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 1nbh_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 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 D N 0.297 120.703 120.400 0.010 0.000 3.239 2 D HA 0.342 4.982 4.640 0.000 0.000 0.265 2 D C 0.479 176.790 176.300 0.019 0.000 1.442 2 D CA 0.637 54.645 54.000 0.012 0.000 1.178 2 D CB 1.459 42.264 40.800 0.009 0.000 1.198 2 D HN 0.289 nan 8.370 nan 0.000 0.366 3 S N 0.115 115.828 115.700 0.022 0.000 2.605 3 S HA 0.244 4.714 4.470 0.000 0.000 0.279 3 S C 0.403 175.027 174.600 0.040 0.000 1.166 3 S CA -0.519 57.704 58.200 0.037 0.000 0.975 3 S CB 1.589 64.813 63.200 0.039 0.000 1.111 3 S HN -0.066 nan 8.310 nan 0.000 0.465 4 V N 3.784 123.735 119.914 0.062 0.000 2.788 4 V HA 0.127 4.247 4.120 0.000 0.000 0.251 4 V C 0.228 176.364 176.094 0.071 0.000 1.068 4 V CA 0.975 63.310 62.300 0.059 0.000 1.090 4 V CB -0.424 31.446 31.823 0.078 0.000 0.710 4 V HN 0.844 nan 8.190 nan 0.000 0.467 5 Y N 0.801 121.100 120.300 -0.002 0.000 2.919 5 Y HA 0.437 4.987 4.550 0.000 0.000 0.341 5 Y C 1.237 177.135 175.900 -0.002 0.000 1.045 5 Y CA -0.662 57.436 58.100 -0.002 0.000 1.218 5 Y CB 0.294 38.752 38.460 -0.002 0.000 1.137 5 Y HN -0.038 nan 8.280 nan 0.000 0.577 6 R N -0.244 120.262 120.500 0.010 0.000 2.029 6 R HA -0.010 4.330 4.340 0.000 0.000 0.210 6 R C 1.462 177.778 176.300 0.027 0.000 1.272 6 R CA 1.966 58.080 56.100 0.023 0.000 0.998 6 R CB -0.149 30.142 30.300 -0.014 0.000 0.823 6 R HN 0.549 nan 8.270 nan 0.000 0.481 7 T N -0.551 113.983 114.554 -0.033 0.000 2.967 7 T HA 0.210 4.560 4.350 0.000 0.000 0.238 7 T C 1.577 176.245 174.700 -0.054 0.000 1.024 7 T CA 0.293 62.382 62.100 -0.018 0.000 1.234 7 T CB -0.047 68.805 68.868 -0.025 0.000 0.931 7 T HN 0.150 nan 8.240 nan 0.000 0.417 8 R N 0.059 120.479 120.500 -0.132 0.000 2.834 8 R HA 0.561 4.901 4.340 0.000 0.000 0.120 8 R C -0.352 175.761 176.300 -0.311 0.000 1.716 8 R CA -0.213 55.780 56.100 -0.177 0.000 1.406 8 R CB 0.298 30.551 30.300 -0.080 0.000 1.249 8 R HN 0.112 nan 8.270 nan 0.000 0.451 9 S N 0.894 116.479 115.700 -0.191 0.000 2.614 9 S HA 0.334 4.804 4.470 0.000 0.000 0.275 9 S C -1.477 173.055 174.600 -0.113 0.000 1.161 9 S CA -0.652 57.441 58.200 -0.179 0.000 0.969 9 S CB 1.846 64.966 63.200 -0.134 0.000 1.059 9 S HN 0.130 nan 8.310 nan 0.000 0.482 10 L N 3.848 125.008 121.223 -0.104 0.000 2.401 10 L HA 0.344 4.684 4.340 0.000 0.000 0.283 10 L C 0.837 177.675 176.870 -0.053 0.000 1.151 10 L CA 0.369 55.167 54.840 -0.069 0.000 0.942 10 L CB -0.427 41.595 42.059 -0.061 0.000 1.283 10 L HN 0.864 nan 8.230 nan 0.000 0.442 11 G N 3.275 112.048 108.800 -0.045 0.000 2.353 11 G HA2 0.414 4.374 3.960 0.000 0.000 0.284 11 G HA3 0.414 4.374 3.960 0.000 0.000 0.284 11 G C 0.434 175.317 174.900 -0.028 0.000 1.172 11 G CA -0.405 44.674 45.100 -0.035 0.000 0.854 11 G HN 0.426 nan 8.290 nan 0.000 0.485 12 V N 1.995 121.894 119.914 -0.024 0.000 3.121 12 V HA 0.240 4.360 4.120 0.000 0.000 0.344 12 V C 1.659 177.744 176.094 -0.016 0.000 1.390 12 V CA 0.351 62.639 62.300 -0.020 0.000 1.177 12 V CB -0.365 31.446 31.823 -0.019 0.000 1.163 12 V HN 0.827 nan 8.190 nan 0.000 0.484 13 A N 0.948 123.759 122.820 -0.016 0.000 1.838 13 A HA 0.702 5.022 4.320 0.000 0.000 0.215 13 A C 1.193 178.770 177.584 -0.011 0.000 1.273 13 A CA 1.322 53.352 52.037 -0.012 0.000 0.602 13 A CB -0.188 18.807 19.000 -0.009 0.000 0.934 13 A HN 0.813 nan 8.150 nan 0.000 0.461 14 A N -2.518 120.295 122.820 -0.011 0.000 2.533 14 A HA 0.729 5.049 4.320 0.000 0.000 0.293 14 A C -0.368 177.207 177.584 -0.014 0.000 1.228 14 A CA 0.034 52.064 52.037 -0.012 0.000 0.689 14 A CB 0.677 19.671 19.000 -0.010 0.000 1.303 14 A HN 0.263 nan 8.150 nan 0.000 0.444 15 E N -1.154 119.038 120.200 -0.015 0.000 2.933 15 E HA 0.270 4.620 4.350 0.000 0.000 0.175 15 E C 0.078 176.667 176.600 -0.018 0.000 0.932 15 E CA 0.164 56.554 56.400 -0.017 0.000 1.340 15 E CB 1.179 30.869 29.700 -0.017 0.000 1.025 15 E HN 0.896 nan 8.360 nan 0.000 0.461 16 G N 0.936 109.725 108.800 -0.018 0.000 2.420 16 G HA2 0.491 4.451 3.960 0.000 0.000 0.331 16 G HA3 0.491 4.451 3.960 0.000 0.000 0.331 16 G C -0.273 174.612 174.900 -0.025 0.000 1.168 16 G CA -0.550 44.537 45.100 -0.021 0.000 0.936 16 G HN 0.012 nan 8.290 nan 0.000 0.479 17 I N 2.481 123.032 120.570 -0.031 0.000 2.395 17 I HA 0.271 4.441 4.170 0.000 0.000 0.289 17 I C -1.854 174.238 176.117 -0.041 0.000 1.023 17 I CA -2.652 58.624 61.300 -0.039 0.000 1.350 17 I CB 0.911 38.880 38.000 -0.051 0.000 1.409 17 I HN 0.245 nan 8.210 nan 0.000 0.507 18 P HA 0.262 nan 4.420 nan 0.000 0.247 18 P C -0.777 176.496 177.300 -0.045 0.000 1.683 18 P CA -0.380 62.698 63.100 -0.036 0.000 1.143 18 P CB 0.747 32.433 31.700 -0.024 0.000 1.577 19 D N 2.129 122.500 120.400 -0.049 0.000 2.359 19 D HA 0.003 4.643 4.640 0.000 0.000 0.250 19 D C 1.200 177.482 176.300 -0.030 0.000 1.264 19 D CA 0.129 54.102 54.000 -0.045 0.000 0.911 19 D CB 0.781 41.551 40.800 -0.050 0.000 1.056 19 D HN 0.225 nan 8.370 nan 0.000 0.499 20 Q N 2.527 122.303 119.800 -0.041 0.000 2.368 20 Q HA -0.189 4.151 4.340 0.000 0.000 0.210 20 Q C 0.389 176.211 176.000 -0.297 0.000 0.982 20 Q CA 1.045 56.750 55.803 -0.162 0.000 0.884 20 Q CB 0.053 28.651 28.738 -0.233 0.000 0.933 20 Q HN 0.694 nan 8.270 nan 0.000 0.460 21 Y N -1.388 118.811 120.300 -0.168 0.000 2.485 21 Y HA 0.296 4.846 4.550 0.000 0.000 0.260 21 Y C 1.817 177.641 175.900 -0.126 0.000 1.173 21 Y CA -0.022 57.972 58.100 -0.178 0.000 1.252 21 Y CB -0.045 38.256 38.460 -0.265 0.000 1.123 21 Y HN 0.060 nan 8.280 nan 0.000 0.524 22 A N 0.794 123.623 122.820 0.015 0.000 1.940 22 A HA -0.253 4.067 4.320 0.000 0.000 0.219 22 A C 2.188 179.769 177.584 -0.007 0.000 1.176 22 A CA 2.092 54.126 52.037 -0.006 0.000 0.631 22 A CB -0.633 18.354 19.000 -0.021 0.000 0.814 22 A HN 0.557 nan 8.150 nan 0.000 0.446 23 D N -1.218 119.173 120.400 -0.015 0.000 2.182 23 D HA -0.008 4.632 4.640 0.000 0.000 0.201 23 D C 1.448 177.751 176.300 0.005 0.000 0.986 23 D CA 1.981 55.977 54.000 -0.006 0.000 0.847 23 D CB -0.702 40.093 40.800 -0.008 0.000 0.942 23 D HN 0.962 nan 8.370 nan 0.000 0.467 24 G N 0.682 109.486 108.800 0.006 0.000 2.225 24 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 24 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 24 G C 1.075 175.983 174.900 0.012 0.000 0.988 24 G CA 0.494 45.611 45.100 0.029 0.000 0.625 24 G HN 0.382 nan 8.290 nan 0.000 0.527 25 E N 0.594 120.784 120.200 -0.016 0.000 2.106 25 E HA 0.042 4.392 4.350 0.000 0.000 0.192 25 E C 2.875 179.360 176.600 -0.191 0.000 0.984 25 E CA 1.593 57.977 56.400 -0.027 0.000 0.806 25 E CB -0.479 29.250 29.700 0.049 0.000 0.750 25 E HN 0.843 nan 8.360 nan 0.000 0.458 26 A N 1.125 123.720 122.820 -0.376 0.000 1.902 26 A HA -0.089 4.231 4.320 0.000 0.000 0.217 26 A C 2.392 179.844 177.584 -0.220 0.000 1.181 26 A CA 1.984 53.569 52.037 -0.753 0.000 0.623 26 A CB -0.530 18.051 19.000 -0.698 0.000 0.818 26 A HN 0.285 nan 8.150 nan 0.000 0.443 27 A N -0.225 122.535 122.820 -0.100 0.000 1.858 27 A HA -0.170 4.150 4.320 0.000 0.000 0.216 27 A C 2.221 179.677 177.584 -0.213 0.000 1.190 27 A CA 1.749 53.724 52.037 -0.104 0.000 0.617 27 A CB -0.593 18.430 19.000 0.039 0.000 0.827 27 A HN 0.536 nan 8.150 nan 0.000 0.443 28 R N -0.196 120.255 120.500 -0.083 0.000 2.154 28 R HA -0.169 4.171 4.340 0.000 0.000 0.248 28 R C 1.300 177.566 176.300 -0.057 0.000 1.155 28 R CA 2.186 58.264 56.100 -0.038 0.000 0.979 28 R CB -0.283 30.052 30.300 0.058 0.000 0.869 28 R HN 0.589 nan 8.270 nan 0.000 0.452 29 V N -4.077 115.823 119.914 -0.024 0.000 3.276 29 V HA 0.106 4.226 4.120 0.000 0.000 0.319 29 V C 1.543 177.703 176.094 0.109 0.000 1.427 29 V CA -0.655 61.673 62.300 0.048 0.000 1.102 29 V CB -0.484 31.405 31.823 0.110 0.000 1.020 29 V HN 0.342 nan 8.190 nan 0.000 0.456 30 W N 2.446 123.671 121.300 -0.126 0.000 2.318 30 W HA -0.244 4.416 4.660 -0.000 0.000 0.313 30 W C 2.528 179.111 176.519 0.107 0.000 1.221 30 W CA 2.808 60.160 57.345 0.013 0.000 1.266 30 W CB 0.002 29.436 29.460 -0.043 0.000 1.150 30 W HN 0.566 nan 8.180 nan 0.000 0.496 31 Q N -0.264 119.611 119.800 0.126 0.000 2.133 31 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 31 Q C 1.999 178.022 176.000 0.038 0.000 0.991 31 Q CA 1.410 57.253 55.803 0.068 0.000 0.867 31 Q CB -1.409 27.363 28.738 0.056 0.000 0.911 31 Q HN 0.274 nan 8.270 nan 0.000 0.417 32 L N -0.077 121.182 121.223 0.061 0.000 2.093 32 L HA -0.097 4.243 4.340 0.000 0.000 0.208 32 L C 2.391 179.324 176.870 0.105 0.000 1.085 32 L CA 1.500 56.389 54.840 0.082 0.000 0.755 32 L CB -1.414 40.709 42.059 0.107 0.000 0.904 32 L HN 0.285 nan 8.230 nan 0.000 0.435 33 Y N -0.437 119.801 120.300 -0.103 0.000 2.200 33 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 33 Y C 2.539 178.370 175.900 -0.116 0.000 1.137 33 Y CA 1.257 59.245 58.100 -0.186 0.000 1.163 33 Y CB 0.139 38.273 38.460 -0.543 0.000 0.988 33 Y HN 0.065 nan 8.280 nan 0.000 0.518 34 I N -0.229 120.188 120.570 -0.254 0.000 2.252 34 I HA -0.122 4.048 4.170 0.000 0.000 0.245 34 I C 1.746 177.810 176.117 -0.088 0.000 1.102 34 I CA 1.217 62.410 61.300 -0.180 0.000 1.385 34 I CB -0.782 37.156 38.000 -0.103 0.000 1.064 34 I HN 0.579 nan 8.210 nan 0.000 0.414 35 G N 0.692 109.471 108.800 -0.035 0.000 2.603 35 G HA2 -0.286 3.674 3.960 0.000 0.000 0.245 35 G HA3 -0.286 3.674 3.960 0.000 0.000 0.245 35 G C -0.284 174.617 174.900 0.001 0.000 1.195 35 G CA 0.054 45.151 45.100 -0.004 0.000 0.953 35 G HN 0.285 nan 8.290 nan 0.000 0.566 36 D N 1.310 121.708 120.400 -0.003 0.000 2.374 36 D HA 0.473 5.113 4.640 0.000 0.000 0.240 36 D C 1.911 178.206 176.300 -0.008 0.000 1.229 36 D CA 1.042 55.041 54.000 -0.002 0.000 0.895 36 D CB 0.833 41.628 40.800 -0.008 0.000 1.046 36 D HN 0.656 nan 8.370 nan 0.000 0.498 37 T N 3.192 117.751 114.554 0.008 0.000 2.737 37 T HA -0.236 4.114 4.350 0.000 0.000 0.269 37 T C 1.768 176.460 174.700 -0.013 0.000 1.040 37 T CA 1.431 63.539 62.100 0.014 0.000 1.142 37 T CB 0.120 69.016 68.868 0.048 0.000 0.861 37 T HN 0.323 nan 8.240 nan 0.000 0.456 38 R N 0.655 121.144 120.500 -0.018 0.000 2.066 38 R HA 0.059 4.399 4.340 0.000 0.000 0.232 38 R C 3.061 179.321 176.300 -0.068 0.000 1.131 38 R CA 1.531 57.606 56.100 -0.041 0.000 0.955 38 R CB -0.802 29.481 30.300 -0.028 0.000 0.851 38 R HN 0.471 nan 8.270 nan 0.000 0.432 39 S N 0.518 116.187 115.700 -0.052 0.000 2.382 39 S HA -0.189 4.281 4.470 0.000 0.000 0.228 39 S C 2.040 176.589 174.600 -0.085 0.000 1.027 39 S CA 1.358 59.521 58.200 -0.062 0.000 0.991 39 S CB -0.112 63.065 63.200 -0.039 0.000 0.823 39 S HN 0.315 nan 8.310 nan 0.000 0.469 40 R N -0.107 120.351 120.500 -0.070 0.000 2.075 40 R HA -0.087 4.253 4.340 0.000 0.000 0.230 40 R C 2.370 178.570 176.300 -0.167 0.000 1.140 40 R CA 2.061 58.125 56.100 -0.061 0.000 0.928 40 R CB -1.361 28.931 30.300 -0.013 0.000 0.834 40 R HN 0.418 nan 8.270 nan 0.000 0.429 41 T N 0.481 114.912 114.554 -0.204 0.000 2.869 41 T HA -0.132 4.218 4.350 0.000 0.000 0.270 41 T C 1.638 176.008 174.700 -0.550 0.000 1.082 41 T CA 1.185 63.014 62.100 -0.452 0.000 1.123 41 T CB -0.304 68.429 68.868 -0.224 0.000 0.856 41 T HN 0.532 nan 8.240 nan 0.000 0.499 42 A N 1.443 124.070 122.820 -0.322 0.000 1.892 42 A HA -0.111 4.209 4.320 0.000 0.000 0.218 42 A C 1.161 178.546 177.584 -0.331 0.000 1.188 42 A CA 1.226 53.109 52.037 -0.256 0.000 0.631 42 A CB -0.366 18.539 19.000 -0.157 0.000 0.822 42 A HN 0.662 nan 8.150 nan 0.000 0.447 43 E N -1.270 118.715 120.200 -0.359 0.000 2.408 43 E HA 0.221 4.571 4.350 0.000 0.000 0.259 43 E C 0.432 176.644 176.600 -0.647 0.000 1.110 43 E CA 0.053 56.263 56.400 -0.316 0.000 0.929 43 E CB -0.021 29.595 29.700 -0.141 0.000 0.971 43 E HN 0.879 nan 8.360 nan 0.000 0.438 44 Y N -0.558 119.487 120.300 -0.424 0.000 4.841 44 Y HA -0.399 4.151 4.550 0.000 0.000 0.223 44 Y C 1.222 176.938 175.900 -0.308 0.000 1.002 44 Y CA 1.820 59.507 58.100 -0.689 0.000 1.941 44 Y CB -1.827 35.417 38.460 -2.026 0.000 1.588 44 Y HN 0.650 nan 8.280 nan 0.000 0.555 45 K N 1.268 121.381 120.400 -0.478 0.000 2.031 45 K HA 0.116 4.436 4.320 0.000 0.000 0.205 45 K C 2.406 178.960 176.600 -0.076 0.000 1.049 45 K CA 1.377 57.492 56.287 -0.286 0.000 0.939 45 K CB -0.456 31.866 32.500 -0.297 0.000 0.717 45 K HN 0.503 nan 8.250 nan 0.000 0.438 46 A N 0.863 123.650 122.820 -0.054 0.000 1.883 46 A HA -0.198 4.122 4.320 0.000 0.000 0.217 46 A C 2.017 179.646 177.584 0.074 0.000 1.186 46 A CA 1.578 53.620 52.037 0.009 0.000 0.624 46 A CB -1.258 17.750 19.000 0.012 0.000 0.822 46 A HN 0.750 nan 8.150 nan 0.000 0.444 47 W N 0.263 121.532 121.300 -0.051 0.000 2.354 47 W HA -0.173 4.487 4.660 0.000 0.000 0.315 47 W C 1.781 178.326 176.519 0.044 0.000 1.206 47 W CA 1.911 59.266 57.345 0.016 0.000 1.290 47 W CB -0.430 29.064 29.460 0.058 0.000 1.152 47 W HN 0.287 nan 8.180 nan 0.000 0.489 48 L N 0.536 121.890 121.223 0.218 0.000 1.989 48 L HA -0.213 4.127 4.340 0.000 0.000 0.211 48 L C 2.294 179.063 176.870 -0.169 0.000 1.071 48 L CA 1.905 56.735 54.840 -0.017 0.000 0.749 48 L CB -1.512 40.688 42.059 0.234 0.000 0.890 48 L HN 0.044 nan 8.230 nan 0.000 0.431 49 L N -0.185 121.007 121.223 -0.053 0.000 2.017 49 L HA -0.078 4.262 4.340 0.000 0.000 0.208 49 L C 2.591 179.456 176.870 -0.009 0.000 1.073 49 L CA 1.974 56.828 54.840 0.023 0.000 0.745 49 L CB -2.145 39.957 42.059 0.071 0.000 0.894 49 L HN 0.411 nan 8.230 nan 0.000 0.432 50 G N -0.703 108.049 108.800 -0.080 0.000 2.446 50 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 50 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 50 G C 1.668 176.475 174.900 -0.156 0.000 1.168 50 G CA 0.944 45.985 45.100 -0.098 0.000 0.771 50 G HN 0.361 nan 8.290 nan 0.000 0.551 51 L N 0.617 121.626 121.223 -0.357 0.000 2.017 51 L HA 0.061 4.401 4.340 0.000 0.000 0.208 51 L C 2.699 179.499 176.870 -0.116 0.000 1.073 51 L CA 1.422 56.050 54.840 -0.354 0.000 0.745 51 L CB -0.590 40.960 42.059 -0.848 0.000 0.894 51 L HN 0.221 nan 8.230 nan 0.000 0.432 52 L N -0.758 120.381 121.223 -0.141 0.000 2.012 52 L HA -0.239 4.101 4.340 0.000 0.000 0.210 52 L C 2.817 179.744 176.870 0.096 0.000 1.073 52 L CA 1.725 56.550 54.840 -0.024 0.000 0.748 52 L CB -0.539 41.481 42.059 -0.065 0.000 0.891 52 L HN 0.266 nan 8.230 nan 0.000 0.431 53 R N -0.632 119.931 120.500 0.105 0.000 2.066 53 R HA -0.174 4.166 4.340 0.000 0.000 0.232 53 R C 2.330 178.635 176.300 0.008 0.000 1.131 53 R CA 1.046 57.183 56.100 0.063 0.000 0.955 53 R CB -0.386 29.940 30.300 0.042 0.000 0.851 53 R HN 0.350 nan 8.270 nan 0.000 0.432 54 Q N 0.321 120.113 119.800 -0.013 0.000 2.248 54 Q HA -0.194 4.146 4.340 0.000 0.000 0.208 54 Q C 0.417 176.289 176.000 -0.213 0.000 0.984 54 Q CA 1.612 57.353 55.803 -0.103 0.000 0.875 54 Q CB 0.088 28.754 28.738 -0.119 0.000 0.910 54 Q HN 0.551 nan 8.270 nan 0.000 0.433 55 H N -1.813 117.219 119.070 -0.065 0.000 2.487 55 H HA 0.276 4.832 4.556 0.000 0.000 0.290 55 H C 0.399 175.684 175.328 -0.072 0.000 1.081 55 H CA 0.437 56.449 56.048 -0.059 0.000 1.116 55 H CB 0.531 30.255 29.762 -0.065 0.000 1.560 55 H HN 0.349 nan 8.280 nan 0.000 0.548 56 G N 1.040 109.831 108.800 -0.014 0.000 2.393 56 G HA2 -0.315 3.645 3.960 0.000 0.000 0.299 56 G HA3 -0.315 3.645 3.960 0.000 0.000 0.299 56 G C -0.127 174.533 174.900 -0.401 0.000 0.990 56 G CA 0.343 45.376 45.100 -0.112 0.000 1.118 56 G HN 0.469 nan 8.290 nan 0.000 0.513 57 C N 0.770 119.881 119.300 -0.315 0.000 2.330 57 C HA 0.687 5.147 4.460 0.000 0.000 0.344 57 C C 1.227 176.033 174.990 -0.307 0.000 1.273 57 C CA -0.667 58.190 59.018 -0.269 0.000 1.879 57 C CB 0.605 28.345 27.740 0.000 0.000 2.376 57 C HN 0.661 nan 8.230 nan 0.000 0.534 58 H N 0.235 119.448 119.070 0.239 0.000 3.067 58 H HA 0.202 4.758 4.556 0.000 0.000 0.241 58 H C 0.484 175.980 175.328 0.281 0.000 0.961 58 H CA -0.040 56.144 56.048 0.228 0.000 1.123 58 H CB 0.273 30.084 29.762 0.081 0.000 1.448 58 H HN 0.490 nan 8.280 nan 0.000 0.457 59 R N 2.107 122.804 120.500 0.328 0.000 2.198 59 R HA 0.449 4.789 4.340 0.000 0.000 0.339 59 R C -1.040 175.468 176.300 0.346 0.000 1.020 59 R CA -0.295 56.006 56.100 0.336 0.000 0.864 59 R CB 1.369 31.842 30.300 0.288 0.000 1.105 59 R HN -0.114 nan 8.270 nan 0.000 0.463 60 V N 5.534 125.605 119.914 0.263 0.000 2.540 60 V HA 0.331 4.451 4.120 0.000 0.000 0.302 60 V C -0.705 175.335 176.094 -0.089 0.000 1.035 60 V CA -0.944 61.398 62.300 0.070 0.000 0.873 60 V CB 1.849 33.627 31.823 -0.075 0.000 0.992 60 V HN 0.508 nan 8.190 nan 0.000 0.428 61 L N 4.005 125.007 121.223 -0.368 0.000 2.305 61 L HA 0.681 5.021 4.340 0.000 0.000 0.284 61 L C -0.597 176.115 176.870 -0.264 0.000 1.013 61 L CA 0.112 54.579 54.840 -0.621 0.000 0.819 61 L CB 1.498 42.678 42.059 -1.464 0.000 1.227 61 L HN 0.665 nan 8.230 nan 0.000 0.417 62 D N 3.525 123.854 120.400 -0.119 0.000 2.412 62 D HA 0.194 4.834 4.640 0.000 0.000 0.224 62 D C 0.873 177.198 176.300 0.042 0.000 1.093 62 D CA -0.272 53.721 54.000 -0.012 0.000 0.850 62 D CB 1.392 42.225 40.800 0.054 0.000 1.046 62 D HN 0.421 nan 8.370 nan 0.000 0.507 63 V N 1.918 121.881 119.914 0.082 0.000 3.461 63 V HA 0.331 4.451 4.120 0.000 0.000 0.267 63 V C 1.127 177.469 176.094 0.414 0.000 1.186 63 V CA 0.826 63.273 62.300 0.246 0.000 1.154 63 V CB -0.383 31.606 31.823 0.277 0.000 0.802 63 V HN 0.501 nan 8.190 nan 0.000 0.474 64 A N -1.228 121.754 122.820 0.270 0.000 2.749 64 A HA 0.337 4.657 4.320 0.000 0.000 0.299 64 A C 1.499 179.153 177.584 0.117 0.000 1.105 64 A CA 0.405 52.600 52.037 0.264 0.000 0.987 64 A CB -0.575 18.603 19.000 0.296 0.000 1.180 64 A HN 0.473 nan 8.150 nan 0.000 0.528 65 C N -0.454 118.904 119.300 0.097 0.000 2.347 65 C HA -0.018 4.442 4.460 0.000 0.000 0.270 65 C C 2.427 177.456 174.990 0.063 0.000 1.145 65 C CA 2.412 61.490 59.018 0.099 0.000 1.802 65 C CB -1.209 26.587 27.740 0.093 0.000 2.084 65 C HN 1.930 nan 8.230 nan 0.000 0.446 66 G N -0.793 107.977 108.800 -0.051 0.000 2.561 66 G HA2 -0.391 3.569 3.960 0.000 0.000 0.289 66 G HA3 -0.391 3.569 3.960 0.000 0.000 0.289 66 G C 0.905 175.781 174.900 -0.040 0.000 1.169 66 G CA 1.763 46.769 45.100 -0.157 0.000 0.980 66 G HN 1.394 nan 8.290 nan 0.000 0.550 67 T N -1.100 113.485 114.554 0.051 0.000 3.129 67 T HA 0.455 4.805 4.350 0.000 0.000 0.251 67 T C 2.255 177.117 174.700 0.270 0.000 1.117 67 T CA 1.526 63.732 62.100 0.176 0.000 1.034 67 T CB 0.346 69.347 68.868 0.222 0.000 0.968 67 T HN 2.737 nan 8.240 nan 0.000 0.526 68 G N 0.569 109.533 108.800 0.273 0.000 2.195 68 G HA2 -0.332 3.628 3.960 0.000 0.000 0.224 68 G HA3 -0.332 3.628 3.960 0.000 0.000 0.224 68 G C 0.900 175.957 174.900 0.262 0.000 0.990 68 G CA 0.037 45.369 45.100 0.386 0.000 0.639 68 G HN 0.458 nan 8.290 nan 0.000 0.514 69 V N 1.372 121.420 119.914 0.223 0.000 2.230 69 V HA -0.349 3.771 4.120 0.000 0.000 0.256 69 V C 2.400 178.564 176.094 0.116 0.000 1.064 69 V CA 2.891 65.293 62.300 0.170 0.000 1.050 69 V CB -0.516 31.415 31.823 0.180 0.000 0.666 69 V HN 0.504 nan 8.190 nan 0.000 0.457 70 D N -0.992 119.476 120.400 0.114 0.000 2.277 70 D HA -0.031 4.609 4.640 0.000 0.000 0.208 70 D C 2.361 178.659 176.300 -0.003 0.000 0.962 70 D CA 1.193 55.242 54.000 0.080 0.000 0.865 70 D CB 0.127 40.992 40.800 0.109 0.000 0.939 70 D HN 0.430 nan 8.370 nan 0.000 0.510 71 S N 0.580 116.286 115.700 0.010 0.000 2.368 71 S HA -0.038 4.432 4.470 0.000 0.000 0.224 71 S C 2.155 176.500 174.600 -0.425 0.000 1.029 71 S CA 0.297 58.436 58.200 -0.102 0.000 0.988 71 S CB 0.052 63.368 63.200 0.193 0.000 0.838 71 S HN 0.190 nan 8.310 nan 0.000 0.462 72 I N 1.454 121.808 120.570 -0.360 0.000 2.163 72 I HA -0.268 3.902 4.170 0.000 0.000 0.243 72 I C 2.552 178.527 176.117 -0.237 0.000 1.085 72 I CA 1.416 62.476 61.300 -0.400 0.000 1.347 72 I CB -0.304 37.697 38.000 0.002 0.000 1.044 72 I HN 0.370 nan 8.210 nan 0.000 0.408 73 M N 0.591 120.128 119.600 -0.106 0.000 2.080 73 M HA -0.258 4.222 4.480 0.000 0.000 0.260 73 M C 2.348 178.604 176.300 -0.072 0.000 1.068 73 M CA 2.018 57.284 55.300 -0.056 0.000 1.109 73 M CB -0.153 32.429 32.600 -0.031 0.000 1.342 73 M HN 0.220 nan 8.290 nan 0.000 0.405 74 L N -0.463 120.686 121.223 -0.123 0.000 2.131 74 L HA -0.198 4.142 4.340 0.000 0.000 0.210 74 L C 2.375 179.231 176.870 -0.024 0.000 1.092 74 L CA 0.832 55.625 54.840 -0.079 0.000 0.759 74 L CB -0.713 41.203 42.059 -0.239 0.000 0.903 74 L HN 0.227 nan 8.230 nan 0.000 0.435 75 V N 0.028 119.754 119.914 -0.314 0.000 2.270 75 V HA -0.265 3.855 4.120 0.000 0.000 0.245 75 V C 2.355 178.268 176.094 -0.301 0.000 1.043 75 V CA 1.797 63.809 62.300 -0.480 0.000 1.014 75 V CB -0.397 30.737 31.823 -1.148 0.000 0.645 75 V HN 0.468 nan 8.190 nan 0.000 0.447 76 E N -0.298 119.774 120.200 -0.213 0.000 2.118 76 E HA -0.212 4.138 4.350 0.000 0.000 0.195 76 E C 1.769 178.372 176.600 0.005 0.000 0.992 76 E CA 0.976 57.367 56.400 -0.015 0.000 0.804 76 E CB -0.114 29.631 29.700 0.074 0.000 0.741 76 E HN 0.492 nan 8.360 nan 0.000 0.458 77 E N -0.263 119.962 120.200 0.041 0.000 2.416 77 E HA 0.010 4.360 4.350 0.000 0.000 0.189 77 E C 0.890 177.469 176.600 -0.036 0.000 1.091 77 E CA 0.463 56.907 56.400 0.073 0.000 0.889 77 E CB 0.291 30.130 29.700 0.231 0.000 1.015 77 E HN 0.421 nan 8.360 nan 0.000 0.479 78 G N 0.771 109.536 108.800 -0.058 0.000 2.148 78 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 78 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 78 G C 0.086 174.867 174.900 -0.199 0.000 0.981 78 G CA 0.036 45.050 45.100 -0.144 0.000 0.670 78 G HN 0.227 nan 8.290 nan 0.000 0.528 79 F N 0.552 120.469 119.950 -0.055 0.000 2.370 79 F HA 0.644 5.171 4.527 0.000 0.000 0.319 79 F C 1.179 176.965 175.800 -0.024 0.000 1.129 79 F CA 0.016 58.006 58.000 -0.017 0.000 1.109 79 F CB 1.746 40.727 39.000 -0.032 0.000 1.262 79 F HN 0.012 nan 8.300 nan 0.000 0.534 80 S N 2.353 118.205 115.700 0.253 0.000 2.543 80 S HA 0.454 4.924 4.470 0.000 0.000 0.299 80 S C -0.890 173.834 174.600 0.207 0.000 1.125 80 S CA -0.645 57.663 58.200 0.180 0.000 1.098 80 S CB -0.317 62.989 63.200 0.177 0.000 1.063 80 S HN 0.527 nan 8.310 nan 0.000 0.493 81 V N 4.053 124.055 119.914 0.145 0.000 2.630 81 V HA 0.949 5.069 4.120 0.000 0.000 0.305 81 V C -0.202 176.060 176.094 0.280 0.000 1.046 81 V CA -0.230 62.158 62.300 0.146 0.000 0.934 81 V CB 1.775 33.598 31.823 -0.001 0.000 1.003 81 V HN 0.762 nan 8.190 nan 0.000 0.451 82 T N 2.675 117.366 114.554 0.229 0.000 2.879 82 T HA 0.701 5.051 4.350 0.000 0.000 0.290 82 T C -0.477 174.311 174.700 0.146 0.000 0.993 82 T CA -0.255 61.983 62.100 0.230 0.000 0.975 82 T CB 1.233 70.233 68.868 0.219 0.000 0.981 82 T HN 1.119 nan 8.240 nan 0.000 0.439 83 S N 2.922 118.738 115.700 0.193 0.000 2.482 83 S HA 0.819 5.289 4.470 0.000 0.000 0.303 83 S C 0.091 174.716 174.600 0.041 0.000 1.091 83 S CA -0.774 57.513 58.200 0.145 0.000 1.057 83 S CB 1.440 64.825 63.200 0.308 0.000 1.031 83 S HN 1.284 nan 8.310 nan 0.000 0.485 84 V N -1.063 118.872 119.914 0.035 0.000 3.074 84 V HA 0.889 5.009 4.120 0.000 0.000 0.314 84 V C -1.090 175.005 176.094 0.000 0.000 1.117 84 V CA -0.684 61.620 62.300 0.007 0.000 1.014 84 V CB 2.093 33.931 31.823 0.024 0.000 1.057 84 V HN 0.944 nan 8.190 nan 0.000 0.438 85 D N 0.301 120.662 120.400 -0.064 0.000 2.685 85 D HA 0.508 5.148 4.640 0.000 0.000 0.236 85 D C 0.271 176.451 176.300 -0.201 0.000 1.233 85 D CA 0.171 54.089 54.000 -0.137 0.000 0.760 85 D CB 2.464 43.178 40.800 -0.142 0.000 1.410 85 D HN 0.873 nan 8.370 nan 0.000 0.439 86 A N 1.488 124.126 122.820 -0.303 0.000 2.021 86 A HA 0.102 4.422 4.320 0.000 0.000 0.216 86 A C 1.077 178.528 177.584 -0.222 0.000 1.163 86 A CA 0.792 52.664 52.037 -0.275 0.000 0.676 86 A CB 0.052 18.836 19.000 -0.360 0.000 0.818 86 A HN 0.284 nan 8.150 nan 0.000 0.453 87 S N 1.233 116.778 115.700 -0.258 0.000 2.416 87 S HA 0.233 4.703 4.470 0.000 0.000 0.287 87 S C 0.708 175.211 174.600 -0.162 0.000 1.139 87 S CA -0.052 58.023 58.200 -0.209 0.000 1.058 87 S CB 0.338 63.360 63.200 -0.297 0.000 0.967 87 S HN 0.479 nan 8.310 nan 0.000 0.495 88 D N 4.894 125.224 120.400 -0.117 0.000 2.348 88 D HA -0.055 4.585 4.640 0.000 0.000 0.216 88 D C 1.207 177.458 176.300 -0.082 0.000 0.970 88 D CA 0.672 54.611 54.000 -0.102 0.000 0.889 88 D CB 0.091 40.836 40.800 -0.092 0.000 0.912 88 D HN 0.458 nan 8.370 nan 0.000 0.524 89 K N -0.369 119.996 120.400 -0.058 0.000 2.228 89 K HA 0.095 4.415 4.320 0.000 0.000 0.202 89 K C 1.994 178.649 176.600 0.092 0.000 1.051 89 K CA 0.428 56.719 56.287 0.007 0.000 0.960 89 K CB 0.088 32.607 32.500 0.031 0.000 0.743 89 K HN 0.281 nan 8.250 nan 0.000 0.458 90 M N -0.007 119.579 119.600 -0.024 0.000 2.276 90 M HA -0.059 4.421 4.480 0.000 0.000 0.262 90 M C 2.042 178.375 176.300 0.055 0.000 1.098 90 M CA 0.701 55.986 55.300 -0.025 0.000 1.167 90 M CB -0.535 31.870 32.600 -0.325 0.000 1.337 90 M HN -0.009 nan 8.290 nan 0.000 0.446 91 L N 1.508 122.700 121.223 -0.052 0.000 2.081 91 L HA -0.224 4.116 4.340 0.000 0.000 0.212 91 L C 2.432 179.270 176.870 -0.053 0.000 1.080 91 L CA 1.878 56.684 54.840 -0.057 0.000 0.754 91 L CB -1.241 40.755 42.059 -0.104 0.000 0.893 91 L HN 0.351 nan 8.230 nan 0.000 0.433 92 K N -1.492 118.856 120.400 -0.088 0.000 2.173 92 K HA -0.263 4.057 4.320 0.000 0.000 0.207 92 K C 2.014 178.445 176.600 -0.280 0.000 1.046 92 K CA 1.981 58.136 56.287 -0.218 0.000 0.929 92 K CB -0.321 31.987 32.500 -0.320 0.000 0.720 92 K HN 0.331 nan 8.250 nan 0.000 0.453 93 Y N -0.253 120.042 120.300 -0.008 0.000 2.314 93 Y HA 0.135 4.685 4.550 0.000 0.000 0.294 93 Y C 2.465 178.413 175.900 0.080 0.000 1.119 93 Y CA 0.686 58.813 58.100 0.044 0.000 1.179 93 Y CB -0.250 38.251 38.460 0.069 0.000 1.025 93 Y HN 0.177 nan 8.280 nan 0.000 0.541 94 A N 0.204 123.147 122.820 0.204 0.000 1.902 94 A HA -0.150 4.170 4.320 0.000 0.000 0.217 94 A C 2.070 179.681 177.584 0.045 0.000 1.181 94 A CA 1.415 53.570 52.037 0.197 0.000 0.623 94 A CB -0.892 18.184 19.000 0.125 0.000 0.818 94 A HN 0.305 nan 8.150 nan 0.000 0.443 95 L N -0.105 121.075 121.223 -0.071 0.000 1.989 95 L HA -0.179 4.161 4.340 0.000 0.000 0.211 95 L C 2.344 179.237 176.870 0.038 0.000 1.071 95 L CA 2.304 57.083 54.840 -0.101 0.000 0.749 95 L CB -1.280 40.699 42.059 -0.133 0.000 0.890 95 L HN 0.454 nan 8.230 nan 0.000 0.431 96 K N -0.557 119.864 120.400 0.036 0.000 2.074 96 K HA -0.273 4.047 4.320 0.000 0.000 0.209 96 K C 2.056 178.776 176.600 0.200 0.000 1.048 96 K CA 1.828 58.170 56.287 0.093 0.000 0.926 96 K CB 0.040 32.563 32.500 0.039 0.000 0.713 96 K HN 0.210 nan 8.250 nan 0.000 0.444 97 E N 0.658 120.993 120.200 0.226 0.000 2.031 97 E HA -0.201 4.149 4.350 0.000 0.000 0.193 97 E C 1.969 178.743 176.600 0.290 0.000 0.994 97 E CA 1.490 58.045 56.400 0.260 0.000 0.800 97 E CB -0.116 29.796 29.700 0.353 0.000 0.752 97 E HN 0.182 nan 8.360 nan 0.000 0.447 98 R N -0.303 120.449 120.500 0.421 0.000 2.103 98 R HA -0.189 4.151 4.340 0.000 0.000 0.242 98 R C 2.380 178.886 176.300 0.343 0.000 1.142 98 R CA 1.845 58.255 56.100 0.517 0.000 0.960 98 R CB -0.764 29.741 30.300 0.343 0.000 0.858 98 R HN 0.532 nan 8.270 nan 0.000 0.439 99 W N 1.480 122.834 121.300 0.090 0.000 2.358 99 W HA -0.193 4.467 4.660 -0.000 0.000 0.303 99 W C 1.128 177.665 176.519 0.030 0.000 1.208 99 W CA 1.220 58.594 57.345 0.048 0.000 1.274 99 W CB -0.295 29.173 29.460 0.014 0.000 1.138 99 W HN 0.197 nan 8.180 nan 0.000 0.515 100 N N 0.728 119.489 118.700 0.101 0.000 2.149 100 N HA -0.169 4.571 4.740 0.000 0.000 0.188 100 N C 1.275 176.682 175.510 -0.172 0.000 1.019 100 N CA 1.579 54.599 53.050 -0.050 0.000 0.857 100 N CB -0.477 38.029 38.487 0.032 0.000 0.997 100 N HN 0.336 nan 8.380 nan 0.000 0.426 101 R N 1.050 121.438 120.500 -0.186 0.000 2.694 101 R HA 0.225 4.565 4.340 0.000 0.000 0.334 101 R C 1.137 177.344 176.300 -0.156 0.000 1.143 101 R CA -0.219 55.706 56.100 -0.292 0.000 1.073 101 R CB 0.118 29.991 30.300 -0.711 0.000 1.366 101 R HN 0.264 nan 8.270 nan 0.000 0.577 102 R N 1.183 121.581 120.500 -0.170 0.000 2.249 102 R HA -0.057 4.283 4.340 0.000 0.000 0.230 102 R C 0.582 176.827 176.300 -0.091 0.000 1.121 102 R CA 0.979 57.008 56.100 -0.119 0.000 0.997 102 R CB 0.090 30.153 30.300 -0.396 0.000 0.867 102 R HN -0.115 nan 8.270 nan 0.000 0.465 103 K N 1.296 121.620 120.400 -0.126 0.000 2.459 103 K HA 0.097 4.417 4.320 0.000 0.000 0.193 103 K C -0.160 176.432 176.600 -0.013 0.000 1.030 103 K CA 0.433 56.672 56.287 -0.079 0.000 1.026 103 K CB 0.270 32.708 32.500 -0.104 0.000 0.809 103 K HN 0.439 nan 8.250 nan 0.000 0.504 104 E N 1.423 121.641 120.200 0.029 0.000 2.152 104 E HA 0.071 4.421 4.350 0.000 0.000 0.285 104 E C -1.898 174.800 176.600 0.163 0.000 1.043 104 E CA -1.895 54.568 56.400 0.104 0.000 0.839 104 E CB 1.064 30.862 29.700 0.163 0.000 1.069 104 E HN -0.152 nan 8.360 nan 0.000 0.399 105 P HA -0.333 nan 4.420 nan 0.000 0.218 105 P C 1.151 178.523 177.300 0.120 0.000 1.154 105 P CA 1.793 64.949 63.100 0.094 0.000 0.872 105 P CB 0.204 31.939 31.700 0.058 0.000 0.790 106 A N -1.266 121.632 122.820 0.131 0.000 1.873 106 A HA -0.234 4.086 4.320 0.000 0.000 0.218 106 A C 2.022 179.628 177.584 0.036 0.000 1.193 106 A CA 1.974 54.046 52.037 0.058 0.000 0.629 106 A CB -1.858 17.163 19.000 0.034 0.000 0.826 106 A HN 0.122 nan 8.150 nan 0.000 0.447 107 F N -0.069 119.943 119.950 0.102 0.000 2.293 107 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 107 F C 2.001 177.946 175.800 0.242 0.000 1.086 107 F CA 1.321 59.449 58.000 0.213 0.000 1.375 107 F CB -0.512 38.609 39.000 0.202 0.000 1.045 107 F HN 0.394 nan 8.300 nan 0.000 0.516 108 D N 0.661 121.239 120.400 0.298 0.000 2.123 108 D HA -0.183 4.457 4.640 0.000 0.000 0.196 108 D C 1.293 177.710 176.300 0.195 0.000 0.992 108 D CA 1.302 55.428 54.000 0.210 0.000 0.833 108 D CB -0.093 40.789 40.800 0.137 0.000 0.954 108 D HN 0.168 nan 8.370 nan 0.000 0.455 109 K N -0.753 119.752 120.400 0.175 0.000 2.520 109 K HA 0.077 4.397 4.320 0.000 0.000 0.205 109 K C -0.422 176.316 176.600 0.230 0.000 1.035 109 K CA -0.506 55.876 56.287 0.159 0.000 1.188 109 K CB 0.052 32.617 32.500 0.109 0.000 0.894 109 K HN 0.235 nan 8.250 nan 0.000 0.497 110 W N 1.855 123.173 121.300 0.030 0.000 2.338 110 W HA 0.241 4.901 4.660 -0.000 0.000 0.307 110 W C -0.877 175.674 176.519 0.053 0.000 1.167 110 W CA -1.166 56.184 57.345 0.008 0.000 1.208 110 W CB 0.563 30.004 29.460 -0.032 0.000 1.228 110 W HN -0.324 nan 8.180 nan 0.000 0.499 111 V N 9.054 129.109 119.914 0.236 0.000 2.370 111 V HA 0.371 4.491 4.120 0.000 0.000 0.279 111 V C 0.066 176.039 176.094 -0.201 0.000 1.029 111 V CA -0.672 61.629 62.300 0.002 0.000 0.870 111 V CB 0.922 32.812 31.823 0.111 0.000 0.984 111 V HN 0.331 nan 8.190 nan 0.000 0.451 112 I N 4.973 125.360 120.570 -0.304 0.000 2.439 112 I HA 0.597 4.767 4.170 0.000 0.000 0.285 112 I C -0.531 175.485 176.117 -0.169 0.000 1.021 112 I CA -0.376 60.733 61.300 -0.319 0.000 1.091 112 I CB 1.836 39.505 38.000 -0.552 0.000 1.242 112 I HN 0.475 nan 8.210 nan 0.000 0.439 113 E N 4.339 124.478 120.200 -0.102 0.000 2.429 113 E HA 0.454 4.804 4.350 0.000 0.000 0.276 113 E C -1.155 175.406 176.600 -0.065 0.000 0.953 113 E CA -0.844 55.514 56.400 -0.071 0.000 0.787 113 E CB 2.232 31.913 29.700 -0.031 0.000 1.307 113 E HN 0.452 nan 8.360 nan 0.000 0.458 114 E N 0.244 120.404 120.200 -0.067 0.000 2.343 114 E HA 0.647 4.997 4.350 0.000 0.000 0.269 114 E C -0.794 175.770 176.600 -0.059 0.000 1.047 114 E CA -0.384 55.970 56.400 -0.077 0.000 0.874 114 E CB 1.302 30.952 29.700 -0.083 0.000 1.033 114 E HN 0.486 nan 8.360 nan 0.000 0.409 115 A N 3.038 125.811 122.820 -0.079 0.000 2.586 115 A HA 0.446 4.766 4.320 0.000 0.000 0.291 115 A C -1.661 175.847 177.584 -0.126 0.000 1.062 115 A CA -0.822 51.180 52.037 -0.058 0.000 0.666 115 A CB 1.662 20.662 19.000 -0.000 0.000 1.281 115 A HN 0.524 nan 8.150 nan 0.000 0.421 116 N N 0.528 119.168 118.700 -0.100 0.000 2.352 116 N HA 0.259 4.999 4.740 0.000 0.000 0.291 116 N C 0.405 175.906 175.510 -0.016 0.000 1.040 116 N CA -0.597 52.340 53.050 -0.190 0.000 0.864 116 N CB 0.860 39.255 38.487 -0.153 0.000 1.440 116 N HN 0.644 nan 8.380 nan 0.000 0.483 117 W N 2.394 123.716 121.300 0.037 0.000 2.290 117 W HA -0.201 4.459 4.660 -0.000 0.000 0.318 117 W C 1.739 178.292 176.519 0.056 0.000 1.248 117 W CA 0.242 57.627 57.345 0.068 0.000 1.263 117 W CB -0.904 28.630 29.460 0.124 0.000 1.147 117 W HN 0.491 nan 8.180 nan 0.000 0.494 118 L N 0.165 121.525 121.223 0.228 0.000 2.187 118 L HA -0.155 4.185 4.340 0.000 0.000 0.213 118 L C 1.951 178.877 176.870 0.094 0.000 1.100 118 L CA 2.463 57.386 54.840 0.140 0.000 0.765 118 L CB -1.873 40.231 42.059 0.075 0.000 0.904 118 L HN 0.140 nan 8.230 nan 0.000 0.437 119 T N -5.967 108.633 114.554 0.078 0.000 3.288 119 T HA 0.146 4.496 4.350 0.000 0.000 0.293 119 T C 1.424 176.165 174.700 0.069 0.000 1.008 119 T CA -0.296 61.837 62.100 0.056 0.000 0.929 119 T CB -0.095 68.788 68.868 0.025 0.000 1.152 119 T HN -0.049 nan 8.240 nan 0.000 0.517 120 L N 3.567 124.856 121.223 0.110 0.000 1.997 120 L HA -0.183 4.157 4.340 0.000 0.000 0.216 120 L C 2.276 179.204 176.870 0.097 0.000 1.074 120 L CA 2.671 57.585 54.840 0.124 0.000 0.763 120 L CB -0.644 41.521 42.059 0.177 0.000 0.890 120 L HN 0.476 nan 8.230 nan 0.000 0.434 121 D N -0.938 119.513 120.400 0.084 0.000 2.191 121 D HA -0.292 4.348 4.640 0.000 0.000 0.195 121 D C 1.784 178.120 176.300 0.059 0.000 1.003 121 D CA 2.053 56.094 54.000 0.068 0.000 0.867 121 D CB -0.399 40.432 40.800 0.051 0.000 0.926 121 D HN 0.386 nan 8.370 nan 0.000 0.450 122 K N -0.567 119.864 120.400 0.051 0.000 2.334 122 K HA 0.092 4.412 4.320 0.000 0.000 0.195 122 K C 1.500 178.124 176.600 0.041 0.000 1.045 122 K CA 0.409 56.720 56.287 0.040 0.000 1.004 122 K CB 0.510 33.027 32.500 0.028 0.000 0.837 122 K HN 0.000 nan 8.250 nan 0.000 0.510 123 D N 0.170 120.598 120.400 0.048 0.000 2.137 123 D HA -0.036 4.604 4.640 0.000 0.000 0.202 123 D C -0.055 176.282 176.300 0.062 0.000 0.970 123 D CA 0.946 54.971 54.000 0.043 0.000 0.837 123 D CB 0.419 41.240 40.800 0.036 0.000 0.981 123 D HN -0.135 nan 8.370 nan 0.000 0.475 124 V N 2.936 122.905 119.914 0.092 0.000 2.304 124 V HA 0.238 4.358 4.120 0.000 0.000 0.278 124 V C -2.447 173.734 176.094 0.145 0.000 1.018 124 V CA -1.557 60.823 62.300 0.134 0.000 0.814 124 V CB 1.495 33.421 31.823 0.173 0.000 1.021 124 V HN -0.095 nan 8.190 nan 0.000 0.440 125 P HA 0.209 nan 4.420 nan 0.000 0.267 125 P C 0.870 178.213 177.300 0.071 0.000 1.328 125 P CA 0.051 63.197 63.100 0.076 0.000 0.990 125 P CB 1.002 32.730 31.700 0.046 0.000 1.168 126 A N 3.959 126.834 122.820 0.092 0.000 1.933 126 A HA 0.089 4.409 4.320 0.000 0.000 0.218 126 A C 1.874 179.391 177.584 -0.111 0.000 1.175 126 A CA 1.832 53.882 52.037 0.020 0.000 0.628 126 A CB -1.479 17.591 19.000 0.116 0.000 0.814 126 A HN 0.578 nan 8.150 nan 0.000 0.444 127 G N 0.227 109.002 108.800 -0.041 0.000 2.686 127 G HA2 -0.532 3.428 3.960 0.000 0.000 0.329 127 G HA3 -0.532 3.428 3.960 0.000 0.000 0.329 127 G C 0.622 175.486 174.900 -0.060 0.000 1.187 127 G CA 1.350 46.420 45.100 -0.049 0.000 0.965 127 G HN 0.682 nan 8.290 nan 0.000 0.549 128 D N 1.519 121.862 120.400 -0.094 0.000 2.224 128 D HA 0.403 5.043 4.640 0.000 0.000 0.205 128 D C 1.597 177.844 176.300 -0.089 0.000 0.965 128 D CA 2.082 56.037 54.000 -0.076 0.000 0.852 128 D CB -0.315 40.439 40.800 -0.077 0.000 0.947 128 D HN 2.035 nan 8.370 nan 0.000 0.494 129 G N -0.958 107.727 108.800 -0.191 0.000 2.525 129 G HA2 0.048 4.008 3.960 0.000 0.000 0.685 129 G HA3 0.048 4.008 3.960 0.000 0.000 0.685 129 G C -1.098 173.610 174.900 -0.319 0.000 1.290 129 G CA -0.966 44.037 45.100 -0.161 0.000 0.915 129 G HN 0.095 nan 8.290 nan 0.000 0.548 130 F N -0.061 119.925 119.950 0.060 0.000 2.523 130 F HA 0.518 5.045 4.527 0.000 0.000 0.329 130 F C 1.289 177.122 175.800 0.056 0.000 1.061 130 F CA -0.623 57.415 58.000 0.063 0.000 0.967 130 F CB 1.641 40.678 39.000 0.062 0.000 1.218 130 F HN 0.392 nan 8.300 nan 0.000 0.480 131 D N 0.907 121.452 120.400 0.242 0.000 2.224 131 D HA 0.137 4.777 4.640 0.000 0.000 0.205 131 D C 0.297 176.657 176.300 0.100 0.000 0.965 131 D CA 0.962 55.040 54.000 0.131 0.000 0.852 131 D CB 0.193 41.041 40.800 0.080 0.000 0.947 131 D HN 0.414 nan 8.370 nan 0.000 0.494 132 A N -0.181 122.712 122.820 0.121 0.000 2.574 132 A HA 0.559 4.879 4.320 0.000 0.000 0.297 132 A C -1.311 176.288 177.584 0.024 0.000 1.062 132 A CA -0.585 51.476 52.037 0.040 0.000 0.686 132 A CB 1.809 20.784 19.000 -0.041 0.000 1.285 132 A HN -0.105 nan 8.150 nan 0.000 0.403 133 V N 2.484 122.404 119.914 0.009 0.000 2.656 133 V HA 0.674 4.794 4.120 0.000 0.000 0.307 133 V C -0.472 175.612 176.094 -0.016 0.000 1.051 133 V CA -0.340 61.943 62.300 -0.029 0.000 0.893 133 V CB 1.643 33.468 31.823 0.003 0.000 0.999 133 V HN 0.984 nan 8.190 nan 0.000 0.426 134 I N 1.202 121.754 120.570 -0.030 0.000 2.545 134 I HA 0.671 4.841 4.170 0.000 0.000 0.292 134 I C -0.518 175.602 176.117 0.005 0.000 1.040 134 I CA -0.357 60.944 61.300 0.001 0.000 1.068 134 I CB 2.018 40.020 38.000 0.005 0.000 1.251 134 I HN 0.601 nan 8.210 nan 0.000 0.424 135 C N 7.542 126.845 119.300 0.005 0.000 3.114 135 C HA 0.492 4.952 4.460 0.000 0.000 0.215 135 C C -0.028 174.965 174.990 0.005 0.000 1.759 135 C CA -0.396 58.625 59.018 0.005 0.000 1.455 135 C CB -1.013 26.679 27.740 -0.081 0.000 2.528 135 C HN 0.657 nan 8.230 nan 0.000 0.511 136 L N 1.003 122.203 121.223 -0.039 0.000 2.475 136 L HA 0.547 4.887 4.340 0.000 0.000 0.253 136 L C 1.559 178.224 176.870 -0.341 0.000 1.198 136 L CA 1.276 55.997 54.840 -0.198 0.000 0.814 136 L CB -0.661 41.249 42.059 -0.249 0.000 1.134 136 L HN 0.663 nan 8.230 nan 0.000 0.478 137 G N 1.050 109.328 108.800 -0.870 0.000 2.137 137 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 137 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 137 G C 0.548 175.491 174.900 0.071 0.000 1.002 137 G CA 0.425 45.097 45.100 -0.713 0.000 0.702 137 G HN 0.944 nan 8.290 nan 0.000 0.515 138 N N -1.252 117.531 118.700 0.139 0.000 2.727 138 N HA -0.186 4.554 4.740 0.000 0.000 0.251 138 N C 1.186 177.023 175.510 0.545 0.000 1.040 138 N CA 1.612 54.893 53.050 0.386 0.000 0.712 138 N CB -1.115 37.646 38.487 0.457 0.000 0.912 138 N HN 0.607 nan 8.380 nan 0.000 0.545 139 S N -0.624 115.393 115.700 0.528 0.000 2.452 139 S HA 0.112 4.582 4.470 0.000 0.000 0.225 139 S C 1.254 176.403 174.600 0.914 0.000 1.057 139 S CA 0.417 59.077 58.200 0.766 0.000 0.949 139 S CB -0.208 63.353 63.200 0.603 0.000 0.836 139 S HN 0.480 nan 8.310 nan 0.000 0.518 140 F N 3.197 123.369 119.950 0.369 0.000 2.202 140 F HA -0.090 4.437 4.527 -0.000 0.000 0.301 140 F C 2.240 178.313 175.800 0.455 0.000 1.082 140 F CA 0.960 59.063 58.000 0.171 0.000 1.313 140 F CB -0.435 38.500 39.000 -0.108 0.000 1.024 140 F HN 0.199 nan 8.300 nan 0.000 0.495 141 A N -0.776 122.396 122.820 0.588 0.000 2.131 141 A HA -0.233 4.087 4.320 0.000 0.000 0.220 141 A C 1.999 179.844 177.584 0.434 0.000 1.158 141 A CA 1.650 54.028 52.037 0.569 0.000 0.665 141 A CB -1.205 18.194 19.000 0.665 0.000 0.795 141 A HN 0.604 nan 8.150 nan 0.000 0.460 142 H N -1.483 117.869 119.070 0.470 0.000 2.423 142 H HA -0.013 4.543 4.556 0.000 0.000 0.297 142 H C 0.203 175.619 175.328 0.147 0.000 1.075 142 H CA 0.649 56.854 56.048 0.262 0.000 1.342 142 H CB -0.167 29.756 29.762 0.268 0.000 1.395 142 H HN 0.330 nan 8.280 nan 0.000 0.530 143 L N 4.111 125.477 121.223 0.237 0.000 2.584 143 L HA 0.032 4.372 4.340 0.000 0.000 0.272 143 L C -1.902 175.094 176.870 0.210 0.000 1.195 143 L CA -1.098 53.821 54.840 0.133 0.000 0.920 143 L CB 0.470 42.501 42.059 -0.046 0.000 1.173 143 L HN 0.030 nan 8.230 nan 0.000 0.489 144 P HA 0.137 nan 4.420 nan 0.000 0.281 144 P C -0.794 176.490 177.300 -0.027 0.000 1.264 144 P CA -0.486 62.673 63.100 0.099 0.000 0.824 144 P CB 0.961 32.684 31.700 0.038 0.000 1.092 145 D N 0.003 120.359 120.400 -0.072 0.000 2.722 145 D HA 0.029 4.669 4.640 0.000 0.000 0.239 145 D C 1.167 177.472 176.300 0.008 0.000 1.249 145 D CA -0.060 53.814 54.000 -0.210 0.000 0.830 145 D CB -0.445 40.239 40.800 -0.194 0.000 1.025 145 D HN 0.162 nan 8.370 nan 0.000 0.486 146 S N 0.103 115.816 115.700 0.022 0.000 2.380 146 S HA -0.239 4.231 4.470 0.000 0.000 0.229 146 S C 1.815 176.425 174.600 0.018 0.000 1.043 146 S CA 0.701 58.932 58.200 0.053 0.000 1.038 146 S CB -0.289 62.927 63.200 0.027 0.000 0.872 146 S HN 0.254 nan 8.310 nan 0.000 0.456 147 K N 1.289 121.677 120.400 -0.021 0.000 2.589 147 K HA -0.016 4.304 4.320 0.000 0.000 0.195 147 K C 1.692 178.279 176.600 -0.022 0.000 1.040 147 K CA 0.620 56.890 56.287 -0.028 0.000 0.950 147 K CB -0.662 31.812 32.500 -0.042 0.000 0.781 147 K HN 0.685 nan 8.250 nan 0.000 0.486 148 G N 1.813 110.608 108.800 -0.009 0.000 2.454 148 G HA2 -0.286 3.674 3.960 0.000 0.000 0.225 148 G HA3 -0.286 3.674 3.960 0.000 0.000 0.225 148 G C -0.261 174.636 174.900 -0.006 0.000 1.138 148 G CA 0.431 45.530 45.100 -0.002 0.000 0.667 148 G HN 0.531 nan 8.290 nan 0.000 0.512 149 D N 0.553 120.934 120.400 -0.031 0.000 2.228 149 D HA 0.536 5.176 4.640 0.000 0.000 0.247 149 D C 0.792 177.025 176.300 -0.112 0.000 0.995 149 D CA -0.785 53.193 54.000 -0.038 0.000 0.903 149 D CB 0.519 41.309 40.800 -0.017 0.000 1.205 149 D HN 0.334 nan 8.370 nan 0.000 0.459 150 Q N 0.592 120.315 119.800 -0.128 0.000 2.425 150 Q HA -0.031 4.309 4.340 0.000 0.000 0.213 150 Q C 1.117 177.036 176.000 -0.134 0.000 0.950 150 Q CA 0.103 55.752 55.803 -0.258 0.000 0.979 150 Q CB -0.502 28.191 28.738 -0.076 0.000 0.997 150 Q HN 0.623 nan 8.270 nan 0.000 0.509 151 S N 0.701 116.344 115.700 -0.095 0.000 2.359 151 S HA -0.294 4.176 4.470 0.000 0.000 0.222 151 S C 1.539 176.134 174.600 -0.008 0.000 1.038 151 S CA 1.513 59.693 58.200 -0.033 0.000 1.051 151 S CB -0.220 62.964 63.200 -0.027 0.000 0.944 151 S HN 0.447 nan 8.310 nan 0.000 0.433 152 E N 1.156 121.329 120.200 -0.045 0.000 2.070 152 E HA -0.192 4.158 4.350 0.000 0.000 0.197 152 E C 2.030 178.721 176.600 0.152 0.000 1.004 152 E CA 1.910 58.325 56.400 0.025 0.000 0.805 152 E CB -0.621 29.070 29.700 -0.015 0.000 0.744 152 E HN 0.794 nan 8.360 nan 0.000 0.451 153 H N -0.039 119.059 119.070 0.046 0.000 2.319 153 H HA -0.077 4.479 4.556 0.000 0.000 0.297 153 H C 2.358 177.789 175.328 0.172 0.000 1.097 153 H CA 1.118 57.266 56.048 0.166 0.000 1.285 153 H CB 0.015 29.857 29.762 0.133 0.000 1.368 153 H HN 0.012 nan 8.280 nan 0.000 0.495 154 R N 0.192 120.806 120.500 0.190 0.000 2.073 154 R HA -0.142 4.198 4.340 0.000 0.000 0.234 154 R C 2.407 178.742 176.300 0.059 0.000 1.134 154 R CA 1.223 57.367 56.100 0.072 0.000 0.952 154 R CB -0.300 30.018 30.300 0.030 0.000 0.850 154 R HN 0.175 nan 8.270 nan 0.000 0.433 155 L N 0.574 121.845 121.223 0.081 0.000 1.994 155 L HA -0.122 4.218 4.340 0.000 0.000 0.208 155 L C 2.239 179.172 176.870 0.105 0.000 1.071 155 L CA 2.139 57.022 54.840 0.071 0.000 0.745 155 L CB -0.720 41.382 42.059 0.071 0.000 0.892 155 L HN 0.152 nan 8.230 nan 0.000 0.431 156 A N -0.679 122.257 122.820 0.194 0.000 1.865 156 A HA -0.205 4.115 4.320 0.000 0.000 0.217 156 A C 2.176 179.873 177.584 0.188 0.000 1.191 156 A CA 2.001 54.211 52.037 0.288 0.000 0.623 156 A CB -1.066 18.209 19.000 0.459 0.000 0.826 156 A HN 0.433 nan 8.150 nan 0.000 0.444 157 L N -0.094 121.209 121.223 0.134 0.000 2.127 157 L HA -0.140 4.200 4.340 0.000 0.000 0.211 157 L C 2.313 179.057 176.870 -0.211 0.000 1.089 157 L CA 2.241 56.982 54.840 -0.165 0.000 0.757 157 L CB -0.847 41.034 42.059 -0.297 0.000 0.899 157 L HN 0.576 nan 8.230 nan 0.000 0.434 158 K N -0.820 119.507 120.400 -0.120 0.000 2.007 158 K HA -0.145 4.175 4.320 0.000 0.000 0.206 158 K C 1.911 178.436 176.600 -0.126 0.000 1.047 158 K CA 1.168 57.365 56.287 -0.150 0.000 0.937 158 K CB 0.056 32.511 32.500 -0.075 0.000 0.718 158 K HN 0.249 nan 8.250 nan 0.000 0.438 159 N N 1.345 120.024 118.700 -0.034 0.000 2.036 159 N HA -0.199 4.541 4.740 0.000 0.000 0.195 159 N C 1.950 177.451 175.510 -0.015 0.000 1.037 159 N CA 1.585 54.641 53.050 0.009 0.000 0.855 159 N CB -0.413 38.123 38.487 0.082 0.000 1.033 159 N HN 0.228 nan 8.380 nan 0.000 0.423 160 I N 1.199 121.747 120.570 -0.037 0.000 2.118 160 I HA -0.313 3.857 4.170 0.000 0.000 0.241 160 I C 2.281 178.319 176.117 -0.131 0.000 1.070 160 I CA 1.453 62.707 61.300 -0.076 0.000 1.327 160 I CB -0.338 37.560 38.000 -0.169 0.000 1.034 160 I HN 0.104 nan 8.210 nan 0.000 0.405 161 A N 0.171 122.809 122.820 -0.302 0.000 1.940 161 A HA -0.255 4.065 4.320 0.000 0.000 0.219 161 A C 2.407 179.839 177.584 -0.252 0.000 1.176 161 A CA 2.099 53.812 52.037 -0.540 0.000 0.631 161 A CB -0.900 17.367 19.000 -1.221 0.000 0.814 161 A HN 0.539 nan 8.150 nan 0.000 0.446 162 S N -0.938 114.671 115.700 -0.152 0.000 2.537 162 S HA -0.070 4.400 4.470 0.000 0.000 0.240 162 S C 1.571 176.200 174.600 0.048 0.000 0.981 162 S CA 1.378 59.554 58.200 -0.041 0.000 0.948 162 S CB -0.453 62.734 63.200 -0.021 0.000 0.759 162 S HN 0.456 nan 8.310 nan 0.000 0.531 163 M N 1.164 120.816 119.600 0.086 0.000 2.502 163 M HA 0.261 4.741 4.480 0.000 0.000 0.243 163 M C 0.011 176.472 176.300 0.268 0.000 1.130 163 M CA 0.221 55.655 55.300 0.222 0.000 1.055 163 M CB 0.054 32.800 32.600 0.242 0.000 1.457 163 M HN 0.093 nan 8.290 nan 0.000 0.488 164 V N 3.642 123.666 119.914 0.184 0.000 2.427 164 V HA 0.143 4.263 4.120 0.000 0.000 0.268 164 V C 0.886 177.082 176.094 0.170 0.000 1.046 164 V CA -0.624 61.801 62.300 0.209 0.000 0.970 164 V CB 0.352 32.342 31.823 0.278 0.000 1.001 164 V HN 0.405 nan 8.190 nan 0.000 0.476 165 R N 6.774 127.361 120.500 0.146 0.000 2.679 165 R HA 0.148 4.488 4.340 0.000 0.000 0.268 165 R C -2.584 173.773 176.300 0.095 0.000 1.044 165 R CA -1.150 55.007 56.100 0.095 0.000 1.105 165 R CB 0.408 30.751 30.300 0.071 0.000 0.989 165 R HN 0.354 nan 8.270 nan 0.000 0.447 166 P HA 0.007 nan 4.420 nan 0.000 0.264 166 P C 0.309 177.647 177.300 0.063 0.000 1.183 166 P CA 1.312 64.456 63.100 0.074 0.000 0.763 166 P CB 0.508 32.243 31.700 0.059 0.000 0.807 167 G N 1.490 110.323 108.800 0.055 0.000 2.179 167 G HA2 -0.183 3.777 3.960 0.000 0.000 0.260 167 G HA3 -0.183 3.777 3.960 0.000 0.000 0.260 167 G C 0.655 175.584 174.900 0.049 0.000 0.977 167 G CA -0.024 45.108 45.100 0.053 0.000 0.641 167 G HN 0.894 nan 8.290 nan 0.000 0.533 168 G N -1.000 107.830 108.800 0.050 0.000 2.588 168 G HA2 0.641 4.601 3.960 0.000 0.000 0.281 168 G HA3 0.641 4.601 3.960 0.000 0.000 0.281 168 G C -0.503 174.386 174.900 -0.019 0.000 1.236 168 G CA -0.407 44.717 45.100 0.040 0.000 0.969 168 G HN 0.526 nan 8.290 nan 0.000 0.504 169 L N -1.009 120.193 121.223 -0.035 0.000 2.319 169 L HA 0.715 5.055 4.340 0.000 0.000 0.267 169 L C -0.658 176.218 176.870 0.011 0.000 1.011 169 L CA -1.001 53.785 54.840 -0.089 0.000 0.818 169 L CB 1.879 43.824 42.059 -0.191 0.000 1.316 169 L HN 0.432 nan 8.230 nan 0.000 0.432 170 L N 2.060 123.297 121.223 0.024 0.000 2.482 170 L HA 0.651 4.991 4.340 0.000 0.000 0.269 170 L C -1.458 175.468 176.870 0.092 0.000 0.967 170 L CA -0.296 54.608 54.840 0.107 0.000 0.851 170 L CB 1.884 44.118 42.059 0.291 0.000 1.242 170 L HN 0.217 nan 8.230 nan 0.000 0.404 171 V N 6.859 126.827 119.914 0.089 0.000 2.293 171 V HA 0.519 4.639 4.120 0.000 0.000 0.275 171 V C -0.175 175.975 176.094 0.094 0.000 1.021 171 V CA -0.324 62.056 62.300 0.134 0.000 0.815 171 V CB 1.179 33.122 31.823 0.200 0.000 1.025 171 V HN 0.725 nan 8.190 nan 0.000 0.448 172 I N 4.879 125.512 120.570 0.105 0.000 2.498 172 I HA 0.673 4.843 4.170 0.000 0.000 0.290 172 I C -0.931 175.217 176.117 0.052 0.000 1.032 172 I CA -0.207 61.129 61.300 0.060 0.000 1.073 172 I CB 2.106 40.137 38.000 0.052 0.000 1.251 172 I HN 0.789 nan 8.210 nan 0.000 0.426 173 D N 4.629 125.013 120.400 -0.027 0.000 2.553 173 D HA 0.665 5.305 4.640 0.000 0.000 0.249 173 D C -1.210 175.053 176.300 -0.062 0.000 1.062 173 D CA -0.240 53.696 54.000 -0.106 0.000 1.085 173 D CB 1.308 42.039 40.800 -0.116 0.000 1.350 173 D HN 0.654 nan 8.370 nan 0.000 0.575 174 H N -3.610 115.478 119.070 0.031 0.000 3.060 174 H HA 0.481 5.037 4.556 0.000 0.000 0.330 174 H C -0.831 174.580 175.328 0.138 0.000 1.305 174 H CA -0.981 55.133 56.048 0.110 0.000 1.209 174 H CB 0.683 30.430 29.762 -0.024 0.000 1.913 174 H HN 0.349 nan 8.280 nan 0.000 0.534 175 R N 0.636 121.229 120.500 0.155 0.000 2.784 175 R HA 0.038 4.378 4.340 0.000 0.000 0.266 175 R C -0.009 176.089 176.300 -0.337 0.000 1.044 175 R CA -0.315 55.562 56.100 -0.372 0.000 1.151 175 R CB 0.235 30.032 30.300 -0.839 0.000 1.037 175 R HN 0.679 nan 8.270 nan 0.000 0.478 176 N N 2.162 120.640 118.700 -0.370 0.000 2.549 176 N HA -0.051 4.689 4.740 0.000 0.000 0.267 176 N C -0.217 175.273 175.510 -0.032 0.000 1.182 176 N CA 0.352 53.381 53.050 -0.036 0.000 1.019 176 N CB 0.110 38.410 38.487 -0.312 0.000 1.380 176 N HN 0.431 nan 8.380 nan 0.000 0.505 177 Y N 0.984 121.422 120.300 0.230 0.000 2.519 177 Y HA 0.029 4.579 4.550 0.000 0.000 0.287 177 Y C 1.316 177.289 175.900 0.122 0.000 1.128 177 Y CA 0.317 58.492 58.100 0.126 0.000 1.282 177 Y CB 0.217 38.715 38.460 0.064 0.000 1.027 177 Y HN 0.455 nan 8.280 nan 0.000 0.551 178 D N -1.384 119.197 120.400 0.301 0.000 2.218 178 D HA -0.207 4.433 4.640 0.000 0.000 0.204 178 D C 1.604 178.023 176.300 0.199 0.000 0.976 178 D CA 1.179 55.313 54.000 0.223 0.000 0.853 178 D CB -0.219 40.720 40.800 0.231 0.000 0.939 178 D HN 0.443 nan 8.370 nan 0.000 0.481 179 Y N 0.312 120.659 120.300 0.078 0.000 2.301 179 Y HA 0.145 4.695 4.550 0.000 0.000 0.295 179 Y C 1.818 177.722 175.900 0.006 0.000 1.126 179 Y CA 0.619 58.730 58.100 0.018 0.000 1.154 179 Y CB -0.088 38.348 38.460 -0.040 0.000 1.075 179 Y HN -0.134 nan 8.280 nan 0.000 0.534 180 I N -0.236 120.407 120.570 0.122 0.000 2.163 180 I HA -0.314 3.856 4.170 0.000 0.000 0.243 180 I C 1.977 178.070 176.117 -0.041 0.000 1.085 180 I CA 1.046 62.363 61.300 0.029 0.000 1.347 180 I CB -0.340 37.748 38.000 0.146 0.000 1.044 180 I HN 0.268 nan 8.210 nan 0.000 0.408 181 L N 0.274 121.514 121.223 0.027 0.000 2.083 181 L HA -0.213 4.127 4.340 0.000 0.000 0.209 181 L C 2.782 179.614 176.870 -0.063 0.000 1.083 181 L CA 2.042 56.878 54.840 -0.006 0.000 0.752 181 L CB -1.178 40.894 42.059 0.022 0.000 0.899 181 L HN 0.292 nan 8.230 nan 0.000 0.433 182 S N -1.490 114.151 115.700 -0.099 0.000 2.368 182 S HA -0.156 4.314 4.470 0.000 0.000 0.224 182 S C 1.942 176.420 174.600 -0.204 0.000 1.029 182 S CA 1.805 59.925 58.200 -0.134 0.000 0.988 182 S CB -0.302 62.823 63.200 -0.125 0.000 0.838 182 S HN 0.606 nan 8.310 nan 0.000 0.462 183 T N -3.548 110.798 114.554 -0.346 0.000 3.040 183 T HA 0.468 4.818 4.350 0.000 0.000 0.250 183 T C 1.668 176.250 174.700 -0.196 0.000 1.058 183 T CA 1.025 62.928 62.100 -0.327 0.000 0.988 183 T CB -0.078 68.450 68.868 -0.566 0.000 0.993 183 T HN 1.105 nan 8.240 nan 0.000 0.519 184 G N 0.512 109.222 108.800 -0.150 0.000 2.328 184 G HA2 -0.283 3.677 3.960 0.000 0.000 0.256 184 G HA3 -0.283 3.677 3.960 0.000 0.000 0.256 184 G C 0.286 175.147 174.900 -0.064 0.000 1.014 184 G CA 0.136 45.185 45.100 -0.085 0.000 0.620 184 G HN 0.759 nan 8.290 nan 0.000 0.530 185 C N 1.392 120.642 119.300 -0.082 0.000 2.435 185 C HA 0.888 5.348 4.460 0.000 0.000 0.333 185 C C 0.937 175.933 174.990 0.009 0.000 1.202 185 C CA -0.081 58.912 59.018 -0.042 0.000 1.830 185 C CB 1.146 28.864 27.740 -0.037 0.000 2.326 185 C HN 1.047 nan 8.230 nan 0.000 0.507 186 A N 3.505 126.340 122.820 0.025 0.000 2.293 186 A HA 0.721 5.041 4.320 0.000 0.000 0.302 186 A C -2.476 175.148 177.584 0.066 0.000 1.119 186 A CA -0.958 51.110 52.037 0.051 0.000 0.823 186 A CB -0.243 18.756 19.000 -0.003 0.000 1.097 186 A HN 0.735 nan 8.150 nan 0.000 0.491 187 P HA 0.238 nan 4.420 nan 0.000 0.264 187 P C -2.480 174.813 177.300 -0.010 0.000 1.183 187 P CA -0.324 62.762 63.100 -0.022 0.000 0.763 187 P CB -0.226 31.362 31.700 -0.186 0.000 0.807 188 P HA 0.272 nan 4.420 nan 0.000 0.292 188 P C 0.592 177.903 177.300 0.019 0.000 1.287 188 P CA 0.143 63.251 63.100 0.014 0.000 0.800 188 P CB 0.798 32.505 31.700 0.011 0.000 0.945 189 G N 3.938 112.769 108.800 0.051 0.000 2.625 189 G HA2 -0.320 3.640 3.960 0.000 0.000 0.311 189 G HA3 -0.320 3.640 3.960 0.000 0.000 0.311 189 G C -0.321 174.605 174.900 0.043 0.000 1.324 189 G CA 0.534 45.671 45.100 0.062 0.000 0.918 189 G HN 1.088 nan 8.290 nan 0.000 0.556 190 K N -1.455 118.969 120.400 0.041 0.000 3.278 190 K HA -0.262 4.058 4.320 0.000 0.000 0.270 190 K C -0.027 176.590 176.600 0.029 0.000 0.955 190 K CA 1.558 57.861 56.287 0.026 0.000 0.723 190 K CB -1.756 30.750 32.500 0.010 0.000 1.382 190 K HN 0.864 nan 8.250 nan 0.000 0.461 191 N N 1.249 119.986 118.700 0.062 0.000 2.487 191 N HA 0.244 4.984 4.740 0.000 0.000 0.292 191 N C 1.287 176.836 175.510 0.065 0.000 1.108 191 N CA -0.171 52.943 53.050 0.106 0.000 0.956 191 N CB 0.878 39.505 38.487 0.234 0.000 1.176 191 N HN 0.454 nan 8.380 nan 0.000 0.484 192 I N 1.084 121.685 120.570 0.051 0.000 2.394 192 I HA -0.143 4.027 4.170 0.000 0.000 0.251 192 I C 0.711 176.729 176.117 -0.165 0.000 1.136 192 I CA 1.040 62.292 61.300 -0.080 0.000 1.425 192 I CB -0.157 37.749 38.000 -0.156 0.000 1.079 192 I HN 0.529 nan 8.210 nan 0.000 0.425 193 Y N -0.347 119.832 120.300 -0.201 0.000 2.503 193 Y HA 0.190 4.740 4.550 0.000 0.000 0.277 193 Y C -0.010 175.303 175.900 -0.979 0.000 1.102 193 Y CA -0.415 57.295 58.100 -0.650 0.000 1.261 193 Y CB 0.478 38.291 38.460 -1.079 0.000 1.096 193 Y HN 0.080 nan 8.280 nan 0.000 0.546 194 Y N 1.478 121.777 120.300 -0.002 0.000 2.402 194 Y HA 0.292 4.842 4.550 0.000 0.000 0.325 194 Y C -0.616 175.183 175.900 -0.168 0.000 1.009 194 Y CA -1.478 56.440 58.100 -0.303 0.000 1.278 194 Y CB 0.683 38.656 38.460 -0.812 0.000 1.105 194 Y HN -0.157 nan 8.280 nan 0.000 0.476 195 K N 1.155 121.535 120.400 -0.033 0.000 2.624 195 K HA 0.582 4.902 4.320 0.000 0.000 0.200 195 K C -1.006 175.596 176.600 0.004 0.000 1.036 195 K CA -0.424 55.863 56.287 0.001 0.000 1.029 195 K CB 1.758 34.254 32.500 -0.006 0.000 1.317 195 K HN 0.445 nan 8.250 nan 0.000 0.555 196 S N 1.555 117.271 115.700 0.026 0.000 2.538 196 S HA 0.219 4.689 4.470 0.000 0.000 0.288 196 S C 0.004 174.648 174.600 0.073 0.000 1.108 196 S CA -0.628 57.599 58.200 0.045 0.000 0.971 196 S CB 1.369 64.599 63.200 0.051 0.000 1.041 196 S HN 0.435 nan 8.310 nan 0.000 0.483 197 D N 3.459 123.897 120.400 0.063 0.000 2.363 197 D HA -0.019 4.621 4.640 0.000 0.000 0.226 197 D C 1.265 177.621 176.300 0.094 0.000 1.020 197 D CA 0.323 54.365 54.000 0.071 0.000 0.892 197 D CB 0.256 41.087 40.800 0.053 0.000 0.900 197 D HN 0.327 nan 8.370 nan 0.000 0.531 198 L N 0.655 121.940 121.223 0.103 0.000 2.240 198 L HA -0.003 4.337 4.340 0.000 0.000 0.211 198 L C 0.903 177.882 176.870 0.181 0.000 1.106 198 L CA 1.130 56.045 54.840 0.125 0.000 0.793 198 L CB -0.559 41.566 42.059 0.110 0.000 0.927 198 L HN -0.197 nan 8.230 nan 0.000 0.446 199 T N 0.915 115.584 114.554 0.192 0.000 2.743 199 T HA 0.045 4.395 4.350 0.000 0.000 0.290 199 T C 1.313 176.115 174.700 0.169 0.000 0.908 199 T CA -0.255 61.979 62.100 0.222 0.000 1.092 199 T CB 0.550 69.599 68.868 0.302 0.000 0.882 199 T HN 0.043 nan 8.240 nan 0.000 0.531 200 K N 2.066 122.562 120.400 0.160 0.000 2.262 200 K HA 0.127 4.447 4.320 0.000 0.000 0.200 200 K C 0.500 177.114 176.600 0.024 0.000 1.049 200 K CA 0.600 56.948 56.287 0.101 0.000 0.979 200 K CB 0.271 32.834 32.500 0.104 0.000 0.773 200 K HN 0.705 nan 8.250 nan 0.000 0.474 201 D N -1.135 119.266 120.400 0.003 0.000 2.706 201 D HA 0.337 4.977 4.640 0.000 0.000 0.225 201 D C -1.591 174.659 176.300 -0.083 0.000 1.241 201 D CA -0.499 53.474 54.000 -0.046 0.000 0.784 201 D CB 1.523 42.265 40.800 -0.096 0.000 1.521 201 D HN -0.134 nan 8.370 nan 0.000 0.461 202 I N 2.749 123.252 120.570 -0.112 0.000 2.517 202 I HA 0.226 4.396 4.170 0.000 0.000 0.280 202 I C -0.600 175.394 176.117 -0.205 0.000 1.061 202 I CA -0.509 60.651 61.300 -0.234 0.000 1.091 202 I CB 2.006 39.897 38.000 -0.182 0.000 1.205 202 I HN 0.306 nan 8.210 nan 0.000 0.459 203 T N 4.440 118.857 114.554 -0.228 0.000 2.771 203 T HA 0.282 4.632 4.350 0.000 0.000 0.291 203 T C 0.659 175.265 174.700 -0.157 0.000 0.954 203 T CA -0.098 61.908 62.100 -0.158 0.000 1.045 203 T CB 1.090 69.878 68.868 -0.133 0.000 0.917 203 T HN 0.467 nan 8.240 nan 0.000 0.484 204 T N 2.132 116.624 114.554 -0.104 0.000 2.773 204 T HA 0.404 4.754 4.350 0.000 0.000 0.337 204 T C 0.157 174.824 174.700 -0.055 0.000 1.086 204 T CA -0.591 61.467 62.100 -0.069 0.000 0.998 204 T CB 0.301 69.146 68.868 -0.037 0.000 1.281 204 T HN 0.506 nan 8.240 nan 0.000 0.525 205 S N 0.190 115.873 115.700 -0.029 0.000 2.284 205 S HA 0.215 4.685 4.470 0.000 0.000 0.220 205 S C -1.038 173.554 174.600 -0.014 0.000 0.692 205 S CA -0.671 57.513 58.200 -0.026 0.000 0.895 205 S CB 0.189 63.370 63.200 -0.031 0.000 1.346 205 S HN 0.496 nan 8.310 nan 0.000 0.391 206 V N 3.922 123.825 119.914 -0.018 0.000 2.407 206 V HA 0.581 4.701 4.120 0.000 0.000 0.278 206 V C -0.027 176.056 176.094 -0.018 0.000 1.037 206 V CA -0.642 61.645 62.300 -0.020 0.000 0.900 206 V CB 1.286 33.094 31.823 -0.025 0.000 0.983 206 V HN 0.669 nan 8.190 nan 0.000 0.459 207 L N 5.781 126.995 121.223 -0.015 0.000 2.318 207 L HA 0.634 4.974 4.340 0.000 0.000 0.277 207 L C 0.302 177.185 176.870 0.022 0.000 1.008 207 L CA 0.155 55.001 54.840 0.009 0.000 0.846 207 L CB 1.617 43.698 42.059 0.035 0.000 1.220 207 L HN 0.832 nan 8.230 nan 0.000 0.423 208 T N 2.715 117.272 114.554 0.006 0.000 2.767 208 T HA 0.640 4.990 4.350 0.000 0.000 0.284 208 T C -0.399 174.299 174.700 -0.004 0.000 0.973 208 T CA -0.593 61.509 62.100 0.003 0.000 0.996 208 T CB 1.140 69.999 68.868 -0.015 0.000 0.927 208 T HN 0.296 nan 8.240 nan 0.000 0.456 209 V N 5.148 125.053 119.914 -0.015 0.000 2.394 209 V HA 0.361 4.481 4.120 0.000 0.000 0.282 209 V C 0.248 176.310 176.094 -0.054 0.000 1.031 209 V CA -0.823 61.439 62.300 -0.063 0.000 0.881 209 V CB 0.573 32.292 31.823 -0.173 0.000 0.982 209 V HN 1.090 nan 8.190 nan 0.000 0.451 210 N N 4.785 123.459 118.700 -0.043 0.000 2.642 210 N HA -0.236 4.504 4.740 0.000 0.000 0.269 210 N C 0.881 176.378 175.510 -0.023 0.000 1.073 210 N CA 1.143 54.174 53.050 -0.032 0.000 0.748 210 N CB -1.181 37.284 38.487 -0.037 0.000 0.894 210 N HN 0.978 nan 8.380 nan 0.000 0.548 211 N N -1.367 117.322 118.700 -0.018 0.000 2.661 211 N HA -0.299 4.441 4.740 0.000 0.000 0.249 211 N C -0.749 174.755 175.510 -0.010 0.000 1.142 211 N CA 1.345 54.388 53.050 -0.013 0.000 0.727 211 N CB -0.225 38.257 38.487 -0.010 0.000 1.099 211 N HN 0.568 nan 8.380 nan 0.000 0.558 212 K N 0.576 120.970 120.400 -0.011 0.000 2.507 212 K HA 0.446 4.766 4.320 0.000 0.000 0.252 212 K C -0.796 175.798 176.600 -0.010 0.000 0.943 212 K CA -0.163 56.121 56.287 -0.005 0.000 0.808 212 K CB 1.546 34.051 32.500 0.009 0.000 1.142 212 K HN 0.123 nan 8.250 nan 0.000 0.426 213 A N 3.577 126.373 122.820 -0.040 0.000 2.561 213 A HA -0.031 4.289 4.320 0.000 0.000 0.251 213 A C 0.361 177.875 177.584 -0.118 0.000 1.062 213 A CA 0.576 52.561 52.037 -0.087 0.000 0.761 213 A CB -0.227 18.692 19.000 -0.136 0.000 0.986 213 A HN 0.953 nan 8.150 nan 0.000 0.510 214 H N 1.908 120.861 119.070 -0.196 0.000 2.695 214 H HA 0.483 5.039 4.556 0.000 0.000 0.267 214 H C 0.121 175.313 175.328 -0.226 0.000 0.973 214 H CA 1.123 57.058 56.048 -0.188 0.000 1.223 214 H CB 0.298 30.018 29.762 -0.069 0.000 1.442 214 H HN 0.736 nan 8.280 nan 0.000 0.478 215 M N 0.287 119.739 119.600 -0.248 0.000 2.426 215 M HA 0.407 4.887 4.480 0.000 0.000 0.289 215 M C -2.248 173.975 176.300 -0.128 0.000 1.168 215 M CA -0.767 54.379 55.300 -0.257 0.000 0.933 215 M CB 1.913 34.372 32.600 -0.236 0.000 1.750 215 M HN -0.171 nan 8.290 nan 0.000 0.494 216 V N 2.828 122.696 119.914 -0.077 0.000 2.409 216 V HA 0.560 4.680 4.120 0.000 0.000 0.291 216 V C -0.416 175.743 176.094 0.109 0.000 1.020 216 V CA -0.325 61.997 62.300 0.037 0.000 0.848 216 V CB 1.852 33.749 31.823 0.123 0.000 0.990 216 V HN 0.936 nan 8.190 nan 0.000 0.430 217 T N 6.927 121.515 114.554 0.056 0.000 2.770 217 T HA 0.620 4.970 4.350 0.000 0.000 0.283 217 T C -0.356 174.355 174.700 0.019 0.000 0.988 217 T CA -0.255 61.867 62.100 0.037 0.000 0.957 217 T CB 0.704 69.565 68.868 -0.012 0.000 0.930 217 T HN 0.334 nan 8.240 nan 0.000 0.443 218 L N 3.322 124.566 121.223 0.034 0.000 2.317 218 L HA 0.519 4.859 4.340 0.000 0.000 0.281 218 L C -0.055 176.599 176.870 -0.360 0.000 1.024 218 L CA -0.840 53.882 54.840 -0.197 0.000 0.810 218 L CB 1.293 43.188 42.059 -0.272 0.000 1.240 218 L HN 0.517 nan 8.230 nan 0.000 0.427 219 D N 2.850 122.994 120.400 -0.427 0.000 2.441 219 D HA 0.291 4.931 4.640 0.000 0.000 0.231 219 D C -0.919 175.071 176.300 -0.517 0.000 1.073 219 D CA -0.232 53.556 54.000 -0.353 0.000 0.850 219 D CB 1.434 42.114 40.800 -0.199 0.000 1.062 219 D HN 0.212 nan 8.370 nan 0.000 0.524 220 Y N 0.477 120.458 120.300 -0.532 0.000 2.320 220 Y HA 0.319 4.869 4.550 0.000 0.000 0.324 220 Y C 1.058 176.624 175.900 -0.557 0.000 1.190 220 Y CA -0.438 57.252 58.100 -0.683 0.000 1.215 220 Y CB 1.323 38.988 38.460 -1.325 0.000 1.221 220 Y HN 0.014 nan 8.280 nan 0.000 0.486 221 T N 2.372 116.832 114.554 -0.157 0.000 3.008 221 T HA 0.461 4.811 4.350 0.000 0.000 0.328 221 T C -1.100 173.659 174.700 0.097 0.000 1.020 221 T CA -0.637 61.432 62.100 -0.051 0.000 1.043 221 T CB 0.304 69.107 68.868 -0.108 0.000 1.010 221 T HN 0.320 nan 8.240 nan 0.000 0.466 222 V N 3.553 123.582 119.914 0.192 0.000 2.384 222 V HA 0.414 4.534 4.120 0.000 0.000 0.287 222 V C 0.310 176.591 176.094 0.311 0.000 1.020 222 V CA -0.964 61.496 62.300 0.266 0.000 0.850 222 V CB 1.737 33.734 31.823 0.290 0.000 0.987 222 V HN 0.823 nan 8.190 nan 0.000 0.436 223 Q N 3.499 123.478 119.800 0.298 0.000 2.286 223 Q HA 0.300 4.640 4.340 0.000 0.000 0.267 223 Q C -0.889 175.102 176.000 -0.016 0.000 1.028 223 Q CA -0.247 55.578 55.803 0.037 0.000 0.901 223 Q CB 1.346 30.016 28.738 -0.114 0.000 1.183 223 Q HN 0.614 nan 8.270 nan 0.000 0.392 224 V N 8.346 128.226 119.914 -0.058 0.000 2.427 224 V HA 0.178 4.298 4.120 0.000 0.000 0.268 224 V C -2.000 174.055 176.094 -0.065 0.000 1.046 224 V CA -1.587 60.703 62.300 -0.016 0.000 0.970 224 V CB 0.798 32.629 31.823 0.012 0.000 1.001 224 V HN 0.840 nan 8.190 nan 0.000 0.476 225 P HA 0.074 nan 4.420 nan 0.000 0.259 225 P C 0.915 178.188 177.300 -0.046 0.000 1.155 225 P CA 1.984 65.061 63.100 -0.039 0.000 0.759 225 P CB 0.104 31.799 31.700 -0.007 0.000 0.753 226 G N 3.886 112.647 108.800 -0.065 0.000 2.972 226 G HA2 -0.110 3.850 3.960 0.000 0.000 0.265 226 G HA3 -0.110 3.850 3.960 0.000 0.000 0.265 226 G C 0.611 175.464 174.900 -0.079 0.000 1.506 226 G CA 0.493 45.560 45.100 -0.055 0.000 1.016 226 G HN 1.084 nan 8.290 nan 0.000 0.563 227 A N -0.138 122.650 122.820 -0.054 0.000 2.771 227 A HA 0.469 4.789 4.320 0.000 0.000 0.294 227 A C 1.912 179.469 177.584 -0.046 0.000 1.500 227 A CA 2.054 54.060 52.037 -0.051 0.000 0.829 227 A CB -1.646 17.303 19.000 -0.085 0.000 0.998 227 A HN 3.145 nan 8.150 nan 0.000 0.526 228 G N -2.196 106.584 108.800 -0.033 0.000 2.312 228 G HA2 0.564 4.524 3.960 0.000 0.000 0.322 228 G HA3 0.564 4.524 3.960 0.000 0.000 0.322 228 G C -0.623 174.266 174.900 -0.018 0.000 1.645 228 G CA 0.086 45.174 45.100 -0.020 0.000 0.919 228 G HN 1.641 nan 8.290 nan 0.000 0.699 229 R N 0.896 121.392 120.500 -0.006 0.000 2.893 229 R HA 0.432 4.772 4.340 0.000 0.000 0.279 229 R C 0.513 176.811 176.300 -0.003 0.000 1.076 229 R CA -0.096 56.002 56.100 -0.004 0.000 1.203 229 R CB -0.409 29.892 30.300 0.002 0.000 1.137 229 R HN 0.871 nan 8.270 nan 0.000 0.541 230 D N -1.171 119.228 120.400 -0.001 0.000 2.531 230 D HA 0.289 4.929 4.640 0.000 0.000 0.239 230 D C 0.902 177.207 176.300 0.008 0.000 1.144 230 D CA 0.648 54.649 54.000 0.002 0.000 0.869 230 D CB 0.310 41.112 40.800 0.004 0.000 1.160 230 D HN 0.787 nan 8.370 nan 0.000 0.484 231 G N 1.537 110.344 108.800 0.012 0.000 2.278 231 G HA2 -0.010 3.950 3.960 0.000 0.000 0.210 231 G HA3 -0.010 3.950 3.960 0.000 0.000 0.210 231 G C 0.162 175.078 174.900 0.027 0.000 1.000 231 G CA -0.146 44.966 45.100 0.020 0.000 0.635 231 G HN 1.362 nan 8.290 nan 0.000 0.495 232 A N 1.370 124.202 122.820 0.020 0.000 2.522 232 A HA 0.797 5.117 4.320 0.000 0.000 0.285 232 A C -2.792 174.793 177.584 0.002 0.000 1.198 232 A CA -1.042 51.012 52.037 0.028 0.000 0.742 232 A CB 1.926 20.941 19.000 0.026 0.000 1.176 232 A HN 0.193 nan 8.150 nan 0.000 0.444 233 P HA 0.562 nan 4.420 nan 0.000 0.284 233 P C 0.109 177.279 177.300 -0.218 0.000 1.258 233 P CA -0.100 62.913 63.100 -0.145 0.000 0.824 233 P CB 1.936 33.538 31.700 -0.163 0.000 1.038 234 G N 1.220 109.779 108.800 -0.402 0.000 2.452 234 G HA2 0.675 4.635 3.960 0.000 0.000 0.324 234 G HA3 0.675 4.635 3.960 0.000 0.000 0.324 234 G C -1.471 173.120 174.900 -0.516 0.000 1.214 234 G CA -0.444 44.497 45.100 -0.266 0.000 0.947 234 G HN 0.279 nan 8.290 nan 0.000 0.478 235 F N 0.093 120.070 119.950 0.045 0.000 2.654 235 F HA 0.779 5.306 4.527 0.000 0.000 0.334 235 F C 0.515 176.357 175.800 0.071 0.000 1.078 235 F CA -1.131 56.902 58.000 0.056 0.000 0.986 235 F CB 2.444 41.470 39.000 0.043 0.000 1.362 235 F HN 0.488 nan 8.300 nan 0.000 0.498 236 S N 0.731 116.614 115.700 0.305 0.000 2.521 236 S HA 0.676 5.146 4.470 0.000 0.000 0.295 236 S C -1.458 173.290 174.600 0.245 0.000 1.098 236 S CA -0.800 57.549 58.200 0.248 0.000 0.999 236 S CB 1.077 64.426 63.200 0.248 0.000 1.034 236 S HN 0.602 nan 8.310 nan 0.000 0.483 237 K N 3.204 123.727 120.400 0.205 0.000 2.376 237 K HA 0.623 4.943 4.320 0.000 0.000 0.257 237 K C -1.253 175.470 176.600 0.205 0.000 0.939 237 K CA -0.572 55.780 56.287 0.107 0.000 0.809 237 K CB 1.479 34.002 32.500 0.039 0.000 1.121 237 K HN 0.683 nan 8.250 nan 0.000 0.425 238 F N -0.610 119.391 119.950 0.084 0.000 2.645 238 F HA 0.622 5.149 4.527 0.000 0.000 0.310 238 F C -0.957 174.925 175.800 0.136 0.000 1.102 238 F CA -1.327 56.715 58.000 0.069 0.000 0.952 238 F CB 1.508 40.525 39.000 0.029 0.000 1.326 238 F HN 0.389 nan 8.300 nan 0.000 0.456 239 R N 2.344 123.009 120.500 0.275 0.000 2.686 239 R HA 0.805 5.145 4.340 0.000 0.000 0.286 239 R C -2.421 173.998 176.300 0.199 0.000 0.969 239 R CA -0.693 55.516 56.100 0.182 0.000 0.898 239 R CB 1.955 32.285 30.300 0.049 0.000 1.183 239 R HN 0.753 nan 8.270 nan 0.000 0.456 240 L N 1.746 123.105 121.223 0.226 0.000 2.388 240 L HA 0.508 4.848 4.340 0.000 0.000 0.264 240 L C -0.806 175.936 176.870 -0.213 0.000 0.998 240 L CA -0.555 54.312 54.840 0.044 0.000 0.817 240 L CB 2.405 44.627 42.059 0.272 0.000 1.338 240 L HN 0.787 nan 8.230 nan 0.000 0.414 241 S N 2.102 117.556 115.700 -0.410 0.000 2.482 241 S HA 0.840 5.310 4.470 0.000 0.000 0.303 241 S C -1.234 172.978 174.600 -0.648 0.000 1.091 241 S CA -0.580 57.392 58.200 -0.379 0.000 1.057 241 S CB 1.436 64.548 63.200 -0.147 0.000 1.031 241 S HN 0.339 nan 8.310 nan 0.000 0.485 242 Y N 0.062 120.351 120.300 -0.019 0.000 2.576 242 Y HA 0.487 5.037 4.550 0.000 0.000 0.346 242 Y C -0.675 175.145 175.900 -0.133 0.000 1.018 242 Y CA -1.339 56.733 58.100 -0.046 0.000 1.050 242 Y CB 0.985 39.465 38.460 0.034 0.000 1.280 242 Y HN 0.731 nan 8.280 nan 0.000 0.474 243 Y N 4.986 125.221 120.300 -0.108 0.000 2.350 243 Y HA 0.404 4.954 4.550 0.000 0.000 0.340 243 Y C -2.414 173.112 175.900 -0.625 0.000 1.006 243 Y CA -2.923 54.989 58.100 -0.313 0.000 1.166 243 Y CB 1.308 39.603 38.460 -0.275 0.000 1.168 243 Y HN 0.262 nan 8.280 nan 0.000 0.502 244 P HA 0.056 nan 4.420 nan 0.000 0.263 244 P C -1.320 175.588 177.300 -0.653 0.000 1.601 244 P CA 0.310 62.742 63.100 -1.113 0.000 1.161 244 P CB -0.471 30.870 31.700 -0.600 0.000 1.730 245 H N 1.350 120.229 119.070 -0.319 0.000 2.878 245 H HA 0.135 4.691 4.556 0.000 0.000 0.290 245 H C 0.493 175.844 175.328 0.039 0.000 1.065 245 H CA 0.061 56.150 56.048 0.067 0.000 1.477 245 H CB 0.171 29.985 29.762 0.086 0.000 1.484 245 H HN 0.392 nan 8.280 nan 0.000 0.504 246 C N 4.699 124.114 119.300 0.193 0.000 2.601 246 C HA -0.042 4.418 4.460 0.000 0.000 0.409 246 C C 2.017 177.091 174.990 0.141 0.000 1.293 246 C CA -0.462 58.651 59.018 0.157 0.000 2.101 246 C CB -0.108 27.706 27.740 0.123 0.000 2.639 246 C HN 0.863 nan 8.230 nan 0.000 0.592 247 L N 5.143 126.412 121.223 0.077 0.000 1.965 247 L HA -0.200 4.140 4.340 0.000 0.000 0.226 247 L C 2.505 179.450 176.870 0.125 0.000 1.083 247 L CA 2.890 57.739 54.840 0.015 0.000 0.790 247 L CB -1.372 40.425 42.059 -0.437 0.000 0.898 247 L HN 0.820 nan 8.230 nan 0.000 0.439 248 A N -1.388 121.474 122.820 0.070 0.000 1.915 248 A HA -0.367 3.953 4.320 0.000 0.000 0.220 248 A C 2.560 180.203 177.584 0.099 0.000 1.198 248 A CA 3.024 55.111 52.037 0.084 0.000 0.647 248 A CB -1.526 17.516 19.000 0.069 0.000 0.825 248 A HN 0.690 nan 8.150 nan 0.000 0.456 249 S N -2.007 113.771 115.700 0.130 0.000 2.356 249 S HA -0.160 4.310 4.470 0.000 0.000 0.223 249 S C 1.787 176.455 174.600 0.114 0.000 1.032 249 S CA 1.603 59.884 58.200 0.136 0.000 1.005 249 S CB -0.516 62.807 63.200 0.204 0.000 0.867 249 S HN 0.552 nan 8.310 nan 0.000 0.449 250 F N 2.100 122.060 119.950 0.017 0.000 2.134 250 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 250 F C 2.516 178.178 175.800 -0.230 0.000 1.097 250 F CA 2.012 59.935 58.000 -0.129 0.000 1.264 250 F CB -0.894 38.024 39.000 -0.137 0.000 1.001 250 F HN 0.201 nan 8.300 nan 0.000 0.479 251 T N -0.292 114.306 114.554 0.072 0.000 2.665 251 T HA -0.298 4.052 4.350 0.000 0.000 0.268 251 T C 1.874 176.403 174.700 -0.285 0.000 1.035 251 T CA 1.826 63.846 62.100 -0.133 0.000 1.151 251 T CB -0.430 68.445 68.868 0.012 0.000 0.862 251 T HN 0.462 nan 8.240 nan 0.000 0.438 252 E N 0.129 120.238 120.200 -0.152 0.000 2.051 252 E HA -0.141 4.209 4.350 0.000 0.000 0.192 252 E C 2.193 178.683 176.600 -0.184 0.000 0.991 252 E CA 0.872 57.193 56.400 -0.132 0.000 0.799 252 E CB -0.161 29.508 29.700 -0.053 0.000 0.748 252 E HN 0.195 nan 8.360 nan 0.000 0.449 253 L N 0.807 121.882 121.223 -0.245 0.000 1.955 253 L HA -0.175 4.165 4.340 0.000 0.000 0.213 253 L C 2.608 179.231 176.870 -0.412 0.000 1.072 253 L CA 1.612 56.262 54.840 -0.316 0.000 0.755 253 L CB -1.171 40.643 42.059 -0.410 0.000 0.888 253 L HN 0.171 nan 8.230 nan 0.000 0.432 254 V N -0.663 118.852 119.914 -0.665 0.000 2.324 254 V HA -0.372 3.748 4.120 0.000 0.000 0.250 254 V C 2.529 178.555 176.094 -0.114 0.000 1.060 254 V CA 2.085 64.082 62.300 -0.506 0.000 1.042 254 V CB -0.251 31.223 31.823 -0.583 0.000 0.650 254 V HN 0.647 nan 8.190 nan 0.000 0.450 255 Q N -0.564 119.146 119.800 -0.151 0.000 2.050 255 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 255 Q C 2.279 178.308 176.000 0.048 0.000 0.980 255 Q CA 2.043 57.835 55.803 -0.020 0.000 0.840 255 Q CB -0.271 28.389 28.738 -0.130 0.000 0.898 255 Q HN 0.863 nan 8.270 nan 0.000 0.424 256 E N 0.608 120.780 120.200 -0.046 0.000 2.153 256 E HA -0.191 4.159 4.350 0.000 0.000 0.194 256 E C 1.795 178.368 176.600 -0.044 0.000 0.988 256 E CA 0.933 57.311 56.400 -0.036 0.000 0.811 256 E CB -0.074 29.588 29.700 -0.064 0.000 0.746 256 E HN 0.301 nan 8.360 nan 0.000 0.466 257 A N 0.160 122.917 122.820 -0.105 0.000 2.076 257 A HA -0.118 4.202 4.320 0.000 0.000 0.220 257 A C 1.465 178.871 177.584 -0.298 0.000 1.160 257 A CA 0.950 52.849 52.037 -0.231 0.000 0.653 257 A CB -0.589 18.186 19.000 -0.375 0.000 0.801 257 A HN 0.382 nan 8.150 nan 0.000 0.455 258 F N -0.861 119.048 119.950 -0.070 0.000 2.693 258 F HA 0.354 4.881 4.527 -0.000 0.000 0.303 258 F C 1.751 177.535 175.800 -0.026 0.000 1.097 258 F CA 0.436 58.414 58.000 -0.038 0.000 1.330 258 F CB 0.108 39.091 39.000 -0.029 0.000 1.067 258 F HN 0.313 nan 8.300 nan 0.000 0.565 259 G N 0.501 109.356 108.800 0.092 0.000 2.203 259 G HA2 -0.148 3.812 3.960 0.000 0.000 0.263 259 G HA3 -0.148 3.812 3.960 0.000 0.000 0.263 259 G C 1.378 176.320 174.900 0.070 0.000 1.012 259 G CA 0.268 45.402 45.100 0.057 0.000 0.749 259 G HN 1.112 nan 8.290 nan 0.000 0.512 260 G N -1.416 107.438 108.800 0.091 0.000 2.212 260 G HA2 -0.299 3.661 3.960 0.000 0.000 0.266 260 G HA3 -0.299 3.661 3.960 0.000 0.000 0.266 260 G C 0.646 175.581 174.900 0.060 0.000 0.978 260 G CA 0.782 45.919 45.100 0.061 0.000 0.632 260 G HN 1.110 nan 8.290 nan 0.000 0.537 261 R N 0.830 121.384 120.500 0.091 0.000 3.266 261 R HA 0.529 4.869 4.340 0.000 0.000 0.224 261 R C 0.656 176.980 176.300 0.040 0.000 1.525 261 R CA 0.571 56.713 56.100 0.069 0.000 1.364 261 R CB -1.247 29.106 30.300 0.087 0.000 1.276 261 R HN 1.117 nan 8.270 nan 0.000 0.660 262 C N -1.620 117.661 119.300 -0.032 0.000 3.249 262 C HA 0.482 4.942 4.460 0.000 0.000 0.350 262 C C -1.280 173.649 174.990 -0.101 0.000 1.431 262 C CA -1.094 57.825 59.018 -0.165 0.000 1.209 262 C CB 1.767 29.234 27.740 -0.455 0.000 1.546 262 C HN 0.577 nan 8.230 nan 0.000 0.450 263 Q N 0.761 120.485 119.800 -0.127 0.000 2.320 263 Q HA 0.489 4.829 4.340 0.000 0.000 0.268 263 Q C -0.946 175.038 176.000 -0.026 0.000 1.023 263 Q CA -0.074 55.704 55.803 -0.042 0.000 0.744 263 Q CB 0.859 29.579 28.738 -0.030 0.000 1.246 263 Q HN 0.815 nan 8.270 nan 0.000 0.462 264 H N 1.375 120.412 119.070 -0.055 0.000 2.502 264 H HA 0.743 5.299 4.556 0.000 0.000 0.338 264 H C -0.979 174.368 175.328 0.032 0.000 1.155 264 H CA -0.002 56.037 56.048 -0.015 0.000 1.237 264 H CB 1.602 31.373 29.762 0.014 0.000 1.534 264 H HN 0.725 nan 8.280 nan 0.000 0.523 265 S N 2.981 118.229 115.700 -0.753 0.000 2.578 265 S HA 0.424 4.894 4.470 0.000 0.000 0.272 265 S C -1.558 172.706 174.600 -0.560 0.000 1.145 265 S CA -0.590 57.353 58.200 -0.429 0.000 0.835 265 S CB 1.333 64.451 63.200 -0.136 0.000 1.104 265 S HN 0.623 nan 8.310 nan 0.000 0.458 266 V N 2.471 122.220 119.914 -0.275 0.000 2.808 266 V HA 0.794 4.914 4.120 0.000 0.000 0.308 266 V C -1.770 174.245 176.094 -0.131 0.000 1.099 266 V CA -0.864 61.266 62.300 -0.284 0.000 0.920 266 V CB 1.420 33.026 31.823 -0.361 0.000 1.014 266 V HN 1.079 nan 8.190 nan 0.000 0.425 267 L N 5.342 126.431 121.223 -0.223 0.000 2.322 267 L HA 0.861 5.201 4.340 0.000 0.000 0.269 267 L C 1.443 178.187 176.870 -0.210 0.000 1.012 267 L CA -0.095 54.640 54.840 -0.176 0.000 0.815 267 L CB 1.390 43.238 42.059 -0.352 0.000 1.295 267 L HN 0.738 nan 8.230 nan 0.000 0.438 268 G N -0.501 108.251 108.800 -0.080 0.000 2.707 268 G HA2 -0.099 3.861 3.960 0.000 0.000 0.204 268 G HA3 -0.099 3.861 3.960 0.000 0.000 0.204 268 G C 0.077 174.770 174.900 -0.344 0.000 1.435 268 G CA 0.389 45.386 45.100 -0.171 0.000 0.890 268 G HN 0.673 nan 8.290 nan 0.000 0.552 269 D N -0.105 120.192 120.400 -0.172 0.000 3.163 269 D HA 0.392 5.032 4.640 0.000 0.000 0.284 269 D C -0.274 175.950 176.300 -0.126 0.000 1.368 269 D CA -0.577 53.307 54.000 -0.192 0.000 0.895 269 D CB -0.372 40.441 40.800 0.022 0.000 1.061 269 D HN 0.262 nan 8.370 nan 0.000 0.496 270 F N -0.345 119.358 119.950 -0.411 0.000 2.737 270 F HA -0.286 4.241 4.527 0.000 0.000 0.288 270 F C 0.474 176.003 175.800 -0.452 0.000 0.708 270 F CA 0.458 58.077 58.000 -0.634 0.000 1.483 270 F CB -0.832 37.838 39.000 -0.550 0.000 1.745 270 F HN 0.012 nan 8.300 nan 0.000 0.354 271 K N -0.588 119.704 120.400 -0.179 0.000 2.395 271 K HA 0.645 4.965 4.320 0.000 0.000 0.247 271 K C -2.739 173.828 176.600 -0.056 0.000 0.973 271 K CA -2.079 54.145 56.287 -0.105 0.000 0.828 271 K CB 1.013 33.429 32.500 -0.140 0.000 1.272 271 K HN -0.330 nan 8.250 nan 0.000 0.439 272 P HA 0.005 nan 4.420 nan 0.000 0.267 272 P C -1.116 176.238 177.300 0.090 0.000 1.200 272 P CA 0.158 63.278 63.100 0.033 0.000 0.772 272 P CB 0.138 31.851 31.700 0.022 0.000 0.855 273 Y N 2.974 123.273 120.300 -0.001 0.000 2.331 273 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 273 Y C -0.387 175.547 175.900 0.056 0.000 0.960 273 Y CA -0.884 57.244 58.100 0.046 0.000 1.130 273 Y CB 1.462 39.979 38.460 0.095 0.000 1.164 273 Y HN 0.229 nan 8.280 nan 0.000 0.458 274 R N 7.070 127.175 120.500 -0.658 0.000 2.476 274 R HA 0.439 4.779 4.340 0.000 0.000 0.305 274 R C -2.836 173.035 176.300 -0.716 0.000 0.965 274 R CA -2.084 53.725 56.100 -0.486 0.000 0.867 274 R CB 1.567 31.737 30.300 -0.218 0.000 1.176 274 R HN 0.463 nan 8.270 nan 0.000 0.447 275 P HA 0.005 nan 4.420 nan 0.000 0.264 275 P C 0.613 177.833 177.300 -0.132 0.000 1.183 275 P CA 0.901 63.865 63.100 -0.227 0.000 0.763 275 P CB 0.753 32.456 31.700 0.005 0.000 0.807 276 G N 1.364 110.134 108.800 -0.051 0.000 2.195 276 G HA2 -0.236 3.724 3.960 0.000 0.000 0.246 276 G HA3 -0.236 3.724 3.960 0.000 0.000 0.246 276 G C 0.167 175.047 174.900 -0.033 0.000 0.984 276 G CA 0.198 45.287 45.100 -0.018 0.000 0.633 276 G HN 0.777 nan 8.290 nan 0.000 0.525 277 Q N 0.220 119.967 119.800 -0.089 0.000 2.395 277 Q HA 0.659 4.999 4.340 0.000 0.000 0.271 277 Q C 1.656 177.665 176.000 0.014 0.000 1.026 277 Q CA 0.591 56.361 55.803 -0.056 0.000 0.900 277 Q CB 1.025 29.699 28.738 -0.107 0.000 1.266 277 Q HN 0.988 nan 8.270 nan 0.000 0.430 278 A N 3.588 126.427 122.820 0.031 0.000 1.852 278 A HA -0.252 4.068 4.320 0.000 0.000 0.217 278 A C 0.676 178.303 177.584 0.072 0.000 1.215 278 A CA 1.375 53.441 52.037 0.048 0.000 0.641 278 A CB -1.157 17.873 19.000 0.049 0.000 0.838 278 A HN 0.870 nan 8.150 nan 0.000 0.450 279 Y N 0.448 120.731 120.300 -0.028 0.000 2.805 279 Y HA 0.251 4.801 4.550 0.000 0.000 0.331 279 Y C -0.276 175.606 175.900 -0.031 0.000 1.241 279 Y CA 0.104 58.180 58.100 -0.040 0.000 1.546 279 Y CB 0.369 38.803 38.460 -0.044 0.000 1.248 279 Y HN 0.065 nan 8.280 nan 0.000 0.559 280 V N 10.102 129.630 119.914 -0.644 0.000 2.318 280 V HA 0.235 4.355 4.120 0.000 0.000 0.271 280 V C -1.855 173.643 176.094 -0.993 0.000 1.030 280 V CA -1.787 60.163 62.300 -0.582 0.000 0.844 280 V CB 0.586 32.133 31.823 -0.461 0.000 1.015 280 V HN 0.709 nan 8.190 nan 0.000 0.460 281 P HA 0.147 nan 4.420 nan 0.000 0.272 281 P C 0.463 177.301 177.300 -0.770 0.000 1.223 281 P CA -0.230 62.420 63.100 -0.750 0.000 0.784 281 P CB 1.288 32.597 31.700 -0.652 0.000 0.923 282 C N 0.325 119.239 119.300 -0.644 0.000 2.512 282 C HA 0.148 4.608 4.460 0.000 0.000 0.276 282 C C 0.803 175.212 174.990 -0.968 0.000 1.368 282 C CA 0.499 59.070 59.018 -0.746 0.000 1.755 282 C CB -1.182 26.174 27.740 -0.639 0.000 2.008 282 C HN 0.514 nan 8.230 nan 0.000 0.511 283 Y N -2.075 117.914 120.300 -0.519 0.000 2.605 283 Y HA 0.569 5.119 4.550 0.000 0.000 0.343 283 Y C -0.517 174.922 175.900 -0.768 0.000 1.036 283 Y CA -1.046 56.763 58.100 -0.485 0.000 1.065 283 Y CB 1.063 39.334 38.460 -0.314 0.000 1.288 283 Y HN -0.077 nan 8.280 nan 0.000 0.481 284 F N 2.902 122.613 119.950 -0.399 0.000 2.496 284 F HA 0.450 4.977 4.527 0.000 0.000 0.341 284 F C -0.857 174.517 175.800 -0.710 0.000 1.134 284 F CA -0.877 56.729 58.000 -0.655 0.000 0.968 284 F CB 1.071 39.591 39.000 -0.800 0.000 1.205 284 F HN 0.115 nan 8.300 nan 0.000 0.436 285 I N 4.138 124.390 120.570 -0.530 0.000 2.304 285 I HA 0.204 4.374 4.170 0.000 0.000 0.291 285 I C 0.089 175.964 176.117 -0.404 0.000 1.018 285 I CA -0.462 60.519 61.300 -0.531 0.000 1.260 285 I CB 0.375 37.816 38.000 -0.932 0.000 1.390 285 I HN 0.516 nan 8.210 nan 0.000 0.475 286 H N 5.429 124.417 119.070 -0.137 0.000 2.562 286 H HA 0.426 4.982 4.556 0.000 0.000 0.314 286 H C -0.588 174.738 175.328 -0.004 0.000 1.079 286 H CA -0.455 55.584 56.048 -0.016 0.000 1.349 286 H CB 2.392 32.300 29.762 0.243 0.000 1.432 286 H HN 0.258 nan 8.280 nan 0.000 0.479 287 V N 5.997 125.918 119.914 0.011 0.000 2.357 287 V HA 0.178 4.298 4.120 0.000 0.000 0.284 287 V C -0.181 175.883 176.094 -0.049 0.000 1.018 287 V CA -0.665 61.662 62.300 0.046 0.000 0.841 287 V CB 1.632 33.529 31.823 0.122 0.000 0.991 287 V HN 0.491 nan 8.190 nan 0.000 0.437 288 L N 4.549 125.741 121.223 -0.051 0.000 2.346 288 L HA 0.633 4.973 4.340 0.000 0.000 0.274 288 L C -0.172 176.523 176.870 -0.291 0.000 1.007 288 L CA -0.460 54.255 54.840 -0.207 0.000 0.818 288 L CB 1.986 43.828 42.059 -0.361 0.000 1.284 288 L HN 0.643 nan 8.230 nan 0.000 0.424 289 K N 3.571 123.780 120.400 -0.317 0.000 2.507 289 K HA 0.241 4.561 4.320 0.000 0.000 0.253 289 K C -0.364 176.087 176.600 -0.249 0.000 0.969 289 K CA -0.607 55.534 56.287 -0.244 0.000 0.908 289 K CB 1.411 33.817 32.500 -0.157 0.000 1.127 289 K HN 0.537 nan 8.250 nan 0.000 0.437 290 K N 2.214 122.489 120.400 -0.208 0.000 2.436 290 K HA -0.030 4.290 4.320 0.000 0.000 0.275 290 K C 0.764 177.357 176.600 -0.012 0.000 0.999 290 K CA 0.771 57.013 56.287 -0.074 0.000 0.980 290 K CB 0.713 33.302 32.500 0.148 0.000 0.919 290 K HN 0.774 nan 8.250 nan 0.000 0.484 291 T N -0.094 114.466 114.554 0.011 0.000 2.987 291 T HA 0.267 4.617 4.350 0.000 0.000 0.248 291 T C 0.699 175.423 174.700 0.041 0.000 0.997 291 T CA 0.202 62.316 62.100 0.022 0.000 1.013 291 T CB 0.507 69.382 68.868 0.012 0.000 1.077 291 T HN 0.538 nan 8.240 nan 0.000 0.483 292 G N 0.000 108.834 108.800 0.056 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 45.133 45.100 0.055 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925