1.701 178.095 176.300 0.156 0.000 0.978 178 D CA 1.323 55.427 54.000 0.173 0.000 0.833 178 D CB -0.252 40.662 40.800 0.189 0.000 0.961 178 D HN 0.415 nan 8.370 nan 0.000 0.470 179 Y N 0.542 120.860 120.300 0.029 0.000 2.269 179 Y HA 0.095 4.645 4.550 0.000 0.000 0.294 179 Y C 1.748 177.628 175.900 -0.033 0.000 1.120 179 Y CA 0.748 58.835 58.100 -0.021 0.000 1.159 179 Y CB -0.172 38.242 38.460 -0.077 0.000 1.024 179 Y HN -0.105 nan 8.280 nan 0.000 0.532 180 I N -0.318 120.332 120.570 0.134 0.000 2.226 180 I HA -0.293 3.877 4.170 0.000 0.000 0.245 180 I C 1.932 178.021 176.117 -0.048 0.000 1.100 180 I CA 0.904 62.222 61.300 0.030 0.000 1.374 180 I CB -0.364 37.702 38.000 0.110 0.000 1.057 180 I HN 0.238 nan 8.210 nan 0.000 0.413 181 L N -0.022 121.209 121.223 0.013 0.000 2.131 181 L HA -0.164 4.176 4.340 0.000 0.000 0.210 181 L C 2.439 179.266 176.870 -0.071 0.000 1.092 181 L CA 1.710 56.540 54.840 -0.016 0.000 0.759 181 L CB -0.945 41.121 42.059 0.011 0.000 0.903 181 L HN 0.142 nan 8.230 nan 0.000 0.435 182 S N -2.277 113.353 115.700 -0.117 0.000 2.528 182 S HA 0.005 4.475 4.470 0.000 0.000 0.219 182 S C 1.702 176.174 174.600 -0.213 0.000 0.985 182 S CA 0.794 58.910 58.200 -0.140 0.000 0.914 182 S CB 0.174 63.303 63.200 -0.119 0.000 0.776 182 S HN 0.424 nan 8.310 nan 0.000 0.526 183 T N -0.053 114.309 114.554 -0.320 0.000 3.000 183 T HA 0.356 4.706 4.350 0.000 0.000 0.248 183 T C 1.550 176.132 174.700 -0.196 0.000 1.034 183 T CA 0.690 62.589 62.100 -0.334 0.000 1.060 183 T CB 0.289 68.777 68.868 -0.634 0.000 0.983 183 T HN 0.474 nan 8.240 nan 0.000 0.482 184 G N 0.868 109.573 108.800 -0.158 0.000 2.179 184 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 184 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 184 G C 0.221 175.074 174.900 -0.079 0.000 0.977 184 G CA 0.164 45.209 45.100 -0.093 0.000 0.641 184 G HN 0.597 nan 8.290 nan 0.000 0.533 185 C N 0.754 119.994 119.300 -0.099 0.000 2.441 185 C HA 0.840 5.300 4.460 0.000 0.000 0.318 185 C C 0.600 175.596 174.990 0.011 0.000 1.222 185 C CA -0.094 58.895 59.018 -0.049 0.000 1.474 185 C CB 1.387 29.102 27.740 -0.042 0.000 2.125 185 C HN 1.199 nan 8.230 nan 0.000 0.479 186 A N 5.114 127.933 122.820 -0.001 0.000 2.394 186 A HA 0.649 4.969 4.320 0.000 0.000 0.333 186 A C -2.374 175.195 177.584 -0.025 0.000 1.397 186 A CA -1.057 50.977 52.037 -0.005 0.000 0.884 186 A CB -0.155 18.811 19.000 -0.056 0.000 1.147 186 A HN 0.728 nan 8.150 nan 0.000 0.505 187 P HA 0.109 nan 4.420 nan 0.000 0.260 187 P C -2.550 174.737 177.300 -0.022 0.000 1.172 187 P CA -0.223 62.868 63.100 -0.015 0.000 0.760 187 P CB 0.089 31.771 31.700 -0.031 0.000 0.773 188 P HA 0.157 nan 4.420 nan 0.000 0.279 188 P C 0.924 178.264 177.300 0.066 0.000 1.276 188 P CA 0.048 63.175 63.100 0.045 0.000 0.801 188 P CB 0.434 32.161 31.700 0.046 0.000 1.127 189 G N -0.274 108.596 108.800 0.116 0.000 2.205 189 G HA2 -0.292 3.668 3.960 0.000 0.000 0.269 189 G HA3 -0.292 3.668 3.960 0.000 0.000 0.269 189 G C 0.196 175.144 174.900 0.081 0.000 0.977 189 G CA 0.334 45.499 45.100 0.108 0.000 0.652 189 G HN 0.603 nan 8.290 nan 0.000 0.539 190 K N 0.928 121.362 120.400 0.058 0.000 2.183 190 K HA 0.312 4.632 4.320 0.000 0.000 0.272 190 K C -0.273 176.372 176.600 0.075 0.000 1.113 190 K CA -0.375 55.923 56.287 0.020 0.000 0.949 190 K CB 0.382 32.848 32.500 -0.057 0.000 1.365 190 K HN 0.222 nan 8.250 nan 0.000 0.420 191 N N 2.387 121.145 118.700 0.095 0.000 2.284 191 N HA 0.349 5.089 4.740 0.000 0.000 0.289 191 N C 0.201 175.705 175.510 -0.009 0.000 1.179 191 N CA -0.650 52.487 53.050 0.144 0.000 0.774 191 N CB 1.484 40.074 38.487 0.171 0.000 1.548 191 N HN 0.423 nan 8.380 nan 0.000 0.473 192 I N -1.560 118.884 120.570 -0.211 0.000 4.312 192 I HA 0.284 4.454 4.170 0.000 0.000 0.324 192 I C 0.441 176.302 176.117 -0.427 0.000 1.298 192 I CA -0.052 61.021 61.300 -0.378 0.000 1.231 192 I CB 0.130 37.696 38.000 -0.725 0.000 1.152 192 I HN 0.311 nan 8.210 nan 0.000 0.421 193 Y N 0.880 120.936 120.300 -0.406 0.000 2.269 193 Y HA 0.213 4.763 4.550 0.000 0.000 0.294 193 Y C 0.131 175.546 175.900 -0.808 0.000 1.120 193 Y CA 0.774 58.423 58.100 -0.750 0.000 1.159 193 Y CB 0.172 38.087 38.460 -0.908 0.000 1.024 193 Y HN 0.047 nan 8.280 nan 0.000 0.532 194 Y N -0.186 120.152 120.300 0.062 0.000 2.457 194 Y HA 0.298 4.848 4.550 0.000 0.000 0.343 194 Y C -0.310 175.622 175.900 0.053 0.000 0.994 194 Y CA -1.885 56.256 58.100 0.069 0.000 1.031 194 Y CB 1.311 39.794 38.460 0.038 0.000 1.246 194 Y HN -0.348 nan 8.280 nan 0.000 0.449 195 K N 2.068 122.582 120.400 0.189 0.000 2.349 195 K HA 0.279 4.599 4.320 0.000 0.000 0.288 195 K C -0.435 176.238 176.600 0.121 0.000 1.058 195 K CA 0.084 56.446 56.287 0.124 0.000 0.953 195 K CB 0.604 33.160 32.500 0.093 0.000 0.997 195 K HN 0.652 nan 8.250 nan 0.000 0.477 196 S N 3.595 119.361 115.700 0.109 0.000 2.465 196 S HA 0.085 4.555 4.470 0.000 0.000 0.279 196 S C 0.177 174.825 174.600 0.079 0.000 1.201 196 S CA -0.650 57.609 58.200 0.099 0.000 1.053 196 S CB 0.725 64.002 63.200 0.129 0.000 0.953 196 S HN 0.557 nan 8.310 nan 0.000 0.488 197 D N 2.193 122.629 120.400 0.061 0.000 2.354 197 D HA 0.114 4.754 4.640 0.000 0.000 0.209 197 D C 0.068 176.401 176.300 0.055 0.000 1.015 197 D CA 0.154 54.184 54.000 0.050 0.000 0.867 197 D CB 0.282 41.101 40.800 0.032 0.000 0.933 197 D HN 0.262 nan 8.370 nan 0.000 0.520 198 L N 0.687 121.954 121.223 0.072 0.000 2.379 198 L HA 0.261 4.601 4.340 0.000 0.000 0.269 198 L C 0.249 177.187 176.870 0.113 0.000 1.084 198 L CA 0.124 55.017 54.840 0.088 0.000 0.802 198 L CB 1.710 43.837 42.059 0.113 0.000 1.175 198 L HN -0.294 nan 8.230 nan 0.000 0.448 199 T N 4.273 118.894 114.554 0.112 0.000 2.824 199 T HA 0.664 5.014 4.350 0.000 0.000 0.280 199 T C -0.702 174.098 174.700 0.167 0.000 0.995 199 T CA -0.703 61.474 62.100 0.129 0.000 1.009 199 T CB 1.035 69.973 68.868 0.117 0.000 0.955 199 T HN 0.628 nan 8.240 nan 0.000 0.452 200 K N 1.180 121.681 120.400 0.168 0.000 2.555 200 K HA 0.696 5.016 4.320 0.000 0.000 0.279 200 K C -1.874 174.801 176.600 0.124 0.000 0.986 200 K CA -1.035 55.360 56.287 0.181 0.000 0.880 200 K CB 1.990 34.627 32.500 0.229 0.000 1.474 200 K HN 0.458 nan 8.250 nan 0.000 0.433 201 D N 0.725 121.180 120.400 0.092 0.000 2.340 201 D HA 0.542 5.182 4.640 0.000 0.000 0.240 201 D C -1.039 175.240 176.300 -0.036 0.000 1.001 201 D CA -0.699 53.317 54.000 0.026 0.000 0.888 201 D CB 1.364 42.170 40.800 0.011 0.000 1.310 201 D HN 0.567 nan 8.370 nan 0.000 0.474 202 I N 2.070 122.590 120.570 -0.082 0.000 2.478 202 I HA 0.207 4.377 4.170 0.000 0.000 0.287 202 I C -0.491 175.536 176.117 -0.150 0.000 1.042 202 I CA -0.658 60.531 61.300 -0.184 0.000 1.067 202 I CB 2.192 40.058 38.000 -0.223 0.000 1.233 202 I HN 0.267 nan 8.210 nan 0.000 0.431 203 T N 4.344 118.798 114.554 -0.167 0.000 2.733 203 T HA 0.280 4.630 4.350 0.000 0.000 0.294 203 T C 0.085 174.711 174.700 -0.123 0.000 0.956 203 T CA -0.149 61.881 62.100 -0.116 0.000 0.987 203 T CB 0.761 69.573 68.868 -0.093 0.000 0.920 203 T HN 0.453 nan 8.240 nan 0.000 0.470 204 T N 3.716 118.217 114.554 -0.089 0.000 2.744 204 T HA 0.430 4.780 4.350 0.000 0.000 0.291 204 T C 0.028 174.702 174.700 -0.043 0.000 0.957 204 T CA -0.558 61.503 62.100 -0.064 0.000 1.002 204 T CB 0.742 69.581 68.868 -0.049 0.000 0.919 204 T HN 0.411 nan 8.240 nan 0.000 0.468 205 S N 2.397 118.079 115.700 -0.029 0.000 2.473 205 S HA 0.623 5.093 4.470 0.000 0.000 0.307 205 S C -0.343 174.249 174.600 -0.012 0.000 1.094 205 S CA -0.758 57.429 58.200 -0.023 0.000 1.070 205 S CB 1.378 64.565 63.200 -0.022 0.000 1.019 205 S HN 0.495 nan 8.310 nan 0.000 0.480 206 V N 3.865 123.768 119.914 -0.018 0.000 2.487 206 V HA 0.464 4.584 4.120 0.000 0.000 0.298 206 V C -0.686 175.398 176.094 -0.017 0.000 1.028 206 V CA -0.748 61.539 62.300 -0.022 0.000 0.860 206 V CB 1.498 33.303 31.823 -0.030 0.000 0.991 206 V HN 0.745 nan 8.190 nan 0.000 0.427 207 L N 4.695 125.914 121.223 -0.007 0.000 2.265 207 L HA 0.634 4.974 4.340 0.000 0.000 0.289 207 L C 0.185 177.070 176.870 0.025 0.000 1.033 207 L CA 0.664 55.515 54.840 0.018 0.000 0.814 207 L CB 1.595 43.689 42.059 0.059 0.000 1.203 207 L HN 0.685 nan 8.230 nan 0.000 0.423 208 T N 4.927 119.485 114.554 0.007 0.000 2.801 208 T HA 0.414 4.764 4.350 0.000 0.000 0.306 208 T C 0.518 175.215 174.700 -0.006 0.000 1.020 208 T CA -0.345 61.756 62.100 0.002 0.000 0.948 208 T CB 0.693 69.552 68.868 -0.014 0.000 0.962 208 T HN 0.390 nan 8.240 nan 0.000 0.465 209 V N 4.460 124.367 119.914 -0.012 0.000 3.960 209 V HA -0.014 4.106 4.120 0.000 0.000 0.274 209 V C 1.994 178.062 176.094 -0.043 0.000 0.973 209 V CA 0.025 62.283 62.300 -0.069 0.000 0.981 209 V CB -0.118 31.608 31.823 -0.161 0.000 1.222 209 V HN 0.881 nan 8.190 nan 0.000 0.437 210 N N 0.734 119.405 118.700 -0.048 0.000 2.155 210 N HA -0.299 4.441 4.740 0.000 0.000 0.183 210 N C 1.290 176.788 175.510 -0.020 0.000 0.905 210 N CA 2.612 55.643 53.050 -0.031 0.000 0.890 210 N CB -0.210 38.260 38.487 -0.029 0.000 1.046 210 N HN 0.801 nan 8.380 nan 0.000 0.818 211 N N -0.958 117.733 118.700 -0.014 0.000 2.110 211 N HA 0.033 4.773 4.740 0.000 0.000 0.230 211 N C -1.620 173.887 175.510 -0.004 0.000 1.353 211 N CA -0.109 52.935 53.050 -0.009 0.000 0.807 211 N CB 0.514 38.996 38.487 -0.007 0.000 1.244 211 N HN 0.176 nan 8.380 nan 0.000 0.504 212 K N 0.853 121.254 120.400 0.002 0.000 2.307 212 K HA 0.646 4.966 4.320 0.000 0.000 0.263 212 K C -0.240 176.364 176.600 0.007 0.000 0.973 212 K CA -0.610 55.684 56.287 0.011 0.000 0.846 212 K CB 1.831 34.352 32.500 0.035 0.000 1.100 212 K HN 0.048 nan 8.250 nan 0.000 0.438 213 A N 2.349 125.145 122.820 -0.039 0.000 2.591 213 A HA -0.060 4.260 4.320 0.000 0.000 0.244 213 A C 0.255 177.764 177.584 -0.125 0.000 1.031 213 A CA 0.578 52.554 52.037 -0.101 0.000 0.767 213 A CB -0.375 18.522 19.000 -0.173 0.000 0.942 213 A HN 1.037 nan 8.150 nan 0.000 0.514 214 H N 1.489 120.442 119.070 -0.196 0.000 3.205 214 H HA 0.544 5.100 4.556 0.000 0.000 0.252 214 H C -0.004 175.212 175.328 -0.188 0.000 1.015 214 H CA 0.764 56.725 56.048 -0.145 0.000 1.192 214 H CB 0.324 30.069 29.762 -0.027 0.000 1.474 214 H HN 0.724 nan 8.280 nan 0.000 0.484 215 M N 0.611 120.058 119.600 -0.255 0.000 2.569 215 M HA 0.361 4.841 4.480 0.000 0.000 0.287 215 M C -2.245 173.975 176.300 -0.133 0.000 1.130 215 M CA -0.728 54.427 55.300 -0.241 0.000 0.885 215 M CB 1.662 34.172 32.600 -0.150 0.000 1.759 215 M HN -0.146 nan 8.290 nan 0.000 0.515 216 V N 2.686 122.548 119.914 -0.087 0.000 2.444 216 V HA 0.570 4.690 4.120 0.000 0.000 0.294 216 V C -0.356 175.811 176.094 0.122 0.000 1.022 216 V CA -0.390 61.920 62.300 0.017 0.000 0.850 216 V CB 1.821 33.672 31.823 0.047 0.000 0.992 216 V HN 0.906 nan 8.190 nan 0.000 0.426 217 T N 6.400 120.998 114.554 0.073 0.000 2.794 217 T HA 0.676 5.026 4.350 0.000 0.000 0.280 217 T C -0.717 174.012 174.700 0.049 0.000 0.987 217 T CA -0.323 61.818 62.100 0.068 0.000 0.993 217 T CB 1.158 70.033 68.868 0.012 0.000 0.939 217 T HN 0.207 nan 8.240 nan 0.000 0.449 218 L N 3.470 124.732 121.223 0.065 0.000 2.329 218 L HA 0.476 4.816 4.340 0.000 0.000 0.279 218 L C -0.042 176.685 176.870 -0.239 0.000 1.014 218 L CA -0.416 54.345 54.840 -0.131 0.000 0.814 218 L CB 1.742 43.686 42.059 -0.192 0.000 1.257 218 L HN 0.579 nan 8.230 nan 0.000 0.424 219 D N 2.871 123.079 120.400 -0.320 0.000 2.381 219 D HA 0.249 4.889 4.640 0.000 0.000 0.235 219 D C -1.151 174.925 176.300 -0.373 0.000 1.068 219 D CA -0.187 53.667 54.000 -0.243 0.000 0.832 219 D CB 1.218 41.941 40.800 -0.127 0.000 1.101 219 D HN 0.248 nan 8.370 nan 0.000 0.515 220 Y N 0.833 120.857 120.300 -0.461 0.000 2.367 220 Y HA 0.196 4.746 4.550 0.000 0.000 0.342 220 Y C 0.998 176.776 175.900 -0.203 0.000 0.979 220 Y CA -0.559 57.282 58.100 -0.431 0.000 1.161 220 Y CB 1.239 39.179 38.460 -0.866 0.000 1.155 220 Y HN 0.013 nan 8.280 nan 0.000 0.503 221 T N 4.463 119.061 114.554 0.074 0.000 3.005 221 T HA 0.325 4.675 4.350 0.000 0.000 0.323 221 T C -0.018 174.823 174.700 0.233 0.000 1.131 221 T CA -0.473 61.718 62.100 0.151 0.000 0.977 221 T CB -0.315 68.621 68.868 0.113 0.000 1.055 221 T HN 0.268 nan 8.240 nan 0.000 0.562 222 V N 4.156 124.228 119.914 0.263 0.000 2.583 222 V HA 0.237 4.357 4.120 0.000 0.000 0.287 222 V C 0.626 176.834 176.094 0.191 0.000 1.051 222 V CA -0.687 61.763 62.300 0.249 0.000 1.010 222 V CB 1.415 33.400 31.823 0.271 0.000 0.988 222 V HN 0.741 nan 8.190 nan 0.000 0.478 223 Q N 4.003 123.878 119.800 0.124 0.000 2.361 223 Q HA 0.348 4.688 4.340 0.000 0.000 0.250 223 Q C -0.675 175.226 176.000 -0.164 0.000 1.023 223 Q CA -0.337 55.365 55.803 -0.168 0.000 0.915 223 Q CB 1.532 30.230 28.738 -0.066 0.000 1.238 223 Q HN 0.725 nan 8.270 nan 0.000 0.451 224 V N 6.244 126.031 119.914 -0.213 0.000 2.408 224 V HA 0.230 4.351 4.120 0.000 0.000 0.267 224 V C -1.969 174.035 176.094 -0.150 0.000 1.047 224 V CA -1.660 60.571 62.300 -0.116 0.000 0.937 224 V CB 1.091 32.877 31.823 -0.061 0.000 0.999 224 V HN 0.758 nan 8.190 nan 0.000 0.472 225 P HA -0.176 nan 4.420 nan 0.000 0.227 225 P C 0.850 178.110 177.300 -0.066 0.000 1.141 225 P CA 2.408 65.466 63.100 -0.070 0.000 0.964 225 P CB 0.045 31.723 31.700 -0.036 0.000 0.784 226 G N -2.743 106.026 108.800 -0.052 0.000 4.951 226 G HA2 0.437 4.397 3.960 0.000 0.000 0.282 226 G HA3 0.437 4.397 3.960 0.000 0.000 0.282 226 G C 0.382 175.263 174.900 -0.032 0.000 1.301 226 G CA 0.438 45.516 45.100 -0.037 0.000 0.975 226 G HN 0.372 nan 8.290 nan 0.000 0.589 227 A N -0.092 122.698 122.820 -0.049 0.000 2.460 227 A HA 0.702 5.022 4.320 0.000 0.000 0.258 227 A C 1.226 178.799 177.584 -0.018 0.000 1.300 227 A CA 0.425 52.444 52.037 -0.030 0.000 0.913 227 A CB 0.168 19.147 19.000 -0.035 0.000 1.031 227 A HN 0.630 nan 8.150 nan 0.000 0.512 228 G N -0.978 107.811 108.800 -0.017 0.000 2.971 228 G HA2 0.439 4.399 3.960 0.000 0.000 0.235 228 G HA3 0.439 4.399 3.960 0.000 0.000 0.235 228 G C 0.548 175.455 174.900 0.011 0.000 1.351 228 G CA -0.394 44.710 45.100 0.005 0.000 1.039 228 G HN 0.210 nan 8.290 nan 0.000 0.563 229 R N -0.779 119.733 120.500 0.020 0.000 2.062 229 R HA 0.092 4.432 4.340 0.000 0.000 0.213 229 R C 0.581 176.890 176.300 0.014 0.000 1.214 229 R CA 0.926 57.037 56.100 0.018 0.000 0.951 229 R CB -0.329 29.985 30.300 0.022 0.000 0.804 229 R HN 0.364 nan 8.270 nan 0.000 0.473 230 D N -0.035 120.374 120.400 0.016 0.000 3.032 230 D HA 0.185 4.825 4.640 0.000 0.000 0.241 230 D C 0.357 176.664 176.300 0.012 0.000 1.196 230 D CA 0.929 54.937 54.000 0.014 0.000 0.927 230 D CB 0.320 41.130 40.800 0.016 0.000 1.129 230 D HN 0.670 nan 8.370 nan 0.000 0.458 231 G N 0.368 109.173 108.800 0.008 0.000 2.284 231 G HA2 -0.275 3.685 3.960 0.000 0.000 0.230 231 G HA3 -0.275 3.685 3.960 0.000 0.000 0.230 231 G C 0.755 175.655 174.900 -0.001 0.000 1.021 231 G CA -0.022 45.080 45.100 0.003 0.000 0.619 231 G HN 0.703 nan 8.290 nan 0.000 0.510 232 A N 2.235 125.059 122.820 0.007 0.000 2.583 232 A HA 0.525 4.845 4.320 0.000 0.000 0.231 232 A C -0.890 176.675 177.584 -0.030 0.000 1.065 232 A CA 0.742 52.784 52.037 0.007 0.000 0.760 232 A CB 0.036 19.057 19.000 0.035 0.000 1.001 232 A HN 0.455 nan 8.150 nan 0.000 0.509 233 P HA 0.500 nan 4.420 nan 0.000 0.281 233 P C 0.075 177.186 177.300 -0.315 0.000 1.281 233 P CA -0.071 62.907 63.100 -0.205 0.000 0.811 233 P CB 1.240 32.772 31.700 -0.280 0.000 1.154 234 G N -0.727 107.836 108.800 -0.395 0.000 2.568 234 G HA2 0.669 4.630 3.960 0.000 0.000 0.313 234 G HA3 0.669 4.630 3.960 0.000 0.000 0.313 234 G C -1.749 172.776 174.900 -0.624 0.000 1.227 234 G CA -0.673 44.231 45.100 -0.327 0.000 0.979 234 G HN 0.282 nan 8.290 nan 0.000 0.486 235 F N 0.748 120.732 119.950 0.056 0.000 2.500 235 F HA 0.473 5.000 4.527 0.000 0.000 0.349 235 F C 0.498 176.344 175.800 0.077 0.000 1.127 235 F CA -0.610 57.429 58.000 0.066 0.000 0.998 235 F CB 2.110 41.143 39.000 0.054 0.000 1.237 235 F HN 0.238 nan 8.300 nan 0.000 0.439 236 S N 2.605 118.428 115.700 0.206 0.000 2.651 236 S HA 0.633 5.103 4.470 0.000 0.000 0.291 236 S C -0.647 174.091 174.600 0.230 0.000 1.141 236 S CA -0.949 57.366 58.200 0.192 0.000 1.027 236 S CB 2.168 65.463 63.200 0.159 0.000 1.043 236 S HN 0.541 nan 8.310 nan 0.000 0.530 237 K N 0.987 121.517 120.400 0.216 0.000 2.375 237 K HA 0.690 5.010 4.320 0.000 0.000 0.249 237 K C -1.640 175.139 176.600 0.299 0.000 0.942 237 K CA -0.761 55.654 56.287 0.213 0.000 0.806 237 K CB 1.227 33.803 32.500 0.126 0.000 1.227 237 K HN 0.639 nan 8.250 nan 0.000 0.430 238 F N 0.439 120.463 119.950 0.123 0.000 2.668 238 F HA 0.580 5.107 4.527 0.000 0.000 0.309 238 F C -1.619 174.273 175.800 0.153 0.000 1.117 238 F CA -1.052 57.005 58.000 0.095 0.000 0.951 238 F CB 1.354 40.403 39.000 0.081 0.000 1.323 238 F HN 0.470 nan 8.300 nan 0.000 0.451 239 R N 3.193 123.822 120.500 0.215 0.000 2.750 239 R HA 0.843 5.184 4.340 0.000 0.000 0.281 239 R C -2.490 173.902 176.300 0.153 0.000 0.972 239 R CA -0.748 55.410 56.100 0.098 0.000 0.912 239 R CB 2.117 32.438 30.300 0.035 0.000 1.187 239 R HN 0.850 nan 8.270 nan 0.000 0.464 240 L N 0.943 122.245 121.223 0.132 0.000 2.415 240 L HA 0.570 4.910 4.340 0.000 0.000 0.256 240 L C -1.183 175.602 176.870 -0.142 0.000 1.010 240 L CA -0.384 54.454 54.840 -0.003 0.000 0.826 240 L CB 2.680 44.794 42.059 0.092 0.000 1.405 240 L HN 0.771 nan 8.230 nan 0.000 0.410 241 S N 1.088 116.573 115.700 -0.359 0.000 2.568 241 S HA 0.863 5.333 4.470 0.000 0.000 0.293 241 S C -1.640 172.688 174.600 -0.453 0.000 1.089 241 S CA -0.359 57.682 58.200 -0.266 0.000 0.945 241 S CB 1.686 64.819 63.200 -0.113 0.000 1.077 241 S HN 0.381 nan 8.310 nan 0.000 0.485 242 Y N -0.074 120.281 120.300 0.091 0.000 2.588 242 Y HA 0.446 4.996 4.550 0.000 0.000 0.343 242 Y C -1.038 174.797 175.900 -0.109 0.000 1.065 242 Y CA -1.152 57.003 58.100 0.091 0.000 1.038 242 Y CB 1.017 39.580 38.460 0.172 0.000 1.297 242 Y HN 0.685 nan 8.280 nan 0.000 0.467 243 Y N 5.230 125.499 120.300 -0.052 0.000 2.383 243 Y HA 0.371 4.921 4.550 0.000 0.000 0.344 243 Y C -2.283 173.270 175.900 -0.579 0.000 0.986 243 Y CA -3.033 54.903 58.100 -0.274 0.000 1.175 243 Y CB 1.229 39.568 38.460 -0.202 0.000 1.152 243 Y HN 0.242 nan 8.280 nan 0.000 0.511 244 P HA -0.035 nan 4.420 nan 0.000 0.258 244 P C -1.141 175.805 177.300 -0.590 0.000 1.563 244 P CA 0.572 63.030 63.100 -1.069 0.000 1.241 244 P CB -0.589 30.724 31.700 -0.645 0.000 1.811 245 H N 1.180 120.122 119.070 -0.213 0.000 2.767 245 H HA 0.158 4.714 4.556 0.000 0.000 0.316 245 H C 0.539 175.804 175.328 -0.105 0.000 1.059 245 H CA 0.084 56.126 56.048 -0.011 0.000 1.461 245 H CB 0.312 30.016 29.762 -0.097 0.000 1.475 245 H HN 0.384 nan 8.280 nan 0.000 0.531 246 C N 4.100 123.445 119.300 0.074 0.000 2.459 246 C HA 0.007 4.467 4.460 0.000 0.000 0.374 246 C C 2.026 177.006 174.990 -0.018 0.000 1.241 246 C CA -0.600 58.437 59.018 0.031 0.000 2.352 246 C CB 0.502 28.277 27.740 0.058 0.000 2.490 246 C HN 0.864 nan 8.230 nan 0.000 0.583 247 L N 3.581 124.753 121.223 -0.084 0.000 2.042 247 L HA -0.115 4.225 4.340 0.000 0.000 0.210 247 L C 2.379 179.291 176.870 0.071 0.000 1.076 247 L CA 2.706 57.477 54.840 -0.114 0.000 0.749 247 L CB -1.006 40.725 42.059 -0.547 0.000 0.893 247 L HN 0.827 nan 8.230 nan 0.000 0.432 248 A N -0.974 121.873 122.820 0.045 0.000 1.858 248 A HA -0.211 4.109 4.320 0.000 0.000 0.216 248 A C 2.479 180.114 177.584 0.085 0.000 1.190 248 A CA 2.368 54.445 52.037 0.066 0.000 0.617 248 A CB -1.227 17.805 19.000 0.052 0.000 0.827 248 A HN 0.665 nan 8.150 nan 0.000 0.443 249 S N -1.022 114.743 115.700 0.108 0.000 2.343 249 S HA -0.198 4.272 4.470 0.000 0.000 0.219 249 S C 1.886 176.567 174.600 0.136 0.000 1.033 249 S CA 1.540 59.815 58.200 0.125 0.000 1.014 249 S CB -0.957 62.345 63.200 0.170 0.000 0.915 249 S HN 0.473 nan 8.310 nan 0.000 0.435 250 F N 3.036 123.013 119.950 0.045 0.000 2.120 250 F HA -0.144 4.383 4.527 0.000 0.000 0.300 250 F C 2.604 178.377 175.800 -0.045 0.000 1.095 250 F CA 2.029 60.010 58.000 -0.031 0.000 1.249 250 F CB -1.105 37.799 39.000 -0.160 0.000 0.995 250 F HN 0.212 nan 8.300 nan 0.000 0.480 251 T N -0.176 114.465 114.554 0.144 0.000 2.759 251 T HA -0.267 4.083 4.350 0.000 0.000 0.269 251 T C 1.728 176.336 174.700 -0.154 0.000 1.042 251 T CA 1.647 63.753 62.100 0.010 0.000 1.140 251 T CB -0.414 68.483 68.868 0.048 0.000 0.864 251 T HN 0.644 nan 8.240 nan 0.000 0.455 252 E N 0.427 120.575 120.200 -0.087 0.000 2.072 252 E HA -0.089 4.261 4.350 0.000 0.000 0.190 252 E C 2.029 178.554 176.600 -0.124 0.000 0.982 252 E CA 0.767 57.118 56.400 -0.083 0.000 0.803 252 E CB -0.399 29.285 29.700 -0.028 0.000 0.755 252 E HN 0.210 nan 8.360 nan 0.000 0.453 253 L N 0.952 122.063 121.223 -0.187 0.000 1.961 253 L HA -0.128 4.212 4.340 0.000 0.000 0.210 253 L C 2.605 179.283 176.870 -0.321 0.000 1.072 253 L CA 1.456 56.147 54.840 -0.247 0.000 0.749 253 L CB -1.072 40.794 42.059 -0.322 0.000 0.889 253 L HN 0.217 nan 8.230 nan 0.000 0.432 254 V N -0.671 118.925 119.914 -0.530 0.000 2.380 254 V HA -0.369 3.751 4.120 0.000 0.000 0.251 254 V C 2.517 178.608 176.094 -0.006 0.000 1.063 254 V CA 1.913 63.995 62.300 -0.363 0.000 1.055 254 V CB -0.201 31.376 31.823 -0.410 0.000 0.657 254 V HN 0.612 nan 8.190 nan 0.000 0.455 255 Q N -0.754 119.022 119.800 -0.040 0.000 2.079 255 Q HA -0.232 4.108 4.340 0.000 0.000 0.200 255 Q C 2.261 178.309 176.000 0.079 0.000 0.974 255 Q CA 1.717 57.553 55.803 0.055 0.000 0.840 255 Q CB -0.225 28.474 28.738 -0.063 0.000 0.898 255 Q HN 0.785 nan 8.270 nan 0.000 0.430 256 E N 0.501 120.696 120.200 -0.009 0.000 2.338 256 E HA -0.140 4.210 4.350 0.000 0.000 0.197 256 E C 1.562 178.145 176.600 -0.028 0.000 1.007 256 E CA 0.736 57.129 56.400 -0.013 0.000 0.849 256 E CB 0.071 29.748 29.700 -0.038 0.000 0.774 256 E HN 0.297 nan 8.360 nan 0.000 0.506 257 A N -0.036 122.744 122.820 -0.067 0.000 2.067 257 A HA -0.011 4.309 4.320 0.000 0.000 0.217 257 A C 1.392 178.819 177.584 -0.261 0.000 1.156 257 A CA 0.387 52.314 52.037 -0.184 0.000 0.683 257 A CB -0.364 18.459 19.000 -0.296 0.000 0.808 257 A HN 0.304 nan 8.150 nan 0.000 0.455 258 F N -0.617 119.306 119.950 -0.045 0.000 2.765 258 F HA 0.319 4.846 4.527 0.000 0.000 0.302 258 F C 1.871 177.665 175.800 -0.010 0.000 1.111 258 F CA 0.592 58.581 58.000 -0.018 0.000 1.359 258 F CB 0.195 39.191 39.000 -0.006 0.000 1.097 258 F HN 0.348 nan 8.300 nan 0.000 0.577 259 G N 0.183 109.042 108.800 0.098 0.000 2.168 259 G HA2 -0.162 3.798 3.960 0.000 0.000 0.263 259 G HA3 -0.162 3.798 3.960 0.000 0.000 0.263 259 G C 1.354 176.300 174.900 0.077 0.000 0.977 259 G CA 0.292 45.431 45.100 0.065 0.000 0.659 259 G HN 1.123 nan 8.290 nan 0.000 0.533 260 G N -1.122 107.744 108.800 0.110 0.000 2.279 260 G HA2 -0.197 3.763 3.960 0.000 0.000 0.223 260 G HA3 -0.197 3.763 3.960 0.000 0.000 0.223 260 G C 0.439 175.384 174.900 0.076 0.000 1.015 260 G CA 0.609 45.755 45.100 0.076 0.000 0.621 260 G HN 1.369 nan 8.290 nan 0.000 0.506 261 R N 1.169 121.731 120.500 0.103 0.000 2.893 261 R HA 0.552 4.892 4.340 0.000 0.000 0.243 261 R C 0.491 176.825 176.300 0.056 0.000 1.481 261 R CA 0.368 56.517 56.100 0.080 0.000 1.250 261 R CB -0.584 29.772 30.300 0.092 0.000 1.213 261 R HN 0.976 nan 8.270 nan 0.000 0.609 262 C N -1.417 117.868 119.300 -0.026 0.000 3.306 262 C HA 0.375 4.835 4.460 0.000 0.000 0.335 262 C C -1.344 173.577 174.990 -0.115 0.000 1.382 262 C CA -1.170 57.737 59.018 -0.185 0.000 1.254 262 C CB 1.940 29.384 27.740 -0.492 0.000 1.555 262 C HN 0.633 nan 8.230 nan 0.000 0.463 263 Q N 1.102 120.812 119.800 -0.149 0.000 2.368 263 Q HA 0.395 4.735 4.340 0.000 0.000 0.263 263 Q C -1.396 174.583 176.000 -0.034 0.000 1.009 263 Q CA 0.071 55.842 55.803 -0.054 0.000 0.818 263 Q CB 1.367 30.080 28.738 -0.041 0.000 1.239 263 Q HN 0.858 nan 8.270 nan 0.000 0.464 264 H N 0.902 119.943 119.070 -0.048 0.000 2.457 264 H HA 0.482 5.038 4.556 0.000 0.000 0.335 264 H C -1.144 174.201 175.328 0.028 0.000 1.115 264 H CA -0.142 55.902 56.048 -0.006 0.000 1.219 264 H CB 1.019 30.793 29.762 0.021 0.000 1.471 264 H HN 0.563 nan 8.280 nan 0.000 0.491 265 S N 3.776 119.226 115.700 -0.417 0.000 2.603 265 S HA 0.340 4.810 4.470 0.000 0.000 0.274 265 S C -1.298 173.117 174.600 -0.309 0.000 1.168 265 S CA -0.935 57.154 58.200 -0.184 0.000 0.963 265 S CB 0.877 64.048 63.200 -0.050 0.000 1.078 265 S HN 0.599 nan 8.310 nan 0.000 0.477 266 V N 4.268 124.094 119.914 -0.147 0.000 2.384 266 V HA 0.691 4.811 4.120 0.000 0.000 0.287 266 V C -0.990 175.113 176.094 0.016 0.000 1.020 266 V CA -0.717 61.469 62.300 -0.190 0.000 0.850 266 V CB 0.772 32.457 31.823 -0.231 0.000 0.987 266 V HN 0.875 nan 8.190 nan 0.000 0.436 267 L N 6.493 127.703 121.223 -0.021 0.000 2.375 267 L HA 0.669 5.009 4.340 0.000 0.000 0.271 267 L C 1.527 178.360 176.870 -0.062 0.000 1.107 267 L CA 0.879 55.726 54.840 0.012 0.000 0.806 267 L CB 1.280 43.316 42.059 -0.039 0.000 1.146 267 L HN 0.779 nan 8.230 nan 0.000 0.447 268 G N 0.477 109.279 108.800 0.003 0.000 2.632 268 G HA2 -0.130 3.830 3.960 0.000 0.000 0.183 268 G HA3 -0.130 3.830 3.960 0.000 0.000 0.183 268 G C 0.698 175.399 174.900 -0.331 0.000 1.592 268 G CA 0.468 45.505 45.100 -0.105 0.000 0.880 268 G HN 0.676 nan 8.290 nan 0.000 0.399 269 D N -1.001 119.256 120.400 -0.238 0.000 2.255 269 D HA 0.130 4.770 4.640 0.000 0.000 0.224 269 D C 1.975 177.794 176.300 -0.801 0.000 0.997 269 D CA 0.741 54.438 54.000 -0.506 0.000 0.906 269 D CB 0.204 40.813 40.800 -0.318 0.000 1.047 269 D HN 0.281 nan 8.370 nan 0.000 0.458 270 F N -0.347 119.400 119.950 -0.339 0.000 2.831 270 F HA 0.203 4.730 4.527 0.000 0.000 0.334 270 F C 0.384 176.025 175.800 -0.265 0.000 1.071 270 F CA -0.508 57.193 58.000 -0.498 0.000 1.172 270 F CB 1.281 39.996 39.000 -0.474 0.000 1.054 270 F HN -0.352 nan 8.300 nan 0.000 0.572 271 K N 1.020 121.411 120.400 -0.014 0.000 2.090 271 K HA 0.365 4.685 4.320 0.000 0.000 0.249 271 K C -2.611 174.019 176.600 0.050 0.000 0.995 271 K CA -1.896 54.402 56.287 0.018 0.000 0.914 271 K CB -0.212 32.263 32.500 -0.041 0.000 1.057 271 K HN -0.266 nan 8.250 nan 0.000 0.462 272 P HA -0.079 nan 4.420 nan 0.000 0.271 272 P C -1.403 175.994 177.300 0.162 0.000 1.238 272 P CA 0.035 63.197 63.100 0.103 0.000 0.794 272 P CB 0.231 31.975 31.700 0.072 0.000 0.959 273 Y N 0.913 121.238 120.300 0.042 0.000 2.391 273 Y HA 0.528 5.078 4.550 0.000 0.000 0.341 273 Y C -0.458 175.487 175.900 0.076 0.000 0.965 273 Y CA -0.802 57.341 58.100 0.070 0.000 1.067 273 Y CB 1.664 40.191 38.460 0.111 0.000 1.199 273 Y HN 0.234 nan 8.280 nan 0.000 0.450 274 R N 6.476 126.514 120.500 -0.771 0.000 2.514 274 R HA 0.386 4.726 4.340 0.000 0.000 0.296 274 R C -2.935 172.925 176.300 -0.734 0.000 1.012 274 R CA -2.114 53.673 56.100 -0.522 0.000 0.897 274 R CB 1.620 31.782 30.300 -0.230 0.000 1.184 274 R HN 0.424 nan 8.270 nan 0.000 0.440 275 P HA -0.043 nan 4.420 nan 0.000 0.265 275 P C 0.708 177.932 177.300 -0.127 0.000 1.187 275 P CA 0.896 63.873 63.100 -0.204 0.000 0.766 275 P CB 0.767 32.472 31.700 0.007 0.000 0.820 276 G N 1.473 110.245 108.800 -0.047 0.000 2.194 276 G HA2 -0.202 3.758 3.960 0.000 0.000 0.236 276 G HA3 -0.202 3.758 3.960 0.000 0.000 0.236 276 G C 0.147 175.033 174.900 -0.023 0.000 0.987 276 G CA 0.186 45.275 45.100 -0.019 0.000 0.635 276 G HN 0.833 nan 8.290 nan 0.000 0.520 277 Q N 0.333 120.095 119.800 -0.063 0.000 2.332 277 Q HA 0.720 5.060 4.340 0.000 0.000 0.263 277 Q C 1.572 177.602 176.000 0.050 0.000 0.979 277 Q CA 0.511 56.303 55.803 -0.018 0.000 0.885 277 Q CB 1.479 30.187 28.738 -0.049 0.000 1.218 277 Q HN 0.875 nan 8.270 nan 0.000 0.405 278 A N 3.980 126.835 122.820 0.058 0.000 1.892 278 A HA -0.222 4.098 4.320 0.000 0.000 0.218 278 A C 0.649 178.288 177.584 0.092 0.000 1.188 278 A CA 1.016 53.093 52.037 0.068 0.000 0.631 278 A CB -0.884 18.154 19.000 0.062 0.000 0.822 278 A HN 0.873 nan 8.150 nan 0.000 0.447 279 Y N 0.564 120.863 120.300 -0.003 0.000 2.729 279 Y HA 0.266 4.816 4.550 0.000 0.000 0.331 279 Y C 0.342 176.239 175.900 -0.005 0.000 1.208 279 Y CA 0.261 58.349 58.100 -0.020 0.000 1.521 279 Y CB 0.619 39.060 38.460 -0.031 0.000 1.233 279 Y HN 0.260 nan 8.280 nan 0.000 0.539 280 V N 8.775 128.270 119.914 -0.698 0.000 2.347 280 V HA 0.594 4.714 4.120 0.000 0.000 0.280 280 V C -2.626 172.810 176.094 -1.098 0.000 1.021 280 V CA -2.302 59.623 62.300 -0.625 0.000 0.847 280 V CB 0.908 32.506 31.823 -0.375 0.000 0.990 280 V HN 0.690 nan 8.190 nan 0.000 0.444 281 P HA 0.395 nan 4.420 nan 0.000 0.276 281 P C 0.484 177.306 177.300 -0.796 0.000 1.244 281 P CA -0.409 62.155 63.100 -0.893 0.000 0.801 281 P CB 1.574 32.800 31.700 -0.791 0.000 1.006 282 C N -0.466 118.456 119.300 -0.629 0.000 2.485 282 C HA 0.127 4.587 4.460 0.000 0.000 0.278 282 C C 0.669 175.134 174.990 -0.875 0.000 1.356 282 C CA 0.618 59.238 59.018 -0.663 0.000 1.747 282 C CB -1.208 26.250 27.740 -0.469 0.000 2.001 282 C HN 0.483 nan 8.230 nan 0.000 0.501 283 Y N -1.729 118.213 120.300 -0.597 0.000 2.499 283 Y HA 0.547 5.097 4.550 0.000 0.000 0.347 283 Y C -0.471 174.998 175.900 -0.720 0.000 0.987 283 Y CA -0.940 56.836 58.100 -0.541 0.000 1.044 283 Y CB 0.932 39.110 38.460 -0.470 0.000 1.245 283 Y HN -0.035 nan 8.280 nan 0.000 0.461 284 F N 3.274 123.000 119.950 -0.374 0.000 2.403 284 F HA 0.542 5.069 4.527 0.000 0.000 0.355 284 F C -0.558 175.050 175.800 -0.320 0.000 1.119 284 F CA -0.584 57.124 58.000 -0.487 0.000 1.007 284 F CB 0.861 39.408 39.000 -0.754 0.000 1.194 284 F HN 0.194 nan 8.300 nan 0.000 0.443 285 I N 3.993 124.519 120.570 -0.074 0.000 2.359 285 I HA 0.275 4.445 4.170 0.000 0.000 0.294 285 I C -0.303 175.864 176.117 0.082 0.000 0.987 285 I CA -0.435 60.888 61.300 0.039 0.000 1.225 285 I CB 1.034 38.977 38.000 -0.094 0.000 1.366 285 I HN 0.486 nan 8.210 nan 0.000 0.466 286 H N 5.314 124.434 119.070 0.083 0.000 2.539 286 H HA 0.442 4.998 4.556 0.000 0.000 0.332 286 H C -0.995 174.362 175.328 0.048 0.000 1.031 286 H CA -0.703 55.380 56.048 0.059 0.000 1.206 286 H CB 2.694 32.595 29.762 0.232 0.000 1.446 286 H HN 0.319 nan 8.280 nan 0.000 0.496 287 V N 6.623 126.560 119.914 0.037 0.000 2.350 287 V HA 0.298 4.418 4.120 0.000 0.000 0.285 287 V C -1.161 174.879 176.094 -0.090 0.000 1.014 287 V CA -0.568 61.752 62.300 0.032 0.000 0.831 287 V CB 0.665 32.536 31.823 0.080 0.000 1.000 287 V HN 0.529 nan 8.190 nan 0.000 0.433 288 L N 5.935 127.109 121.223 -0.082 0.000 2.329 288 L HA 0.644 4.984 4.340 0.000 0.000 0.279 288 L C -0.171 176.548 176.870 -0.251 0.000 1.014 288 L CA -0.591 54.125 54.840 -0.207 0.000 0.814 288 L CB 1.685 43.548 42.059 -0.326 0.000 1.257 288 L HN 0.641 nan 8.230 nan 0.000 0.424 289 K N 2.299 122.546 120.400 -0.256 0.000 2.182 289 K HA 0.273 4.593 4.320 0.000 0.000 0.262 289 K C -0.399 176.057 176.600 -0.241 0.000 0.957 289 K CA -0.713 55.468 56.287 -0.177 0.000 0.842 289 K CB 1.759 34.214 32.500 -0.075 0.000 1.099 289 K HN 0.441 nan 8.250 nan 0.000 0.438 290 K N 2.878 123.209 120.400 -0.115 0.000 2.250 290 K HA 0.060 4.380 4.320 0.000 0.000 0.285 290 K C -0.463 176.149 176.600 0.020 0.000 1.097 290 K CA -0.095 56.178 56.287 -0.024 0.000 0.913 290 K CB 0.233 32.851 32.500 0.197 0.000 1.179 290 K HN 0.596 nan 8.250 nan 0.000 0.462 291 T N 0.955 115.507 114.554 -0.003 0.000 3.629 291 T HA 0.484 4.834 4.350 0.000 0.000 0.317 291 T C 0.415 175.143 174.700 0.046 0.000 1.690 291 T CA -0.232 61.880 62.100 0.021 0.000 1.276 291 T CB 0.369 69.240 68.868 0.006 0.000 1.205 291 T HN 0.707 nan 8.240 nan 0.000 0.824 292 G N 0.000 108.839 108.800 0.065 0.000 5.446 292 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 292 G CA 0.000 45.141 45.100 0.068 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925