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_C 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 0.000 176.098 176.094 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 31.826 31.823 0.005 0.000 1.184 2 D N 0.545 120.950 120.400 0.008 0.000 2.602 2 D HA 0.472 5.112 4.640 -0.000 0.000 0.215 2 D C -0.745 175.563 176.300 0.014 0.000 1.148 2 D CA -0.044 53.963 54.000 0.012 0.000 0.764 2 D CB 2.242 43.047 40.800 0.008 0.000 2.364 2 D HN 0.424 nan 8.370 nan 0.000 0.484 3 S N 0.226 115.942 115.700 0.026 0.000 2.718 3 S HA 0.877 5.347 4.470 -0.000 0.000 0.300 3 S C -0.712 173.912 174.600 0.041 0.000 1.117 3 S CA -0.500 57.720 58.200 0.034 0.000 1.002 3 S CB 1.764 65.006 63.200 0.070 0.000 1.092 3 S HN 0.255 nan 8.310 nan 0.000 0.542 4 V N 1.286 121.218 119.914 0.030 0.000 3.158 4 V HA 0.860 4.980 4.120 -0.000 0.000 0.311 4 V C -1.707 174.430 176.094 0.071 0.000 1.181 4 V CA -0.076 62.243 62.300 0.032 0.000 1.054 4 V CB 2.063 33.871 31.823 -0.024 0.000 1.085 4 V HN 1.012 nan 8.190 nan 0.000 0.446 5 Y N 1.345 121.644 120.300 -0.002 0.000 2.621 5 Y HA 0.493 5.043 4.550 -0.000 0.000 0.372 5 Y C 0.095 175.993 175.900 -0.002 0.000 1.485 5 Y CA -0.269 57.830 58.100 -0.002 0.000 1.085 5 Y CB 0.817 39.276 38.460 -0.002 0.000 3.876 5 Y HN 0.663 nan 8.280 nan 0.000 0.260 6 R N -1.341 119.371 120.500 0.353 0.000 3.768 6 R HA 0.720 5.059 4.340 -0.000 0.000 0.220 6 R C -1.054 175.292 176.300 0.076 0.000 1.021 6 R CA 0.232 56.427 56.100 0.158 0.000 0.793 6 R CB 1.413 31.796 30.300 0.138 0.000 1.507 6 R HN 0.748 nan 8.270 nan 0.000 0.397 7 T N -1.162 113.419 114.554 0.045 0.000 2.589 7 T HA 0.480 4.830 4.350 -0.000 0.000 0.261 7 T C -1.180 173.522 174.700 0.003 0.000 0.936 7 T CA -0.962 61.139 62.100 0.003 0.000 1.202 7 T CB 0.179 69.047 68.868 0.002 0.000 1.576 7 T HN 0.462 nan 8.240 nan 0.000 0.464 8 R N 0.746 121.243 120.500 -0.005 0.000 2.331 8 R HA -0.111 4.229 4.340 -0.000 0.000 0.335 8 R C 0.707 177.002 176.300 -0.009 0.000 1.089 8 R CA 0.711 56.809 56.100 -0.004 0.000 0.921 8 R CB -1.738 28.566 30.300 0.006 0.000 2.657 8 R HN 0.738 nan 8.270 nan 0.000 0.496 9 S N 1.120 116.809 115.700 -0.018 0.000 2.486 9 S HA 0.145 4.615 4.470 -0.000 0.000 0.220 9 S C 1.024 175.615 174.600 -0.015 0.000 1.011 9 S CA -0.036 58.150 58.200 -0.023 0.000 0.921 9 S CB 0.332 63.513 63.200 -0.032 0.000 0.785 9 S HN 0.394 nan 8.310 nan 0.000 0.517 10 L N 0.779 121.995 121.223 -0.012 0.000 2.456 10 L HA 0.455 4.795 4.340 -0.000 0.000 0.257 10 L C 1.678 178.544 176.870 -0.006 0.000 1.162 10 L CA -0.232 54.602 54.840 -0.009 0.000 0.808 10 L CB 0.585 42.640 42.059 -0.008 0.000 1.136 10 L HN 0.256 nan 8.230 nan 0.000 0.466 11 G N 0.337 109.134 108.800 -0.006 0.000 2.570 11 G HA2 0.136 4.096 3.960 -0.000 0.000 0.209 11 G HA3 0.136 4.096 3.960 -0.000 0.000 0.209 11 G C 0.427 175.325 174.900 -0.003 0.000 1.168 11 G CA 0.579 45.676 45.100 -0.004 0.000 0.831 11 G HN 0.419 nan 8.290 nan 0.000 0.564 12 V N -1.691 118.221 119.914 -0.003 0.000 3.441 12 V HA 0.739 4.859 4.120 -0.000 0.000 0.300 12 V C 1.501 177.595 176.094 -0.001 0.000 1.062 12 V CA 0.077 62.376 62.300 -0.002 0.000 1.064 12 V CB 1.193 33.016 31.823 -0.001 0.000 1.197 12 V HN 0.296 nan 8.190 nan 0.000 0.451 13 A N -0.212 122.608 122.820 -0.000 0.000 2.267 13 A HA 0.697 5.017 4.320 -0.000 0.000 0.213 13 A C 1.431 179.014 177.584 -0.000 0.000 1.192 13 A CA 0.918 52.954 52.037 -0.001 0.000 0.851 13 A CB -0.934 18.065 19.000 -0.001 0.000 0.881 13 A HN 2.699 nan 8.150 nan 0.000 0.494 14 A N -0.521 122.300 122.820 0.002 0.000 6.219 14 A HA -0.211 4.109 4.320 -0.000 0.000 0.263 14 A C 0.971 178.556 177.584 0.002 0.000 2.100 14 A CA 1.105 53.145 52.037 0.004 0.000 0.709 14 A CB -1.112 17.889 19.000 0.003 0.000 1.081 14 A HN 0.404 nan 8.150 nan 0.000 0.372 15 E N -0.149 120.051 120.200 0.000 0.000 2.068 15 E HA 0.409 4.759 4.350 -0.000 0.000 0.201 15 E C 1.058 177.653 176.600 -0.008 0.000 0.947 15 E CA 0.974 57.371 56.400 -0.004 0.000 0.909 15 E CB -0.204 29.493 29.700 -0.005 0.000 1.015 15 E HN 2.391 nan 8.360 nan 0.000 0.484 16 G N 1.597 110.391 108.800 -0.011 0.000 2.594 16 G HA2 0.052 4.012 3.960 -0.000 0.000 0.422 16 G HA3 0.052 4.012 3.960 -0.000 0.000 0.422 16 G C -0.234 174.654 174.900 -0.020 0.000 1.190 16 G CA -0.481 44.610 45.100 -0.014 0.000 1.234 16 G HN 0.169 nan 8.290 nan 0.000 0.584 17 I N 0.627 121.182 120.570 -0.025 0.000 7.627 17 I HA -0.127 4.043 4.170 -0.000 0.000 0.126 17 I C -1.954 174.141 176.117 -0.037 0.000 1.803 17 I CA 0.651 61.929 61.300 -0.035 0.000 2.130 17 I CB -1.608 36.369 38.000 -0.037 0.000 3.611 17 I HN 0.493 nan 8.210 nan 0.000 0.197 18 P HA 0.340 nan 4.420 nan 0.000 0.247 18 P C -0.351 176.923 177.300 -0.042 0.000 1.683 18 P CA -0.135 62.946 63.100 -0.033 0.000 1.143 18 P CB 0.988 32.675 31.700 -0.022 0.000 1.577 19 D N 2.280 122.652 120.400 -0.046 0.000 2.359 19 D HA 0.005 4.645 4.640 -0.000 0.000 0.250 19 D C 1.230 177.514 176.300 -0.026 0.000 1.264 19 D CA 0.134 54.109 54.000 -0.041 0.000 0.911 19 D CB 0.747 41.519 40.800 -0.047 0.000 1.056 19 D HN 0.218 nan 8.370 nan 0.000 0.499 20 Q N 2.522 122.300 119.800 -0.037 0.000 2.368 20 Q HA -0.198 4.142 4.340 -0.000 0.000 0.210 20 Q C 0.393 176.218 176.000 -0.292 0.000 0.982 20 Q CA 1.091 56.797 55.803 -0.162 0.000 0.884 20 Q CB 0.029 28.623 28.738 -0.240 0.000 0.933 20 Q HN 0.699 nan 8.270 nan 0.000 0.460 21 Y N -1.434 118.767 120.300 -0.166 0.000 2.485 21 Y HA 0.295 4.845 4.550 -0.000 0.000 0.260 21 Y C 1.800 177.626 175.900 -0.123 0.000 1.173 21 Y CA -0.005 57.991 58.100 -0.173 0.000 1.252 21 Y CB -0.027 38.276 38.460 -0.260 0.000 1.123 21 Y HN 0.058 nan 8.280 nan 0.000 0.524 22 A N 0.729 123.560 122.820 0.019 0.000 1.940 22 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 22 A C 2.173 179.755 177.584 -0.004 0.000 1.176 22 A CA 2.034 54.069 52.037 -0.003 0.000 0.631 22 A CB -0.589 18.400 19.000 -0.019 0.000 0.814 22 A HN 0.554 nan 8.150 nan 0.000 0.446 23 D N -1.212 119.181 120.400 -0.013 0.000 2.218 23 D HA 0.004 4.644 4.640 -0.000 0.000 0.204 23 D C 1.445 177.750 176.300 0.008 0.000 0.976 23 D CA 1.917 55.914 54.000 -0.004 0.000 0.853 23 D CB -0.677 40.120 40.800 -0.005 0.000 0.939 23 D HN 0.929 nan 8.370 nan 0.000 0.481 24 G N 0.683 109.488 108.800 0.008 0.000 2.225 24 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 24 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 24 G C 1.078 175.986 174.900 0.012 0.000 0.988 24 G CA 0.481 45.599 45.100 0.030 0.000 0.625 24 G HN 0.379 nan 8.290 nan 0.000 0.527 25 E N 0.596 120.787 120.200 -0.014 0.000 2.106 25 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 25 E C 2.877 179.356 176.600 -0.201 0.000 0.984 25 E CA 1.578 57.961 56.400 -0.029 0.000 0.806 25 E CB -0.468 29.262 29.700 0.050 0.000 0.750 25 E HN 0.839 nan 8.360 nan 0.000 0.458 26 A N 1.130 123.723 122.820 -0.378 0.000 1.933 26 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 26 A C 2.389 179.830 177.584 -0.239 0.000 1.175 26 A CA 1.976 53.558 52.037 -0.758 0.000 0.628 26 A CB -0.515 18.092 19.000 -0.655 0.000 0.814 26 A HN 0.285 nan 8.150 nan 0.000 0.444 27 A N -0.230 122.523 122.820 -0.111 0.000 1.858 27 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 27 A C 2.223 179.673 177.584 -0.224 0.000 1.190 27 A CA 1.728 53.699 52.037 -0.111 0.000 0.617 27 A CB -0.578 18.451 19.000 0.047 0.000 0.827 27 A HN 0.539 nan 8.150 nan 0.000 0.443 28 R N -0.152 120.294 120.500 -0.091 0.000 2.133 28 R HA -0.164 4.176 4.340 -0.000 0.000 0.247 28 R C 1.343 177.600 176.300 -0.071 0.000 1.151 28 R CA 2.198 58.269 56.100 -0.049 0.000 0.971 28 R CB -0.280 30.050 30.300 0.049 0.000 0.866 28 R HN 0.570 nan 8.270 nan 0.000 0.447 29 V N -3.999 115.891 119.914 -0.040 0.000 3.276 29 V HA 0.098 4.218 4.120 -0.000 0.000 0.319 29 V C 1.591 177.743 176.094 0.098 0.000 1.427 29 V CA -0.599 61.721 62.300 0.033 0.000 1.102 29 V CB -0.517 31.362 31.823 0.094 0.000 1.020 29 V HN 0.348 nan 8.190 nan 0.000 0.456 30 W N 2.465 123.681 121.300 -0.140 0.000 2.321 30 W HA -0.245 4.415 4.660 -0.000 0.000 0.306 30 W C 2.508 179.087 176.519 0.101 0.000 1.217 30 W CA 2.735 60.083 57.345 0.005 0.000 1.257 30 W CB 0.040 29.472 29.460 -0.045 0.000 1.145 30 W HN 0.558 nan 8.180 nan 0.000 0.509 31 Q N -0.377 119.494 119.800 0.119 0.000 2.112 31 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 31 Q C 2.001 178.022 176.000 0.036 0.000 0.987 31 Q CA 1.290 57.130 55.803 0.062 0.000 0.858 31 Q CB -1.360 27.408 28.738 0.051 0.000 0.905 31 Q HN 0.274 nan 8.270 nan 0.000 0.420 32 L N -0.106 121.153 121.223 0.060 0.000 2.141 32 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 32 L C 2.339 179.276 176.870 0.112 0.000 1.094 32 L CA 1.436 56.325 54.840 0.083 0.000 0.763 32 L CB -1.352 40.772 42.059 0.107 0.000 0.908 32 L HN 0.280 nan 8.230 nan 0.000 0.437 33 Y N -0.489 119.750 120.300 -0.101 0.000 2.184 33 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 33 Y C 2.539 178.374 175.900 -0.109 0.000 1.129 33 Y CA 1.218 59.212 58.100 -0.178 0.000 1.144 33 Y CB 0.154 38.300 38.460 -0.523 0.000 0.995 33 Y HN 0.050 nan 8.280 nan 0.000 0.513 34 I N -0.122 120.293 120.570 -0.257 0.000 2.252 34 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 34 I C 1.738 177.799 176.117 -0.092 0.000 1.102 34 I CA 1.318 62.505 61.300 -0.187 0.000 1.385 34 I CB -0.802 37.126 38.000 -0.120 0.000 1.064 34 I HN 0.592 nan 8.210 nan 0.000 0.414 35 G N 0.613 109.391 108.800 -0.037 0.000 2.603 35 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.245 35 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.245 35 G C -0.296 174.603 174.900 -0.001 0.000 1.195 35 G CA 0.055 45.151 45.100 -0.005 0.000 0.953 35 G HN 0.285 nan 8.290 nan 0.000 0.566 36 D N 1.335 121.732 120.400 -0.005 0.000 2.374 36 D HA 0.468 5.108 4.640 -0.000 0.000 0.240 36 D C 1.924 178.217 176.300 -0.011 0.000 1.229 36 D CA 1.047 55.045 54.000 -0.004 0.000 0.895 36 D CB 0.803 41.598 40.800 -0.008 0.000 1.046 36 D HN 0.665 nan 8.370 nan 0.000 0.498 37 T N 3.192 117.748 114.554 0.004 0.000 2.737 37 T HA -0.243 4.107 4.350 -0.000 0.000 0.269 37 T C 1.768 176.457 174.700 -0.018 0.000 1.040 37 T CA 1.441 63.545 62.100 0.008 0.000 1.142 37 T CB 0.115 69.008 68.868 0.041 0.000 0.861 37 T HN 0.326 nan 8.240 nan 0.000 0.456 38 R N 0.650 121.138 120.500 -0.021 0.000 2.066 38 R HA 0.055 4.395 4.340 -0.000 0.000 0.232 38 R C 3.064 179.322 176.300 -0.070 0.000 1.131 38 R CA 1.543 57.617 56.100 -0.043 0.000 0.955 38 R CB -0.845 29.438 30.300 -0.029 0.000 0.851 38 R HN 0.463 nan 8.270 nan 0.000 0.432 39 S N 0.483 116.151 115.700 -0.053 0.000 2.383 39 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 39 S C 2.036 176.586 174.600 -0.083 0.000 1.030 39 S CA 1.430 59.593 58.200 -0.061 0.000 1.002 39 S CB -0.115 63.061 63.200 -0.039 0.000 0.829 39 S HN 0.318 nan 8.310 nan 0.000 0.467 40 R N -0.159 120.300 120.500 -0.070 0.000 2.075 40 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 40 R C 2.375 178.578 176.300 -0.161 0.000 1.140 40 R CA 2.033 58.097 56.100 -0.059 0.000 0.928 40 R CB -1.334 28.957 30.300 -0.016 0.000 0.834 40 R HN 0.407 nan 8.270 nan 0.000 0.429 41 T N 0.512 114.945 114.554 -0.201 0.000 2.869 41 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 41 T C 1.636 176.008 174.700 -0.547 0.000 1.082 41 T CA 1.178 63.013 62.100 -0.442 0.000 1.123 41 T CB -0.303 68.434 68.868 -0.217 0.000 0.856 41 T HN 0.530 nan 8.240 nan 0.000 0.499 42 A N 1.475 124.103 122.820 -0.320 0.000 1.873 42 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 42 A C 1.164 178.553 177.584 -0.326 0.000 1.193 42 A CA 1.236 53.121 52.037 -0.254 0.000 0.629 42 A CB -0.381 18.526 19.000 -0.155 0.000 0.826 42 A HN 0.661 nan 8.150 nan 0.000 0.447 43 E N -1.281 118.710 120.200 -0.349 0.000 2.408 43 E HA 0.212 4.562 4.350 -0.000 0.000 0.259 43 E C 0.452 176.675 176.600 -0.629 0.000 1.110 43 E CA 0.064 56.283 56.400 -0.301 0.000 0.929 43 E CB -0.035 29.590 29.700 -0.125 0.000 0.971 43 E HN 0.883 nan 8.360 nan 0.000 0.438 44 Y N -0.673 119.384 120.300 -0.404 0.000 4.841 44 Y HA -0.402 4.148 4.550 -0.000 0.000 0.223 44 Y C 1.246 176.961 175.900 -0.308 0.000 1.002 44 Y CA 1.841 59.539 58.100 -0.671 0.000 1.941 44 Y CB -1.801 35.472 38.460 -1.977 0.000 1.588 44 Y HN 0.650 nan 8.280 nan 0.000 0.555 45 K N 1.303 121.415 120.400 -0.480 0.000 2.031 45 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 45 K C 2.422 178.971 176.600 -0.084 0.000 1.049 45 K CA 1.427 57.539 56.287 -0.292 0.000 0.939 45 K CB -0.478 31.842 32.500 -0.300 0.000 0.717 45 K HN 0.505 nan 8.250 nan 0.000 0.438 46 A N 0.871 123.655 122.820 -0.061 0.000 1.883 46 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 46 A C 2.022 179.644 177.584 0.063 0.000 1.186 46 A CA 1.632 53.671 52.037 0.003 0.000 0.624 46 A CB -1.268 17.737 19.000 0.008 0.000 0.822 46 A HN 0.760 nan 8.150 nan 0.000 0.444 47 W N 0.220 121.485 121.300 -0.058 0.000 2.354 47 W HA -0.154 4.506 4.660 -0.000 0.000 0.315 47 W C 1.777 178.316 176.519 0.034 0.000 1.206 47 W CA 1.851 59.200 57.345 0.008 0.000 1.290 47 W CB -0.435 29.054 29.460 0.047 0.000 1.152 47 W HN 0.284 nan 8.180 nan 0.000 0.489 48 L N 0.550 121.877 121.223 0.173 0.000 1.989 48 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 48 L C 2.304 179.054 176.870 -0.199 0.000 1.071 48 L CA 1.899 56.702 54.840 -0.061 0.000 0.749 48 L CB -1.495 40.686 42.059 0.204 0.000 0.890 48 L HN 0.042 nan 8.230 nan 0.000 0.431 49 L N -0.180 120.998 121.223 -0.076 0.000 2.017 49 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 49 L C 2.594 179.447 176.870 -0.027 0.000 1.073 49 L CA 1.983 56.824 54.840 0.001 0.000 0.745 49 L CB -2.160 39.933 42.059 0.057 0.000 0.894 49 L HN 0.415 nan 8.230 nan 0.000 0.432 50 G N -0.672 108.071 108.800 -0.096 0.000 2.446 50 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 50 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 50 G C 1.671 176.471 174.900 -0.166 0.000 1.168 50 G CA 0.983 46.017 45.100 -0.109 0.000 0.771 50 G HN 0.365 nan 8.290 nan 0.000 0.551 51 L N 0.588 121.591 121.223 -0.368 0.000 2.017 51 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 51 L C 2.699 179.496 176.870 -0.122 0.000 1.073 51 L CA 1.398 56.023 54.840 -0.358 0.000 0.745 51 L CB -0.575 40.973 42.059 -0.853 0.000 0.894 51 L HN 0.221 nan 8.230 nan 0.000 0.432 52 L N -0.757 120.375 121.223 -0.151 0.000 2.012 52 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 52 L C 2.817 179.739 176.870 0.085 0.000 1.073 52 L CA 1.666 56.485 54.840 -0.036 0.000 0.748 52 L CB -0.554 41.456 42.059 -0.083 0.000 0.891 52 L HN 0.267 nan 8.230 nan 0.000 0.431 53 R N -0.587 119.970 120.500 0.096 0.000 2.066 53 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 53 R C 2.330 178.632 176.300 0.004 0.000 1.131 53 R CA 1.099 57.234 56.100 0.058 0.000 0.955 53 R CB -0.406 29.919 30.300 0.040 0.000 0.851 53 R HN 0.349 nan 8.270 nan 0.000 0.432 54 Q N 0.339 120.129 119.800 -0.017 0.000 2.248 54 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 54 Q C 0.418 176.290 176.000 -0.215 0.000 0.984 54 Q CA 1.625 57.366 55.803 -0.103 0.000 0.875 54 Q CB 0.075 28.743 28.738 -0.117 0.000 0.910 54 Q HN 0.546 nan 8.270 nan 0.000 0.433 55 H N -1.854 117.176 119.070 -0.067 0.000 2.487 55 H HA 0.278 4.834 4.556 -0.000 0.000 0.290 55 H C 0.393 175.677 175.328 -0.073 0.000 1.081 55 H CA 0.444 56.456 56.048 -0.060 0.000 1.116 55 H CB 0.570 30.293 29.762 -0.066 0.000 1.560 55 H HN 0.343 nan 8.280 nan 0.000 0.548 56 G N 1.079 109.868 108.800 -0.018 0.000 2.386 56 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.295 56 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.295 56 G C -0.160 174.508 174.900 -0.386 0.000 0.979 56 G CA 0.344 45.376 45.100 -0.114 0.000 1.193 56 G HN 0.466 nan 8.290 nan 0.000 0.508 57 C N 0.933 120.043 119.300 -0.318 0.000 2.319 57 C HA 0.699 5.159 4.460 -0.000 0.000 0.335 57 C C 1.211 176.016 174.990 -0.308 0.000 1.274 57 C CA -0.691 58.166 59.018 -0.268 0.000 1.806 57 C CB 0.659 28.395 27.740 -0.005 0.000 2.329 57 C HN 0.669 nan 8.230 nan 0.000 0.524 58 H N 0.244 119.453 119.070 0.232 0.000 2.735 58 H HA 0.200 4.756 4.556 -0.000 0.000 0.250 58 H C 0.508 176.002 175.328 0.277 0.000 0.948 58 H CA -0.048 56.133 56.048 0.221 0.000 1.137 58 H CB 0.250 30.057 29.762 0.074 0.000 1.440 58 H HN 0.484 nan 8.280 nan 0.000 0.444 59 R N 2.162 122.856 120.500 0.324 0.000 2.196 59 R HA 0.430 4.770 4.340 -0.000 0.000 0.340 59 R C -1.025 175.483 176.300 0.346 0.000 1.043 59 R CA -0.268 56.032 56.100 0.334 0.000 0.883 59 R CB 1.222 31.693 30.300 0.286 0.000 1.078 59 R HN -0.107 nan 8.270 nan 0.000 0.462 60 V N 5.600 125.672 119.914 0.263 0.000 2.495 60 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 60 V C -0.677 175.367 176.094 -0.083 0.000 1.031 60 V CA -0.939 61.405 62.300 0.072 0.000 0.871 60 V CB 1.826 33.607 31.823 -0.070 0.000 0.988 60 V HN 0.506 nan 8.190 nan 0.000 0.432 61 L N 4.024 125.030 121.223 -0.362 0.000 2.313 61 L HA 0.692 5.032 4.340 -0.000 0.000 0.283 61 L C -0.634 176.078 176.870 -0.263 0.000 1.013 61 L CA 0.115 54.586 54.840 -0.615 0.000 0.816 61 L CB 1.546 42.730 42.059 -1.458 0.000 1.236 61 L HN 0.664 nan 8.230 nan 0.000 0.419 62 D N 3.448 123.775 120.400 -0.122 0.000 2.427 62 D HA 0.213 4.853 4.640 -0.000 0.000 0.226 62 D C 0.822 177.147 176.300 0.041 0.000 1.076 62 D CA -0.277 53.714 54.000 -0.014 0.000 0.849 62 D CB 1.445 42.275 40.800 0.050 0.000 1.052 62 D HN 0.418 nan 8.370 nan 0.000 0.515 63 V N 1.904 121.867 119.914 0.082 0.000 3.461 63 V HA 0.350 4.470 4.120 -0.000 0.000 0.267 63 V C 1.124 177.471 176.094 0.420 0.000 1.186 63 V CA 0.800 63.249 62.300 0.248 0.000 1.154 63 V CB -0.319 31.669 31.823 0.276 0.000 0.802 63 V HN 0.500 nan 8.190 nan 0.000 0.474 64 A N -1.175 121.810 122.820 0.277 0.000 2.749 64 A HA 0.337 4.657 4.320 -0.000 0.000 0.299 64 A C 1.511 179.170 177.584 0.125 0.000 1.105 64 A CA 0.405 52.607 52.037 0.275 0.000 0.987 64 A CB -0.602 18.582 19.000 0.306 0.000 1.180 64 A HN 0.478 nan 8.150 nan 0.000 0.528 65 C N -0.465 118.897 119.300 0.103 0.000 2.347 65 C HA -0.030 4.430 4.460 -0.000 0.000 0.270 65 C C 2.424 177.456 174.990 0.071 0.000 1.145 65 C CA 2.407 61.488 59.018 0.104 0.000 1.802 65 C CB -1.207 26.592 27.740 0.098 0.000 2.084 65 C HN 1.934 nan 8.230 nan 0.000 0.446 66 G N -0.827 107.949 108.800 -0.041 0.000 2.561 66 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.289 66 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.289 66 G C 0.893 175.774 174.900 -0.032 0.000 1.169 66 G CA 1.739 46.755 45.100 -0.141 0.000 0.980 66 G HN 1.396 nan 8.290 nan 0.000 0.550 67 T N -1.127 113.465 114.554 0.062 0.000 3.129 67 T HA 0.462 4.812 4.350 -0.000 0.000 0.251 67 T C 2.235 177.097 174.700 0.270 0.000 1.117 67 T CA 1.511 63.720 62.100 0.181 0.000 1.034 67 T CB 0.377 69.382 68.868 0.227 0.000 0.968 67 T HN 2.735 nan 8.240 nan 0.000 0.526 68 G N 0.603 109.567 108.800 0.273 0.000 2.179 68 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 68 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 68 G C 0.903 175.957 174.900 0.256 0.000 0.990 68 G CA 0.033 45.364 45.100 0.385 0.000 0.646 68 G HN 0.457 nan 8.290 nan 0.000 0.517 69 V N 1.354 121.397 119.914 0.215 0.000 2.230 69 V HA -0.345 3.775 4.120 -0.000 0.000 0.256 69 V C 2.392 178.548 176.094 0.104 0.000 1.064 69 V CA 2.887 65.282 62.300 0.159 0.000 1.050 69 V CB -0.503 31.418 31.823 0.164 0.000 0.666 69 V HN 0.504 nan 8.190 nan 0.000 0.457 70 D N -0.995 119.464 120.400 0.099 0.000 2.289 70 D HA -0.022 4.618 4.640 -0.000 0.000 0.207 70 D C 2.358 178.647 176.300 -0.019 0.000 0.966 70 D CA 1.156 55.194 54.000 0.064 0.000 0.868 70 D CB 0.150 41.004 40.800 0.090 0.000 0.943 70 D HN 0.430 nan 8.370 nan 0.000 0.514 71 S N 0.591 116.288 115.700 -0.006 0.000 2.371 71 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 71 S C 2.152 176.477 174.600 -0.458 0.000 1.029 71 S CA 0.285 58.409 58.200 -0.126 0.000 0.978 71 S CB 0.073 63.373 63.200 0.166 0.000 0.833 71 S HN 0.194 nan 8.310 nan 0.000 0.466 72 I N 1.504 121.846 120.570 -0.379 0.000 2.127 72 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 72 I C 2.566 178.540 176.117 -0.238 0.000 1.075 72 I CA 1.440 62.499 61.300 -0.401 0.000 1.334 72 I CB -0.316 37.685 38.000 0.002 0.000 1.040 72 I HN 0.367 nan 8.210 nan 0.000 0.405 73 M N 0.622 120.156 119.600 -0.109 0.000 2.082 73 M HA -0.265 4.215 4.480 -0.000 0.000 0.258 73 M C 2.350 178.601 176.300 -0.082 0.000 1.069 73 M CA 2.029 57.292 55.300 -0.063 0.000 1.102 73 M CB -0.178 32.397 32.600 -0.041 0.000 1.336 73 M HN 0.227 nan 8.290 nan 0.000 0.404 74 L N -0.421 120.719 121.223 -0.139 0.000 2.131 74 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 74 L C 2.386 179.233 176.870 -0.038 0.000 1.092 74 L CA 0.879 55.657 54.840 -0.102 0.000 0.759 74 L CB -0.704 41.201 42.059 -0.257 0.000 0.903 74 L HN 0.233 nan 8.230 nan 0.000 0.435 75 V N 0.026 119.744 119.914 -0.327 0.000 2.270 75 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 75 V C 2.349 178.259 176.094 -0.305 0.000 1.043 75 V CA 1.797 63.804 62.300 -0.489 0.000 1.014 75 V CB -0.408 30.720 31.823 -1.158 0.000 0.645 75 V HN 0.474 nan 8.190 nan 0.000 0.447 76 E N -0.274 119.798 120.200 -0.212 0.000 2.160 76 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 76 E C 1.718 178.322 176.600 0.006 0.000 0.991 76 E CA 0.942 57.335 56.400 -0.012 0.000 0.810 76 E CB -0.118 29.629 29.700 0.078 0.000 0.742 76 E HN 0.501 nan 8.360 nan 0.000 0.466 77 E N -0.171 120.054 120.200 0.043 0.000 2.416 77 E HA 0.018 4.368 4.350 -0.000 0.000 0.189 77 E C 0.863 177.444 176.600 -0.032 0.000 1.091 77 E CA 0.419 56.866 56.400 0.078 0.000 0.889 77 E CB 0.252 30.096 29.700 0.240 0.000 1.015 77 E HN 0.414 nan 8.360 nan 0.000 0.479 78 G N 0.873 109.640 108.800 -0.056 0.000 2.143 78 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 78 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 78 G C 0.081 174.860 174.900 -0.201 0.000 0.991 78 G CA 0.094 45.109 45.100 -0.141 0.000 0.689 78 G HN 0.228 nan 8.290 nan 0.000 0.522 79 F N 0.377 120.291 119.950 -0.060 0.000 2.370 79 F HA 0.645 5.172 4.527 -0.000 0.000 0.319 79 F C 1.184 176.968 175.800 -0.026 0.000 1.129 79 F CA 0.012 57.999 58.000 -0.022 0.000 1.109 79 F CB 1.711 40.688 39.000 -0.039 0.000 1.262 79 F HN 0.012 nan 8.300 nan 0.000 0.534 80 S N 2.196 118.046 115.700 0.250 0.000 2.543 80 S HA 0.457 4.927 4.470 -0.000 0.000 0.299 80 S C -0.934 173.790 174.600 0.206 0.000 1.125 80 S CA -0.639 57.668 58.200 0.179 0.000 1.098 80 S CB -0.288 63.017 63.200 0.174 0.000 1.063 80 S HN 0.523 nan 8.310 nan 0.000 0.493 81 V N 4.093 124.093 119.914 0.143 0.000 2.630 81 V HA 0.948 5.068 4.120 -0.000 0.000 0.305 81 V C -0.193 176.066 176.094 0.276 0.000 1.046 81 V CA -0.211 62.173 62.300 0.141 0.000 0.934 81 V CB 1.741 33.557 31.823 -0.012 0.000 1.003 81 V HN 0.763 nan 8.190 nan 0.000 0.451 82 T N 2.747 117.438 114.554 0.229 0.000 2.848 82 T HA 0.715 5.065 4.350 -0.000 0.000 0.285 82 T C -0.484 174.309 174.700 0.155 0.000 0.995 82 T CA -0.293 61.948 62.100 0.236 0.000 0.970 82 T CB 1.360 70.363 68.868 0.224 0.000 0.976 82 T HN 1.094 nan 8.240 nan 0.000 0.441 83 S N 2.735 118.554 115.700 0.199 0.000 2.482 83 S HA 0.810 5.280 4.470 -0.000 0.000 0.303 83 S C 0.016 174.645 174.600 0.048 0.000 1.091 83 S CA -0.774 57.517 58.200 0.152 0.000 1.057 83 S CB 1.437 64.829 63.200 0.320 0.000 1.031 83 S HN 1.278 nan 8.310 nan 0.000 0.485 84 V N -0.975 118.963 119.914 0.041 0.000 3.074 84 V HA 0.897 5.017 4.120 -0.000 0.000 0.314 84 V C -1.113 174.985 176.094 0.007 0.000 1.117 84 V CA -0.670 61.637 62.300 0.012 0.000 1.014 84 V CB 2.108 33.948 31.823 0.029 0.000 1.057 84 V HN 0.934 nan 8.190 nan 0.000 0.438 85 D N 0.482 120.846 120.400 -0.060 0.000 2.720 85 D HA 0.501 5.141 4.640 -0.000 0.000 0.239 85 D C 0.259 176.439 176.300 -0.199 0.000 1.218 85 D CA 0.173 54.093 54.000 -0.134 0.000 0.748 85 D CB 2.461 43.179 40.800 -0.137 0.000 1.387 85 D HN 0.877 nan 8.370 nan 0.000 0.438 86 A N 1.554 124.192 122.820 -0.304 0.000 2.021 86 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 86 A C 1.056 178.506 177.584 -0.222 0.000 1.163 86 A CA 0.782 52.653 52.037 -0.276 0.000 0.676 86 A CB 0.072 18.854 19.000 -0.362 0.000 0.818 86 A HN 0.283 nan 8.150 nan 0.000 0.453 87 S N 1.162 116.708 115.700 -0.257 0.000 2.411 87 S HA 0.247 4.717 4.470 -0.000 0.000 0.294 87 S C 0.700 175.203 174.600 -0.161 0.000 1.115 87 S CA -0.066 58.010 58.200 -0.206 0.000 1.071 87 S CB 0.408 63.435 63.200 -0.287 0.000 0.967 87 S HN 0.472 nan 8.310 nan 0.000 0.488 88 D N 4.914 125.244 120.400 -0.117 0.000 2.348 88 D HA -0.057 4.583 4.640 -0.000 0.000 0.216 88 D C 1.203 177.452 176.300 -0.086 0.000 0.970 88 D CA 0.671 54.609 54.000 -0.103 0.000 0.889 88 D CB 0.085 40.829 40.800 -0.093 0.000 0.912 88 D HN 0.463 nan 8.370 nan 0.000 0.524 89 K N -0.364 120.000 120.400 -0.060 0.000 2.228 89 K HA 0.085 4.405 4.320 -0.000 0.000 0.202 89 K C 2.002 178.657 176.600 0.092 0.000 1.051 89 K CA 0.445 56.735 56.287 0.005 0.000 0.960 89 K CB 0.078 32.597 32.500 0.032 0.000 0.743 89 K HN 0.285 nan 8.250 nan 0.000 0.458 90 M N -0.010 119.578 119.600 -0.020 0.000 2.276 90 M HA -0.062 4.417 4.480 -0.000 0.000 0.262 90 M C 2.062 178.397 176.300 0.059 0.000 1.098 90 M CA 0.693 55.984 55.300 -0.016 0.000 1.167 90 M CB -0.547 31.865 32.600 -0.313 0.000 1.337 90 M HN -0.008 nan 8.290 nan 0.000 0.446 91 L N 1.499 122.691 121.223 -0.051 0.000 2.089 91 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 91 L C 2.425 179.261 176.870 -0.057 0.000 1.079 91 L CA 1.908 56.714 54.840 -0.057 0.000 0.758 91 L CB -1.243 40.753 42.059 -0.104 0.000 0.891 91 L HN 0.350 nan 8.230 nan 0.000 0.433 92 K N -1.548 118.792 120.400 -0.100 0.000 2.189 92 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 92 K C 2.008 178.428 176.600 -0.299 0.000 1.046 92 K CA 2.009 58.155 56.287 -0.234 0.000 0.928 92 K CB -0.316 31.983 32.500 -0.335 0.000 0.720 92 K HN 0.341 nan 8.250 nan 0.000 0.458 93 Y N -0.351 119.943 120.300 -0.010 0.000 2.347 93 Y HA 0.142 4.692 4.550 -0.000 0.000 0.294 93 Y C 2.434 178.379 175.900 0.076 0.000 1.117 93 Y CA 0.675 58.800 58.100 0.042 0.000 1.184 93 Y CB -0.224 38.276 38.460 0.066 0.000 1.047 93 Y HN 0.175 nan 8.280 nan 0.000 0.546 94 A N 0.149 123.085 122.820 0.194 0.000 1.902 94 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 94 A C 2.063 179.662 177.584 0.024 0.000 1.181 94 A CA 1.366 53.513 52.037 0.183 0.000 0.623 94 A CB -0.863 18.206 19.000 0.114 0.000 0.818 94 A HN 0.297 nan 8.150 nan 0.000 0.443 95 L N -0.092 121.082 121.223 -0.082 0.000 1.989 95 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 95 L C 2.339 179.224 176.870 0.025 0.000 1.071 95 L CA 2.295 57.068 54.840 -0.112 0.000 0.749 95 L CB -1.315 40.658 42.059 -0.143 0.000 0.890 95 L HN 0.441 nan 8.230 nan 0.000 0.431 96 K N -0.563 119.851 120.400 0.024 0.000 2.089 96 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 96 K C 2.052 178.769 176.600 0.195 0.000 1.048 96 K CA 1.908 58.247 56.287 0.088 0.000 0.926 96 K CB 0.030 32.551 32.500 0.036 0.000 0.714 96 K HN 0.222 nan 8.250 nan 0.000 0.448 97 E N 0.565 120.897 120.200 0.219 0.000 2.047 97 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 97 E C 1.965 178.737 176.600 0.286 0.000 0.987 97 E CA 1.388 57.940 56.400 0.255 0.000 0.799 97 E CB -0.086 29.823 29.700 0.348 0.000 0.752 97 E HN 0.180 nan 8.360 nan 0.000 0.449 98 R N -0.303 120.438 120.500 0.401 0.000 2.091 98 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 98 R C 2.361 178.865 176.300 0.340 0.000 1.136 98 R CA 1.777 58.177 56.100 0.499 0.000 0.959 98 R CB -0.739 29.742 30.300 0.302 0.000 0.856 98 R HN 0.517 nan 8.270 nan 0.000 0.437 99 W N 1.594 122.943 121.300 0.082 0.000 2.358 99 W HA -0.208 4.451 4.660 -0.000 0.000 0.303 99 W C 1.150 177.685 176.519 0.027 0.000 1.208 99 W CA 1.308 58.679 57.345 0.043 0.000 1.274 99 W CB -0.310 29.155 29.460 0.009 0.000 1.138 99 W HN 0.197 nan 8.180 nan 0.000 0.515 100 N N 0.720 119.480 118.700 0.100 0.000 2.104 100 N HA -0.183 4.556 4.740 -0.000 0.000 0.190 100 N C 1.324 176.733 175.510 -0.170 0.000 1.024 100 N CA 1.721 54.739 53.050 -0.054 0.000 0.853 100 N CB -0.576 37.926 38.487 0.026 0.000 1.008 100 N HN 0.344 nan 8.380 nan 0.000 0.424 101 R N 1.187 121.580 120.500 -0.178 0.000 2.609 101 R HA 0.222 4.562 4.340 -0.000 0.000 0.326 101 R C 1.171 177.388 176.300 -0.139 0.000 1.090 101 R CA -0.211 55.721 56.100 -0.279 0.000 1.072 101 R CB 0.081 29.966 30.300 -0.691 0.000 1.330 101 R HN 0.288 nan 8.270 nan 0.000 0.572 102 R N 1.185 121.597 120.500 -0.148 0.000 2.249 102 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 102 R C 0.600 176.856 176.300 -0.073 0.000 1.121 102 R CA 0.980 57.024 56.100 -0.093 0.000 0.997 102 R CB 0.079 30.175 30.300 -0.340 0.000 0.867 102 R HN -0.114 nan 8.270 nan 0.000 0.465 103 K N 1.311 121.643 120.400 -0.113 0.000 2.459 103 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 103 K C -0.158 176.438 176.600 -0.006 0.000 1.030 103 K CA 0.441 56.686 56.287 -0.071 0.000 1.026 103 K CB 0.239 32.681 32.500 -0.097 0.000 0.809 103 K HN 0.439 nan 8.250 nan 0.000 0.504 104 E N 1.362 121.586 120.200 0.039 0.000 2.152 104 E HA 0.069 4.419 4.350 -0.000 0.000 0.285 104 E C -1.881 174.821 176.600 0.170 0.000 1.043 104 E CA -1.905 54.563 56.400 0.113 0.000 0.839 104 E CB 1.080 30.885 29.700 0.175 0.000 1.069 104 E HN -0.149 nan 8.360 nan 0.000 0.399 105 P HA -0.332 nan 4.420 nan 0.000 0.218 105 P C 1.122 178.496 177.300 0.123 0.000 1.154 105 P CA 1.762 64.920 63.100 0.097 0.000 0.872 105 P CB 0.208 31.944 31.700 0.060 0.000 0.790 106 A N -1.201 121.700 122.820 0.134 0.000 1.859 106 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 106 A C 2.011 179.619 177.584 0.039 0.000 1.198 106 A CA 1.956 54.028 52.037 0.059 0.000 0.629 106 A CB -1.863 17.154 19.000 0.029 0.000 0.830 106 A HN 0.123 nan 8.150 nan 0.000 0.446 107 F N -0.032 119.985 119.950 0.113 0.000 2.365 107 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 107 F C 1.987 177.935 175.800 0.246 0.000 1.090 107 F CA 1.317 59.453 58.000 0.226 0.000 1.408 107 F CB -0.491 38.638 39.000 0.215 0.000 1.060 107 F HN 0.401 nan 8.300 nan 0.000 0.534 108 D N 0.621 121.201 120.400 0.300 0.000 2.117 108 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 108 D C 1.328 177.746 176.300 0.196 0.000 0.987 108 D CA 1.255 55.383 54.000 0.213 0.000 0.829 108 D CB -0.078 40.806 40.800 0.139 0.000 0.961 108 D HN 0.164 nan 8.370 nan 0.000 0.460 109 K N -0.750 119.756 120.400 0.177 0.000 2.520 109 K HA 0.077 4.397 4.320 -0.000 0.000 0.205 109 K C -0.388 176.349 176.600 0.228 0.000 1.035 109 K CA -0.512 55.870 56.287 0.159 0.000 1.188 109 K CB 0.090 32.655 32.500 0.109 0.000 0.894 109 K HN 0.231 nan 8.250 nan 0.000 0.497 110 W N 1.854 123.171 121.300 0.028 0.000 2.338 110 W HA 0.241 4.901 4.660 -0.000 0.000 0.307 110 W C -0.860 175.690 176.519 0.052 0.000 1.167 110 W CA -1.129 56.220 57.345 0.006 0.000 1.208 110 W CB 0.574 30.011 29.460 -0.038 0.000 1.228 110 W HN -0.331 nan 8.180 nan 0.000 0.499 111 V N 8.969 129.026 119.914 0.237 0.000 2.370 111 V HA 0.376 4.496 4.120 -0.000 0.000 0.279 111 V C 0.047 176.029 176.094 -0.188 0.000 1.029 111 V CA -0.713 61.591 62.300 0.007 0.000 0.870 111 V CB 0.997 32.888 31.823 0.113 0.000 0.984 111 V HN 0.332 nan 8.190 nan 0.000 0.451 112 I N 4.934 125.326 120.570 -0.297 0.000 2.439 112 I HA 0.596 4.766 4.170 -0.000 0.000 0.285 112 I C -0.514 175.503 176.117 -0.165 0.000 1.021 112 I CA -0.378 60.734 61.300 -0.313 0.000 1.091 112 I CB 1.801 39.474 38.000 -0.545 0.000 1.242 112 I HN 0.478 nan 8.210 nan 0.000 0.439 113 E N 4.323 124.464 120.200 -0.097 0.000 2.429 113 E HA 0.457 4.807 4.350 -0.000 0.000 0.276 113 E C -1.157 175.406 176.600 -0.062 0.000 0.953 113 E CA -0.844 55.515 56.400 -0.068 0.000 0.787 113 E CB 2.241 31.924 29.700 -0.029 0.000 1.307 113 E HN 0.451 nan 8.360 nan 0.000 0.458 114 E N 0.223 120.385 120.200 -0.065 0.000 2.301 114 E HA 0.646 4.995 4.350 -0.000 0.000 0.275 114 E C -0.829 175.737 176.600 -0.057 0.000 1.030 114 E CA -0.383 55.972 56.400 -0.075 0.000 0.852 114 E CB 1.321 30.972 29.700 -0.082 0.000 1.060 114 E HN 0.483 nan 8.360 nan 0.000 0.401 115 A N 3.171 125.946 122.820 -0.075 0.000 2.586 115 A HA 0.458 4.778 4.320 -0.000 0.000 0.291 115 A C -1.650 175.861 177.584 -0.120 0.000 1.062 115 A CA -0.823 51.182 52.037 -0.055 0.000 0.666 115 A CB 1.692 20.694 19.000 0.004 0.000 1.281 115 A HN 0.526 nan 8.150 nan 0.000 0.421 116 N N 0.545 119.189 118.700 -0.094 0.000 2.352 116 N HA 0.251 4.991 4.740 -0.000 0.000 0.291 116 N C 0.394 175.899 175.510 -0.008 0.000 1.040 116 N CA -0.596 52.345 53.050 -0.183 0.000 0.864 116 N CB 0.847 39.245 38.487 -0.149 0.000 1.440 116 N HN 0.645 nan 8.380 nan 0.000 0.483 117 W N 2.423 123.747 121.300 0.040 0.000 2.290 117 W HA -0.204 4.456 4.660 -0.000 0.000 0.311 117 W C 1.709 178.263 176.519 0.059 0.000 1.238 117 W CA 0.233 57.620 57.345 0.071 0.000 1.255 117 W CB -0.876 28.663 29.460 0.131 0.000 1.145 117 W HN 0.493 nan 8.180 nan 0.000 0.506 118 L N 0.117 121.479 121.223 0.232 0.000 2.187 118 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 118 L C 1.992 178.920 176.870 0.096 0.000 1.100 118 L CA 2.454 57.379 54.840 0.142 0.000 0.765 118 L CB -1.891 40.215 42.059 0.078 0.000 0.904 118 L HN 0.136 nan 8.230 nan 0.000 0.437 119 T N -5.805 108.797 114.554 0.079 0.000 3.288 119 T HA 0.145 4.494 4.350 -0.000 0.000 0.293 119 T C 1.437 176.178 174.700 0.070 0.000 1.008 119 T CA -0.292 61.842 62.100 0.057 0.000 0.929 119 T CB -0.094 68.790 68.868 0.026 0.000 1.152 119 T HN -0.050 nan 8.240 nan 0.000 0.517 120 L N 3.537 124.826 121.223 0.111 0.000 1.997 120 L HA -0.179 4.161 4.340 -0.000 0.000 0.216 120 L C 2.248 179.176 176.870 0.096 0.000 1.074 120 L CA 2.649 57.563 54.840 0.123 0.000 0.763 120 L CB -0.658 41.506 42.059 0.176 0.000 0.890 120 L HN 0.477 nan 8.230 nan 0.000 0.434 121 D N -0.937 119.513 120.400 0.083 0.000 2.191 121 D HA -0.291 4.349 4.640 -0.000 0.000 0.195 121 D C 1.792 178.127 176.300 0.058 0.000 1.003 121 D CA 2.042 56.082 54.000 0.066 0.000 0.867 121 D CB -0.400 40.429 40.800 0.048 0.000 0.926 121 D HN 0.383 nan 8.370 nan 0.000 0.450 122 K N -0.551 119.880 120.400 0.050 0.000 2.334 122 K HA 0.090 4.409 4.320 -0.000 0.000 0.195 122 K C 1.521 178.145 176.600 0.041 0.000 1.045 122 K CA 0.432 56.742 56.287 0.039 0.000 1.004 122 K CB 0.490 33.006 32.500 0.027 0.000 0.837 122 K HN 0.002 nan 8.250 nan 0.000 0.510 123 D N 0.186 120.615 120.400 0.048 0.000 2.120 123 D HA -0.040 4.600 4.640 -0.000 0.000 0.202 123 D C -0.037 176.300 176.300 0.062 0.000 0.972 123 D CA 0.961 54.987 54.000 0.043 0.000 0.837 123 D CB 0.393 41.215 40.800 0.037 0.000 0.989 123 D HN -0.133 nan 8.370 nan 0.000 0.469 124 V N 2.974 122.943 119.914 0.092 0.000 2.304 124 V HA 0.236 4.356 4.120 -0.000 0.000 0.278 124 V C -2.440 173.741 176.094 0.145 0.000 1.018 124 V CA -1.555 60.826 62.300 0.134 0.000 0.814 124 V CB 1.442 33.368 31.823 0.173 0.000 1.021 124 V HN -0.091 nan 8.190 nan 0.000 0.440 125 P HA 0.204 nan 4.420 nan 0.000 0.267 125 P C 0.863 178.206 177.300 0.072 0.000 1.328 125 P CA 0.063 63.209 63.100 0.076 0.000 0.990 125 P CB 0.999 32.727 31.700 0.046 0.000 1.168 126 A N 3.974 126.850 122.820 0.093 0.000 1.933 126 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 126 A C 1.871 179.390 177.584 -0.108 0.000 1.175 126 A CA 1.798 53.850 52.037 0.024 0.000 0.628 126 A CB -1.466 17.607 19.000 0.122 0.000 0.814 126 A HN 0.579 nan 8.150 nan 0.000 0.444 127 G N 0.265 109.041 108.800 -0.040 0.000 2.686 127 G HA2 -0.533 3.427 3.960 -0.000 0.000 0.329 127 G HA3 -0.533 3.427 3.960 -0.000 0.000 0.329 127 G C 0.625 175.488 174.900 -0.060 0.000 1.187 127 G CA 1.351 46.422 45.100 -0.049 0.000 0.965 127 G HN 0.678 nan 8.290 nan 0.000 0.549 128 D N 1.517 121.860 120.400 -0.095 0.000 2.224 128 D HA 0.402 5.042 4.640 -0.000 0.000 0.205 128 D C 1.598 177.845 176.300 -0.090 0.000 0.965 128 D CA 2.082 56.036 54.000 -0.078 0.000 0.852 128 D CB -0.318 40.434 40.800 -0.079 0.000 0.947 128 D HN 2.035 nan 8.370 nan 0.000 0.494 129 G N -0.960 107.726 108.800 -0.191 0.000 2.525 129 G HA2 0.046 4.006 3.960 -0.000 0.000 0.685 129 G HA3 0.046 4.006 3.960 -0.000 0.000 0.685 129 G C -1.087 173.621 174.900 -0.321 0.000 1.290 129 G CA -0.960 44.044 45.100 -0.161 0.000 0.915 129 G HN 0.095 nan 8.290 nan 0.000 0.548 130 F N -0.074 119.911 119.950 0.059 0.000 2.523 130 F HA 0.521 5.048 4.527 -0.000 0.000 0.329 130 F C 1.294 177.128 175.800 0.056 0.000 1.061 130 F CA -0.609 57.428 58.000 0.063 0.000 0.967 130 F CB 1.627 40.663 39.000 0.061 0.000 1.218 130 F HN 0.392 nan 8.300 nan 0.000 0.480 131 D N 0.862 121.407 120.400 0.242 0.000 2.224 131 D HA 0.138 4.778 4.640 -0.000 0.000 0.205 131 D C 0.307 176.668 176.300 0.101 0.000 0.965 131 D CA 0.975 55.055 54.000 0.133 0.000 0.852 131 D CB 0.182 41.032 40.800 0.083 0.000 0.947 131 D HN 0.415 nan 8.370 nan 0.000 0.494 132 A N -0.234 122.660 122.820 0.122 0.000 2.574 132 A HA 0.568 4.888 4.320 -0.000 0.000 0.297 132 A C -1.335 176.264 177.584 0.025 0.000 1.062 132 A CA -0.580 51.481 52.037 0.041 0.000 0.686 132 A CB 1.826 20.801 19.000 -0.041 0.000 1.285 132 A HN -0.105 nan 8.150 nan 0.000 0.403 133 V N 2.279 122.196 119.914 0.006 0.000 2.709 133 V HA 0.666 4.786 4.120 -0.000 0.000 0.308 133 V C -0.515 175.566 176.094 -0.022 0.000 1.062 133 V CA -0.327 61.952 62.300 -0.035 0.000 0.901 133 V CB 1.658 33.478 31.823 -0.005 0.000 1.003 133 V HN 0.993 nan 8.190 nan 0.000 0.425 134 I N 1.188 121.736 120.570 -0.037 0.000 2.608 134 I HA 0.689 4.859 4.170 -0.000 0.000 0.295 134 I C -0.466 175.651 176.117 -0.000 0.000 1.049 134 I CA -0.353 60.944 61.300 -0.005 0.000 1.063 134 I CB 2.051 40.049 38.000 -0.002 0.000 1.248 134 I HN 0.598 nan 8.210 nan 0.000 0.424 135 C N 7.363 126.664 119.300 0.001 0.000 3.074 135 C HA 0.488 4.948 4.460 -0.000 0.000 0.224 135 C C -0.042 174.951 174.990 0.005 0.000 1.988 135 C CA -0.397 58.622 59.018 0.001 0.000 1.470 135 C CB -1.022 26.665 27.740 -0.088 0.000 2.762 135 C HN 0.657 nan 8.230 nan 0.000 0.502 136 L N 0.940 122.140 121.223 -0.039 0.000 2.475 136 L HA 0.545 4.885 4.340 -0.000 0.000 0.253 136 L C 1.587 178.263 176.870 -0.324 0.000 1.198 136 L CA 1.320 56.044 54.840 -0.194 0.000 0.814 136 L CB -0.717 41.184 42.059 -0.263 0.000 1.134 136 L HN 0.649 nan 8.230 nan 0.000 0.478 137 G N 0.929 109.233 108.800 -0.827 0.000 2.136 137 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.242 137 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.242 137 G C 0.553 175.528 174.900 0.125 0.000 0.989 137 G CA 0.448 45.152 45.100 -0.660 0.000 0.682 137 G HN 0.946 nan 8.290 nan 0.000 0.522 138 N N -1.236 117.581 118.700 0.196 0.000 2.746 138 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 138 N C 1.146 176.995 175.510 0.565 0.000 1.055 138 N CA 1.627 54.927 53.050 0.417 0.000 0.699 138 N CB -1.162 37.617 38.487 0.485 0.000 0.919 138 N HN 0.608 nan 8.380 nan 0.000 0.548 139 S N -0.659 115.368 115.700 0.546 0.000 2.460 139 S HA 0.118 4.588 4.470 -0.000 0.000 0.226 139 S C 1.254 176.409 174.600 0.925 0.000 1.057 139 S CA 0.408 59.080 58.200 0.787 0.000 0.948 139 S CB -0.184 63.394 63.200 0.630 0.000 0.822 139 S HN 0.475 nan 8.310 nan 0.000 0.512 140 F N 3.193 123.364 119.950 0.369 0.000 2.216 140 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 140 F C 2.232 178.301 175.800 0.448 0.000 1.085 140 F CA 0.940 59.043 58.000 0.172 0.000 1.326 140 F CB -0.434 38.501 39.000 -0.109 0.000 1.027 140 F HN 0.199 nan 8.300 nan 0.000 0.497 141 A N -0.827 122.334 122.820 0.567 0.000 2.186 141 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 141 A C 1.969 179.801 177.584 0.413 0.000 1.159 141 A CA 1.568 53.932 52.037 0.546 0.000 0.680 141 A CB -1.209 18.182 19.000 0.652 0.000 0.787 141 A HN 0.598 nan 8.150 nan 0.000 0.467 142 H N -1.490 117.855 119.070 0.459 0.000 2.423 142 H HA -0.004 4.552 4.556 -0.000 0.000 0.297 142 H C 0.184 175.595 175.328 0.140 0.000 1.075 142 H CA 0.614 56.813 56.048 0.252 0.000 1.342 142 H CB -0.132 29.790 29.762 0.266 0.000 1.395 142 H HN 0.333 nan 8.280 nan 0.000 0.530 143 L N 4.166 125.526 121.223 0.227 0.000 2.534 143 L HA 0.048 4.388 4.340 -0.000 0.000 0.271 143 L C -1.905 175.087 176.870 0.205 0.000 1.178 143 L CA -1.192 53.723 54.840 0.125 0.000 0.907 143 L CB 0.515 42.535 42.059 -0.066 0.000 1.164 143 L HN 0.021 nan 8.230 nan 0.000 0.482 144 P HA 0.134 nan 4.420 nan 0.000 0.278 144 P C -0.798 176.498 177.300 -0.007 0.000 1.258 144 P CA -0.462 62.702 63.100 0.108 0.000 0.811 144 P CB 0.932 32.657 31.700 0.042 0.000 1.063 145 D N -0.221 120.146 120.400 -0.054 0.000 2.738 145 D HA 0.038 4.677 4.640 -0.000 0.000 0.246 145 D C 1.177 177.484 176.300 0.012 0.000 1.270 145 D CA -0.073 53.809 54.000 -0.196 0.000 0.833 145 D CB -0.427 40.262 40.800 -0.185 0.000 1.040 145 D HN 0.158 nan 8.370 nan 0.000 0.487 146 S N 0.072 115.787 115.700 0.025 0.000 2.380 146 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 146 S C 1.818 176.430 174.600 0.020 0.000 1.043 146 S CA 0.693 58.927 58.200 0.056 0.000 1.038 146 S CB -0.271 62.947 63.200 0.031 0.000 0.872 146 S HN 0.247 nan 8.310 nan 0.000 0.456 147 K N 1.271 121.659 120.400 -0.019 0.000 2.589 147 K HA -0.013 4.307 4.320 -0.000 0.000 0.195 147 K C 1.690 178.275 176.600 -0.024 0.000 1.040 147 K CA 0.627 56.899 56.287 -0.026 0.000 0.950 147 K CB -0.633 31.842 32.500 -0.041 0.000 0.781 147 K HN 0.684 nan 8.250 nan 0.000 0.486 148 G N 1.799 110.591 108.800 -0.012 0.000 2.454 148 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.225 148 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.225 148 G C -0.276 174.615 174.900 -0.015 0.000 1.138 148 G CA 0.396 45.492 45.100 -0.008 0.000 0.667 148 G HN 0.527 nan 8.290 nan 0.000 0.512 149 D N 0.572 120.947 120.400 -0.042 0.000 2.228 149 D HA 0.539 5.179 4.640 -0.000 0.000 0.247 149 D C 0.809 177.033 176.300 -0.126 0.000 0.995 149 D CA -0.779 53.189 54.000 -0.053 0.000 0.903 149 D CB 0.533 41.311 40.800 -0.037 0.000 1.205 149 D HN 0.326 nan 8.370 nan 0.000 0.459 150 Q N 0.585 120.298 119.800 -0.144 0.000 2.425 150 Q HA -0.039 4.301 4.340 -0.000 0.000 0.213 150 Q C 1.145 177.055 176.000 -0.150 0.000 0.950 150 Q CA 0.138 55.775 55.803 -0.277 0.000 0.979 150 Q CB -0.489 28.190 28.738 -0.098 0.000 0.997 150 Q HN 0.627 nan 8.270 nan 0.000 0.509 151 S N 0.749 116.385 115.700 -0.108 0.000 2.369 151 S HA -0.298 4.171 4.470 -0.000 0.000 0.225 151 S C 1.542 176.132 174.600 -0.017 0.000 1.043 151 S CA 1.560 59.732 58.200 -0.046 0.000 1.074 151 S CB -0.230 62.944 63.200 -0.042 0.000 0.962 151 S HN 0.451 nan 8.310 nan 0.000 0.433 152 E N 1.138 121.309 120.200 -0.049 0.000 2.070 152 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 152 E C 2.038 178.730 176.600 0.153 0.000 1.004 152 E CA 1.872 58.287 56.400 0.025 0.000 0.805 152 E CB -0.613 29.081 29.700 -0.010 0.000 0.744 152 E HN 0.794 nan 8.360 nan 0.000 0.451 153 H N -0.018 119.075 119.070 0.039 0.000 2.319 153 H HA -0.076 4.480 4.556 -0.000 0.000 0.297 153 H C 2.342 177.772 175.328 0.169 0.000 1.097 153 H CA 1.095 57.237 56.048 0.156 0.000 1.285 153 H CB 0.020 29.857 29.762 0.124 0.000 1.368 153 H HN 0.015 nan 8.280 nan 0.000 0.495 154 R N 0.192 120.802 120.500 0.184 0.000 2.073 154 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 154 R C 2.404 178.735 176.300 0.051 0.000 1.134 154 R CA 1.186 57.325 56.100 0.065 0.000 0.952 154 R CB -0.289 30.023 30.300 0.020 0.000 0.850 154 R HN 0.176 nan 8.270 nan 0.000 0.433 155 L N 0.609 121.876 121.223 0.073 0.000 1.994 155 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 155 L C 2.256 179.186 176.870 0.099 0.000 1.071 155 L CA 2.160 57.039 54.840 0.064 0.000 0.745 155 L CB -0.753 41.344 42.059 0.064 0.000 0.892 155 L HN 0.148 nan 8.230 nan 0.000 0.431 156 A N -0.607 122.327 122.820 0.190 0.000 1.873 156 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 156 A C 2.190 179.881 177.584 0.179 0.000 1.193 156 A CA 2.096 54.303 52.037 0.284 0.000 0.629 156 A CB -1.108 18.172 19.000 0.466 0.000 0.826 156 A HN 0.448 nan 8.150 nan 0.000 0.447 157 L N -0.135 121.163 121.223 0.125 0.000 2.127 157 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 157 L C 2.317 179.055 176.870 -0.219 0.000 1.089 157 L CA 2.259 56.993 54.840 -0.176 0.000 0.757 157 L CB -0.851 41.028 42.059 -0.300 0.000 0.899 157 L HN 0.582 nan 8.230 nan 0.000 0.434 158 K N -0.801 119.523 120.400 -0.127 0.000 2.007 158 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 158 K C 1.905 178.427 176.600 -0.130 0.000 1.047 158 K CA 1.183 57.377 56.287 -0.156 0.000 0.937 158 K CB 0.044 32.495 32.500 -0.081 0.000 0.718 158 K HN 0.245 nan 8.250 nan 0.000 0.438 159 N N 1.324 120.001 118.700 -0.038 0.000 2.061 159 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 159 N C 1.930 177.430 175.510 -0.017 0.000 1.030 159 N CA 1.522 54.576 53.050 0.005 0.000 0.856 159 N CB -0.354 38.180 38.487 0.079 0.000 1.023 159 N HN 0.250 nan 8.380 nan 0.000 0.424 160 I N 1.041 121.584 120.570 -0.046 0.000 2.163 160 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 160 I C 2.248 178.283 176.117 -0.136 0.000 1.085 160 I CA 1.269 62.519 61.300 -0.084 0.000 1.347 160 I CB -0.278 37.615 38.000 -0.178 0.000 1.044 160 I HN 0.094 nan 8.210 nan 0.000 0.408 161 A N 0.150 122.786 122.820 -0.307 0.000 1.972 161 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 161 A C 2.410 179.846 177.584 -0.248 0.000 1.169 161 A CA 1.935 53.647 52.037 -0.542 0.000 0.635 161 A CB -0.830 17.415 19.000 -1.259 0.000 0.810 161 A HN 0.516 nan 8.150 nan 0.000 0.446 162 S N -0.887 114.721 115.700 -0.153 0.000 2.537 162 S HA -0.076 4.394 4.470 -0.000 0.000 0.240 162 S C 1.580 176.209 174.600 0.048 0.000 0.981 162 S CA 1.377 59.553 58.200 -0.041 0.000 0.948 162 S CB -0.453 62.734 63.200 -0.023 0.000 0.759 162 S HN 0.441 nan 8.310 nan 0.000 0.531 163 M N 1.192 120.843 119.600 0.084 0.000 2.502 163 M HA 0.262 4.742 4.480 -0.000 0.000 0.243 163 M C 0.021 176.482 176.300 0.268 0.000 1.130 163 M CA 0.232 55.665 55.300 0.222 0.000 1.055 163 M CB 0.029 32.768 32.600 0.231 0.000 1.457 163 M HN 0.096 nan 8.290 nan 0.000 0.488 164 V N 3.591 123.616 119.914 0.185 0.000 2.427 164 V HA 0.150 4.270 4.120 -0.000 0.000 0.268 164 V C 0.875 177.071 176.094 0.171 0.000 1.046 164 V CA -0.654 61.772 62.300 0.211 0.000 0.970 164 V CB 0.399 32.391 31.823 0.283 0.000 1.001 164 V HN 0.402 nan 8.190 nan 0.000 0.476 165 R N 6.696 127.284 120.500 0.147 0.000 2.679 165 R HA 0.155 4.495 4.340 -0.000 0.000 0.268 165 R C -2.591 173.766 176.300 0.095 0.000 1.044 165 R CA -1.176 54.982 56.100 0.095 0.000 1.105 165 R CB 0.405 30.748 30.300 0.072 0.000 0.989 165 R HN 0.353 nan 8.270 nan 0.000 0.447 166 P HA -0.006 nan 4.420 nan 0.000 0.264 166 P C 0.322 177.659 177.300 0.062 0.000 1.183 166 P CA 1.404 64.547 63.100 0.072 0.000 0.763 166 P CB 0.488 32.222 31.700 0.057 0.000 0.807 167 G N 1.580 110.412 108.800 0.054 0.000 2.179 167 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 167 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 167 G C 0.662 175.592 174.900 0.049 0.000 0.977 167 G CA -0.031 45.100 45.100 0.052 0.000 0.641 167 G HN 0.893 nan 8.290 nan 0.000 0.533 168 G N -0.984 107.845 108.800 0.049 0.000 2.621 168 G HA2 0.634 4.594 3.960 -0.000 0.000 0.271 168 G HA3 0.634 4.594 3.960 -0.000 0.000 0.271 168 G C -0.486 174.401 174.900 -0.021 0.000 1.236 168 G CA -0.375 44.749 45.100 0.040 0.000 0.958 168 G HN 0.532 nan 8.290 nan 0.000 0.512 169 L N -1.011 120.189 121.223 -0.037 0.000 2.319 169 L HA 0.716 5.056 4.340 -0.000 0.000 0.267 169 L C -0.651 176.222 176.870 0.005 0.000 1.011 169 L CA -0.993 53.791 54.840 -0.094 0.000 0.818 169 L CB 1.887 43.828 42.059 -0.197 0.000 1.316 169 L HN 0.433 nan 8.230 nan 0.000 0.432 170 L N 2.050 123.283 121.223 0.018 0.000 2.482 170 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 170 L C -1.467 175.456 176.870 0.087 0.000 0.967 170 L CA -0.282 54.618 54.840 0.101 0.000 0.851 170 L CB 1.878 44.108 42.059 0.284 0.000 1.242 170 L HN 0.217 nan 8.230 nan 0.000 0.404 171 V N 6.859 126.824 119.914 0.085 0.000 2.293 171 V HA 0.514 4.633 4.120 -0.000 0.000 0.275 171 V C -0.155 175.994 176.094 0.092 0.000 1.021 171 V CA -0.321 62.058 62.300 0.132 0.000 0.815 171 V CB 1.180 33.125 31.823 0.203 0.000 1.025 171 V HN 0.724 nan 8.190 nan 0.000 0.448 172 I N 4.903 125.534 120.570 0.101 0.000 2.498 172 I HA 0.677 4.847 4.170 -0.000 0.000 0.290 172 I C -0.926 175.222 176.117 0.051 0.000 1.032 172 I CA -0.212 61.122 61.300 0.057 0.000 1.073 172 I CB 2.088 40.113 38.000 0.042 0.000 1.251 172 I HN 0.785 nan 8.210 nan 0.000 0.426 173 D N 4.610 124.995 120.400 -0.026 0.000 2.553 173 D HA 0.670 5.310 4.640 -0.000 0.000 0.249 173 D C -1.203 175.063 176.300 -0.056 0.000 1.062 173 D CA -0.252 53.685 54.000 -0.105 0.000 1.085 173 D CB 1.314 42.052 40.800 -0.103 0.000 1.350 173 D HN 0.661 nan 8.370 nan 0.000 0.575 174 H N -3.623 115.465 119.070 0.031 0.000 3.024 174 H HA 0.486 5.042 4.556 -0.000 0.000 0.324 174 H C -0.808 174.590 175.328 0.117 0.000 1.347 174 H CA -0.995 55.116 56.048 0.105 0.000 1.182 174 H CB 0.683 30.424 29.762 -0.036 0.000 1.889 174 H HN 0.353 nan 8.280 nan 0.000 0.528 175 R N 0.485 121.066 120.500 0.135 0.000 2.784 175 R HA 0.038 4.378 4.340 -0.000 0.000 0.266 175 R C -0.014 176.078 176.300 -0.347 0.000 1.044 175 R CA -0.289 55.561 56.100 -0.416 0.000 1.151 175 R CB 0.228 29.991 30.300 -0.895 0.000 1.037 175 R HN 0.696 nan 8.270 nan 0.000 0.478 176 N N 2.097 120.553 118.700 -0.407 0.000 2.605 176 N HA -0.042 4.698 4.740 -0.000 0.000 0.258 176 N C -0.215 175.269 175.510 -0.045 0.000 1.156 176 N CA 0.304 53.310 53.050 -0.074 0.000 1.008 176 N CB 0.060 38.325 38.487 -0.368 0.000 1.354 176 N HN 0.432 nan 8.380 nan 0.000 0.509 177 Y N 0.830 121.258 120.300 0.214 0.000 2.561 177 Y HA 0.009 4.559 4.550 -0.000 0.000 0.291 177 Y C 1.294 177.267 175.900 0.121 0.000 1.141 177 Y CA 0.377 58.548 58.100 0.118 0.000 1.303 177 Y CB 0.181 38.677 38.460 0.060 0.000 1.015 177 Y HN 0.449 nan 8.280 nan 0.000 0.547 178 D N -1.491 119.090 120.400 0.302 0.000 2.264 178 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 178 D C 1.601 178.023 176.300 0.204 0.000 0.966 178 D CA 1.133 55.270 54.000 0.229 0.000 0.864 178 D CB -0.195 40.751 40.800 0.242 0.000 0.933 178 D HN 0.450 nan 8.370 nan 0.000 0.499 179 Y N 0.268 120.610 120.300 0.069 0.000 2.301 179 Y HA 0.156 4.706 4.550 -0.000 0.000 0.295 179 Y C 1.804 177.704 175.900 -0.001 0.000 1.126 179 Y CA 0.568 58.674 58.100 0.010 0.000 1.154 179 Y CB -0.084 38.345 38.460 -0.051 0.000 1.075 179 Y HN -0.138 nan 8.280 nan 0.000 0.534 180 I N -0.172 120.481 120.570 0.139 0.000 2.163 180 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 180 I C 1.988 178.085 176.117 -0.034 0.000 1.085 180 I CA 1.114 62.438 61.300 0.040 0.000 1.347 180 I CB -0.355 37.734 38.000 0.148 0.000 1.044 180 I HN 0.272 nan 8.210 nan 0.000 0.408 181 L N 0.278 121.519 121.223 0.030 0.000 2.083 181 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 181 L C 2.782 179.615 176.870 -0.061 0.000 1.083 181 L CA 2.046 56.883 54.840 -0.005 0.000 0.752 181 L CB -1.167 40.906 42.059 0.023 0.000 0.899 181 L HN 0.291 nan 8.230 nan 0.000 0.433 182 S N -1.468 114.175 115.700 -0.095 0.000 2.368 182 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 182 S C 1.921 176.399 174.600 -0.203 0.000 1.029 182 S CA 1.761 59.883 58.200 -0.130 0.000 0.988 182 S CB -0.305 62.823 63.200 -0.120 0.000 0.838 182 S HN 0.602 nan 8.310 nan 0.000 0.462 183 T N -3.420 110.926 114.554 -0.346 0.000 3.040 183 T HA 0.458 4.808 4.350 -0.000 0.000 0.250 183 T C 1.671 176.249 174.700 -0.203 0.000 1.058 183 T CA 0.992 62.891 62.100 -0.334 0.000 0.988 183 T CB -0.130 68.386 68.868 -0.587 0.000 0.993 183 T HN 1.074 nan 8.240 nan 0.000 0.519 184 G N 0.566 109.274 108.800 -0.154 0.000 2.302 184 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 184 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 184 G C 0.296 175.152 174.900 -0.072 0.000 0.995 184 G CA 0.254 45.300 45.100 -0.090 0.000 0.622 184 G HN 0.765 nan 8.290 nan 0.000 0.538 185 C N 1.007 120.251 119.300 -0.092 0.000 2.493 185 C HA 0.897 5.356 4.460 -0.000 0.000 0.326 185 C C 0.893 175.886 174.990 0.004 0.000 1.200 185 C CA -0.173 58.817 59.018 -0.047 0.000 1.739 185 C CB 1.298 29.013 27.740 -0.041 0.000 2.300 185 C HN 1.043 nan 8.230 nan 0.000 0.500 186 A N 3.081 125.912 122.820 0.019 0.000 2.316 186 A HA 0.718 5.038 4.320 -0.000 0.000 0.284 186 A C -2.483 175.137 177.584 0.061 0.000 1.115 186 A CA -0.929 51.134 52.037 0.044 0.000 0.812 186 A CB -0.301 18.691 19.000 -0.015 0.000 1.064 186 A HN 0.738 nan 8.150 nan 0.000 0.489 187 P HA 0.224 nan 4.420 nan 0.000 0.264 187 P C -2.478 174.814 177.300 -0.013 0.000 1.183 187 P CA -0.305 62.781 63.100 -0.023 0.000 0.763 187 P CB -0.251 31.334 31.700 -0.191 0.000 0.807 188 P HA 0.262 nan 4.420 nan 0.000 0.287 188 P C 0.630 177.942 177.300 0.020 0.000 1.281 188 P CA 0.166 63.274 63.100 0.012 0.000 0.781 188 P CB 0.747 32.454 31.700 0.011 0.000 0.903 189 G N 4.096 112.927 108.800 0.051 0.000 2.625 189 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.311 189 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.311 189 G C -0.319 174.608 174.900 0.046 0.000 1.324 189 G CA 0.525 45.664 45.100 0.065 0.000 0.918 189 G HN 1.086 nan 8.290 nan 0.000 0.556 190 K N -1.437 118.989 120.400 0.044 0.000 3.278 190 K HA -0.259 4.061 4.320 -0.000 0.000 0.270 190 K C -0.043 176.578 176.600 0.035 0.000 0.955 190 K CA 1.553 57.858 56.287 0.030 0.000 0.723 190 K CB -1.755 30.754 32.500 0.014 0.000 1.382 190 K HN 0.867 nan 8.250 nan 0.000 0.461 191 N N 1.275 120.017 118.700 0.069 0.000 2.487 191 N HA 0.253 4.993 4.740 -0.000 0.000 0.292 191 N C 1.270 176.824 175.510 0.073 0.000 1.108 191 N CA -0.198 52.922 53.050 0.117 0.000 0.956 191 N CB 0.886 39.523 38.487 0.249 0.000 1.176 191 N HN 0.457 nan 8.380 nan 0.000 0.484 192 I N 0.930 121.530 120.570 0.051 0.000 2.546 192 I HA -0.125 4.045 4.170 -0.000 0.000 0.255 192 I C 0.684 176.706 176.117 -0.158 0.000 1.163 192 I CA 0.995 62.245 61.300 -0.083 0.000 1.457 192 I CB -0.145 37.754 38.000 -0.168 0.000 1.092 192 I HN 0.527 nan 8.210 nan 0.000 0.434 193 Y N -0.346 119.827 120.300 -0.212 0.000 2.503 193 Y HA 0.199 4.749 4.550 -0.000 0.000 0.277 193 Y C -0.050 175.262 175.900 -0.979 0.000 1.102 193 Y CA -0.486 57.219 58.100 -0.658 0.000 1.261 193 Y CB 0.519 38.335 38.460 -1.074 0.000 1.096 193 Y HN 0.081 nan 8.280 nan 0.000 0.546 194 Y N 1.436 121.728 120.300 -0.012 0.000 2.373 194 Y HA 0.281 4.831 4.550 -0.000 0.000 0.327 194 Y C -0.633 175.166 175.900 -0.169 0.000 1.036 194 Y CA -1.502 56.416 58.100 -0.304 0.000 1.265 194 Y CB 0.681 38.655 38.460 -0.810 0.000 1.108 194 Y HN -0.157 nan 8.280 nan 0.000 0.471 195 K N 1.104 121.488 120.400 -0.027 0.000 2.624 195 K HA 0.581 4.901 4.320 -0.000 0.000 0.200 195 K C -0.971 175.634 176.600 0.008 0.000 1.036 195 K CA -0.418 55.873 56.287 0.006 0.000 1.029 195 K CB 1.759 34.259 32.500 -0.002 0.000 1.317 195 K HN 0.438 nan 8.250 nan 0.000 0.555 196 S N 1.587 117.305 115.700 0.030 0.000 2.557 196 S HA 0.213 4.683 4.470 -0.000 0.000 0.291 196 S C 0.053 174.699 174.600 0.077 0.000 1.116 196 S CA -0.628 57.601 58.200 0.048 0.000 0.992 196 S CB 1.341 64.574 63.200 0.056 0.000 1.028 196 S HN 0.434 nan 8.310 nan 0.000 0.484 197 D N 3.524 123.963 120.400 0.066 0.000 2.378 197 D HA -0.029 4.611 4.640 -0.000 0.000 0.227 197 D C 1.302 177.659 176.300 0.096 0.000 1.012 197 D CA 0.343 54.387 54.000 0.073 0.000 0.905 197 D CB 0.254 41.087 40.800 0.054 0.000 0.895 197 D HN 0.332 nan 8.370 nan 0.000 0.532 198 L N 0.692 121.979 121.223 0.105 0.000 2.179 198 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 198 L C 0.930 177.911 176.870 0.184 0.000 1.096 198 L CA 1.164 56.080 54.840 0.127 0.000 0.779 198 L CB -0.626 41.500 42.059 0.111 0.000 0.922 198 L HN -0.194 nan 8.230 nan 0.000 0.443 199 T N 1.009 115.681 114.554 0.197 0.000 2.775 199 T HA 0.036 4.386 4.350 -0.000 0.000 0.281 199 T C 1.331 176.134 174.700 0.172 0.000 0.908 199 T CA -0.243 61.993 62.100 0.227 0.000 1.123 199 T CB 0.461 69.514 68.868 0.308 0.000 0.879 199 T HN 0.052 nan 8.240 nan 0.000 0.547 200 K N 2.073 122.572 120.400 0.165 0.000 2.186 200 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 200 K C 0.526 177.141 176.600 0.025 0.000 1.052 200 K CA 0.635 56.984 56.287 0.104 0.000 0.965 200 K CB 0.249 32.814 32.500 0.107 0.000 0.746 200 K HN 0.689 nan 8.250 nan 0.000 0.457 201 D N -1.147 119.255 120.400 0.003 0.000 2.717 201 D HA 0.339 4.979 4.640 -0.000 0.000 0.223 201 D C -1.572 174.677 176.300 -0.084 0.000 1.240 201 D CA -0.492 53.480 54.000 -0.047 0.000 0.801 201 D CB 1.543 42.284 40.800 -0.099 0.000 1.556 201 D HN -0.138 nan 8.370 nan 0.000 0.462 202 I N 2.827 123.329 120.570 -0.114 0.000 2.517 202 I HA 0.222 4.392 4.170 -0.000 0.000 0.280 202 I C -0.597 175.395 176.117 -0.208 0.000 1.061 202 I CA -0.507 60.651 61.300 -0.237 0.000 1.091 202 I CB 1.983 39.870 38.000 -0.189 0.000 1.205 202 I HN 0.308 nan 8.210 nan 0.000 0.459 203 T N 4.399 118.816 114.554 -0.229 0.000 2.743 203 T HA 0.274 4.624 4.350 -0.000 0.000 0.293 203 T C 0.502 175.107 174.700 -0.157 0.000 0.945 203 T CA -0.089 61.916 62.100 -0.159 0.000 1.030 203 T CB 0.921 69.709 68.868 -0.133 0.000 0.912 203 T HN 0.436 nan 8.240 nan 0.000 0.483 204 T N 2.506 116.996 114.554 -0.107 0.000 2.754 204 T HA 0.440 4.790 4.350 -0.000 0.000 0.286 204 T C 0.198 174.865 174.700 -0.055 0.000 0.997 204 T CA -0.607 61.451 62.100 -0.071 0.000 0.982 204 T CB 0.687 69.530 68.868 -0.041 0.000 1.027 204 T HN 0.450 nan 8.240 nan 0.000 0.529 205 S N 0.775 116.457 115.700 -0.030 0.000 2.325 205 S HA 0.320 4.790 4.470 -0.000 0.000 0.228 205 S C -0.811 173.779 174.600 -0.017 0.000 0.942 205 S CA -0.694 57.489 58.200 -0.028 0.000 1.070 205 S CB 0.573 63.754 63.200 -0.033 0.000 1.232 205 S HN 0.498 nan 8.310 nan 0.000 0.405 206 V N 4.150 124.051 119.914 -0.021 0.000 2.432 206 V HA 0.533 4.653 4.120 -0.000 0.000 0.275 206 V C -0.111 175.971 176.094 -0.022 0.000 1.043 206 V CA -0.654 61.632 62.300 -0.023 0.000 0.925 206 V CB 1.168 32.975 31.823 -0.028 0.000 0.985 206 V HN 0.686 nan 8.190 nan 0.000 0.466 207 L N 5.785 126.997 121.223 -0.019 0.000 2.318 207 L HA 0.625 4.965 4.340 -0.000 0.000 0.277 207 L C 0.325 177.206 176.870 0.019 0.000 1.008 207 L CA 0.142 54.985 54.840 0.005 0.000 0.846 207 L CB 1.620 43.696 42.059 0.029 0.000 1.220 207 L HN 0.833 nan 8.230 nan 0.000 0.423 208 T N 2.751 117.307 114.554 0.003 0.000 2.749 208 T HA 0.636 4.986 4.350 -0.000 0.000 0.287 208 T C -0.343 174.354 174.700 -0.005 0.000 0.970 208 T CA -0.582 61.518 62.100 0.000 0.000 0.980 208 T CB 1.082 69.939 68.868 -0.017 0.000 0.924 208 T HN 0.299 nan 8.240 nan 0.000 0.456 209 V N 4.973 124.877 119.914 -0.017 0.000 2.439 209 V HA 0.355 4.475 4.120 -0.000 0.000 0.282 209 V C 0.255 176.314 176.094 -0.058 0.000 1.039 209 V CA -0.865 61.395 62.300 -0.066 0.000 0.913 209 V CB 0.695 32.414 31.823 -0.174 0.000 0.983 209 V HN 1.092 nan 8.190 nan 0.000 0.460 210 N N 4.768 123.440 118.700 -0.048 0.000 2.620 210 N HA -0.240 4.500 4.740 -0.000 0.000 0.293 210 N C 0.936 176.430 175.510 -0.027 0.000 1.178 210 N CA 1.127 54.156 53.050 -0.036 0.000 0.750 210 N CB -1.047 37.415 38.487 -0.041 0.000 0.949 210 N HN 0.947 nan 8.380 nan 0.000 0.555 211 N N -0.992 117.696 118.700 -0.021 0.000 2.608 211 N HA -0.310 4.430 4.740 -0.000 0.000 0.246 211 N C -0.661 174.841 175.510 -0.013 0.000 1.162 211 N CA 1.278 54.319 53.050 -0.016 0.000 0.736 211 N CB -0.196 38.284 38.487 -0.012 0.000 1.078 211 N HN 0.552 nan 8.380 nan 0.000 0.554 212 K N 0.474 120.866 120.400 -0.014 0.000 2.507 212 K HA 0.413 4.733 4.320 -0.000 0.000 0.252 212 K C -0.913 175.679 176.600 -0.013 0.000 0.943 212 K CA -0.268 56.014 56.287 -0.008 0.000 0.808 212 K CB 1.556 34.059 32.500 0.004 0.000 1.142 212 K HN 0.095 nan 8.250 nan 0.000 0.426 213 A N 3.644 126.438 122.820 -0.044 0.000 2.553 213 A HA -0.025 4.294 4.320 -0.000 0.000 0.258 213 A C 0.367 177.874 177.584 -0.129 0.000 1.069 213 A CA 0.541 52.523 52.037 -0.092 0.000 0.767 213 A CB -0.248 18.669 19.000 -0.138 0.000 0.997 213 A HN 0.941 nan 8.150 nan 0.000 0.512 214 H N 2.021 120.968 119.070 -0.204 0.000 2.615 214 H HA 0.474 5.030 4.556 -0.000 0.000 0.275 214 H C 0.154 175.337 175.328 -0.242 0.000 0.981 214 H CA 1.180 57.109 56.048 -0.199 0.000 1.252 214 H CB 0.287 30.004 29.762 -0.076 0.000 1.447 214 H HN 0.732 nan 8.280 nan 0.000 0.498 215 M N 0.251 119.697 119.600 -0.258 0.000 2.426 215 M HA 0.408 4.887 4.480 -0.000 0.000 0.289 215 M C -2.250 173.970 176.300 -0.133 0.000 1.168 215 M CA -0.766 54.377 55.300 -0.263 0.000 0.933 215 M CB 1.912 34.367 32.600 -0.241 0.000 1.750 215 M HN -0.175 nan 8.290 nan 0.000 0.494 216 V N 2.800 122.665 119.914 -0.081 0.000 2.409 216 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 216 V C -0.408 175.752 176.094 0.110 0.000 1.020 216 V CA -0.327 61.993 62.300 0.033 0.000 0.848 216 V CB 1.864 33.755 31.823 0.114 0.000 0.990 216 V HN 0.938 nan 8.190 nan 0.000 0.430 217 T N 6.807 121.396 114.554 0.058 0.000 2.770 217 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 217 T C -0.396 174.317 174.700 0.021 0.000 0.988 217 T CA -0.278 61.847 62.100 0.041 0.000 0.957 217 T CB 0.783 69.644 68.868 -0.011 0.000 0.930 217 T HN 0.337 nan 8.240 nan 0.000 0.443 218 L N 3.276 124.522 121.223 0.038 0.000 2.317 218 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 218 L C -0.115 176.543 176.870 -0.353 0.000 1.024 218 L CA -0.835 53.888 54.840 -0.195 0.000 0.810 218 L CB 1.311 43.204 42.059 -0.277 0.000 1.240 218 L HN 0.523 nan 8.230 nan 0.000 0.427 219 D N 2.920 123.066 120.400 -0.424 0.000 2.441 219 D HA 0.283 4.923 4.640 -0.000 0.000 0.231 219 D C -0.914 175.083 176.300 -0.504 0.000 1.073 219 D CA -0.243 53.548 54.000 -0.348 0.000 0.850 219 D CB 1.372 42.054 40.800 -0.197 0.000 1.062 219 D HN 0.204 nan 8.370 nan 0.000 0.524 220 Y N 0.482 120.462 120.300 -0.533 0.000 2.301 220 Y HA 0.295 4.845 4.550 -0.000 0.000 0.325 220 Y C 1.124 176.698 175.900 -0.544 0.000 1.203 220 Y CA -0.425 57.274 58.100 -0.668 0.000 1.255 220 Y CB 1.218 38.917 38.460 -1.269 0.000 1.232 220 Y HN 0.007 nan 8.280 nan 0.000 0.501 221 T N 2.668 117.137 114.554 -0.143 0.000 2.963 221 T HA 0.451 4.801 4.350 -0.000 0.000 0.328 221 T C -0.993 173.773 174.700 0.110 0.000 1.048 221 T CA -0.631 61.444 62.100 -0.043 0.000 1.033 221 T CB 0.152 68.956 68.868 -0.107 0.000 1.010 221 T HN 0.320 nan 8.240 nan 0.000 0.469 222 V N 3.635 123.671 119.914 0.203 0.000 2.384 222 V HA 0.402 4.522 4.120 -0.000 0.000 0.287 222 V C 0.369 176.653 176.094 0.316 0.000 1.020 222 V CA -0.982 61.483 62.300 0.276 0.000 0.850 222 V CB 1.660 33.663 31.823 0.300 0.000 0.987 222 V HN 0.816 nan 8.190 nan 0.000 0.436 223 Q N 3.578 123.557 119.800 0.300 0.000 2.286 223 Q HA 0.293 4.633 4.340 -0.000 0.000 0.267 223 Q C -0.887 175.103 176.000 -0.018 0.000 1.028 223 Q CA -0.254 55.567 55.803 0.029 0.000 0.901 223 Q CB 1.340 30.006 28.738 -0.121 0.000 1.183 223 Q HN 0.610 nan 8.270 nan 0.000 0.392 224 V N 8.370 128.245 119.914 -0.065 0.000 2.389 224 V HA 0.184 4.304 4.120 -0.000 0.000 0.264 224 V C -2.002 174.054 176.094 -0.064 0.000 1.049 224 V CA -1.611 60.678 62.300 -0.019 0.000 0.932 224 V CB 0.768 32.596 31.823 0.009 0.000 1.011 224 V HN 0.850 nan 8.190 nan 0.000 0.475 225 P HA 0.059 nan 4.420 nan 0.000 0.259 225 P C 0.930 178.203 177.300 -0.044 0.000 1.155 225 P CA 2.002 65.079 63.100 -0.037 0.000 0.759 225 P CB 0.099 31.795 31.700 -0.007 0.000 0.753 226 G N 3.907 112.669 108.800 -0.063 0.000 2.972 226 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.265 226 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.265 226 G C 0.624 175.477 174.900 -0.079 0.000 1.506 226 G CA 0.487 45.555 45.100 -0.054 0.000 1.016 226 G HN 1.081 nan 8.290 nan 0.000 0.563 227 A N -0.082 122.705 122.820 -0.055 0.000 2.771 227 A HA 0.462 4.782 4.320 -0.000 0.000 0.294 227 A C 1.928 179.483 177.584 -0.047 0.000 1.500 227 A CA 2.078 54.084 52.037 -0.052 0.000 0.829 227 A CB -1.634 17.315 19.000 -0.085 0.000 0.998 227 A HN 3.129 nan 8.150 nan 0.000 0.526 228 G N -2.203 106.577 108.800 -0.034 0.000 2.306 228 G HA2 0.564 4.524 3.960 -0.000 0.000 0.340 228 G HA3 0.564 4.524 3.960 -0.000 0.000 0.340 228 G C -0.620 174.269 174.900 -0.018 0.000 1.630 228 G CA 0.070 45.157 45.100 -0.020 0.000 0.937 228 G HN 1.624 nan 8.290 nan 0.000 0.693 229 R N 0.882 121.378 120.500 -0.007 0.000 2.893 229 R HA 0.431 4.771 4.340 -0.000 0.000 0.279 229 R C 0.511 176.809 176.300 -0.003 0.000 1.076 229 R CA -0.095 56.003 56.100 -0.004 0.000 1.203 229 R CB -0.415 29.886 30.300 0.002 0.000 1.137 229 R HN 0.869 nan 8.270 nan 0.000 0.541 230 D N -1.201 119.199 120.400 -0.001 0.000 2.531 230 D HA 0.292 4.932 4.640 -0.000 0.000 0.239 230 D C 0.903 177.208 176.300 0.008 0.000 1.144 230 D CA 0.642 54.644 54.000 0.002 0.000 0.869 230 D CB 0.321 41.123 40.800 0.004 0.000 1.160 230 D HN 0.786 nan 8.370 nan 0.000 0.484 231 G N 1.537 110.343 108.800 0.011 0.000 2.278 231 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.210 231 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.210 231 G C 0.161 175.077 174.900 0.026 0.000 1.000 231 G CA -0.146 44.965 45.100 0.019 0.000 0.635 231 G HN 1.360 nan 8.290 nan 0.000 0.495 232 A N 1.391 124.222 122.820 0.018 0.000 2.522 232 A HA 0.796 5.116 4.320 -0.000 0.000 0.285 232 A C -2.799 174.784 177.584 -0.001 0.000 1.198 232 A CA -1.047 51.005 52.037 0.026 0.000 0.742 232 A CB 1.931 20.946 19.000 0.025 0.000 1.176 232 A HN 0.196 nan 8.150 nan 0.000 0.444 233 P HA 0.559 nan 4.420 nan 0.000 0.286 233 P C 0.122 177.286 177.300 -0.228 0.000 1.261 233 P CA -0.076 62.934 63.100 -0.149 0.000 0.821 233 P CB 1.954 33.556 31.700 -0.164 0.000 1.013 234 G N 1.224 109.782 108.800 -0.404 0.000 2.448 234 G HA2 0.689 4.649 3.960 -0.000 0.000 0.324 234 G HA3 0.689 4.649 3.960 -0.000 0.000 0.324 234 G C -1.509 173.060 174.900 -0.551 0.000 1.203 234 G CA -0.472 44.463 45.100 -0.276 0.000 0.954 234 G HN 0.291 nan 8.290 nan 0.000 0.480 235 F N -0.080 119.898 119.950 0.046 0.000 2.631 235 F HA 0.763 5.290 4.527 -0.000 0.000 0.328 235 F C 0.465 176.309 175.800 0.072 0.000 1.067 235 F CA -1.118 56.917 58.000 0.058 0.000 0.969 235 F CB 2.477 41.504 39.000 0.045 0.000 1.332 235 F HN 0.494 nan 8.300 nan 0.000 0.490 236 S N 0.842 116.727 115.700 0.308 0.000 2.500 236 S HA 0.685 5.155 4.470 -0.000 0.000 0.301 236 S C -1.447 173.304 174.600 0.252 0.000 1.092 236 S CA -0.784 57.567 58.200 0.253 0.000 1.030 236 S CB 1.056 64.407 63.200 0.252 0.000 1.031 236 S HN 0.605 nan 8.310 nan 0.000 0.483 237 K N 3.270 123.795 120.400 0.209 0.000 2.376 237 K HA 0.607 4.927 4.320 -0.000 0.000 0.257 237 K C -1.257 175.459 176.600 0.193 0.000 0.939 237 K CA -0.565 55.785 56.287 0.104 0.000 0.809 237 K CB 1.448 33.971 32.500 0.037 0.000 1.121 237 K HN 0.679 nan 8.250 nan 0.000 0.425 238 F N -0.537 119.464 119.950 0.084 0.000 2.626 238 F HA 0.629 5.156 4.527 -0.000 0.000 0.311 238 F C -0.923 174.959 175.800 0.136 0.000 1.088 238 F CA -1.325 56.715 58.000 0.068 0.000 0.949 238 F CB 1.511 40.528 39.000 0.028 0.000 1.322 238 F HN 0.389 nan 8.300 nan 0.000 0.461 239 R N 2.344 122.989 120.500 0.243 0.000 2.686 239 R HA 0.806 5.146 4.340 -0.000 0.000 0.286 239 R C -2.420 173.990 176.300 0.185 0.000 0.969 239 R CA -0.695 55.502 56.100 0.161 0.000 0.898 239 R CB 1.967 32.291 30.300 0.040 0.000 1.183 239 R HN 0.754 nan 8.270 nan 0.000 0.456 240 L N 1.664 123.015 121.223 0.213 0.000 2.388 240 L HA 0.512 4.851 4.340 -0.000 0.000 0.264 240 L C -0.824 175.923 176.870 -0.205 0.000 0.998 240 L CA -0.559 54.307 54.840 0.043 0.000 0.817 240 L CB 2.423 44.652 42.059 0.284 0.000 1.338 240 L HN 0.786 nan 8.230 nan 0.000 0.414 241 S N 2.092 117.547 115.700 -0.408 0.000 2.500 241 S HA 0.835 5.305 4.470 -0.000 0.000 0.301 241 S C -1.247 172.968 174.600 -0.641 0.000 1.092 241 S CA -0.571 57.404 58.200 -0.375 0.000 1.030 241 S CB 1.396 64.508 63.200 -0.147 0.000 1.031 241 S HN 0.339 nan 8.310 nan 0.000 0.483 242 Y N 0.107 120.394 120.300 -0.021 0.000 2.576 242 Y HA 0.490 5.040 4.550 -0.000 0.000 0.346 242 Y C -0.646 175.172 175.900 -0.137 0.000 1.018 242 Y CA -1.347 56.724 58.100 -0.049 0.000 1.050 242 Y CB 0.973 39.450 38.460 0.028 0.000 1.280 242 Y HN 0.726 nan 8.280 nan 0.000 0.474 243 Y N 4.936 125.169 120.300 -0.111 0.000 2.327 243 Y HA 0.401 4.951 4.550 -0.000 0.000 0.336 243 Y C -2.419 173.109 175.900 -0.621 0.000 1.035 243 Y CA -2.878 55.033 58.100 -0.314 0.000 1.165 243 Y CB 1.305 39.596 38.460 -0.282 0.000 1.181 243 Y HN 0.262 nan 8.280 nan 0.000 0.494 244 P HA 0.070 nan 4.420 nan 0.000 0.268 244 P C -1.365 175.559 177.300 -0.626 0.000 1.541 244 P CA 0.274 62.716 63.100 -1.097 0.000 1.093 244 P CB -0.432 30.909 31.700 -0.598 0.000 1.551 245 H N 1.391 120.282 119.070 -0.297 0.000 2.878 245 H HA 0.145 4.701 4.556 -0.000 0.000 0.290 245 H C 0.446 175.807 175.328 0.054 0.000 1.065 245 H CA 0.045 56.142 56.048 0.082 0.000 1.477 245 H CB 0.172 29.989 29.762 0.091 0.000 1.484 245 H HN 0.392 nan 8.280 nan 0.000 0.504 246 C N 4.797 124.222 119.300 0.210 0.000 2.601 246 C HA -0.044 4.416 4.460 -0.000 0.000 0.409 246 C C 2.014 177.101 174.990 0.160 0.000 1.293 246 C CA -0.476 58.645 59.018 0.172 0.000 2.101 246 C CB -0.139 27.681 27.740 0.133 0.000 2.639 246 C HN 0.861 nan 8.230 nan 0.000 0.592 247 L N 5.199 126.482 121.223 0.099 0.000 1.965 247 L HA -0.220 4.120 4.340 -0.000 0.000 0.226 247 L C 2.502 179.454 176.870 0.136 0.000 1.083 247 L CA 2.892 57.751 54.840 0.031 0.000 0.790 247 L CB -1.361 40.444 42.059 -0.423 0.000 0.898 247 L HN 0.819 nan 8.230 nan 0.000 0.439 248 A N -1.476 121.391 122.820 0.078 0.000 1.915 248 A HA -0.349 3.971 4.320 -0.000 0.000 0.220 248 A C 2.558 180.202 177.584 0.101 0.000 1.198 248 A CA 2.934 55.023 52.037 0.087 0.000 0.647 248 A CB -1.462 17.580 19.000 0.070 0.000 0.825 248 A HN 0.682 nan 8.150 nan 0.000 0.456 249 S N -1.971 113.809 115.700 0.134 0.000 2.356 249 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 249 S C 1.788 176.457 174.600 0.115 0.000 1.032 249 S CA 1.591 59.873 58.200 0.137 0.000 1.005 249 S CB -0.517 62.807 63.200 0.207 0.000 0.867 249 S HN 0.542 nan 8.310 nan 0.000 0.449 250 F N 2.117 122.084 119.950 0.028 0.000 2.134 250 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 250 F C 2.537 178.205 175.800 -0.220 0.000 1.097 250 F CA 2.033 59.964 58.000 -0.114 0.000 1.264 250 F CB -0.945 37.992 39.000 -0.105 0.000 1.001 250 F HN 0.193 nan 8.300 nan 0.000 0.479 251 T N -0.239 114.359 114.554 0.073 0.000 2.665 251 T HA -0.306 4.044 4.350 -0.000 0.000 0.268 251 T C 1.877 176.402 174.700 -0.291 0.000 1.035 251 T CA 1.862 63.883 62.100 -0.132 0.000 1.151 251 T CB -0.439 68.436 68.868 0.011 0.000 0.862 251 T HN 0.470 nan 8.240 nan 0.000 0.438 252 E N 0.120 120.226 120.200 -0.157 0.000 2.031 252 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 252 E C 2.215 178.701 176.600 -0.191 0.000 0.994 252 E CA 0.883 57.200 56.400 -0.137 0.000 0.800 252 E CB -0.179 29.486 29.700 -0.058 0.000 0.752 252 E HN 0.198 nan 8.360 nan 0.000 0.447 253 L N 0.859 121.933 121.223 -0.250 0.000 1.971 253 L HA -0.178 4.161 4.340 -0.000 0.000 0.215 253 L C 2.609 179.230 176.870 -0.416 0.000 1.072 253 L CA 1.629 56.277 54.840 -0.320 0.000 0.758 253 L CB -1.148 40.664 42.059 -0.411 0.000 0.889 253 L HN 0.181 nan 8.230 nan 0.000 0.433 254 V N -0.728 118.788 119.914 -0.664 0.000 2.332 254 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 254 V C 2.521 178.547 176.094 -0.114 0.000 1.055 254 V CA 2.043 64.037 62.300 -0.509 0.000 1.038 254 V CB -0.233 31.242 31.823 -0.580 0.000 0.651 254 V HN 0.645 nan 8.190 nan 0.000 0.450 255 Q N -0.526 119.187 119.800 -0.144 0.000 2.050 255 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 255 Q C 2.277 178.306 176.000 0.048 0.000 0.980 255 Q CA 2.037 57.833 55.803 -0.012 0.000 0.840 255 Q CB -0.280 28.383 28.738 -0.126 0.000 0.898 255 Q HN 0.856 nan 8.270 nan 0.000 0.424 256 E N 0.607 120.777 120.200 -0.049 0.000 2.160 256 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 256 E C 1.792 178.361 176.600 -0.050 0.000 0.991 256 E CA 0.934 57.309 56.400 -0.041 0.000 0.810 256 E CB -0.067 29.591 29.700 -0.070 0.000 0.742 256 E HN 0.306 nan 8.360 nan 0.000 0.466 257 A N 0.206 122.959 122.820 -0.111 0.000 2.024 257 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 257 A C 1.488 178.888 177.584 -0.306 0.000 1.164 257 A CA 0.968 52.860 52.037 -0.242 0.000 0.643 257 A CB -0.594 18.170 19.000 -0.392 0.000 0.806 257 A HN 0.379 nan 8.150 nan 0.000 0.451 258 F N -0.735 119.172 119.950 -0.072 0.000 2.693 258 F HA 0.352 4.879 4.527 -0.000 0.000 0.303 258 F C 1.755 177.539 175.800 -0.027 0.000 1.097 258 F CA 0.437 58.413 58.000 -0.039 0.000 1.330 258 F CB 0.049 39.031 39.000 -0.029 0.000 1.067 258 F HN 0.316 nan 8.300 nan 0.000 0.565 259 G N 0.491 109.346 108.800 0.091 0.000 2.225 259 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.267 259 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.267 259 G C 1.380 176.321 174.900 0.068 0.000 1.024 259 G CA 0.266 45.399 45.100 0.056 0.000 0.784 259 G HN 1.108 nan 8.290 nan 0.000 0.507 260 G N -1.399 107.454 108.800 0.090 0.000 2.212 260 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.266 260 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.266 260 G C 0.651 175.586 174.900 0.058 0.000 0.978 260 G CA 0.797 45.933 45.100 0.059 0.000 0.632 260 G HN 1.118 nan 8.290 nan 0.000 0.537 261 R N 0.827 121.380 120.500 0.089 0.000 3.266 261 R HA 0.533 4.873 4.340 -0.000 0.000 0.224 261 R C 0.662 176.985 176.300 0.038 0.000 1.525 261 R CA 0.553 56.694 56.100 0.068 0.000 1.364 261 R CB -1.258 29.093 30.300 0.086 0.000 1.276 261 R HN 1.137 nan 8.270 nan 0.000 0.660 262 C N -1.575 117.704 119.300 -0.035 0.000 3.211 262 C HA 0.474 4.934 4.460 -0.000 0.000 0.350 262 C C -1.331 173.598 174.990 -0.103 0.000 1.413 262 C CA -1.095 57.822 59.018 -0.169 0.000 1.203 262 C CB 1.722 29.188 27.740 -0.457 0.000 1.506 262 C HN 0.584 nan 8.230 nan 0.000 0.448 263 Q N 0.725 120.447 119.800 -0.130 0.000 2.320 263 Q HA 0.503 4.843 4.340 -0.000 0.000 0.268 263 Q C -0.991 174.992 176.000 -0.029 0.000 1.023 263 Q CA -0.090 55.687 55.803 -0.044 0.000 0.744 263 Q CB 0.923 29.642 28.738 -0.031 0.000 1.246 263 Q HN 0.814 nan 8.270 nan 0.000 0.462 264 H N 1.393 120.431 119.070 -0.054 0.000 2.502 264 H HA 0.744 5.300 4.556 -0.000 0.000 0.338 264 H C -1.027 174.320 175.328 0.032 0.000 1.155 264 H CA -0.009 56.031 56.048 -0.013 0.000 1.237 264 H CB 1.622 31.393 29.762 0.016 0.000 1.534 264 H HN 0.725 nan 8.280 nan 0.000 0.523 265 S N 3.140 118.390 115.700 -0.750 0.000 2.578 265 S HA 0.429 4.899 4.470 -0.000 0.000 0.272 265 S C -1.580 172.695 174.600 -0.541 0.000 1.145 265 S CA -0.579 57.370 58.200 -0.419 0.000 0.835 265 S CB 1.336 64.456 63.200 -0.133 0.000 1.104 265 S HN 0.617 nan 8.310 nan 0.000 0.458 266 V N 2.586 122.340 119.914 -0.266 0.000 2.808 266 V HA 0.803 4.923 4.120 -0.000 0.000 0.308 266 V C -1.783 174.232 176.094 -0.132 0.000 1.099 266 V CA -0.871 61.261 62.300 -0.281 0.000 0.920 266 V CB 1.447 33.050 31.823 -0.366 0.000 1.014 266 V HN 1.083 nan 8.190 nan 0.000 0.425 267 L N 5.268 126.355 121.223 -0.226 0.000 2.322 267 L HA 0.865 5.205 4.340 -0.000 0.000 0.269 267 L C 1.432 178.173 176.870 -0.215 0.000 1.012 267 L CA -0.096 54.636 54.840 -0.181 0.000 0.815 267 L CB 1.404 43.245 42.059 -0.363 0.000 1.295 267 L HN 0.737 nan 8.230 nan 0.000 0.438 268 G N -0.513 108.235 108.800 -0.086 0.000 2.707 268 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.204 268 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.204 268 G C 0.079 174.770 174.900 -0.349 0.000 1.435 268 G CA 0.418 45.412 45.100 -0.177 0.000 0.890 268 G HN 0.673 nan 8.290 nan 0.000 0.552 269 D N -0.149 120.143 120.400 -0.180 0.000 3.123 269 D HA 0.393 5.033 4.640 -0.000 0.000 0.305 269 D C -0.287 175.931 176.300 -0.137 0.000 1.373 269 D CA -0.598 53.278 54.000 -0.206 0.000 0.889 269 D CB -0.367 40.441 40.800 0.013 0.000 1.070 269 D HN 0.263 nan 8.370 nan 0.000 0.494 270 F N -0.334 119.369 119.950 -0.411 0.000 2.737 270 F HA -0.283 4.244 4.527 -0.000 0.000 0.288 270 F C 0.453 175.985 175.800 -0.447 0.000 0.708 270 F CA 0.433 58.054 58.000 -0.631 0.000 1.483 270 F CB -0.840 37.838 39.000 -0.537 0.000 1.745 270 F HN 0.001 nan 8.300 nan 0.000 0.354 271 K N -0.626 119.667 120.400 -0.178 0.000 2.395 271 K HA 0.646 4.966 4.320 -0.000 0.000 0.247 271 K C -2.740 173.827 176.600 -0.054 0.000 0.973 271 K CA -2.087 54.138 56.287 -0.102 0.000 0.828 271 K CB 1.036 33.456 32.500 -0.133 0.000 1.272 271 K HN -0.331 nan 8.250 nan 0.000 0.439 272 P HA 0.018 nan 4.420 nan 0.000 0.267 272 P C -1.116 176.241 177.300 0.094 0.000 1.200 272 P CA 0.137 63.258 63.100 0.035 0.000 0.772 272 P CB 0.146 31.860 31.700 0.024 0.000 0.855 273 Y N 2.986 123.286 120.300 -0.001 0.000 2.331 273 Y HA 0.540 5.090 4.550 -0.000 0.000 0.334 273 Y C -0.392 175.540 175.900 0.053 0.000 0.960 273 Y CA -0.888 57.239 58.100 0.046 0.000 1.130 273 Y CB 1.490 40.007 38.460 0.094 0.000 1.164 273 Y HN 0.231 nan 8.280 nan 0.000 0.458 274 R N 6.982 127.089 120.500 -0.655 0.000 2.513 274 R HA 0.441 4.781 4.340 -0.000 0.000 0.301 274 R C -2.846 173.016 176.300 -0.730 0.000 0.968 274 R CA -2.082 53.721 56.100 -0.494 0.000 0.872 274 R CB 1.612 31.779 30.300 -0.222 0.000 1.177 274 R HN 0.462 nan 8.270 nan 0.000 0.444 275 P HA 0.018 nan 4.420 nan 0.000 0.264 275 P C 0.597 177.813 177.300 -0.139 0.000 1.183 275 P CA 0.868 63.820 63.100 -0.247 0.000 0.763 275 P CB 0.775 32.467 31.700 -0.013 0.000 0.807 276 G N 1.420 110.186 108.800 -0.057 0.000 2.195 276 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 276 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 276 G C 0.165 175.045 174.900 -0.034 0.000 0.984 276 G CA 0.178 45.266 45.100 -0.021 0.000 0.633 276 G HN 0.774 nan 8.290 nan 0.000 0.525 277 Q N 0.253 120.000 119.800 -0.087 0.000 2.361 277 Q HA 0.657 4.997 4.340 -0.000 0.000 0.276 277 Q C 1.656 177.666 176.000 0.018 0.000 1.022 277 Q CA 0.607 56.380 55.803 -0.051 0.000 0.898 277 Q CB 1.034 29.714 28.738 -0.097 0.000 1.246 277 Q HN 0.995 nan 8.270 nan 0.000 0.410 278 A N 3.632 126.473 122.820 0.034 0.000 1.859 278 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 278 A C 0.681 178.312 177.584 0.077 0.000 1.209 278 A CA 1.377 53.445 52.037 0.051 0.000 0.639 278 A CB -1.148 17.883 19.000 0.052 0.000 0.835 278 A HN 0.871 nan 8.150 nan 0.000 0.450 279 Y N 0.405 120.691 120.300 -0.024 0.000 2.805 279 Y HA 0.260 4.810 4.550 -0.000 0.000 0.331 279 Y C -0.303 175.581 175.900 -0.027 0.000 1.241 279 Y CA 0.099 58.178 58.100 -0.036 0.000 1.546 279 Y CB 0.393 38.830 38.460 -0.040 0.000 1.248 279 Y HN 0.066 nan 8.280 nan 0.000 0.559 280 V N 9.985 129.504 119.914 -0.658 0.000 2.318 280 V HA 0.247 4.367 4.120 -0.000 0.000 0.271 280 V C -1.886 173.593 176.094 -1.025 0.000 1.030 280 V CA -1.811 60.131 62.300 -0.596 0.000 0.844 280 V CB 0.675 32.221 31.823 -0.460 0.000 1.015 280 V HN 0.710 nan 8.190 nan 0.000 0.460 281 P HA 0.156 nan 4.420 nan 0.000 0.272 281 P C 0.453 177.282 177.300 -0.785 0.000 1.223 281 P CA -0.237 62.404 63.100 -0.765 0.000 0.784 281 P CB 1.281 32.585 31.700 -0.661 0.000 0.923 282 C N 0.342 119.251 119.300 -0.651 0.000 2.512 282 C HA 0.150 4.610 4.460 -0.000 0.000 0.276 282 C C 0.773 175.171 174.990 -0.987 0.000 1.368 282 C CA 0.517 59.083 59.018 -0.753 0.000 1.755 282 C CB -1.189 26.173 27.740 -0.630 0.000 2.008 282 C HN 0.513 nan 8.230 nan 0.000 0.511 283 Y N -2.092 117.882 120.300 -0.544 0.000 2.605 283 Y HA 0.572 5.122 4.550 -0.000 0.000 0.343 283 Y C -0.515 174.907 175.900 -0.797 0.000 1.036 283 Y CA -1.074 56.719 58.100 -0.511 0.000 1.065 283 Y CB 1.027 39.280 38.460 -0.346 0.000 1.288 283 Y HN -0.082 nan 8.280 nan 0.000 0.481 284 F N 2.790 122.497 119.950 -0.405 0.000 2.499 284 F HA 0.454 4.981 4.527 -0.000 0.000 0.333 284 F C -0.889 174.486 175.800 -0.709 0.000 1.138 284 F CA -0.879 56.725 58.000 -0.659 0.000 0.945 284 F CB 1.101 39.618 39.000 -0.805 0.000 1.181 284 F HN 0.111 nan 8.300 nan 0.000 0.435 285 I N 4.152 124.405 120.570 -0.529 0.000 2.304 285 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 285 I C 0.065 175.941 176.117 -0.401 0.000 1.018 285 I CA -0.464 60.518 61.300 -0.530 0.000 1.260 285 I CB 0.379 37.818 38.000 -0.934 0.000 1.390 285 I HN 0.518 nan 8.210 nan 0.000 0.475 286 H N 5.479 124.464 119.070 -0.142 0.000 2.562 286 H HA 0.408 4.964 4.556 -0.000 0.000 0.314 286 H C -0.566 174.753 175.328 -0.014 0.000 1.079 286 H CA -0.440 55.593 56.048 -0.025 0.000 1.349 286 H CB 2.301 32.203 29.762 0.234 0.000 1.432 286 H HN 0.256 nan 8.280 nan 0.000 0.479 287 V N 6.038 125.953 119.914 0.001 0.000 2.357 287 V HA 0.178 4.298 4.120 -0.000 0.000 0.284 287 V C -0.122 175.937 176.094 -0.059 0.000 1.018 287 V CA -0.663 61.661 62.300 0.040 0.000 0.841 287 V CB 1.587 33.481 31.823 0.118 0.000 0.991 287 V HN 0.492 nan 8.190 nan 0.000 0.437 288 L N 4.577 125.766 121.223 -0.058 0.000 2.346 288 L HA 0.636 4.976 4.340 -0.000 0.000 0.274 288 L C -0.189 176.503 176.870 -0.296 0.000 1.007 288 L CA -0.461 54.251 54.840 -0.213 0.000 0.818 288 L CB 1.985 43.829 42.059 -0.358 0.000 1.284 288 L HN 0.649 nan 8.230 nan 0.000 0.424 289 K N 3.499 123.705 120.400 -0.324 0.000 2.559 289 K HA 0.248 4.568 4.320 -0.000 0.000 0.249 289 K C -0.402 176.042 176.600 -0.260 0.000 0.958 289 K CA -0.611 55.527 56.287 -0.249 0.000 0.901 289 K CB 1.495 33.901 32.500 -0.156 0.000 1.124 289 K HN 0.537 nan 8.250 nan 0.000 0.437 290 K N 2.171 122.439 120.400 -0.220 0.000 2.436 290 K HA -0.021 4.299 4.320 -0.000 0.000 0.275 290 K C 0.760 177.349 176.600 -0.018 0.000 0.999 290 K CA 0.730 56.965 56.287 -0.086 0.000 0.980 290 K CB 0.725 33.305 32.500 0.134 0.000 0.919 290 K HN 0.777 nan 8.250 nan 0.000 0.484 291 T N -0.156 114.402 114.554 0.007 0.000 2.987 291 T HA 0.268 4.618 4.350 -0.000 0.000 0.248 291 T C 0.696 175.419 174.700 0.038 0.000 0.997 291 T CA 0.186 62.298 62.100 0.019 0.000 1.013 291 T CB 0.514 69.388 68.868 0.010 0.000 1.077 291 T HN 0.536 nan 8.240 nan 0.000 0.483 292 G N 0.000 108.832 108.800 0.053 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 45.132 45.100 0.053 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925