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 1d2g_1_A 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 VIDHKNYDYI 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 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 D N 1.327 121.733 120.400 0.010 0.000 2.586 2 D HA 0.437 5.076 4.640 -0.001 0.000 0.254 2 D C -0.658 175.654 176.300 0.020 0.000 1.248 2 D CA 0.146 54.154 54.000 0.013 0.000 0.843 2 D CB 1.331 42.138 40.800 0.011 0.000 1.332 2 D HN 0.684 nan 8.370 nan 0.000 0.523 3 S N -0.324 115.391 115.700 0.025 0.000 2.601 3 S HA 0.552 5.021 4.470 -0.001 0.000 0.271 3 S C 0.353 174.986 174.600 0.055 0.000 1.305 3 S CA -0.686 57.537 58.200 0.038 0.000 1.022 3 S CB 2.427 65.653 63.200 0.044 0.000 0.940 3 S HN 0.104 nan 8.310 nan 0.000 0.525 4 V N 2.536 122.488 119.914 0.064 0.000 2.378 4 V HA 0.268 4.388 4.120 -0.001 0.000 0.288 4 V C -1.106 175.059 176.094 0.118 0.000 1.016 4 V CA -0.737 61.611 62.300 0.080 0.000 0.840 4 V CB 0.595 32.447 31.823 0.049 0.000 0.994 4 V HN 0.877 nan 8.190 nan 0.000 0.431 5 Y N 5.925 126.225 120.300 -0.000 0.000 2.425 5 Y HA 0.490 5.040 4.550 -0.001 0.000 0.347 5 Y C 0.601 176.499 175.900 -0.003 0.000 0.976 5 Y CA -0.260 57.838 58.100 -0.002 0.000 1.190 5 Y CB 0.429 38.888 38.460 -0.003 0.000 1.136 5 Y HN 0.541 nan 8.280 nan 0.000 0.517 6 R N 3.815 124.148 120.500 -0.279 0.000 2.428 6 R HA 0.183 4.523 4.340 -0.001 0.000 0.294 6 R C 1.081 177.155 176.300 -0.376 0.000 1.000 6 R CA -0.199 55.761 56.100 -0.233 0.000 0.960 6 R CB 1.675 31.886 30.300 -0.149 0.000 1.076 6 R HN 0.769 nan 8.270 nan 0.000 0.475 7 T N 2.535 116.964 114.554 -0.209 0.000 2.622 7 T HA -0.182 4.168 4.350 -0.001 0.000 0.266 7 T C 0.673 175.268 174.700 -0.175 0.000 1.047 7 T CA 1.567 63.566 62.100 -0.169 0.000 1.159 7 T CB 0.020 68.839 68.868 -0.082 0.000 0.863 7 T HN 0.594 nan 8.240 nan 0.000 0.422 8 R N -0.250 120.164 120.500 -0.144 0.000 2.774 8 R HA 0.632 4.972 4.340 -0.001 0.000 0.272 8 R C -1.005 175.228 176.300 -0.112 0.000 1.000 8 R CA -0.679 55.347 56.100 -0.123 0.000 0.906 8 R CB 1.266 31.506 30.300 -0.100 0.000 1.227 8 R HN -0.100 nan 8.270 nan 0.000 0.468 9 S N 1.322 116.965 115.700 -0.094 0.000 2.573 9 S HA 0.113 4.583 4.470 -0.001 0.000 0.277 9 S C -0.025 174.536 174.600 -0.065 0.000 1.346 9 S CA -0.452 57.704 58.200 -0.074 0.000 1.034 9 S CB 0.296 63.459 63.200 -0.061 0.000 0.879 9 S HN 0.326 nan 8.310 nan 0.000 0.528 10 L N 2.770 123.966 121.223 -0.044 0.000 2.418 10 L HA 0.389 4.728 4.340 -0.001 0.000 0.274 10 L C 1.452 178.305 176.870 -0.027 0.000 1.135 10 L CA 1.304 56.129 54.840 -0.025 0.000 0.870 10 L CB -0.251 41.815 42.059 0.012 0.000 1.154 10 L HN 1.010 nan 8.230 nan 0.000 0.462 11 G N 2.704 111.482 108.800 -0.036 0.000 2.218 11 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 11 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 11 G C 0.091 174.963 174.900 -0.048 0.000 0.994 11 G CA -0.041 45.038 45.100 -0.035 0.000 0.637 11 G HN 0.819 nan 8.290 nan 0.000 0.505 12 V N -0.743 119.137 119.914 -0.057 0.000 2.539 12 V HA 0.951 5.070 4.120 -0.001 0.000 0.292 12 V C 0.427 176.481 176.094 -0.067 0.000 1.045 12 V CA -0.042 62.223 62.300 -0.058 0.000 0.945 12 V CB 1.469 33.257 31.823 -0.057 0.000 0.993 12 V HN 1.751 nan 8.190 nan 0.000 0.464 13 A N 3.409 126.193 122.820 -0.061 0.000 2.313 13 A HA 1.053 5.373 4.320 -0.001 0.000 0.323 13 A C 0.020 177.570 177.584 -0.058 0.000 1.133 13 A CA -0.407 51.592 52.037 -0.063 0.000 0.847 13 A CB 1.681 20.645 19.000 -0.059 0.000 1.308 13 A HN 2.404 nan 8.150 nan 0.000 0.475 14 A N 0.173 122.959 122.820 -0.057 0.000 2.488 14 A HA 0.619 4.939 4.320 -0.001 0.000 0.298 14 A C 0.198 177.755 177.584 -0.046 0.000 1.044 14 A CA -0.372 51.635 52.037 -0.049 0.000 0.693 14 A CB 0.648 19.618 19.000 -0.050 0.000 1.272 14 A HN 0.814 nan 8.150 nan 0.000 0.402 15 E N 1.693 121.869 120.200 -0.041 0.000 1.973 15 E HA -0.232 4.118 4.350 -0.001 0.000 0.233 15 E C 1.990 178.567 176.600 -0.038 0.000 0.960 15 E CA 2.792 59.169 56.400 -0.039 0.000 0.884 15 E CB -0.364 29.316 29.700 -0.034 0.000 0.817 15 E HN 0.951 nan 8.360 nan 0.000 0.570 16 G N 0.753 109.533 108.800 -0.033 0.000 2.615 16 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.213 16 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.213 16 G C 0.498 175.379 174.900 -0.033 0.000 1.135 16 G CA 0.972 46.053 45.100 -0.031 0.000 0.772 16 G HN 0.345 nan 8.290 nan 0.000 0.542 17 I N -3.031 117.515 120.570 -0.039 0.000 2.646 17 I HA 0.600 4.770 4.170 -0.001 0.000 0.299 17 I C -2.665 173.423 176.117 -0.049 0.000 1.036 17 I CA -3.205 58.070 61.300 -0.042 0.000 1.074 17 I CB 1.995 39.967 38.000 -0.046 0.000 1.258 17 I HN -0.292 nan 8.210 nan 0.000 0.430 18 P HA 0.123 nan 4.420 nan 0.000 0.269 18 P C -0.915 176.342 177.300 -0.072 0.000 1.209 18 P CA 0.038 63.108 63.100 -0.050 0.000 0.776 18 P CB 0.355 32.032 31.700 -0.039 0.000 0.876 19 D N 1.479 121.836 120.400 -0.072 0.000 2.378 19 D HA -0.034 4.606 4.640 -0.001 0.000 0.238 19 D C 1.453 177.664 176.300 -0.148 0.000 1.180 19 D CA 0.088 54.031 54.000 -0.096 0.000 0.895 19 D CB 0.438 41.194 40.800 -0.073 0.000 1.192 19 D HN 0.425 nan 8.370 nan 0.000 0.438 20 Q N 0.130 119.795 119.800 -0.226 0.000 2.045 20 Q HA -0.254 4.085 4.340 -0.001 0.000 0.215 20 Q C 0.694 176.299 176.000 -0.658 0.000 1.026 20 Q CA 2.101 57.616 55.803 -0.479 0.000 0.885 20 Q CB -0.204 28.190 28.738 -0.574 0.000 0.984 20 Q HN 0.594 nan 8.270 nan 0.000 0.414 21 Y N -2.134 118.137 120.300 -0.047 0.000 2.696 21 Y HA 0.456 5.005 4.550 -0.001 0.000 0.260 21 Y C 1.131 177.007 175.900 -0.040 0.000 1.165 21 Y CA -0.062 58.011 58.100 -0.045 0.000 1.189 21 Y CB 0.361 38.783 38.460 -0.063 0.000 1.180 21 Y HN 0.141 nan 8.280 nan 0.000 0.538 22 A N -0.204 122.637 122.820 0.035 0.000 2.076 22 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 22 A C 1.718 179.338 177.584 0.060 0.000 1.160 22 A CA 2.026 54.088 52.037 0.042 0.000 0.653 22 A CB -0.177 18.830 19.000 0.012 0.000 0.801 22 A HN 0.409 nan 8.150 nan 0.000 0.455 23 D N -0.975 119.457 120.400 0.054 0.000 2.433 23 D HA 0.165 4.805 4.640 -0.001 0.000 0.211 23 D C 1.010 177.353 176.300 0.072 0.000 1.114 23 D CA 0.355 54.389 54.000 0.057 0.000 0.837 23 D CB 0.283 41.103 40.800 0.034 0.000 0.984 23 D HN 0.391 nan 8.370 nan 0.000 0.505 24 G N 0.939 109.797 108.800 0.097 0.000 2.647 24 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.234 24 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.234 24 G C 0.992 175.941 174.900 0.081 0.000 1.252 24 G CA -0.231 44.928 45.100 0.097 0.000 0.846 24 G HN 0.056 nan 8.290 nan 0.000 0.589 25 E N 0.839 121.085 120.200 0.077 0.000 2.118 25 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 25 E C 2.769 179.426 176.600 0.096 0.000 0.992 25 E CA 1.279 57.727 56.400 0.081 0.000 0.804 25 E CB -0.070 29.678 29.700 0.079 0.000 0.741 25 E HN 0.530 nan 8.360 nan 0.000 0.458 26 A N 0.878 123.756 122.820 0.097 0.000 1.969 26 A HA -0.034 4.286 4.320 -0.001 0.000 0.218 26 A C 2.258 179.893 177.584 0.086 0.000 1.169 26 A CA 1.508 53.616 52.037 0.119 0.000 0.635 26 A CB -0.282 18.779 19.000 0.102 0.000 0.810 26 A HN 0.293 nan 8.150 nan 0.000 0.445 27 A N -0.724 122.140 122.820 0.073 0.000 2.067 27 A HA 0.032 4.351 4.320 -0.001 0.000 0.217 27 A C 2.143 179.843 177.584 0.193 0.000 1.156 27 A CA 1.169 53.273 52.037 0.113 0.000 0.683 27 A CB -0.268 18.777 19.000 0.076 0.000 0.808 27 A HN 0.497 nan 8.150 nan 0.000 0.455 28 R N -0.611 119.962 120.500 0.121 0.000 2.127 28 R HA -0.020 4.319 4.340 -0.001 0.000 0.217 28 R C 1.873 178.209 176.300 0.060 0.000 1.074 28 R CA 1.343 57.499 56.100 0.093 0.000 0.991 28 R CB -0.132 30.211 30.300 0.072 0.000 0.895 28 R HN 0.473 nan 8.270 nan 0.000 0.450 29 V N -2.392 117.558 119.914 0.060 0.000 2.649 29 V HA -0.082 4.038 4.120 -0.001 0.000 0.248 29 V C 1.805 177.830 176.094 -0.115 0.000 1.054 29 V CA 0.794 63.115 62.300 0.035 0.000 1.073 29 V CB -0.760 31.151 31.823 0.146 0.000 0.699 29 V HN 0.404 nan 8.190 nan 0.000 0.463 30 W N 1.384 122.405 121.300 -0.464 0.000 2.381 30 W HA -0.115 4.545 4.660 -0.001 0.000 0.301 30 W C 2.374 178.726 176.519 -0.279 0.000 1.205 30 W CA 1.885 58.775 57.345 -0.758 0.000 1.285 30 W CB -0.126 28.891 29.460 -0.739 0.000 1.133 30 W HN 0.199 nan 8.180 nan 0.000 0.521 31 Q N 0.008 119.685 119.800 -0.206 0.000 2.084 31 Q HA -0.235 4.105 4.340 -0.001 0.000 0.202 31 Q C 2.250 178.009 176.000 -0.402 0.000 0.978 31 Q CA 1.959 57.531 55.803 -0.385 0.000 0.844 31 Q CB -0.705 28.020 28.738 -0.022 0.000 0.898 31 Q HN 0.401 nan 8.270 nan 0.000 0.426 32 L N -0.199 120.894 121.223 -0.216 0.000 2.083 32 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 32 L C 2.217 178.977 176.870 -0.183 0.000 1.083 32 L CA 1.673 56.419 54.840 -0.156 0.000 0.752 32 L CB -0.602 41.422 42.059 -0.058 0.000 0.899 32 L HN 0.255 nan 8.230 nan 0.000 0.433 33 Y N 1.044 121.138 120.300 -0.344 0.000 2.145 33 Y HA -0.213 4.337 4.550 -0.001 0.000 0.286 33 Y C 2.248 177.919 175.900 -0.382 0.000 1.145 33 Y CA 2.286 60.206 58.100 -0.299 0.000 1.148 33 Y CB -0.482 37.792 38.460 -0.311 0.000 0.981 33 Y HN 0.362 nan 8.280 nan 0.000 0.507 34 I N -1.340 118.716 120.570 -0.856 0.000 2.916 34 I HA 0.099 4.268 4.170 -0.001 0.000 0.267 34 I C 2.103 177.816 176.117 -0.673 0.000 1.263 34 I CA 1.374 62.122 61.300 -0.921 0.000 1.471 34 I CB -0.800 36.597 38.000 -1.004 0.000 1.089 34 I HN 0.264 nan 8.210 nan 0.000 0.468 35 G N 1.001 109.473 108.800 -0.547 0.000 2.683 35 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.213 35 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.213 35 G C 1.033 175.759 174.900 -0.289 0.000 1.142 35 G CA 0.633 45.498 45.100 -0.393 0.000 0.793 35 G HN 0.512 nan 8.290 nan 0.000 0.534 36 D N 0.627 120.849 120.400 -0.297 0.000 2.336 36 D HA 0.037 4.676 4.640 -0.001 0.000 0.229 36 D C 0.419 176.605 176.300 -0.189 0.000 1.061 36 D CA 0.382 54.268 54.000 -0.189 0.000 0.875 36 D CB -0.058 40.666 40.800 -0.126 0.000 0.904 36 D HN 0.129 nan 8.370 nan 0.000 0.525 37 T N -0.713 113.664 114.554 -0.295 0.000 3.150 37 T HA 0.477 4.826 4.350 -0.001 0.000 0.383 37 T C 0.239 174.648 174.700 -0.484 0.000 1.313 37 T CA -0.873 61.054 62.100 -0.288 0.000 1.235 37 T CB 0.930 69.597 68.868 -0.334 0.000 1.088 37 T HN 0.096 nan 8.240 nan 0.000 0.556 38 R N -0.761 119.561 120.500 -0.297 0.000 2.658 38 R HA 0.276 4.616 4.340 -0.001 0.000 0.223 38 R C 0.846 177.217 176.300 0.118 0.000 0.985 38 R CA -0.222 55.709 56.100 -0.283 0.000 1.290 38 R CB -0.644 29.555 30.300 -0.168 0.000 1.723 38 R HN 0.352 nan 8.270 nan 0.000 0.527 39 S N 2.256 118.069 115.700 0.187 0.000 3.829 39 S HA 0.184 4.653 4.470 -0.001 0.000 0.250 39 S C 0.205 175.033 174.600 0.379 0.000 1.263 39 S CA -0.547 57.790 58.200 0.228 0.000 0.955 39 S CB -0.353 62.928 63.200 0.135 0.000 1.611 39 S HN 0.291 nan 8.310 nan 0.000 0.483 40 R N 1.990 122.779 120.500 0.482 0.000 2.767 40 R HA -0.007 4.333 4.340 -0.001 0.000 0.264 40 R C 0.124 176.492 176.300 0.113 0.000 0.987 40 R CA 0.812 57.062 56.100 0.249 0.000 1.114 40 R CB 0.199 30.639 30.300 0.233 0.000 0.976 40 R HN 0.441 nan 8.270 nan 0.000 0.437 41 T N 2.446 117.034 114.554 0.057 0.000 2.795 41 T HA 0.361 4.710 4.350 -0.001 0.000 0.282 41 T C 0.997 175.730 174.700 0.055 0.000 0.980 41 T CA 0.077 62.220 62.100 0.071 0.000 1.012 41 T CB 1.525 70.438 68.868 0.075 0.000 0.936 41 T HN 0.699 nan 8.240 nan 0.000 0.457 42 A N 3.797 126.633 122.820 0.027 0.000 1.948 42 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 42 A C 1.996 179.558 177.584 -0.038 0.000 1.177 42 A CA 1.879 53.912 52.037 -0.008 0.000 0.636 42 A CB -0.479 18.520 19.000 -0.001 0.000 0.815 42 A HN 0.852 nan 8.150 nan 0.000 0.449 43 E N -1.530 118.660 120.200 -0.017 0.000 2.110 43 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 43 E C 1.817 178.244 176.600 -0.289 0.000 0.988 43 E CA 1.460 57.813 56.400 -0.078 0.000 0.804 43 E CB -0.451 29.281 29.700 0.054 0.000 0.745 43 E HN 0.785 nan 8.360 nan 0.000 0.458 44 Y N 1.735 121.832 120.300 -0.338 0.000 2.163 44 Y HA -0.126 4.424 4.550 -0.001 0.000 0.288 44 Y C 2.087 177.880 175.900 -0.178 0.000 1.136 44 Y CA 1.669 59.545 58.100 -0.374 0.000 1.147 44 Y CB -0.254 38.178 38.460 -0.048 0.000 0.987 44 Y HN -0.093 nan 8.280 nan 0.000 0.509 45 K N 0.227 120.421 120.400 -0.343 0.000 2.026 45 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 45 K C 2.243 178.664 176.600 -0.299 0.000 1.048 45 K CA 1.507 57.558 56.287 -0.393 0.000 0.929 45 K CB -0.471 31.906 32.500 -0.204 0.000 0.713 45 K HN 0.331 nan 8.250 nan 0.000 0.439 46 A N 0.784 123.485 122.820 -0.199 0.000 1.877 46 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 46 A C 1.969 179.447 177.584 -0.178 0.000 1.186 46 A CA 1.583 53.528 52.037 -0.153 0.000 0.620 46 A CB -1.187 17.756 19.000 -0.095 0.000 0.822 46 A HN 0.770 nan 8.150 nan 0.000 0.443 47 W N 0.387 121.473 121.300 -0.357 0.000 2.354 47 W HA -0.143 4.517 4.660 -0.001 0.000 0.315 47 W C 1.694 178.078 176.519 -0.225 0.000 1.206 47 W CA 1.798 58.947 57.345 -0.326 0.000 1.290 47 W CB -0.587 28.514 29.460 -0.598 0.000 1.152 47 W HN 0.271 nan 8.180 nan 0.000 0.489 48 L N 0.485 121.247 121.223 -0.768 0.000 2.017 48 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 48 L C 2.305 178.781 176.870 -0.657 0.000 1.073 48 L CA 1.837 56.082 54.840 -0.990 0.000 0.745 48 L CB -1.391 40.289 42.059 -0.632 0.000 0.894 48 L HN 0.067 nan 8.230 nan 0.000 0.432 49 L N -0.167 120.792 121.223 -0.440 0.000 2.017 49 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 49 L C 2.532 179.288 176.870 -0.190 0.000 1.073 49 L CA 1.974 56.670 54.840 -0.240 0.000 0.745 49 L CB -1.871 40.111 42.059 -0.129 0.000 0.894 49 L HN 0.380 nan 8.230 nan 0.000 0.432 50 G N -0.687 107.972 108.800 -0.235 0.000 2.459 50 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.217 50 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.217 50 G C 1.703 176.490 174.900 -0.188 0.000 1.183 50 G CA 1.008 46.002 45.100 -0.177 0.000 0.776 50 G HN 0.392 nan 8.290 nan 0.000 0.552 51 L N -0.375 120.650 121.223 -0.330 0.000 2.127 51 L HA -0.025 4.315 4.340 -0.001 0.000 0.211 51 L C 2.488 179.324 176.870 -0.057 0.000 1.089 51 L CA 1.381 56.089 54.840 -0.221 0.000 0.757 51 L CB -0.232 41.516 42.059 -0.518 0.000 0.899 51 L HN 0.129 nan 8.230 nan 0.000 0.434 52 L N -0.376 120.745 121.223 -0.170 0.000 2.023 52 L HA -0.068 4.271 4.340 -0.001 0.000 0.205 52 L C 2.755 179.643 176.870 0.030 0.000 1.073 52 L CA 1.668 56.456 54.840 -0.085 0.000 0.745 52 L CB -1.043 40.883 42.059 -0.223 0.000 0.900 52 L HN 0.273 nan 8.230 nan 0.000 0.435 53 R N -0.650 119.874 120.500 0.039 0.000 2.083 53 R HA -0.226 4.114 4.340 -0.001 0.000 0.237 53 R C 2.049 178.322 176.300 -0.046 0.000 1.137 53 R CA 1.468 57.569 56.100 0.002 0.000 0.951 53 R CB -0.707 29.590 30.300 -0.005 0.000 0.851 53 R HN 0.515 nan 8.270 nan 0.000 0.434 54 Q N 0.917 120.674 119.800 -0.072 0.000 2.248 54 Q HA -0.208 4.132 4.340 -0.001 0.000 0.208 54 Q C 0.685 176.542 176.000 -0.237 0.000 0.984 54 Q CA 1.748 57.459 55.803 -0.153 0.000 0.875 54 Q CB -0.008 28.616 28.738 -0.190 0.000 0.910 54 Q HN 0.573 nan 8.270 nan 0.000 0.433 55 H N -1.470 117.561 119.070 -0.065 0.000 2.551 55 H HA 0.272 4.828 4.556 -0.001 0.000 0.271 55 H C 0.596 175.886 175.328 -0.062 0.000 0.984 55 H CA 0.478 56.494 56.048 -0.053 0.000 1.164 55 H CB 0.844 30.574 29.762 -0.053 0.000 1.437 55 H HN 0.478 nan 8.280 nan 0.000 0.550 56 G N 0.910 109.699 108.800 -0.018 0.000 2.323 56 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.292 56 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.292 56 G C -0.096 174.669 174.900 -0.225 0.000 1.040 56 G CA 0.286 45.321 45.100 -0.107 0.000 0.942 56 G HN 0.420 nan 8.290 nan 0.000 0.506 57 C N -0.201 118.982 119.300 -0.196 0.000 2.463 57 C HA 0.721 5.180 4.460 -0.001 0.000 0.380 57 C C 1.279 176.116 174.990 -0.254 0.000 1.264 57 C CA -0.548 58.398 59.018 -0.121 0.000 2.161 57 C CB 0.770 28.508 27.740 -0.002 0.000 2.515 57 C HN 0.595 nan 8.230 nan 0.000 0.565 58 H N -0.124 119.077 119.070 0.218 0.000 2.916 58 H HA 0.193 4.748 4.556 -0.001 0.000 0.229 58 H C 0.382 175.857 175.328 0.246 0.000 0.917 58 H CA 0.051 56.231 56.048 0.220 0.000 1.048 58 H CB 0.284 30.088 29.762 0.069 0.000 1.417 58 H HN 0.469 nan 8.280 nan 0.000 0.445 59 R N 2.669 123.349 120.500 0.299 0.000 2.230 59 R HA 0.304 4.644 4.340 -0.001 0.000 0.337 59 R C -0.468 176.046 176.300 0.358 0.000 1.063 59 R CA -0.322 55.949 56.100 0.284 0.000 0.935 59 R CB 1.346 31.741 30.300 0.159 0.000 1.121 59 R HN 0.028 nan 8.270 nan 0.000 0.486 60 V N 2.014 122.115 119.914 0.311 0.000 2.581 60 V HA 0.596 4.716 4.120 -0.001 0.000 0.303 60 V C -0.783 175.375 176.094 0.106 0.000 1.041 60 V CA -1.146 61.261 62.300 0.179 0.000 0.907 60 V CB 1.851 33.664 31.823 -0.017 0.000 0.994 60 V HN 0.537 nan 8.190 nan 0.000 0.442 61 L N 3.824 124.964 121.223 -0.139 0.000 2.305 61 L HA 0.719 5.059 4.340 -0.001 0.000 0.284 61 L C -0.702 176.078 176.870 -0.151 0.000 1.013 61 L CA 0.108 54.711 54.840 -0.396 0.000 0.819 61 L CB 1.444 42.829 42.059 -1.123 0.000 1.227 61 L HN 0.927 nan 8.230 nan 0.000 0.417 62 D N 3.678 124.059 120.400 -0.032 0.000 2.373 62 D HA 0.177 4.817 4.640 -0.001 0.000 0.227 62 D C 0.700 177.058 176.300 0.096 0.000 1.091 62 D CA -0.270 53.765 54.000 0.058 0.000 0.840 62 D CB 1.610 42.482 40.800 0.120 0.000 1.060 62 D HN 0.435 nan 8.370 nan 0.000 0.502 63 V N 1.917 121.919 119.914 0.146 0.000 3.633 63 V HA 0.510 4.630 4.120 -0.001 0.000 0.283 63 V C 0.767 177.111 176.094 0.417 0.000 1.305 63 V CA 0.503 62.969 62.300 0.277 0.000 1.153 63 V CB -0.287 31.767 31.823 0.385 0.000 0.950 63 V HN 0.520 nan 8.190 nan 0.000 0.432 64 A N -1.275 121.736 122.820 0.317 0.000 3.176 64 A HA 0.408 4.728 4.320 -0.001 0.000 0.265 64 A C 1.145 178.864 177.584 0.225 0.000 0.936 64 A CA 0.392 52.627 52.037 0.329 0.000 1.033 64 A CB -0.255 18.982 19.000 0.395 0.000 1.158 64 A HN 0.393 nan 8.150 nan 0.000 0.485 65 C N -0.054 119.358 119.300 0.187 0.000 2.328 65 C HA 0.173 4.633 4.460 -0.001 0.000 0.276 65 C C 2.413 177.508 174.990 0.176 0.000 1.173 65 C CA 2.722 61.851 59.018 0.184 0.000 1.774 65 C CB -1.006 26.826 27.740 0.154 0.000 2.009 65 C HN 1.988 nan 8.230 nan 0.000 0.436 66 G N -0.959 107.934 108.800 0.155 0.000 2.556 66 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.283 66 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.283 66 G C 0.898 175.894 174.900 0.160 0.000 1.177 66 G CA 1.560 46.753 45.100 0.156 0.000 0.978 66 G HN 1.405 nan 8.290 nan 0.000 0.554 67 T N -0.702 113.924 114.554 0.119 0.000 3.163 67 T HA 0.395 4.744 4.350 -0.001 0.000 0.260 67 T C 2.448 177.268 174.700 0.200 0.000 1.156 67 T CA 1.597 63.780 62.100 0.137 0.000 1.072 67 T CB -0.279 68.570 68.868 -0.032 0.000 0.937 67 T HN 2.772 nan 8.240 nan 0.000 0.528 68 G N 0.260 109.197 108.800 0.229 0.000 2.143 68 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.248 68 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.248 68 G C 0.792 175.853 174.900 0.268 0.000 0.991 68 G CA 0.330 45.650 45.100 0.366 0.000 0.689 68 G HN 0.665 nan 8.290 nan 0.000 0.522 69 V N -0.142 119.856 119.914 0.141 0.000 2.427 69 V HA -0.071 4.049 4.120 -0.001 0.000 0.248 69 V C 2.397 178.608 176.094 0.195 0.000 1.051 69 V CA 2.891 65.250 62.300 0.098 0.000 1.048 69 V CB -0.145 31.602 31.823 -0.127 0.000 0.666 69 V HN 0.445 nan 8.190 nan 0.000 0.456 70 D N -0.359 120.179 120.400 0.230 0.000 2.103 70 D HA -0.088 4.552 4.640 -0.001 0.000 0.199 70 D C 2.431 178.780 176.300 0.082 0.000 0.978 70 D CA 1.704 55.850 54.000 0.243 0.000 0.829 70 D CB -0.130 40.818 40.800 0.248 0.000 0.981 70 D HN 0.450 nan 8.370 nan 0.000 0.464 71 S N 0.510 116.255 115.700 0.076 0.000 2.368 71 S HA -0.069 4.401 4.470 -0.001 0.000 0.224 71 S C 2.202 176.579 174.600 -0.372 0.000 1.029 71 S CA 0.340 58.504 58.200 -0.060 0.000 0.988 71 S CB -0.098 63.230 63.200 0.214 0.000 0.838 71 S HN 0.219 nan 8.310 nan 0.000 0.462 72 I N 1.441 121.831 120.570 -0.300 0.000 2.264 72 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 72 I C 2.496 178.482 176.117 -0.218 0.000 1.111 72 I CA 1.223 62.301 61.300 -0.371 0.000 1.382 72 I CB -0.249 37.764 38.000 0.020 0.000 1.060 72 I HN 0.344 nan 8.210 nan 0.000 0.418 73 M N 0.398 119.942 119.600 -0.093 0.000 2.080 73 M HA -0.255 4.224 4.480 -0.001 0.000 0.260 73 M C 2.312 178.553 176.300 -0.099 0.000 1.068 73 M CA 2.021 57.285 55.300 -0.059 0.000 1.109 73 M CB -0.092 32.481 32.600 -0.044 0.000 1.342 73 M HN 0.202 nan 8.290 nan 0.000 0.405 74 L N -0.680 120.446 121.223 -0.162 0.000 2.046 74 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 74 L C 2.356 179.201 176.870 -0.043 0.000 1.077 74 L CA 0.807 55.581 54.840 -0.110 0.000 0.747 74 L CB -0.815 41.085 42.059 -0.265 0.000 0.896 74 L HN 0.177 nan 8.230 nan 0.000 0.432 75 V N 0.018 119.720 119.914 -0.354 0.000 2.392 75 V HA -0.273 3.846 4.120 -0.001 0.000 0.249 75 V C 2.359 178.222 176.094 -0.386 0.000 1.059 75 V CA 1.821 63.788 62.300 -0.554 0.000 1.051 75 V CB -0.498 30.565 31.823 -1.268 0.000 0.658 75 V HN 0.488 nan 8.190 nan 0.000 0.455 76 E N -0.517 119.541 120.200 -0.236 0.000 2.076 76 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 76 E C 1.954 178.545 176.600 -0.015 0.000 0.979 76 E CA 0.646 57.022 56.400 -0.041 0.000 0.807 76 E CB -0.119 29.617 29.700 0.060 0.000 0.761 76 E HN 0.438 nan 8.360 nan 0.000 0.454 77 E N -0.164 120.052 120.200 0.026 0.000 2.533 77 E HA -0.054 4.296 4.350 -0.001 0.000 0.201 77 E C 1.094 177.635 176.600 -0.098 0.000 1.097 77 E CA 0.682 57.111 56.400 0.047 0.000 0.887 77 E CB 0.191 30.033 29.700 0.237 0.000 0.855 77 E HN 0.470 nan 8.360 nan 0.000 0.540 78 G N 0.186 108.926 108.800 -0.099 0.000 2.195 78 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.246 78 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.246 78 G C 0.231 175.004 174.900 -0.211 0.000 0.984 78 G CA -0.013 44.974 45.100 -0.188 0.000 0.633 78 G HN 0.228 nan 8.290 nan 0.000 0.525 79 F N 1.598 121.514 119.950 -0.056 0.000 2.490 79 F HA 0.532 5.059 4.527 -0.001 0.000 0.336 79 F C 1.310 177.096 175.800 -0.023 0.000 1.178 79 F CA 0.547 58.538 58.000 -0.015 0.000 1.301 79 F CB 1.136 40.112 39.000 -0.040 0.000 1.175 79 F HN 0.050 nan 8.300 nan 0.000 0.593 80 S N 2.502 118.342 115.700 0.233 0.000 2.415 80 S HA 0.512 4.982 4.470 -0.001 0.000 0.313 80 S C -0.881 173.848 174.600 0.216 0.000 1.067 80 S CA -0.661 57.640 58.200 0.168 0.000 1.099 80 S CB -0.112 63.177 63.200 0.149 0.000 0.991 80 S HN 0.610 nan 8.310 nan 0.000 0.491 81 V N 3.928 123.951 119.914 0.181 0.000 2.680 81 V HA 0.948 5.068 4.120 -0.001 0.000 0.309 81 V C -0.382 175.918 176.094 0.344 0.000 1.052 81 V CA -0.257 62.172 62.300 0.215 0.000 0.908 81 V CB 1.927 33.794 31.823 0.074 0.000 1.001 81 V HN 0.842 nan 8.190 nan 0.000 0.431 82 T N 2.504 117.242 114.554 0.306 0.000 2.841 82 T HA 0.708 5.058 4.350 -0.001 0.000 0.285 82 T C -0.457 174.356 174.700 0.189 0.000 0.991 82 T CA -0.306 61.959 62.100 0.275 0.000 0.966 82 T CB 1.334 70.366 68.868 0.273 0.000 0.962 82 T HN 1.030 nan 8.240 nan 0.000 0.438 83 S N 2.885 118.712 115.700 0.213 0.000 2.473 83 S HA 0.759 5.228 4.470 -0.001 0.000 0.307 83 S C 0.065 174.705 174.600 0.067 0.000 1.094 83 S CA -0.723 57.583 58.200 0.177 0.000 1.070 83 S CB 1.348 64.756 63.200 0.347 0.000 1.019 83 S HN 1.203 nan 8.310 nan 0.000 0.480 84 V N -0.176 119.777 119.914 0.065 0.000 3.074 84 V HA 0.932 5.051 4.120 -0.001 0.000 0.314 84 V C -1.209 174.909 176.094 0.041 0.000 1.117 84 V CA -0.623 61.697 62.300 0.035 0.000 1.014 84 V CB 2.257 34.098 31.823 0.030 0.000 1.057 84 V HN 0.783 nan 8.190 nan 0.000 0.438 85 D N 0.235 120.631 120.400 -0.008 0.000 2.694 85 D HA 0.631 5.271 4.640 -0.001 0.000 0.260 85 D C 0.003 176.246 176.300 -0.094 0.000 1.250 85 D CA 0.167 54.140 54.000 -0.046 0.000 0.763 85 D CB 2.206 43.012 40.800 0.010 0.000 1.311 85 D HN 0.916 nan 8.370 nan 0.000 0.420 86 A N 0.634 123.359 122.820 -0.160 0.000 2.303 86 A HA 0.251 4.571 4.320 -0.001 0.000 0.217 86 A C 0.690 178.211 177.584 -0.105 0.000 1.205 86 A CA 0.295 52.240 52.037 -0.153 0.000 0.875 86 A CB 0.230 19.088 19.000 -0.236 0.000 0.910 86 A HN 0.187 nan 8.150 nan 0.000 0.501 87 S N 0.042 115.698 115.700 -0.074 0.000 2.438 87 S HA 0.322 4.791 4.470 -0.001 0.000 0.293 87 S C 0.090 174.686 174.600 -0.006 0.000 1.141 87 S CA -0.566 57.613 58.200 -0.035 0.000 1.080 87 S CB 0.649 63.850 63.200 0.001 0.000 0.978 87 S HN 0.302 nan 8.310 nan 0.000 0.479 88 D N 3.782 124.171 120.400 -0.018 0.000 2.194 88 D HA 0.044 4.684 4.640 -0.001 0.000 0.204 88 D C 1.555 177.858 176.300 0.006 0.000 0.964 88 D CA 0.958 54.946 54.000 -0.019 0.000 0.846 88 D CB 0.151 40.928 40.800 -0.038 0.000 0.962 88 D HN 0.575 nan 8.370 nan 0.000 0.490 89 K N -0.315 120.109 120.400 0.041 0.000 2.211 89 K HA 0.019 4.338 4.320 -0.001 0.000 0.203 89 K C 2.011 178.784 176.600 0.288 0.000 1.050 89 K CA 0.716 57.076 56.287 0.122 0.000 0.945 89 K CB 0.202 32.772 32.500 0.117 0.000 0.732 89 K HN 0.109 nan 8.250 nan 0.000 0.451 90 M N -0.470 119.293 119.600 0.273 0.000 2.276 90 M HA -0.074 4.406 4.480 -0.001 0.000 0.262 90 M C 1.856 178.311 176.300 0.259 0.000 1.098 90 M CA 0.680 56.194 55.300 0.358 0.000 1.167 90 M CB -0.361 32.395 32.600 0.260 0.000 1.337 90 M HN 0.068 nan 8.290 nan 0.000 0.446 91 L N 1.634 122.931 121.223 0.123 0.000 2.089 91 L HA -0.251 4.089 4.340 -0.001 0.000 0.213 91 L C 2.475 179.354 176.870 0.015 0.000 1.079 91 L CA 1.885 56.757 54.840 0.053 0.000 0.758 91 L CB -1.078 40.979 42.059 -0.003 0.000 0.891 91 L HN 0.335 nan 8.230 nan 0.000 0.433 92 K N -1.494 118.880 120.400 -0.043 0.000 2.173 92 K HA -0.272 4.047 4.320 -0.001 0.000 0.207 92 K C 2.088 178.551 176.600 -0.228 0.000 1.046 92 K CA 2.047 58.224 56.287 -0.185 0.000 0.929 92 K CB -0.325 31.986 32.500 -0.316 0.000 0.720 92 K HN 0.347 nan 8.250 nan 0.000 0.453 93 Y N -0.012 120.306 120.300 0.031 0.000 2.337 93 Y HA 0.022 4.572 4.550 -0.001 0.000 0.293 93 Y C 2.445 178.387 175.900 0.070 0.000 1.123 93 Y CA 0.894 59.017 58.100 0.038 0.000 1.201 93 Y CB -0.265 38.206 38.460 0.018 0.000 1.011 93 Y HN 0.193 nan 8.280 nan 0.000 0.545 94 A N -0.225 122.714 122.820 0.198 0.000 1.897 94 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 94 A C 2.017 179.626 177.584 0.042 0.000 1.181 94 A CA 1.191 53.329 52.037 0.168 0.000 0.620 94 A CB -0.811 18.240 19.000 0.086 0.000 0.821 94 A HN 0.292 nan 8.150 nan 0.000 0.443 95 L N -0.068 121.137 121.223 -0.030 0.000 2.046 95 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 95 L C 2.290 179.208 176.870 0.080 0.000 1.077 95 L CA 2.062 56.879 54.840 -0.038 0.000 0.747 95 L CB -1.070 40.948 42.059 -0.068 0.000 0.896 95 L HN 0.412 nan 8.230 nan 0.000 0.432 96 K N -0.890 119.557 120.400 0.077 0.000 2.057 96 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 96 K C 2.099 178.821 176.600 0.203 0.000 1.049 96 K CA 1.038 57.399 56.287 0.123 0.000 0.931 96 K CB 0.107 32.647 32.500 0.065 0.000 0.714 96 K HN 0.195 nan 8.250 nan 0.000 0.440 97 E N 0.196 120.529 120.200 0.222 0.000 2.072 97 E HA -0.163 4.187 4.350 -0.001 0.000 0.190 97 E C 2.041 178.818 176.600 0.295 0.000 0.982 97 E CA 0.695 57.241 56.400 0.243 0.000 0.803 97 E CB 0.015 29.908 29.700 0.322 0.000 0.755 97 E HN 0.213 nan 8.360 nan 0.000 0.453 98 R N 0.244 120.990 120.500 0.410 0.000 2.105 98 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 98 R C 2.158 178.644 176.300 0.310 0.000 1.135 98 R CA 1.152 57.546 56.100 0.491 0.000 0.967 98 R CB -0.376 30.077 30.300 0.255 0.000 0.861 98 R HN 0.349 nan 8.270 nan 0.000 0.442 99 W N 1.509 122.871 121.300 0.102 0.000 2.443 99 W HA -0.100 4.560 4.660 -0.001 0.000 0.296 99 W C 1.085 177.626 176.519 0.037 0.000 1.202 99 W CA 0.767 58.146 57.345 0.057 0.000 1.312 99 W CB -0.282 29.191 29.460 0.022 0.000 1.120 99 W HN 0.125 nan 8.180 nan 0.000 0.536 100 N N 0.883 119.628 118.700 0.073 0.000 2.289 100 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 100 N C 1.140 176.550 175.510 -0.166 0.000 1.016 100 N CA 1.264 54.291 53.050 -0.039 0.000 0.872 100 N CB -0.310 38.199 38.487 0.037 0.000 0.973 100 N HN 0.317 nan 8.380 nan 0.000 0.433 101 R N 0.494 120.885 120.500 -0.183 0.000 2.577 101 R HA 0.202 4.542 4.340 -0.001 0.000 0.344 101 R C 1.355 177.572 176.300 -0.139 0.000 1.037 101 R CA -0.199 55.733 56.100 -0.280 0.000 1.102 101 R CB 0.400 30.282 30.300 -0.697 0.000 1.313 101 R HN 0.204 nan 8.270 nan 0.000 0.561 102 R N 0.515 120.922 120.500 -0.156 0.000 2.355 102 R HA -0.064 4.276 4.340 -0.001 0.000 0.219 102 R C 0.737 176.977 176.300 -0.100 0.000 1.107 102 R CA 1.068 57.104 56.100 -0.108 0.000 1.021 102 R CB 0.021 30.118 30.300 -0.338 0.000 0.852 102 R HN -0.137 nan 8.270 nan 0.000 0.475 103 K N 1.311 121.634 120.400 -0.128 0.000 2.365 103 K HA 0.113 4.432 4.320 -0.001 0.000 0.197 103 K C -0.137 176.449 176.600 -0.023 0.000 1.042 103 K CA 0.546 56.781 56.287 -0.088 0.000 0.987 103 K CB 0.291 32.725 32.500 -0.109 0.000 0.779 103 K HN 0.387 nan 8.250 nan 0.000 0.484 104 E N 0.950 121.159 120.200 0.015 0.000 2.194 104 E HA 0.063 4.412 4.350 -0.001 0.000 0.284 104 E C -1.910 174.775 176.600 0.142 0.000 1.035 104 E CA -1.829 54.621 56.400 0.083 0.000 0.836 104 E CB 1.041 30.817 29.700 0.128 0.000 1.070 104 E HN -0.103 nan 8.360 nan 0.000 0.401 105 P HA -0.335 nan 4.420 nan 0.000 0.220 105 P C 0.942 178.298 177.300 0.094 0.000 1.155 105 P CA 1.734 64.878 63.100 0.075 0.000 0.880 105 P CB 0.227 31.952 31.700 0.042 0.000 0.790 106 A N -1.768 121.116 122.820 0.108 0.000 1.873 106 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 106 A C 1.923 179.514 177.584 0.012 0.000 1.186 106 A CA 1.268 53.319 52.037 0.024 0.000 0.616 106 A CB -1.678 17.288 19.000 -0.057 0.000 0.823 106 A HN 0.099 nan 8.150 nan 0.000 0.442 107 F N 0.059 120.059 119.950 0.083 0.000 2.451 107 F HA -0.076 4.451 4.527 -0.001 0.000 0.299 107 F C 1.910 177.840 175.800 0.216 0.000 1.101 107 F CA 1.423 59.536 58.000 0.188 0.000 1.436 107 F CB -0.276 38.816 39.000 0.154 0.000 1.074 107 F HN 0.358 nan 8.300 nan 0.000 0.553 108 D N -0.121 120.436 120.400 0.262 0.000 2.194 108 D HA -0.100 4.539 4.640 -0.001 0.000 0.204 108 D C 1.748 178.147 176.300 0.166 0.000 0.964 108 D CA 0.962 55.067 54.000 0.177 0.000 0.846 108 D CB 0.111 40.973 40.800 0.104 0.000 0.962 108 D HN -0.028 nan 8.370 nan 0.000 0.490 109 K N -0.681 119.813 120.400 0.157 0.000 2.444 109 K HA 0.090 4.409 4.320 -0.001 0.000 0.193 109 K C -0.440 176.289 176.600 0.216 0.000 1.024 109 K CA -0.302 56.071 56.287 0.142 0.000 1.077 109 K CB 0.107 32.663 32.500 0.093 0.000 0.833 109 K HN 0.203 nan 8.250 nan 0.000 0.517 110 W N 1.692 122.999 121.300 0.012 0.000 2.356 110 W HA 0.169 4.829 4.660 -0.001 0.000 0.311 110 W C -0.817 175.734 176.519 0.053 0.000 1.328 110 W CA -0.955 56.392 57.345 0.004 0.000 1.251 110 W CB 0.290 29.722 29.460 -0.046 0.000 1.280 110 W HN -0.362 nan 8.180 nan 0.000 0.524 111 V N 9.548 129.589 119.914 0.211 0.000 2.350 111 V HA 0.282 4.402 4.120 -0.001 0.000 0.276 111 V C 0.201 176.190 176.094 -0.174 0.000 1.028 111 V CA -0.662 61.645 62.300 0.011 0.000 0.860 111 V CB 0.639 32.530 31.823 0.113 0.000 0.990 111 V HN 0.279 nan 8.190 nan 0.000 0.453 112 I N 5.078 125.462 120.570 -0.309 0.000 2.382 112 I HA 0.562 4.732 4.170 -0.001 0.000 0.286 112 I C -0.123 175.906 176.117 -0.146 0.000 1.002 112 I CA -0.283 60.825 61.300 -0.319 0.000 1.135 112 I CB 1.510 39.203 38.000 -0.513 0.000 1.288 112 I HN 0.495 nan 8.210 nan 0.000 0.448 113 E N 4.821 124.976 120.200 -0.075 0.000 2.410 113 E HA 0.501 4.851 4.350 -0.001 0.000 0.269 113 E C -1.070 175.511 176.600 -0.032 0.000 0.937 113 E CA -0.859 55.518 56.400 -0.039 0.000 0.793 113 E CB 1.941 31.640 29.700 -0.002 0.000 1.314 113 E HN 0.456 nan 8.360 nan 0.000 0.447 114 E N 0.123 120.307 120.200 -0.028 0.000 2.204 114 E HA 0.734 5.084 4.350 -0.001 0.000 0.276 114 E C -0.802 175.784 176.600 -0.023 0.000 0.974 114 E CA -0.790 55.591 56.400 -0.032 0.000 0.815 114 E CB 1.802 31.479 29.700 -0.038 0.000 1.119 114 E HN 0.485 nan 8.360 nan 0.000 0.393 115 A N 3.006 125.804 122.820 -0.037 0.000 2.586 115 A HA 0.584 4.903 4.320 -0.001 0.000 0.290 115 A C -1.595 175.940 177.584 -0.081 0.000 1.086 115 A CA -0.803 51.218 52.037 -0.026 0.000 0.665 115 A CB 1.649 20.658 19.000 0.015 0.000 1.279 115 A HN 0.669 nan 8.150 nan 0.000 0.423 116 N N -0.129 118.538 118.700 -0.055 0.000 2.310 116 N HA 0.409 5.148 4.740 -0.001 0.000 0.292 116 N C 0.321 175.857 175.510 0.043 0.000 1.049 116 N CA -0.750 52.233 53.050 -0.111 0.000 0.849 116 N CB 0.819 39.266 38.487 -0.066 0.000 1.532 116 N HN 0.645 nan 8.380 nan 0.000 0.479 117 W N 2.314 123.646 121.300 0.053 0.000 2.325 117 W HA -0.152 4.508 4.660 -0.001 0.000 0.299 117 W C 1.360 177.917 176.519 0.064 0.000 1.215 117 W CA 0.205 57.596 57.345 0.076 0.000 1.244 117 W CB -0.645 28.886 29.460 0.119 0.000 1.140 117 W HN 0.565 nan 8.180 nan 0.000 0.523 118 L N -0.026 121.353 121.223 0.260 0.000 2.201 118 L HA -0.111 4.229 4.340 -0.001 0.000 0.212 118 L C 1.987 178.923 176.870 0.111 0.000 1.105 118 L CA 2.302 57.241 54.840 0.164 0.000 0.775 118 L CB -1.991 40.134 42.059 0.111 0.000 0.913 118 L HN 0.077 nan 8.230 nan 0.000 0.440 119 T N -5.648 108.963 114.554 0.096 0.000 3.200 119 T HA 0.138 4.487 4.350 -0.001 0.000 0.284 119 T C 1.531 176.277 174.700 0.077 0.000 1.009 119 T CA -0.284 61.857 62.100 0.068 0.000 0.907 119 T CB -0.031 68.862 68.868 0.042 0.000 1.120 119 T HN -0.063 nan 8.240 nan 0.000 0.534 120 L N 3.689 124.979 121.223 0.111 0.000 2.010 120 L HA -0.223 4.116 4.340 -0.001 0.000 0.219 120 L C 2.321 179.247 176.870 0.092 0.000 1.077 120 L CA 2.600 57.510 54.840 0.117 0.000 0.773 120 L CB -0.560 41.598 42.059 0.166 0.000 0.892 120 L HN 0.518 nan 8.230 nan 0.000 0.436 121 D N -1.863 118.586 120.400 0.080 0.000 2.265 121 D HA -0.219 4.421 4.640 -0.001 0.000 0.208 121 D C 1.441 177.779 176.300 0.063 0.000 0.977 121 D CA 1.060 55.102 54.000 0.070 0.000 0.871 121 D CB -0.239 40.593 40.800 0.054 0.000 0.925 121 D HN 0.301 nan 8.370 nan 0.000 0.485 122 K N -0.135 120.299 120.400 0.056 0.000 2.353 122 K HA 0.094 4.413 4.320 -0.001 0.000 0.195 122 K C 0.684 177.311 176.600 0.045 0.000 1.031 122 K CA 0.143 56.457 56.287 0.046 0.000 1.079 122 K CB 0.656 33.178 32.500 0.036 0.000 0.857 122 K HN 0.125 nan 8.250 nan 0.000 0.535 123 D N -0.206 120.225 120.400 0.052 0.000 2.380 123 D HA 0.039 4.678 4.640 -0.001 0.000 0.212 123 D C -0.050 176.286 176.300 0.060 0.000 1.021 123 D CA 0.347 54.374 54.000 0.045 0.000 0.884 123 D CB 1.014 41.836 40.800 0.037 0.000 1.001 123 D HN -0.202 nan 8.370 nan 0.000 0.506 124 V N 2.499 122.462 119.914 0.082 0.000 2.487 124 V HA 0.322 4.441 4.120 -0.001 0.000 0.298 124 V C -2.452 173.724 176.094 0.137 0.000 1.028 124 V CA -1.643 60.727 62.300 0.116 0.000 0.860 124 V CB 2.062 33.963 31.823 0.130 0.000 0.991 124 V HN -0.124 nan 8.190 nan 0.000 0.427 125 P HA 0.310 nan 4.420 nan 0.000 0.260 125 P C 0.729 178.114 177.300 0.141 0.000 1.651 125 P CA -0.148 63.018 63.100 0.111 0.000 1.139 125 P CB 1.037 32.784 31.700 0.079 0.000 1.756 126 A N 3.514 126.430 122.820 0.159 0.000 1.884 126 A HA 0.079 4.398 4.320 -0.001 0.000 0.219 126 A C 1.670 179.247 177.584 -0.011 0.000 1.197 126 A CA 2.151 54.291 52.037 0.173 0.000 0.637 126 A CB -1.488 17.603 19.000 0.151 0.000 0.827 126 A HN 0.610 nan 8.150 nan 0.000 0.450 127 G N -1.537 107.260 108.800 -0.006 0.000 2.588 127 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.273 127 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.273 127 G C 0.121 174.998 174.900 -0.038 0.000 1.211 127 G CA 0.603 45.676 45.100 -0.046 0.000 0.958 127 G HN 0.477 nan 8.290 nan 0.000 0.543 128 D N 2.353 122.712 120.400 -0.069 0.000 2.559 128 D HA 0.530 5.170 4.640 -0.001 0.000 0.234 128 D C 0.819 177.099 176.300 -0.034 0.000 1.226 128 D CA 2.003 55.981 54.000 -0.036 0.000 0.830 128 D CB 0.164 40.946 40.800 -0.031 0.000 1.028 128 D HN 1.739 nan 8.370 nan 0.000 0.492 129 G N -0.040 108.732 108.800 -0.047 0.000 2.707 129 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.686 129 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.686 129 G C -0.768 174.082 174.900 -0.083 0.000 1.315 129 G CA -1.024 44.091 45.100 0.025 0.000 0.832 129 G HN 0.084 nan 8.290 nan 0.000 0.573 130 F N 0.453 120.436 119.950 0.055 0.000 2.458 130 F HA 0.482 5.008 4.527 -0.001 0.000 0.330 130 F C 1.450 177.284 175.800 0.056 0.000 1.082 130 F CA -0.418 57.618 58.000 0.061 0.000 0.995 130 F CB 1.709 40.747 39.000 0.063 0.000 1.170 130 F HN 0.455 nan 8.300 nan 0.000 0.478 131 D N 1.336 121.868 120.400 0.219 0.000 2.092 131 D HA -0.028 4.612 4.640 -0.001 0.000 0.193 131 D C 0.474 176.844 176.300 0.117 0.000 0.994 131 D CA 1.424 55.507 54.000 0.138 0.000 0.828 131 D CB -0.073 40.797 40.800 0.117 0.000 0.963 131 D HN 0.410 nan 8.370 nan 0.000 0.450 132 A N -0.204 122.690 122.820 0.124 0.000 2.401 132 A HA 0.608 4.928 4.320 -0.001 0.000 0.310 132 A C -1.070 176.549 177.584 0.059 0.000 1.075 132 A CA -0.546 51.522 52.037 0.051 0.000 0.746 132 A CB 2.171 21.151 19.000 -0.034 0.000 1.277 132 A HN -0.072 nan 8.150 nan 0.000 0.425 133 V N 3.103 123.035 119.914 0.030 0.000 2.525 133 V HA 0.488 4.607 4.120 -0.001 0.000 0.299 133 V C -0.410 175.690 176.094 0.010 0.000 1.034 133 V CA -0.226 62.071 62.300 -0.005 0.000 0.863 133 V CB 1.146 32.974 31.823 0.010 0.000 0.999 133 V HN 0.863 nan 8.190 nan 0.000 0.423 134 I N 1.571 122.147 120.570 0.010 0.000 2.603 134 I HA 0.822 4.991 4.170 -0.001 0.000 0.300 134 I C -0.328 175.839 176.117 0.084 0.000 1.017 134 I CA -0.393 60.937 61.300 0.051 0.000 1.098 134 I CB 2.034 40.063 38.000 0.049 0.000 1.279 134 I HN 0.619 nan 8.210 nan 0.000 0.437 135 C N 7.483 126.843 119.300 0.100 0.000 3.392 135 C HA 0.506 4.966 4.460 -0.001 0.000 0.217 135 C C -0.551 174.506 174.990 0.111 0.000 1.222 135 C CA -0.438 58.656 59.018 0.127 0.000 1.200 135 C CB -0.686 27.094 27.740 0.066 0.000 1.818 135 C HN 0.736 nan 8.230 nan 0.000 0.586 136 L N 1.711 122.984 121.223 0.084 0.000 2.472 136 L HA 0.722 5.062 4.340 -0.001 0.000 0.256 136 L C 1.631 178.431 176.870 -0.117 0.000 1.111 136 L CA 1.383 56.206 54.840 -0.029 0.000 0.800 136 L CB 0.126 42.125 42.059 -0.100 0.000 1.286 136 L HN 0.806 nan 8.230 nan 0.000 0.479 137 G N 0.995 109.570 108.800 -0.374 0.000 2.157 137 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.248 137 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.248 137 G C 0.601 175.562 174.900 0.102 0.000 0.979 137 G CA 0.762 45.717 45.100 -0.242 0.000 0.650 137 G HN 0.896 nan 8.290 nan 0.000 0.529 138 N N -1.179 117.620 118.700 0.164 0.000 2.758 138 N HA -0.185 4.555 4.740 -0.001 0.000 0.248 138 N C 1.107 176.684 175.510 0.112 0.000 1.076 138 N CA 1.802 55.000 53.050 0.246 0.000 0.696 138 N CB -1.288 37.414 38.487 0.358 0.000 0.979 138 N HN 0.577 nan 8.380 nan 0.000 0.550 139 S N -1.006 114.729 115.700 0.059 0.000 2.458 139 S HA 0.119 4.589 4.470 -0.001 0.000 0.223 139 S C 1.162 175.843 174.600 0.135 0.000 1.019 139 S CA 0.390 58.531 58.200 -0.098 0.000 0.937 139 S CB -0.160 63.188 63.200 0.247 0.000 0.788 139 S HN 0.493 nan 8.310 nan 0.000 0.511 140 F N 2.870 122.848 119.950 0.046 0.000 2.293 140 F HA 0.006 4.533 4.527 -0.001 0.000 0.300 140 F C 2.159 178.040 175.800 0.136 0.000 1.086 140 F CA 0.758 58.718 58.000 -0.066 0.000 1.375 140 F CB -0.347 38.483 39.000 -0.282 0.000 1.045 140 F HN 0.200 nan 8.300 nan 0.000 0.516 141 A N -1.038 121.925 122.820 0.238 0.000 2.178 141 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 141 A C 1.744 179.534 177.584 0.344 0.000 1.157 141 A CA 1.561 53.823 52.037 0.375 0.000 0.689 141 A CB -1.330 17.987 19.000 0.528 0.000 0.787 141 A HN 0.673 nan 8.150 nan 0.000 0.465 142 H N -2.017 117.215 119.070 0.270 0.000 2.457 142 H HA 0.057 4.612 4.556 -0.001 0.000 0.294 142 H C 0.290 175.652 175.328 0.057 0.000 1.064 142 H CA 0.055 56.175 56.048 0.119 0.000 1.330 142 H CB 0.082 29.923 29.762 0.132 0.000 1.395 142 H HN 0.395 nan 8.280 nan 0.000 0.541 143 L N 3.943 125.266 121.223 0.166 0.000 2.385 143 L HA 0.157 4.497 4.340 -0.001 0.000 0.281 143 L C -2.200 174.752 176.870 0.138 0.000 1.106 143 L CA -1.990 52.900 54.840 0.082 0.000 0.856 143 L CB 0.446 42.483 42.059 -0.036 0.000 1.186 143 L HN -0.080 nan 8.230 nan 0.000 0.453 144 P HA 0.131 nan 4.420 nan 0.000 0.276 144 P C -1.225 176.129 177.300 0.090 0.000 1.261 144 P CA -0.467 62.720 63.100 0.145 0.000 0.800 144 P CB 0.743 32.472 31.700 0.049 0.000 1.066 145 D N -0.316 120.061 120.400 -0.038 0.000 2.499 145 D HA 0.181 4.820 4.640 -0.001 0.000 0.225 145 D C 0.838 177.150 176.300 0.019 0.000 1.124 145 D CA -0.158 53.722 54.000 -0.200 0.000 0.938 145 D CB -0.141 40.512 40.800 -0.245 0.000 1.014 145 D HN 0.027 nan 8.370 nan 0.000 0.517 146 S N 2.350 118.054 115.700 0.006 0.000 2.368 146 S HA -0.093 4.377 4.470 -0.001 0.000 0.224 146 S C 1.673 176.304 174.600 0.051 0.000 1.029 146 S CA 0.645 58.875 58.200 0.049 0.000 0.988 146 S CB 0.111 63.324 63.200 0.023 0.000 0.838 146 S HN 0.454 nan 8.310 nan 0.000 0.462 147 K N 0.213 120.619 120.400 0.011 0.000 2.504 147 K HA 0.035 4.354 4.320 -0.001 0.000 0.195 147 K C 1.497 178.102 176.600 0.008 0.000 1.036 147 K CA 0.565 56.855 56.287 0.004 0.000 0.984 147 K CB -0.062 32.430 32.500 -0.014 0.000 0.788 147 K HN 0.484 nan 8.250 nan 0.000 0.488 148 G N 1.913 110.737 108.800 0.040 0.000 2.527 148 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 148 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 148 G C -0.307 174.605 174.900 0.021 0.000 1.177 148 G CA 0.273 45.391 45.100 0.031 0.000 0.695 148 G HN 0.524 nan 8.290 nan 0.000 0.517 149 D N 1.193 121.584 120.400 -0.016 0.000 2.210 149 D HA 0.510 5.150 4.640 -0.001 0.000 0.249 149 D C 0.572 176.813 176.300 -0.098 0.000 1.062 149 D CA -0.663 53.319 54.000 -0.030 0.000 0.891 149 D CB 0.937 41.724 40.800 -0.021 0.000 1.186 149 D HN 0.385 nan 8.370 nan 0.000 0.432 150 Q N 0.707 120.431 119.800 -0.126 0.000 2.336 150 Q HA 0.009 4.349 4.340 -0.001 0.000 0.231 150 Q C 1.042 176.954 176.000 -0.147 0.000 0.900 150 Q CA -0.124 55.507 55.803 -0.286 0.000 0.966 150 Q CB -0.278 28.349 28.738 -0.185 0.000 1.219 150 Q HN 0.573 nan 8.270 nan 0.000 0.412 151 S N -0.555 115.087 115.700 -0.097 0.000 2.382 151 S HA -0.228 4.242 4.470 -0.001 0.000 0.228 151 S C 1.456 176.060 174.600 0.006 0.000 1.027 151 S CA 1.060 59.243 58.200 -0.028 0.000 0.991 151 S CB -0.017 63.171 63.200 -0.020 0.000 0.823 151 S HN 0.490 nan 8.310 nan 0.000 0.469 152 E N 0.355 120.542 120.200 -0.022 0.000 2.152 152 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 152 E C 2.018 178.748 176.600 0.218 0.000 0.983 152 E CA 0.984 57.425 56.400 0.069 0.000 0.818 152 E CB -0.131 29.595 29.700 0.044 0.000 0.758 152 E HN 0.571 nan 8.360 nan 0.000 0.467 153 H N 0.452 119.565 119.070 0.072 0.000 2.357 153 H HA 0.023 4.578 4.556 -0.001 0.000 0.301 153 H C 1.969 177.418 175.328 0.202 0.000 1.082 153 H CA 1.042 57.218 56.048 0.213 0.000 1.342 153 H CB -0.033 29.841 29.762 0.188 0.000 1.389 153 H HN 0.055 nan 8.280 nan 0.000 0.511 154 R N -0.214 120.411 120.500 0.209 0.000 2.092 154 R HA -0.065 4.275 4.340 -0.001 0.000 0.231 154 R C 2.202 178.545 176.300 0.072 0.000 1.119 154 R CA 0.951 57.104 56.100 0.089 0.000 0.970 154 R CB -0.351 29.975 30.300 0.044 0.000 0.864 154 R HN 0.164 nan 8.270 nan 0.000 0.440 155 L N 0.618 121.899 121.223 0.097 0.000 2.141 155 L HA 0.005 4.344 4.340 -0.001 0.000 0.209 155 L C 2.116 179.057 176.870 0.118 0.000 1.094 155 L CA 1.692 56.583 54.840 0.085 0.000 0.763 155 L CB -0.356 41.752 42.059 0.082 0.000 0.908 155 L HN 0.079 nan 8.230 nan 0.000 0.437 156 A N -1.084 121.856 122.820 0.200 0.000 1.970 156 A HA -0.031 4.289 4.320 -0.001 0.000 0.216 156 A C 2.055 179.724 177.584 0.143 0.000 1.170 156 A CA 1.239 53.439 52.037 0.272 0.000 0.645 156 A CB -0.614 18.645 19.000 0.431 0.000 0.816 156 A HN 0.393 nan 8.150 nan 0.000 0.447 157 L N -0.080 121.180 121.223 0.062 0.000 2.240 157 L HA 0.002 4.342 4.340 -0.001 0.000 0.211 157 L C 2.266 179.032 176.870 -0.173 0.000 1.106 157 L CA 2.042 56.782 54.840 -0.167 0.000 0.793 157 L CB -0.531 41.375 42.059 -0.254 0.000 0.927 157 L HN 0.559 nan 8.230 nan 0.000 0.446 158 K N -0.845 119.496 120.400 -0.098 0.000 2.186 158 K HA -0.083 4.236 4.320 -0.001 0.000 0.202 158 K C 1.664 178.201 176.600 -0.105 0.000 1.052 158 K CA 1.253 57.464 56.287 -0.125 0.000 0.965 158 K CB -0.010 32.451 32.500 -0.066 0.000 0.746 158 K HN 0.366 nan 8.250 nan 0.000 0.457 159 N N 0.432 119.114 118.700 -0.029 0.000 2.270 159 N HA -0.031 4.708 4.740 -0.001 0.000 0.181 159 N C 1.752 177.259 175.510 -0.005 0.000 1.016 159 N CA 0.879 53.935 53.050 0.011 0.000 0.870 159 N CB 0.055 38.592 38.487 0.083 0.000 0.979 159 N HN 0.147 nan 8.380 nan 0.000 0.431 160 I N 1.019 121.565 120.570 -0.041 0.000 2.162 160 I HA -0.183 3.987 4.170 -0.001 0.000 0.238 160 I C 2.523 178.566 176.117 -0.125 0.000 1.076 160 I CA 0.662 61.924 61.300 -0.063 0.000 1.353 160 I CB -0.420 37.499 38.000 -0.135 0.000 1.063 160 I HN 0.102 nan 8.210 nan 0.000 0.408 161 A N 1.014 123.671 122.820 -0.273 0.000 1.903 161 A HA -0.317 4.002 4.320 -0.001 0.000 0.219 161 A C 2.454 179.842 177.584 -0.326 0.000 1.191 161 A CA 2.668 54.385 52.037 -0.533 0.000 0.638 161 A CB -1.182 17.154 19.000 -1.107 0.000 0.823 161 A HN 0.560 nan 8.150 nan 0.000 0.451 162 S N -1.007 114.565 115.700 -0.213 0.000 2.462 162 S HA -0.141 4.329 4.470 -0.001 0.000 0.243 162 S C 1.621 176.223 174.600 0.003 0.000 1.003 162 S CA 1.666 59.811 58.200 -0.091 0.000 0.970 162 S CB -0.483 62.687 63.200 -0.050 0.000 0.762 162 S HN 0.445 nan 8.310 nan 0.000 0.510 163 M N 1.225 120.843 119.600 0.029 0.000 2.556 163 M HA 0.256 4.735 4.480 -0.001 0.000 0.245 163 M C 0.041 176.462 176.300 0.202 0.000 1.128 163 M CA 0.255 55.642 55.300 0.145 0.000 1.069 163 M CB -0.203 32.464 32.600 0.110 0.000 1.469 163 M HN 0.111 nan 8.290 nan 0.000 0.494 164 V N 3.313 123.300 119.914 0.122 0.000 2.389 164 V HA 0.155 4.274 4.120 -0.001 0.000 0.264 164 V C 0.700 176.884 176.094 0.150 0.000 1.049 164 V CA -0.777 61.622 62.300 0.165 0.000 0.932 164 V CB 0.177 32.124 31.823 0.208 0.000 1.011 164 V HN 0.477 nan 8.190 nan 0.000 0.475 165 R N 5.760 126.346 120.500 0.143 0.000 2.784 165 R HA 0.276 4.616 4.340 -0.001 0.000 0.266 165 R C -2.634 173.728 176.300 0.103 0.000 1.044 165 R CA -1.211 54.949 56.100 0.100 0.000 1.151 165 R CB -0.435 29.910 30.300 0.073 0.000 1.037 165 R HN 0.354 nan 8.270 nan 0.000 0.478 166 P HA 0.048 nan 4.420 nan 0.000 0.268 166 P C 0.344 177.687 177.300 0.072 0.000 1.205 166 P CA 1.125 64.275 63.100 0.084 0.000 0.771 166 P CB 0.873 32.612 31.700 0.065 0.000 0.858 167 G N 1.482 110.323 108.800 0.068 0.000 2.179 167 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.260 167 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.260 167 G C 0.624 175.556 174.900 0.054 0.000 0.977 167 G CA -0.053 45.081 45.100 0.057 0.000 0.641 167 G HN 0.890 nan 8.290 nan 0.000 0.533 168 G N -1.088 107.752 108.800 0.066 0.000 2.557 168 G HA2 0.681 4.641 3.960 -0.001 0.000 0.292 168 G HA3 0.681 4.641 3.960 -0.001 0.000 0.292 168 G C -0.576 174.336 174.900 0.020 0.000 1.237 168 G CA -0.550 44.587 45.100 0.061 0.000 0.978 168 G HN 0.588 nan 8.290 nan 0.000 0.498 169 L N -0.931 120.289 121.223 -0.006 0.000 2.333 169 L HA 0.706 5.045 4.340 -0.001 0.000 0.269 169 L C -0.743 176.141 176.870 0.024 0.000 1.010 169 L CA -0.842 53.960 54.840 -0.063 0.000 0.818 169 L CB 2.061 44.009 42.059 -0.185 0.000 1.306 169 L HN 0.440 nan 8.230 nan 0.000 0.430 170 L N 2.853 124.093 121.223 0.028 0.000 2.406 170 L HA 0.712 5.051 4.340 -0.001 0.000 0.272 170 L C -1.515 175.388 176.870 0.055 0.000 0.980 170 L CA -0.333 54.560 54.840 0.089 0.000 0.831 170 L CB 1.929 44.130 42.059 0.235 0.000 1.253 170 L HN 0.240 nan 8.230 nan 0.000 0.406 171 V N 6.898 126.857 119.914 0.075 0.000 2.326 171 V HA 0.561 4.681 4.120 -0.001 0.000 0.281 171 V C -0.247 175.936 176.094 0.148 0.000 1.015 171 V CA -0.369 62.015 62.300 0.141 0.000 0.823 171 V CB 1.227 33.160 31.823 0.183 0.000 1.009 171 V HN 0.756 nan 8.190 nan 0.000 0.436 172 I N 4.671 125.335 120.570 0.156 0.000 2.619 172 I HA 0.655 4.825 4.170 -0.001 0.000 0.292 172 I C -1.435 174.774 176.117 0.154 0.000 1.100 172 I CA -0.302 61.070 61.300 0.120 0.000 1.043 172 I CB 2.488 40.515 38.000 0.044 0.000 1.239 172 I HN 0.791 nan 8.210 nan 0.000 0.420 173 D N 5.721 126.183 120.400 0.103 0.000 2.553 173 D HA 0.576 5.216 4.640 -0.001 0.000 0.249 173 D C -1.289 175.023 176.300 0.021 0.000 1.062 173 D CA -0.140 53.904 54.000 0.074 0.000 1.085 173 D CB 1.465 42.339 40.800 0.123 0.000 1.350 173 D HN 0.678 nan 8.370 nan 0.000 0.575 174 H N -2.961 116.137 119.070 0.048 0.000 3.068 174 H HA 0.364 4.920 4.556 -0.001 0.000 0.342 174 H C -0.989 174.374 175.328 0.059 0.000 1.284 174 H CA -0.943 55.125 56.048 0.032 0.000 1.181 174 H CB 1.169 30.797 29.762 -0.224 0.000 1.898 174 H HN 0.244 nan 8.280 nan 0.000 0.540 175 K N 0.975 121.412 120.400 0.063 0.000 2.149 175 K HA 0.022 4.342 4.320 -0.001 0.000 0.245 175 K C 0.173 176.638 176.600 -0.225 0.000 1.024 175 K CA -0.430 55.571 56.287 -0.476 0.000 0.899 175 K CB 0.472 32.413 32.500 -0.930 0.000 1.038 175 K HN 0.651 nan 8.250 nan 0.000 0.496 176 N N 1.675 120.132 118.700 -0.404 0.000 2.671 176 N HA -0.025 4.714 4.740 -0.001 0.000 0.274 176 N C -0.024 175.431 175.510 -0.091 0.000 1.188 176 N CA -0.066 52.944 53.050 -0.066 0.000 1.065 176 N CB 0.141 38.438 38.487 -0.316 0.000 1.415 176 N HN 0.400 nan 8.380 nan 0.000 0.511 177 Y N 1.001 121.413 120.300 0.186 0.000 2.516 177 Y HA -0.043 4.506 4.550 -0.001 0.000 0.291 177 Y C 1.775 177.728 175.900 0.089 0.000 1.131 177 Y CA 0.388 58.541 58.100 0.088 0.000 1.281 177 Y CB 0.186 38.676 38.460 0.049 0.000 1.013 177 Y HN 0.554 nan 8.280 nan 0.000 0.554 178 D N -0.863 119.693 120.400 0.261 0.000 2.084 178 D HA -0.260 4.380 4.640 -0.001 0.000 0.194 178 D C 1.782 178.168 176.300 0.144 0.000 0.990 178 D CA 1.603 55.715 54.000 0.188 0.000 0.826 178 D CB -0.425 40.501 40.800 0.209 0.000 0.971 178 D HN 0.382 nan 8.370 nan 0.000 0.453 179 Y N 1.625 121.949 120.300 0.040 0.000 2.145 179 Y HA -0.173 4.377 4.550 -0.001 0.000 0.286 179 Y C 2.332 178.208 175.900 -0.040 0.000 1.145 179 Y CA 1.226 59.313 58.100 -0.022 0.000 1.148 179 Y CB -0.317 38.091 38.460 -0.087 0.000 0.981 179 Y HN -0.128 nan 8.280 nan 0.000 0.507 180 I N -0.796 119.849 120.570 0.125 0.000 2.226 180 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 180 I C 2.057 178.165 176.117 -0.014 0.000 1.100 180 I CA 0.933 62.258 61.300 0.040 0.000 1.374 180 I CB -0.415 37.609 38.000 0.041 0.000 1.057 180 I HN 0.225 nan 8.210 nan 0.000 0.413 181 L N 0.319 121.562 121.223 0.034 0.000 2.083 181 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 181 L C 2.749 179.589 176.870 -0.051 0.000 1.083 181 L CA 2.155 57.000 54.840 0.007 0.000 0.752 181 L CB -0.880 41.200 42.059 0.035 0.000 0.899 181 L HN 0.383 nan 8.230 nan 0.000 0.433 182 S N -3.160 112.482 115.700 -0.097 0.000 2.406 182 S HA -0.111 4.359 4.470 -0.001 0.000 0.224 182 S C 1.931 176.412 174.600 -0.198 0.000 1.030 182 S CA 1.318 59.437 58.200 -0.135 0.000 0.958 182 S CB -0.311 62.799 63.200 -0.150 0.000 0.811 182 S HN 0.349 nan 8.310 nan 0.000 0.489 183 T N 0.418 114.789 114.554 -0.305 0.000 3.067 183 T HA 0.338 4.687 4.350 -0.001 0.000 0.257 183 T C 1.362 175.964 174.700 -0.164 0.000 1.105 183 T CA 0.849 62.762 62.100 -0.313 0.000 1.104 183 T CB -0.674 67.845 68.868 -0.580 0.000 0.925 183 T HN 0.892 nan 8.240 nan 0.000 0.498 184 G N 0.565 109.294 108.800 -0.118 0.000 2.186 184 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.266 184 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.266 184 G C 0.290 175.155 174.900 -0.058 0.000 0.982 184 G CA 0.445 45.503 45.100 -0.070 0.000 0.670 184 G HN 0.596 nan 8.290 nan 0.000 0.533 185 C N 0.663 119.926 119.300 -0.061 0.000 2.397 185 C HA 0.785 5.245 4.460 -0.001 0.000 0.325 185 C C 0.579 175.561 174.990 -0.013 0.000 1.201 185 C CA -0.287 58.707 59.018 -0.040 0.000 1.377 185 C CB 1.119 28.838 27.740 -0.035 0.000 2.038 185 C HN 1.082 nan 8.230 nan 0.000 0.457 186 A N 5.440 128.233 122.820 -0.045 0.000 2.260 186 A HA 0.687 5.007 4.320 -0.001 0.000 0.312 186 A C -2.527 175.010 177.584 -0.077 0.000 1.321 186 A CA -0.925 51.068 52.037 -0.073 0.000 0.928 186 A CB -0.080 18.847 19.000 -0.122 0.000 1.158 186 A HN 0.681 nan 8.150 nan 0.000 0.542 187 P HA 0.309 nan 4.420 nan 0.000 0.268 187 P C -2.580 174.686 177.300 -0.056 0.000 1.204 187 P CA -0.691 62.374 63.100 -0.060 0.000 0.768 187 P CB 0.116 31.769 31.700 -0.079 0.000 0.842 188 P HA 0.285 nan 4.420 nan 0.000 0.288 188 P C 0.308 177.637 177.300 0.049 0.000 1.267 188 P CA -0.102 63.015 63.100 0.028 0.000 0.815 188 P CB 0.724 32.448 31.700 0.040 0.000 0.989 189 G N 2.187 111.044 108.800 0.093 0.000 2.326 189 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.286 189 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.286 189 G C 0.461 175.391 174.900 0.051 0.000 1.096 189 G CA -0.240 44.915 45.100 0.091 0.000 1.003 189 G HN 0.490 nan 8.290 nan 0.000 0.503 190 K N -0.140 120.285 120.400 0.042 0.000 2.413 190 K HA 0.158 4.477 4.320 -0.001 0.000 0.204 190 K C 0.860 177.504 176.600 0.072 0.000 1.041 190 K CA -0.728 55.557 56.287 -0.003 0.000 1.082 190 K CB 0.048 32.487 32.500 -0.103 0.000 0.871 190 K HN 0.417 nan 8.250 nan 0.000 0.535 191 N N 2.190 120.979 118.700 0.149 0.000 2.301 191 N HA -0.096 4.643 4.740 -0.001 0.000 0.267 191 N C 1.195 176.704 175.510 -0.002 0.000 1.304 191 N CA 0.241 53.410 53.050 0.199 0.000 0.851 191 N CB 0.484 39.092 38.487 0.202 0.000 1.070 191 N HN 0.229 nan 8.380 nan 0.000 0.483 192 I N 0.737 121.142 120.570 -0.276 0.000 3.059 192 I HA 0.055 4.225 4.170 -0.001 0.000 0.270 192 I C -0.389 175.435 176.117 -0.489 0.000 1.238 192 I CA 0.357 61.349 61.300 -0.514 0.000 1.478 192 I CB -0.130 37.246 38.000 -1.040 0.000 1.097 192 I HN 0.173 nan 8.210 nan 0.000 0.455 193 Y N 0.396 120.486 120.300 -0.349 0.000 2.352 193 Y HA 0.578 5.128 4.550 -0.001 0.000 0.339 193 Y C -0.864 174.842 175.900 -0.323 0.000 0.992 193 Y CA -1.665 56.106 58.100 -0.547 0.000 1.100 193 Y CB 0.283 38.143 38.460 -1.000 0.000 1.192 193 Y HN 0.034 nan 8.280 nan 0.000 0.458 194 Y N 0.636 121.036 120.300 0.168 0.000 2.947 194 Y HA -0.244 4.305 4.550 -0.001 0.000 0.124 194 Y C 0.502 176.443 175.900 0.069 0.000 1.908 194 Y CA -0.385 57.778 58.100 0.105 0.000 0.975 194 Y CB -1.234 37.267 38.460 0.068 0.000 1.591 194 Y HN 0.679 nan 8.280 nan 0.000 0.340 195 K N 1.927 122.427 120.400 0.165 0.000 2.524 195 K HA 0.279 4.598 4.320 -0.001 0.000 0.279 195 K C 0.570 177.238 176.600 0.115 0.000 0.993 195 K CA 0.596 56.952 56.287 0.115 0.000 1.030 195 K CB 0.468 33.019 32.500 0.084 0.000 0.891 195 K HN 0.542 nan 8.250 nan 0.000 0.488 196 S N 2.554 118.312 115.700 0.096 0.000 2.578 196 S HA 0.219 4.688 4.470 -0.001 0.000 0.283 196 S C -0.021 174.618 174.600 0.064 0.000 1.195 196 S CA -0.691 57.556 58.200 0.077 0.000 1.050 196 S CB 1.508 64.765 63.200 0.094 0.000 1.012 196 S HN 0.692 nan 8.310 nan 0.000 0.511 197 D N 0.937 121.366 120.400 0.047 0.000 2.407 197 D HA 0.183 4.823 4.640 -0.001 0.000 0.208 197 D C -0.257 176.072 176.300 0.048 0.000 1.083 197 D CA 0.056 54.081 54.000 0.042 0.000 0.844 197 D CB 0.263 41.078 40.800 0.026 0.000 0.967 197 D HN 0.293 nan 8.370 nan 0.000 0.506 198 L N 1.512 122.772 121.223 0.062 0.000 2.326 198 L HA 0.230 4.570 4.340 -0.001 0.000 0.278 198 L C 0.307 177.243 176.870 0.110 0.000 1.092 198 L CA 0.069 54.958 54.840 0.081 0.000 0.810 198 L CB 1.363 43.482 42.059 0.100 0.000 1.153 198 L HN -0.253 nan 8.230 nan 0.000 0.439 199 T N 5.252 119.870 114.554 0.108 0.000 2.845 199 T HA 0.581 4.930 4.350 -0.001 0.000 0.288 199 T C -0.218 174.583 174.700 0.168 0.000 0.980 199 T CA -0.619 61.557 62.100 0.126 0.000 1.071 199 T CB 0.744 69.682 68.868 0.117 0.000 0.941 199 T HN 0.607 nan 8.240 nan 0.000 0.487 200 K N 1.331 121.835 120.400 0.173 0.000 2.562 200 K HA 0.582 4.902 4.320 -0.001 0.000 0.267 200 K C -2.013 174.671 176.600 0.140 0.000 0.938 200 K CA -0.945 55.460 56.287 0.196 0.000 0.840 200 K CB 2.088 34.745 32.500 0.262 0.000 1.390 200 K HN 0.428 nan 8.250 nan 0.000 0.428 201 D N 1.443 121.910 120.400 0.113 0.000 2.228 201 D HA 0.568 5.208 4.640 -0.001 0.000 0.247 201 D C -1.026 175.261 176.300 -0.022 0.000 0.995 201 D CA -0.605 53.419 54.000 0.039 0.000 0.903 201 D CB 1.237 42.049 40.800 0.021 0.000 1.205 201 D HN 0.526 nan 8.370 nan 0.000 0.459 202 I N 1.804 122.325 120.570 -0.081 0.000 2.499 202 I HA 0.224 4.394 4.170 -0.001 0.000 0.288 202 I C -0.532 175.492 176.117 -0.156 0.000 1.048 202 I CA -0.616 60.568 61.300 -0.194 0.000 1.062 202 I CB 2.323 40.156 38.000 -0.278 0.000 1.238 202 I HN 0.217 nan 8.210 nan 0.000 0.426 203 T N 4.157 118.612 114.554 -0.166 0.000 2.743 203 T HA 0.323 4.672 4.350 -0.001 0.000 0.292 203 T C -0.048 174.577 174.700 -0.125 0.000 0.972 203 T CA -0.252 61.778 62.100 -0.115 0.000 0.967 203 T CB 0.864 69.679 68.868 -0.088 0.000 0.926 203 T HN 0.461 nan 8.240 nan 0.000 0.459 204 T N 3.333 117.830 114.554 -0.095 0.000 2.799 204 T HA 0.468 4.818 4.350 -0.001 0.000 0.286 204 T C -0.008 174.665 174.700 -0.046 0.000 0.973 204 T CA -0.577 61.479 62.100 -0.073 0.000 1.035 204 T CB 0.936 69.767 68.868 -0.061 0.000 0.932 204 T HN 0.395 nan 8.240 nan 0.000 0.469 205 S N 2.257 117.939 115.700 -0.030 0.000 2.552 205 S HA 0.575 5.044 4.470 -0.001 0.000 0.314 205 S C -0.377 174.218 174.600 -0.009 0.000 1.099 205 S CA -0.710 57.478 58.200 -0.020 0.000 1.070 205 S CB 1.181 64.370 63.200 -0.019 0.000 0.998 205 S HN 0.501 nan 8.310 nan 0.000 0.474 206 V N 4.208 124.114 119.914 -0.014 0.000 2.459 206 V HA 0.526 4.646 4.120 -0.001 0.000 0.295 206 V C -0.636 175.448 176.094 -0.016 0.000 1.029 206 V CA -0.787 61.503 62.300 -0.017 0.000 0.874 206 V CB 1.533 33.344 31.823 -0.020 0.000 0.985 206 V HN 0.705 nan 8.190 nan 0.000 0.438 207 L N 4.623 125.838 121.223 -0.014 0.000 2.305 207 L HA 0.695 5.035 4.340 -0.001 0.000 0.284 207 L C 0.035 176.910 176.870 0.008 0.000 1.013 207 L CA 0.552 55.394 54.840 0.003 0.000 0.819 207 L CB 1.779 43.853 42.059 0.025 0.000 1.227 207 L HN 0.701 nan 8.230 nan 0.000 0.417 208 T N 4.717 119.271 114.554 -0.001 0.000 2.779 208 T HA 0.585 4.934 4.350 -0.001 0.000 0.280 208 T C -0.776 173.916 174.700 -0.015 0.000 0.987 208 T CA -0.327 61.769 62.100 -0.007 0.000 0.966 208 T CB 1.240 70.098 68.868 -0.017 0.000 0.933 208 T HN 0.341 nan 8.240 nan 0.000 0.442 209 V N 5.251 125.145 119.914 -0.032 0.000 2.357 209 V HA 0.361 4.480 4.120 -0.001 0.000 0.284 209 V C 0.353 176.403 176.094 -0.073 0.000 1.018 209 V CA -1.024 61.229 62.300 -0.078 0.000 0.841 209 V CB 0.935 32.643 31.823 -0.192 0.000 0.991 209 V HN 0.963 nan 8.190 nan 0.000 0.437 210 N N 4.435 123.103 118.700 -0.053 0.000 2.727 210 N HA -0.250 4.490 4.740 -0.001 0.000 0.249 210 N C 0.911 176.403 175.510 -0.031 0.000 1.048 210 N CA 1.291 54.316 53.050 -0.042 0.000 0.714 210 N CB -1.266 37.192 38.487 -0.049 0.000 0.959 210 N HN 1.080 nan 8.380 nan 0.000 0.544 211 N N -2.105 116.579 118.700 -0.026 0.000 2.955 211 N HA -0.264 4.476 4.740 -0.001 0.000 0.230 211 N C -0.507 174.994 175.510 -0.014 0.000 0.891 211 N CA 1.352 54.392 53.050 -0.018 0.000 1.002 211 N CB -0.274 38.205 38.487 -0.014 0.000 1.063 211 N HN 0.364 nan 8.380 nan 0.000 0.601 212 K N 1.927 122.317 120.400 -0.017 0.000 2.264 212 K HA 0.441 4.760 4.320 -0.001 0.000 0.277 212 K C -0.462 176.136 176.600 -0.003 0.000 1.067 212 K CA 0.138 56.423 56.287 -0.003 0.000 0.900 212 K CB 0.974 33.478 32.500 0.008 0.000 1.124 212 K HN 0.224 nan 8.250 nan 0.000 0.469 213 A N 4.232 127.037 122.820 -0.025 0.000 2.553 213 A HA -0.064 4.256 4.320 -0.001 0.000 0.258 213 A C 0.459 177.986 177.584 -0.095 0.000 1.069 213 A CA 0.384 52.382 52.037 -0.066 0.000 0.767 213 A CB -0.181 18.756 19.000 -0.106 0.000 0.997 213 A HN 0.928 nan 8.150 nan 0.000 0.512 214 H N 2.020 120.972 119.070 -0.198 0.000 2.557 214 H HA 0.426 4.982 4.556 -0.001 0.000 0.281 214 H C 0.314 175.455 175.328 -0.312 0.000 0.990 214 H CA 1.470 57.390 56.048 -0.213 0.000 1.278 214 H CB 0.229 29.951 29.762 -0.066 0.000 1.451 214 H HN 0.807 nan 8.280 nan 0.000 0.516 215 M N -1.062 118.397 119.600 -0.235 0.000 2.694 215 M HA 0.408 4.888 4.480 -0.001 0.000 0.276 215 M C -2.196 174.036 176.300 -0.114 0.000 1.167 215 M CA -0.803 54.354 55.300 -0.239 0.000 0.849 215 M CB 1.862 34.363 32.600 -0.165 0.000 1.705 215 M HN -0.248 nan 8.290 nan 0.000 0.504 216 V N 1.785 121.670 119.914 -0.047 0.000 2.444 216 V HA 0.588 4.708 4.120 -0.001 0.000 0.294 216 V C -0.489 175.696 176.094 0.151 0.000 1.022 216 V CA -0.341 61.991 62.300 0.053 0.000 0.850 216 V CB 1.886 33.774 31.823 0.108 0.000 0.992 216 V HN 0.946 nan 8.190 nan 0.000 0.426 217 T N 6.494 121.101 114.554 0.088 0.000 2.771 217 T HA 0.626 4.976 4.350 -0.001 0.000 0.281 217 T C -0.710 174.018 174.700 0.047 0.000 0.982 217 T CA -0.337 61.813 62.100 0.084 0.000 0.978 217 T CB 1.070 69.953 68.868 0.024 0.000 0.930 217 T HN 0.190 nan 8.240 nan 0.000 0.447 218 L N 3.819 125.080 121.223 0.063 0.000 2.305 218 L HA 0.419 4.758 4.340 -0.001 0.000 0.284 218 L C -0.030 176.690 176.870 -0.249 0.000 1.013 218 L CA -0.456 54.285 54.840 -0.166 0.000 0.819 218 L CB 1.523 43.406 42.059 -0.293 0.000 1.227 218 L HN 0.582 nan 8.230 nan 0.000 0.417 219 D N 3.610 123.844 120.400 -0.276 0.000 2.373 219 D HA 0.212 4.851 4.640 -0.001 0.000 0.227 219 D C -0.908 175.222 176.300 -0.284 0.000 1.091 219 D CA -0.145 53.739 54.000 -0.194 0.000 0.840 219 D CB 0.845 41.582 40.800 -0.106 0.000 1.060 219 D HN 0.230 nan 8.370 nan 0.000 0.502 220 Y N 0.813 120.857 120.300 -0.428 0.000 2.327 220 Y HA 0.204 4.754 4.550 -0.001 0.000 0.336 220 Y C 1.061 176.854 175.900 -0.177 0.000 1.035 220 Y CA -0.444 57.418 58.100 -0.396 0.000 1.165 220 Y CB 1.297 39.259 38.460 -0.830 0.000 1.181 220 Y HN 0.005 nan 8.280 nan 0.000 0.494 221 T N 4.225 118.846 114.554 0.111 0.000 2.853 221 T HA 0.403 4.752 4.350 -0.001 0.000 0.317 221 T C -0.329 174.523 174.700 0.253 0.000 1.059 221 T CA -0.552 61.651 62.100 0.171 0.000 0.954 221 T CB 0.090 69.032 68.868 0.123 0.000 0.994 221 T HN 0.275 nan 8.240 nan 0.000 0.479 222 V N 4.078 124.162 119.914 0.283 0.000 2.509 222 V HA 0.328 4.448 4.120 -0.001 0.000 0.284 222 V C 0.453 176.663 176.094 0.194 0.000 1.047 222 V CA -0.793 61.663 62.300 0.261 0.000 0.952 222 V CB 1.625 33.610 31.823 0.271 0.000 0.988 222 V HN 0.779 nan 8.190 nan 0.000 0.469 223 Q N 3.813 123.687 119.800 0.123 0.000 2.377 223 Q HA 0.395 4.735 4.340 -0.001 0.000 0.249 223 Q C -0.629 175.260 176.000 -0.185 0.000 1.005 223 Q CA -0.392 55.293 55.803 -0.198 0.000 0.912 223 Q CB 1.530 30.262 28.738 -0.010 0.000 1.223 223 Q HN 0.758 nan 8.270 nan 0.000 0.459 224 V N 5.152 124.914 119.914 -0.254 0.000 2.368 224 V HA 0.289 4.408 4.120 -0.001 0.000 0.266 224 V C -1.977 174.022 176.094 -0.158 0.000 1.045 224 V CA -1.681 60.538 62.300 -0.136 0.000 0.899 224 V CB 0.943 32.719 31.823 -0.078 0.000 1.006 224 V HN 0.761 nan 8.190 nan 0.000 0.470 225 P HA -0.208 nan 4.420 nan 0.000 0.229 225 P C 0.897 178.156 177.300 -0.069 0.000 1.073 225 P CA 2.643 65.702 63.100 -0.069 0.000 1.022 225 P CB -0.028 31.650 31.700 -0.037 0.000 0.752 226 G N -3.143 105.623 108.800 -0.057 0.000 4.885 226 G HA2 0.433 4.392 3.960 -0.001 0.000 0.263 226 G HA3 0.433 4.392 3.960 -0.001 0.000 0.263 226 G C 0.677 175.555 174.900 -0.037 0.000 1.168 226 G CA 0.513 45.588 45.100 -0.042 0.000 0.906 226 G HN 0.406 nan 8.290 nan 0.000 0.575 227 A N -0.223 122.564 122.820 -0.056 0.000 2.195 227 A HA 0.581 4.900 4.320 -0.001 0.000 0.210 227 A C 1.666 179.237 177.584 -0.022 0.000 1.165 227 A CA 0.921 52.937 52.037 -0.036 0.000 0.806 227 A CB 0.016 18.990 19.000 -0.043 0.000 0.847 227 A HN 0.636 nan 8.150 nan 0.000 0.482 228 G N -0.549 108.233 108.800 -0.030 0.000 2.486 228 G HA2 0.332 4.291 3.960 -0.001 0.000 0.272 228 G HA3 0.332 4.291 3.960 -0.001 0.000 0.272 228 G C 0.649 175.554 174.900 0.009 0.000 1.426 228 G CA -0.029 45.071 45.100 0.000 0.000 1.058 228 G HN 0.402 nan 8.290 nan 0.000 0.531 229 R N -0.673 119.839 120.500 0.020 0.000 0.587 229 R HA 0.030 4.370 4.340 -0.001 0.000 0.048 229 R C 0.788 177.096 176.300 0.013 0.000 0.448 229 R CA 0.394 56.505 56.100 0.018 0.000 2.164 229 R CB -0.630 29.684 30.300 0.023 0.000 0.482 229 R HN 0.382 nan 8.270 nan 0.000 0.806 230 D N 0.473 120.882 120.400 0.015 0.000 2.807 230 D HA 0.031 4.670 4.640 -0.001 0.000 0.225 230 D C 0.551 176.858 176.300 0.011 0.000 1.064 230 D CA 1.455 55.463 54.000 0.013 0.000 1.403 230 D CB -0.603 40.206 40.800 0.015 0.000 1.146 230 D HN 0.685 nan 8.370 nan 0.000 0.465 231 G N 0.577 109.380 108.800 0.006 0.000 2.320 231 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.242 231 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.242 231 G C 0.695 175.594 174.900 -0.002 0.000 1.033 231 G CA 0.174 45.275 45.100 0.002 0.000 0.620 231 G HN 0.788 nan 8.290 nan 0.000 0.517 232 A N 2.360 125.184 122.820 0.006 0.000 2.587 232 A HA 0.503 4.823 4.320 -0.001 0.000 0.233 232 A C -0.902 176.664 177.584 -0.030 0.000 1.049 232 A CA 0.710 52.752 52.037 0.008 0.000 0.754 232 A CB 0.098 19.117 19.000 0.032 0.000 0.977 232 A HN 0.462 nan 8.150 nan 0.000 0.509 233 P HA 0.454 nan 4.420 nan 0.000 0.281 233 P C 0.177 177.289 177.300 -0.314 0.000 1.264 233 P CA -0.028 62.956 63.100 -0.194 0.000 0.824 233 P CB 1.384 32.934 31.700 -0.250 0.000 1.092 234 G N -0.207 108.364 108.800 -0.381 0.000 2.552 234 G HA2 0.677 4.636 3.960 -0.001 0.000 0.324 234 G HA3 0.677 4.636 3.960 -0.001 0.000 0.324 234 G C -1.676 172.801 174.900 -0.704 0.000 1.217 234 G CA -0.683 44.213 45.100 -0.341 0.000 0.989 234 G HN 0.326 nan 8.290 nan 0.000 0.490 235 F N -0.180 119.803 119.950 0.055 0.000 2.536 235 F HA 0.634 5.161 4.527 -0.001 0.000 0.322 235 F C 0.390 176.234 175.800 0.074 0.000 1.144 235 F CA -0.613 57.425 58.000 0.065 0.000 0.924 235 F CB 2.664 41.696 39.000 0.054 0.000 1.181 235 F HN 0.464 nan 8.300 nan 0.000 0.438 236 S N 2.669 118.500 115.700 0.219 0.000 2.599 236 S HA 0.835 5.305 4.470 -0.001 0.000 0.287 236 S C -1.214 173.524 174.600 0.230 0.000 1.105 236 S CA -0.787 57.527 58.200 0.191 0.000 0.899 236 S CB 1.559 64.847 63.200 0.147 0.000 1.100 236 S HN 0.608 nan 8.310 nan 0.000 0.482 237 K N 1.500 122.031 120.400 0.218 0.000 2.444 237 K HA 0.797 5.117 4.320 -0.001 0.000 0.252 237 K C -1.287 175.501 176.600 0.312 0.000 0.993 237 K CA -0.829 55.597 56.287 0.231 0.000 0.847 237 K CB 1.454 34.030 32.500 0.126 0.000 1.340 237 K HN 0.526 nan 8.250 nan 0.000 0.446 238 F N -1.687 118.325 119.950 0.103 0.000 2.711 238 F HA 0.660 5.187 4.527 -0.001 0.000 0.313 238 F C -1.415 174.465 175.800 0.134 0.000 1.141 238 F CA -1.158 56.884 58.000 0.069 0.000 0.941 238 F CB 1.714 40.736 39.000 0.036 0.000 1.349 238 F HN 0.547 nan 8.300 nan 0.000 0.464 239 R N 2.166 122.745 120.500 0.131 0.000 2.744 239 R HA 0.857 5.196 4.340 -0.001 0.000 0.279 239 R C -2.590 173.788 176.300 0.130 0.000 0.977 239 R CA -0.812 55.320 56.100 0.053 0.000 0.906 239 R CB 2.206 32.521 30.300 0.026 0.000 1.197 239 R HN 0.895 nan 8.270 nan 0.000 0.463 240 L N 1.341 122.657 121.223 0.154 0.000 2.472 240 L HA 0.499 4.839 4.340 -0.001 0.000 0.260 240 L C -1.232 175.633 176.870 -0.008 0.000 0.963 240 L CA -0.150 54.735 54.840 0.075 0.000 0.829 240 L CB 2.716 44.895 42.059 0.200 0.000 1.348 240 L HN 0.742 nan 8.230 nan 0.000 0.408 241 S N 1.850 117.422 115.700 -0.213 0.000 2.621 241 S HA 0.855 5.324 4.470 -0.001 0.000 0.302 241 S C -1.534 172.824 174.600 -0.404 0.000 1.093 241 S CA -0.321 57.789 58.200 -0.149 0.000 1.017 241 S CB 1.401 64.568 63.200 -0.055 0.000 1.077 241 S HN 0.409 nan 8.310 nan 0.000 0.517 242 Y N -0.302 120.062 120.300 0.107 0.000 2.588 242 Y HA 0.422 4.971 4.550 -0.001 0.000 0.343 242 Y C -1.061 174.796 175.900 -0.071 0.000 1.065 242 Y CA -1.141 57.025 58.100 0.110 0.000 1.038 242 Y CB 1.014 39.588 38.460 0.189 0.000 1.297 242 Y HN 0.659 nan 8.280 nan 0.000 0.467 243 Y N 5.071 125.348 120.300 -0.038 0.000 2.350 243 Y HA 0.378 4.927 4.550 -0.001 0.000 0.340 243 Y C -2.353 173.208 175.900 -0.565 0.000 1.006 243 Y CA -2.840 55.106 58.100 -0.258 0.000 1.166 243 Y CB 1.317 39.636 38.460 -0.236 0.000 1.168 243 Y HN 0.213 nan 8.280 nan 0.000 0.502 244 P HA 0.044 nan 4.420 nan 0.000 0.268 244 P C -1.321 175.664 177.300 -0.526 0.000 1.485 244 P CA 0.371 62.886 63.100 -0.975 0.000 1.102 244 P CB -0.409 30.966 31.700 -0.542 0.000 1.501 245 H N 1.636 120.529 119.070 -0.295 0.000 2.668 245 H HA 0.216 4.771 4.556 -0.001 0.000 0.303 245 H C 0.288 175.573 175.328 -0.071 0.000 1.074 245 H CA -0.055 55.971 56.048 -0.037 0.000 1.406 245 H CB 0.340 30.000 29.762 -0.170 0.000 1.442 245 H HN 0.398 nan 8.280 nan 0.000 0.482 246 C N 4.578 123.954 119.300 0.126 0.000 2.365 246 C HA 0.019 4.479 4.460 -0.001 0.000 0.351 246 C C 1.942 176.978 174.990 0.077 0.000 1.240 246 C CA -0.721 58.361 59.018 0.107 0.000 2.062 246 C CB 0.548 28.351 27.740 0.106 0.000 2.387 246 C HN 0.856 nan 8.230 nan 0.000 0.537 247 L N 3.928 125.176 121.223 0.043 0.000 2.010 247 L HA -0.230 4.110 4.340 -0.001 0.000 0.219 247 L C 2.458 179.394 176.870 0.110 0.000 1.077 247 L CA 2.833 57.682 54.840 0.016 0.000 0.773 247 L CB -1.136 40.692 42.059 -0.386 0.000 0.892 247 L HN 0.850 nan 8.230 nan 0.000 0.436 248 A N -1.768 121.091 122.820 0.065 0.000 1.877 248 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 248 A C 2.537 180.175 177.584 0.089 0.000 1.186 248 A CA 2.329 54.406 52.037 0.066 0.000 0.620 248 A CB -1.140 17.890 19.000 0.050 0.000 0.822 248 A HN 0.628 nan 8.150 nan 0.000 0.443 249 S N -1.573 114.199 115.700 0.120 0.000 2.368 249 S HA -0.156 4.314 4.470 -0.001 0.000 0.224 249 S C 1.864 176.562 174.600 0.164 0.000 1.029 249 S CA 1.558 59.842 58.200 0.140 0.000 0.988 249 S CB -0.564 62.743 63.200 0.178 0.000 0.838 249 S HN 0.511 nan 8.310 nan 0.000 0.462 250 F N 2.355 122.336 119.950 0.051 0.000 2.186 250 F HA 0.025 4.551 4.527 -0.001 0.000 0.299 250 F C 2.478 178.261 175.800 -0.028 0.000 1.090 250 F CA 1.848 59.832 58.000 -0.025 0.000 1.307 250 F CB -0.840 38.053 39.000 -0.178 0.000 1.019 250 F HN 0.203 nan 8.300 nan 0.000 0.489 251 T N -0.215 114.449 114.554 0.183 0.000 2.759 251 T HA -0.211 4.138 4.350 -0.001 0.000 0.269 251 T C 1.934 176.582 174.700 -0.088 0.000 1.042 251 T CA 1.569 63.719 62.100 0.083 0.000 1.140 251 T CB -0.281 68.616 68.868 0.048 0.000 0.864 251 T HN 0.319 nan 8.240 nan 0.000 0.455 252 E N 0.631 120.797 120.200 -0.057 0.000 2.112 252 E HA 0.006 4.355 4.350 -0.001 0.000 0.190 252 E C 2.261 178.808 176.600 -0.088 0.000 0.979 252 E CA 0.481 56.846 56.400 -0.058 0.000 0.814 252 E CB -0.143 29.547 29.700 -0.017 0.000 0.762 252 E HN 0.428 nan 8.360 nan 0.000 0.460 253 L N 0.342 121.474 121.223 -0.151 0.000 1.994 253 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 253 L C 2.661 179.358 176.870 -0.289 0.000 1.071 253 L CA 1.069 55.780 54.840 -0.216 0.000 0.745 253 L CB -0.497 41.387 42.059 -0.292 0.000 0.892 253 L HN 0.072 nan 8.230 nan 0.000 0.431 254 V N -0.563 119.072 119.914 -0.466 0.000 2.913 254 V HA -0.256 3.864 4.120 -0.001 0.000 0.260 254 V C 2.285 178.410 176.094 0.051 0.000 1.098 254 V CA 1.527 63.638 62.300 -0.315 0.000 1.121 254 V CB -0.102 31.463 31.823 -0.430 0.000 0.714 254 V HN 0.517 nan 8.190 nan 0.000 0.487 255 Q N -0.706 119.121 119.800 0.045 0.000 2.204 255 Q HA -0.124 4.215 4.340 -0.001 0.000 0.198 255 Q C 2.186 178.261 176.000 0.125 0.000 0.946 255 Q CA 1.243 57.118 55.803 0.119 0.000 0.859 255 Q CB -0.071 28.685 28.738 0.030 0.000 0.946 255 Q HN 0.750 nan 8.270 nan 0.000 0.474 256 E N 0.721 120.948 120.200 0.043 0.000 2.338 256 E HA -0.123 4.227 4.350 -0.001 0.000 0.197 256 E C 1.477 178.093 176.600 0.027 0.000 1.007 256 E CA 0.760 57.178 56.400 0.030 0.000 0.849 256 E CB 0.090 29.787 29.700 -0.004 0.000 0.774 256 E HN 0.264 nan 8.360 nan 0.000 0.506 257 A N 0.008 122.839 122.820 0.018 0.000 2.119 257 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 257 A C 1.303 178.789 177.584 -0.162 0.000 1.153 257 A CA 0.436 52.420 52.037 -0.089 0.000 0.692 257 A CB -0.390 18.506 19.000 -0.172 0.000 0.799 257 A HN 0.321 nan 8.150 nan 0.000 0.458 258 F N -0.903 119.027 119.950 -0.033 0.000 2.664 258 F HA 0.347 4.873 4.527 -0.001 0.000 0.303 258 F C 1.716 177.514 175.800 -0.003 0.000 1.092 258 F CA 0.525 58.518 58.000 -0.012 0.000 1.305 258 F CB 0.400 39.398 39.000 -0.003 0.000 1.054 258 F HN 0.315 nan 8.300 nan 0.000 0.565 259 G N 0.495 109.370 108.800 0.125 0.000 2.179 259 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.257 259 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.257 259 G C 1.352 176.306 174.900 0.089 0.000 1.010 259 G CA 0.252 45.400 45.100 0.079 0.000 0.736 259 G HN 1.088 nan 8.290 nan 0.000 0.513 260 G N -0.835 108.034 108.800 0.115 0.000 2.320 260 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.242 260 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.242 260 G C 0.662 175.608 174.900 0.076 0.000 1.033 260 G CA 0.924 46.071 45.100 0.078 0.000 0.620 260 G HN 1.112 nan 8.290 nan 0.000 0.517 261 R N 1.487 122.049 120.500 0.104 0.000 3.572 261 R HA 0.421 4.760 4.340 -0.001 0.000 0.186 261 R C 0.543 176.883 176.300 0.066 0.000 1.727 261 R CA 0.712 56.865 56.100 0.088 0.000 1.267 261 R CB -1.189 29.174 30.300 0.106 0.000 1.318 261 R HN 0.856 nan 8.270 nan 0.000 0.718 262 C N -1.866 117.423 119.300 -0.019 0.000 3.306 262 C HA 0.354 4.813 4.460 -0.001 0.000 0.335 262 C C -1.068 173.857 174.990 -0.109 0.000 1.382 262 C CA -1.182 57.739 59.018 -0.162 0.000 1.254 262 C CB 2.059 29.506 27.740 -0.489 0.000 1.555 262 C HN 0.521 nan 8.230 nan 0.000 0.463 263 Q N 0.910 120.625 119.800 -0.141 0.000 2.462 263 Q HA 0.368 4.707 4.340 -0.001 0.000 0.247 263 Q C -0.954 175.015 176.000 -0.052 0.000 1.044 263 Q CA 0.115 55.884 55.803 -0.056 0.000 0.803 263 Q CB 0.754 29.471 28.738 -0.036 0.000 1.190 263 Q HN 0.841 nan 8.270 nan 0.000 0.507 264 H N 0.819 119.840 119.070 -0.082 0.000 2.481 264 H HA 0.512 5.068 4.556 -0.001 0.000 0.339 264 H C -0.828 174.502 175.328 0.004 0.000 1.131 264 H CA -0.024 55.999 56.048 -0.042 0.000 1.301 264 H CB 1.192 30.947 29.762 -0.012 0.000 1.476 264 H HN 0.473 nan 8.280 nan 0.000 0.529 265 S N 4.262 119.996 115.700 0.055 0.000 2.584 265 S HA 0.327 4.796 4.470 -0.001 0.000 0.280 265 S C -1.600 173.018 174.600 0.029 0.000 1.162 265 S CA -0.547 57.728 58.200 0.126 0.000 0.951 265 S CB 0.586 63.829 63.200 0.072 0.000 1.108 265 S HN 0.745 nan 8.310 nan 0.000 0.464 266 V N 4.409 124.374 119.914 0.086 0.000 2.459 266 V HA 0.853 4.973 4.120 -0.001 0.000 0.295 266 V C -1.433 174.693 176.094 0.053 0.000 1.029 266 V CA -0.598 61.666 62.300 -0.059 0.000 0.874 266 V CB 1.129 32.839 31.823 -0.188 0.000 0.985 266 V HN 0.806 nan 8.190 nan 0.000 0.438 267 L N 5.060 126.280 121.223 -0.005 0.000 2.352 267 L HA 0.899 5.239 4.340 -0.001 0.000 0.269 267 L C 0.840 177.681 176.870 -0.048 0.000 1.034 267 L CA 0.195 55.039 54.840 0.006 0.000 0.806 267 L CB 1.656 43.667 42.059 -0.080 0.000 1.244 267 L HN 0.949 nan 8.230 nan 0.000 0.447 268 G N -0.081 108.692 108.800 -0.045 0.000 2.938 268 G HA2 0.488 4.448 3.960 -0.001 0.000 0.308 268 G HA3 0.488 4.448 3.960 -0.001 0.000 0.308 268 G C -0.838 173.939 174.900 -0.205 0.000 1.422 268 G CA -0.274 44.729 45.100 -0.161 0.000 1.071 268 G HN 0.643 nan 8.290 nan 0.000 0.530 269 D N 1.482 121.600 120.400 -0.471 0.000 2.716 269 D HA -0.229 4.411 4.640 -0.001 0.000 0.239 269 D C 0.984 176.845 176.300 -0.733 0.000 1.125 269 D CA 1.501 55.068 54.000 -0.720 0.000 0.681 269 D CB -1.714 38.894 40.800 -0.320 0.000 1.070 269 D HN 0.759 nan 8.370 nan 0.000 0.432 270 F N -3.502 116.144 119.950 -0.506 0.000 2.571 270 F HA -0.358 4.169 4.527 -0.001 0.000 0.515 270 F C 1.275 176.889 175.800 -0.310 0.000 0.532 270 F CA 1.479 59.097 58.000 -0.636 0.000 1.158 270 F CB -1.045 37.644 39.000 -0.518 0.000 1.848 270 F HN 0.233 nan 8.300 nan 0.000 0.266 271 K N 1.498 121.859 120.400 -0.066 0.000 2.156 271 K HA 0.645 4.965 4.320 -0.001 0.000 0.250 271 K C -2.961 173.650 176.600 0.017 0.000 0.955 271 K CA -2.002 54.269 56.287 -0.027 0.000 0.855 271 K CB 1.418 33.855 32.500 -0.106 0.000 1.101 271 K HN -0.300 nan 8.250 nan 0.000 0.434 272 P HA -0.101 nan 4.420 nan 0.000 0.269 272 P C -1.417 175.979 177.300 0.161 0.000 1.211 272 P CA 0.148 63.305 63.100 0.094 0.000 0.781 272 P CB 0.126 31.865 31.700 0.065 0.000 0.877 273 Y N 2.143 122.473 120.300 0.051 0.000 2.409 273 Y HA 0.533 5.082 4.550 -0.001 0.000 0.343 273 Y C -0.246 175.699 175.900 0.075 0.000 0.973 273 Y CA -0.808 57.344 58.100 0.087 0.000 1.064 273 Y CB 1.650 40.197 38.460 0.145 0.000 1.207 273 Y HN 0.284 nan 8.280 nan 0.000 0.452 274 R N 5.594 125.651 120.500 -0.737 0.000 2.533 274 R HA 0.472 4.811 4.340 -0.001 0.000 0.288 274 R C -3.092 172.770 176.300 -0.730 0.000 1.039 274 R CA -2.196 53.605 56.100 -0.500 0.000 0.909 274 R CB 1.530 31.691 30.300 -0.232 0.000 1.195 274 R HN 0.387 nan 8.270 nan 0.000 0.438 275 P HA -0.044 nan 4.420 nan 0.000 0.267 275 P C 0.874 178.096 177.300 -0.130 0.000 1.201 275 P CA 1.102 64.079 63.100 -0.204 0.000 0.775 275 P CB 0.582 32.266 31.700 -0.027 0.000 0.854 276 G N 0.437 109.223 108.800 -0.024 0.000 2.257 276 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.267 276 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.267 276 G C 0.284 175.177 174.900 -0.011 0.000 0.984 276 G CA 0.635 45.735 45.100 -0.000 0.000 0.626 276 G HN 0.862 nan 8.290 nan 0.000 0.540 277 Q N -0.044 119.714 119.800 -0.071 0.000 2.304 277 Q HA 0.533 4.873 4.340 -0.001 0.000 0.301 277 Q C 1.632 177.662 176.000 0.051 0.000 1.063 277 Q CA 0.835 56.617 55.803 -0.035 0.000 0.947 277 Q CB 0.832 29.511 28.738 -0.098 0.000 1.201 277 Q HN 1.037 nan 8.270 nan 0.000 0.389 278 A N 3.662 126.518 122.820 0.060 0.000 2.024 278 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 278 A C 0.527 178.177 177.584 0.110 0.000 1.164 278 A CA 0.940 53.022 52.037 0.074 0.000 0.643 278 A CB -0.555 18.482 19.000 0.061 0.000 0.806 278 A HN 0.832 nan 8.150 nan 0.000 0.451 279 Y N 0.273 120.581 120.300 0.013 0.000 2.393 279 Y HA 0.411 4.961 4.550 -0.001 0.000 0.338 279 Y C -0.313 175.604 175.900 0.029 0.000 1.029 279 Y CA -0.477 57.625 58.100 0.003 0.000 1.239 279 Y CB 0.809 39.266 38.460 -0.006 0.000 1.170 279 Y HN -0.086 nan 8.280 nan 0.000 0.515 280 V N 10.024 129.570 119.914 -0.614 0.000 2.334 280 V HA 0.241 4.361 4.120 -0.001 0.000 0.267 280 V C -1.951 173.537 176.094 -1.010 0.000 1.040 280 V CA -1.707 60.252 62.300 -0.569 0.000 0.866 280 V CB 0.460 32.021 31.823 -0.438 0.000 1.019 280 V HN 0.700 nan 8.190 nan 0.000 0.468 281 P HA 0.203 nan 4.420 nan 0.000 0.278 281 P C 0.502 177.308 177.300 -0.824 0.000 1.238 281 P CA -0.309 62.313 63.100 -0.798 0.000 0.794 281 P CB 1.508 32.787 31.700 -0.701 0.000 0.955 282 C N 1.170 120.074 119.300 -0.661 0.000 2.485 282 C HA 0.088 4.547 4.460 -0.001 0.000 0.278 282 C C 0.691 175.168 174.990 -0.855 0.000 1.356 282 C CA 0.713 59.326 59.018 -0.674 0.000 1.747 282 C CB -1.184 26.273 27.740 -0.472 0.000 2.001 282 C HN 0.501 nan 8.230 nan 0.000 0.501 283 Y N -1.725 118.167 120.300 -0.680 0.000 2.462 283 Y HA 0.524 5.074 4.550 -0.001 0.000 0.346 283 Y C -0.449 174.987 175.900 -0.774 0.000 0.976 283 Y CA -0.891 56.846 58.100 -0.605 0.000 1.044 283 Y CB 0.890 39.061 38.460 -0.481 0.000 1.230 283 Y HN -0.029 nan 8.280 nan 0.000 0.455 284 F N 3.685 123.427 119.950 -0.347 0.000 2.402 284 F HA 0.543 5.070 4.527 -0.001 0.000 0.355 284 F C -0.585 175.013 175.800 -0.337 0.000 1.123 284 F CA -0.657 57.060 58.000 -0.472 0.000 1.021 284 F CB 0.843 39.434 39.000 -0.681 0.000 1.160 284 F HN 0.191 nan 8.300 nan 0.000 0.451 285 I N 3.933 124.447 120.570 -0.094 0.000 2.354 285 I HA 0.233 4.402 4.170 -0.001 0.000 0.292 285 I C -0.245 175.877 176.117 0.010 0.000 0.989 285 I CA -0.360 60.940 61.300 -0.001 0.000 1.188 285 I CB 0.827 38.765 38.000 -0.104 0.000 1.342 285 I HN 0.481 nan 8.210 nan 0.000 0.457 286 H N 5.691 124.784 119.070 0.039 0.000 2.519 286 H HA 0.425 4.981 4.556 -0.001 0.000 0.316 286 H C -0.625 174.670 175.328 -0.055 0.000 1.065 286 H CA -0.678 55.351 56.048 -0.033 0.000 1.264 286 H CB 2.265 32.039 29.762 0.019 0.000 1.413 286 H HN 0.407 nan 8.280 nan 0.000 0.465 287 V N 5.986 125.884 119.914 -0.026 0.000 2.384 287 V HA 0.393 4.512 4.120 -0.001 0.000 0.287 287 V C -0.994 175.003 176.094 -0.161 0.000 1.020 287 V CA -0.550 61.742 62.300 -0.013 0.000 0.850 287 V CB 0.816 32.686 31.823 0.079 0.000 0.987 287 V HN 0.543 nan 8.190 nan 0.000 0.436 288 L N 5.636 126.749 121.223 -0.183 0.000 2.346 288 L HA 0.638 4.978 4.340 -0.001 0.000 0.276 288 L C -0.315 176.388 176.870 -0.277 0.000 1.006 288 L CA -0.702 53.949 54.840 -0.315 0.000 0.817 288 L CB 2.016 43.770 42.059 -0.507 0.000 1.272 288 L HN 0.740 nan 8.230 nan 0.000 0.421 289 K N 2.832 123.071 120.400 -0.267 0.000 2.339 289 K HA 0.237 4.557 4.320 -0.001 0.000 0.264 289 K C -0.386 176.106 176.600 -0.180 0.000 0.986 289 K CA -0.727 55.457 56.287 -0.172 0.000 0.866 289 K CB 1.428 33.871 32.500 -0.095 0.000 1.103 289 K HN 0.396 nan 8.250 nan 0.000 0.441 290 K N 2.737 123.102 120.400 -0.058 0.000 2.382 290 K HA -0.001 4.318 4.320 -0.001 0.000 0.286 290 K C 0.252 176.881 176.600 0.050 0.000 1.062 290 K CA 0.416 56.746 56.287 0.073 0.000 1.000 290 K CB 0.652 33.299 32.500 0.246 0.000 0.954 290 K HN 0.586 nan 8.250 nan 0.000 0.470 291 T N 2.025 116.601 114.554 0.036 0.000 3.021 291 T HA 0.152 4.501 4.350 -0.001 0.000 0.245 291 T C 0.606 175.340 174.700 0.058 0.000 1.028 291 T CA 0.661 62.782 62.100 0.036 0.000 1.139 291 T CB 0.258 69.135 68.868 0.015 0.000 0.884 291 T HN 0.744 nan 8.240 nan 0.000 0.457 292 G N 0.000 108.849 108.800 0.081 0.000 5.446 292 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 292 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 292 G CA 0.000 45.145 45.100 0.075 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925